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 3k2o_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXNHKSKKRI REAKRSARPE LKDSLDWTRH NYYESFSLSP AAVADNVERA DATA SEQUENCE DALQLSVEEF VERYERPYKP VVLLNAQEGW SAQEKWTLER LKRKYRNQKF DATA SEQUENCE KCGEDNDGYS VKXKXKYYIE YXESTRDDSP LYIFDSSYGE HPKRRKLLED DATA SEQUENCE YKVPKFFTDD LFQYAGEKRR PPYRWFVXGP PRSGTGIHID PLGTSAWNAL DATA SEQUENCE VQGHKRWCLF PTSTPRELIK VTRDEGGNQQ DEAITWFNVI YPRTQLPTWP DATA SEQUENCE PEFKPLEILQ KPGETVFVPG GWWHVVLNLD TTIAITQNFA SSTNFPVVWH DATA SEQUENCE KTVRGRPKLS RKWYRILKQE HPELAVLADS VDLQE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.339 175.328 0.019 0.000 0.993 0 H CA 0.000 56.055 56.048 0.012 0.000 1.023 0 H CB 0.000 29.769 29.762 0.012 0.000 1.292 3 H N 0.224 119.284 119.070 -0.017 0.000 2.352 3 H HA -0.058 4.503 4.556 0.008 0.000 0.299 3 H C 1.267 176.559 175.328 -0.060 0.000 1.097 3 H CA 2.283 58.311 56.048 -0.034 0.000 1.311 3 H CB 0.296 30.043 29.762 -0.024 0.000 1.377 3 H HN 0.665 nan 8.280 nan 0.000 0.504 4 K N 0.144 120.566 120.400 0.037 0.000 2.057 4 K HA -0.096 4.229 4.320 0.008 0.000 0.207 4 K C 2.398 178.833 176.600 -0.275 0.000 1.049 4 K CA 1.402 57.650 56.287 -0.065 0.000 0.931 4 K CB 0.140 32.657 32.500 0.028 0.000 0.714 4 K HN 0.147 nan 8.250 nan 0.000 0.440 5 S N 1.087 116.643 115.700 -0.240 0.000 2.368 5 S HA -0.101 4.373 4.470 0.008 0.000 0.225 5 S C 1.671 176.078 174.600 -0.322 0.000 1.030 5 S CA 1.288 59.255 58.200 -0.387 0.000 0.999 5 S CB -0.117 63.052 63.200 -0.053 0.000 0.844 5 S HN 0.347 nan 8.310 nan 0.000 0.459 6 K N 1.233 121.493 120.400 -0.234 0.000 2.097 6 K HA -0.095 4.230 4.320 0.008 0.000 0.206 6 K C 2.241 178.679 176.600 -0.271 0.000 1.049 6 K CA 1.040 57.193 56.287 -0.223 0.000 0.933 6 K CB -0.136 32.241 32.500 -0.206 0.000 0.717 6 K HN 0.258 nan 8.250 nan 0.000 0.442 7 K N 1.015 121.212 120.400 -0.338 0.000 2.026 7 K HA -0.126 4.199 4.320 0.008 0.000 0.208 7 K C 2.168 178.625 176.600 -0.237 0.000 1.048 7 K CA 1.070 57.183 56.287 -0.290 0.000 0.929 7 K CB 0.136 32.464 32.500 -0.287 0.000 0.713 7 K HN -0.043 nan 8.250 nan 0.000 0.439 8 R N 0.654 120.972 120.500 -0.303 0.000 2.091 8 R HA -0.108 4.237 4.340 0.008 0.000 0.238 8 R C 2.326 178.494 176.300 -0.220 0.000 1.136 8 R CA 1.320 57.251 56.100 -0.282 0.000 0.959 8 R CB -0.662 29.347 30.300 -0.486 0.000 0.856 8 R HN 0.378 nan 8.270 nan 0.000 0.437 9 I N 0.296 120.723 120.570 -0.238 0.000 2.252 9 I HA -0.243 3.932 4.170 0.008 0.000 0.245 9 I C 2.871 178.855 176.117 -0.221 0.000 1.102 9 I CA 1.051 62.219 61.300 -0.219 0.000 1.385 9 I CB -0.321 37.567 38.000 -0.186 0.000 1.064 9 I HN 0.134 nan 8.210 nan 0.000 0.414 10 R N 1.417 121.801 120.500 -0.194 0.000 2.073 10 R HA -0.207 4.138 4.340 0.008 0.000 0.234 10 R C 2.083 178.312 176.300 -0.118 0.000 1.134 10 R CA 1.835 57.837 56.100 -0.163 0.000 0.952 10 R CB -0.157 30.057 30.300 -0.142 0.000 0.850 10 R HN 0.399 nan 8.270 nan 0.000 0.433 11 E N -0.055 120.081 120.200 -0.107 0.000 2.077 11 E HA -0.185 4.170 4.350 0.008 0.000 0.193 11 E C 1.972 178.540 176.600 -0.053 0.000 0.989 11 E CA 1.219 57.579 56.400 -0.067 0.000 0.800 11 E CB -0.122 29.538 29.700 -0.066 0.000 0.746 11 E HN 0.497 nan 8.360 nan 0.000 0.452 12 A N 1.662 124.434 122.820 -0.081 0.000 1.898 12 A HA -0.197 4.128 4.320 0.008 0.000 0.216 12 A C 1.948 179.509 177.584 -0.038 0.000 1.181 12 A CA 1.328 53.327 52.037 -0.065 0.000 0.620 12 A CB -0.241 18.701 19.000 -0.096 0.000 0.819 12 A HN 0.037 nan 8.150 nan 0.000 0.442 13 K N -0.742 119.609 120.400 -0.082 0.000 2.097 13 K HA -0.108 4.217 4.320 0.008 0.000 0.206 13 K C 2.163 178.874 176.600 0.184 0.000 1.049 13 K CA 1.174 57.471 56.287 0.018 0.000 0.933 13 K CB -0.139 32.214 32.500 -0.246 0.000 0.717 13 K HN 0.227 nan 8.250 nan 0.000 0.442 14 R N 0.367 120.921 120.500 0.090 0.000 2.115 14 R HA 0.028 4.373 4.340 0.008 0.000 0.226 14 R C 2.247 178.594 176.300 0.078 0.000 1.100 14 R CA 0.961 57.120 56.100 0.099 0.000 0.980 14 R CB -0.446 29.884 30.300 0.051 0.000 0.875 14 R HN 0.098 nan 8.270 nan 0.000 0.445 15 S N 0.913 116.647 115.700 0.056 0.000 2.377 15 S HA 0.022 4.497 4.470 0.008 0.000 0.223 15 S C 2.005 176.640 174.600 0.059 0.000 1.030 15 S CA 0.964 59.192 58.200 0.047 0.000 0.970 15 S CB 0.011 63.230 63.200 0.031 0.000 0.830 15 S HN 0.429 nan 8.310 nan 0.000 0.473 16 A N 1.150 124.018 122.820 0.080 0.000 1.970 16 A HA 0.103 4.428 4.320 0.008 0.000 0.216 16 A C 1.143 178.784 177.584 0.094 0.000 1.170 16 A CA 0.824 52.915 52.037 0.090 0.000 0.645 16 A CB 0.089 19.155 19.000 0.110 0.000 0.816 16 A HN 0.203 nan 8.150 nan 0.000 0.447 17 R N -0.998 119.579 120.500 0.128 0.000 2.644 17 R HA 0.239 4.584 4.340 0.008 0.000 0.271 17 R C -2.662 173.670 176.300 0.053 0.000 1.687 17 R CA -1.487 54.648 56.100 0.059 0.000 1.655 17 R CB 0.314 30.602 30.300 -0.019 0.000 1.285 17 R HN 0.211 nan 8.270 nan 0.000 0.643 18 P HA -0.143 nan 4.420 nan 0.000 0.223 18 P C 1.163 178.467 177.300 0.008 0.000 1.151 18 P CA 0.913 64.033 63.100 0.034 0.000 0.787 18 P CB 0.399 32.111 31.700 0.020 0.000 0.788 19 E N 0.241 120.425 120.200 -0.026 0.000 2.347 19 E HA -0.085 4.270 4.350 0.008 0.000 0.196 19 E C 0.333 176.891 176.600 -0.071 0.000 1.008 19 E CA 0.479 56.851 56.400 -0.046 0.000 0.852 19 E CB -0.691 28.975 29.700 -0.058 0.000 0.783 19 E HN 0.304 nan 8.360 nan 0.000 0.505 20 L N 2.329 123.489 121.223 -0.104 0.000 2.268 20 L HA 0.205 4.550 4.340 0.008 0.000 0.289 20 L C 1.190 178.070 176.870 0.016 0.000 1.064 20 L CA -0.591 54.162 54.840 -0.144 0.000 0.824 20 L CB 0.984 42.754 42.059 -0.482 0.000 1.202 20 L HN -0.222 nan 8.230 nan 0.000 0.433 21 K N 1.583 121.996 120.400 0.020 0.000 2.116 21 K HA 0.013 4.338 4.320 0.008 0.000 0.203 21 K C 0.282 176.937 176.600 0.091 0.000 1.052 21 K CA 0.767 57.086 56.287 0.052 0.000 0.952 21 K CB -0.094 32.420 32.500 0.023 0.000 0.729 21 K HN 0.739 nan 8.250 nan 0.000 0.446 22 D N -2.460 118.006 120.400 0.110 0.000 2.636 22 D HA 0.087 4.732 4.640 0.008 0.000 0.275 22 D C 0.592 177.016 176.300 0.207 0.000 1.130 22 D CA -0.631 53.444 54.000 0.125 0.000 1.031 22 D CB 0.738 41.578 40.800 0.067 0.000 1.451 22 D HN -0.214 nan 8.370 nan 0.000 0.505 23 S N -0.811 114.979 115.700 0.150 0.000 2.400 23 S HA -0.139 4.335 4.470 0.008 0.000 0.232 23 S C 1.662 176.364 174.600 0.170 0.000 1.025 23 S CA 1.041 59.335 58.200 0.157 0.000 0.993 23 S CB -0.529 62.702 63.200 0.051 0.000 0.808 23 S HN 0.452 nan 8.310 nan 0.000 0.478 24 L N 0.736 122.021 121.223 0.104 0.000 2.291 24 L HA 0.011 4.356 4.340 0.008 0.000 0.214 24 L C 1.490 178.392 176.870 0.054 0.000 1.120 24 L CA 1.274 56.151 54.840 0.062 0.000 0.799 24 L CB -0.290 41.782 42.059 0.021 0.000 0.925 24 L HN 0.157 nan 8.230 nan 0.000 0.446 25 D N -0.678 119.765 120.400 0.071 0.000 2.178 25 D HA -0.186 4.459 4.640 0.008 0.000 0.202 25 D C 1.601 177.889 176.300 -0.020 0.000 0.974 25 D CA 1.258 55.252 54.000 -0.011 0.000 0.841 25 D CB -0.157 40.611 40.800 -0.053 0.000 0.953 25 D HN 0.434 nan 8.370 nan 0.000 0.478 26 W N 0.436 121.742 121.300 0.010 0.000 2.584 26 W HA 0.006 4.671 4.660 0.009 0.000 0.264 26 W C 1.701 178.241 176.519 0.036 0.000 1.264 26 W CA 1.305 58.672 57.345 0.037 0.000 1.306 26 W CB 0.050 29.539 29.460 0.047 0.000 1.110 26 W HN 0.009 nan 8.180 nan 0.000 0.606 27 T N -4.036 110.628 114.554 0.183 0.000 3.170 27 T HA 0.219 4.574 4.350 0.008 0.000 0.288 27 T C 1.456 176.157 174.700 0.001 0.000 0.992 27 T CA -0.483 61.678 62.100 0.103 0.000 0.909 27 T CB 0.041 68.957 68.868 0.080 0.000 1.133 27 T HN 0.019 nan 8.240 nan 0.000 0.530 28 R N 0.988 121.448 120.500 -0.067 0.000 2.119 28 R HA -0.202 4.142 4.340 0.008 0.000 0.246 28 R C 1.513 177.631 176.300 -0.304 0.000 1.146 28 R CA 2.104 58.082 56.100 -0.203 0.000 0.962 28 R CB -0.359 29.755 30.300 -0.310 0.000 0.863 28 R HN 0.605 nan 8.270 nan 0.000 0.442 29 H N -0.751 118.165 119.070 -0.257 0.000 2.548 29 H HA 0.059 4.619 4.556 0.008 0.000 0.268 29 H C 0.532 175.644 175.328 -0.361 0.000 0.975 29 H CA 0.577 56.354 56.048 -0.452 0.000 1.195 29 H CB 0.054 29.178 29.762 -1.064 0.000 1.397 29 H HN 0.275 nan 8.280 nan 0.000 0.572 30 N N -0.357 118.288 118.700 -0.091 0.000 2.727 30 N HA -0.253 4.492 4.740 0.008 0.000 0.249 30 N C -0.242 175.357 175.510 0.148 0.000 1.048 30 N CA 0.238 53.316 53.050 0.046 0.000 0.714 30 N CB -1.615 36.905 38.487 0.056 0.000 0.959 30 N HN 0.371 nan 8.380 nan 0.000 0.544 31 Y N -0.837 119.577 120.300 0.190 0.000 2.352 31 Y HA -0.121 4.434 4.550 0.008 0.000 0.292 31 Y C 2.059 178.069 175.900 0.184 0.000 1.136 31 Y CA 1.286 59.485 58.100 0.166 0.000 1.227 31 Y CB -0.776 37.726 38.460 0.070 0.000 0.991 31 Y HN 0.517 nan 8.280 nan 0.000 0.545 32 Y N 1.157 121.588 120.300 0.218 0.000 2.181 32 Y HA -0.286 4.268 4.550 0.007 0.000 0.284 32 Y C 1.729 177.702 175.900 0.122 0.000 1.179 32 Y CA 2.205 60.389 58.100 0.140 0.000 1.179 32 Y CB -0.073 38.440 38.460 0.089 0.000 0.973 32 Y HN 0.224 nan 8.280 nan 0.000 0.519 33 E N -1.767 118.521 120.200 0.146 0.000 2.413 33 E HA 0.001 4.356 4.350 0.008 0.000 0.203 33 E C 1.980 178.619 176.600 0.065 0.000 0.957 33 E CA 0.692 57.117 56.400 0.041 0.000 0.950 33 E CB 0.237 30.012 29.700 0.124 0.000 0.957 33 E HN 0.468 nan 8.360 nan 0.000 0.497 34 S N -0.138 115.657 115.700 0.158 0.000 2.497 34 S HA 0.095 4.570 4.470 0.008 0.000 0.218 34 S C 0.341 175.052 174.600 0.186 0.000 1.023 34 S CA -0.522 57.777 58.200 0.165 0.000 0.913 34 S CB 0.028 63.349 63.200 0.203 0.000 0.800 34 S HN 0.104 nan 8.310 nan 0.000 0.505 35 F N 3.110 123.103 119.950 0.072 0.000 2.405 35 F HA 0.618 5.149 4.527 0.007 0.000 0.355 35 F C 0.296 176.063 175.800 -0.055 0.000 1.121 35 F CA -0.800 57.202 58.000 0.003 0.000 1.112 35 F CB 1.592 40.559 39.000 -0.056 0.000 1.126 35 F HN 0.105 nan 8.300 nan 0.000 0.481 36 S N 6.089 121.472 115.700 -0.529 0.000 2.528 36 S HA 0.341 4.816 4.470 0.008 0.000 0.277 36 S C 0.373 174.764 174.600 -0.348 0.000 1.297 36 S CA -0.496 57.484 58.200 -0.366 0.000 1.052 36 S CB 0.299 63.299 63.200 -0.334 0.000 0.917 36 S HN 0.796 nan 8.310 nan 0.000 0.492 37 L N 4.023 125.150 121.223 -0.160 0.000 3.014 37 L HA 0.282 4.627 4.340 0.008 0.000 0.263 37 L C 0.868 177.660 176.870 -0.130 0.000 1.207 37 L CA -0.269 54.507 54.840 -0.108 0.000 1.017 37 L CB 0.423 42.459 42.059 -0.039 0.000 1.360 37 L HN 0.613 nan 8.230 nan 0.000 0.560 38 S N 1.320 116.933 115.700 -0.146 0.000 2.515 38 S HA 0.123 4.598 4.470 0.008 0.000 0.285 38 S C -1.231 173.287 174.600 -0.136 0.000 1.265 38 S CA -0.973 57.148 58.200 -0.132 0.000 1.079 38 S CB 0.872 64.001 63.200 -0.119 0.000 0.877 38 S HN 0.045 nan 8.310 nan 0.000 0.493 39 P HA 0.058 nan 4.420 nan 0.000 0.219 39 P C 1.238 178.471 177.300 -0.111 0.000 1.150 39 P CA 1.014 64.023 63.100 -0.153 0.000 0.814 39 P CB -0.028 31.520 31.700 -0.253 0.000 0.787 40 A N 0.111 122.870 122.820 -0.101 0.000 2.125 40 A HA 0.007 4.332 4.320 0.008 0.000 0.219 40 A C 2.159 179.707 177.584 -0.059 0.000 1.156 40 A CA 1.613 53.607 52.037 -0.071 0.000 0.671 40 A CB -1.318 17.644 19.000 -0.063 0.000 0.794 40 A HN 0.212 nan 8.150 nan 0.000 0.459 41 A N -0.706 122.069 122.820 -0.074 0.000 2.208 41 A HA 0.397 4.722 4.320 0.008 0.000 0.209 41 A C 0.776 178.329 177.584 -0.052 0.000 1.161 41 A CA 0.235 52.233 52.037 -0.066 0.000 0.782 41 A CB -0.263 18.682 19.000 -0.092 0.000 0.816 41 A HN 0.225 nan 8.150 nan 0.000 0.477 42 V N 0.750 120.630 119.914 -0.056 0.000 2.530 42 V HA 0.400 4.524 4.120 0.008 0.000 0.282 42 V C 0.751 176.848 176.094 0.005 0.000 1.048 42 V CA 0.084 62.362 62.300 -0.037 0.000 0.997 42 V CB 0.999 32.793 31.823 -0.047 0.000 0.987 42 V HN 0.402 nan 8.190 nan 0.000 0.477 43 A N 3.906 126.751 122.820 0.041 0.000 3.015 43 A HA 0.236 4.560 4.320 0.008 0.000 0.293 43 A C 0.325 177.943 177.584 0.057 0.000 1.572 43 A CA -0.364 51.706 52.037 0.055 0.000 1.274 43 A CB -0.437 18.613 19.000 0.083 0.000 1.156 43 A HN 0.837 nan 8.150 nan 0.000 0.562 44 D N 1.919 122.340 120.400 0.036 0.000 2.383 44 D HA 0.026 4.671 4.640 0.008 0.000 0.252 44 D C -0.045 176.268 176.300 0.022 0.000 1.166 44 D CA 0.215 54.232 54.000 0.028 0.000 0.879 44 D CB 0.674 41.483 40.800 0.014 0.000 1.164 44 D HN 0.565 nan 8.370 nan 0.000 0.462 45 N N 2.944 121.655 118.700 0.019 0.000 2.377 45 N HA 0.061 4.806 4.740 0.008 0.000 0.259 45 N C -0.807 174.702 175.510 -0.001 0.000 1.332 45 N CA -0.565 52.494 53.050 0.016 0.000 0.877 45 N CB 0.348 38.854 38.487 0.032 0.000 1.299 45 N HN 0.110 nan 8.380 nan 0.000 0.501 46 V N -0.127 119.772 119.914 -0.025 0.000 2.630 46 V HA 0.354 4.479 4.120 0.008 0.000 0.305 46 V C 0.030 176.097 176.094 -0.046 0.000 1.046 46 V CA -0.846 61.422 62.300 -0.053 0.000 0.934 46 V CB 1.808 33.567 31.823 -0.107 0.000 1.003 46 V HN 0.372 nan 8.190 nan 0.000 0.451 47 E N 4.641 124.818 120.200 -0.039 0.000 2.392 47 E HA 0.256 4.610 4.350 0.008 0.000 0.264 47 E C -0.480 176.081 176.600 -0.065 0.000 1.024 47 E CA -0.246 56.140 56.400 -0.023 0.000 0.903 47 E CB 0.624 30.341 29.700 0.029 0.000 0.963 47 E HN 0.604 nan 8.360 nan 0.000 0.432 48 R N 1.568 122.039 120.500 -0.048 0.000 2.589 48 R HA 0.651 4.996 4.340 0.008 0.000 0.293 48 R C -1.179 175.090 176.300 -0.052 0.000 0.963 48 R CA -0.584 55.476 56.100 -0.068 0.000 0.905 48 R CB 2.117 32.386 30.300 -0.051 0.000 1.144 48 R HN 0.498 nan 8.270 nan 0.000 0.459 49 A N 1.507 124.277 122.820 -0.083 0.000 2.414 49 A HA 0.318 4.642 4.320 0.008 0.000 0.306 49 A C -1.469 176.090 177.584 -0.040 0.000 1.054 49 A CA -0.729 51.282 52.037 -0.044 0.000 0.724 49 A CB 1.652 20.619 19.000 -0.054 0.000 1.267 49 A HN 0.630 nan 8.150 nan 0.000 0.418 50 D N 2.238 122.635 120.400 -0.006 0.000 2.339 50 D HA 0.484 5.129 4.640 0.008 0.000 0.241 50 D C 1.141 177.452 176.300 0.019 0.000 1.183 50 D CA 0.441 54.438 54.000 -0.004 0.000 0.859 50 D CB 1.437 42.237 40.800 0.001 0.000 1.067 50 D HN 0.532 nan 8.370 nan 0.000 0.484 51 A N 4.254 127.086 122.820 0.019 0.000 2.070 51 A HA -0.102 4.223 4.320 0.008 0.000 0.220 51 A C 2.120 179.749 177.584 0.075 0.000 1.159 51 A CA 0.817 52.912 52.037 0.097 0.000 0.656 51 A CB -0.385 18.686 19.000 0.118 0.000 0.800 51 A HN 0.726 nan 8.150 nan 0.000 0.453 52 L N -1.495 119.740 121.223 0.020 0.000 2.478 52 L HA -0.080 4.264 4.340 0.008 0.000 0.223 52 L C 1.871 178.747 176.870 0.010 0.000 1.140 52 L CA 0.773 55.612 54.840 -0.001 0.000 0.842 52 L CB -0.173 41.876 42.059 -0.017 0.000 0.953 52 L HN 0.459 nan 8.230 nan 0.000 0.452 53 Q N -0.460 119.358 119.800 0.030 0.000 2.159 53 Q HA 0.233 4.578 4.340 0.008 0.000 0.217 53 Q C -0.680 175.356 176.000 0.060 0.000 0.818 53 Q CA -0.217 55.606 55.803 0.033 0.000 1.008 53 Q CB 1.120 29.873 28.738 0.025 0.000 1.148 53 Q HN 0.152 nan 8.270 nan 0.000 0.491 54 L N 1.572 122.854 121.223 0.098 0.000 2.319 54 L HA 0.376 4.721 4.340 0.008 0.000 0.281 54 L C -0.025 176.954 176.870 0.183 0.000 1.005 54 L CA -0.428 54.505 54.840 0.156 0.000 0.828 54 L CB 1.529 43.707 42.059 0.197 0.000 1.227 54 L HN 0.041 nan 8.230 nan 0.000 0.415 55 S N 3.192 118.972 115.700 0.133 0.000 2.614 55 S HA 0.265 4.740 4.470 0.008 0.000 0.265 55 S C 1.264 175.975 174.600 0.184 0.000 1.303 55 S CA -0.435 57.822 58.200 0.094 0.000 1.000 55 S CB 1.270 64.498 63.200 0.047 0.000 0.935 55 S HN 0.427 nan 8.310 nan 0.000 0.551 56 V N 1.998 121.965 119.914 0.088 0.000 2.407 56 V HA -0.094 4.031 4.120 0.008 0.000 0.248 56 V C 3.272 179.467 176.094 0.169 0.000 1.055 56 V CA 2.555 64.941 62.300 0.144 0.000 1.049 56 V CB -2.047 29.762 31.823 -0.023 0.000 0.662 56 V HN 1.027 nan 8.190 nan 0.000 0.455 57 E N -0.013 120.244 120.200 0.094 0.000 2.110 57 E HA -0.300 4.055 4.350 0.008 0.000 0.193 57 E C 1.958 178.602 176.600 0.073 0.000 0.988 57 E CA 1.533 57.976 56.400 0.071 0.000 0.804 57 E CB -0.575 29.147 29.700 0.037 0.000 0.745 57 E HN 0.808 nan 8.360 nan 0.000 0.458 58 E N -1.125 119.129 120.200 0.090 0.000 2.072 58 E HA -0.024 4.331 4.350 0.008 0.000 0.191 58 E C 1.890 178.537 176.600 0.078 0.000 0.985 58 E CA 1.037 57.477 56.400 0.066 0.000 0.801 58 E CB -0.265 29.481 29.700 0.077 0.000 0.750 58 E HN 0.610 nan 8.360 nan 0.000 0.452 59 F N 0.981 120.946 119.950 0.025 0.000 2.126 59 F HA -0.230 4.302 4.527 0.008 0.000 0.299 59 F C 1.989 177.770 175.800 -0.031 0.000 1.096 59 F CA 1.101 59.093 58.000 -0.014 0.000 1.255 59 F CB -0.126 38.743 39.000 -0.217 0.000 0.997 59 F HN -0.187 nan 8.300 nan 0.000 0.479 60 V N 0.549 120.473 119.914 0.016 0.000 2.358 60 V HA -0.285 3.840 4.120 0.008 0.000 0.246 60 V C 2.415 178.434 176.094 -0.125 0.000 1.047 60 V CA 2.232 64.488 62.300 -0.073 0.000 1.035 60 V CB -0.778 31.078 31.823 0.055 0.000 0.658 60 V HN 0.455 nan 8.190 nan 0.000 0.452 61 E N 0.308 120.451 120.200 -0.095 0.000 2.077 61 E HA -0.224 4.131 4.350 0.008 0.000 0.193 61 E C 2.387 178.864 176.600 -0.205 0.000 0.989 61 E CA 1.332 57.666 56.400 -0.110 0.000 0.800 61 E CB 0.039 29.695 29.700 -0.074 0.000 0.746 61 E HN 0.554 nan 8.360 nan 0.000 0.452 62 R N -1.666 118.617 120.500 -0.361 0.000 2.189 62 R HA 0.016 4.361 4.340 0.008 0.000 0.203 62 R C 1.227 177.013 176.300 -0.856 0.000 1.012 62 R CA 0.926 56.632 56.100 -0.656 0.000 1.015 62 R CB 0.250 29.989 30.300 -0.934 0.000 0.938 62 R HN 0.259 nan 8.270 nan 0.000 0.472 63 Y N -1.158 118.950 120.300 -0.319 0.000 2.846 63 Y HA 0.217 4.772 4.550 0.009 0.000 0.258 63 Y C 2.006 177.730 175.900 -0.294 0.000 1.077 63 Y CA -0.393 57.498 58.100 -0.348 0.000 1.270 63 Y CB -0.174 37.944 38.460 -0.568 0.000 1.476 63 Y HN -0.132 nan 8.280 nan 0.000 0.460 64 E N 0.919 120.855 120.200 -0.440 0.000 2.028 64 E HA -0.214 4.141 4.350 0.008 0.000 0.191 64 E C 2.205 178.760 176.600 -0.077 0.000 0.988 64 E CA 1.151 57.428 56.400 -0.206 0.000 0.799 64 E CB 0.090 29.677 29.700 -0.188 0.000 0.755 64 E HN 0.085 nan 8.360 nan 0.000 0.447 65 R N 0.746 121.223 120.500 -0.038 0.000 2.091 65 R HA -0.090 4.255 4.340 0.008 0.000 0.238 65 R C -0.950 175.453 176.300 0.172 0.000 1.136 65 R CA 1.737 57.876 56.100 0.065 0.000 0.959 65 R CB -1.075 29.255 30.300 0.050 0.000 0.856 65 R HN 0.276 nan 8.270 nan 0.000 0.437 66 P HA 0.058 nan 4.420 nan 0.000 0.257 66 P C -0.938 176.590 177.300 0.379 0.000 1.325 66 P CA -0.213 63.020 63.100 0.223 0.000 0.850 66 P CB -0.089 31.678 31.700 0.112 0.000 1.324 67 Y N -0.928 119.504 120.300 0.219 0.000 3.168 67 Y HA -0.251 4.304 4.550 0.008 0.000 0.207 67 Y C 0.579 176.659 175.900 0.300 0.000 1.280 67 Y CA 0.653 58.931 58.100 0.297 0.000 1.235 67 Y CB -2.222 36.428 38.460 0.318 0.000 1.370 67 Y HN 0.123 nan 8.280 nan 0.000 0.537 68 K N 1.677 122.249 120.400 0.286 0.000 2.293 68 K HA 0.438 4.762 4.320 0.008 0.000 0.267 68 K C -2.702 173.900 176.600 0.003 0.000 1.010 68 K CA -1.986 54.398 56.287 0.162 0.000 0.875 68 K CB 1.214 33.844 32.500 0.217 0.000 1.106 68 K HN -0.151 nan 8.250 nan 0.000 0.450 69 P HA 0.017 nan 4.420 nan 0.000 0.269 69 P C -1.260 175.918 177.300 -0.203 0.000 1.209 69 P CA -0.476 62.346 63.100 -0.464 0.000 0.776 69 P CB 1.111 32.343 31.700 -0.780 0.000 0.876 70 V N 3.145 122.971 119.914 -0.146 0.000 3.120 70 V HA 0.316 4.441 4.120 0.008 0.000 0.303 70 V C -1.269 174.719 176.094 -0.176 0.000 1.238 70 V CA -0.876 61.296 62.300 -0.213 0.000 1.008 70 V CB 2.682 34.195 31.823 -0.517 0.000 1.064 70 V HN 0.119 nan 8.190 nan 0.000 0.434 71 V N 6.551 126.351 119.914 -0.191 0.000 2.383 71 V HA 0.454 4.579 4.120 0.008 0.000 0.275 71 V C 0.059 176.073 176.094 -0.133 0.000 1.036 71 V CA -0.389 61.818 62.300 -0.155 0.000 0.889 71 V CB 1.165 32.896 31.823 -0.154 0.000 0.985 71 V HN 0.649 nan 8.190 nan 0.000 0.459 72 L N 6.190 127.353 121.223 -0.099 0.000 2.305 72 L HA 0.508 4.853 4.340 0.008 0.000 0.281 72 L C -0.230 176.594 176.870 -0.077 0.000 1.085 72 L CA -0.244 54.535 54.840 -0.101 0.000 0.813 72 L CB 0.982 42.981 42.059 -0.100 0.000 1.157 72 L HN 0.421 nan 8.230 nan 0.000 0.436 73 L N 3.674 124.854 121.223 -0.071 0.000 2.343 73 L HA 0.416 4.761 4.340 0.008 0.000 0.275 73 L C 0.516 177.344 176.870 -0.070 0.000 1.056 73 L CA -0.739 54.060 54.840 -0.067 0.000 0.804 73 L CB 0.917 42.944 42.059 -0.053 0.000 1.203 73 L HN 0.694 nan 8.230 nan 0.000 0.440 74 N N 0.813 119.457 118.700 -0.095 0.000 2.741 74 N HA -0.206 4.539 4.740 0.008 0.000 0.251 74 N C 0.593 176.021 175.510 -0.136 0.000 1.112 74 N CA 1.053 54.037 53.050 -0.110 0.000 0.750 74 N CB -0.746 37.698 38.487 -0.071 0.000 1.119 74 N HN 0.835 nan 8.380 nan 0.000 0.561 75 A N -0.307 122.416 122.820 -0.162 0.000 2.251 75 A HA 0.029 4.354 4.320 0.008 0.000 0.209 75 A C 1.441 178.792 177.584 -0.388 0.000 1.187 75 A CA 0.430 52.365 52.037 -0.170 0.000 0.823 75 A CB 0.173 19.132 19.000 -0.069 0.000 0.846 75 A HN 0.415 nan 8.150 nan 0.000 0.486 76 Q N 0.045 119.468 119.800 -0.629 0.000 2.201 76 Q HA 0.146 4.491 4.340 0.008 0.000 0.236 76 Q C -0.409 175.131 176.000 -0.767 0.000 0.857 76 Q CA -0.346 54.648 55.803 -1.348 0.000 1.025 76 Q CB 0.369 28.227 28.738 -1.466 0.000 1.124 76 Q HN 0.539 nan 8.270 nan 0.000 0.473 77 E N 0.405 120.398 120.200 -0.345 0.000 2.417 77 E HA 0.136 4.491 4.350 0.008 0.000 0.261 77 E C 1.040 177.646 176.600 0.009 0.000 1.000 77 E CA 1.397 57.716 56.400 -0.135 0.000 0.919 77 E CB 0.140 29.790 29.700 -0.083 0.000 0.955 77 E HN 0.413 nan 8.360 nan 0.000 0.455 78 G N 3.416 112.240 108.800 0.041 0.000 2.179 78 G HA2 -0.267 3.698 3.960 0.008 0.000 0.260 78 G HA3 -0.267 3.698 3.960 0.008 0.000 0.260 78 G C -0.431 174.602 174.900 0.222 0.000 0.977 78 G CA 0.077 45.245 45.100 0.112 0.000 0.641 78 G HN 0.443 nan 8.290 nan 0.000 0.533 79 W N 1.919 123.195 121.300 -0.041 0.000 2.308 79 W HA 0.485 5.149 4.660 0.007 0.000 0.324 79 W C 1.679 178.142 176.519 -0.093 0.000 1.387 79 W CA -0.185 57.123 57.345 -0.062 0.000 1.250 79 W CB 0.486 29.901 29.460 -0.075 0.000 1.257 79 W HN 0.415 nan 8.180 nan 0.000 0.554 80 S N 1.649 117.393 115.700 0.074 0.000 2.515 80 S HA -0.058 4.417 4.470 0.008 0.000 0.231 80 S C 1.853 176.408 174.600 -0.075 0.000 0.987 80 S CA 0.574 58.781 58.200 0.010 0.000 0.936 80 S CB -0.257 62.948 63.200 0.009 0.000 0.766 80 S HN 0.500 nan 8.310 nan 0.000 0.528 81 A N 1.635 124.315 122.820 -0.232 0.000 1.978 81 A HA -0.177 4.147 4.320 0.008 0.000 0.220 81 A C 2.280 179.763 177.584 -0.167 0.000 1.170 81 A CA 1.592 53.273 52.037 -0.595 0.000 0.636 81 A CB -0.936 17.382 19.000 -1.137 0.000 0.810 81 A HN 0.659 nan 8.150 nan 0.000 0.448 82 Q N -0.821 118.965 119.800 -0.025 0.000 2.152 82 Q HA -0.278 4.067 4.340 0.008 0.000 0.206 82 Q C 1.609 177.640 176.000 0.052 0.000 0.985 82 Q CA 2.196 58.016 55.803 0.028 0.000 0.863 82 Q CB -0.016 28.736 28.738 0.023 0.000 0.904 82 Q HN 0.763 nan 8.270 nan 0.000 0.422 83 E N -0.617 119.613 120.200 0.050 0.000 2.201 83 E HA 0.015 4.370 4.350 0.008 0.000 0.193 83 E C 1.507 178.178 176.600 0.118 0.000 0.957 83 E CA 0.590 57.034 56.400 0.074 0.000 0.858 83 E CB 0.295 30.030 29.700 0.058 0.000 0.816 83 E HN 0.177 nan 8.360 nan 0.000 0.475 84 K N -0.371 120.109 120.400 0.134 0.000 2.305 84 K HA 0.021 4.345 4.320 0.008 0.000 0.199 84 K C -0.264 176.607 176.600 0.451 0.000 1.047 84 K CA 0.267 56.699 56.287 0.241 0.000 0.976 84 K CB 0.250 32.893 32.500 0.237 0.000 0.765 84 K HN 0.104 nan 8.250 nan 0.000 0.474 85 W N 3.230 124.620 121.300 0.152 0.000 2.085 85 W HA 0.151 4.815 4.660 0.006 0.000 0.392 85 W C 0.286 176.880 176.519 0.124 0.000 0.862 85 W CA -0.684 56.760 57.345 0.164 0.000 1.542 85 W CB -0.685 28.894 29.460 0.197 0.000 1.672 85 W HN -0.058 nan 8.180 nan 0.000 0.309 86 T N -2.092 112.633 114.554 0.286 0.000 2.916 86 T HA 0.469 4.824 4.350 0.008 0.000 0.292 86 T C 1.011 175.794 174.700 0.139 0.000 1.064 86 T CA -0.837 61.372 62.100 0.181 0.000 1.011 86 T CB 1.523 70.475 68.868 0.139 0.000 1.152 86 T HN 0.094 nan 8.240 nan 0.000 0.510 87 L N 0.303 121.586 121.223 0.101 0.000 2.042 87 L HA -0.067 4.278 4.340 0.008 0.000 0.210 87 L C 2.924 179.840 176.870 0.076 0.000 1.076 87 L CA 1.978 56.865 54.840 0.079 0.000 0.749 87 L CB -0.487 41.608 42.059 0.059 0.000 0.893 87 L HN 0.913 nan 8.230 nan 0.000 0.432 88 E N 0.445 120.689 120.200 0.073 0.000 2.072 88 E HA -0.216 4.138 4.350 0.008 0.000 0.191 88 E C 2.346 178.987 176.600 0.069 0.000 0.985 88 E CA 0.974 57.411 56.400 0.062 0.000 0.801 88 E CB 0.129 29.861 29.700 0.054 0.000 0.750 88 E HN 0.376 nan 8.360 nan 0.000 0.452 89 R N 0.046 120.601 120.500 0.092 0.000 2.075 89 R HA -0.046 4.298 4.340 0.008 0.000 0.232 89 R C 2.598 178.969 176.300 0.118 0.000 1.126 89 R CA 1.102 57.263 56.100 0.102 0.000 0.963 89 R CB -0.190 30.191 30.300 0.135 0.000 0.858 89 R HN 0.241 nan 8.270 nan 0.000 0.435 90 L N 0.661 121.975 121.223 0.152 0.000 2.093 90 L HA -0.165 4.180 4.340 0.008 0.000 0.208 90 L C 2.549 179.516 176.870 0.161 0.000 1.085 90 L CA 1.292 56.251 54.840 0.198 0.000 0.755 90 L CB -0.334 41.805 42.059 0.133 0.000 0.904 90 L HN 0.138 nan 8.230 nan 0.000 0.435 91 K N 0.411 120.868 120.400 0.095 0.000 2.097 91 K HA -0.225 4.100 4.320 0.008 0.000 0.206 91 K C 2.321 178.947 176.600 0.045 0.000 1.049 91 K CA 1.285 57.613 56.287 0.067 0.000 0.933 91 K CB 0.022 32.550 32.500 0.047 0.000 0.717 91 K HN 0.097 nan 8.250 nan 0.000 0.442 92 R N 0.601 121.119 120.500 0.030 0.000 2.073 92 R HA -0.087 4.258 4.340 0.008 0.000 0.229 92 R C 2.218 178.488 176.300 -0.050 0.000 1.120 92 R CA 1.625 57.722 56.100 -0.004 0.000 0.967 92 R CB -0.037 30.262 30.300 -0.000 0.000 0.862 92 R HN 0.058 nan 8.270 nan 0.000 0.436 93 K N -0.854 119.485 120.400 -0.100 0.000 2.116 93 K HA -0.104 4.221 4.320 0.008 0.000 0.203 93 K C 0.402 176.721 176.600 -0.468 0.000 1.052 93 K CA 1.114 57.208 56.287 -0.321 0.000 0.952 93 K CB 0.198 32.423 32.500 -0.459 0.000 0.729 93 K HN 0.223 nan 8.250 nan 0.000 0.446 94 Y N 0.228 120.549 120.300 0.036 0.000 2.681 94 Y HA 0.285 4.840 4.550 0.007 0.000 0.267 94 Y C 1.463 177.405 175.900 0.069 0.000 1.166 94 Y CA -0.566 57.579 58.100 0.074 0.000 1.209 94 Y CB 0.217 38.761 38.460 0.140 0.000 1.161 94 Y HN 0.005 nan 8.280 nan 0.000 0.534 95 R N 1.182 121.736 120.500 0.090 0.000 2.159 95 R HA -0.242 4.103 4.340 0.008 0.000 0.249 95 R C 0.782 177.092 176.300 0.018 0.000 1.136 95 R CA 2.286 58.407 56.100 0.035 0.000 0.951 95 R CB -0.042 30.250 30.300 -0.013 0.000 0.876 95 R HN 0.299 nan 8.270 nan 0.000 0.440 96 N N 0.108 118.823 118.700 0.024 0.000 2.214 96 N HA 0.021 4.766 4.740 0.008 0.000 0.214 96 N C -0.607 174.916 175.510 0.022 0.000 1.132 96 N CA 0.088 53.135 53.050 -0.004 0.000 0.856 96 N CB 0.902 39.376 38.487 -0.021 0.000 1.020 96 N HN 0.213 nan 8.380 nan 0.000 0.509 97 Q N 0.874 120.724 119.800 0.084 0.000 2.259 97 Q HA 0.297 4.642 4.340 0.008 0.000 0.249 97 Q C -0.245 175.766 176.000 0.019 0.000 0.914 97 Q CA 0.193 56.006 55.803 0.018 0.000 0.904 97 Q CB 1.444 30.195 28.738 0.021 0.000 1.213 97 Q HN -0.029 nan 8.270 nan 0.000 0.428 98 K N 1.842 122.154 120.400 -0.146 0.000 2.156 98 K HA 0.481 4.806 4.320 0.008 0.000 0.271 98 K C -0.863 175.543 176.600 -0.323 0.000 0.995 98 K CA -0.217 56.010 56.287 -0.101 0.000 0.890 98 K CB 0.912 33.353 32.500 -0.099 0.000 1.073 98 K HN 0.400 nan 8.250 nan 0.000 0.454 99 F N 1.225 121.102 119.950 -0.122 0.000 2.546 99 F HA 0.308 4.841 4.527 0.009 0.000 0.320 99 F C 0.427 176.101 175.800 -0.210 0.000 1.076 99 F CA -1.056 56.847 58.000 -0.162 0.000 0.928 99 F CB 1.661 40.560 39.000 -0.168 0.000 1.189 99 F HN 0.279 nan 8.300 nan 0.000 0.465 100 K N 1.774 122.115 120.400 -0.098 0.000 2.416 100 K HA 0.233 4.558 4.320 0.008 0.000 0.283 100 K C 0.065 176.382 176.600 -0.472 0.000 1.037 100 K CA -0.122 56.000 56.287 -0.275 0.000 0.995 100 K CB 0.336 32.642 32.500 -0.323 0.000 0.938 100 K HN 0.943 nan 8.250 nan 0.000 0.475 101 C N 1.697 120.741 119.300 -0.426 0.000 3.226 101 C HA 0.657 5.122 4.460 0.008 0.000 0.258 101 C C 0.422 175.285 174.990 -0.213 0.000 1.688 101 C CA -0.091 58.687 59.018 -0.399 0.000 1.774 101 C CB -0.834 26.764 27.740 -0.235 0.000 3.167 101 C HN 0.874 nan 8.230 nan 0.000 0.509 102 G N 0.120 108.775 108.800 -0.242 0.000 2.315 102 G HA2 0.489 4.453 3.960 0.008 0.000 0.294 102 G HA3 0.489 4.453 3.960 0.008 0.000 0.294 102 G C -2.369 172.557 174.900 0.043 0.000 1.300 102 G CA -0.512 44.620 45.100 0.054 0.000 0.843 102 G HN 0.271 nan 8.290 nan 0.000 0.527 103 E N -0.037 120.216 120.200 0.088 0.000 2.314 103 E HA 0.436 4.791 4.350 0.008 0.000 0.272 103 E C -1.110 175.517 176.600 0.046 0.000 0.884 103 E CA -0.854 55.587 56.400 0.067 0.000 0.753 103 E CB 2.467 32.217 29.700 0.083 0.000 1.213 103 E HN 0.679 nan 8.360 nan 0.000 0.432 104 D N 1.016 121.439 120.400 0.039 0.000 2.506 104 D HA 0.098 4.743 4.640 0.008 0.000 0.272 104 D C 0.527 176.817 176.300 -0.017 0.000 1.214 104 D CA -0.404 53.609 54.000 0.021 0.000 1.067 104 D CB 0.515 41.337 40.800 0.038 0.000 1.117 104 D HN 0.154 nan 8.370 nan 0.000 0.578 105 N N -0.552 118.132 118.700 -0.026 0.000 2.309 105 N HA -0.088 4.657 4.740 0.008 0.000 0.182 105 N C 0.205 175.660 175.510 -0.092 0.000 1.018 105 N CA 0.753 53.775 53.050 -0.046 0.000 0.876 105 N CB -0.152 38.316 38.487 -0.032 0.000 0.972 105 N HN 0.419 nan 8.380 nan 0.000 0.434 106 D N -1.114 119.196 120.400 -0.150 0.000 2.339 106 D HA 0.182 4.827 4.640 0.008 0.000 0.217 106 D C 1.319 177.377 176.300 -0.403 0.000 1.050 106 D CA 0.443 54.271 54.000 -0.287 0.000 0.856 106 D CB 0.173 40.741 40.800 -0.387 0.000 0.922 106 D HN 0.308 nan 8.370 nan 0.000 0.518 107 G N 0.053 108.713 108.800 -0.233 0.000 2.213 107 G HA2 -0.280 3.685 3.960 0.008 0.000 0.236 107 G HA3 -0.280 3.685 3.960 0.008 0.000 0.236 107 G C 0.242 175.124 174.900 -0.030 0.000 0.991 107 G CA -0.335 44.680 45.100 -0.141 0.000 0.629 107 G HN 0.402 nan 8.290 nan 0.000 0.517 108 Y N 1.734 122.036 120.300 0.002 0.000 2.357 108 Y HA 0.422 4.977 4.550 0.008 0.000 0.340 108 Y C 1.380 177.273 175.900 -0.012 0.000 1.260 108 Y CA -0.164 57.933 58.100 -0.006 0.000 1.425 108 Y CB 0.735 39.189 38.460 -0.011 0.000 1.326 108 Y HN 0.139 nan 8.280 nan 0.000 0.580 109 S N 1.369 117.160 115.700 0.152 0.000 2.564 109 S HA 0.199 4.674 4.470 0.008 0.000 0.278 109 S C -0.423 174.182 174.600 0.009 0.000 1.333 109 S CA -0.790 57.431 58.200 0.034 0.000 1.048 109 S CB 0.712 63.896 63.200 -0.027 0.000 0.900 109 S HN 0.328 nan 8.310 nan 0.000 0.505 110 V N 4.345 124.243 119.914 -0.026 0.000 2.427 110 V HA 0.437 4.562 4.120 0.008 0.000 0.286 110 V C 0.222 176.269 176.094 -0.079 0.000 1.034 110 V CA -0.361 61.918 62.300 -0.035 0.000 0.893 110 V CB 1.111 32.923 31.823 -0.018 0.000 0.982 110 V HN 0.797 nan 8.190 nan 0.000 0.452 116 Y N 0.993 121.348 120.300 0.091 0.000 2.263 116 Y HA 0.010 4.565 4.550 0.008 0.000 0.292 116 Y C 2.431 178.399 175.900 0.113 0.000 1.130 116 Y CA 0.976 59.123 58.100 0.078 0.000 1.179 116 Y CB -0.760 37.734 38.460 0.056 0.000 0.998 116 Y HN 0.238 nan 8.280 nan 0.000 0.532 117 Y N 0.243 120.647 120.300 0.173 0.000 2.224 117 Y HA -0.196 4.359 4.550 0.009 0.000 0.289 117 Y C 2.145 178.142 175.900 0.161 0.000 1.146 117 Y CA 1.208 59.397 58.100 0.149 0.000 1.182 117 Y CB -0.546 37.964 38.460 0.083 0.000 0.983 117 Y HN 0.054 nan 8.280 nan 0.000 0.524 118 I N -0.132 120.492 120.570 0.089 0.000 2.315 118 I HA -0.266 3.909 4.170 0.008 0.000 0.248 118 I C 2.193 178.292 176.117 -0.030 0.000 1.117 118 I CA 1.483 62.783 61.300 -0.000 0.000 1.404 118 I CB -0.371 37.658 38.000 0.049 0.000 1.071 118 I HN 0.248 nan 8.210 nan 0.000 0.419 119 E N 0.060 120.281 120.200 0.035 0.000 2.085 119 E HA -0.236 4.119 4.350 0.008 0.000 0.194 119 E C 0.827 177.430 176.600 0.006 0.000 0.994 119 E CA 0.944 57.366 56.400 0.037 0.000 0.801 119 E CB -0.213 29.547 29.700 0.100 0.000 0.743 119 E HN 0.388 nan 8.360 nan 0.000 0.453 123 S N -0.548 115.050 115.700 -0.169 0.000 2.549 123 S HA 0.112 4.587 4.470 0.008 0.000 0.225 123 S C 0.876 175.350 174.600 -0.210 0.000 1.039 123 S CA 0.016 58.126 58.200 -0.150 0.000 0.942 123 S CB 0.877 64.014 63.200 -0.106 0.000 0.881 123 S HN 0.038 nan 8.310 nan 0.000 0.503 124 T N 1.755 116.113 114.554 -0.327 0.000 2.899 124 T HA 0.389 4.744 4.350 0.008 0.000 0.295 124 T C 0.481 175.025 174.700 -0.260 0.000 1.033 124 T CA -0.296 61.595 62.100 -0.349 0.000 1.084 124 T CB 0.595 69.062 68.868 -0.669 0.000 0.979 124 T HN 0.352 nan 8.240 nan 0.000 0.532 125 R N 1.772 122.138 120.500 -0.223 0.000 2.600 125 R HA 0.166 4.510 4.340 0.008 0.000 0.392 125 R C -0.555 175.741 176.300 -0.007 0.000 1.032 125 R CA -0.532 55.419 56.100 -0.247 0.000 1.139 125 R CB 0.478 30.482 30.300 -0.492 0.000 1.400 125 R HN 0.602 nan 8.270 nan 0.000 0.566 126 D N 1.590 122.030 120.400 0.067 0.000 2.472 126 D HA -0.066 4.579 4.640 0.008 0.000 0.237 126 D C 0.803 177.264 176.300 0.268 0.000 1.141 126 D CA 0.531 54.674 54.000 0.238 0.000 0.875 126 D CB 0.817 41.846 40.800 0.383 0.000 1.192 126 D HN -0.033 nan 8.370 nan 0.000 0.450 127 D N 0.013 120.589 120.400 0.293 0.000 2.104 127 D HA -0.136 4.508 4.640 0.008 0.000 0.194 127 D C 0.601 177.073 176.300 0.287 0.000 0.994 127 D CA 1.287 55.477 54.000 0.317 0.000 0.830 127 D CB 0.158 41.130 40.800 0.287 0.000 0.959 127 D HN 0.167 nan 8.370 nan 0.000 0.452 128 S N 0.384 116.246 115.700 0.270 0.000 2.389 128 S HA 0.373 4.848 4.470 0.008 0.000 0.201 128 S C -2.728 172.077 174.600 0.341 0.000 1.422 128 S CA -1.414 56.922 58.200 0.226 0.000 1.216 128 S CB 0.905 64.194 63.200 0.148 0.000 1.130 128 S HN -0.237 nan 8.310 nan 0.000 0.465 129 P HA 0.174 nan 4.420 nan 0.000 0.270 129 P C -0.347 177.274 177.300 0.535 0.000 1.223 129 P CA -0.420 62.962 63.100 0.471 0.000 0.785 129 P CB 0.426 32.316 31.700 0.316 0.000 0.923 130 L N 2.273 123.843 121.223 0.579 0.000 2.525 130 L HA 0.096 4.441 4.340 0.008 0.000 0.278 130 L C 0.194 177.412 176.870 0.581 0.000 1.218 130 L CA 0.237 55.340 54.840 0.438 0.000 0.878 130 L CB -0.538 41.637 42.059 0.193 0.000 1.127 130 L HN 0.500 nan 8.230 nan 0.000 0.492 131 Y N 1.129 121.634 120.300 0.342 0.000 2.492 131 Y HA 0.607 5.161 4.550 0.008 0.000 0.346 131 Y C -0.457 175.543 175.900 0.167 0.000 0.997 131 Y CA -1.416 56.855 58.100 0.285 0.000 1.025 131 Y CB 0.796 39.379 38.460 0.203 0.000 1.263 131 Y HN 0.272 nan 8.280 nan 0.000 0.454 132 I N 5.036 125.606 120.570 0.000 0.000 2.598 132 I HA 0.099 4.274 4.170 0.008 0.000 0.284 132 I C -0.869 175.338 176.117 0.149 0.000 1.140 132 I CA 0.177 61.377 61.300 -0.167 0.000 1.420 132 I CB 0.018 37.789 38.000 -0.381 0.000 1.387 132 I HN 0.697 nan 8.210 nan 0.000 0.553 133 F N 3.271 123.198 119.950 -0.038 0.000 3.094 133 F HA 0.443 4.974 4.527 0.008 0.000 0.385 133 F C -0.965 174.974 175.800 0.231 0.000 1.231 133 F CA -1.152 56.897 58.000 0.081 0.000 1.207 133 F CB 0.181 39.173 39.000 -0.013 0.000 1.703 133 F HN 0.241 nan 8.300 nan 0.000 0.610 134 D N 1.668 122.238 120.400 0.284 0.000 2.280 134 D HA 0.364 5.009 4.640 0.008 0.000 0.236 134 D C 0.832 177.339 176.300 0.344 0.000 1.082 134 D CA -0.125 54.020 54.000 0.241 0.000 0.834 134 D CB 1.783 42.751 40.800 0.279 0.000 1.100 134 D HN 0.472 nan 8.370 nan 0.000 0.486 135 S N 1.073 116.869 115.700 0.161 0.000 2.503 135 S HA -0.041 4.434 4.470 0.008 0.000 0.215 135 S C 1.409 175.881 174.600 -0.214 0.000 1.003 135 S CA 0.264 58.373 58.200 -0.153 0.000 0.910 135 S CB 0.064 63.017 63.200 -0.413 0.000 0.790 135 S HN 0.326 nan 8.310 nan 0.000 0.514 136 S N 0.846 116.498 115.700 -0.079 0.000 2.572 136 S HA 0.153 4.627 4.470 0.008 0.000 0.228 136 S C 1.463 176.031 174.600 -0.052 0.000 0.963 136 S CA -0.301 57.842 58.200 -0.094 0.000 0.939 136 S CB -1.078 62.142 63.200 0.034 0.000 0.804 136 S HN 0.697 nan 8.310 nan 0.000 0.480 137 Y N 1.300 121.563 120.300 -0.062 0.000 2.193 137 Y HA 0.105 4.661 4.550 0.009 0.000 0.285 137 Y C 2.161 178.044 175.900 -0.029 0.000 1.166 137 Y CA 0.968 59.024 58.100 -0.074 0.000 1.181 137 Y CB -1.418 36.974 38.460 -0.114 0.000 0.976 137 Y HN 0.232 nan 8.280 nan 0.000 0.520 138 G N -0.177 108.340 108.800 -0.471 0.000 2.598 138 G HA2 -0.111 3.854 3.960 0.008 0.000 0.215 138 G HA3 -0.111 3.854 3.960 0.008 0.000 0.215 138 G C 0.869 175.664 174.900 -0.175 0.000 1.131 138 G CA 0.645 45.577 45.100 -0.280 0.000 0.785 138 G HN 0.445 nan 8.290 nan 0.000 0.539 139 E N -0.352 119.724 120.200 -0.206 0.000 2.465 139 E HA 0.248 4.603 4.350 0.008 0.000 0.195 139 E C -0.558 175.751 176.600 -0.486 0.000 1.028 139 E CA -0.146 56.069 56.400 -0.308 0.000 0.899 139 E CB 0.407 29.888 29.700 -0.365 0.000 1.032 139 E HN 0.581 nan 8.360 nan 0.000 0.468 140 H N -1.624 117.398 119.070 -0.081 0.000 2.679 140 H HA 0.208 4.769 4.556 0.008 0.000 0.360 140 H C -1.889 173.413 175.328 -0.044 0.000 1.105 140 H CA -2.146 53.860 56.048 -0.070 0.000 1.196 140 H CB 1.829 31.533 29.762 -0.097 0.000 1.636 140 H HN -0.164 nan 8.280 nan 0.000 0.531 141 P HA -0.284 nan 4.420 nan 0.000 0.217 141 P C 1.136 178.468 177.300 0.054 0.000 1.162 141 P CA 1.725 64.850 63.100 0.042 0.000 0.901 141 P CB 0.422 32.141 31.700 0.031 0.000 0.793 142 K N -1.190 119.246 120.400 0.060 0.000 2.128 142 K HA 0.087 4.412 4.320 0.008 0.000 0.202 142 K C 2.193 178.894 176.600 0.168 0.000 1.050 142 K CA 0.778 57.118 56.287 0.088 0.000 0.966 142 K CB -0.341 32.199 32.500 0.066 0.000 0.759 142 K HN 0.116 nan 8.250 nan 0.000 0.454 143 R N 1.296 121.855 120.500 0.099 0.000 2.189 143 R HA -0.075 4.270 4.340 0.008 0.000 0.223 143 R C 2.165 178.533 176.300 0.114 0.000 1.092 143 R CA 0.985 57.115 56.100 0.051 0.000 0.989 143 R CB -0.156 30.058 30.300 -0.144 0.000 0.876 143 R HN 0.246 nan 8.270 nan 0.000 0.457 144 R N 0.935 121.510 120.500 0.126 0.000 2.285 144 R HA -0.066 4.279 4.340 0.008 0.000 0.213 144 R C 1.176 177.565 176.300 0.149 0.000 1.068 144 R CA 1.062 57.242 56.100 0.133 0.000 1.004 144 R CB -0.191 30.146 30.300 0.062 0.000 0.873 144 R HN 0.087 nan 8.270 nan 0.000 0.467 145 K N 1.039 121.543 120.400 0.173 0.000 2.442 145 K HA -0.018 4.307 4.320 0.008 0.000 0.198 145 K C 1.722 178.459 176.600 0.228 0.000 1.042 145 K CA 0.749 57.147 56.287 0.185 0.000 0.958 145 K CB -0.093 32.527 32.500 0.201 0.000 0.766 145 K HN 0.249 nan 8.250 nan 0.000 0.474 146 L N 0.670 122.025 121.223 0.219 0.000 2.275 146 L HA -0.139 4.206 4.340 0.008 0.000 0.215 146 L C 1.934 179.010 176.870 0.343 0.000 1.119 146 L CA 0.733 55.723 54.840 0.250 0.000 0.790 146 L CB -0.298 41.711 42.059 -0.084 0.000 0.919 146 L HN 0.188 nan 8.230 nan 0.000 0.443 147 L N -0.516 120.845 121.223 0.230 0.000 2.275 147 L HA -0.150 4.195 4.340 0.008 0.000 0.215 147 L C 2.281 179.077 176.870 -0.124 0.000 1.119 147 L CA 0.698 55.554 54.840 0.027 0.000 0.790 147 L CB -0.398 41.669 42.059 0.014 0.000 0.919 147 L HN 0.297 nan 8.230 nan 0.000 0.443 148 E N -0.171 120.028 120.200 -0.001 0.000 2.427 148 E HA -0.122 4.233 4.350 0.008 0.000 0.196 148 E C 0.803 177.368 176.600 -0.058 0.000 1.028 148 E CA 0.634 57.013 56.400 -0.034 0.000 0.864 148 E CB 0.004 29.718 29.700 0.024 0.000 0.813 148 E HN 0.535 nan 8.360 nan 0.000 0.514 149 D N -0.381 120.012 120.400 -0.012 0.000 2.367 149 D HA 0.038 4.683 4.640 0.008 0.000 0.207 149 D C 0.498 176.637 176.300 -0.268 0.000 1.034 149 D CA 0.321 54.278 54.000 -0.071 0.000 0.861 149 D CB 0.236 41.055 40.800 0.031 0.000 0.943 149 D HN 0.258 nan 8.370 nan 0.000 0.515 150 Y N -1.173 118.818 120.300 -0.515 0.000 2.677 150 Y HA 0.629 5.184 4.550 0.008 0.000 0.334 150 Y C -1.082 174.355 175.900 -0.772 0.000 1.154 150 Y CA -1.497 55.904 58.100 -1.166 0.000 1.070 150 Y CB 1.448 39.025 38.460 -1.472 0.000 1.294 150 Y HN -0.386 nan 8.280 nan 0.000 0.475 151 K N 1.346 121.268 120.400 -0.797 0.000 2.501 151 K HA 0.615 4.940 4.320 0.008 0.000 0.252 151 K C -1.862 174.790 176.600 0.087 0.000 0.934 151 K CA -0.903 55.232 56.287 -0.254 0.000 0.797 151 K CB 2.548 34.990 32.500 -0.096 0.000 1.270 151 K HN 0.738 nan 8.250 nan 0.000 0.431 152 V N 4.933 124.919 119.914 0.121 0.000 2.529 152 V HA 0.098 4.223 4.120 0.008 0.000 0.292 152 V C -1.996 174.077 176.094 -0.035 0.000 1.028 152 V CA -1.006 61.366 62.300 0.121 0.000 1.074 152 V CB 0.342 32.295 31.823 0.218 0.000 0.958 152 V HN 0.752 nan 8.190 nan 0.000 0.481 153 P HA 0.115 nan 4.420 nan 0.000 0.269 153 P C 0.724 177.800 177.300 -0.372 0.000 1.215 153 P CA -0.459 62.517 63.100 -0.207 0.000 0.780 153 P CB 0.425 32.026 31.700 -0.165 0.000 0.898 154 K N 1.297 121.363 120.400 -0.557 0.000 2.281 154 K HA -0.139 4.186 4.320 0.008 0.000 0.203 154 K C 1.060 177.205 176.600 -0.758 0.000 1.046 154 K CA 1.744 57.657 56.287 -0.623 0.000 0.938 154 K CB -0.745 31.355 32.500 -0.667 0.000 0.737 154 K HN 0.294 nan 8.250 nan 0.000 0.458 155 F N 0.189 119.640 119.950 -0.832 0.000 2.502 155 F HA 0.107 4.639 4.527 0.008 0.000 0.298 155 F C 0.893 176.042 175.800 -1.086 0.000 1.111 155 F CA 0.366 57.661 58.000 -1.174 0.000 1.445 155 F CB -0.073 37.676 39.000 -2.085 0.000 1.081 155 F HN -0.079 nan 8.300 nan 0.000 0.558 156 F N -1.084 118.672 119.950 -0.324 0.000 2.735 156 F HA 0.140 4.671 4.527 0.008 0.000 0.308 156 F C 1.766 177.428 175.800 -0.231 0.000 1.112 156 F CA -0.166 57.566 58.000 -0.447 0.000 1.235 156 F CB -0.398 38.239 39.000 -0.604 0.000 1.027 156 F HN -0.145 nan 8.300 nan 0.000 0.528 157 T N -4.238 110.288 114.554 -0.047 0.000 3.088 157 T HA -0.069 4.286 4.350 0.008 0.000 0.259 157 T C 1.344 176.075 174.700 0.053 0.000 1.122 157 T CA 0.658 62.767 62.100 0.015 0.000 1.095 157 T CB -0.139 68.710 68.868 -0.031 0.000 0.930 157 T HN -0.013 nan 8.240 nan 0.000 0.508 158 D N 1.793 122.230 120.400 0.061 0.000 2.106 158 D HA -0.118 4.527 4.640 0.008 0.000 0.191 158 D C 0.955 177.336 176.300 0.134 0.000 0.997 158 D CA 1.716 55.775 54.000 0.098 0.000 0.834 158 D CB -0.797 40.079 40.800 0.126 0.000 0.956 158 D HN 0.476 nan 8.370 nan 0.000 0.448 159 D N -0.987 119.532 120.400 0.199 0.000 2.740 159 D HA -0.197 4.448 4.640 0.008 0.000 0.231 159 D C 1.023 177.415 176.300 0.153 0.000 1.194 159 D CA 0.073 54.197 54.000 0.208 0.000 0.673 159 D CB -1.019 39.858 40.800 0.129 0.000 0.995 159 D HN 0.217 nan 8.370 nan 0.000 0.411 160 L N -0.480 120.903 121.223 0.267 0.000 2.265 160 L HA -0.115 4.230 4.340 0.008 0.000 0.215 160 L C 2.236 179.332 176.870 0.377 0.000 1.117 160 L CA 0.689 55.739 54.840 0.350 0.000 0.782 160 L CB -0.355 41.952 42.059 0.413 0.000 0.914 160 L HN 0.268 nan 8.230 nan 0.000 0.441 161 F N 0.919 120.964 119.950 0.159 0.000 2.641 161 F HA -0.197 4.335 4.527 0.008 0.000 0.298 161 F C 2.625 178.286 175.800 -0.232 0.000 1.146 161 F CA 0.703 58.594 58.000 -0.183 0.000 1.464 161 F CB -0.131 38.697 39.000 -0.286 0.000 1.101 161 F HN 0.297 nan 8.300 nan 0.000 0.585 162 Q N -0.478 119.265 119.800 -0.096 0.000 2.291 162 Q HA -0.241 4.104 4.340 0.008 0.000 0.206 162 Q C 0.846 176.731 176.000 -0.191 0.000 0.976 162 Q CA 1.656 57.304 55.803 -0.258 0.000 0.875 162 Q CB -0.743 27.750 28.738 -0.407 0.000 0.927 162 Q HN 0.456 nan 8.270 nan 0.000 0.450 163 Y N 0.069 120.489 120.300 0.201 0.000 2.490 163 Y HA 0.347 4.902 4.550 0.008 0.000 0.281 163 Y C 2.062 178.147 175.900 0.309 0.000 1.174 163 Y CA 0.158 58.422 58.100 0.273 0.000 1.295 163 Y CB 0.019 38.696 38.460 0.361 0.000 1.062 163 Y HN 0.303 nan 8.280 nan 0.000 0.522 164 A N -0.214 122.743 122.820 0.227 0.000 2.132 164 A HA 0.498 4.823 4.320 0.008 0.000 0.213 164 A C 1.348 179.001 177.584 0.115 0.000 1.154 164 A CA 0.849 52.970 52.037 0.141 0.000 0.753 164 A CB -0.453 18.505 19.000 -0.070 0.000 0.826 164 A HN 0.415 nan 8.150 nan 0.000 0.469 165 G N -0.943 107.903 108.800 0.076 0.000 2.742 165 G HA2 -0.044 3.921 3.960 0.008 0.000 0.686 165 G HA3 -0.044 3.921 3.960 0.008 0.000 0.686 165 G C 0.009 174.904 174.900 -0.008 0.000 1.220 165 G CA 0.004 45.132 45.100 0.046 0.000 0.783 165 G HN 0.120 nan 8.290 nan 0.000 0.646 166 E N 0.293 120.485 120.200 -0.013 0.000 2.070 166 E HA -0.201 4.154 4.350 0.008 0.000 0.197 166 E C 2.195 178.780 176.600 -0.026 0.000 1.004 166 E CA 1.580 57.963 56.400 -0.028 0.000 0.805 166 E CB -0.043 29.644 29.700 -0.022 0.000 0.744 166 E HN 0.454 nan 8.360 nan 0.000 0.451 167 K N 0.412 120.801 120.400 -0.018 0.000 2.167 167 K HA -0.044 4.281 4.320 0.008 0.000 0.203 167 K C 2.061 178.648 176.600 -0.022 0.000 1.052 167 K CA 0.802 57.077 56.287 -0.020 0.000 0.956 167 K CB -0.142 32.351 32.500 -0.013 0.000 0.735 167 K HN 0.118 nan 8.250 nan 0.000 0.451 168 R N 1.304 121.793 120.500 -0.017 0.000 2.161 168 R HA 0.006 4.350 4.340 0.008 0.000 0.213 168 R C 1.002 177.262 176.300 -0.066 0.000 1.055 168 R CA 0.149 56.237 56.100 -0.021 0.000 0.996 168 R CB -0.224 30.082 30.300 0.010 0.000 0.901 168 R HN 0.220 nan 8.270 nan 0.000 0.456 169 R N 2.532 122.975 120.500 -0.095 0.000 2.643 169 R HA 0.195 4.540 4.340 0.008 0.000 0.270 169 R C -2.458 173.737 176.300 -0.174 0.000 1.061 169 R CA -1.590 54.394 56.100 -0.193 0.000 1.107 169 R CB -0.321 29.847 30.300 -0.220 0.000 0.999 169 R HN -0.199 nan 8.270 nan 0.000 0.460 170 P HA 0.177 nan 4.420 nan 0.000 0.272 170 P C -2.425 174.842 177.300 -0.057 0.000 1.240 170 P CA -1.284 61.724 63.100 -0.153 0.000 0.791 170 P CB -0.172 31.401 31.700 -0.211 0.000 0.978 171 P HA -0.026 nan 4.420 nan 0.000 0.265 171 P C -0.454 176.715 177.300 -0.220 0.000 1.187 171 P CA 0.657 63.664 63.100 -0.155 0.000 0.766 171 P CB -0.053 31.564 31.700 -0.138 0.000 0.820 172 Y N 0.622 120.521 120.300 -0.669 0.000 2.673 172 Y HA 0.303 4.858 4.550 0.009 0.000 0.289 172 Y C -0.080 175.480 175.900 -0.566 0.000 0.975 172 Y CA -0.586 57.220 58.100 -0.489 0.000 1.163 172 Y CB 0.258 38.619 38.460 -0.166 0.000 1.425 172 Y HN 0.221 nan 8.280 nan 0.000 0.588 173 R N 0.167 119.869 120.500 -1.329 0.000 2.628 173 R HA 0.551 4.896 4.340 0.008 0.000 0.288 173 R C -1.717 174.260 176.300 -0.539 0.000 0.980 173 R CA -0.673 54.999 56.100 -0.714 0.000 0.891 173 R CB 1.722 31.679 30.300 -0.572 0.000 1.188 173 R HN 0.207 nan 8.270 nan 0.000 0.450 174 W N 3.566 124.921 121.300 0.091 0.000 3.097 174 W HA 0.308 4.973 4.660 0.007 0.000 0.335 174 W C -1.351 175.242 176.519 0.123 0.000 1.114 174 W CA -1.311 56.139 57.345 0.175 0.000 1.231 174 W CB 1.972 31.506 29.460 0.123 0.000 1.388 174 W HN 0.500 nan 8.180 nan 0.000 0.485 175 F N 3.885 123.898 119.950 0.104 0.000 2.411 175 F HA 0.519 5.050 4.527 0.007 0.000 0.355 175 F C -0.431 175.350 175.800 -0.032 0.000 1.117 175 F CA -0.006 57.892 58.000 -0.169 0.000 1.139 175 F CB 0.519 39.213 39.000 -0.509 0.000 1.120 175 F HN -0.011 nan 8.300 nan 0.000 0.493 179 P HA 0.467 nan 4.420 nan 0.000 0.281 179 P C -2.749 174.564 177.300 0.023 0.000 1.281 179 P CA -1.765 61.358 63.100 0.037 0.000 0.811 179 P CB 0.845 32.542 31.700 -0.004 0.000 1.154 180 P HA 0.011 nan 4.420 nan 0.000 0.265 180 P C 0.270 177.583 177.300 0.022 0.000 1.187 180 P CA 0.571 63.676 63.100 0.010 0.000 0.766 180 P CB 0.092 31.801 31.700 0.016 0.000 0.820 181 R N -1.418 119.077 120.500 -0.009 0.000 3.590 181 R HA -0.121 4.224 4.340 0.008 0.000 0.463 181 R C 0.672 176.959 176.300 -0.023 0.000 0.657 181 R CA 1.372 57.458 56.100 -0.024 0.000 1.512 181 R CB -2.456 27.864 30.300 0.033 0.000 2.154 181 R HN 0.748 nan 8.270 nan 0.000 0.409 182 S N 0.097 115.790 115.700 -0.010 0.000 2.614 182 S HA 0.726 5.201 4.470 0.008 0.000 0.265 182 S C 0.577 175.055 174.600 -0.203 0.000 1.303 182 S CA 0.221 58.407 58.200 -0.023 0.000 1.000 182 S CB 2.188 65.421 63.200 0.054 0.000 0.935 182 S HN 0.624 nan 8.310 nan 0.000 0.551 183 G N -0.042 108.574 108.800 -0.307 0.000 2.341 183 G HA2 0.494 4.459 3.960 0.008 0.000 0.299 183 G HA3 0.494 4.459 3.960 0.008 0.000 0.299 183 G C -1.541 173.165 174.900 -0.323 0.000 1.274 183 G CA -0.672 44.190 45.100 -0.396 0.000 0.853 183 G HN 0.864 nan 8.290 nan 0.000 0.493 184 T N 0.382 114.777 114.554 -0.265 0.000 2.812 184 T HA 0.649 5.004 4.350 0.008 0.000 0.282 184 T C 0.726 175.340 174.700 -0.142 0.000 0.990 184 T CA 0.279 62.264 62.100 -0.191 0.000 0.960 184 T CB 1.368 70.094 68.868 -0.237 0.000 0.948 184 T HN 1.132 nan 8.240 nan 0.000 0.438 185 G N 1.735 110.471 108.800 -0.107 0.000 2.699 185 G HA2 0.420 4.385 3.960 0.008 0.000 0.246 185 G HA3 0.420 4.385 3.960 0.008 0.000 0.246 185 G C 0.038 174.899 174.900 -0.065 0.000 1.219 185 G CA -0.632 44.415 45.100 -0.088 0.000 0.866 185 G HN 0.856 nan 8.290 nan 0.000 0.572 186 I N 1.829 122.314 120.570 -0.141 0.000 2.618 186 I HA 0.261 4.436 4.170 0.008 0.000 0.284 186 I C 0.312 176.529 176.117 0.166 0.000 1.146 186 I CA -0.138 61.087 61.300 -0.126 0.000 1.425 186 I CB 0.159 37.949 38.000 -0.351 0.000 1.383 186 I HN 0.795 nan 8.210 nan 0.000 0.562 187 H N 6.218 125.289 119.070 0.001 0.000 2.967 187 H HA 0.442 5.002 4.556 0.008 0.000 0.318 187 H C -1.752 173.460 175.328 -0.193 0.000 1.375 187 H CA -1.037 54.999 56.048 -0.020 0.000 1.132 187 H CB 0.864 30.530 29.762 -0.161 0.000 1.848 187 H HN 0.425 nan 8.280 nan 0.000 0.524 188 I N 1.674 122.066 120.570 -0.297 0.000 2.441 188 I HA 0.135 4.310 4.170 0.008 0.000 0.295 188 I C -0.272 175.844 176.117 -0.002 0.000 0.994 188 I CA -0.750 60.377 61.300 -0.288 0.000 1.144 188 I CB 1.570 39.241 38.000 -0.549 0.000 1.314 188 I HN 0.408 nan 8.210 nan 0.000 0.445 189 D N 6.889 127.362 120.400 0.121 0.000 2.382 189 D HA 0.188 4.833 4.640 0.008 0.000 0.240 189 D C -2.190 174.168 176.300 0.097 0.000 1.146 189 D CA -0.747 53.355 54.000 0.170 0.000 0.897 189 D CB 0.381 41.295 40.800 0.190 0.000 1.197 189 D HN 0.205 nan 8.370 nan 0.000 0.432 190 P HA 0.240 nan 4.420 nan 0.000 0.277 190 P C 0.249 177.610 177.300 0.101 0.000 1.240 190 P CA -0.475 62.671 63.100 0.076 0.000 0.798 190 P CB 0.535 32.276 31.700 0.068 0.000 0.979 191 L N 0.520 121.797 121.223 0.091 0.000 3.839 191 L HA -0.305 4.040 4.340 0.008 0.000 0.416 191 L C 1.193 178.166 176.870 0.172 0.000 1.195 191 L CA 0.671 55.591 54.840 0.134 0.000 0.946 191 L CB -2.553 39.612 42.059 0.177 0.000 1.891 191 L HN 0.902 nan 8.230 nan 0.000 0.963 192 G N -1.093 107.788 108.800 0.135 0.000 2.168 192 G HA2 -0.345 3.619 3.960 0.008 0.000 0.263 192 G HA3 -0.345 3.619 3.960 0.008 0.000 0.263 192 G C 0.467 175.473 174.900 0.177 0.000 0.977 192 G CA 0.920 46.112 45.100 0.153 0.000 0.659 192 G HN 0.835 nan 8.290 nan 0.000 0.533 193 T N -1.149 113.506 114.554 0.169 0.000 2.856 193 T HA 0.613 4.968 4.350 0.008 0.000 0.306 193 T C 0.665 175.367 174.700 0.004 0.000 1.062 193 T CA 0.533 62.705 62.100 0.119 0.000 1.083 193 T CB 1.739 70.706 68.868 0.164 0.000 0.984 193 T HN 0.466 nan 8.240 nan 0.000 0.542 194 S N 0.240 115.797 115.700 -0.238 0.000 2.747 194 S HA 0.839 5.314 4.470 0.008 0.000 0.300 194 S C -0.208 174.147 174.600 -0.407 0.000 1.121 194 S CA -0.618 57.374 58.200 -0.346 0.000 0.995 194 S CB 1.309 64.279 63.200 -0.384 0.000 1.113 194 S HN 1.236 nan 8.310 nan 0.000 0.547 195 A N 1.086 123.844 122.820 -0.104 0.000 2.587 195 A HA 0.793 5.118 4.320 0.008 0.000 0.293 195 A C -1.852 175.925 177.584 0.323 0.000 1.087 195 A CA -0.940 51.177 52.037 0.132 0.000 0.692 195 A CB 1.253 20.294 19.000 0.068 0.000 1.291 195 A HN 0.849 nan 8.150 nan 0.000 0.407 196 W N 1.672 123.061 121.300 0.147 0.000 2.819 196 W HA 0.723 5.388 4.660 0.007 0.000 0.337 196 W C -1.463 175.136 176.519 0.134 0.000 1.077 196 W CA -0.912 56.442 57.345 0.014 0.000 1.226 196 W CB 1.484 30.729 29.460 -0.357 0.000 1.419 196 W HN 0.677 nan 8.180 nan 0.000 0.502 197 N N 2.056 120.965 118.700 0.348 0.000 2.504 197 N HA 0.446 5.191 4.740 0.008 0.000 0.280 197 N C -1.675 174.049 175.510 0.356 0.000 1.052 197 N CA -0.128 53.096 53.050 0.290 0.000 0.887 197 N CB 1.853 40.561 38.487 0.367 0.000 1.323 197 N HN 0.588 nan 8.380 nan 0.000 0.509 198 A N 3.834 126.902 122.820 0.414 0.000 2.253 198 A HA 0.445 4.770 4.320 0.008 0.000 0.316 198 A C -0.516 177.235 177.584 0.277 0.000 1.327 198 A CA -0.637 51.630 52.037 0.383 0.000 0.917 198 A CB 0.214 19.587 19.000 0.622 0.000 1.162 198 A HN 0.630 nan 8.150 nan 0.000 0.535 199 L N 4.396 125.727 121.223 0.179 0.000 2.281 199 L HA 0.423 4.768 4.340 0.008 0.000 0.285 199 L C 0.558 177.491 176.870 0.105 0.000 1.074 199 L CA 0.429 55.351 54.840 0.136 0.000 0.817 199 L CB 1.383 43.502 42.059 0.100 0.000 1.168 199 L HN 0.436 nan 8.230 nan 0.000 0.434 200 V N 3.093 123.100 119.914 0.155 0.000 2.788 200 V HA 0.214 4.338 4.120 0.008 0.000 0.241 200 V C 0.427 176.579 176.094 0.096 0.000 1.083 200 V CA 0.523 62.916 62.300 0.155 0.000 1.103 200 V CB -0.156 31.854 31.823 0.311 0.000 0.800 200 V HN 0.759 nan 8.190 nan 0.000 0.476 201 Q N -0.456 119.397 119.800 0.088 0.000 2.397 201 Q HA 0.611 4.956 4.340 0.008 0.000 0.275 201 Q C 0.094 176.073 176.000 -0.035 0.000 1.090 201 Q CA 0.415 56.235 55.803 0.028 0.000 0.809 201 Q CB 2.352 31.134 28.738 0.075 0.000 1.362 201 Q HN 0.480 nan 8.270 nan 0.000 0.431 202 G N 1.199 109.927 108.800 -0.119 0.000 2.627 202 G HA2 -0.136 3.829 3.960 0.008 0.000 0.214 202 G HA3 -0.136 3.829 3.960 0.008 0.000 0.214 202 G C -1.390 173.276 174.900 -0.391 0.000 1.331 202 G CA -0.732 44.281 45.100 -0.145 0.000 0.891 202 G HN 0.711 nan 8.290 nan 0.000 0.539 203 H N 0.012 119.089 119.070 0.012 0.000 2.679 203 H HA 0.725 5.285 4.556 0.007 0.000 0.360 203 H C -0.041 175.290 175.328 0.004 0.000 1.105 203 H CA -0.654 55.403 56.048 0.015 0.000 1.196 203 H CB 1.925 31.688 29.762 0.001 0.000 1.636 203 H HN 0.566 nan 8.280 nan 0.000 0.531 204 K N 1.667 122.155 120.400 0.147 0.000 2.316 204 K HA 0.473 4.798 4.320 0.008 0.000 0.251 204 K C -0.629 176.050 176.600 0.131 0.000 0.934 204 K CA -0.981 55.354 56.287 0.081 0.000 0.802 204 K CB 2.959 35.517 32.500 0.096 0.000 1.171 204 K HN 0.451 nan 8.250 nan 0.000 0.426 205 R N 2.518 123.014 120.500 -0.007 0.000 2.387 205 R HA 0.343 4.688 4.340 0.008 0.000 0.314 205 R C -1.545 174.801 176.300 0.076 0.000 0.958 205 R CA -0.513 55.597 56.100 0.017 0.000 0.846 205 R CB 0.740 30.909 30.300 -0.219 0.000 1.147 205 R HN 0.488 nan 8.270 nan 0.000 0.447 206 W N 3.534 124.864 121.300 0.051 0.000 2.761 206 W HA 0.508 5.173 4.660 0.007 0.000 0.340 206 W C -0.723 175.886 176.519 0.150 0.000 1.072 206 W CA -0.411 57.000 57.345 0.110 0.000 1.215 206 W CB 1.646 31.129 29.460 0.038 0.000 1.420 206 W HN 0.398 nan 8.180 nan 0.000 0.519 207 C N 2.894 122.389 119.300 0.325 0.000 2.507 207 C HA 0.812 5.277 4.460 0.008 0.000 0.319 207 C C -0.576 174.475 174.990 0.101 0.000 1.208 207 C CA -0.645 58.465 59.018 0.153 0.000 1.619 207 C CB 0.245 28.060 27.740 0.125 0.000 2.230 207 C HN 0.417 nan 8.230 nan 0.000 0.492 208 L N 2.780 124.003 121.223 -0.001 0.000 2.401 208 L HA 0.759 5.104 4.340 0.008 0.000 0.266 208 L C -0.777 176.128 176.870 0.058 0.000 0.991 208 L CA -0.029 54.919 54.840 0.181 0.000 0.818 208 L CB 1.045 43.243 42.059 0.231 0.000 1.321 208 L HN 0.507 nan 8.230 nan 0.000 0.413 209 F N 1.675 121.965 119.950 0.567 0.000 2.565 209 F HA 0.666 5.198 4.527 0.008 0.000 0.313 209 F C -2.218 173.691 175.800 0.181 0.000 1.091 209 F CA -1.932 56.325 58.000 0.429 0.000 0.915 209 F CB 1.960 41.132 39.000 0.287 0.000 1.208 209 F HN 0.250 nan 8.300 nan 0.000 0.453 210 P HA 0.039 nan 4.420 nan 0.000 0.272 210 P C 0.541 177.746 177.300 -0.158 0.000 1.240 210 P CA -0.065 62.628 63.100 -0.679 0.000 0.791 210 P CB 0.918 32.302 31.700 -0.528 0.000 0.978 211 T N 0.000 114.374 114.554 -0.300 0.000 2.929 211 T HA -0.091 4.264 4.350 0.008 0.000 0.271 211 T C 1.664 176.375 174.700 0.019 0.000 1.085 211 T CA 1.979 64.012 62.100 -0.110 0.000 1.125 211 T CB -0.663 68.086 68.868 -0.197 0.000 0.874 211 T HN 0.605 nan 8.240 nan 0.000 0.494 212 S N 0.093 115.806 115.700 0.022 0.000 2.561 212 S HA 0.033 4.508 4.470 0.008 0.000 0.225 212 S C 0.910 175.563 174.600 0.087 0.000 0.977 212 S CA -0.071 58.178 58.200 0.081 0.000 0.926 212 S CB -0.485 62.781 63.200 0.109 0.000 0.769 212 S HN 0.347 nan 8.310 nan 0.000 0.533 213 T N 5.094 119.681 114.554 0.054 0.000 2.867 213 T HA 0.267 4.622 4.350 0.008 0.000 0.297 213 T C -2.565 171.940 174.700 -0.324 0.000 0.989 213 T CA -0.677 61.233 62.100 -0.318 0.000 1.159 213 T CB 0.415 69.147 68.868 -0.227 0.000 0.928 213 T HN 0.248 nan 8.240 nan 0.000 0.538 214 P HA 0.111 nan 4.420 nan 0.000 0.267 214 P C 0.825 177.924 177.300 -0.335 0.000 1.209 214 P CA -0.369 62.537 63.100 -0.324 0.000 0.763 214 P CB 0.529 32.019 31.700 -0.350 0.000 0.816 215 R N 4.230 124.596 120.500 -0.222 0.000 2.115 215 R HA -0.128 4.217 4.340 0.008 0.000 0.230 215 R C 1.174 177.302 176.300 -0.287 0.000 1.111 215 R CA 1.132 57.057 56.100 -0.290 0.000 0.976 215 R CB -0.627 29.608 30.300 -0.107 0.000 0.870 215 R HN 0.358 nan 8.270 nan 0.000 0.445 216 E N 1.397 121.470 120.200 -0.210 0.000 2.265 216 E HA -0.193 4.162 4.350 0.008 0.000 0.196 216 E C 1.820 178.295 176.600 -0.208 0.000 0.996 216 E CA 0.729 57.021 56.400 -0.179 0.000 0.832 216 E CB -0.298 29.319 29.700 -0.139 0.000 0.756 216 E HN 0.338 nan 8.360 nan 0.000 0.491 217 L N 1.408 122.461 121.223 -0.283 0.000 2.179 217 L HA 0.041 4.386 4.340 0.008 0.000 0.208 217 L C 2.238 178.991 176.870 -0.194 0.000 1.096 217 L CA 1.217 55.887 54.840 -0.284 0.000 0.779 217 L CB -0.127 41.665 42.059 -0.444 0.000 0.922 217 L HN 0.263 nan 8.230 nan 0.000 0.443 218 I N -5.160 115.225 120.570 -0.308 0.000 4.081 218 I HA 0.271 4.446 4.170 0.008 0.000 0.333 218 I C 0.116 176.147 176.117 -0.143 0.000 1.413 218 I CA -0.332 60.802 61.300 -0.277 0.000 1.110 218 I CB 0.012 37.642 38.000 -0.617 0.000 1.082 218 I HN -0.185 nan 8.210 nan 0.000 0.402 219 K N 2.184 122.481 120.400 -0.172 0.000 2.164 219 K HA 0.515 4.840 4.320 0.008 0.000 0.258 219 K C -0.562 176.004 176.600 -0.057 0.000 0.951 219 K CA -0.725 55.508 56.287 -0.090 0.000 0.844 219 K CB 3.305 35.731 32.500 -0.123 0.000 1.099 219 K HN -0.078 nan 8.250 nan 0.000 0.435 220 V N 2.980 122.891 119.914 -0.006 0.000 2.555 220 V HA 0.056 4.181 4.120 0.008 0.000 0.286 220 V C 1.016 177.096 176.094 -0.024 0.000 1.044 220 V CA -0.354 61.930 62.300 -0.027 0.000 1.026 220 V CB 0.826 32.651 31.823 0.003 0.000 0.981 220 V HN 0.908 nan 8.190 nan 0.000 0.480 221 T N 2.860 117.394 114.554 -0.033 0.000 2.849 221 T HA 0.293 4.648 4.350 0.008 0.000 0.284 221 T C 1.164 175.854 174.700 -0.016 0.000 1.004 221 T CA -0.497 61.587 62.100 -0.026 0.000 1.021 221 T CB 0.861 69.711 68.868 -0.030 0.000 1.013 221 T HN 0.568 nan 8.240 nan 0.000 0.527 222 R N 0.363 120.855 120.500 -0.014 0.000 2.096 222 R HA -0.077 4.268 4.340 0.008 0.000 0.235 222 R C 1.680 177.975 176.300 -0.008 0.000 1.127 222 R CA 1.630 57.724 56.100 -0.010 0.000 0.968 222 R CB -0.319 29.974 30.300 -0.011 0.000 0.861 222 R HN 0.670 nan 8.270 nan 0.000 0.440 223 D N 0.455 120.849 120.400 -0.010 0.000 2.183 223 D HA -0.103 4.542 4.640 0.008 0.000 0.203 223 D C 1.493 177.792 176.300 -0.002 0.000 0.969 223 D CA 1.061 55.057 54.000 -0.007 0.000 0.842 223 D CB 0.030 40.824 40.800 -0.010 0.000 0.957 223 D HN 0.344 nan 8.370 nan 0.000 0.484 224 E N -0.402 119.795 120.200 -0.006 0.000 2.216 224 E HA 0.040 4.395 4.350 0.008 0.000 0.192 224 E C 1.866 178.472 176.600 0.009 0.000 0.988 224 E CA 0.776 57.174 56.400 -0.004 0.000 0.834 224 E CB 0.197 29.884 29.700 -0.022 0.000 0.772 224 E HN 0.238 nan 8.360 nan 0.000 0.479 225 G N -0.066 108.739 108.800 0.008 0.000 2.781 225 G HA2 0.305 4.269 3.960 0.008 0.000 0.208 225 G HA3 0.305 4.269 3.960 0.008 0.000 0.208 225 G C 0.903 175.821 174.900 0.030 0.000 1.099 225 G CA 0.249 45.359 45.100 0.017 0.000 0.776 225 G HN 0.434 nan 8.290 nan 0.000 0.532 226 G N 1.704 110.514 108.800 0.018 0.000 2.596 226 G HA2 -0.384 3.581 3.960 0.008 0.000 0.295 226 G HA3 -0.384 3.581 3.960 0.008 0.000 0.295 226 G C 0.909 175.807 174.900 -0.002 0.000 1.240 226 G CA 0.807 45.913 45.100 0.010 0.000 0.985 226 G HN 1.080 nan 8.290 nan 0.000 0.555 227 N N 0.726 119.418 118.700 -0.013 0.000 2.515 227 N HA 0.077 4.822 4.740 0.008 0.000 0.191 227 N C 1.251 176.733 175.510 -0.046 0.000 1.182 227 N CA 1.494 54.520 53.050 -0.040 0.000 0.879 227 N CB 0.382 38.828 38.487 -0.068 0.000 0.984 227 N HN 0.605 nan 8.380 nan 0.000 0.453 228 Q N -0.199 119.595 119.800 -0.009 0.000 2.141 228 Q HA 0.093 4.438 4.340 0.008 0.000 0.248 228 Q C 0.801 176.803 176.000 0.003 0.000 0.834 228 Q CA -0.130 55.669 55.803 -0.006 0.000 1.096 228 Q CB 0.618 29.376 28.738 0.034 0.000 1.189 228 Q HN 0.600 nan 8.270 nan 0.000 0.471 229 Q N 0.842 120.641 119.800 -0.001 0.000 2.197 229 Q HA -0.172 4.173 4.340 0.008 0.000 0.207 229 Q C 0.042 176.049 176.000 0.013 0.000 0.984 229 Q CA 1.498 57.303 55.803 0.005 0.000 0.869 229 Q CB 0.423 29.161 28.738 -0.001 0.000 0.906 229 Q HN 0.219 nan 8.270 nan 0.000 0.426 230 D N 0.461 120.862 120.400 0.002 0.000 2.368 230 D HA 0.062 4.707 4.640 0.008 0.000 0.218 230 D C -0.457 175.843 176.300 -0.000 0.000 1.112 230 D CA 0.169 54.170 54.000 0.001 0.000 0.834 230 D CB 0.269 41.058 40.800 -0.019 0.000 0.953 230 D HN 0.232 nan 8.370 nan 0.000 0.505 231 E N 0.228 120.435 120.200 0.011 0.000 2.283 231 E HA 0.381 4.736 4.350 0.008 0.000 0.271 231 E C 0.961 177.577 176.600 0.027 0.000 1.031 231 E CA -0.397 56.011 56.400 0.013 0.000 0.868 231 E CB 1.500 31.211 29.700 0.019 0.000 1.094 231 E HN -0.077 nan 8.360 nan 0.000 0.401 232 A N 2.860 125.688 122.820 0.013 0.000 1.902 232 A HA -0.184 4.141 4.320 0.008 0.000 0.217 232 A C 2.011 179.672 177.584 0.129 0.000 1.181 232 A CA 1.325 53.399 52.037 0.061 0.000 0.623 232 A CB -0.572 18.440 19.000 0.019 0.000 0.818 232 A HN 0.717 nan 8.150 nan 0.000 0.443 233 I N -0.438 120.116 120.570 -0.027 0.000 2.361 233 I HA -0.217 3.958 4.170 0.008 0.000 0.251 233 I C 2.327 178.290 176.117 -0.257 0.000 1.133 233 I CA 1.925 63.077 61.300 -0.248 0.000 1.413 233 I CB -0.104 37.624 38.000 -0.454 0.000 1.073 233 I HN 0.330 nan 8.210 nan 0.000 0.424 234 T N -0.317 114.177 114.554 -0.100 0.000 2.746 234 T HA -0.277 4.078 4.350 0.008 0.000 0.267 234 T C 1.258 175.961 174.700 0.004 0.000 1.039 234 T CA 1.886 63.953 62.100 -0.055 0.000 1.142 234 T CB -0.543 68.321 68.868 -0.007 0.000 0.866 234 T HN 0.628 nan 8.240 nan 0.000 0.444 235 W N 0.874 122.104 121.300 -0.115 0.000 2.335 235 W HA -0.103 4.562 4.660 0.008 0.000 0.311 235 W C 1.548 177.969 176.519 -0.163 0.000 1.213 235 W CA 0.960 58.208 57.345 -0.163 0.000 1.274 235 W CB -0.474 28.842 29.460 -0.240 0.000 1.148 235 W HN 0.165 nan 8.180 nan 0.000 0.498 236 F N 0.243 120.336 119.950 0.240 0.000 2.365 236 F HA -0.168 4.365 4.527 0.009 0.000 0.300 236 F C 2.399 178.247 175.800 0.080 0.000 1.090 236 F CA 1.672 59.781 58.000 0.181 0.000 1.408 236 F CB -0.886 38.222 39.000 0.180 0.000 1.060 236 F HN 0.029 nan 8.300 nan 0.000 0.534 237 N N -0.124 118.628 118.700 0.086 0.000 2.333 237 N HA -0.069 4.676 4.740 0.008 0.000 0.178 237 N C 1.676 177.190 175.510 0.006 0.000 1.018 237 N CA 0.917 54.017 53.050 0.084 0.000 0.882 237 N CB 0.335 38.807 38.487 -0.025 0.000 0.984 237 N HN 0.129 nan 8.380 nan 0.000 0.434 238 V N 0.954 120.800 119.914 -0.112 0.000 2.627 238 V HA 0.044 4.169 4.120 0.008 0.000 0.239 238 V C 2.116 178.036 176.094 -0.291 0.000 1.077 238 V CA 0.485 62.688 62.300 -0.162 0.000 1.103 238 V CB 0.133 31.864 31.823 -0.152 0.000 0.802 238 V HN 0.169 nan 8.190 nan 0.000 0.482 239 I N -0.749 119.476 120.570 -0.575 0.000 2.494 239 I HA -0.078 4.097 4.170 0.008 0.000 0.250 239 I C 2.394 178.059 176.117 -0.752 0.000 1.112 239 I CA 1.448 62.280 61.300 -0.780 0.000 1.438 239 I CB -1.063 36.122 38.000 -1.357 0.000 1.111 239 I HN 0.362 nan 8.210 nan 0.000 0.431 240 Y N 3.384 123.155 120.300 -0.881 0.000 2.151 240 Y HA -0.176 4.380 4.550 0.009 0.000 0.284 240 Y C -0.551 175.175 175.900 -0.290 0.000 1.166 240 Y CA 2.138 59.943 58.100 -0.492 0.000 1.163 240 Y CB -1.692 36.711 38.460 -0.095 0.000 0.974 240 Y HN 0.120 nan 8.280 nan 0.000 0.511 241 P HA -0.140 nan 4.420 nan 0.000 0.219 241 P C 1.045 178.167 177.300 -0.297 0.000 1.146 241 P CA 1.950 64.918 63.100 -0.220 0.000 0.808 241 P CB -0.084 31.576 31.700 -0.066 0.000 0.779 242 R N -0.733 119.577 120.500 -0.317 0.000 2.148 242 R HA -0.056 4.288 4.340 0.008 0.000 0.227 242 R C 2.159 178.216 176.300 -0.405 0.000 1.103 242 R CA 1.863 57.831 56.100 -0.220 0.000 0.983 242 R CB -1.340 28.920 30.300 -0.066 0.000 0.874 242 R HN 0.325 nan 8.270 nan 0.000 0.451 243 T N -1.213 112.802 114.554 -0.899 0.000 3.072 243 T HA -0.034 4.321 4.350 0.008 0.000 0.266 243 T C 1.432 175.722 174.700 -0.684 0.000 1.127 243 T CA 0.618 61.924 62.100 -1.323 0.000 1.107 243 T CB 0.164 68.278 68.868 -1.258 0.000 0.910 243 T HN 0.037 nan 8.240 nan 0.000 0.513 244 Q N 0.502 120.013 119.800 -0.481 0.000 2.220 244 Q HA 0.437 4.781 4.340 0.008 0.000 0.205 244 Q C 0.228 176.159 176.000 -0.115 0.000 0.865 244 Q CA -0.040 55.600 55.803 -0.272 0.000 0.960 244 Q CB 0.319 28.893 28.738 -0.273 0.000 1.097 244 Q HN 0.559 nan 8.270 nan 0.000 0.493 245 L N 2.259 123.444 121.223 -0.063 0.000 2.379 245 L HA 0.220 4.565 4.340 0.008 0.000 0.269 245 L C -0.974 175.939 176.870 0.071 0.000 1.084 245 L CA -1.652 53.197 54.840 0.015 0.000 0.802 245 L CB 0.566 42.649 42.059 0.041 0.000 1.175 245 L HN -0.116 nan 8.230 nan 0.000 0.448 246 P HA -0.123 nan 4.420 nan 0.000 0.225 246 P C 1.100 178.450 177.300 0.084 0.000 1.148 246 P CA 1.111 64.248 63.100 0.063 0.000 0.779 246 P CB -0.064 31.659 31.700 0.039 0.000 0.780 247 T N -6.801 107.811 114.554 0.096 0.000 3.100 247 T HA -0.035 4.320 4.350 0.008 0.000 0.253 247 T C 0.611 175.390 174.700 0.131 0.000 1.118 247 T CA -0.536 61.617 62.100 0.089 0.000 1.058 247 T CB -0.604 68.300 68.868 0.060 0.000 0.953 247 T HN 0.098 nan 8.240 nan 0.000 0.515 248 W N 3.989 125.291 121.300 0.002 0.000 2.210 248 W HA 0.269 4.934 4.660 0.009 0.000 0.330 248 W C -2.701 173.850 176.519 0.052 0.000 1.334 248 W CA -2.341 55.018 57.345 0.023 0.000 1.227 248 W CB 0.534 30.005 29.460 0.018 0.000 1.178 248 W HN 0.089 nan 8.180 nan 0.000 0.560 249 P HA 0.071 nan 4.420 nan 0.000 0.267 249 P C -2.039 175.303 177.300 0.071 0.000 1.209 249 P CA -0.710 62.333 63.100 -0.095 0.000 0.763 249 P CB 0.344 31.972 31.700 -0.119 0.000 0.816 250 P HA -0.167 nan 4.420 nan 0.000 0.218 250 P C 1.254 178.580 177.300 0.043 0.000 1.149 250 P CA 1.211 64.371 63.100 0.100 0.000 0.817 250 P CB -0.112 31.616 31.700 0.046 0.000 0.785 251 E N -0.663 119.466 120.200 -0.118 0.000 2.478 251 E HA -0.118 4.237 4.350 0.008 0.000 0.198 251 E C 0.231 176.569 176.600 -0.438 0.000 1.046 251 E CA 0.963 57.167 56.400 -0.326 0.000 0.870 251 E CB -0.679 28.704 29.700 -0.528 0.000 0.818 251 E HN 0.284 nan 8.360 nan 0.000 0.527 252 F N 1.323 121.382 119.950 0.182 0.000 2.805 252 F HA 0.333 4.865 4.527 0.008 0.000 0.317 252 F C 0.423 176.600 175.800 0.628 0.000 1.146 252 F CA -0.797 57.403 58.000 0.333 0.000 1.265 252 F CB 0.469 39.595 39.000 0.210 0.000 0.992 252 F HN -0.315 nan 8.300 nan 0.000 0.511 253 K N 2.945 123.686 120.400 0.568 0.000 2.382 253 K HA 0.199 4.524 4.320 0.008 0.000 0.275 253 K C -2.269 174.488 176.600 0.262 0.000 1.009 253 K CA -1.238 55.316 56.287 0.444 0.000 0.970 253 K CB 0.338 32.993 32.500 0.258 0.000 0.934 253 K HN 0.009 nan 8.250 nan 0.000 0.479 254 P HA 0.068 nan 4.420 nan 0.000 0.275 254 P C -0.486 176.777 177.300 -0.062 0.000 1.228 254 P CA -0.608 62.339 63.100 -0.254 0.000 0.786 254 P CB 0.546 32.092 31.700 -0.257 0.000 0.927 255 L N 2.565 123.747 121.223 -0.067 0.000 2.319 255 L HA 0.222 4.567 4.340 0.008 0.000 0.280 255 L C 0.136 177.013 176.870 0.012 0.000 1.099 255 L CA 0.455 55.296 54.840 0.002 0.000 0.828 255 L CB -0.035 42.026 42.059 0.002 0.000 1.150 255 L HN 0.322 nan 8.230 nan 0.000 0.442 256 E N 6.228 126.455 120.200 0.046 0.000 2.212 256 E HA 0.562 4.917 4.350 0.008 0.000 0.268 256 E C -1.157 175.475 176.600 0.055 0.000 0.902 256 E CA -0.602 55.855 56.400 0.094 0.000 0.779 256 E CB 2.359 32.140 29.700 0.135 0.000 1.172 256 E HN 0.519 nan 8.360 nan 0.000 0.409 257 I N 2.528 123.152 120.570 0.089 0.000 2.533 257 I HA 0.241 4.416 4.170 0.008 0.000 0.290 257 I C -1.096 175.087 176.117 0.110 0.000 1.056 257 I CA -1.096 60.223 61.300 0.032 0.000 1.057 257 I CB 1.732 39.645 38.000 -0.145 0.000 1.240 257 I HN 0.275 nan 8.210 nan 0.000 0.423 258 L N 6.307 127.569 121.223 0.064 0.000 2.272 258 L HA 0.374 4.719 4.340 0.008 0.000 0.284 258 L C -0.150 176.776 176.870 0.093 0.000 1.045 258 L CA 0.167 55.060 54.840 0.088 0.000 0.842 258 L CB 0.993 43.081 42.059 0.049 0.000 1.224 258 L HN 0.620 nan 8.230 nan 0.000 0.430 259 Q N 4.503 124.393 119.800 0.151 0.000 2.267 259 Q HA 0.359 4.704 4.340 0.008 0.000 0.255 259 Q C -0.945 175.121 176.000 0.109 0.000 0.923 259 Q CA -0.363 55.508 55.803 0.114 0.000 0.925 259 Q CB 0.918 29.777 28.738 0.201 0.000 1.195 259 Q HN 0.630 nan 8.270 nan 0.000 0.417 260 K N 3.949 124.380 120.400 0.051 0.000 2.238 260 K HA 0.529 4.854 4.320 0.008 0.000 0.239 260 K C -2.554 174.005 176.600 -0.069 0.000 0.987 260 K CA -2.206 54.078 56.287 -0.004 0.000 0.857 260 K CB 1.256 33.784 32.500 0.046 0.000 1.154 260 K HN 0.453 nan 8.250 nan 0.000 0.439 261 P HA -0.047 nan 4.420 nan 0.000 0.264 261 P C 0.412 177.675 177.300 -0.061 0.000 1.193 261 P CA 0.989 64.034 63.100 -0.092 0.000 0.763 261 P CB 0.377 32.016 31.700 -0.102 0.000 0.810 262 G N 1.608 110.370 108.800 -0.063 0.000 2.176 262 G HA2 -0.231 3.734 3.960 0.008 0.000 0.253 262 G HA3 -0.231 3.734 3.960 0.008 0.000 0.253 262 G C -0.026 174.813 174.900 -0.102 0.000 0.979 262 G CA -0.241 44.798 45.100 -0.102 0.000 0.641 262 G HN 0.560 nan 8.290 nan 0.000 0.530 263 E N 0.447 120.611 120.200 -0.059 0.000 2.242 263 E HA 0.580 4.935 4.350 0.008 0.000 0.275 263 E C -0.577 176.014 176.600 -0.015 0.000 1.002 263 E CA -0.201 56.170 56.400 -0.047 0.000 0.841 263 E CB 1.260 30.937 29.700 -0.037 0.000 1.109 263 E HN 0.114 nan 8.360 nan 0.000 0.394 264 T N 1.460 116.007 114.554 -0.011 0.000 2.847 264 T HA 0.261 4.616 4.350 0.008 0.000 0.291 264 T C -0.433 174.289 174.700 0.037 0.000 0.998 264 T CA -0.619 61.521 62.100 0.066 0.000 0.967 264 T CB 1.068 69.999 68.868 0.104 0.000 0.954 264 T HN 0.108 nan 8.240 nan 0.000 0.441 265 V N 4.310 124.226 119.914 0.003 0.000 2.498 265 V HA 0.402 4.527 4.120 0.008 0.000 0.279 265 V C -0.233 175.877 176.094 0.028 0.000 1.048 265 V CA -0.769 61.438 62.300 -0.155 0.000 0.967 265 V CB 0.571 32.033 31.823 -0.601 0.000 0.988 265 V HN 0.808 nan 8.190 nan 0.000 0.473 266 F N 6.580 126.472 119.950 -0.096 0.000 2.391 266 F HA 0.576 5.108 4.527 0.008 0.000 0.359 266 F C -0.166 175.565 175.800 -0.115 0.000 1.122 266 F CA -0.818 57.196 58.000 0.023 0.000 1.120 266 F CB 1.072 40.197 39.000 0.209 0.000 1.142 266 F HN 0.230 nan 8.300 nan 0.000 0.483 267 V N 8.896 128.507 119.914 -0.505 0.000 2.311 267 V HA 0.341 4.466 4.120 0.008 0.000 0.275 267 V C -2.154 173.494 176.094 -0.744 0.000 1.022 267 V CA -1.803 60.103 62.300 -0.657 0.000 0.830 267 V CB 0.707 32.255 31.823 -0.459 0.000 1.012 267 V HN 0.637 nan 8.190 nan 0.000 0.452 268 P HA 0.230 nan 4.420 nan 0.000 0.274 268 P C 0.521 177.880 177.300 0.099 0.000 1.231 268 P CA 0.078 62.934 63.100 -0.407 0.000 0.790 268 P CB 0.670 32.249 31.700 -0.201 0.000 0.951 269 G N 0.807 109.737 108.800 0.217 0.000 2.391 269 G HA2 0.290 4.255 3.960 0.008 0.000 0.234 269 G HA3 0.290 4.255 3.960 0.008 0.000 0.234 269 G C 1.051 176.151 174.900 0.332 0.000 1.284 269 G CA 0.345 45.612 45.100 0.278 0.000 0.873 269 G HN 0.872 nan 8.290 nan 0.000 0.549 270 G N 0.875 109.765 108.800 0.151 0.000 2.241 270 G HA2 -0.251 3.714 3.960 0.008 0.000 0.244 270 G HA3 -0.251 3.714 3.960 0.008 0.000 0.244 270 G C 0.327 175.198 174.900 -0.049 0.000 0.998 270 G CA 0.248 45.349 45.100 0.003 0.000 0.621 270 G HN 0.687 nan 8.290 nan 0.000 0.519 271 W N 1.026 122.322 121.300 -0.007 0.000 2.304 271 W HA 0.643 5.309 4.660 0.009 0.000 0.313 271 W C 0.531 177.120 176.519 0.116 0.000 1.323 271 W CA -0.779 56.607 57.345 0.068 0.000 1.223 271 W CB 0.221 29.718 29.460 0.061 0.000 1.237 271 W HN 0.177 nan 8.180 nan 0.000 0.535 272 W N 5.341 126.832 121.300 0.318 0.000 2.210 272 W HA 0.153 4.817 4.660 0.008 0.000 0.330 272 W C 0.745 177.451 176.519 0.312 0.000 1.334 272 W CA 0.295 57.771 57.345 0.219 0.000 1.227 272 W CB 0.188 29.756 29.460 0.181 0.000 1.178 272 W HN 0.254 nan 8.180 nan 0.000 0.560 273 H N 0.360 119.517 119.070 0.145 0.000 2.974 273 H HA 0.721 5.282 4.556 0.008 0.000 0.366 273 H C -1.811 173.431 175.328 -0.142 0.000 1.155 273 H CA -1.221 54.859 56.048 0.053 0.000 1.186 273 H CB 1.096 30.940 29.762 0.135 0.000 1.799 273 H HN 0.377 nan 8.280 nan 0.000 0.541 274 V N 2.490 122.311 119.914 -0.154 0.000 2.760 274 V HA 0.575 4.700 4.120 0.008 0.000 0.309 274 V C -1.395 174.553 176.094 -0.243 0.000 1.077 274 V CA -0.545 61.558 62.300 -0.328 0.000 0.910 274 V CB 1.751 33.132 31.823 -0.738 0.000 1.008 274 V HN 0.699 nan 8.190 nan 0.000 0.424 275 V N 6.957 126.695 119.914 -0.293 0.000 2.577 275 V HA 0.594 4.719 4.120 0.008 0.000 0.303 275 V C -0.787 175.154 176.094 -0.256 0.000 1.042 275 V CA -0.640 61.391 62.300 -0.449 0.000 0.872 275 V CB 1.590 32.873 31.823 -0.900 0.000 0.998 275 V HN 0.800 nan 8.190 nan 0.000 0.423 276 L N 4.268 125.360 121.223 -0.218 0.000 2.341 276 L HA 0.661 5.006 4.340 0.008 0.000 0.278 276 L C -0.246 176.491 176.870 -0.221 0.000 1.005 276 L CA -0.128 54.580 54.840 -0.219 0.000 0.818 276 L CB 1.956 43.837 42.059 -0.297 0.000 1.259 276 L HN 0.603 nan 8.230 nan 0.000 0.418 277 N N 5.530 124.118 118.700 -0.187 0.000 2.458 277 N HA 0.261 5.006 4.740 0.008 0.000 0.270 277 N C 0.506 175.967 175.510 -0.081 0.000 1.102 277 N CA -0.121 52.854 53.050 -0.126 0.000 0.967 277 N CB 1.724 40.137 38.487 -0.122 0.000 1.078 277 N HN 0.681 nan 8.380 nan 0.000 0.471 278 L N 0.516 121.713 121.223 -0.043 0.000 2.554 278 L HA 0.092 4.437 4.340 0.008 0.000 0.225 278 L C 0.117 176.986 176.870 -0.001 0.000 1.104 278 L CA 0.384 55.206 54.840 -0.031 0.000 0.866 278 L CB -0.161 41.875 42.059 -0.039 0.000 1.047 278 L HN 0.547 nan 8.230 nan 0.000 0.468 279 D N -3.200 117.214 120.400 0.024 0.000 3.103 279 D HA 0.096 4.740 4.640 0.008 0.000 0.337 279 D C -0.409 175.907 176.300 0.028 0.000 1.356 279 D CA -0.567 53.454 54.000 0.035 0.000 0.951 279 D CB 0.364 41.208 40.800 0.072 0.000 1.438 279 D HN -0.346 nan 8.370 nan 0.000 0.562 280 T N 0.618 115.191 114.554 0.032 0.000 2.752 280 T HA 0.545 4.900 4.350 0.008 0.000 0.295 280 T C -0.067 174.645 174.700 0.020 0.000 0.923 280 T CA 0.008 62.123 62.100 0.025 0.000 1.112 280 T CB -0.129 68.754 68.868 0.026 0.000 0.884 280 T HN 0.535 nan 8.240 nan 0.000 0.525 281 T N 1.432 115.987 114.554 0.002 0.000 2.885 281 T HA 0.785 5.140 4.350 0.008 0.000 0.285 281 T C -0.437 174.236 174.700 -0.045 0.000 1.019 281 T CA -0.955 61.135 62.100 -0.017 0.000 1.010 281 T CB 0.915 69.762 68.868 -0.036 0.000 1.022 281 T HN 0.447 nan 8.240 nan 0.000 0.466 282 I N 1.571 122.122 120.570 -0.032 0.000 2.499 282 I HA 0.732 4.907 4.170 0.008 0.000 0.288 282 I C -0.162 175.955 176.117 0.000 0.000 1.048 282 I CA -1.058 60.187 61.300 -0.092 0.000 1.062 282 I CB 1.778 39.775 38.000 -0.006 0.000 1.238 282 I HN 1.057 nan 8.210 nan 0.000 0.426 283 A N 6.439 129.197 122.820 -0.103 0.000 2.609 283 A HA 0.841 5.166 4.320 0.008 0.000 0.291 283 A C -1.832 175.776 177.584 0.040 0.000 1.096 283 A CA -0.506 51.572 52.037 0.067 0.000 0.684 283 A CB 2.335 21.371 19.000 0.060 0.000 1.282 283 A HN 0.589 nan 8.150 nan 0.000 0.412 284 I N 1.008 121.685 120.570 0.179 0.000 2.498 284 I HA 0.696 4.871 4.170 0.008 0.000 0.290 284 I C -0.816 175.297 176.117 -0.007 0.000 1.032 284 I CA 0.152 61.498 61.300 0.075 0.000 1.073 284 I CB 1.831 39.816 38.000 -0.025 0.000 1.251 284 I HN 0.766 nan 8.210 nan 0.000 0.426 285 T N 6.874 121.385 114.554 -0.072 0.000 2.900 285 T HA 0.592 4.947 4.350 0.008 0.000 0.295 285 T C -1.207 173.345 174.700 -0.246 0.000 1.044 285 T CA -0.314 61.655 62.100 -0.218 0.000 0.995 285 T CB 1.572 70.441 68.868 0.002 0.000 1.072 285 T HN 0.685 nan 8.240 nan 0.000 0.473 286 Q N 2.641 122.085 119.800 -0.594 0.000 2.359 286 Q HA 0.459 4.803 4.340 0.008 0.000 0.274 286 Q C -1.216 174.810 176.000 0.043 0.000 1.074 286 Q CA -1.041 54.627 55.803 -0.226 0.000 0.810 286 Q CB 2.115 30.714 28.738 -0.231 0.000 1.342 286 Q HN 0.583 nan 8.270 nan 0.000 0.427 287 N N 1.259 120.150 118.700 0.318 0.000 2.487 287 N HA 0.648 5.392 4.740 0.008 0.000 0.292 287 N C -1.325 174.463 175.510 0.463 0.000 1.108 287 N CA -0.175 53.076 53.050 0.334 0.000 0.956 287 N CB 0.841 39.524 38.487 0.326 0.000 1.176 287 N HN 0.411 nan 8.380 nan 0.000 0.484 288 F N -1.047 119.108 119.950 0.342 0.000 2.631 288 F HA 0.860 5.391 4.527 0.008 0.000 0.308 288 F C -1.125 174.914 175.800 0.398 0.000 1.097 288 F CA -1.578 56.651 58.000 0.381 0.000 0.952 288 F CB 0.933 40.184 39.000 0.419 0.000 1.307 288 F HN 0.397 nan 8.300 nan 0.000 0.450 289 A N 1.893 125.069 122.820 0.593 0.000 2.304 289 A HA 0.798 5.123 4.320 0.008 0.000 0.323 289 A C -0.399 177.537 177.584 0.587 0.000 1.195 289 A CA 0.010 52.359 52.037 0.519 0.000 0.826 289 A CB 0.601 19.857 19.000 0.426 0.000 1.184 289 A HN 1.297 nan 8.150 nan 0.000 0.496 290 S N 0.621 116.656 115.700 0.559 0.000 2.709 290 S HA 0.547 5.022 4.470 0.008 0.000 0.302 290 S C 1.103 175.896 174.600 0.322 0.000 1.127 290 S CA 0.158 58.631 58.200 0.455 0.000 0.905 290 S CB 1.128 64.663 63.200 0.559 0.000 1.151 290 S HN 1.494 nan 8.310 nan 0.000 0.510 291 S N 0.358 116.180 115.700 0.204 0.000 2.399 291 S HA -0.123 4.352 4.470 0.008 0.000 0.231 291 S C 1.557 176.277 174.600 0.200 0.000 1.022 291 S CA 1.718 59.999 58.200 0.134 0.000 0.983 291 S CB -1.501 61.730 63.200 0.052 0.000 0.803 291 S HN 0.778 nan 8.310 nan 0.000 0.480 292 T N 3.395 118.084 114.554 0.224 0.000 2.812 292 T HA -0.034 4.321 4.350 0.008 0.000 0.264 292 T C 1.647 176.506 174.700 0.265 0.000 1.042 292 T CA 1.508 63.738 62.100 0.216 0.000 1.140 292 T CB -0.525 68.449 68.868 0.177 0.000 0.870 292 T HN 0.825 nan 8.240 nan 0.000 0.445 293 N N 0.846 119.731 118.700 0.309 0.000 2.336 293 N HA 0.059 4.804 4.740 0.008 0.000 0.189 293 N C 1.299 177.017 175.510 0.346 0.000 1.113 293 N CA -0.080 53.169 53.050 0.332 0.000 0.858 293 N CB -0.900 37.768 38.487 0.301 0.000 0.970 293 N HN 0.313 nan 8.380 nan 0.000 0.471 294 F N 2.308 122.384 119.950 0.209 0.000 2.120 294 F HA 0.020 4.552 4.527 0.008 0.000 0.300 294 F C -0.864 175.059 175.800 0.206 0.000 1.095 294 F CA 1.099 59.209 58.000 0.184 0.000 1.249 294 F CB -1.018 38.034 39.000 0.087 0.000 0.995 294 F HN 0.043 nan 8.300 nan 0.000 0.480 295 P HA -0.162 nan 4.420 nan 0.000 0.216 295 P C 2.002 179.359 177.300 0.096 0.000 1.150 295 P CA 1.736 64.891 63.100 0.093 0.000 0.837 295 P CB -0.070 31.722 31.700 0.154 0.000 0.786 296 V N -0.751 119.242 119.914 0.131 0.000 2.379 296 V HA -0.154 3.971 4.120 0.008 0.000 0.245 296 V C 2.455 178.643 176.094 0.157 0.000 1.044 296 V CA 1.480 63.862 62.300 0.137 0.000 1.036 296 V CB -1.127 30.788 31.823 0.154 0.000 0.664 296 V HN -0.048 nan 8.190 nan 0.000 0.453 297 V N -0.401 119.604 119.914 0.151 0.000 2.343 297 V HA -0.289 3.836 4.120 0.008 0.000 0.247 297 V C 2.123 178.314 176.094 0.162 0.000 1.051 297 V CA 2.332 64.748 62.300 0.194 0.000 1.036 297 V CB -0.758 31.227 31.823 0.271 0.000 0.654 297 V HN 0.782 nan 8.190 nan 0.000 0.451 298 W N 1.009 122.160 121.300 -0.248 0.000 2.354 298 W HA -0.302 4.363 4.660 0.008 0.000 0.315 298 W C 2.643 179.136 176.519 -0.043 0.000 1.206 298 W CA 2.237 59.417 57.345 -0.276 0.000 1.290 298 W CB -0.563 28.479 29.460 -0.696 0.000 1.152 298 W HN 0.479 nan 8.180 nan 0.000 0.489 299 H N 0.707 119.730 119.070 -0.077 0.000 2.319 299 H HA -0.187 4.374 4.556 0.008 0.000 0.297 299 H C 2.302 177.543 175.328 -0.146 0.000 1.097 299 H CA 3.184 59.160 56.048 -0.119 0.000 1.285 299 H CB -0.282 29.479 29.762 -0.001 0.000 1.368 299 H HN 0.034 nan 8.280 nan 0.000 0.495 300 K N -0.918 119.487 120.400 0.010 0.000 2.155 300 K HA -0.058 4.267 4.320 0.008 0.000 0.203 300 K C 2.170 178.720 176.600 -0.084 0.000 1.052 300 K CA 1.511 57.784 56.287 -0.024 0.000 0.948 300 K CB 0.128 32.684 32.500 0.093 0.000 0.728 300 K HN 0.315 nan 8.250 nan 0.000 0.448 301 T N 1.067 115.582 114.554 -0.064 0.000 2.812 301 T HA -0.075 4.280 4.350 0.008 0.000 0.264 301 T C 2.008 176.585 174.700 -0.205 0.000 1.042 301 T CA 0.828 62.908 62.100 -0.032 0.000 1.140 301 T CB -0.103 68.884 68.868 0.199 0.000 0.870 301 T HN -0.071 nan 8.240 nan 0.000 0.445 302 V N 1.384 121.014 119.914 -0.474 0.000 2.469 302 V HA -0.164 3.961 4.120 0.008 0.000 0.251 302 V C 2.495 178.408 176.094 -0.302 0.000 1.064 302 V CA 1.697 63.693 62.300 -0.507 0.000 1.066 302 V CB -0.488 30.892 31.823 -0.738 0.000 0.667 302 V HN 0.368 nan 8.190 nan 0.000 0.461 303 R N -0.658 119.670 120.500 -0.287 0.000 2.173 303 R HA 0.105 4.450 4.340 0.008 0.000 0.208 303 R C 2.218 178.443 176.300 -0.126 0.000 1.035 303 R CA 0.876 56.851 56.100 -0.208 0.000 1.004 303 R CB -0.229 29.920 30.300 -0.252 0.000 0.917 303 R HN 0.537 nan 8.270 nan 0.000 0.462 304 G N -0.070 108.667 108.800 -0.105 0.000 2.673 304 G HA2 0.001 3.966 3.960 0.008 0.000 0.208 304 G HA3 0.001 3.966 3.960 0.008 0.000 0.208 304 G C 0.622 175.497 174.900 -0.041 0.000 1.128 304 G CA -0.203 44.862 45.100 -0.057 0.000 0.805 304 G HN 0.064 nan 8.290 nan 0.000 0.526 305 R N 0.341 120.815 120.500 -0.043 0.000 2.687 305 R HA 0.204 4.549 4.340 0.008 0.000 0.264 305 R C -2.218 174.072 176.300 -0.016 0.000 1.715 305 R CA -1.334 54.756 56.100 -0.018 0.000 1.633 305 R CB 1.926 32.227 30.300 0.002 0.000 1.353 305 R HN 0.048 nan 8.270 nan 0.000 0.653 306 P HA -0.273 nan 4.420 nan 0.000 0.216 306 P C 1.633 178.941 177.300 0.013 0.000 1.157 306 P CA 1.932 65.009 63.100 -0.037 0.000 0.880 306 P CB 0.384 32.063 31.700 -0.035 0.000 0.791 307 K N -0.387 120.031 120.400 0.030 0.000 2.097 307 K HA -0.100 4.225 4.320 0.008 0.000 0.205 307 K C 2.019 178.680 176.600 0.101 0.000 1.050 307 K CA 1.753 58.076 56.287 0.060 0.000 0.938 307 K CB -1.831 30.697 32.500 0.047 0.000 0.718 307 K HN 0.073 nan 8.250 nan 0.000 0.442 308 L N 1.496 122.777 121.223 0.097 0.000 2.083 308 L HA -0.114 4.231 4.340 0.008 0.000 0.209 308 L C 2.676 179.707 176.870 0.268 0.000 1.083 308 L CA 2.772 57.699 54.840 0.145 0.000 0.752 308 L CB -0.526 41.591 42.059 0.098 0.000 0.899 308 L HN 0.541 nan 8.230 nan 0.000 0.433 309 S N -0.939 114.900 115.700 0.232 0.000 2.402 309 S HA -0.167 4.308 4.470 0.008 0.000 0.229 309 S C 2.097 176.957 174.600 0.433 0.000 1.021 309 S CA 0.764 59.163 58.200 0.331 0.000 0.974 309 S CB -0.548 62.604 63.200 -0.080 0.000 0.800 309 S HN 0.547 nan 8.310 nan 0.000 0.484 310 R N 1.391 122.061 120.500 0.284 0.000 2.075 310 R HA 0.010 4.355 4.340 0.008 0.000 0.232 310 R C 2.925 179.432 176.300 0.344 0.000 1.126 310 R CA 1.601 57.871 56.100 0.284 0.000 0.963 310 R CB -0.646 29.756 30.300 0.169 0.000 0.858 310 R HN 0.645 nan 8.270 nan 0.000 0.435 311 K N 0.564 121.154 120.400 0.316 0.000 2.103 311 K HA -0.154 4.171 4.320 0.008 0.000 0.204 311 K C 1.519 178.370 176.600 0.419 0.000 1.052 311 K CA 1.254 57.723 56.287 0.303 0.000 0.945 311 K CB -1.072 31.568 32.500 0.233 0.000 0.722 311 K HN 0.287 nan 8.250 nan 0.000 0.443 312 W N 0.472 121.948 121.300 0.295 0.000 2.333 312 W HA -0.175 4.490 4.660 0.008 0.000 0.316 312 W C 2.023 178.733 176.519 0.318 0.000 1.215 312 W CA 1.279 58.822 57.345 0.329 0.000 1.278 312 W CB -0.949 28.759 29.460 0.412 0.000 1.154 312 W HN 0.486 nan 8.180 nan 0.000 0.486 313 Y N 1.253 121.763 120.300 0.351 0.000 2.128 313 Y HA -0.295 4.259 4.550 0.008 0.000 0.284 313 Y C 2.663 178.605 175.900 0.071 0.000 1.154 313 Y CA 3.064 61.225 58.100 0.102 0.000 1.149 313 Y CB -0.674 37.901 38.460 0.192 0.000 0.976 313 Y HN -0.112 nan 8.280 nan 0.000 0.505 314 R N -0.240 120.402 120.500 0.237 0.000 2.094 314 R HA -0.219 4.126 4.340 0.008 0.000 0.239 314 R C 2.060 178.366 176.300 0.011 0.000 1.137 314 R CA 2.078 58.243 56.100 0.108 0.000 0.943 314 R CB -0.546 29.858 30.300 0.173 0.000 0.850 314 R HN 0.342 nan 8.270 nan 0.000 0.433 315 I N 1.021 121.647 120.570 0.093 0.000 2.226 315 I HA -0.226 3.949 4.170 0.008 0.000 0.245 315 I C 2.373 178.465 176.117 -0.043 0.000 1.100 315 I CA 1.397 62.743 61.300 0.077 0.000 1.374 315 I CB -1.054 37.072 38.000 0.210 0.000 1.057 315 I HN 0.206 nan 8.210 nan 0.000 0.413 316 L N 1.059 122.221 121.223 -0.101 0.000 2.083 316 L HA -0.211 4.134 4.340 0.008 0.000 0.209 316 L C 2.512 179.201 176.870 -0.301 0.000 1.083 316 L CA 1.400 56.088 54.840 -0.254 0.000 0.752 316 L CB -0.551 41.290 42.059 -0.364 0.000 0.899 316 L HN 0.350 nan 8.230 nan 0.000 0.433 317 K N -0.482 119.712 120.400 -0.344 0.000 2.439 317 K HA -0.132 4.193 4.320 0.008 0.000 0.197 317 K C 1.588 178.059 176.600 -0.216 0.000 1.041 317 K CA 0.898 56.988 56.287 -0.328 0.000 0.970 317 K CB -0.015 32.242 32.500 -0.407 0.000 0.773 317 K HN 0.452 nan 8.250 nan 0.000 0.479 318 Q N 0.310 120.001 119.800 -0.182 0.000 2.387 318 Q HA 0.028 4.373 4.340 0.008 0.000 0.212 318 Q C 1.658 177.543 176.000 -0.193 0.000 0.925 318 Q CA 0.356 56.069 55.803 -0.149 0.000 0.901 318 Q CB 0.413 29.093 28.738 -0.097 0.000 1.020 318 Q HN 0.334 nan 8.270 nan 0.000 0.545 319 E N 0.339 120.398 120.200 -0.234 0.000 2.076 319 E HA -0.029 4.326 4.350 0.008 0.000 0.190 319 E C 0.394 176.639 176.600 -0.592 0.000 0.979 319 E CA 0.980 57.164 56.400 -0.358 0.000 0.807 319 E CB 0.264 29.743 29.700 -0.370 0.000 0.761 319 E HN 0.339 nan 8.360 nan 0.000 0.454 320 H N -0.285 118.578 119.070 -0.344 0.000 2.917 320 H HA 0.188 4.748 4.556 0.008 0.000 0.279 320 H C -1.919 173.234 175.328 -0.292 0.000 1.211 320 H CA -1.527 54.335 56.048 -0.311 0.000 1.534 320 H CB 1.843 31.381 29.762 -0.374 0.000 1.581 320 H HN -0.068 nan 8.280 nan 0.000 0.510 321 P HA -0.168 nan 4.420 nan 0.000 0.215 321 P C 1.144 178.345 177.300 -0.165 0.000 1.153 321 P CA 1.246 64.244 63.100 -0.169 0.000 0.853 321 P CB 0.577 32.197 31.700 -0.134 0.000 0.788 322 E N -0.210 119.910 120.200 -0.133 0.000 2.130 322 E HA -0.166 4.189 4.350 0.008 0.000 0.196 322 E C 1.999 178.482 176.600 -0.196 0.000 0.998 322 E CA 1.027 57.348 56.400 -0.132 0.000 0.806 322 E CB -1.284 28.357 29.700 -0.100 0.000 0.738 322 E HN 0.246 nan 8.360 nan 0.000 0.459 323 L N 0.212 121.263 121.223 -0.285 0.000 2.109 323 L HA -0.049 4.296 4.340 0.008 0.000 0.207 323 L C 2.435 179.057 176.870 -0.413 0.000 1.086 323 L CA 0.895 55.454 54.840 -0.469 0.000 0.760 323 L CB -0.453 41.191 42.059 -0.692 0.000 0.910 323 L HN 0.204 nan 8.230 nan 0.000 0.437 324 A N -0.293 122.302 122.820 -0.375 0.000 1.930 324 A HA -0.126 4.199 4.320 0.008 0.000 0.217 324 A C 2.286 179.772 177.584 -0.164 0.000 1.175 324 A CA 1.537 53.351 52.037 -0.372 0.000 0.627 324 A CB -0.683 17.975 19.000 -0.570 0.000 0.815 324 A HN 0.196 nan 8.150 nan 0.000 0.443 325 V N -0.311 119.517 119.914 -0.144 0.000 2.515 325 V HA -0.189 3.936 4.120 0.008 0.000 0.250 325 V C 2.437 178.497 176.094 -0.057 0.000 1.058 325 V CA 1.732 63.989 62.300 -0.070 0.000 1.064 325 V CB -0.697 31.086 31.823 -0.067 0.000 0.675 325 V HN 0.574 nan 8.190 nan 0.000 0.461 326 L N 1.070 122.243 121.223 -0.083 0.000 2.093 326 L HA -0.016 4.329 4.340 0.008 0.000 0.208 326 L C 2.467 179.320 176.870 -0.028 0.000 1.085 326 L CA 2.205 57.027 54.840 -0.030 0.000 0.755 326 L CB -1.024 41.023 42.059 -0.019 0.000 0.904 326 L HN 0.212 nan 8.230 nan 0.000 0.435 327 A N -0.677 122.060 122.820 -0.139 0.000 1.883 327 A HA -0.240 4.085 4.320 0.008 0.000 0.217 327 A C 2.023 179.496 177.584 -0.185 0.000 1.186 327 A CA 2.036 53.795 52.037 -0.464 0.000 0.624 327 A CB -0.846 17.541 19.000 -1.022 0.000 0.822 327 A HN 0.533 nan 8.150 nan 0.000 0.444 328 D N -0.690 119.674 120.400 -0.060 0.000 2.144 328 D HA -0.102 4.543 4.640 0.008 0.000 0.200 328 D C 2.278 178.601 176.300 0.038 0.000 0.978 328 D CA 1.476 55.489 54.000 0.022 0.000 0.833 328 D CB -0.398 40.430 40.800 0.046 0.000 0.961 328 D HN 0.432 nan 8.370 nan 0.000 0.470 329 S N 0.136 115.851 115.700 0.025 0.000 2.370 329 S HA -0.149 4.326 4.470 0.008 0.000 0.226 329 S C 2.164 176.801 174.600 0.061 0.000 1.033 329 S CA 1.216 59.438 58.200 0.037 0.000 1.011 329 S CB -0.297 62.920 63.200 0.029 0.000 0.852 329 S HN 0.047 nan 8.310 nan 0.000 0.457 330 V N 2.079 122.038 119.914 0.076 0.000 2.343 330 V HA -0.125 4.000 4.120 0.008 0.000 0.247 330 V C 2.315 178.503 176.094 0.157 0.000 1.051 330 V CA 2.180 64.554 62.300 0.123 0.000 1.036 330 V CB -0.752 31.170 31.823 0.166 0.000 0.654 330 V HN 0.484 nan 8.190 nan 0.000 0.451 331 D N -0.103 120.403 120.400 0.177 0.000 2.178 331 D HA -0.074 4.571 4.640 0.008 0.000 0.202 331 D C 2.117 178.480 176.300 0.105 0.000 0.974 331 D CA 0.989 55.092 54.000 0.172 0.000 0.841 331 D CB -0.113 40.805 40.800 0.197 0.000 0.953 331 D HN 0.341 nan 8.370 nan 0.000 0.478 332 L N 0.509 121.781 121.223 0.081 0.000 2.093 332 L HA -0.153 4.192 4.340 0.008 0.000 0.208 332 L C 2.472 179.375 176.870 0.054 0.000 1.085 332 L CA 0.945 55.819 54.840 0.058 0.000 0.755 332 L CB -0.273 41.813 42.059 0.045 0.000 0.904 332 L HN -0.022 nan 8.230 nan 0.000 0.435 333 Q N 0.300 120.135 119.800 0.060 0.000 2.124 333 Q HA -0.128 4.217 4.340 0.008 0.000 0.202 333 Q C 1.331 177.362 176.000 0.051 0.000 0.977 333 Q CA 1.321 57.154 55.803 0.050 0.000 0.850 333 Q CB -0.323 28.445 28.738 0.050 0.000 0.901 333 Q HN 0.667 nan 8.270 nan 0.000 0.429 334 E N 0.000 120.242 120.200 0.069 0.000 2.725 334 E HA 0.000 4.355 4.350 0.008 0.000 0.291 334 E CA 0.000 56.443 56.400 0.071 0.000 0.976 334 E CB 0.000 29.767 29.700 0.112 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440