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_B 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 VDLQES 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 0.000 175.343 175.328 0.025 0.000 0.993 0 H CA 0.000 56.057 56.048 0.016 0.000 1.023 0 H CB 0.000 29.769 29.762 0.012 0.000 1.292 3 H N 0.066 119.131 119.070 -0.009 0.000 2.387 3 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 3 H C 1.291 176.589 175.328 -0.050 0.000 1.090 3 H CA 2.087 58.119 56.048 -0.026 0.000 1.332 3 H CB 0.348 30.098 29.762 -0.020 0.000 1.386 3 H HN 0.657 nan 8.280 nan 0.000 0.516 4 K N 0.126 120.550 120.400 0.040 0.000 2.057 4 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 4 K C 2.388 178.842 176.600 -0.242 0.000 1.050 4 K CA 1.262 57.517 56.287 -0.053 0.000 0.935 4 K CB 0.156 32.677 32.500 0.036 0.000 0.715 4 K HN 0.080 nan 8.250 nan 0.000 0.439 5 S N 1.053 116.641 115.700 -0.187 0.000 2.382 5 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 5 S C 1.625 176.053 174.600 -0.287 0.000 1.027 5 S CA 1.332 59.348 58.200 -0.306 0.000 0.991 5 S CB -0.104 63.106 63.200 0.018 0.000 0.823 5 S HN 0.348 nan 8.310 nan 0.000 0.469 6 K N 1.153 121.421 120.400 -0.221 0.000 2.097 6 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 6 K C 2.228 178.670 176.600 -0.264 0.000 1.050 6 K CA 0.940 57.095 56.287 -0.220 0.000 0.938 6 K CB -0.120 32.252 32.500 -0.213 0.000 0.718 6 K HN 0.244 nan 8.250 nan 0.000 0.442 7 K N 1.052 121.261 120.400 -0.319 0.000 2.026 7 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 7 K C 2.157 178.617 176.600 -0.233 0.000 1.048 7 K CA 1.070 57.196 56.287 -0.267 0.000 0.929 7 K CB 0.154 32.509 32.500 -0.242 0.000 0.713 7 K HN -0.061 nan 8.250 nan 0.000 0.439 8 R N 0.635 120.952 120.500 -0.304 0.000 2.096 8 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 8 R C 2.304 178.464 176.300 -0.235 0.000 1.127 8 R CA 1.232 57.152 56.100 -0.301 0.000 0.968 8 R CB -0.602 29.372 30.300 -0.543 0.000 0.861 8 R HN 0.375 nan 8.270 nan 0.000 0.440 9 I N 0.404 120.827 120.570 -0.245 0.000 2.252 9 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 9 I C 2.576 178.553 176.117 -0.233 0.000 1.102 9 I CA 1.159 62.322 61.300 -0.227 0.000 1.385 9 I CB -0.240 37.646 38.000 -0.190 0.000 1.064 9 I HN 0.097 nan 8.210 nan 0.000 0.414 10 R N 0.730 121.107 120.500 -0.206 0.000 2.083 10 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 10 R C 2.176 178.395 176.300 -0.135 0.000 1.137 10 R CA 1.575 57.567 56.100 -0.181 0.000 0.951 10 R CB -0.389 29.819 30.300 -0.153 0.000 0.851 10 R HN 0.455 nan 8.270 nan 0.000 0.434 11 E N 0.434 120.562 120.200 -0.119 0.000 2.085 11 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 11 E C 2.052 178.613 176.600 -0.065 0.000 0.994 11 E CA 1.234 57.587 56.400 -0.078 0.000 0.801 11 E CB -0.116 29.539 29.700 -0.076 0.000 0.743 11 E HN 0.368 nan 8.360 nan 0.000 0.453 12 A N 1.651 124.415 122.820 -0.093 0.000 1.902 12 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 12 A C 1.938 179.497 177.584 -0.042 0.000 1.181 12 A CA 1.472 53.465 52.037 -0.073 0.000 0.623 12 A CB -0.292 18.646 19.000 -0.104 0.000 0.818 12 A HN 0.055 nan 8.150 nan 0.000 0.443 13 K N -0.910 119.433 120.400 -0.095 0.000 2.063 13 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 13 K C 2.278 178.985 176.600 0.178 0.000 1.048 13 K CA 1.588 57.878 56.287 0.006 0.000 0.928 13 K CB -0.178 32.129 32.500 -0.322 0.000 0.713 13 K HN 0.212 nan 8.250 nan 0.000 0.442 14 R N 0.675 121.224 120.500 0.081 0.000 2.096 14 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 14 R C 2.328 178.680 176.300 0.086 0.000 1.127 14 R CA 1.528 57.686 56.100 0.095 0.000 0.968 14 R CB -0.317 30.008 30.300 0.042 0.000 0.861 14 R HN 0.059 nan 8.270 nan 0.000 0.440 15 S N -0.471 115.266 115.700 0.061 0.000 2.377 15 S HA 0.039 4.508 4.470 -0.000 0.000 0.223 15 S C 1.876 176.517 174.600 0.069 0.000 1.030 15 S CA 0.866 59.098 58.200 0.055 0.000 0.970 15 S CB 0.003 63.224 63.200 0.035 0.000 0.830 15 S HN 0.474 nan 8.310 nan 0.000 0.473 16 A N 1.190 124.064 122.820 0.089 0.000 1.970 16 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 16 A C 1.137 178.785 177.584 0.107 0.000 1.170 16 A CA 0.836 52.933 52.037 0.100 0.000 0.645 16 A CB 0.078 19.148 19.000 0.116 0.000 0.816 16 A HN 0.185 nan 8.150 nan 0.000 0.447 17 R N -0.679 119.909 120.500 0.147 0.000 2.564 17 R HA 0.259 4.599 4.340 -0.000 0.000 0.282 17 R C -2.581 173.761 176.300 0.069 0.000 1.573 17 R CA -1.765 54.380 56.100 0.074 0.000 1.588 17 R CB 0.348 30.642 30.300 -0.009 0.000 1.154 17 R HN 0.223 nan 8.270 nan 0.000 0.606 18 P HA -0.158 nan 4.420 nan 0.000 0.222 18 P C 1.103 178.416 177.300 0.022 0.000 1.147 18 P CA 0.974 64.099 63.100 0.043 0.000 0.790 18 P CB 0.397 32.114 31.700 0.028 0.000 0.780 19 E N 0.089 120.284 120.200 -0.009 0.000 2.435 19 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 19 E C 0.245 176.819 176.600 -0.044 0.000 1.029 19 E CA 0.347 56.730 56.400 -0.027 0.000 0.865 19 E CB -0.525 29.150 29.700 -0.041 0.000 0.833 19 E HN 0.288 nan 8.360 nan 0.000 0.510 20 L N 1.874 123.061 121.223 -0.060 0.000 2.264 20 L HA 0.254 4.594 4.340 -0.000 0.000 0.289 20 L C 1.137 178.047 176.870 0.066 0.000 1.044 20 L CA -0.665 54.130 54.840 -0.075 0.000 0.807 20 L CB 1.371 43.232 42.059 -0.329 0.000 1.192 20 L HN -0.223 nan 8.230 nan 0.000 0.425 21 K N 1.475 121.914 120.400 0.064 0.000 2.202 21 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 21 K C 0.036 176.704 176.600 0.113 0.000 1.051 21 K CA 0.586 56.921 56.287 0.079 0.000 0.977 21 K CB 0.086 32.611 32.500 0.042 0.000 0.792 21 K HN 0.773 nan 8.250 nan 0.000 0.469 22 D N -2.325 118.159 120.400 0.140 0.000 2.652 22 D HA 0.094 4.734 4.640 -0.000 0.000 0.285 22 D C 0.619 177.042 176.300 0.205 0.000 1.173 22 D CA -0.620 53.460 54.000 0.133 0.000 0.981 22 D CB 0.617 41.460 40.800 0.072 0.000 1.440 22 D HN -0.216 nan 8.370 nan 0.000 0.485 23 S N -0.890 114.886 115.700 0.126 0.000 2.383 23 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 23 S C 1.697 176.391 174.600 0.156 0.000 1.030 23 S CA 1.066 59.336 58.200 0.118 0.000 1.002 23 S CB -0.491 62.727 63.200 0.031 0.000 0.829 23 S HN 0.445 nan 8.310 nan 0.000 0.467 24 L N 0.773 122.056 121.223 0.101 0.000 2.217 24 L HA -0.055 4.284 4.340 -0.000 0.000 0.211 24 L C 1.576 178.487 176.870 0.068 0.000 1.107 24 L CA 1.340 56.219 54.840 0.066 0.000 0.783 24 L CB -0.318 41.755 42.059 0.025 0.000 0.919 24 L HN 0.224 nan 8.230 nan 0.000 0.442 25 D N -1.044 119.414 120.400 0.096 0.000 2.264 25 D HA -0.186 4.453 4.640 -0.000 0.000 0.208 25 D C 1.533 177.848 176.300 0.025 0.000 0.966 25 D CA 1.097 55.115 54.000 0.031 0.000 0.864 25 D CB -0.077 40.727 40.800 0.007 0.000 0.933 25 D HN 0.394 nan 8.370 nan 0.000 0.499 26 W N 0.123 121.433 121.300 0.017 0.000 2.863 26 W HA 0.068 4.728 4.660 -0.000 0.000 0.258 26 W C 1.591 178.136 176.519 0.043 0.000 1.298 26 W CA 0.984 58.355 57.345 0.043 0.000 1.451 26 W CB 0.213 29.704 29.460 0.052 0.000 1.107 26 W HN -0.024 nan 8.180 nan 0.000 0.641 27 T N -3.883 110.786 114.554 0.192 0.000 3.170 27 T HA 0.196 4.546 4.350 -0.000 0.000 0.288 27 T C 1.463 176.171 174.700 0.013 0.000 0.992 27 T CA -0.461 61.705 62.100 0.109 0.000 0.909 27 T CB 0.032 68.949 68.868 0.083 0.000 1.133 27 T HN 0.039 nan 8.240 nan 0.000 0.530 28 R N 0.921 121.391 120.500 -0.049 0.000 2.103 28 R HA -0.173 4.166 4.340 -0.000 0.000 0.242 28 R C 1.516 177.648 176.300 -0.281 0.000 1.142 28 R CA 1.937 57.927 56.100 -0.183 0.000 0.960 28 R CB -0.340 29.788 30.300 -0.286 0.000 0.858 28 R HN 0.589 nan 8.270 nan 0.000 0.439 29 H N -0.666 118.262 119.070 -0.236 0.000 2.535 29 H HA 0.077 4.633 4.556 -0.000 0.000 0.273 29 H C 0.497 175.618 175.328 -0.345 0.000 0.983 29 H CA 0.646 56.441 56.048 -0.421 0.000 1.238 29 H CB 0.123 29.299 29.762 -0.977 0.000 1.412 29 H HN 0.288 nan 8.280 nan 0.000 0.562 30 N N -0.536 118.115 118.700 -0.083 0.000 2.735 30 N HA -0.249 4.490 4.740 -0.000 0.000 0.248 30 N C -0.212 175.388 175.510 0.149 0.000 1.083 30 N CA 0.246 53.324 53.050 0.046 0.000 0.703 30 N CB -1.686 36.833 38.487 0.053 0.000 1.005 30 N HN 0.354 nan 8.380 nan 0.000 0.550 31 Y N -0.832 119.582 120.300 0.190 0.000 2.333 31 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 31 Y C 2.089 178.096 175.900 0.180 0.000 1.144 31 Y CA 1.431 59.632 58.100 0.167 0.000 1.228 31 Y CB -0.798 37.700 38.460 0.063 0.000 0.985 31 Y HN 0.532 nan 8.280 nan 0.000 0.542 32 Y N 0.965 121.390 120.300 0.210 0.000 2.241 32 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 32 Y C 1.811 177.781 175.900 0.117 0.000 1.166 32 Y CA 2.076 60.256 58.100 0.133 0.000 1.203 32 Y CB -0.040 38.471 38.460 0.085 0.000 0.977 32 Y HN 0.213 nan 8.280 nan 0.000 0.529 33 E N -1.632 118.693 120.200 0.208 0.000 2.340 33 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 33 E C 2.024 178.678 176.600 0.091 0.000 0.961 33 E CA 0.749 57.212 56.400 0.105 0.000 0.905 33 E CB 0.208 30.006 29.700 0.165 0.000 0.884 33 E HN 0.477 nan 8.360 nan 0.000 0.491 34 S N -0.170 115.633 115.700 0.172 0.000 2.497 34 S HA 0.092 4.562 4.470 -0.000 0.000 0.218 34 S C 0.364 175.073 174.600 0.181 0.000 1.023 34 S CA -0.498 57.803 58.200 0.169 0.000 0.913 34 S CB 0.018 63.341 63.200 0.205 0.000 0.800 34 S HN 0.100 nan 8.310 nan 0.000 0.505 35 F N 3.211 123.205 119.950 0.074 0.000 2.405 35 F HA 0.599 5.126 4.527 -0.001 0.000 0.355 35 F C 0.343 176.108 175.800 -0.059 0.000 1.121 35 F CA -0.777 57.224 58.000 0.001 0.000 1.112 35 F CB 1.512 40.475 39.000 -0.061 0.000 1.126 35 F HN 0.111 nan 8.300 nan 0.000 0.481 36 S N 6.107 121.545 115.700 -0.436 0.000 2.528 36 S HA 0.322 4.791 4.470 -0.000 0.000 0.277 36 S C 0.336 174.798 174.600 -0.230 0.000 1.297 36 S CA -0.476 57.552 58.200 -0.288 0.000 1.052 36 S CB 0.319 63.343 63.200 -0.293 0.000 0.917 36 S HN 0.795 nan 8.310 nan 0.000 0.492 37 L N 3.981 125.145 121.223 -0.099 0.000 3.014 37 L HA 0.293 4.633 4.340 -0.000 0.000 0.263 37 L C 0.852 177.656 176.870 -0.111 0.000 1.207 37 L CA -0.303 54.494 54.840 -0.072 0.000 1.017 37 L CB 0.391 42.433 42.059 -0.028 0.000 1.360 37 L HN 0.608 nan 8.230 nan 0.000 0.560 38 S N 1.418 117.043 115.700 -0.125 0.000 2.515 38 S HA 0.133 4.603 4.470 -0.000 0.000 0.285 38 S C -1.226 173.298 174.600 -0.127 0.000 1.265 38 S CA -0.947 57.181 58.200 -0.120 0.000 1.079 38 S CB 0.863 63.999 63.200 -0.107 0.000 0.877 38 S HN 0.047 nan 8.310 nan 0.000 0.493 39 P HA 0.053 nan 4.420 nan 0.000 0.221 39 P C 1.144 178.383 177.300 -0.101 0.000 1.150 39 P CA 0.910 63.921 63.100 -0.148 0.000 0.800 39 P CB 0.025 31.570 31.700 -0.258 0.000 0.787 40 A N 0.061 122.826 122.820 -0.092 0.000 2.067 40 A HA 0.081 4.400 4.320 -0.000 0.000 0.219 40 A C 2.100 179.655 177.584 -0.050 0.000 1.158 40 A CA 1.478 53.478 52.037 -0.061 0.000 0.661 40 A CB -1.195 17.771 19.000 -0.056 0.000 0.801 40 A HN 0.205 nan 8.150 nan 0.000 0.452 41 A N -0.658 122.124 122.820 -0.063 0.000 2.251 41 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 41 A C 0.518 178.076 177.584 -0.044 0.000 1.187 41 A CA 0.069 52.074 52.037 -0.053 0.000 0.823 41 A CB -0.206 18.751 19.000 -0.073 0.000 0.846 41 A HN 0.196 nan 8.150 nan 0.000 0.486 42 V N 1.444 121.330 119.914 -0.048 0.000 2.432 42 V HA 0.470 4.589 4.120 -0.000 0.000 0.271 42 V C 0.794 176.892 176.094 0.006 0.000 1.046 42 V CA -0.462 61.816 62.300 -0.036 0.000 0.945 42 V CB 0.524 32.316 31.823 -0.051 0.000 0.992 42 V HN 0.467 nan 8.190 nan 0.000 0.471 43 A N 4.380 127.224 122.820 0.040 0.000 2.425 43 A HA 0.448 4.767 4.320 -0.000 0.000 0.249 43 A C 0.031 177.651 177.584 0.059 0.000 1.084 43 A CA -0.111 51.962 52.037 0.059 0.000 0.781 43 A CB 0.225 19.283 19.000 0.096 0.000 1.019 43 A HN 0.849 nan 8.150 nan 0.000 0.490 44 D N 1.300 121.726 120.400 0.044 0.000 2.863 44 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 44 D C -0.905 175.411 176.300 0.026 0.000 1.211 44 D CA -0.421 53.599 54.000 0.034 0.000 0.888 44 D CB 1.161 41.973 40.800 0.020 0.000 1.483 44 D HN 0.525 nan 8.370 nan 0.000 0.533 45 N N 2.751 121.464 118.700 0.023 0.000 2.377 45 N HA 0.111 4.851 4.740 -0.000 0.000 0.259 45 N C -0.970 174.542 175.510 0.003 0.000 1.332 45 N CA -0.414 52.648 53.050 0.020 0.000 0.877 45 N CB 0.554 39.063 38.487 0.036 0.000 1.299 45 N HN 0.121 nan 8.380 nan 0.000 0.501 46 V N -0.118 119.783 119.914 -0.021 0.000 2.732 46 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 46 V C -0.024 176.043 176.094 -0.045 0.000 1.053 46 V CA -0.845 61.426 62.300 -0.049 0.000 0.957 46 V CB 1.873 33.635 31.823 -0.101 0.000 1.018 46 V HN 0.373 nan 8.190 nan 0.000 0.452 47 E N 4.541 124.716 120.200 -0.042 0.000 2.373 47 E HA 0.290 4.640 4.350 -0.000 0.000 0.267 47 E C -0.485 176.069 176.600 -0.076 0.000 1.032 47 E CA -0.294 56.089 56.400 -0.029 0.000 0.889 47 E CB 0.644 30.357 29.700 0.022 0.000 0.984 47 E HN 0.600 nan 8.360 nan 0.000 0.425 48 R N 1.753 122.219 120.500 -0.057 0.000 2.562 48 R HA 0.651 4.991 4.340 -0.000 0.000 0.298 48 R C -1.200 175.062 176.300 -0.063 0.000 0.961 48 R CA -0.664 55.389 56.100 -0.078 0.000 0.881 48 R CB 2.108 32.374 30.300 -0.057 0.000 1.159 48 R HN 0.499 nan 8.270 nan 0.000 0.450 49 A N 1.581 124.344 122.820 -0.096 0.000 2.414 49 A HA 0.299 4.619 4.320 -0.000 0.000 0.306 49 A C -1.400 176.154 177.584 -0.050 0.000 1.054 49 A CA -0.735 51.270 52.037 -0.054 0.000 0.724 49 A CB 1.654 20.617 19.000 -0.062 0.000 1.267 49 A HN 0.628 nan 8.150 nan 0.000 0.418 50 D N 2.290 122.682 120.400 -0.013 0.000 2.339 50 D HA 0.473 5.113 4.640 -0.000 0.000 0.241 50 D C 1.193 177.500 176.300 0.011 0.000 1.183 50 D CA 0.516 54.510 54.000 -0.011 0.000 0.859 50 D CB 1.369 42.167 40.800 -0.003 0.000 1.067 50 D HN 0.538 nan 8.370 nan 0.000 0.484 51 A N 4.283 127.108 122.820 0.009 0.000 2.024 51 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 51 A C 2.158 179.785 177.584 0.071 0.000 1.164 51 A CA 0.884 52.972 52.037 0.086 0.000 0.643 51 A CB -0.429 18.631 19.000 0.101 0.000 0.806 51 A HN 0.728 nan 8.150 nan 0.000 0.451 52 L N -1.352 119.881 121.223 0.017 0.000 2.465 52 L HA -0.120 4.219 4.340 -0.000 0.000 0.224 52 L C 1.913 178.788 176.870 0.009 0.000 1.145 52 L CA 0.884 55.723 54.840 -0.002 0.000 0.834 52 L CB -0.222 41.827 42.059 -0.017 0.000 0.944 52 L HN 0.491 nan 8.230 nan 0.000 0.451 53 Q N -0.539 119.279 119.800 0.030 0.000 2.159 53 Q HA 0.246 4.586 4.340 -0.000 0.000 0.217 53 Q C -0.606 175.429 176.000 0.058 0.000 0.818 53 Q CA -0.201 55.621 55.803 0.032 0.000 1.008 53 Q CB 1.233 29.985 28.738 0.024 0.000 1.148 53 Q HN 0.184 nan 8.270 nan 0.000 0.491 54 L N 1.563 122.846 121.223 0.099 0.000 2.325 54 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 54 L C -0.029 176.956 176.870 0.193 0.000 1.004 54 L CA -0.412 54.519 54.840 0.152 0.000 0.823 54 L CB 1.610 43.776 42.059 0.179 0.000 1.236 54 L HN 0.034 nan 8.230 nan 0.000 0.415 55 S N 3.235 119.018 115.700 0.138 0.000 2.624 55 S HA 0.276 4.745 4.470 -0.000 0.000 0.263 55 S C 1.248 175.967 174.600 0.198 0.000 1.287 55 S CA -0.358 57.903 58.200 0.101 0.000 0.990 55 S CB 1.303 64.531 63.200 0.047 0.000 0.950 55 S HN 0.461 nan 8.310 nan 0.000 0.561 56 V N 1.974 121.945 119.914 0.094 0.000 2.343 56 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 56 V C 3.308 179.506 176.094 0.174 0.000 1.051 56 V CA 2.618 65.007 62.300 0.148 0.000 1.036 56 V CB -2.025 29.784 31.823 -0.023 0.000 0.654 56 V HN 1.029 nan 8.190 nan 0.000 0.451 57 E N 0.067 120.323 120.200 0.093 0.000 2.077 57 E HA -0.319 4.031 4.350 -0.000 0.000 0.193 57 E C 1.943 178.583 176.600 0.066 0.000 0.989 57 E CA 1.669 58.109 56.400 0.067 0.000 0.800 57 E CB -0.633 29.087 29.700 0.032 0.000 0.746 57 E HN 0.827 nan 8.360 nan 0.000 0.452 58 E N -1.091 119.158 120.200 0.082 0.000 2.106 58 E HA -0.038 4.311 4.350 -0.000 0.000 0.192 58 E C 1.958 178.592 176.600 0.057 0.000 0.984 58 E CA 1.009 57.440 56.400 0.052 0.000 0.806 58 E CB -0.279 29.459 29.700 0.064 0.000 0.750 58 E HN 0.595 nan 8.360 nan 0.000 0.458 59 F N 1.379 121.335 119.950 0.011 0.000 2.126 59 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 59 F C 2.079 177.853 175.800 -0.043 0.000 1.096 59 F CA 1.156 59.139 58.000 -0.028 0.000 1.255 59 F CB -0.188 38.691 39.000 -0.202 0.000 0.997 59 F HN -0.204 nan 8.300 nan 0.000 0.479 60 V N 0.512 120.421 119.914 -0.008 0.000 2.343 60 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 60 V C 2.403 178.413 176.094 -0.139 0.000 1.051 60 V CA 2.271 64.516 62.300 -0.092 0.000 1.036 60 V CB -0.773 31.077 31.823 0.045 0.000 0.654 60 V HN 0.473 nan 8.190 nan 0.000 0.451 61 E N 0.203 120.334 120.200 -0.114 0.000 2.072 61 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 61 E C 2.404 178.871 176.600 -0.222 0.000 0.985 61 E CA 1.246 57.571 56.400 -0.124 0.000 0.801 61 E CB 0.026 29.673 29.700 -0.088 0.000 0.750 61 E HN 0.552 nan 8.360 nan 0.000 0.452 62 R N -1.580 118.685 120.500 -0.392 0.000 2.140 62 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 62 R C 1.274 177.073 176.300 -0.835 0.000 1.059 62 R CA 1.006 56.694 56.100 -0.687 0.000 1.000 62 R CB 0.222 29.909 30.300 -1.022 0.000 0.910 62 R HN 0.274 nan 8.270 nan 0.000 0.455 63 Y N -1.112 118.992 120.300 -0.326 0.000 2.784 63 Y HA 0.224 4.773 4.550 -0.000 0.000 0.267 63 Y C 2.008 177.713 175.900 -0.326 0.000 1.117 63 Y CA -0.398 57.487 58.100 -0.359 0.000 1.231 63 Y CB -0.161 37.970 38.460 -0.548 0.000 1.441 63 Y HN -0.126 nan 8.280 nan 0.000 0.469 64 E N 1.179 121.091 120.200 -0.479 0.000 2.046 64 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 64 E C 2.252 178.813 176.600 -0.066 0.000 0.982 64 E CA 0.929 57.184 56.400 -0.243 0.000 0.800 64 E CB 0.070 29.620 29.700 -0.249 0.000 0.756 64 E HN 0.249 nan 8.360 nan 0.000 0.449 65 R N 0.170 120.648 120.500 -0.036 0.000 2.081 65 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 65 R C -0.883 175.530 176.300 0.189 0.000 1.131 65 R CA 1.381 57.529 56.100 0.079 0.000 0.960 65 R CB -0.558 29.776 30.300 0.057 0.000 0.856 65 R HN 0.190 nan 8.270 nan 0.000 0.436 66 P HA 0.049 nan 4.420 nan 0.000 0.255 66 P C -0.983 176.544 177.300 0.378 0.000 1.301 66 P CA 0.035 63.266 63.100 0.218 0.000 0.817 66 P CB -0.008 31.759 31.700 0.111 0.000 1.259 67 Y N -1.092 119.339 120.300 0.219 0.000 3.168 67 Y HA -0.263 4.287 4.550 -0.000 0.000 0.207 67 Y C 0.593 176.679 175.900 0.311 0.000 1.280 67 Y CA 0.583 58.865 58.100 0.304 0.000 1.235 67 Y CB -2.100 36.556 38.460 0.327 0.000 1.370 67 Y HN 0.086 nan 8.280 nan 0.000 0.537 68 K N 1.593 122.167 120.400 0.291 0.000 2.307 68 K HA 0.470 4.790 4.320 -0.000 0.000 0.263 68 K C -2.744 173.864 176.600 0.013 0.000 0.973 68 K CA -2.028 54.356 56.287 0.161 0.000 0.846 68 K CB 1.354 33.985 32.500 0.219 0.000 1.100 68 K HN -0.161 nan 8.250 nan 0.000 0.438 69 P HA 0.042 nan 4.420 nan 0.000 0.271 69 P C -1.258 175.933 177.300 -0.182 0.000 1.218 69 P CA -0.534 62.315 63.100 -0.418 0.000 0.780 69 P CB 1.132 32.392 31.700 -0.733 0.000 0.901 70 V N 2.695 122.530 119.914 -0.131 0.000 3.147 70 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 70 V C -1.340 174.645 176.094 -0.180 0.000 1.302 70 V CA -0.864 61.307 62.300 -0.215 0.000 1.015 70 V CB 2.670 34.183 31.823 -0.517 0.000 1.086 70 V HN 0.129 nan 8.190 nan 0.000 0.437 71 V N 6.159 125.954 119.914 -0.198 0.000 2.370 71 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 71 V C -0.084 175.924 176.094 -0.144 0.000 1.029 71 V CA -0.438 61.766 62.300 -0.161 0.000 0.870 71 V CB 1.324 33.052 31.823 -0.158 0.000 0.984 71 V HN 0.655 nan 8.190 nan 0.000 0.451 72 L N 6.180 127.336 121.223 -0.110 0.000 2.289 72 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 72 L C -0.297 176.519 176.870 -0.089 0.000 1.049 72 L CA -0.285 54.485 54.840 -0.116 0.000 0.804 72 L CB 1.124 43.108 42.059 -0.124 0.000 1.195 72 L HN 0.420 nan 8.230 nan 0.000 0.428 73 L N 3.697 124.871 121.223 -0.082 0.000 2.360 73 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 73 L C 0.492 177.316 176.870 -0.076 0.000 1.057 73 L CA -0.754 54.041 54.840 -0.074 0.000 0.803 73 L CB 0.721 42.745 42.059 -0.058 0.000 1.207 73 L HN 0.685 nan 8.230 nan 0.000 0.445 74 N N 0.952 119.595 118.700 -0.096 0.000 2.725 74 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 74 N C 0.364 175.795 175.510 -0.132 0.000 1.103 74 N CA 1.023 54.007 53.050 -0.109 0.000 0.707 74 N CB -0.758 37.686 38.487 -0.072 0.000 1.043 74 N HN 0.826 nan 8.380 nan 0.000 0.553 75 A N -0.448 122.271 122.820 -0.167 0.000 2.379 75 A HA 0.097 4.417 4.320 -0.000 0.000 0.236 75 A C 1.276 178.618 177.584 -0.402 0.000 1.272 75 A CA 0.092 52.020 52.037 -0.181 0.000 0.886 75 A CB 0.277 19.225 19.000 -0.087 0.000 0.962 75 A HN 0.365 nan 8.150 nan 0.000 0.504 76 Q N 0.025 119.473 119.800 -0.586 0.000 2.186 76 Q HA 0.147 4.486 4.340 -0.000 0.000 0.241 76 Q C -0.669 174.893 176.000 -0.731 0.000 0.849 76 Q CA -0.327 54.752 55.803 -1.206 0.000 1.053 76 Q CB 0.493 28.511 28.738 -1.200 0.000 1.146 76 Q HN 0.469 nan 8.270 nan 0.000 0.475 77 E N 0.441 120.435 120.200 -0.343 0.000 2.480 77 E HA 0.111 4.461 4.350 -0.000 0.000 0.258 77 E C 1.032 177.646 176.600 0.023 0.000 0.984 77 E CA 1.432 57.756 56.400 -0.127 0.000 0.930 77 E CB 0.231 29.885 29.700 -0.077 0.000 0.936 77 E HN 0.463 nan 8.360 nan 0.000 0.466 78 G N 3.221 112.052 108.800 0.051 0.000 2.184 78 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 78 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 78 G C -0.443 174.593 174.900 0.226 0.000 0.975 78 G CA 0.070 45.242 45.100 0.119 0.000 0.642 78 G HN 0.417 nan 8.290 nan 0.000 0.536 79 W N 1.822 123.098 121.300 -0.039 0.000 2.303 79 W HA 0.510 5.169 4.660 -0.000 0.000 0.318 79 W C 1.643 178.107 176.519 -0.092 0.000 1.362 79 W CA -0.318 56.991 57.345 -0.060 0.000 1.234 79 W CB 0.566 29.982 29.460 -0.072 0.000 1.248 79 W HN 0.395 nan 8.180 nan 0.000 0.546 80 S N 1.669 117.412 115.700 0.071 0.000 2.515 80 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 80 S C 1.864 176.413 174.600 -0.085 0.000 0.987 80 S CA 0.578 58.782 58.200 0.006 0.000 0.936 80 S CB -0.243 62.961 63.200 0.007 0.000 0.766 80 S HN 0.492 nan 8.310 nan 0.000 0.528 81 A N 1.795 124.467 122.820 -0.247 0.000 1.978 81 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 81 A C 2.279 179.732 177.584 -0.219 0.000 1.170 81 A CA 1.840 53.483 52.037 -0.657 0.000 0.636 81 A CB -0.993 17.271 19.000 -1.227 0.000 0.810 81 A HN 0.676 nan 8.150 nan 0.000 0.448 82 Q N 0.158 119.931 119.800 -0.044 0.000 2.135 82 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 82 Q C 1.676 177.707 176.000 0.051 0.000 0.981 82 Q CA 2.411 58.228 55.803 0.025 0.000 0.856 82 Q CB -0.274 28.478 28.738 0.024 0.000 0.902 82 Q HN 0.758 nan 8.270 nan 0.000 0.425 83 E N -0.699 119.528 120.200 0.044 0.000 2.216 83 E HA 0.009 4.358 4.350 -0.000 0.000 0.192 83 E C 1.736 178.402 176.600 0.111 0.000 0.973 83 E CA 0.529 56.970 56.400 0.069 0.000 0.851 83 E CB 0.228 29.960 29.700 0.054 0.000 0.804 83 E HN 0.311 nan 8.360 nan 0.000 0.477 84 K N -0.063 120.410 120.400 0.122 0.000 2.323 84 K HA 0.011 4.330 4.320 -0.000 0.000 0.197 84 K C -0.020 176.849 176.600 0.449 0.000 1.043 84 K CA 0.216 56.641 56.287 0.230 0.000 0.997 84 K CB 0.332 32.963 32.500 0.219 0.000 0.807 84 K HN 0.052 nan 8.250 nan 0.000 0.497 85 W N 3.287 124.679 121.300 0.155 0.000 2.085 85 W HA 0.160 4.820 4.660 -0.001 0.000 0.392 85 W C 0.296 176.892 176.519 0.128 0.000 0.862 85 W CA -0.671 56.774 57.345 0.167 0.000 1.542 85 W CB -0.731 28.850 29.460 0.202 0.000 1.672 85 W HN -0.064 nan 8.180 nan 0.000 0.309 86 T N -1.958 112.772 114.554 0.293 0.000 2.906 86 T HA 0.472 4.821 4.350 -0.000 0.000 0.295 86 T C 0.944 175.732 174.700 0.146 0.000 1.075 86 T CA -0.829 61.383 62.100 0.187 0.000 1.005 86 T CB 1.497 70.452 68.868 0.145 0.000 1.136 86 T HN 0.096 nan 8.240 nan 0.000 0.498 87 L N 0.364 121.652 121.223 0.108 0.000 2.083 87 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 87 L C 2.884 179.802 176.870 0.080 0.000 1.083 87 L CA 1.755 56.646 54.840 0.085 0.000 0.752 87 L CB -0.492 41.606 42.059 0.064 0.000 0.899 87 L HN 0.890 nan 8.230 nan 0.000 0.433 88 E N 0.442 120.688 120.200 0.077 0.000 2.072 88 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 88 E C 2.381 179.026 176.600 0.074 0.000 0.985 88 E CA 0.864 57.303 56.400 0.065 0.000 0.801 88 E CB 0.158 29.892 29.700 0.057 0.000 0.750 88 E HN 0.371 nan 8.360 nan 0.000 0.452 89 R N 0.029 120.588 120.500 0.098 0.000 2.092 89 R HA -0.056 4.283 4.340 -0.000 0.000 0.231 89 R C 2.569 178.947 176.300 0.130 0.000 1.119 89 R CA 0.912 57.078 56.100 0.110 0.000 0.970 89 R CB -0.175 30.212 30.300 0.144 0.000 0.864 89 R HN 0.263 nan 8.270 nan 0.000 0.440 90 L N 0.623 121.942 121.223 0.160 0.000 2.093 90 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 90 L C 2.587 179.556 176.870 0.165 0.000 1.085 90 L CA 1.198 56.162 54.840 0.207 0.000 0.755 90 L CB -0.332 41.807 42.059 0.132 0.000 0.904 90 L HN 0.127 nan 8.230 nan 0.000 0.435 91 K N 0.402 120.860 120.400 0.097 0.000 2.147 91 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 91 K C 2.321 178.948 176.600 0.045 0.000 1.049 91 K CA 1.191 57.517 56.287 0.066 0.000 0.936 91 K CB 0.071 32.598 32.500 0.045 0.000 0.722 91 K HN 0.118 nan 8.250 nan 0.000 0.446 92 R N 0.789 121.310 120.500 0.034 0.000 2.057 92 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 92 R C 2.278 178.552 176.300 -0.043 0.000 1.136 92 R CA 1.734 57.835 56.100 0.001 0.000 0.952 92 R CB -0.088 30.214 30.300 0.003 0.000 0.848 92 R HN 0.026 nan 8.270 nan 0.000 0.430 93 K N -0.854 119.493 120.400 -0.089 0.000 2.103 93 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 93 K C 0.454 176.795 176.600 -0.432 0.000 1.052 93 K CA 1.273 57.379 56.287 -0.303 0.000 0.945 93 K CB 0.168 32.399 32.500 -0.448 0.000 0.722 93 K HN 0.255 nan 8.250 nan 0.000 0.443 94 Y N 0.020 120.341 120.300 0.035 0.000 2.696 94 Y HA 0.274 4.824 4.550 -0.000 0.000 0.260 94 Y C 1.453 177.392 175.900 0.065 0.000 1.165 94 Y CA -0.594 57.550 58.100 0.072 0.000 1.189 94 Y CB 0.242 38.775 38.460 0.121 0.000 1.180 94 Y HN -0.001 nan 8.280 nan 0.000 0.538 95 R N 1.254 121.811 120.500 0.095 0.000 2.162 95 R HA -0.257 4.083 4.340 -0.000 0.000 0.245 95 R C 0.768 177.081 176.300 0.022 0.000 1.129 95 R CA 2.429 58.551 56.100 0.036 0.000 0.940 95 R CB -0.107 30.187 30.300 -0.010 0.000 0.875 95 R HN 0.292 nan 8.270 nan 0.000 0.437 96 N N 0.311 119.029 118.700 0.029 0.000 2.235 96 N HA 0.012 4.752 4.740 -0.000 0.000 0.209 96 N C -0.541 174.997 175.510 0.047 0.000 1.122 96 N CA 0.145 53.201 53.050 0.010 0.000 0.845 96 N CB 0.791 39.272 38.487 -0.010 0.000 1.004 96 N HN 0.251 nan 8.380 nan 0.000 0.499 97 Q N 0.899 120.771 119.800 0.119 0.000 2.259 97 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 97 Q C -0.154 175.914 176.000 0.114 0.000 0.914 97 Q CA 0.226 56.081 55.803 0.086 0.000 0.904 97 Q CB 1.373 30.184 28.738 0.121 0.000 1.213 97 Q HN -0.018 nan 8.270 nan 0.000 0.428 98 K N 2.008 122.372 120.400 -0.061 0.000 2.172 98 K HA 0.473 4.793 4.320 -0.000 0.000 0.276 98 K C -0.816 175.656 176.600 -0.214 0.000 1.013 98 K CA -0.191 56.081 56.287 -0.025 0.000 0.913 98 K CB 0.887 33.352 32.500 -0.058 0.000 1.055 98 K HN 0.413 nan 8.250 nan 0.000 0.461 99 F N 1.207 121.091 119.950 -0.110 0.000 2.546 99 F HA 0.305 4.832 4.527 -0.000 0.000 0.320 99 F C 0.397 176.081 175.800 -0.193 0.000 1.076 99 F CA -1.069 56.841 58.000 -0.151 0.000 0.928 99 F CB 1.762 40.667 39.000 -0.158 0.000 1.189 99 F HN 0.285 nan 8.300 nan 0.000 0.465 100 K N 1.730 122.078 120.400 -0.087 0.000 2.368 100 K HA 0.282 4.601 4.320 -0.000 0.000 0.282 100 K C 0.011 176.368 176.600 -0.405 0.000 1.035 100 K CA -0.188 55.947 56.287 -0.253 0.000 0.973 100 K CB 0.449 32.750 32.500 -0.333 0.000 0.957 100 K HN 0.939 nan 8.250 nan 0.000 0.474 101 C N 1.553 120.640 119.300 -0.355 0.000 3.359 101 C HA 0.657 5.117 4.460 -0.000 0.000 0.258 101 C C 0.382 175.286 174.990 -0.143 0.000 1.840 101 C CA -0.114 58.726 59.018 -0.296 0.000 1.746 101 C CB -0.830 26.808 27.740 -0.170 0.000 3.306 101 C HN 0.874 nan 8.230 nan 0.000 0.485 102 G N 0.146 108.827 108.800 -0.199 0.000 2.320 102 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 102 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 102 G C -2.375 172.534 174.900 0.015 0.000 1.344 102 G CA -0.516 44.601 45.100 0.029 0.000 0.851 102 G HN 0.265 nan 8.290 nan 0.000 0.567 103 E N 0.067 120.309 120.200 0.069 0.000 2.292 103 E HA 0.418 4.767 4.350 -0.000 0.000 0.272 103 E C -1.049 175.576 176.600 0.043 0.000 0.881 103 E CA -0.884 55.546 56.400 0.051 0.000 0.754 103 E CB 2.422 32.158 29.700 0.061 0.000 1.201 103 E HN 0.688 nan 8.360 nan 0.000 0.425 104 D N 1.255 121.682 120.400 0.044 0.000 2.451 104 D HA -0.023 4.616 4.640 -0.000 0.000 0.259 104 D C 0.779 177.086 176.300 0.012 0.000 1.201 104 D CA -0.379 53.646 54.000 0.042 0.000 1.028 104 D CB 0.506 41.349 40.800 0.072 0.000 1.095 104 D HN 0.375 nan 8.370 nan 0.000 0.539 105 N N -0.479 118.229 118.700 0.013 0.000 2.192 105 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 105 N C 0.499 175.987 175.510 -0.037 0.000 1.013 105 N CA 1.521 54.568 53.050 -0.006 0.000 0.863 105 N CB -0.191 38.299 38.487 0.005 0.000 0.990 105 N HN 0.363 nan 8.380 nan 0.000 0.430 106 D N -1.809 118.558 120.400 -0.055 0.000 2.354 106 D HA 0.223 4.863 4.640 -0.000 0.000 0.209 106 D C 1.194 177.312 176.300 -0.302 0.000 1.015 106 D CA 0.991 54.904 54.000 -0.146 0.000 0.867 106 D CB 0.068 40.803 40.800 -0.109 0.000 0.933 106 D HN 0.410 nan 8.370 nan 0.000 0.520 107 G N -0.528 108.129 108.800 -0.238 0.000 2.192 107 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.193 107 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.193 107 G C -0.073 174.693 174.900 -0.224 0.000 0.999 107 G CA -0.579 44.378 45.100 -0.237 0.000 0.659 107 G HN 0.310 nan 8.290 nan 0.000 0.503 108 Y N 1.695 121.993 120.300 -0.002 0.000 2.307 108 Y HA 0.561 5.110 4.550 -0.000 0.000 0.324 108 Y C 1.319 177.207 175.900 -0.020 0.000 1.238 108 Y CA -0.250 57.843 58.100 -0.012 0.000 1.280 108 Y CB 1.117 39.569 38.460 -0.015 0.000 1.248 108 Y HN 0.101 nan 8.280 nan 0.000 0.508 109 S N 1.238 117.024 115.700 0.144 0.000 2.562 109 S HA 0.231 4.700 4.470 -0.000 0.000 0.281 109 S C -0.454 174.152 174.600 0.011 0.000 1.333 109 S CA -0.757 57.460 58.200 0.029 0.000 1.052 109 S CB 0.547 63.732 63.200 -0.025 0.000 0.884 109 S HN 0.345 nan 8.310 nan 0.000 0.506 110 V N 4.176 124.074 119.914 -0.027 0.000 2.427 110 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 110 V C 0.210 176.263 176.094 -0.069 0.000 1.034 110 V CA -0.430 61.851 62.300 -0.031 0.000 0.893 110 V CB 1.125 32.940 31.823 -0.013 0.000 0.982 110 V HN 0.794 nan 8.190 nan 0.000 0.452 116 Y N 0.850 121.203 120.300 0.088 0.000 2.314 116 Y HA 0.046 4.596 4.550 -0.000 0.000 0.293 116 Y C 2.391 178.358 175.900 0.112 0.000 1.129 116 Y CA 0.987 59.133 58.100 0.078 0.000 1.201 116 Y CB -0.659 37.834 38.460 0.056 0.000 0.999 116 Y HN 0.240 nan 8.280 nan 0.000 0.541 117 Y N 0.286 120.688 120.300 0.170 0.000 2.242 117 Y HA -0.192 4.358 4.550 -0.001 0.000 0.291 117 Y C 2.124 178.120 175.900 0.160 0.000 1.137 117 Y CA 1.195 59.384 58.100 0.149 0.000 1.181 117 Y CB -0.506 38.002 38.460 0.080 0.000 0.989 117 Y HN 0.048 nan 8.280 nan 0.000 0.527 118 I N -0.020 120.608 120.570 0.095 0.000 2.252 118 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 118 I C 2.165 178.267 176.117 -0.025 0.000 1.102 118 I CA 1.643 62.949 61.300 0.009 0.000 1.385 118 I CB -0.396 37.635 38.000 0.052 0.000 1.064 118 I HN 0.280 nan 8.210 nan 0.000 0.414 119 E N 0.048 120.270 120.200 0.036 0.000 2.085 119 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 119 E C 0.864 177.471 176.600 0.012 0.000 0.994 119 E CA 0.869 57.292 56.400 0.038 0.000 0.801 119 E CB -0.256 29.503 29.700 0.098 0.000 0.743 119 E HN 0.394 nan 8.360 nan 0.000 0.453 123 S N -0.590 115.014 115.700 -0.160 0.000 2.604 123 S HA 0.126 4.595 4.470 -0.000 0.000 0.235 123 S C 0.714 175.195 174.600 -0.198 0.000 1.043 123 S CA -0.079 58.036 58.200 -0.141 0.000 0.997 123 S CB 0.993 64.133 63.200 -0.099 0.000 0.956 123 S HN 0.030 nan 8.310 nan 0.000 0.535 124 T N 1.824 116.191 114.554 -0.312 0.000 2.904 124 T HA 0.437 4.787 4.350 -0.000 0.000 0.290 124 T C 0.408 174.977 174.700 -0.219 0.000 1.018 124 T CA -0.384 61.518 62.100 -0.330 0.000 1.075 124 T CB 0.663 69.135 68.868 -0.660 0.000 0.986 124 T HN 0.368 nan 8.240 nan 0.000 0.523 125 R N 1.877 122.263 120.500 -0.190 0.000 2.600 125 R HA 0.185 4.525 4.340 -0.000 0.000 0.392 125 R C -0.581 175.731 176.300 0.021 0.000 1.032 125 R CA -0.572 55.409 56.100 -0.198 0.000 1.139 125 R CB 0.471 30.463 30.300 -0.513 0.000 1.400 125 R HN 0.577 nan 8.270 nan 0.000 0.566 126 D N 1.489 121.939 120.400 0.084 0.000 2.449 126 D HA -0.065 4.574 4.640 -0.000 0.000 0.236 126 D C 0.810 177.268 176.300 0.263 0.000 1.149 126 D CA 0.551 54.695 54.000 0.240 0.000 0.878 126 D CB 0.816 41.844 40.800 0.380 0.000 1.198 126 D HN -0.025 nan 8.370 nan 0.000 0.446 127 D N -0.222 120.348 120.400 0.284 0.000 2.097 127 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 127 D C 0.558 177.015 176.300 0.262 0.000 0.989 127 D CA 1.217 55.395 54.000 0.297 0.000 0.827 127 D CB 0.178 41.136 40.800 0.263 0.000 0.966 127 D HN 0.153 nan 8.370 nan 0.000 0.456 128 S N 0.411 116.254 115.700 0.238 0.000 2.524 128 S HA 0.391 4.860 4.470 -0.000 0.000 0.227 128 S C -2.748 172.037 174.600 0.308 0.000 1.304 128 S CA -1.404 56.910 58.200 0.190 0.000 1.185 128 S CB 0.981 64.246 63.200 0.108 0.000 1.104 128 S HN -0.246 nan 8.310 nan 0.000 0.475 129 P HA 0.202 nan 4.420 nan 0.000 0.272 129 P C -0.373 177.253 177.300 0.544 0.000 1.230 129 P CA -0.470 62.918 63.100 0.480 0.000 0.788 129 P CB 0.431 32.327 31.700 0.326 0.000 0.949 130 L N 2.215 123.800 121.223 0.603 0.000 2.514 130 L HA 0.079 4.418 4.340 -0.000 0.000 0.280 130 L C 0.233 177.461 176.870 0.596 0.000 1.223 130 L CA 0.278 55.392 54.840 0.456 0.000 0.864 130 L CB -0.533 41.646 42.059 0.201 0.000 1.118 130 L HN 0.497 nan 8.230 nan 0.000 0.494 131 Y N 1.064 121.565 120.300 0.335 0.000 2.512 131 Y HA 0.632 5.182 4.550 -0.000 0.000 0.348 131 Y C -0.446 175.550 175.900 0.160 0.000 0.990 131 Y CA -1.426 56.844 58.100 0.283 0.000 1.033 131 Y CB 0.852 39.425 38.460 0.188 0.000 1.259 131 Y HN 0.259 nan 8.280 nan 0.000 0.461 132 I N 4.744 125.309 120.570 -0.009 0.000 2.533 132 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 132 I C -0.888 175.317 176.117 0.146 0.000 1.109 132 I CA 0.061 61.262 61.300 -0.166 0.000 1.412 132 I CB 0.070 37.824 38.000 -0.411 0.000 1.396 132 I HN 0.696 nan 8.210 nan 0.000 0.543 133 F N 3.316 123.225 119.950 -0.069 0.000 3.050 133 F HA 0.449 4.976 4.527 -0.000 0.000 0.382 133 F C -0.962 174.969 175.800 0.218 0.000 1.246 133 F CA -1.122 56.912 58.000 0.058 0.000 1.217 133 F CB 0.178 39.158 39.000 -0.034 0.000 1.795 133 F HN 0.247 nan 8.300 nan 0.000 0.622 134 D N 1.661 122.205 120.400 0.240 0.000 2.233 134 D HA 0.381 5.021 4.640 -0.000 0.000 0.240 134 D C 0.813 177.281 176.300 0.279 0.000 1.074 134 D CA -0.122 53.993 54.000 0.191 0.000 0.838 134 D CB 1.772 42.708 40.800 0.227 0.000 1.124 134 D HN 0.476 nan 8.370 nan 0.000 0.475 135 S N 0.901 116.656 115.700 0.092 0.000 2.502 135 S HA -0.031 4.439 4.470 -0.000 0.000 0.215 135 S C 1.395 175.868 174.600 -0.212 0.000 1.009 135 S CA 0.168 58.249 58.200 -0.198 0.000 0.908 135 S CB 0.103 62.997 63.200 -0.510 0.000 0.801 135 S HN 0.332 nan 8.310 nan 0.000 0.505 136 S N 0.940 116.593 115.700 -0.077 0.000 2.597 136 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 136 S C 1.461 176.040 174.600 -0.035 0.000 0.955 136 S CA -0.321 57.828 58.200 -0.084 0.000 0.933 136 S CB -1.068 62.152 63.200 0.033 0.000 0.788 136 S HN 0.693 nan 8.310 nan 0.000 0.488 137 Y N 1.141 121.387 120.300 -0.089 0.000 2.256 137 Y HA 0.176 4.725 4.550 -0.001 0.000 0.288 137 Y C 2.085 177.957 175.900 -0.045 0.000 1.155 137 Y CA 0.812 58.855 58.100 -0.094 0.000 1.203 137 Y CB -1.350 37.025 38.460 -0.141 0.000 0.980 137 Y HN 0.233 nan 8.280 nan 0.000 0.530 138 G N -0.207 108.288 108.800 -0.508 0.000 2.679 138 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.212 138 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.212 138 G C 0.845 175.626 174.900 -0.199 0.000 1.137 138 G CA 0.535 45.443 45.100 -0.319 0.000 0.787 138 G HN 0.444 nan 8.290 nan 0.000 0.534 139 E N -0.573 119.497 120.200 -0.217 0.000 2.538 139 E HA 0.251 4.601 4.350 -0.000 0.000 0.207 139 E C -0.474 175.815 176.600 -0.518 0.000 1.002 139 E CA -0.152 56.053 56.400 -0.326 0.000 0.952 139 E CB 0.485 29.958 29.700 -0.379 0.000 1.031 139 E HN 0.582 nan 8.360 nan 0.000 0.476 140 H N -1.772 117.248 119.070 -0.084 0.000 2.768 140 H HA 0.230 4.786 4.556 -0.000 0.000 0.371 140 H C -1.854 173.449 175.328 -0.042 0.000 1.151 140 H CA -2.101 53.906 56.048 -0.069 0.000 1.165 140 H CB 1.714 31.419 29.762 -0.094 0.000 1.722 140 H HN -0.175 nan 8.280 nan 0.000 0.543 141 P HA -0.237 nan 4.420 nan 0.000 0.214 141 P C 1.012 178.347 177.300 0.059 0.000 1.169 141 P CA 1.616 64.745 63.100 0.048 0.000 0.908 141 P CB 0.417 32.140 31.700 0.038 0.000 0.791 142 K N -1.032 119.408 120.400 0.067 0.000 2.166 142 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 142 K C 2.172 178.882 176.600 0.183 0.000 1.052 142 K CA 0.786 57.131 56.287 0.096 0.000 0.969 142 K CB -0.467 32.079 32.500 0.077 0.000 0.761 142 K HN 0.107 nan 8.250 nan 0.000 0.459 143 R N 1.074 121.643 120.500 0.116 0.000 2.189 143 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 143 R C 2.241 178.618 176.300 0.128 0.000 1.092 143 R CA 0.656 56.797 56.100 0.069 0.000 0.989 143 R CB -0.104 30.103 30.300 -0.155 0.000 0.876 143 R HN 0.120 nan 8.270 nan 0.000 0.457 144 R N 1.568 122.146 120.500 0.129 0.000 2.285 144 R HA -0.105 4.234 4.340 -0.000 0.000 0.213 144 R C 1.137 177.526 176.300 0.148 0.000 1.068 144 R CA 1.180 57.354 56.100 0.123 0.000 1.004 144 R CB 0.083 30.414 30.300 0.052 0.000 0.873 144 R HN 0.094 nan 8.270 nan 0.000 0.467 145 K N 0.420 120.929 120.400 0.181 0.000 2.280 145 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 145 K C 1.833 178.579 176.600 0.243 0.000 1.047 145 K CA 0.916 57.321 56.287 0.196 0.000 0.942 145 K CB -0.054 32.573 32.500 0.211 0.000 0.739 145 K HN 0.241 nan 8.250 nan 0.000 0.457 146 L N 0.715 122.083 121.223 0.242 0.000 2.191 146 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 146 L C 1.968 179.062 176.870 0.374 0.000 1.103 146 L CA 0.832 55.835 54.840 0.272 0.000 0.769 146 L CB -0.395 41.629 42.059 -0.058 0.000 0.908 146 L HN 0.188 nan 8.230 nan 0.000 0.438 147 L N -0.512 120.870 121.223 0.264 0.000 2.265 147 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 147 L C 2.312 179.128 176.870 -0.089 0.000 1.117 147 L CA 0.630 55.510 54.840 0.067 0.000 0.782 147 L CB -0.406 41.665 42.059 0.020 0.000 0.914 147 L HN 0.272 nan 8.230 nan 0.000 0.441 148 E N -0.200 120.015 120.200 0.025 0.000 2.418 148 E HA -0.120 4.229 4.350 -0.000 0.000 0.197 148 E C 0.953 177.530 176.600 -0.039 0.000 1.026 148 E CA 0.665 57.055 56.400 -0.016 0.000 0.862 148 E CB -0.070 29.652 29.700 0.036 0.000 0.799 148 E HN 0.512 nan 8.360 nan 0.000 0.518 149 D N -0.515 119.896 120.400 0.018 0.000 2.349 149 D HA 0.040 4.680 4.640 -0.000 0.000 0.214 149 D C 0.406 176.553 176.300 -0.255 0.000 1.063 149 D CA 0.163 54.127 54.000 -0.061 0.000 0.847 149 D CB 0.287 41.086 40.800 -0.002 0.000 0.933 149 D HN 0.238 nan 8.370 nan 0.000 0.513 150 Y N -1.187 118.804 120.300 -0.516 0.000 2.689 150 Y HA 0.605 5.155 4.550 -0.000 0.000 0.333 150 Y C -1.233 174.216 175.900 -0.751 0.000 1.190 150 Y CA -1.505 55.883 58.100 -1.187 0.000 1.063 150 Y CB 1.404 38.959 38.460 -1.507 0.000 1.294 150 Y HN -0.373 nan 8.280 nan 0.000 0.466 151 K N 1.398 121.356 120.400 -0.735 0.000 2.501 151 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 151 K C -1.807 174.867 176.600 0.123 0.000 0.934 151 K CA -0.894 55.261 56.287 -0.220 0.000 0.797 151 K CB 2.537 34.998 32.500 -0.065 0.000 1.270 151 K HN 0.742 nan 8.250 nan 0.000 0.431 152 V N 4.867 124.871 119.914 0.150 0.000 2.540 152 V HA 0.069 4.189 4.120 -0.000 0.000 0.297 152 V C -1.980 174.111 176.094 -0.004 0.000 1.024 152 V CA -0.890 61.512 62.300 0.169 0.000 1.105 152 V CB 0.234 32.212 31.823 0.259 0.000 0.938 152 V HN 0.755 nan 8.190 nan 0.000 0.482 153 P HA 0.101 nan 4.420 nan 0.000 0.269 153 P C 0.741 177.815 177.300 -0.377 0.000 1.215 153 P CA -0.416 62.558 63.100 -0.210 0.000 0.780 153 P CB 0.425 32.010 31.700 -0.192 0.000 0.898 154 K N 1.389 121.450 120.400 -0.565 0.000 2.280 154 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 154 K C 1.108 177.236 176.600 -0.786 0.000 1.047 154 K CA 1.715 57.623 56.287 -0.633 0.000 0.942 154 K CB -0.720 31.377 32.500 -0.673 0.000 0.739 154 K HN 0.284 nan 8.250 nan 0.000 0.457 155 F N 0.331 119.779 119.950 -0.837 0.000 2.502 155 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 155 F C 0.895 176.033 175.800 -1.104 0.000 1.111 155 F CA 0.464 57.742 58.000 -1.203 0.000 1.445 155 F CB -0.106 37.622 39.000 -2.119 0.000 1.081 155 F HN -0.071 nan 8.300 nan 0.000 0.558 156 F N -1.113 118.653 119.950 -0.307 0.000 2.764 156 F HA 0.148 4.674 4.527 -0.001 0.000 0.310 156 F C 1.760 177.441 175.800 -0.197 0.000 1.124 156 F CA -0.175 57.585 58.000 -0.401 0.000 1.252 156 F CB -0.577 38.102 39.000 -0.535 0.000 1.010 156 F HN -0.154 nan 8.300 nan 0.000 0.518 157 T N -4.024 110.507 114.554 -0.039 0.000 3.055 157 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 157 T C 1.368 176.101 174.700 0.055 0.000 1.111 157 T CA 0.838 62.950 62.100 0.019 0.000 1.118 157 T CB -0.158 68.691 68.868 -0.032 0.000 0.909 157 T HN 0.011 nan 8.240 nan 0.000 0.501 158 D N 1.775 122.210 120.400 0.058 0.000 2.126 158 D HA -0.126 4.514 4.640 -0.000 0.000 0.190 158 D C 0.951 177.337 176.300 0.145 0.000 1.001 158 D CA 1.742 55.795 54.000 0.089 0.000 0.841 158 D CB -0.870 39.996 40.800 0.109 0.000 0.949 158 D HN 0.488 nan 8.370 nan 0.000 0.446 159 D N -1.016 119.508 120.400 0.207 0.000 2.802 159 D HA -0.200 4.440 4.640 -0.000 0.000 0.229 159 D C 0.998 177.411 176.300 0.189 0.000 1.203 159 D CA 0.069 54.204 54.000 0.224 0.000 0.712 159 D CB -0.957 39.929 40.800 0.143 0.000 0.973 159 D HN 0.213 nan 8.370 nan 0.000 0.407 160 L N -0.246 121.154 121.223 0.294 0.000 2.191 160 L HA -0.121 4.218 4.340 -0.000 0.000 0.212 160 L C 2.233 179.365 176.870 0.437 0.000 1.103 160 L CA 0.730 55.806 54.840 0.394 0.000 0.769 160 L CB -0.372 41.914 42.059 0.378 0.000 0.908 160 L HN 0.281 nan 8.230 nan 0.000 0.438 161 F N 0.887 120.957 119.950 0.199 0.000 2.546 161 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 161 F C 2.646 178.320 175.800 -0.209 0.000 1.120 161 F CA 0.746 58.653 58.000 -0.154 0.000 1.456 161 F CB -0.193 38.645 39.000 -0.270 0.000 1.088 161 F HN 0.295 nan 8.300 nan 0.000 0.572 162 Q N -0.288 119.464 119.800 -0.080 0.000 2.297 162 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 162 Q C 0.863 176.723 176.000 -0.233 0.000 0.981 162 Q CA 1.712 57.354 55.803 -0.268 0.000 0.876 162 Q CB -0.774 27.708 28.738 -0.427 0.000 0.921 162 Q HN 0.474 nan 8.270 nan 0.000 0.446 163 Y N -0.014 120.414 120.300 0.213 0.000 2.490 163 Y HA 0.339 4.889 4.550 -0.001 0.000 0.281 163 Y C 2.098 178.191 175.900 0.321 0.000 1.174 163 Y CA 0.257 58.524 58.100 0.278 0.000 1.295 163 Y CB 0.042 38.712 38.460 0.349 0.000 1.062 163 Y HN 0.302 nan 8.280 nan 0.000 0.522 164 A N -0.191 122.768 122.820 0.231 0.000 2.081 164 A HA 0.516 4.835 4.320 -0.000 0.000 0.214 164 A C 1.335 178.983 177.584 0.106 0.000 1.158 164 A CA 0.864 52.985 52.037 0.141 0.000 0.724 164 A CB -0.385 18.562 19.000 -0.090 0.000 0.826 164 A HN 0.405 nan 8.150 nan 0.000 0.463 165 G N -0.983 107.852 108.800 0.058 0.000 2.697 165 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.684 165 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.684 165 G C -0.043 174.846 174.900 -0.018 0.000 1.274 165 G CA -0.003 45.115 45.100 0.030 0.000 0.806 165 G HN 0.107 nan 8.290 nan 0.000 0.644 166 E N 0.144 120.330 120.200 -0.023 0.000 2.085 166 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 166 E C 2.150 178.733 176.600 -0.028 0.000 0.994 166 E CA 1.391 57.771 56.400 -0.032 0.000 0.801 166 E CB -0.004 29.680 29.700 -0.028 0.000 0.743 166 E HN 0.388 nan 8.360 nan 0.000 0.453 167 K N 0.324 120.712 120.400 -0.021 0.000 2.186 167 K HA 0.013 4.332 4.320 -0.000 0.000 0.202 167 K C 2.030 178.616 176.600 -0.023 0.000 1.052 167 K CA 0.594 56.869 56.287 -0.021 0.000 0.965 167 K CB -0.006 32.486 32.500 -0.014 0.000 0.746 167 K HN 0.069 nan 8.250 nan 0.000 0.457 168 R N 1.122 121.611 120.500 -0.018 0.000 2.127 168 R HA 0.006 4.346 4.340 -0.000 0.000 0.217 168 R C 0.928 177.189 176.300 -0.064 0.000 1.074 168 R CA 0.203 56.291 56.100 -0.021 0.000 0.991 168 R CB -0.030 30.277 30.300 0.011 0.000 0.895 168 R HN 0.197 nan 8.270 nan 0.000 0.450 169 R N 2.363 122.808 120.500 -0.093 0.000 2.594 169 R HA 0.212 4.552 4.340 -0.000 0.000 0.272 169 R C -2.482 173.711 176.300 -0.180 0.000 1.074 169 R CA -1.643 54.345 56.100 -0.186 0.000 1.105 169 R CB -0.319 29.858 30.300 -0.205 0.000 1.008 169 R HN -0.217 nan 8.270 nan 0.000 0.472 170 P HA 0.159 nan 4.420 nan 0.000 0.269 170 P C -2.410 174.850 177.300 -0.067 0.000 1.215 170 P CA -1.183 61.809 63.100 -0.180 0.000 0.780 170 P CB -0.114 31.425 31.700 -0.268 0.000 0.898 171 P HA -0.033 nan 4.420 nan 0.000 0.265 171 P C -0.423 176.750 177.300 -0.212 0.000 1.187 171 P CA 0.606 63.615 63.100 -0.152 0.000 0.766 171 P CB -0.049 31.562 31.700 -0.148 0.000 0.820 172 Y N 0.838 120.756 120.300 -0.636 0.000 2.673 172 Y HA 0.302 4.852 4.550 -0.001 0.000 0.289 172 Y C -0.064 175.537 175.900 -0.498 0.000 0.975 172 Y CA -0.577 57.258 58.100 -0.443 0.000 1.163 172 Y CB 0.305 38.681 38.460 -0.140 0.000 1.425 172 Y HN 0.226 nan 8.280 nan 0.000 0.588 173 R N 0.201 119.945 120.500 -1.260 0.000 2.628 173 R HA 0.525 4.865 4.340 -0.000 0.000 0.288 173 R C -1.712 174.299 176.300 -0.482 0.000 0.980 173 R CA -0.681 55.028 56.100 -0.652 0.000 0.891 173 R CB 1.668 31.643 30.300 -0.542 0.000 1.188 173 R HN 0.210 nan 8.270 nan 0.000 0.450 174 W N 3.684 125.036 121.300 0.087 0.000 2.957 174 W HA 0.308 4.968 4.660 -0.000 0.000 0.336 174 W C -1.267 175.312 176.519 0.099 0.000 1.087 174 W CA -1.323 56.117 57.345 0.159 0.000 1.235 174 W CB 1.966 31.496 29.460 0.116 0.000 1.399 174 W HN 0.503 nan 8.180 nan 0.000 0.480 175 F N 4.030 124.005 119.950 0.042 0.000 2.424 175 F HA 0.485 5.012 4.527 -0.000 0.000 0.356 175 F C -0.386 175.384 175.800 -0.051 0.000 1.110 175 F CA 0.035 57.908 58.000 -0.211 0.000 1.161 175 F CB 0.475 39.128 39.000 -0.577 0.000 1.115 175 F HN -0.015 nan 8.300 nan 0.000 0.507 179 P HA 0.514 nan 4.420 nan 0.000 0.287 179 P C -2.867 174.438 177.300 0.009 0.000 1.296 179 P CA -1.826 61.291 63.100 0.028 0.000 0.811 179 P CB 0.888 32.581 31.700 -0.012 0.000 1.211 180 P HA 0.072 nan 4.420 nan 0.000 0.266 180 P C 0.303 177.598 177.300 -0.009 0.000 1.195 180 P CA 0.559 63.651 63.100 -0.013 0.000 0.768 180 P CB -0.033 31.662 31.700 -0.009 0.000 0.838 181 R N -1.354 119.117 120.500 -0.048 0.000 3.426 181 R HA -0.121 4.218 4.340 -0.000 0.000 0.478 181 R C 0.498 176.760 176.300 -0.064 0.000 0.673 181 R CA 1.230 57.286 56.100 -0.074 0.000 1.455 181 R CB -2.401 27.890 30.300 -0.014 0.000 2.122 181 R HN 0.716 nan 8.270 nan 0.000 0.418 182 S N 0.071 115.744 115.700 -0.045 0.000 2.614 182 S HA 0.736 5.206 4.470 -0.000 0.000 0.265 182 S C 0.599 175.053 174.600 -0.244 0.000 1.303 182 S CA 0.234 58.392 58.200 -0.069 0.000 1.000 182 S CB 2.189 65.390 63.200 0.002 0.000 0.935 182 S HN 0.656 nan 8.310 nan 0.000 0.551 183 G N -0.150 108.420 108.800 -0.383 0.000 2.317 183 G HA2 0.458 4.417 3.960 -0.000 0.000 0.293 183 G HA3 0.458 4.417 3.960 -0.000 0.000 0.293 183 G C -1.497 173.177 174.900 -0.376 0.000 1.287 183 G CA -0.638 44.190 45.100 -0.454 0.000 0.850 183 G HN 0.889 nan 8.290 nan 0.000 0.515 184 T N 0.506 114.881 114.554 -0.297 0.000 2.812 184 T HA 0.652 5.001 4.350 -0.000 0.000 0.282 184 T C 0.812 175.419 174.700 -0.155 0.000 0.990 184 T CA 0.294 62.267 62.100 -0.212 0.000 0.960 184 T CB 1.353 70.070 68.868 -0.252 0.000 0.948 184 T HN 1.214 nan 8.240 nan 0.000 0.438 185 G N 1.785 110.515 108.800 -0.117 0.000 2.732 185 G HA2 0.379 4.339 3.960 -0.000 0.000 0.244 185 G HA3 0.379 4.339 3.960 -0.000 0.000 0.244 185 G C 0.059 174.914 174.900 -0.076 0.000 1.226 185 G CA -0.618 44.424 45.100 -0.096 0.000 0.860 185 G HN 0.852 nan 8.290 nan 0.000 0.583 186 I N 1.888 122.366 120.570 -0.155 0.000 2.618 186 I HA 0.254 4.423 4.170 -0.000 0.000 0.284 186 I C 0.372 176.584 176.117 0.158 0.000 1.146 186 I CA -0.066 61.151 61.300 -0.138 0.000 1.425 186 I CB 0.152 37.929 38.000 -0.371 0.000 1.383 186 I HN 0.800 nan 8.210 nan 0.000 0.562 187 H N 6.281 125.351 119.070 -0.000 0.000 2.967 187 H HA 0.447 5.003 4.556 -0.000 0.000 0.318 187 H C -1.776 173.427 175.328 -0.209 0.000 1.375 187 H CA -1.035 54.992 56.048 -0.034 0.000 1.132 187 H CB 0.882 30.542 29.762 -0.170 0.000 1.848 187 H HN 0.415 nan 8.280 nan 0.000 0.524 188 I N 1.697 122.078 120.570 -0.315 0.000 2.474 188 I HA 0.138 4.307 4.170 -0.000 0.000 0.294 188 I C -0.378 175.730 176.117 -0.014 0.000 1.005 188 I CA -0.788 60.335 61.300 -0.294 0.000 1.113 188 I CB 1.684 39.346 38.000 -0.563 0.000 1.289 188 I HN 0.404 nan 8.210 nan 0.000 0.436 189 D N 7.086 127.554 120.400 0.114 0.000 2.399 189 D HA 0.181 4.821 4.640 -0.000 0.000 0.241 189 D C -2.162 174.191 176.300 0.089 0.000 1.133 189 D CA -0.720 53.373 54.000 0.155 0.000 0.890 189 D CB 0.418 41.320 40.800 0.171 0.000 1.201 189 D HN 0.203 nan 8.370 nan 0.000 0.432 190 P HA 0.216 nan 4.420 nan 0.000 0.274 190 P C 0.349 177.711 177.300 0.103 0.000 1.231 190 P CA -0.444 62.700 63.100 0.072 0.000 0.790 190 P CB 0.521 32.260 31.700 0.064 0.000 0.951 191 L N 0.243 121.525 121.223 0.098 0.000 4.001 191 L HA -0.306 4.034 4.340 -0.000 0.000 0.413 191 L C 1.189 178.173 176.870 0.189 0.000 1.185 191 L CA 0.658 55.586 54.840 0.148 0.000 0.963 191 L CB -2.532 39.642 42.059 0.191 0.000 1.976 191 L HN 0.898 nan 8.230 nan 0.000 0.939 192 G N -0.967 107.921 108.800 0.147 0.000 2.168 192 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 192 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 192 G C 0.443 175.455 174.900 0.186 0.000 0.977 192 G CA 0.905 46.104 45.100 0.165 0.000 0.659 192 G HN 0.823 nan 8.290 nan 0.000 0.533 193 T N -1.160 113.501 114.554 0.177 0.000 2.860 193 T HA 0.631 4.980 4.350 -0.000 0.000 0.299 193 T C 0.659 175.356 174.700 -0.005 0.000 1.045 193 T CA 0.484 62.660 62.100 0.127 0.000 1.071 193 T CB 1.786 70.762 68.868 0.179 0.000 0.985 193 T HN 0.451 nan 8.240 nan 0.000 0.537 194 S N 0.302 115.853 115.700 -0.247 0.000 2.745 194 S HA 0.822 5.292 4.470 -0.000 0.000 0.292 194 S C -0.159 174.189 174.600 -0.421 0.000 1.133 194 S CA -0.658 57.319 58.200 -0.371 0.000 0.998 194 S CB 1.261 64.199 63.200 -0.437 0.000 1.087 194 S HN 1.220 nan 8.310 nan 0.000 0.551 195 A N 1.145 123.879 122.820 -0.144 0.000 2.556 195 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 195 A C -1.743 176.019 177.584 0.297 0.000 1.091 195 A CA -0.939 51.156 52.037 0.098 0.000 0.704 195 A CB 1.258 20.287 19.000 0.048 0.000 1.300 195 A HN 0.855 nan 8.150 nan 0.000 0.406 196 W N 1.728 123.120 121.300 0.153 0.000 2.736 196 W HA 0.706 5.366 4.660 -0.001 0.000 0.335 196 W C -1.458 175.145 176.519 0.141 0.000 1.059 196 W CA -0.901 56.459 57.345 0.025 0.000 1.226 196 W CB 1.454 30.717 29.460 -0.328 0.000 1.416 196 W HN 0.661 nan 8.180 nan 0.000 0.505 197 N N 2.224 121.150 118.700 0.378 0.000 2.540 197 N HA 0.431 5.171 4.740 -0.000 0.000 0.275 197 N C -1.587 174.154 175.510 0.386 0.000 1.053 197 N CA -0.131 53.111 53.050 0.320 0.000 0.876 197 N CB 1.775 40.488 38.487 0.377 0.000 1.284 197 N HN 0.580 nan 8.380 nan 0.000 0.518 198 A N 3.799 126.895 122.820 0.461 0.000 2.260 198 A HA 0.434 4.754 4.320 -0.000 0.000 0.312 198 A C -0.452 177.310 177.584 0.298 0.000 1.321 198 A CA -0.617 51.663 52.037 0.405 0.000 0.928 198 A CB 0.197 19.569 19.000 0.621 0.000 1.158 198 A HN 0.635 nan 8.150 nan 0.000 0.542 199 L N 4.447 125.786 121.223 0.193 0.000 2.265 199 L HA 0.426 4.766 4.340 -0.000 0.000 0.288 199 L C 0.560 177.501 176.870 0.119 0.000 1.058 199 L CA 0.414 55.343 54.840 0.149 0.000 0.809 199 L CB 1.389 43.514 42.059 0.109 0.000 1.179 199 L HN 0.442 nan 8.230 nan 0.000 0.429 200 V N 3.053 123.069 119.914 0.170 0.000 2.690 200 V HA 0.209 4.329 4.120 -0.000 0.000 0.240 200 V C 0.430 176.590 176.094 0.109 0.000 1.078 200 V CA 0.529 62.932 62.300 0.170 0.000 1.102 200 V CB -0.135 31.889 31.823 0.334 0.000 0.800 200 V HN 0.745 nan 8.190 nan 0.000 0.479 201 Q N -0.345 119.519 119.800 0.106 0.000 2.375 201 Q HA 0.608 4.948 4.340 -0.000 0.000 0.271 201 Q C 0.115 176.112 176.000 -0.004 0.000 1.074 201 Q CA 0.454 56.287 55.803 0.050 0.000 0.808 201 Q CB 2.210 31.003 28.738 0.093 0.000 1.327 201 Q HN 0.506 nan 8.270 nan 0.000 0.441 202 G N 1.307 110.066 108.800 -0.068 0.000 2.660 202 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.247 202 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.247 202 G C -1.384 173.351 174.900 -0.275 0.000 1.328 202 G CA -0.758 44.299 45.100 -0.072 0.000 0.884 202 G HN 0.698 nan 8.290 nan 0.000 0.531 203 H N 0.092 119.171 119.070 0.014 0.000 2.717 203 H HA 0.729 5.285 4.556 -0.000 0.000 0.366 203 H C 0.061 175.392 175.328 0.005 0.000 1.132 203 H CA -0.600 55.458 56.048 0.017 0.000 1.180 203 H CB 1.911 31.674 29.762 0.002 0.000 1.678 203 H HN 0.577 nan 8.280 nan 0.000 0.537 204 K N 1.564 122.053 120.400 0.147 0.000 2.375 204 K HA 0.482 4.802 4.320 -0.000 0.000 0.249 204 K C -0.629 176.049 176.600 0.130 0.000 0.942 204 K CA -1.013 55.322 56.287 0.080 0.000 0.806 204 K CB 2.979 35.532 32.500 0.087 0.000 1.227 204 K HN 0.441 nan 8.250 nan 0.000 0.430 205 R N 2.261 122.756 120.500 -0.009 0.000 2.445 205 R HA 0.359 4.699 4.340 -0.000 0.000 0.308 205 R C -1.560 174.789 176.300 0.082 0.000 0.961 205 R CA -0.504 55.604 56.100 0.014 0.000 0.862 205 R CB 0.762 30.920 30.300 -0.236 0.000 1.144 205 R HN 0.498 nan 8.270 nan 0.000 0.447 206 W N 3.429 124.764 121.300 0.058 0.000 2.761 206 W HA 0.520 5.179 4.660 -0.001 0.000 0.340 206 W C -0.788 175.829 176.519 0.163 0.000 1.072 206 W CA -0.380 57.036 57.345 0.119 0.000 1.215 206 W CB 1.707 31.194 29.460 0.044 0.000 1.420 206 W HN 0.401 nan 8.180 nan 0.000 0.519 207 C N 2.761 122.264 119.300 0.339 0.000 2.507 207 C HA 0.821 5.280 4.460 -0.000 0.000 0.319 207 C C -0.605 174.457 174.990 0.121 0.000 1.208 207 C CA -0.673 58.449 59.018 0.172 0.000 1.619 207 C CB 0.331 28.165 27.740 0.157 0.000 2.230 207 C HN 0.432 nan 8.230 nan 0.000 0.492 208 L N 2.640 123.875 121.223 0.021 0.000 2.401 208 L HA 0.768 5.108 4.340 -0.000 0.000 0.266 208 L C -0.806 176.121 176.870 0.096 0.000 0.991 208 L CA -0.047 54.913 54.840 0.200 0.000 0.818 208 L CB 1.087 43.290 42.059 0.239 0.000 1.321 208 L HN 0.508 nan 8.230 nan 0.000 0.413 209 F N 1.543 121.834 119.950 0.569 0.000 2.588 209 F HA 0.659 5.185 4.527 -0.001 0.000 0.310 209 F C -2.247 173.636 175.800 0.138 0.000 1.082 209 F CA -1.910 56.334 58.000 0.407 0.000 0.929 209 F CB 2.038 41.201 39.000 0.272 0.000 1.254 209 F HN 0.242 nan 8.300 nan 0.000 0.455 210 P HA 0.040 nan 4.420 nan 0.000 0.274 210 P C 0.513 177.711 177.300 -0.170 0.000 1.246 210 P CA -0.062 62.614 63.100 -0.705 0.000 0.795 210 P CB 1.003 32.370 31.700 -0.554 0.000 1.006 211 T N 0.215 114.591 114.554 -0.296 0.000 2.929 211 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 211 T C 1.679 176.389 174.700 0.016 0.000 1.085 211 T CA 2.047 64.081 62.100 -0.110 0.000 1.125 211 T CB -0.688 68.068 68.868 -0.187 0.000 0.874 211 T HN 0.607 nan 8.240 nan 0.000 0.494 212 S N 0.129 115.833 115.700 0.007 0.000 2.561 212 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 212 S C 0.942 175.577 174.600 0.059 0.000 0.977 212 S CA -0.016 58.219 58.200 0.058 0.000 0.926 212 S CB -0.542 62.708 63.200 0.083 0.000 0.769 212 S HN 0.364 nan 8.310 nan 0.000 0.533 213 T N 5.051 119.628 114.554 0.039 0.000 2.902 213 T HA 0.264 4.614 4.350 -0.000 0.000 0.301 213 T C -2.569 171.945 174.700 -0.311 0.000 1.012 213 T CA -0.679 61.250 62.100 -0.284 0.000 1.151 213 T CB 0.408 69.153 68.868 -0.205 0.000 0.946 213 T HN 0.226 nan 8.240 nan 0.000 0.542 214 P HA 0.136 nan 4.420 nan 0.000 0.267 214 P C 0.867 177.962 177.300 -0.342 0.000 1.209 214 P CA -0.450 62.455 63.100 -0.324 0.000 0.763 214 P CB 0.556 32.048 31.700 -0.347 0.000 0.816 215 R N 4.374 124.739 120.500 -0.226 0.000 2.105 215 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 215 R C 1.135 177.261 176.300 -0.289 0.000 1.135 215 R CA 1.397 57.322 56.100 -0.291 0.000 0.967 215 R CB -0.718 29.526 30.300 -0.093 0.000 0.861 215 R HN 0.383 nan 8.270 nan 0.000 0.442 216 E N 1.397 121.470 120.200 -0.210 0.000 2.409 216 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 216 E C 1.847 178.327 176.600 -0.200 0.000 1.024 216 E CA 0.620 56.916 56.400 -0.175 0.000 0.861 216 E CB -0.226 29.397 29.700 -0.128 0.000 0.788 216 E HN 0.385 nan 8.360 nan 0.000 0.521 217 L N 1.446 122.505 121.223 -0.274 0.000 2.179 217 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 217 L C 2.168 178.929 176.870 -0.183 0.000 1.096 217 L CA 1.137 55.818 54.840 -0.266 0.000 0.779 217 L CB -0.060 41.753 42.059 -0.410 0.000 0.922 217 L HN 0.244 nan 8.230 nan 0.000 0.443 218 I N -4.916 115.474 120.570 -0.300 0.000 4.081 218 I HA 0.285 4.455 4.170 -0.000 0.000 0.333 218 I C -0.083 175.953 176.117 -0.135 0.000 1.413 218 I CA -0.395 60.745 61.300 -0.266 0.000 1.110 218 I CB -0.006 37.619 38.000 -0.624 0.000 1.082 218 I HN -0.169 nan 8.210 nan 0.000 0.402 219 K N 2.171 122.473 120.400 -0.163 0.000 2.164 219 K HA 0.517 4.837 4.320 -0.000 0.000 0.258 219 K C -0.466 176.106 176.600 -0.047 0.000 0.951 219 K CA -0.771 55.469 56.287 -0.079 0.000 0.844 219 K CB 3.313 35.747 32.500 -0.110 0.000 1.099 219 K HN -0.090 nan 8.250 nan 0.000 0.435 220 V N 2.819 122.732 119.914 -0.001 0.000 2.555 220 V HA 0.029 4.148 4.120 -0.000 0.000 0.286 220 V C 1.086 177.169 176.094 -0.019 0.000 1.044 220 V CA -0.245 62.043 62.300 -0.020 0.000 1.026 220 V CB 0.690 32.519 31.823 0.010 0.000 0.981 220 V HN 0.923 nan 8.190 nan 0.000 0.480 221 T N 2.770 117.308 114.554 -0.027 0.000 2.816 221 T HA 0.300 4.649 4.350 -0.000 0.000 0.282 221 T C 1.122 175.815 174.700 -0.012 0.000 0.993 221 T CA -0.434 61.654 62.100 -0.021 0.000 0.994 221 T CB 0.904 69.757 68.868 -0.025 0.000 1.025 221 T HN 0.536 nan 8.240 nan 0.000 0.529 222 R N 0.007 120.501 120.500 -0.010 0.000 2.092 222 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 222 R C 1.919 178.217 176.300 -0.002 0.000 1.119 222 R CA 1.464 57.561 56.100 -0.006 0.000 0.970 222 R CB -0.276 30.020 30.300 -0.007 0.000 0.864 222 R HN 0.673 nan 8.270 nan 0.000 0.440 223 D N 0.514 120.912 120.400 -0.005 0.000 2.144 223 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 223 D C 1.489 177.792 176.300 0.005 0.000 0.984 223 D CA 1.268 55.267 54.000 -0.001 0.000 0.834 223 D CB 0.058 40.855 40.800 -0.005 0.000 0.955 223 D HN 0.355 nan 8.370 nan 0.000 0.465 224 E N -0.595 119.605 120.200 0.001 0.000 2.230 224 E HA 0.047 4.396 4.350 -0.000 0.000 0.192 224 E C 1.866 178.478 176.600 0.019 0.000 0.987 224 E CA 0.742 57.145 56.400 0.006 0.000 0.841 224 E CB 0.212 29.904 29.700 -0.012 0.000 0.783 224 E HN 0.223 nan 8.360 nan 0.000 0.481 225 G N 0.165 108.974 108.800 0.016 0.000 2.781 225 G HA2 0.302 4.262 3.960 -0.000 0.000 0.208 225 G HA3 0.302 4.262 3.960 -0.000 0.000 0.208 225 G C 0.911 175.831 174.900 0.034 0.000 1.099 225 G CA 0.246 45.360 45.100 0.023 0.000 0.776 225 G HN 0.426 nan 8.290 nan 0.000 0.532 226 G N 1.665 110.479 108.800 0.024 0.000 2.582 226 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.288 226 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.288 226 G C 0.861 175.763 174.900 0.004 0.000 1.247 226 G CA 0.769 45.880 45.100 0.017 0.000 0.972 226 G HN 1.070 nan 8.290 nan 0.000 0.557 227 N N 0.589 119.285 118.700 -0.005 0.000 2.515 227 N HA 0.094 4.834 4.740 -0.000 0.000 0.191 227 N C 1.236 176.720 175.510 -0.043 0.000 1.182 227 N CA 1.327 54.358 53.050 -0.032 0.000 0.879 227 N CB 0.451 38.906 38.487 -0.054 0.000 0.984 227 N HN 0.580 nan 8.380 nan 0.000 0.453 228 Q N -0.123 119.671 119.800 -0.009 0.000 2.141 228 Q HA 0.109 4.449 4.340 -0.000 0.000 0.248 228 Q C 0.836 176.834 176.000 -0.003 0.000 0.834 228 Q CA -0.143 55.652 55.803 -0.013 0.000 1.096 228 Q CB 0.608 29.357 28.738 0.019 0.000 1.189 228 Q HN 0.581 nan 8.270 nan 0.000 0.471 229 Q N 0.883 120.681 119.800 -0.003 0.000 2.133 229 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 229 Q C 0.051 176.058 176.000 0.011 0.000 0.991 229 Q CA 1.726 57.531 55.803 0.004 0.000 0.867 229 Q CB 0.389 29.127 28.738 -0.000 0.000 0.911 229 Q HN 0.237 nan 8.270 nan 0.000 0.417 230 D N 0.260 120.660 120.400 -0.000 0.000 2.388 230 D HA 0.071 4.710 4.640 -0.000 0.000 0.221 230 D C -0.517 175.781 176.300 -0.004 0.000 1.133 230 D CA 0.134 54.134 54.000 0.001 0.000 0.831 230 D CB 0.245 41.035 40.800 -0.016 0.000 0.962 230 D HN 0.207 nan 8.370 nan 0.000 0.502 231 E N 0.252 120.454 120.200 0.003 0.000 2.319 231 E HA 0.365 4.714 4.350 -0.000 0.000 0.268 231 E C 1.027 177.638 176.600 0.017 0.000 1.050 231 E CA -0.360 56.040 56.400 -0.000 0.000 0.878 231 E CB 1.429 31.128 29.700 -0.001 0.000 1.066 231 E HN -0.047 nan 8.360 nan 0.000 0.406 232 A N 2.933 125.753 122.820 -0.001 0.000 1.883 232 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 232 A C 2.029 179.688 177.584 0.124 0.000 1.186 232 A CA 1.481 53.550 52.037 0.052 0.000 0.624 232 A CB -0.587 18.417 19.000 0.005 0.000 0.822 232 A HN 0.717 nan 8.150 nan 0.000 0.444 233 I N -0.525 120.019 120.570 -0.044 0.000 2.286 233 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 233 I C 2.346 178.315 176.117 -0.247 0.000 1.115 233 I CA 1.990 63.129 61.300 -0.269 0.000 1.392 233 I CB -0.126 37.562 38.000 -0.520 0.000 1.065 233 I HN 0.332 nan 8.210 nan 0.000 0.418 234 T N -0.272 114.223 114.554 -0.097 0.000 2.746 234 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 234 T C 1.266 175.979 174.700 0.021 0.000 1.039 234 T CA 1.929 64.005 62.100 -0.040 0.000 1.142 234 T CB -0.574 68.293 68.868 -0.003 0.000 0.866 234 T HN 0.638 nan 8.240 nan 0.000 0.444 235 W N 0.855 122.098 121.300 -0.096 0.000 2.335 235 W HA -0.102 4.558 4.660 -0.001 0.000 0.311 235 W C 1.518 177.958 176.519 -0.131 0.000 1.213 235 W CA 0.963 58.222 57.345 -0.143 0.000 1.274 235 W CB -0.461 28.861 29.460 -0.231 0.000 1.148 235 W HN 0.168 nan 8.180 nan 0.000 0.498 236 F N 0.076 120.172 119.950 0.243 0.000 2.407 236 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 236 F C 2.365 178.240 175.800 0.124 0.000 1.097 236 F CA 1.581 59.701 58.000 0.199 0.000 1.422 236 F CB -0.807 38.321 39.000 0.213 0.000 1.067 236 F HN 0.034 nan 8.300 nan 0.000 0.539 237 N N -0.200 118.605 118.700 0.175 0.000 2.395 237 N HA -0.054 4.685 4.740 -0.000 0.000 0.175 237 N C 1.598 177.130 175.510 0.037 0.000 1.029 237 N CA 0.795 53.945 53.050 0.167 0.000 0.897 237 N CB 0.403 38.950 38.487 0.100 0.000 0.991 237 N HN 0.125 nan 8.380 nan 0.000 0.441 238 V N 0.901 120.765 119.914 -0.083 0.000 2.690 238 V HA 0.063 4.183 4.120 -0.000 0.000 0.240 238 V C 2.086 178.014 176.094 -0.276 0.000 1.078 238 V CA 0.434 62.650 62.300 -0.141 0.000 1.102 238 V CB 0.200 31.948 31.823 -0.126 0.000 0.800 238 V HN 0.175 nan 8.190 nan 0.000 0.479 239 I N -0.801 119.439 120.570 -0.550 0.000 2.556 239 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 239 I C 2.394 178.053 176.117 -0.763 0.000 1.105 239 I CA 1.369 62.210 61.300 -0.765 0.000 1.436 239 I CB -1.101 36.121 38.000 -1.297 0.000 1.139 239 I HN 0.347 nan 8.210 nan 0.000 0.438 240 Y N 3.519 123.257 120.300 -0.936 0.000 2.069 240 Y HA -0.209 4.341 4.550 -0.000 0.000 0.278 240 Y C -0.541 175.167 175.900 -0.320 0.000 1.175 240 Y CA 2.399 60.175 58.100 -0.539 0.000 1.134 240 Y CB -1.849 36.535 38.460 -0.127 0.000 0.965 240 Y HN 0.112 nan 8.280 nan 0.000 0.498 241 P HA -0.152 nan 4.420 nan 0.000 0.219 241 P C 1.150 178.239 177.300 -0.353 0.000 1.146 241 P CA 2.066 64.998 63.100 -0.279 0.000 0.808 241 P CB -0.109 31.532 31.700 -0.098 0.000 0.779 242 R N -0.721 119.558 120.500 -0.368 0.000 2.115 242 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 242 R C 2.229 178.200 176.300 -0.549 0.000 1.111 242 R CA 1.935 57.863 56.100 -0.287 0.000 0.976 242 R CB -1.330 28.893 30.300 -0.129 0.000 0.870 242 R HN 0.332 nan 8.270 nan 0.000 0.445 243 T N -1.098 112.823 114.554 -1.054 0.000 3.035 243 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 243 T C 1.480 175.677 174.700 -0.838 0.000 1.109 243 T CA 0.689 61.840 62.100 -1.582 0.000 1.119 243 T CB 0.135 68.263 68.868 -1.234 0.000 0.900 243 T HN 0.074 nan 8.240 nan 0.000 0.503 244 Q N 0.543 120.004 119.800 -0.565 0.000 2.247 244 Q HA 0.405 4.744 4.340 -0.000 0.000 0.204 244 Q C 0.423 176.337 176.000 -0.142 0.000 0.872 244 Q CA -0.083 55.532 55.803 -0.314 0.000 0.951 244 Q CB 0.196 28.742 28.738 -0.319 0.000 1.099 244 Q HN 0.561 nan 8.270 nan 0.000 0.501 245 L N 1.828 122.996 121.223 -0.092 0.000 2.452 245 L HA 0.091 4.431 4.340 -0.000 0.000 0.267 245 L C -1.101 175.809 176.870 0.067 0.000 1.188 245 L CA -1.397 53.448 54.840 0.009 0.000 0.821 245 L CB 0.067 42.158 42.059 0.053 0.000 1.102 245 L HN -0.114 nan 8.230 nan 0.000 0.470 246 P HA -0.111 nan 4.420 nan 0.000 0.225 246 P C 1.103 178.452 177.300 0.082 0.000 1.148 246 P CA 0.955 64.089 63.100 0.058 0.000 0.779 246 P CB 0.063 31.784 31.700 0.035 0.000 0.780 247 T N -7.174 107.439 114.554 0.100 0.000 3.086 247 T HA -0.001 4.349 4.350 -0.000 0.000 0.250 247 T C 0.387 175.172 174.700 0.142 0.000 1.074 247 T CA -0.556 61.601 62.100 0.095 0.000 0.988 247 T CB -0.469 68.436 68.868 0.062 0.000 0.988 247 T HN 0.079 nan 8.240 nan 0.000 0.530 248 W N 3.946 125.248 121.300 0.004 0.000 2.181 248 W HA 0.298 4.957 4.660 -0.000 0.000 0.335 248 W C -2.722 173.825 176.519 0.048 0.000 1.310 248 W CA -2.385 54.974 57.345 0.024 0.000 1.226 248 W CB 0.635 30.106 29.460 0.019 0.000 1.155 248 W HN 0.060 nan 8.180 nan 0.000 0.565 249 P HA 0.068 nan 4.420 nan 0.000 0.266 249 P C -1.999 175.316 177.300 0.024 0.000 1.215 249 P CA -0.695 62.321 63.100 -0.141 0.000 0.763 249 P CB 0.308 31.901 31.700 -0.178 0.000 0.806 250 P HA -0.201 nan 4.420 nan 0.000 0.216 250 P C 1.315 178.623 177.300 0.013 0.000 1.150 250 P CA 1.358 64.501 63.100 0.071 0.000 0.837 250 P CB -0.112 31.601 31.700 0.022 0.000 0.786 251 E N -0.746 119.351 120.200 -0.171 0.000 2.418 251 E HA -0.124 4.225 4.350 -0.000 0.000 0.197 251 E C 0.351 176.705 176.600 -0.409 0.000 1.026 251 E CA 1.007 57.189 56.400 -0.363 0.000 0.862 251 E CB -0.689 28.646 29.700 -0.607 0.000 0.799 251 E HN 0.278 nan 8.360 nan 0.000 0.518 252 F N 1.384 121.437 119.950 0.171 0.000 2.791 252 F HA 0.344 4.871 4.527 -0.000 0.000 0.308 252 F C 0.467 176.636 175.800 0.615 0.000 1.138 252 F CA -0.808 57.383 58.000 0.319 0.000 1.294 252 F CB 0.392 39.501 39.000 0.181 0.000 0.975 252 F HN -0.316 nan 8.300 nan 0.000 0.512 253 K N 3.003 123.740 120.400 0.562 0.000 2.326 253 K HA 0.224 4.543 4.320 -0.000 0.000 0.275 253 K C -2.276 174.472 176.600 0.247 0.000 1.018 253 K CA -1.272 55.282 56.287 0.445 0.000 0.962 253 K CB 0.510 33.168 32.500 0.264 0.000 0.953 253 K HN 0.013 nan 8.250 nan 0.000 0.475 254 P HA 0.096 nan 4.420 nan 0.000 0.274 254 P C -0.528 176.733 177.300 -0.066 0.000 1.231 254 P CA -0.683 62.243 63.100 -0.291 0.000 0.790 254 P CB 0.580 32.061 31.700 -0.365 0.000 0.951 255 L N 2.255 123.443 121.223 -0.059 0.000 2.331 255 L HA 0.236 4.576 4.340 -0.000 0.000 0.278 255 L C 0.126 177.008 176.870 0.021 0.000 1.106 255 L CA 0.460 55.308 54.840 0.012 0.000 0.824 255 L CB -0.079 41.989 42.059 0.016 0.000 1.142 255 L HN 0.325 nan 8.230 nan 0.000 0.443 256 E N 6.192 126.423 120.200 0.052 0.000 2.199 256 E HA 0.547 4.896 4.350 -0.000 0.000 0.269 256 E C -1.172 175.464 176.600 0.060 0.000 0.899 256 E CA -0.560 55.900 56.400 0.101 0.000 0.772 256 E CB 2.293 32.076 29.700 0.139 0.000 1.155 256 E HN 0.519 nan 8.360 nan 0.000 0.408 257 I N 2.668 123.294 120.570 0.095 0.000 2.498 257 I HA 0.273 4.442 4.170 -0.000 0.000 0.290 257 I C -0.995 175.192 176.117 0.116 0.000 1.032 257 I CA -1.082 60.240 61.300 0.037 0.000 1.073 257 I CB 1.746 39.659 38.000 -0.145 0.000 1.251 257 I HN 0.289 nan 8.210 nan 0.000 0.426 258 L N 6.130 127.396 121.223 0.070 0.000 2.283 258 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 258 L C -0.138 176.789 176.870 0.096 0.000 1.033 258 L CA 0.152 55.050 54.840 0.097 0.000 0.848 258 L CB 0.978 43.074 42.059 0.062 0.000 1.226 258 L HN 0.613 nan 8.230 nan 0.000 0.429 259 Q N 4.614 124.504 119.800 0.150 0.000 2.279 259 Q HA 0.312 4.652 4.340 -0.000 0.000 0.256 259 Q C -0.879 175.172 176.000 0.086 0.000 0.937 259 Q CA -0.285 55.582 55.803 0.106 0.000 0.933 259 Q CB 0.829 29.688 28.738 0.202 0.000 1.189 259 Q HN 0.620 nan 8.270 nan 0.000 0.417 260 K N 4.051 124.465 120.400 0.023 0.000 2.211 260 K HA 0.519 4.838 4.320 -0.000 0.000 0.237 260 K C -2.511 174.026 176.600 -0.105 0.000 1.002 260 K CA -2.147 54.103 56.287 -0.060 0.000 0.885 260 K CB 0.976 33.476 32.500 -0.001 0.000 1.136 260 K HN 0.450 nan 8.250 nan 0.000 0.448 261 P HA -0.042 nan 4.420 nan 0.000 0.265 261 P C 0.415 177.674 177.300 -0.067 0.000 1.193 261 P CA 0.947 63.985 63.100 -0.104 0.000 0.765 261 P CB 0.386 32.022 31.700 -0.108 0.000 0.823 262 G N 1.586 110.349 108.800 -0.060 0.000 2.176 262 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 262 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 262 G C -0.012 174.827 174.900 -0.101 0.000 0.979 262 G CA -0.227 44.815 45.100 -0.098 0.000 0.641 262 G HN 0.562 nan 8.290 nan 0.000 0.530 263 E N 0.434 120.597 120.200 -0.060 0.000 2.277 263 E HA 0.572 4.922 4.350 -0.000 0.000 0.274 263 E C -0.552 176.039 176.600 -0.015 0.000 1.022 263 E CA -0.158 56.212 56.400 -0.050 0.000 0.853 263 E CB 1.199 30.873 29.700 -0.043 0.000 1.086 263 E HN 0.110 nan 8.360 nan 0.000 0.397 264 T N 1.484 116.030 114.554 -0.013 0.000 2.847 264 T HA 0.267 4.617 4.350 -0.000 0.000 0.291 264 T C -0.451 174.269 174.700 0.033 0.000 0.998 264 T CA -0.611 61.528 62.100 0.064 0.000 0.967 264 T CB 1.032 69.954 68.868 0.091 0.000 0.954 264 T HN 0.109 nan 8.240 nan 0.000 0.441 265 V N 4.338 124.254 119.914 0.003 0.000 2.465 265 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 265 V C -0.263 175.844 176.094 0.022 0.000 1.045 265 V CA -0.812 61.393 62.300 -0.159 0.000 0.938 265 V CB 0.683 32.135 31.823 -0.618 0.000 0.986 265 V HN 0.811 nan 8.190 nan 0.000 0.467 266 F N 6.401 126.291 119.950 -0.101 0.000 2.391 266 F HA 0.611 5.138 4.527 -0.001 0.000 0.359 266 F C -0.225 175.503 175.800 -0.121 0.000 1.122 266 F CA -0.793 57.218 58.000 0.018 0.000 1.120 266 F CB 1.173 40.298 39.000 0.208 0.000 1.142 266 F HN 0.230 nan 8.300 nan 0.000 0.483 267 V N 8.685 128.249 119.914 -0.584 0.000 2.311 267 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 267 V C -2.186 173.409 176.094 -0.833 0.000 1.022 267 V CA -1.845 60.028 62.300 -0.711 0.000 0.830 267 V CB 0.760 32.298 31.823 -0.476 0.000 1.012 267 V HN 0.643 nan 8.190 nan 0.000 0.452 268 P HA 0.216 nan 4.420 nan 0.000 0.275 268 P C 0.538 177.858 177.300 0.033 0.000 1.228 268 P CA 0.130 62.938 63.100 -0.487 0.000 0.786 268 P CB 0.667 32.209 31.700 -0.263 0.000 0.927 269 G N 0.979 109.866 108.800 0.145 0.000 2.391 269 G HA2 0.295 4.255 3.960 -0.000 0.000 0.234 269 G HA3 0.295 4.255 3.960 -0.000 0.000 0.234 269 G C 1.051 176.162 174.900 0.351 0.000 1.284 269 G CA 0.327 45.578 45.100 0.251 0.000 0.873 269 G HN 0.874 nan 8.290 nan 0.000 0.549 270 G N 0.843 109.746 108.800 0.172 0.000 2.217 270 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 270 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 270 G C 0.310 175.203 174.900 -0.011 0.000 0.990 270 G CA 0.247 45.370 45.100 0.039 0.000 0.627 270 G HN 0.677 nan 8.290 nan 0.000 0.522 271 W N 0.909 122.208 121.300 -0.002 0.000 2.287 271 W HA 0.654 5.313 4.660 -0.000 0.000 0.313 271 W C 0.510 177.100 176.519 0.118 0.000 1.267 271 W CA -0.789 56.598 57.345 0.071 0.000 1.201 271 W CB 0.259 29.756 29.460 0.063 0.000 1.196 271 W HN 0.170 nan 8.180 nan 0.000 0.536 272 W N 5.381 126.873 121.300 0.321 0.000 2.210 272 W HA 0.147 4.806 4.660 -0.001 0.000 0.330 272 W C 0.717 177.427 176.519 0.319 0.000 1.334 272 W CA 0.310 57.787 57.345 0.221 0.000 1.227 272 W CB 0.184 29.747 29.460 0.171 0.000 1.178 272 W HN 0.243 nan 8.180 nan 0.000 0.560 273 H N 0.476 119.626 119.070 0.134 0.000 2.996 273 H HA 0.726 5.282 4.556 -0.001 0.000 0.368 273 H C -1.736 173.503 175.328 -0.149 0.000 1.185 273 H CA -1.272 54.804 56.048 0.048 0.000 1.160 273 H CB 1.093 30.928 29.762 0.121 0.000 1.820 273 H HN 0.368 nan 8.280 nan 0.000 0.547 274 V N 2.368 122.181 119.914 -0.169 0.000 2.760 274 V HA 0.579 4.698 4.120 -0.000 0.000 0.309 274 V C -1.399 174.553 176.094 -0.237 0.000 1.077 274 V CA -0.552 61.544 62.300 -0.339 0.000 0.910 274 V CB 1.749 33.113 31.823 -0.765 0.000 1.008 274 V HN 0.689 nan 8.190 nan 0.000 0.424 275 V N 7.052 126.795 119.914 -0.285 0.000 2.577 275 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 275 V C -0.774 175.168 176.094 -0.252 0.000 1.042 275 V CA -0.625 61.411 62.300 -0.440 0.000 0.872 275 V CB 1.571 32.888 31.823 -0.843 0.000 0.998 275 V HN 0.801 nan 8.190 nan 0.000 0.423 276 L N 4.425 125.518 121.223 -0.217 0.000 2.341 276 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 276 L C -0.246 176.483 176.870 -0.235 0.000 1.005 276 L CA -0.147 54.556 54.840 -0.229 0.000 0.818 276 L CB 1.963 43.837 42.059 -0.308 0.000 1.259 276 L HN 0.581 nan 8.230 nan 0.000 0.418 277 N N 5.525 124.102 118.700 -0.205 0.000 2.430 277 N HA 0.252 4.991 4.740 -0.000 0.000 0.265 277 N C 0.623 176.074 175.510 -0.099 0.000 1.100 277 N CA -0.097 52.868 53.050 -0.141 0.000 0.961 277 N CB 1.615 40.020 38.487 -0.137 0.000 1.075 277 N HN 0.683 nan 8.380 nan 0.000 0.478 278 L N 0.591 121.779 121.223 -0.058 0.000 2.477 278 L HA 0.057 4.397 4.340 -0.000 0.000 0.220 278 L C 0.235 177.094 176.870 -0.018 0.000 1.106 278 L CA 0.512 55.324 54.840 -0.046 0.000 0.851 278 L CB -0.184 41.846 42.059 -0.049 0.000 0.994 278 L HN 0.539 nan 8.230 nan 0.000 0.462 279 D N -3.225 117.181 120.400 0.011 0.000 3.103 279 D HA 0.091 4.731 4.640 -0.000 0.000 0.337 279 D C -0.378 175.935 176.300 0.023 0.000 1.356 279 D CA -0.582 53.431 54.000 0.023 0.000 0.951 279 D CB 0.313 41.148 40.800 0.058 0.000 1.438 279 D HN -0.345 nan 8.370 nan 0.000 0.562 280 T N 0.628 115.200 114.554 0.031 0.000 2.769 280 T HA 0.532 4.882 4.350 -0.000 0.000 0.293 280 T C -0.055 174.663 174.700 0.029 0.000 0.931 280 T CA 0.077 62.194 62.100 0.029 0.000 1.139 280 T CB -0.235 68.652 68.868 0.031 0.000 0.881 280 T HN 0.535 nan 8.240 nan 0.000 0.532 281 T N 1.458 116.019 114.554 0.012 0.000 2.885 281 T HA 0.781 5.131 4.350 -0.000 0.000 0.285 281 T C -0.467 174.215 174.700 -0.030 0.000 1.019 281 T CA -0.962 61.136 62.100 -0.004 0.000 1.010 281 T CB 0.954 69.807 68.868 -0.025 0.000 1.022 281 T HN 0.452 nan 8.240 nan 0.000 0.466 282 I N 1.618 122.179 120.570 -0.015 0.000 2.499 282 I HA 0.735 4.905 4.170 -0.000 0.000 0.288 282 I C -0.165 175.964 176.117 0.021 0.000 1.048 282 I CA -1.068 60.188 61.300 -0.073 0.000 1.062 282 I CB 1.747 39.758 38.000 0.019 0.000 1.238 282 I HN 1.060 nan 8.210 nan 0.000 0.426 283 A N 6.400 129.168 122.820 -0.087 0.000 2.602 283 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 283 A C -1.882 175.735 177.584 0.055 0.000 1.114 283 A CA -0.501 51.589 52.037 0.089 0.000 0.683 283 A CB 2.372 21.418 19.000 0.077 0.000 1.281 283 A HN 0.572 nan 8.150 nan 0.000 0.416 284 I N 0.965 121.657 120.570 0.203 0.000 2.533 284 I HA 0.705 4.875 4.170 -0.000 0.000 0.290 284 I C -0.833 175.296 176.117 0.019 0.000 1.056 284 I CA 0.192 61.553 61.300 0.101 0.000 1.057 284 I CB 1.747 39.763 38.000 0.026 0.000 1.240 284 I HN 0.765 nan 8.210 nan 0.000 0.423 285 T N 6.992 121.506 114.554 -0.067 0.000 2.912 285 T HA 0.615 4.965 4.350 -0.000 0.000 0.299 285 T C -1.211 173.340 174.700 -0.249 0.000 1.052 285 T CA -0.313 61.658 62.100 -0.215 0.000 0.996 285 T CB 1.495 70.367 68.868 0.006 0.000 1.070 285 T HN 0.684 nan 8.240 nan 0.000 0.465 286 Q N 2.722 122.160 119.800 -0.603 0.000 2.359 286 Q HA 0.469 4.809 4.340 -0.000 0.000 0.274 286 Q C -1.162 174.862 176.000 0.040 0.000 1.074 286 Q CA -1.040 54.637 55.803 -0.211 0.000 0.810 286 Q CB 2.142 30.765 28.738 -0.192 0.000 1.342 286 Q HN 0.593 nan 8.270 nan 0.000 0.427 287 N N 1.152 120.046 118.700 0.323 0.000 2.487 287 N HA 0.652 5.392 4.740 -0.000 0.000 0.292 287 N C -1.367 174.423 175.510 0.467 0.000 1.108 287 N CA -0.216 53.033 53.050 0.332 0.000 0.956 287 N CB 0.845 39.530 38.487 0.329 0.000 1.176 287 N HN 0.417 nan 8.380 nan 0.000 0.484 288 F N -0.976 119.179 119.950 0.342 0.000 2.631 288 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 288 F C -1.177 174.867 175.800 0.408 0.000 1.097 288 F CA -1.530 56.701 58.000 0.386 0.000 0.952 288 F CB 0.913 40.163 39.000 0.417 0.000 1.307 288 F HN 0.402 nan 8.300 nan 0.000 0.450 289 A N 1.930 125.110 122.820 0.600 0.000 2.317 289 A HA 0.831 5.151 4.320 -0.000 0.000 0.327 289 A C -0.447 177.486 177.584 0.582 0.000 1.178 289 A CA 0.005 52.356 52.037 0.524 0.000 0.817 289 A CB 0.728 19.988 19.000 0.432 0.000 1.189 289 A HN 1.348 nan 8.150 nan 0.000 0.489 290 S N 0.398 116.427 115.700 0.548 0.000 2.704 290 S HA 0.546 5.016 4.470 -0.000 0.000 0.296 290 S C 1.038 175.822 174.600 0.306 0.000 1.138 290 S CA 0.145 58.608 58.200 0.438 0.000 0.875 290 S CB 1.122 64.655 63.200 0.555 0.000 1.151 290 S HN 1.511 nan 8.310 nan 0.000 0.500 291 S N 0.490 116.300 115.700 0.183 0.000 2.400 291 S HA -0.133 4.337 4.470 -0.000 0.000 0.232 291 S C 1.572 176.296 174.600 0.206 0.000 1.025 291 S CA 1.795 60.070 58.200 0.124 0.000 0.993 291 S CB -1.519 61.703 63.200 0.038 0.000 0.808 291 S HN 0.782 nan 8.310 nan 0.000 0.478 292 T N 3.417 118.108 114.554 0.228 0.000 2.777 292 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 292 T C 1.665 176.530 174.700 0.275 0.000 1.040 292 T CA 1.530 63.764 62.100 0.224 0.000 1.141 292 T CB -0.541 68.438 68.868 0.184 0.000 0.868 292 T HN 0.825 nan 8.240 nan 0.000 0.444 293 N N 0.813 119.702 118.700 0.315 0.000 2.336 293 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 293 N C 1.292 177.019 175.510 0.361 0.000 1.113 293 N CA -0.045 53.210 53.050 0.342 0.000 0.858 293 N CB -0.893 37.772 38.487 0.296 0.000 0.970 293 N HN 0.294 nan 8.380 nan 0.000 0.471 294 F N 2.174 122.252 119.950 0.214 0.000 2.161 294 F HA 0.063 4.590 4.527 -0.000 0.000 0.300 294 F C -0.878 175.049 175.800 0.212 0.000 1.089 294 F CA 0.713 58.826 58.000 0.188 0.000 1.282 294 F CB -0.977 38.076 39.000 0.089 0.000 1.010 294 F HN 0.043 nan 8.300 nan 0.000 0.485 295 P HA -0.163 nan 4.420 nan 0.000 0.216 295 P C 2.046 179.399 177.300 0.089 0.000 1.150 295 P CA 1.724 64.869 63.100 0.075 0.000 0.837 295 P CB -0.041 31.738 31.700 0.132 0.000 0.786 296 V N -0.776 119.218 119.914 0.133 0.000 2.407 296 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 296 V C 2.461 178.657 176.094 0.169 0.000 1.041 296 V CA 1.443 63.825 62.300 0.137 0.000 1.040 296 V CB -1.127 30.786 31.823 0.150 0.000 0.671 296 V HN -0.060 nan 8.190 nan 0.000 0.455 297 V N -0.347 119.675 119.914 0.180 0.000 2.332 297 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 297 V C 2.124 178.342 176.094 0.207 0.000 1.055 297 V CA 2.409 64.849 62.300 0.233 0.000 1.038 297 V CB -0.755 31.267 31.823 0.331 0.000 0.651 297 V HN 0.789 nan 8.190 nan 0.000 0.450 298 W N 0.903 122.076 121.300 -0.212 0.000 2.355 298 W HA -0.279 4.380 4.660 -0.001 0.000 0.309 298 W C 2.617 179.115 176.519 -0.035 0.000 1.206 298 W CA 2.101 59.297 57.345 -0.249 0.000 1.284 298 W CB -0.475 28.561 29.460 -0.707 0.000 1.145 298 W HN 0.494 nan 8.180 nan 0.000 0.502 299 H N 0.730 119.751 119.070 -0.082 0.000 2.352 299 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 299 H C 2.253 177.496 175.328 -0.140 0.000 1.097 299 H CA 3.035 59.007 56.048 -0.127 0.000 1.311 299 H CB -0.212 29.542 29.762 -0.013 0.000 1.377 299 H HN 0.030 nan 8.280 nan 0.000 0.504 300 K N -0.897 119.523 120.400 0.034 0.000 2.155 300 K HA -0.041 4.278 4.320 -0.000 0.000 0.203 300 K C 2.132 178.695 176.600 -0.061 0.000 1.052 300 K CA 1.489 57.777 56.287 0.002 0.000 0.948 300 K CB 0.202 32.770 32.500 0.114 0.000 0.728 300 K HN 0.293 nan 8.250 nan 0.000 0.448 301 T N 0.928 115.460 114.554 -0.037 0.000 2.857 301 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 301 T C 1.983 176.578 174.700 -0.174 0.000 1.048 301 T CA 0.694 62.795 62.100 0.002 0.000 1.139 301 T CB -0.078 68.936 68.868 0.244 0.000 0.874 301 T HN -0.075 nan 8.240 nan 0.000 0.455 302 V N 1.443 121.091 119.914 -0.444 0.000 2.392 302 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 302 V C 2.586 178.505 176.094 -0.292 0.000 1.059 302 V CA 1.769 63.767 62.300 -0.502 0.000 1.051 302 V CB -0.427 30.942 31.823 -0.758 0.000 0.658 302 V HN 0.370 nan 8.190 nan 0.000 0.455 303 R N -0.612 119.722 120.500 -0.276 0.000 2.100 303 R HA 0.050 4.390 4.340 -0.000 0.000 0.220 303 R C 2.354 178.584 176.300 -0.117 0.000 1.091 303 R CA 1.106 57.088 56.100 -0.197 0.000 0.986 303 R CB -0.560 29.601 30.300 -0.231 0.000 0.888 303 R HN 0.545 nan 8.270 nan 0.000 0.444 304 G N 0.157 108.901 108.800 -0.093 0.000 2.453 304 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 304 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 304 G C 0.696 175.576 174.900 -0.034 0.000 1.147 304 G CA -0.004 45.067 45.100 -0.048 0.000 0.802 304 G HN 0.123 nan 8.290 nan 0.000 0.535 305 R N 0.016 120.496 120.500 -0.034 0.000 2.687 305 R HA 0.192 4.532 4.340 -0.000 0.000 0.264 305 R C -2.128 174.169 176.300 -0.005 0.000 1.715 305 R CA -1.276 54.819 56.100 -0.009 0.000 1.633 305 R CB 1.875 32.184 30.300 0.015 0.000 1.353 305 R HN 0.059 nan 8.270 nan 0.000 0.653 306 P HA -0.276 nan 4.420 nan 0.000 0.215 306 P C 1.591 178.904 177.300 0.022 0.000 1.157 306 P CA 1.871 64.954 63.100 -0.030 0.000 0.874 306 P CB 0.403 32.085 31.700 -0.030 0.000 0.790 307 K N -0.346 120.076 120.400 0.037 0.000 2.025 307 K HA -0.096 4.223 4.320 -0.000 0.000 0.207 307 K C 2.052 178.717 176.600 0.108 0.000 1.049 307 K CA 1.747 58.073 56.287 0.064 0.000 0.933 307 K CB -1.818 30.711 32.500 0.049 0.000 0.714 307 K HN 0.059 nan 8.250 nan 0.000 0.438 308 L N 1.674 122.962 121.223 0.108 0.000 2.042 308 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 308 L C 2.743 179.783 176.870 0.283 0.000 1.076 308 L CA 2.818 57.754 54.840 0.161 0.000 0.749 308 L CB -0.562 41.568 42.059 0.118 0.000 0.893 308 L HN 0.573 nan 8.230 nan 0.000 0.432 309 S N -0.844 115.008 115.700 0.252 0.000 2.399 309 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 309 S C 2.101 176.987 174.600 0.477 0.000 1.022 309 S CA 1.096 59.516 58.200 0.367 0.000 0.983 309 S CB -0.600 62.587 63.200 -0.022 0.000 0.803 309 S HN 0.561 nan 8.310 nan 0.000 0.480 310 R N 1.028 121.714 120.500 0.310 0.000 2.090 310 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 310 R C 2.635 179.137 176.300 0.337 0.000 1.110 310 R CA 1.288 57.566 56.100 0.297 0.000 0.973 310 R CB -0.290 30.115 30.300 0.175 0.000 0.869 310 R HN 0.386 nan 8.270 nan 0.000 0.440 311 K N -0.158 120.430 120.400 0.312 0.000 2.097 311 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 311 K C 1.440 178.285 176.600 0.408 0.000 1.050 311 K CA 1.185 57.650 56.287 0.298 0.000 0.938 311 K CB -0.569 32.070 32.500 0.231 0.000 0.718 311 K HN 0.442 nan 8.250 nan 0.000 0.442 312 W N 0.566 122.038 121.300 0.287 0.000 2.335 312 W HA -0.179 4.481 4.660 -0.001 0.000 0.311 312 W C 2.023 178.719 176.519 0.295 0.000 1.213 312 W CA 0.837 58.371 57.345 0.316 0.000 1.274 312 W CB -1.067 28.635 29.460 0.402 0.000 1.148 312 W HN 0.399 nan 8.180 nan 0.000 0.498 313 Y N 1.205 121.678 120.300 0.288 0.000 2.181 313 Y HA -0.254 4.295 4.550 -0.000 0.000 0.288 313 Y C 2.584 178.493 175.900 0.015 0.000 1.146 313 Y CA 2.871 60.981 58.100 0.017 0.000 1.164 313 Y CB -0.511 37.991 38.460 0.071 0.000 0.982 313 Y HN -0.119 nan 8.280 nan 0.000 0.515 314 R N -0.329 120.322 120.500 0.252 0.000 2.091 314 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 314 R C 1.947 178.258 176.300 0.019 0.000 1.136 314 R CA 1.797 57.975 56.100 0.130 0.000 0.959 314 R CB -0.368 30.037 30.300 0.176 0.000 0.856 314 R HN 0.334 nan 8.270 nan 0.000 0.437 315 I N 0.810 121.427 120.570 0.079 0.000 2.333 315 I HA -0.165 4.005 4.170 -0.000 0.000 0.246 315 I C 2.374 178.444 176.117 -0.077 0.000 1.106 315 I CA 1.052 62.387 61.300 0.057 0.000 1.411 315 I CB -1.005 37.111 38.000 0.193 0.000 1.082 315 I HN 0.193 nan 8.210 nan 0.000 0.420 316 L N 0.605 121.751 121.223 -0.128 0.000 2.081 316 L HA -0.265 4.074 4.340 -0.000 0.000 0.212 316 L C 2.596 179.234 176.870 -0.387 0.000 1.080 316 L CA 1.572 56.213 54.840 -0.332 0.000 0.754 316 L CB -0.337 41.447 42.059 -0.459 0.000 0.893 316 L HN 0.252 nan 8.230 nan 0.000 0.433 317 K N -0.446 119.708 120.400 -0.411 0.000 2.217 317 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 317 K C 1.949 178.390 176.600 -0.265 0.000 1.051 317 K CA 0.999 57.046 56.287 -0.400 0.000 0.952 317 K CB 0.142 32.348 32.500 -0.490 0.000 0.736 317 K HN 0.404 nan 8.250 nan 0.000 0.453 318 Q N -0.463 119.207 119.800 -0.216 0.000 2.432 318 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 318 Q C 1.083 176.949 176.000 -0.223 0.000 0.945 318 Q CA 0.646 56.347 55.803 -0.171 0.000 0.924 318 Q CB 0.525 29.199 28.738 -0.107 0.000 1.016 318 Q HN 0.293 nan 8.270 nan 0.000 0.503 319 E N -0.693 119.311 120.200 -0.326 0.000 2.332 319 E HA 0.077 4.427 4.350 -0.000 0.000 0.202 319 E C 0.234 176.359 176.600 -0.792 0.000 0.877 319 E CA 0.493 56.586 56.400 -0.513 0.000 0.979 319 E CB 0.828 30.183 29.700 -0.574 0.000 0.969 319 E HN 0.304 nan 8.360 nan 0.000 0.495 320 H N 0.376 119.239 119.070 -0.346 0.000 2.488 320 H HA 0.219 4.775 4.556 -0.000 0.000 0.237 320 H C -2.053 173.096 175.328 -0.297 0.000 1.395 320 H CA -1.560 54.307 56.048 -0.301 0.000 1.491 320 H CB 1.423 30.980 29.762 -0.340 0.000 1.567 320 H HN -0.045 nan 8.280 nan 0.000 0.508 321 P HA -0.187 nan 4.420 nan 0.000 0.217 321 P C 1.150 178.355 177.300 -0.158 0.000 1.148 321 P CA 1.324 64.315 63.100 -0.181 0.000 0.828 321 P CB 0.513 32.130 31.700 -0.138 0.000 0.783 322 E N -0.639 119.490 120.200 -0.118 0.000 2.204 322 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 322 E C 1.891 178.405 176.600 -0.144 0.000 0.990 322 E CA 0.909 57.246 56.400 -0.104 0.000 0.821 322 E CB -1.145 28.512 29.700 -0.073 0.000 0.750 322 E HN 0.287 nan 8.360 nan 0.000 0.477 323 L N -0.016 121.075 121.223 -0.220 0.000 2.209 323 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 323 L C 2.302 178.964 176.870 -0.347 0.000 1.094 323 L CA 0.661 55.299 54.840 -0.337 0.000 0.790 323 L CB -0.333 41.411 42.059 -0.526 0.000 0.932 323 L HN 0.172 nan 8.230 nan 0.000 0.447 324 A N -0.245 122.355 122.820 -0.367 0.000 2.070 324 A HA -0.120 4.199 4.320 -0.000 0.000 0.220 324 A C 2.287 179.774 177.584 -0.162 0.000 1.159 324 A CA 1.300 53.103 52.037 -0.390 0.000 0.656 324 A CB -0.598 18.028 19.000 -0.624 0.000 0.800 324 A HN 0.202 nan 8.150 nan 0.000 0.453 325 V N -0.032 119.808 119.914 -0.124 0.000 2.427 325 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 325 V C 2.494 178.576 176.094 -0.021 0.000 1.051 325 V CA 1.690 63.959 62.300 -0.050 0.000 1.048 325 V CB -0.628 31.167 31.823 -0.048 0.000 0.666 325 V HN 0.599 nan 8.190 nan 0.000 0.456 326 L N 0.012 121.224 121.223 -0.017 0.000 2.042 326 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 326 L C 2.715 179.598 176.870 0.023 0.000 1.076 326 L CA 1.711 56.580 54.840 0.048 0.000 0.749 326 L CB -0.746 41.399 42.059 0.142 0.000 0.893 326 L HN 0.398 nan 8.230 nan 0.000 0.432 327 A N -0.236 122.544 122.820 -0.067 0.000 1.902 327 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 327 A C 1.885 179.401 177.584 -0.114 0.000 1.181 327 A CA 1.888 53.706 52.037 -0.365 0.000 0.623 327 A CB -0.468 18.010 19.000 -0.870 0.000 0.818 327 A HN 0.366 nan 8.150 nan 0.000 0.443 328 D N -0.522 119.868 120.400 -0.017 0.000 2.144 328 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 328 D C 2.228 178.558 176.300 0.049 0.000 0.984 328 D CA 1.596 55.618 54.000 0.037 0.000 0.834 328 D CB -0.360 40.470 40.800 0.049 0.000 0.955 328 D HN 0.434 nan 8.370 nan 0.000 0.465 329 S N -0.152 115.573 115.700 0.042 0.000 2.371 329 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 329 S C 2.143 176.784 174.600 0.069 0.000 1.029 329 S CA 0.704 58.934 58.200 0.049 0.000 0.978 329 S CB -0.209 63.016 63.200 0.042 0.000 0.833 329 S HN 0.026 nan 8.310 nan 0.000 0.466 330 V N 2.313 122.280 119.914 0.088 0.000 2.332 330 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 330 V C 2.281 178.465 176.094 0.150 0.000 1.055 330 V CA 2.215 64.591 62.300 0.127 0.000 1.038 330 V CB -0.744 31.187 31.823 0.179 0.000 0.651 330 V HN 0.474 nan 8.190 nan 0.000 0.450 331 D N -0.215 120.287 120.400 0.170 0.000 2.178 331 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 331 D C 2.114 178.472 176.300 0.096 0.000 0.974 331 D CA 1.014 55.107 54.000 0.156 0.000 0.841 331 D CB -0.089 40.818 40.800 0.179 0.000 0.953 331 D HN 0.347 nan 8.370 nan 0.000 0.478 332 L N 0.270 121.540 121.223 0.077 0.000 2.072 332 L HA -0.138 4.201 4.340 -0.000 0.000 0.205 332 L C 2.445 179.345 176.870 0.050 0.000 1.079 332 L CA 0.985 55.858 54.840 0.054 0.000 0.752 332 L CB -0.238 41.847 42.059 0.044 0.000 0.906 332 L HN -0.059 nan 8.230 nan 0.000 0.436 333 Q N -0.224 119.608 119.800 0.055 0.000 2.167 333 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 333 Q C 1.628 177.657 176.000 0.048 0.000 0.970 333 Q CA 1.183 57.014 55.803 0.046 0.000 0.855 333 Q CB 0.058 28.823 28.738 0.045 0.000 0.911 333 Q HN 0.480 nan 8.270 nan 0.000 0.438 334 E N -0.207 120.033 120.200 0.066 0.000 2.489 334 E HA 0.096 4.445 4.350 -0.000 0.000 0.193 334 E C -0.076 176.562 176.600 0.063 0.000 1.057 334 E CA -0.164 56.280 56.400 0.074 0.000 0.866 334 E CB 0.587 30.360 29.700 0.122 0.000 0.916 334 E HN 0.034 nan 8.360 nan 0.000 0.500 335 S N 0.000 115.731 115.700 0.051 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.223 58.200 0.038 0.000 1.107 335 S CB 0.000 63.221 63.200 0.035 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517