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 1nbz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.277 176.300 -0.038 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 2 I N 2.162 122.707 120.570 -0.042 0.000 2.668 2 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 2 I C 0.520 176.618 176.117 -0.032 0.000 1.168 2 I CA -0.385 60.898 61.300 -0.029 0.000 1.424 2 I CB 0.624 38.603 38.000 -0.034 0.000 1.377 2 I HN 0.137 nan 8.210 nan 0.000 0.560 3 V N 7.576 127.482 119.914 -0.014 0.000 2.394 3 V HA 0.425 4.545 4.120 -0.000 0.000 0.282 3 V C 0.139 176.232 176.094 -0.002 0.000 1.031 3 V CA -0.517 61.780 62.300 -0.005 0.000 0.881 3 V CB 1.395 33.221 31.823 0.006 0.000 0.982 3 V HN 0.576 nan 8.190 nan 0.000 0.451 4 L N 4.617 125.838 121.223 -0.004 0.000 2.287 4 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 4 L C 0.056 176.941 176.870 0.025 0.000 1.022 4 L CA -0.177 54.658 54.840 -0.008 0.000 0.814 4 L CB 1.809 43.834 42.059 -0.058 0.000 1.217 4 L HN 0.576 nan 8.230 nan 0.000 0.420 5 T N 2.857 117.435 114.554 0.039 0.000 2.758 5 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 5 T C -0.281 174.461 174.700 0.070 0.000 0.981 5 T CA -0.553 61.578 62.100 0.052 0.000 0.965 5 T CB 1.328 70.225 68.868 0.048 0.000 0.927 5 T HN 0.479 nan 8.240 nan 0.000 0.448 6 Q N 1.796 121.640 119.800 0.074 0.000 2.266 6 Q HA 0.732 5.072 4.340 -0.000 0.000 0.261 6 Q C -0.448 175.604 176.000 0.085 0.000 0.985 6 Q CA -0.858 55.006 55.803 0.103 0.000 0.873 6 Q CB 1.859 30.661 28.738 0.107 0.000 1.306 6 Q HN 0.822 nan 8.270 nan 0.000 0.447 7 S N 0.447 116.207 115.700 0.100 0.000 2.547 7 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 7 S C -2.921 171.720 174.600 0.069 0.000 1.150 7 S CA -1.303 56.938 58.200 0.069 0.000 0.850 7 S CB 1.870 65.103 63.200 0.055 0.000 1.118 7 S HN 0.364 nan 8.310 nan 0.000 0.461 8 P HA 0.385 nan 4.420 nan 0.000 0.276 8 P C 0.852 178.171 177.300 0.031 0.000 1.252 8 P CA -0.377 62.742 63.100 0.032 0.000 0.802 8 P CB 0.809 32.523 31.700 0.023 0.000 1.035 9 A N 0.877 123.707 122.820 0.017 0.000 1.933 9 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 9 A C 1.262 178.850 177.584 0.007 0.000 1.175 9 A CA 1.858 53.898 52.037 0.006 0.000 0.628 9 A CB -0.878 18.117 19.000 -0.008 0.000 0.814 9 A HN 0.652 nan 8.150 nan 0.000 0.444 10 T N -1.580 112.981 114.554 0.012 0.000 2.916 10 T HA 0.531 4.881 4.350 -0.000 0.000 0.305 10 T C -1.862 172.865 174.700 0.044 0.000 1.119 10 T CA -0.441 61.676 62.100 0.029 0.000 1.008 10 T CB 1.201 70.071 68.868 0.003 0.000 1.129 10 T HN 0.490 nan 8.240 nan 0.000 0.480 11 L N 3.423 124.693 121.223 0.079 0.000 2.438 11 L HA 0.781 5.121 4.340 -0.000 0.000 0.270 11 L C -1.013 175.945 176.870 0.147 0.000 0.972 11 L CA -0.094 54.798 54.840 0.086 0.000 0.831 11 L CB 2.323 44.418 42.059 0.059 0.000 1.273 11 L HN 0.618 nan 8.230 nan 0.000 0.405 12 S N 4.429 120.220 115.700 0.151 0.000 2.474 12 S HA 0.832 5.302 4.470 -0.000 0.000 0.321 12 S C -0.522 174.197 174.600 0.198 0.000 1.080 12 S CA -0.437 57.892 58.200 0.216 0.000 1.106 12 S CB 1.281 64.627 63.200 0.242 0.000 0.984 12 S HN 0.756 nan 8.310 nan 0.000 0.464 13 V N 0.446 120.514 119.914 0.257 0.000 3.160 13 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 13 V C -0.256 175.984 176.094 0.243 0.000 1.181 13 V CA -0.848 61.576 62.300 0.207 0.000 1.047 13 V CB 1.686 33.604 31.823 0.157 0.000 1.068 13 V HN 0.666 nan 8.190 nan 0.000 0.441 14 T N 1.673 116.323 114.554 0.160 0.000 2.829 14 T HA 0.655 5.005 4.350 -0.000 0.000 0.282 14 T C -2.778 172.025 174.700 0.172 0.000 0.990 14 T CA -1.939 60.245 62.100 0.141 0.000 1.028 14 T CB 1.313 70.216 68.868 0.059 0.000 0.951 14 T HN 0.800 nan 8.240 nan 0.000 0.460 15 P HA 0.220 nan 4.420 nan 0.000 0.260 15 P C 0.890 178.230 177.300 0.066 0.000 1.172 15 P CA 1.270 64.475 63.100 0.174 0.000 0.760 15 P CB 0.252 32.065 31.700 0.188 0.000 0.773 16 G N 2.208 111.018 108.800 0.015 0.000 2.316 16 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.203 16 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.203 16 G C -0.006 174.878 174.900 -0.027 0.000 0.999 16 G CA -0.428 44.665 45.100 -0.011 0.000 0.649 16 G HN 0.479 nan 8.290 nan 0.000 0.489 17 D N 1.082 121.473 120.400 -0.014 0.000 2.360 17 D HA 0.600 5.240 4.640 -0.000 0.000 0.242 17 D C 0.299 176.558 176.300 -0.068 0.000 1.184 17 D CA 0.495 54.480 54.000 -0.026 0.000 0.930 17 D CB 1.323 42.124 40.800 0.001 0.000 1.161 17 D HN 0.155 nan 8.370 nan 0.000 0.447 18 S N -0.452 115.205 115.700 -0.073 0.000 2.537 18 S HA 0.665 5.135 4.470 -0.000 0.000 0.301 18 S C -0.277 174.261 174.600 -0.102 0.000 1.092 18 S CA -0.782 57.354 58.200 -0.107 0.000 1.048 18 S CB 1.564 64.706 63.200 -0.097 0.000 1.053 18 S HN 0.335 nan 8.310 nan 0.000 0.501 19 V N -0.128 119.702 119.914 -0.140 0.000 3.130 19 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 19 V C -0.707 175.293 176.094 -0.157 0.000 1.158 19 V CA -0.721 61.500 62.300 -0.132 0.000 1.029 19 V CB 2.024 33.761 31.823 -0.144 0.000 1.057 19 V HN 0.689 nan 8.190 nan 0.000 0.436 20 S N 2.473 118.093 115.700 -0.133 0.000 2.672 20 S HA 0.734 5.204 4.470 -0.000 0.000 0.291 20 S C -0.781 173.746 174.600 -0.122 0.000 1.145 20 S CA -0.529 57.587 58.200 -0.141 0.000 1.013 20 S CB 1.124 64.270 63.200 -0.090 0.000 1.017 20 S HN 0.735 nan 8.310 nan 0.000 0.487 21 L N 2.369 123.482 121.223 -0.182 0.000 2.317 21 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 21 L C 0.372 177.275 176.870 0.056 0.000 1.024 21 L CA -0.577 54.211 54.840 -0.086 0.000 0.810 21 L CB 1.793 43.761 42.059 -0.152 0.000 1.240 21 L HN 0.584 nan 8.230 nan 0.000 0.427 22 S N 1.880 117.685 115.700 0.175 0.000 2.565 22 S HA 0.559 5.029 4.470 -0.000 0.000 0.290 22 S C -0.859 173.962 174.600 0.369 0.000 1.150 22 S CA -0.488 57.869 58.200 0.263 0.000 1.058 22 S CB 1.443 64.731 63.200 0.147 0.000 1.032 22 S HN 0.749 nan 8.310 nan 0.000 0.510 23 c N 5.795 124.631 118.600 0.394 0.000 2.505 23 c HA 0.672 5.242 4.570 -0.000 0.000 0.342 23 c C -0.909 173.335 174.090 0.257 0.000 1.121 23 c CA -0.563 55.911 56.329 0.241 0.000 1.306 23 c CB 0.003 42.521 42.510 0.013 0.000 1.897 23 c HN 1.062 nan 8.230 nan 0.000 0.446 24 R N 3.957 124.557 120.500 0.166 0.000 2.562 24 R HA 0.774 5.114 4.340 -0.000 0.000 0.298 24 R C -0.365 176.007 176.300 0.121 0.000 0.961 24 R CA -0.300 55.899 56.100 0.165 0.000 0.881 24 R CB 1.979 32.342 30.300 0.104 0.000 1.159 24 R HN 0.824 nan 8.270 nan 0.000 0.450 25 A N 0.901 123.813 122.820 0.153 0.000 2.312 25 A HA 0.296 4.616 4.320 -0.000 0.000 0.328 25 A C 0.943 178.567 177.584 0.067 0.000 1.158 25 A CA -0.633 51.460 52.037 0.093 0.000 0.821 25 A CB 1.094 20.169 19.000 0.125 0.000 1.170 25 A HN 0.869 nan 8.150 nan 0.000 0.490 26 S N 0.978 116.702 115.700 0.039 0.000 2.489 26 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 26 S C 0.551 175.169 174.600 0.030 0.000 0.995 26 S CA 0.665 58.883 58.200 0.030 0.000 0.934 26 S CB -0.175 63.036 63.200 0.018 0.000 0.771 26 S HN 0.732 nan 8.310 nan 0.000 0.522 27 Q N 0.612 120.434 119.800 0.037 0.000 2.421 27 Q HA 0.493 4.833 4.340 -0.000 0.000 0.280 27 Q C -1.181 174.854 176.000 0.058 0.000 1.085 27 Q CA -0.595 55.231 55.803 0.038 0.000 0.807 27 Q CB 2.110 30.866 28.738 0.029 0.000 1.405 27 Q HN 0.231 nan 8.270 nan 0.000 0.419 28 S N 0.406 116.140 115.700 0.057 0.000 2.533 28 S HA 0.197 4.667 4.470 -0.000 0.000 0.282 28 S C 0.466 175.120 174.600 0.089 0.000 1.304 28 S CA -0.267 57.979 58.200 0.077 0.000 1.063 28 S CB 0.101 63.333 63.200 0.053 0.000 0.881 28 S HN 0.534 nan 8.310 nan 0.000 0.493 29 I N 1.105 121.760 120.570 0.142 0.000 3.817 29 I HA 0.452 4.622 4.170 -0.000 0.000 0.325 29 I C 0.831 177.036 176.117 0.146 0.000 1.550 29 I CA -0.094 61.269 61.300 0.105 0.000 1.100 29 I CB -1.612 36.400 38.000 0.020 0.000 1.216 29 I HN 0.818 nan 8.210 nan 0.000 0.481 30 S N 2.835 118.634 115.700 0.166 0.000 4.150 30 S HA -0.410 4.060 4.470 -0.000 0.000 0.541 30 S C 1.143 175.895 174.600 0.255 0.000 1.860 30 S CA 2.578 60.870 58.200 0.154 0.000 4.226 30 S CB -1.437 61.821 63.200 0.097 0.000 0.445 30 S HN 1.138 nan 8.310 nan 0.000 0.470 31 N N 1.413 120.230 118.700 0.195 0.000 2.204 31 N HA 0.254 4.994 4.740 -0.000 0.000 0.219 31 N C -0.497 175.094 175.510 0.135 0.000 1.151 31 N CA -0.054 53.138 53.050 0.237 0.000 0.867 31 N CB -0.200 38.401 38.487 0.190 0.000 1.043 31 N HN 0.477 nan 8.380 nan 0.000 0.516 32 N N 1.370 120.089 118.700 0.033 0.000 3.243 32 N HA 0.111 4.851 4.740 -0.000 0.000 0.310 32 N C -1.289 173.856 175.510 -0.608 0.000 1.313 32 N CA -0.074 52.895 53.050 -0.134 0.000 1.204 32 N CB 0.370 38.865 38.487 0.013 0.000 1.483 32 N HN 0.293 nan 8.380 nan 0.000 0.553 33 L N 1.467 122.169 121.223 -0.868 0.000 2.385 33 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 33 L C -1.068 175.132 176.870 -1.116 0.000 0.990 33 L CA -0.570 53.616 54.840 -1.090 0.000 0.821 33 L CB 1.151 42.315 42.059 -1.491 0.000 1.279 33 L HN 0.366 nan 8.230 nan 0.000 0.412 34 H N 2.833 121.573 119.070 -0.550 0.000 2.679 34 H HA 0.349 4.905 4.556 -0.000 0.000 0.367 34 H C -1.540 173.526 175.328 -0.436 0.000 1.162 34 H CA -0.412 55.382 56.048 -0.424 0.000 1.181 34 H CB 1.586 31.087 29.762 -0.435 0.000 1.693 34 H HN 0.581 nan 8.280 nan 0.000 0.538 35 W N 1.394 122.624 121.300 -0.117 0.000 2.587 35 W HA 0.403 5.063 4.660 -0.000 0.000 0.324 35 W C -0.862 175.564 176.519 -0.154 0.000 1.040 35 W CA -0.494 56.835 57.345 -0.028 0.000 1.222 35 W CB 1.058 30.532 29.460 0.024 0.000 1.381 35 W HN 0.407 nan 8.180 nan 0.000 0.483 36 Y N 1.451 121.986 120.300 0.392 0.000 2.485 36 Y HA 0.377 4.927 4.550 -0.000 0.000 0.345 36 Y C 0.080 176.104 175.900 0.206 0.000 0.998 36 Y CA -1.188 57.061 58.100 0.249 0.000 1.059 36 Y CB 2.238 40.835 38.460 0.228 0.000 1.234 36 Y HN 0.311 nan 8.280 nan 0.000 0.461 37 Q N 2.355 122.262 119.800 0.178 0.000 2.345 37 Q HA 0.511 4.851 4.340 -0.000 0.000 0.268 37 Q C -1.677 174.296 176.000 -0.044 0.000 1.054 37 Q CA -0.923 54.762 55.803 -0.196 0.000 0.835 37 Q CB 2.183 30.738 28.738 -0.305 0.000 1.339 37 Q HN 0.798 nan 8.270 nan 0.000 0.447 38 Q N 2.682 122.421 119.800 -0.102 0.000 2.371 38 Q HA 0.213 4.553 4.340 -0.000 0.000 0.244 38 Q C -1.507 174.498 176.000 0.009 0.000 0.882 38 Q CA -0.456 55.353 55.803 0.009 0.000 0.866 38 Q CB 1.116 29.913 28.738 0.098 0.000 1.399 38 Q HN 0.582 nan 8.270 nan 0.000 0.432 39 K N 2.964 123.375 120.400 0.018 0.000 2.502 39 K HA 0.261 4.581 4.320 -0.000 0.000 0.244 39 K C -0.243 176.405 176.600 0.080 0.000 1.249 39 K CA 0.537 56.857 56.287 0.054 0.000 1.193 39 K CB -0.033 32.506 32.500 0.064 0.000 1.674 39 K HN 0.853 nan 8.250 nan 0.000 0.302 40 S N -0.700 115.064 115.700 0.107 0.000 4.158 40 S HA -0.179 4.291 4.470 -0.000 0.000 0.628 40 S C 0.482 175.207 174.600 0.208 0.000 1.765 40 S CA -0.477 57.804 58.200 0.135 0.000 3.751 40 S CB -0.885 62.377 63.200 0.104 0.000 0.259 40 S HN 0.646 nan 8.310 nan 0.000 0.569 41 H N 1.937 121.019 119.070 0.020 0.000 2.652 41 H HA 0.386 4.942 4.556 -0.000 0.000 0.274 41 H C 0.836 176.151 175.328 -0.022 0.000 1.021 41 H CA 0.319 56.365 56.048 -0.004 0.000 1.187 41 H CB 0.213 29.972 29.762 -0.005 0.000 1.505 41 H HN 0.626 nan 8.280 nan 0.000 0.530 42 E N 1.587 121.847 120.200 0.101 0.000 2.467 42 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 42 E C -0.333 176.254 176.600 -0.021 0.000 1.020 42 E CA -0.159 56.260 56.400 0.032 0.000 0.945 42 E CB 0.711 30.435 29.700 0.040 0.000 0.942 42 E HN 0.151 nan 8.360 nan 0.000 0.449 43 S N 4.811 120.488 115.700 -0.039 0.000 2.552 43 S HA 0.070 4.540 4.470 -0.000 0.000 0.289 43 S C -2.146 172.426 174.600 -0.046 0.000 1.304 43 S CA -0.962 57.199 58.200 -0.064 0.000 1.063 43 S CB 0.421 63.596 63.200 -0.041 0.000 0.848 43 S HN 0.453 nan 8.310 nan 0.000 0.499 44 P HA 0.242 nan 4.420 nan 0.000 0.269 44 P C -0.329 177.046 177.300 0.125 0.000 1.215 44 P CA -0.324 62.763 63.100 -0.021 0.000 0.780 44 P CB 0.475 32.029 31.700 -0.244 0.000 0.898 45 R N 2.342 122.980 120.500 0.230 0.000 2.476 45 R HA 0.422 4.762 4.340 -0.000 0.000 0.305 45 R C -1.181 175.209 176.300 0.150 0.000 0.965 45 R CA -0.995 55.206 56.100 0.168 0.000 0.867 45 R CB 0.592 30.912 30.300 0.034 0.000 1.176 45 R HN 0.313 nan 8.270 nan 0.000 0.447 46 L N 5.913 127.144 121.223 0.013 0.000 2.477 46 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 46 L C -0.113 176.625 176.870 -0.220 0.000 1.157 46 L CA 0.610 55.211 54.840 -0.398 0.000 0.889 46 L CB 0.703 42.547 42.059 -0.358 0.000 1.158 46 L HN 0.874 nan 8.230 nan 0.000 0.473 47 L N 5.171 126.267 121.223 -0.213 0.000 2.362 47 L HA 0.296 4.636 4.340 -0.000 0.000 0.204 47 L C 0.028 176.860 176.870 -0.064 0.000 1.060 47 L CA 0.169 54.911 54.840 -0.163 0.000 0.827 47 L CB 0.110 42.034 42.059 -0.226 0.000 1.027 47 L HN 0.419 nan 8.230 nan 0.000 0.474 48 I N 0.272 120.843 120.570 0.000 0.000 2.619 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 48 I C -0.581 175.581 176.117 0.076 0.000 1.100 48 I CA -1.088 60.260 61.300 0.080 0.000 1.043 48 I CB 1.826 39.929 38.000 0.173 0.000 1.239 48 I HN 0.166 nan 8.210 nan 0.000 0.420 49 K N 2.584 123.033 120.400 0.082 0.000 2.259 49 K HA 0.707 5.027 4.320 -0.000 0.000 0.249 49 K C -0.813 175.885 176.600 0.163 0.000 0.942 49 K CA -0.678 55.670 56.287 0.102 0.000 0.816 49 K CB 1.144 33.635 32.500 -0.015 0.000 1.155 49 K HN 0.546 nan 8.250 nan 0.000 0.428 50 Y N 1.002 121.400 120.300 0.163 0.000 3.078 50 Y HA -0.332 4.218 4.550 -0.000 0.000 0.202 50 Y C 1.074 176.988 175.900 0.023 0.000 1.322 50 Y CA 1.035 59.131 58.100 -0.006 0.000 1.118 50 Y CB -2.445 36.059 38.460 0.073 0.000 1.343 50 Y HN 1.077 nan 8.280 nan 0.000 0.499 51 A N -1.441 121.430 122.820 0.086 0.000 2.617 51 A HA -0.393 3.927 4.320 -0.000 0.000 0.236 51 A C 1.717 179.463 177.584 0.269 0.000 0.514 51 A CA 3.028 55.213 52.037 0.246 0.000 1.126 51 A CB -2.012 17.205 19.000 0.363 0.000 1.393 51 A HN 1.763 nan 8.150 nan 0.000 0.693 52 S N -1.548 114.276 115.700 0.206 0.000 2.820 52 S HA 0.340 4.810 4.470 -0.000 0.000 0.265 52 S C 0.070 174.747 174.600 0.129 0.000 1.043 52 S CA 0.459 58.752 58.200 0.154 0.000 1.245 52 S CB -0.007 63.268 63.200 0.125 0.000 1.187 52 S HN 0.748 nan 8.310 nan 0.000 0.673 53 Q N 2.803 122.696 119.800 0.153 0.000 2.296 53 Q HA 0.404 4.744 4.340 -0.000 0.000 0.262 53 Q C 0.059 176.121 176.000 0.104 0.000 0.981 53 Q CA -0.091 55.791 55.803 0.132 0.000 0.905 53 Q CB 1.077 29.923 28.738 0.179 0.000 1.186 53 Q HN 0.502 nan 8.270 nan 0.000 0.399 54 S N 1.964 117.712 115.700 0.080 0.000 2.580 54 S HA 0.363 4.833 4.470 -0.000 0.000 0.274 54 S C -0.133 174.501 174.600 0.057 0.000 1.329 54 S CA -0.651 57.589 58.200 0.066 0.000 1.036 54 S CB 0.635 63.869 63.200 0.057 0.000 0.919 54 S HN 0.424 nan 8.310 nan 0.000 0.515 55 I N 3.231 123.828 120.570 0.044 0.000 2.389 55 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 55 I C 0.710 176.846 176.117 0.031 0.000 0.999 55 I CA -0.848 60.470 61.300 0.030 0.000 1.129 55 I CB 0.656 38.658 38.000 0.004 0.000 1.288 55 I HN 0.972 nan 8.210 nan 0.000 0.444 56 S N 4.090 119.809 115.700 0.030 0.000 2.575 56 S HA 0.388 4.858 4.470 -0.000 0.000 0.295 56 S C 1.378 175.995 174.600 0.028 0.000 1.267 56 S CA 1.154 59.372 58.200 0.030 0.000 1.074 56 S CB -0.176 63.040 63.200 0.026 0.000 0.829 56 S HN 1.896 nan 8.310 nan 0.000 0.497 57 G N 2.916 111.737 108.800 0.034 0.000 2.218 57 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.216 57 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.216 57 G C 0.161 175.089 174.900 0.045 0.000 0.994 57 G CA -0.029 45.092 45.100 0.035 0.000 0.637 57 G HN 0.885 nan 8.290 nan 0.000 0.505 58 I N 2.408 123.009 120.570 0.052 0.000 2.353 58 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 58 I C -1.390 174.817 176.117 0.148 0.000 0.992 58 I CA -2.139 59.207 61.300 0.076 0.000 1.268 58 I CB 0.679 38.699 38.000 0.034 0.000 1.387 58 I HN 0.117 nan 8.210 nan 0.000 0.478 59 P HA -0.014 nan 4.420 nan 0.000 0.263 59 P C 0.992 178.407 177.300 0.192 0.000 1.168 59 P CA 0.350 63.580 63.100 0.216 0.000 0.759 59 P CB 0.498 32.370 31.700 0.287 0.000 0.782 60 S N 3.652 119.396 115.700 0.074 0.000 2.442 60 S HA -0.211 4.258 4.470 -0.000 0.000 0.236 60 S C 1.511 176.095 174.600 -0.027 0.000 1.007 60 S CA 0.751 58.972 58.200 0.035 0.000 0.965 60 S CB -0.625 62.580 63.200 0.008 0.000 0.773 60 S HN 0.591 nan 8.310 nan 0.000 0.504 61 R N -0.025 120.396 120.500 -0.132 0.000 2.293 61 R HA 0.089 4.429 4.340 -0.000 0.000 0.219 61 R C -0.482 175.586 176.300 -0.387 0.000 1.091 61 R CA 0.448 56.369 56.100 -0.298 0.000 1.004 61 R CB -0.657 29.382 30.300 -0.434 0.000 0.865 61 R HN 0.416 nan 8.270 nan 0.000 0.469 62 F N 1.898 121.812 119.950 -0.059 0.000 2.404 62 F HA 0.337 4.864 4.527 -0.000 0.000 0.345 62 F C 0.417 176.169 175.800 -0.080 0.000 1.110 62 F CA -0.430 57.520 58.000 -0.083 0.000 1.130 62 F CB 1.699 40.671 39.000 -0.046 0.000 1.129 62 F HN 0.073 nan 8.300 nan 0.000 0.500 63 S N 1.360 117.091 115.700 0.051 0.000 2.550 63 S HA 0.915 5.385 4.470 -0.000 0.000 0.270 63 S C -0.793 173.769 174.600 -0.063 0.000 1.145 63 S CA -0.800 57.403 58.200 0.005 0.000 0.852 63 S CB 1.705 64.896 63.200 -0.015 0.000 1.119 63 S HN 0.946 nan 8.310 nan 0.000 0.465 64 G N 0.390 109.181 108.800 -0.016 0.000 2.519 64 G HA2 0.772 4.732 3.960 -0.000 0.000 0.307 64 G HA3 0.772 4.732 3.960 -0.000 0.000 0.307 64 G C -0.731 174.217 174.900 0.079 0.000 1.266 64 G CA -0.433 44.662 45.100 -0.008 0.000 0.970 64 G HN 1.635 nan 8.290 nan 0.000 0.481 65 S N -0.906 114.865 115.700 0.119 0.000 2.638 65 S HA 0.962 5.432 4.470 -0.000 0.000 0.274 65 S C -0.065 174.626 174.600 0.151 0.000 1.157 65 S CA -0.005 58.262 58.200 0.111 0.000 0.826 65 S CB 1.726 64.948 63.200 0.037 0.000 1.139 65 S HN 2.662 nan 8.310 nan 0.000 0.474 66 G N -0.050 108.773 108.800 0.038 0.000 2.440 66 G HA2 0.460 4.420 3.960 -0.000 0.000 0.684 66 G HA3 0.460 4.420 3.960 -0.000 0.000 0.684 66 G C -0.641 174.106 174.900 -0.255 0.000 1.309 66 G CA -0.045 44.951 45.100 -0.173 0.000 0.931 66 G HN 2.412 nan 8.290 nan 0.000 0.612 67 S N -0.873 114.478 115.700 -0.581 0.000 2.558 67 S HA 0.936 5.406 4.470 -0.000 0.000 0.277 67 S C 0.883 175.246 174.600 -0.396 0.000 1.143 67 S CA 0.741 58.744 58.200 -0.327 0.000 0.865 67 S CB 1.342 64.492 63.200 -0.083 0.000 1.102 67 S HN 3.153 nan 8.310 nan 0.000 0.454 68 G N 1.954 110.697 108.800 -0.096 0.000 3.594 68 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.285 68 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.285 68 G C 0.832 175.766 174.900 0.056 0.000 1.551 68 G CA 1.143 46.231 45.100 -0.021 0.000 1.061 68 G HN 2.297 nan 8.290 nan 0.000 0.624 69 T N -2.136 112.371 114.554 -0.079 0.000 3.004 69 T HA 0.478 4.828 4.350 -0.000 0.000 0.266 69 T C 0.072 174.767 174.700 -0.008 0.000 0.986 69 T CA 1.242 63.386 62.100 0.073 0.000 0.902 69 T CB 0.894 69.790 68.868 0.047 0.000 1.118 69 T HN 0.630 nan 8.240 nan 0.000 0.522 70 D N 0.456 120.633 120.400 -0.372 0.000 2.425 70 D HA 0.572 5.212 4.640 -0.000 0.000 0.240 70 D C -1.350 174.618 176.300 -0.553 0.000 1.080 70 D CA -0.592 53.250 54.000 -0.264 0.000 0.836 70 D CB 0.741 41.445 40.800 -0.161 0.000 1.125 70 D HN 0.158 nan 8.370 nan 0.000 0.525 71 F N 1.181 121.204 119.950 0.122 0.000 2.577 71 F HA 0.619 5.146 4.527 -0.000 0.000 0.318 71 F C 0.244 176.225 175.800 0.302 0.000 1.065 71 F CA -0.767 57.362 58.000 0.215 0.000 0.929 71 F CB 2.596 41.748 39.000 0.254 0.000 1.237 71 F HN 0.012 nan 8.300 nan 0.000 0.468 72 T N 2.828 117.636 114.554 0.423 0.000 2.921 72 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 72 T C -1.659 172.934 174.700 -0.178 0.000 1.013 72 T CA -0.433 61.757 62.100 0.150 0.000 0.990 72 T CB 1.660 70.548 68.868 0.034 0.000 1.023 72 T HN 0.452 nan 8.240 nan 0.000 0.447 73 L N 3.256 124.070 121.223 -0.682 0.000 2.272 73 L HA 0.719 5.059 4.340 -0.000 0.000 0.289 73 L C -0.435 176.130 176.870 -0.508 0.000 1.032 73 L CA 0.127 54.358 54.840 -1.014 0.000 0.810 73 L CB 1.078 42.035 42.059 -1.838 0.000 1.205 73 L HN 0.571 nan 8.230 nan 0.000 0.422 74 S N 4.459 119.964 115.700 -0.324 0.000 2.472 74 S HA 0.742 5.212 4.470 -0.000 0.000 0.303 74 S C -0.602 173.868 174.600 -0.217 0.000 1.099 74 S CA -0.489 57.574 58.200 -0.229 0.000 1.077 74 S CB 1.429 64.535 63.200 -0.156 0.000 1.031 74 S HN 0.416 nan 8.310 nan 0.000 0.487 75 I N 2.757 123.173 120.570 -0.257 0.000 2.448 75 I HA 0.366 4.536 4.170 -0.000 0.000 0.281 75 I C -0.502 175.440 176.117 -0.292 0.000 1.027 75 I CA -1.217 59.871 61.300 -0.352 0.000 1.111 75 I CB 0.629 38.387 38.000 -0.404 0.000 1.236 75 I HN 0.705 nan 8.210 nan 0.000 0.452 76 N N 2.824 121.360 118.700 -0.274 0.000 2.420 76 N HA 0.474 5.214 4.740 -0.000 0.000 0.249 76 N C -0.077 175.311 175.510 -0.202 0.000 1.033 76 N CA -0.150 52.783 53.050 -0.196 0.000 0.944 76 N CB 0.925 39.324 38.487 -0.147 0.000 1.113 76 N HN 0.724 nan 8.380 nan 0.000 0.502 77 S N 0.178 115.779 115.700 -0.165 0.000 3.877 77 S HA -0.126 4.344 4.470 -0.000 0.000 0.520 77 S C -0.031 174.459 174.600 -0.183 0.000 0.778 77 S CA -0.335 57.782 58.200 -0.138 0.000 1.362 77 S CB -1.038 62.096 63.200 -0.111 0.000 0.850 77 S HN 0.389 nan 8.310 nan 0.000 0.695 78 V N 2.618 122.414 119.914 -0.197 0.000 2.617 78 V HA 0.024 4.144 4.120 -0.000 0.000 0.304 78 V C 1.130 177.121 176.094 -0.171 0.000 1.040 78 V CA 0.713 62.859 62.300 -0.256 0.000 1.149 78 V CB 0.526 32.163 31.823 -0.310 0.000 0.914 78 V HN 0.610 nan 8.190 nan 0.000 0.487 79 E N 2.202 122.305 120.200 -0.162 0.000 2.250 79 E HA 0.207 4.557 4.350 -0.000 0.000 0.265 79 E C 1.208 177.836 176.600 0.046 0.000 1.033 79 E CA 0.297 56.675 56.400 -0.037 0.000 0.888 79 E CB 1.428 31.116 29.700 -0.020 0.000 1.151 79 E HN 0.888 nan 8.360 nan 0.000 0.412 80 T N -1.063 113.595 114.554 0.173 0.000 2.849 80 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 80 T C 1.212 176.109 174.700 0.328 0.000 1.066 80 T CA 1.373 63.674 62.100 0.335 0.000 1.130 80 T CB -0.040 68.945 68.868 0.196 0.000 0.864 80 T HN 0.552 nan 8.240 nan 0.000 0.481 81 E N 1.022 121.333 120.200 0.185 0.000 2.489 81 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 81 E C 0.424 177.127 176.600 0.172 0.000 1.057 81 E CA 0.290 56.795 56.400 0.175 0.000 0.866 81 E CB -0.163 29.614 29.700 0.128 0.000 0.916 81 E HN 0.490 nan 8.360 nan 0.000 0.500 82 D N 0.478 120.932 120.400 0.090 0.000 2.339 82 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 82 D C -0.257 176.062 176.300 0.032 0.000 1.050 82 D CA 0.025 54.075 54.000 0.082 0.000 0.856 82 D CB -0.202 40.589 40.800 -0.016 0.000 0.922 82 D HN 0.120 nan 8.370 nan 0.000 0.518 83 F N 0.827 120.897 119.950 0.200 0.000 2.443 83 F HA 0.470 4.997 4.527 -0.000 0.000 0.353 83 F C 1.593 177.488 175.800 0.158 0.000 1.101 83 F CA 0.404 58.520 58.000 0.194 0.000 1.226 83 F CB 1.262 40.339 39.000 0.128 0.000 1.140 83 F HN -0.042 nan 8.300 nan 0.000 0.557 84 G N 2.320 111.313 108.800 0.323 0.000 2.398 84 G HA2 0.217 4.177 3.960 -0.000 0.000 0.251 84 G HA3 0.217 4.177 3.960 -0.000 0.000 0.251 84 G C -1.533 173.425 174.900 0.096 0.000 1.277 84 G CA -1.169 44.024 45.100 0.155 0.000 0.927 84 G HN 0.385 nan 8.290 nan 0.000 0.477 85 M N 0.087 119.657 119.600 -0.049 0.000 2.423 85 M HA 0.668 5.148 4.480 -0.000 0.000 0.335 85 M C -1.439 174.660 176.300 -0.336 0.000 1.177 85 M CA -0.441 54.797 55.300 -0.103 0.000 1.038 85 M CB 1.954 34.545 32.600 -0.015 0.000 1.641 85 M HN 0.451 nan 8.290 nan 0.000 0.455 86 Y N 1.377 121.604 120.300 -0.120 0.000 2.373 86 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 86 Y C -1.120 174.749 175.900 -0.051 0.000 0.979 86 Y CA -0.560 57.590 58.100 0.084 0.000 1.080 86 Y CB 1.461 40.015 38.460 0.157 0.000 1.190 86 Y HN 0.465 nan 8.280 nan 0.000 0.446 87 F N 1.830 122.025 119.950 0.409 0.000 2.563 87 F HA 0.678 5.205 4.527 -0.000 0.000 0.316 87 F C -0.241 175.669 175.800 0.184 0.000 1.076 87 F CA -1.248 56.927 58.000 0.291 0.000 0.921 87 F CB 1.446 40.593 39.000 0.245 0.000 1.209 87 F HN 0.524 nan 8.300 nan 0.000 0.462 88 c N 1.032 119.658 118.600 0.043 0.000 2.454 88 c HA 0.841 5.411 4.570 -0.000 0.000 0.336 88 c C -0.761 173.199 174.090 -0.217 0.000 1.189 88 c CA -0.659 55.366 56.329 -0.507 0.000 1.877 88 c CB 1.419 43.241 42.510 -1.147 0.000 2.348 88 c HN 0.873 nan 8.230 nan 0.000 0.508 89 Q N 1.630 121.218 119.800 -0.354 0.000 2.331 89 Q HA 0.490 4.830 4.340 -0.000 0.000 0.272 89 Q C -1.434 174.286 176.000 -0.466 0.000 1.062 89 Q CA -0.045 55.470 55.803 -0.479 0.000 0.806 89 Q CB 2.332 30.676 28.738 -0.656 0.000 1.312 89 Q HN 0.974 nan 8.270 nan 0.000 0.431 90 Q N 0.738 120.271 119.800 -0.444 0.000 2.235 90 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 90 Q C -0.372 175.407 176.000 -0.367 0.000 0.951 90 Q CA -0.355 55.209 55.803 -0.398 0.000 0.890 90 Q CB 1.829 30.388 28.738 -0.298 0.000 1.279 90 Q HN 0.536 nan 8.270 nan 0.000 0.444 91 S N 0.701 116.200 115.700 -0.334 0.000 2.846 91 S HA 0.125 4.595 4.470 -0.000 0.000 0.249 91 S C 0.558 175.137 174.600 -0.034 0.000 1.028 91 S CA -0.283 57.639 58.200 -0.464 0.000 1.043 91 S CB -0.256 62.645 63.200 -0.499 0.000 0.990 91 S HN 0.725 nan 8.310 nan 0.000 0.564 92 N N 1.967 120.668 118.700 0.002 0.000 2.142 92 N HA 0.002 4.742 4.740 -0.000 0.000 0.186 92 N C -0.272 175.330 175.510 0.154 0.000 1.023 92 N CA 0.957 54.055 53.050 0.080 0.000 0.852 92 N CB 0.226 38.735 38.487 0.037 0.000 0.998 92 N HN 0.422 nan 8.380 nan 0.000 0.424 93 S N -0.782 115.024 115.700 0.178 0.000 2.549 93 S HA 0.271 4.741 4.470 -0.000 0.000 0.280 93 S C -1.310 173.465 174.600 0.292 0.000 1.109 93 S CA -0.759 57.566 58.200 0.209 0.000 0.905 93 S CB 2.044 65.310 63.200 0.109 0.000 1.081 93 S HN 0.251 nan 8.310 nan 0.000 0.477 94 W N 5.136 126.483 121.300 0.078 0.000 2.365 94 W HA 0.394 5.054 4.660 -0.000 0.000 0.316 94 W C -2.439 174.072 176.519 -0.014 0.000 1.164 94 W CA -1.811 55.521 57.345 -0.022 0.000 1.204 94 W CB 0.712 30.104 29.460 -0.114 0.000 1.213 94 W HN 0.470 nan 8.180 nan 0.000 0.539 95 P HA 0.118 nan 4.420 nan 0.000 0.275 95 P C -1.014 175.883 177.300 -0.670 0.000 1.228 95 P CA 0.092 62.262 63.100 -1.551 0.000 0.786 95 P CB 0.991 31.995 31.700 -1.160 0.000 0.927 96 Y N 0.877 120.712 120.300 -0.776 0.000 2.480 96 Y HA 0.206 4.756 4.550 -0.000 0.000 0.338 96 Y C 1.472 177.144 175.900 -0.381 0.000 1.220 96 Y CA -0.257 57.630 58.100 -0.354 0.000 1.430 96 Y CB 0.836 39.181 38.460 -0.191 0.000 1.311 96 Y HN 0.413 nan 8.280 nan 0.000 0.575 97 T N -0.218 114.224 114.554 -0.187 0.000 2.903 97 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 97 T C -1.083 173.449 174.700 -0.280 0.000 1.093 97 T CA -0.931 61.072 62.100 -0.162 0.000 1.002 97 T CB 1.415 70.225 68.868 -0.097 0.000 1.127 97 T HN 0.286 nan 8.240 nan 0.000 0.488 98 F N 0.402 120.311 119.950 -0.068 0.000 2.470 98 F HA 0.720 5.247 4.527 -0.000 0.000 0.329 98 F C 1.250 177.053 175.800 0.005 0.000 1.072 98 F CA -0.503 57.471 58.000 -0.045 0.000 0.989 98 F CB 1.566 40.521 39.000 -0.076 0.000 1.193 98 F HN 1.009 nan 8.300 nan 0.000 0.481 99 G N -0.044 108.905 108.800 0.248 0.000 2.580 99 G HA2 0.389 4.349 3.960 -0.000 0.000 0.278 99 G HA3 0.389 4.349 3.960 -0.000 0.000 0.278 99 G C 0.944 176.015 174.900 0.285 0.000 1.212 99 G CA -0.297 44.908 45.100 0.175 0.000 0.939 99 G HN 0.922 nan 8.290 nan 0.000 0.513 100 G N -1.333 107.574 108.800 0.179 0.000 2.598 100 G HA2 0.451 4.411 3.960 -0.000 0.000 0.215 100 G HA3 0.451 4.411 3.960 -0.000 0.000 0.215 100 G C 1.029 176.000 174.900 0.118 0.000 1.131 100 G CA 0.985 46.189 45.100 0.174 0.000 0.785 100 G HN 1.981 nan 8.290 nan 0.000 0.539 101 G N -1.834 106.956 108.800 -0.016 0.000 2.705 101 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 101 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 101 G C -0.537 174.228 174.900 -0.225 0.000 1.285 101 G CA -0.317 44.488 45.100 -0.491 0.000 0.800 101 G HN 0.590 nan 8.290 nan 0.000 0.611 102 T N 2.314 116.763 114.554 -0.176 0.000 2.848 102 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 102 T C 0.140 174.855 174.700 0.025 0.000 0.995 102 T CA -0.646 61.448 62.100 -0.011 0.000 0.970 102 T CB 1.499 70.417 68.868 0.084 0.000 0.976 102 T HN 0.598 nan 8.240 nan 0.000 0.441 103 K N 2.756 123.182 120.400 0.045 0.000 2.234 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.277 103 K C -0.909 175.797 176.600 0.176 0.000 1.038 103 K CA -0.849 55.500 56.287 0.104 0.000 0.888 103 K CB 0.839 33.384 32.500 0.074 0.000 1.091 103 K HN 0.193 nan 8.250 nan 0.000 0.467 104 L N 4.378 125.765 121.223 0.273 0.000 2.255 104 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 104 L C 0.171 177.327 176.870 0.476 0.000 1.046 104 L CA 0.337 55.364 54.840 0.312 0.000 0.816 104 L CB 0.785 43.016 42.059 0.286 0.000 1.197 104 L HN 0.758 nan 8.230 nan 0.000 0.427 105 E N 3.830 124.295 120.200 0.442 0.000 2.281 105 E HA 0.443 4.793 4.350 -0.000 0.000 0.262 105 E C -1.180 175.570 176.600 0.251 0.000 0.933 105 E CA -0.632 55.989 56.400 0.370 0.000 0.809 105 E CB 2.425 32.305 29.700 0.299 0.000 1.242 105 E HN 0.234 nan 8.360 nan 0.000 0.418 106 I N 2.267 122.714 120.570 -0.205 0.000 2.395 106 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 106 I C 0.614 176.697 176.117 -0.056 0.000 1.023 106 I CA -0.549 60.490 61.300 -0.434 0.000 1.350 106 I CB 0.594 38.167 38.000 -0.712 0.000 1.409 106 I HN 0.528 nan 8.210 nan 0.000 0.507 107 K N 6.007 126.398 120.400 -0.015 0.000 2.143 107 K HA 0.675 4.995 4.320 -0.000 0.000 0.272 107 K C 0.024 176.473 176.600 -0.251 0.000 1.001 107 K CA -0.521 55.761 56.287 -0.009 0.000 0.915 107 K CB 0.897 33.447 32.500 0.082 0.000 1.047 107 K HN 0.919 nan 8.250 nan 0.000 0.458 108 R N 1.305 121.458 120.500 -0.579 0.000 2.781 108 R HA 0.581 4.921 4.340 -0.000 0.000 0.268 108 R C -1.419 174.589 176.300 -0.487 0.000 1.047 108 R CA -1.091 54.692 56.100 -0.528 0.000 0.925 108 R CB 0.528 30.482 30.300 -0.577 0.000 1.246 108 R HN 0.489 nan 8.270 nan 0.000 0.456 109 A N 0.971 123.642 122.820 -0.248 0.000 2.445 109 A HA 0.222 4.542 4.320 -0.000 0.000 0.242 109 A C -0.572 177.029 177.584 0.028 0.000 1.075 109 A CA -0.155 51.838 52.037 -0.073 0.000 0.777 109 A CB -0.131 18.851 19.000 -0.030 0.000 1.013 109 A HN 0.635 nan 8.150 nan 0.000 0.493 110 D N 0.317 120.829 120.400 0.187 0.000 2.423 110 D HA 0.465 5.105 4.640 -0.000 0.000 0.238 110 D C 0.079 176.539 176.300 0.266 0.000 1.142 110 D CA 1.411 55.617 54.000 0.344 0.000 0.884 110 D CB 1.018 41.979 40.800 0.269 0.000 1.199 110 D HN 0.775 nan 8.370 nan 0.000 0.438 111 A N 0.818 123.846 122.820 0.346 0.000 2.437 111 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 111 A C -0.465 177.247 177.584 0.213 0.000 1.038 111 A CA -0.677 51.500 52.037 0.234 0.000 0.708 111 A CB 1.317 20.428 19.000 0.185 0.000 1.251 111 A HN 0.547 nan 8.150 nan 0.000 0.409 112 A N 3.869 126.769 122.820 0.134 0.000 2.407 112 A HA 0.706 5.026 4.320 -0.000 0.000 0.248 112 A C -2.127 175.465 177.584 0.013 0.000 1.082 112 A CA -1.077 50.979 52.037 0.032 0.000 0.785 112 A CB -0.318 18.717 19.000 0.058 0.000 1.020 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.234 nan 4.420 nan 0.000 0.277 113 P C -0.593 176.732 177.300 0.040 0.000 1.240 113 P CA -0.070 63.056 63.100 0.042 0.000 0.798 113 P CB 0.850 32.461 31.700 -0.149 0.000 0.979 114 T N 1.610 116.219 114.554 0.092 0.000 2.753 114 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 114 T C 0.090 174.844 174.700 0.090 0.000 0.981 114 T CA -0.293 61.851 62.100 0.073 0.000 0.956 114 T CB 0.221 69.137 68.868 0.079 0.000 0.936 114 T HN 0.086 nan 8.240 nan 0.000 0.463 115 V N 3.604 123.549 119.914 0.053 0.000 2.472 115 V HA 0.626 4.746 4.120 -0.000 0.000 0.290 115 V C 0.101 176.232 176.094 0.060 0.000 1.037 115 V CA -0.655 61.677 62.300 0.053 0.000 0.908 115 V CB 1.704 33.514 31.823 -0.022 0.000 0.985 115 V HN 0.919 nan 8.190 nan 0.000 0.454 116 S N 3.104 118.877 115.700 0.122 0.000 2.547 116 S HA 0.746 5.216 4.470 -0.000 0.000 0.281 116 S C -0.638 173.956 174.600 -0.010 0.000 1.118 116 S CA -0.495 57.739 58.200 0.055 0.000 0.947 116 S CB 1.955 65.314 63.200 0.265 0.000 1.053 116 S HN 0.441 nan 8.310 nan 0.000 0.482 117 I N 2.637 123.044 120.570 -0.271 0.000 2.530 117 I HA 0.695 4.865 4.170 -0.000 0.000 0.297 117 I C -1.239 174.585 176.117 -0.489 0.000 1.011 117 I CA -0.821 60.397 61.300 -0.136 0.000 1.107 117 I CB 0.908 38.949 38.000 0.068 0.000 1.285 117 I HN 0.721 nan 8.210 nan 0.000 0.436 118 F N 4.859 124.861 119.950 0.087 0.000 2.547 118 F HA 0.661 5.188 4.527 -0.000 0.000 0.316 118 F C -2.266 173.478 175.800 -0.093 0.000 1.121 118 F CA -2.344 55.636 58.000 -0.033 0.000 0.911 118 F CB 2.142 41.117 39.000 -0.041 0.000 1.179 118 F HN 0.280 nan 8.300 nan 0.000 0.443 119 P HA 0.312 nan 4.420 nan 0.000 0.276 119 P C -2.782 174.389 177.300 -0.215 0.000 1.261 119 P CA -1.801 61.071 63.100 -0.381 0.000 0.800 119 P CB 0.478 31.712 31.700 -0.776 0.000 1.066 120 P HA 0.048 nan 4.420 nan 0.000 0.268 120 P C 0.230 177.410 177.300 -0.200 0.000 1.205 120 P CA 0.289 63.191 63.100 -0.329 0.000 0.771 120 P CB 0.152 31.493 31.700 -0.598 0.000 0.858 121 S N 0.546 116.164 115.700 -0.137 0.000 2.603 121 S HA 0.111 4.581 4.470 -0.000 0.000 0.268 121 S C 1.426 175.981 174.600 -0.074 0.000 1.317 121 S CA 0.141 58.290 58.200 -0.085 0.000 1.012 121 S CB 0.508 63.669 63.200 -0.065 0.000 0.926 121 S HN 0.478 nan 8.310 nan 0.000 0.539 122 S N 0.700 116.373 115.700 -0.045 0.000 2.423 122 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 122 S C 1.278 175.861 174.600 -0.029 0.000 1.014 122 S CA 1.019 59.202 58.200 -0.028 0.000 0.965 122 S CB -0.715 62.477 63.200 -0.014 0.000 0.785 122 S HN 0.794 nan 8.310 nan 0.000 0.495 123 E N 1.601 121.780 120.200 -0.034 0.000 2.047 123 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 123 E C 2.258 178.835 176.600 -0.039 0.000 0.987 123 E CA 1.341 57.722 56.400 -0.031 0.000 0.799 123 E CB -0.351 29.330 29.700 -0.031 0.000 0.752 123 E HN 0.758 nan 8.360 nan 0.000 0.449 124 Q N 0.410 120.177 119.800 -0.056 0.000 2.119 124 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 124 Q C 2.077 178.040 176.000 -0.061 0.000 0.972 124 Q CA 1.022 56.785 55.803 -0.066 0.000 0.847 124 Q CB -0.038 28.643 28.738 -0.095 0.000 0.903 124 Q HN 0.292 nan 8.270 nan 0.000 0.433 125 L N -0.058 121.127 121.223 -0.062 0.000 2.083 125 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 125 L C 2.449 179.312 176.870 -0.011 0.000 1.083 125 L CA 1.498 56.317 54.840 -0.035 0.000 0.752 125 L CB -0.558 41.491 42.059 -0.017 0.000 0.899 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 T N -0.893 113.653 114.554 -0.013 0.000 2.833 126 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 126 T C 1.919 176.615 174.700 -0.008 0.000 1.054 126 T CA 1.593 63.689 62.100 -0.006 0.000 1.135 126 T CB -0.183 68.680 68.868 -0.008 0.000 0.869 126 T HN 0.522 nan 8.240 nan 0.000 0.466 127 S N 0.091 115.782 115.700 -0.016 0.000 2.593 127 S HA 0.357 4.827 4.470 -0.000 0.000 0.217 127 S C 1.709 176.301 174.600 -0.013 0.000 0.966 127 S CA 0.549 58.739 58.200 -0.016 0.000 0.914 127 S CB -0.142 63.045 63.200 -0.022 0.000 0.776 127 S HN 0.682 nan 8.310 nan 0.000 0.523 128 G N -0.313 108.481 108.800 -0.010 0.000 2.141 128 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.242 128 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.242 128 G C 0.297 175.191 174.900 -0.010 0.000 0.982 128 G CA -0.222 44.877 45.100 -0.002 0.000 0.662 128 G HN 1.141 nan 8.290 nan 0.000 0.527 129 G N -1.227 107.554 108.800 -0.031 0.000 2.568 129 G HA2 0.917 4.877 3.960 -0.000 0.000 0.313 129 G HA3 0.917 4.877 3.960 -0.000 0.000 0.313 129 G C -0.385 174.457 174.900 -0.096 0.000 1.227 129 G CA -0.166 44.903 45.100 -0.052 0.000 0.979 129 G HN 1.732 nan 8.290 nan 0.000 0.486 130 A N 0.393 123.132 122.820 -0.135 0.000 2.667 130 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 130 A C -0.371 177.046 177.584 -0.278 0.000 1.123 130 A CA -0.404 51.470 52.037 -0.272 0.000 0.832 130 A CB 0.761 19.568 19.000 -0.322 0.000 1.396 130 A HN 0.709 nan 8.150 nan 0.000 0.401 131 S N 0.743 116.287 115.700 -0.260 0.000 2.462 131 S HA 0.605 5.075 4.470 -0.000 0.000 0.294 131 S C -0.041 174.418 174.600 -0.234 0.000 1.144 131 S CA -0.474 57.589 58.200 -0.228 0.000 1.088 131 S CB 1.492 64.591 63.200 -0.169 0.000 1.009 131 S HN 0.661 nan 8.310 nan 0.000 0.484 132 V N 4.065 123.842 119.914 -0.229 0.000 2.370 132 V HA 0.446 4.566 4.120 -0.000 0.000 0.283 132 V C -0.243 175.855 176.094 0.007 0.000 1.023 132 V CA -0.653 61.603 62.300 -0.073 0.000 0.857 132 V CB 1.356 33.151 31.823 -0.047 0.000 0.985 132 V HN 0.657 nan 8.190 nan 0.000 0.443 133 V N 3.812 123.804 119.914 0.129 0.000 2.483 133 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 133 V C -0.187 176.002 176.094 0.158 0.000 1.035 133 V CA -0.475 61.852 62.300 0.044 0.000 0.896 133 V CB 1.820 33.501 31.823 -0.237 0.000 0.986 133 V HN 0.994 nan 8.190 nan 0.000 0.447 134 c N 6.069 124.702 118.600 0.054 0.000 2.397 134 c HA 0.732 5.302 4.570 -0.000 0.000 0.325 134 c C -0.865 173.160 174.090 -0.108 0.000 1.201 134 c CA -0.665 55.672 56.329 0.013 0.000 1.377 134 c CB -0.180 42.310 42.510 -0.034 0.000 2.038 134 c HN 0.682 nan 8.230 nan 0.000 0.457 135 F N 5.685 125.757 119.950 0.204 0.000 2.421 135 F HA 0.708 5.235 4.527 -0.000 0.000 0.337 135 F C -0.042 175.821 175.800 0.106 0.000 1.105 135 F CA -0.891 57.198 58.000 0.148 0.000 1.049 135 F CB 1.412 40.519 39.000 0.179 0.000 1.139 135 F HN 0.292 nan 8.300 nan 0.000 0.479 136 L N 4.777 126.187 121.223 0.312 0.000 2.401 136 L HA 0.425 4.765 4.340 -0.000 0.000 0.263 136 L C -0.686 176.416 176.870 0.387 0.000 1.004 136 L CA -0.369 54.605 54.840 0.223 0.000 0.881 136 L CB 0.641 42.733 42.059 0.055 0.000 1.219 136 L HN 0.440 nan 8.230 nan 0.000 0.441 137 N N 1.706 120.589 118.700 0.304 0.000 2.430 137 N HA 0.356 5.096 4.740 -0.000 0.000 0.298 137 N C -0.249 175.398 175.510 0.229 0.000 1.130 137 N CA -0.881 52.317 53.050 0.247 0.000 0.894 137 N CB 1.219 39.775 38.487 0.115 0.000 1.209 137 N HN 0.411 nan 8.380 nan 0.000 0.503 138 N N -0.329 118.428 118.700 0.095 0.000 2.667 138 N HA -0.217 4.523 4.740 -0.000 0.000 0.263 138 N C -1.275 174.306 175.510 0.118 0.000 1.038 138 N CA 0.647 53.716 53.050 0.031 0.000 0.749 138 N CB -1.499 37.007 38.487 0.032 0.000 0.892 138 N HN 0.467 nan 8.380 nan 0.000 0.546 139 F N -1.887 118.121 119.950 0.096 0.000 2.575 139 F HA 0.858 5.385 4.527 -0.000 0.000 0.330 139 F C -0.283 175.681 175.800 0.274 0.000 1.056 139 F CA -1.475 56.558 58.000 0.055 0.000 0.964 139 F CB 1.330 40.208 39.000 -0.202 0.000 1.258 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 1.939 122.484 120.300 0.409 0.000 2.474 140 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 140 Y C -2.957 173.241 175.900 0.496 0.000 1.160 140 Y CA -2.361 55.992 58.100 0.421 0.000 1.056 140 Y CB 2.277 40.879 38.460 0.237 0.000 1.330 140 Y HN 0.535 nan 8.280 nan 0.000 0.447 141 P HA 0.073 nan 4.420 nan 0.000 0.275 141 P C -0.266 176.937 177.300 -0.162 0.000 1.270 141 P CA 0.052 62.660 63.100 -0.820 0.000 0.791 141 P CB 0.992 32.358 31.700 -0.558 0.000 1.089 142 K N -0.673 119.431 120.400 -0.494 0.000 2.211 142 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 142 K C 0.401 177.006 176.600 0.008 0.000 1.050 142 K CA 0.767 56.768 56.287 -0.477 0.000 0.945 142 K CB -0.627 31.106 32.500 -1.278 0.000 0.732 142 K HN 0.204 nan 8.250 nan 0.000 0.451 143 D N 1.341 121.697 120.400 -0.075 0.000 2.450 143 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 143 D C -1.262 175.080 176.300 0.070 0.000 1.162 143 D CA 0.081 54.061 54.000 -0.035 0.000 0.879 143 D CB 0.715 41.455 40.800 -0.101 0.000 1.163 143 D HN 0.105 nan 8.370 nan 0.000 0.472 144 I N 3.155 123.769 120.570 0.073 0.000 2.882 144 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 144 I C -1.671 174.474 176.117 0.047 0.000 1.462 144 I CA -0.887 60.438 61.300 0.041 0.000 1.000 144 I CB 1.882 39.796 38.000 -0.144 0.000 1.340 144 I HN 0.666 nan 8.210 nan 0.000 0.462 145 N N 3.160 121.865 118.700 0.008 0.000 2.314 145 N HA 0.767 5.507 4.740 -0.000 0.000 0.294 145 N C -1.674 173.826 175.510 -0.017 0.000 1.029 145 N CA -0.307 52.757 53.050 0.022 0.000 0.845 145 N CB 2.129 40.620 38.487 0.007 0.000 1.321 145 N HN 0.558 nan 8.380 nan 0.000 0.481 146 V N 3.001 122.917 119.914 0.004 0.000 2.495 146 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 146 V C -0.287 175.777 176.094 -0.050 0.000 1.031 146 V CA -0.772 61.485 62.300 -0.072 0.000 0.871 146 V CB 1.458 33.238 31.823 -0.070 0.000 0.988 146 V HN 0.646 nan 8.190 nan 0.000 0.432 147 K N 3.518 123.836 120.400 -0.136 0.000 2.397 147 K HA 0.488 4.808 4.320 -0.000 0.000 0.253 147 K C -1.827 174.682 176.600 -0.152 0.000 0.932 147 K CA -0.570 55.681 56.287 -0.060 0.000 0.795 147 K CB 1.626 34.101 32.500 -0.042 0.000 1.159 147 K HN 0.609 nan 8.250 nan 0.000 0.424 148 W N 3.083 124.370 121.300 -0.022 0.000 2.496 148 W HA 0.430 5.090 4.660 -0.000 0.000 0.327 148 W C -0.291 176.197 176.519 -0.051 0.000 1.086 148 W CA -0.457 56.872 57.345 -0.027 0.000 1.222 148 W CB 1.521 30.974 29.460 -0.012 0.000 1.304 148 W HN 0.264 nan 8.180 nan 0.000 0.547 149 K N 2.714 123.220 120.400 0.177 0.000 2.507 149 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 149 K C -1.399 175.174 176.600 -0.046 0.000 0.943 149 K CA -0.813 55.494 56.287 0.033 0.000 0.794 149 K CB 2.220 34.702 32.500 -0.030 0.000 1.188 149 K HN 0.148 nan 8.250 nan 0.000 0.428 150 I N 2.341 122.822 120.570 -0.148 0.000 2.389 150 I HA 0.120 4.290 4.170 -0.000 0.000 0.288 150 I C -0.069 175.865 176.117 -0.304 0.000 0.999 150 I CA -0.779 60.300 61.300 -0.369 0.000 1.129 150 I CB 0.960 38.679 38.000 -0.469 0.000 1.288 150 I HN 0.810 nan 8.210 nan 0.000 0.444 151 D N 4.244 124.467 120.400 -0.295 0.000 2.811 151 D HA -0.220 4.420 4.640 -0.000 0.000 0.231 151 D C 1.391 177.628 176.300 -0.106 0.000 1.157 151 D CA 1.958 55.864 54.000 -0.157 0.000 0.716 151 D CB -1.115 39.648 40.800 -0.062 0.000 1.077 151 D HN 1.440 nan 8.370 nan 0.000 0.428 152 G N -1.802 106.932 108.800 -0.110 0.000 2.199 152 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 152 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 152 G C 0.366 175.229 174.900 -0.062 0.000 0.982 152 G CA 0.430 45.486 45.100 -0.073 0.000 0.632 152 G HN 0.568 nan 8.290 nan 0.000 0.529 153 S N 0.525 116.179 115.700 -0.077 0.000 2.462 153 S HA 0.510 4.980 4.470 -0.000 0.000 0.294 153 S C 0.058 174.631 174.600 -0.045 0.000 1.144 153 S CA -0.523 57.642 58.200 -0.058 0.000 1.088 153 S CB 2.071 65.231 63.200 -0.067 0.000 1.009 153 S HN 0.474 nan 8.310 nan 0.000 0.484 154 E N 1.603 121.791 120.200 -0.019 0.000 2.414 154 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 154 E C -0.116 176.493 176.600 0.014 0.000 1.000 154 E CA -0.094 56.312 56.400 0.010 0.000 0.914 154 E CB 0.485 30.194 29.700 0.014 0.000 0.948 154 E HN 0.360 nan 8.360 nan 0.000 0.444 155 R N 2.989 123.523 120.500 0.055 0.000 2.480 155 R HA 0.155 4.495 4.340 -0.000 0.000 0.306 155 R C -0.057 176.281 176.300 0.064 0.000 0.958 155 R CA -0.055 56.066 56.100 0.035 0.000 0.861 155 R CB 1.046 31.353 30.300 0.012 0.000 1.171 155 R HN 0.621 nan 8.270 nan 0.000 0.445 156 Q N 1.563 121.380 119.800 0.028 0.000 2.471 156 Q HA 0.270 4.610 4.340 -0.000 0.000 0.241 156 Q C -0.272 175.727 176.000 -0.002 0.000 0.886 156 Q CA -0.198 55.626 55.803 0.035 0.000 0.953 156 Q CB 0.468 29.230 28.738 0.039 0.000 1.108 156 Q HN 0.522 nan 8.270 nan 0.000 0.575 157 N N 0.831 119.521 118.700 -0.016 0.000 2.454 157 N HA 0.099 4.839 4.740 -0.000 0.000 0.260 157 N C 0.713 176.185 175.510 -0.064 0.000 1.218 157 N CA 1.450 54.483 53.050 -0.029 0.000 0.904 157 N CB 0.993 39.467 38.487 -0.022 0.000 1.065 157 N HN 0.496 nan 8.380 nan 0.000 0.462 158 G N 0.181 108.941 108.800 -0.066 0.000 2.176 158 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 158 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 158 G C -0.177 174.629 174.900 -0.157 0.000 0.979 158 G CA 0.062 45.100 45.100 -0.103 0.000 0.641 158 G HN 0.479 nan 8.290 nan 0.000 0.530 159 V N 1.716 121.550 119.914 -0.133 0.000 2.407 159 V HA 0.675 4.795 4.120 -0.000 0.000 0.278 159 V C 0.555 176.614 176.094 -0.059 0.000 1.037 159 V CA -0.352 61.860 62.300 -0.148 0.000 0.900 159 V CB 1.583 33.363 31.823 -0.070 0.000 0.983 159 V HN 0.300 nan 8.190 nan 0.000 0.459 160 L N 5.401 126.580 121.223 -0.073 0.000 2.385 160 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 160 L C -0.504 176.313 176.870 -0.088 0.000 0.990 160 L CA -0.525 54.285 54.840 -0.050 0.000 0.821 160 L CB 2.167 44.195 42.059 -0.052 0.000 1.279 160 L HN 0.590 nan 8.230 nan 0.000 0.412 161 N N 1.184 119.793 118.700 -0.151 0.000 2.404 161 N HA 0.536 5.276 4.740 -0.000 0.000 0.297 161 N C -1.125 174.065 175.510 -0.534 0.000 1.163 161 N CA -0.465 52.322 53.050 -0.439 0.000 0.864 161 N CB 2.332 40.371 38.487 -0.748 0.000 1.247 161 N HN 0.397 nan 8.380 nan 0.000 0.510 162 S N 0.344 115.652 115.700 -0.654 0.000 2.575 162 S HA 0.578 5.048 4.470 -0.000 0.000 0.278 162 S C -1.833 172.578 174.600 -0.314 0.000 1.139 162 S CA -0.738 57.284 58.200 -0.298 0.000 0.954 162 S CB 0.645 63.800 63.200 -0.074 0.000 1.054 162 S HN 0.405 nan 8.310 nan 0.000 0.483 163 W N 3.398 124.768 121.300 0.117 0.000 2.632 163 W HA 0.356 5.016 4.660 -0.000 0.000 0.328 163 W C 0.459 177.046 176.519 0.112 0.000 1.044 163 W CA -0.802 56.627 57.345 0.140 0.000 1.225 163 W CB 1.690 31.233 29.460 0.138 0.000 1.396 163 W HN 0.753 nan 8.180 nan 0.000 0.499 164 T N -1.155 113.584 114.554 0.308 0.000 2.849 164 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 164 T C 0.091 174.915 174.700 0.207 0.000 1.004 164 T CA -0.634 61.579 62.100 0.187 0.000 1.021 164 T CB 1.501 70.427 68.868 0.097 0.000 1.013 164 T HN 0.174 nan 8.240 nan 0.000 0.527 165 D N 0.643 121.116 120.400 0.123 0.000 2.358 165 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 165 D C 0.425 176.723 176.300 -0.003 0.000 1.163 165 D CA -0.246 53.821 54.000 0.112 0.000 0.945 165 D CB 0.465 41.304 40.800 0.064 0.000 1.152 165 D HN 0.706 nan 8.370 nan 0.000 0.451 166 Q N 0.926 120.671 119.800 -0.093 0.000 2.283 166 Q HA -0.099 4.241 4.340 -0.000 0.000 0.301 166 Q C -0.259 175.548 176.000 -0.321 0.000 1.063 166 Q CA 0.152 55.623 55.803 -0.552 0.000 0.952 166 Q CB 0.473 28.930 28.738 -0.469 0.000 1.166 166 Q HN 0.242 nan 8.270 nan 0.000 0.381 167 D N 2.400 122.586 120.400 -0.358 0.000 2.434 167 D HA -0.035 4.605 4.640 -0.000 0.000 0.252 167 D C 0.151 176.349 176.300 -0.171 0.000 1.185 167 D CA 0.305 54.179 54.000 -0.210 0.000 0.886 167 D CB 1.021 41.703 40.800 -0.197 0.000 1.148 167 D HN 0.615 nan 8.370 nan 0.000 0.483 168 S N 3.409 119.041 115.700 -0.113 0.000 2.419 168 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 168 S C 1.658 176.206 174.600 -0.087 0.000 1.016 168 S CA 0.906 59.053 58.200 -0.089 0.000 0.974 168 S CB 0.235 63.402 63.200 -0.054 0.000 0.786 168 S HN 0.523 nan 8.310 nan 0.000 0.492 169 K N 0.964 121.313 120.400 -0.086 0.000 2.076 169 K HA -0.050 4.269 4.320 -0.000 0.000 0.204 169 K C 0.863 177.411 176.600 -0.086 0.000 1.051 169 K CA 1.478 57.720 56.287 -0.075 0.000 0.949 169 K CB -0.013 32.449 32.500 -0.063 0.000 0.726 169 K HN 0.430 nan 8.250 nan 0.000 0.443 170 D N -2.170 118.165 120.400 -0.109 0.000 2.538 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 170 D C -0.242 175.965 176.300 -0.155 0.000 1.297 170 D CA -0.221 53.711 54.000 -0.113 0.000 0.804 170 D CB 0.539 41.287 40.800 -0.086 0.000 1.122 170 D HN -0.139 nan 8.370 nan 0.000 0.519 171 S N -0.610 114.973 115.700 -0.195 0.000 3.476 171 S HA -0.191 4.279 4.470 -0.000 0.000 0.309 171 S C 0.710 175.153 174.600 -0.262 0.000 1.222 171 S CA 1.210 59.257 58.200 -0.255 0.000 0.922 171 S CB -2.296 60.751 63.200 -0.254 0.000 1.023 171 S HN 0.872 nan 8.310 nan 0.000 0.591 172 T N -1.557 112.853 114.554 -0.240 0.000 2.867 172 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 172 T C -0.257 174.142 174.700 -0.501 0.000 1.022 172 T CA -0.491 61.506 62.100 -0.172 0.000 0.933 172 T CB 0.817 69.634 68.868 -0.085 0.000 1.280 172 T HN 0.183 nan 8.240 nan 0.000 0.566 173 Y N -1.153 118.922 120.300 -0.376 0.000 2.545 173 Y HA 0.651 5.201 4.550 -0.000 0.000 0.348 173 Y C 0.200 175.632 175.900 -0.779 0.000 1.002 173 Y CA -0.839 56.933 58.100 -0.547 0.000 1.039 173 Y CB 2.815 40.864 38.460 -0.686 0.000 1.271 173 Y HN 0.781 nan 8.280 nan 0.000 0.467 174 S N 2.906 118.506 115.700 -0.167 0.000 2.595 174 S HA 0.762 5.232 4.470 -0.000 0.000 0.281 174 S C -1.351 173.424 174.600 0.293 0.000 1.117 174 S CA -0.881 57.362 58.200 0.072 0.000 0.873 174 S CB 2.032 65.268 63.200 0.059 0.000 1.108 174 S HN 0.661 nan 8.310 nan 0.000 0.477 175 M N 2.067 121.902 119.600 0.390 0.000 2.520 175 M HA 0.603 5.083 4.480 -0.000 0.000 0.283 175 M C -1.752 174.642 176.300 0.157 0.000 1.237 175 M CA -0.416 55.001 55.300 0.195 0.000 0.885 175 M CB 2.054 34.770 32.600 0.194 0.000 1.727 175 M HN 0.721 nan 8.290 nan 0.000 0.468 176 S N 1.847 117.554 115.700 0.013 0.000 2.500 176 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 176 S C -1.091 173.450 174.600 -0.098 0.000 1.092 176 S CA -0.616 57.620 58.200 0.060 0.000 1.030 176 S CB 1.937 65.228 63.200 0.153 0.000 1.031 176 S HN 0.727 nan 8.310 nan 0.000 0.483 177 S N 1.708 117.395 115.700 -0.022 0.000 2.561 177 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 177 S C -1.076 173.635 174.600 0.185 0.000 1.110 177 S CA -0.398 57.858 58.200 0.094 0.000 1.034 177 S CB 1.181 64.528 63.200 0.244 0.000 1.010 177 S HN 0.837 nan 8.310 nan 0.000 0.482 178 T N 4.888 119.460 114.554 0.029 0.000 2.841 178 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 178 T C -1.137 173.360 174.700 -0.339 0.000 0.991 178 T CA -0.444 61.586 62.100 -0.118 0.000 0.966 178 T CB 1.194 69.986 68.868 -0.127 0.000 0.962 178 T HN 0.520 nan 8.240 nan 0.000 0.438 179 L N 3.959 124.794 121.223 -0.646 0.000 2.262 179 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 179 L C -0.314 176.312 176.870 -0.407 0.000 1.035 179 L CA 0.141 54.536 54.840 -0.741 0.000 0.820 179 L CB 0.785 42.048 42.059 -1.327 0.000 1.204 179 L HN 0.588 nan 8.230 nan 0.000 0.424 180 T N 6.688 121.082 114.554 -0.266 0.000 2.758 180 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 180 T C -0.131 174.497 174.700 -0.120 0.000 0.981 180 T CA -0.267 61.728 62.100 -0.176 0.000 0.965 180 T CB 0.677 69.467 68.868 -0.130 0.000 0.927 180 T HN 0.467 nan 8.240 nan 0.000 0.448 181 L N 1.881 123.052 121.223 -0.088 0.000 2.257 181 L HA 0.680 5.020 4.340 -0.000 0.000 0.257 181 L C 0.856 177.724 176.870 -0.003 0.000 1.033 181 L CA -1.367 53.465 54.840 -0.014 0.000 0.835 181 L CB 1.973 44.074 42.059 0.070 0.000 1.398 181 L HN 0.612 nan 8.230 nan 0.000 0.429 182 T N -3.454 111.122 114.554 0.037 0.000 2.874 182 T HA 0.183 4.533 4.350 -0.000 0.000 0.281 182 T C 0.773 175.518 174.700 0.076 0.000 0.994 182 T CA -0.600 61.521 62.100 0.035 0.000 1.015 182 T CB 1.559 70.450 68.868 0.038 0.000 1.028 182 T HN 0.699 nan 8.240 nan 0.000 0.523 183 K N 0.208 120.645 120.400 0.062 0.000 2.063 183 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 183 K C 1.356 178.044 176.600 0.147 0.000 1.048 183 K CA 1.863 58.214 56.287 0.106 0.000 0.928 183 K CB -0.330 32.209 32.500 0.065 0.000 0.713 183 K HN 0.605 nan 8.250 nan 0.000 0.442 184 D N 0.771 121.229 120.400 0.097 0.000 2.144 184 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 184 D C 1.737 178.101 176.300 0.105 0.000 0.984 184 D CA 1.118 55.167 54.000 0.081 0.000 0.834 184 D CB -0.025 40.806 40.800 0.051 0.000 0.955 184 D HN 0.392 nan 8.370 nan 0.000 0.465 185 E N -0.518 119.768 120.200 0.144 0.000 2.047 185 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 185 E C 1.993 178.787 176.600 0.322 0.000 0.987 185 E CA 0.532 57.057 56.400 0.208 0.000 0.799 185 E CB -0.189 29.626 29.700 0.191 0.000 0.752 185 E HN 0.292 nan 8.360 nan 0.000 0.449 186 Y N 2.191 122.599 120.300 0.181 0.000 2.114 186 Y HA -0.226 4.323 4.550 -0.000 0.000 0.282 186 Y C 1.657 177.707 175.900 0.249 0.000 1.165 186 Y CA 1.771 60.007 58.100 0.226 0.000 1.148 186 Y CB -0.017 38.479 38.460 0.060 0.000 0.972 186 Y HN -0.004 nan 8.280 nan 0.000 0.504 187 E N -0.431 119.806 120.200 0.063 0.000 2.511 187 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 187 E C 1.869 178.420 176.600 -0.082 0.000 1.066 187 E CA 0.203 56.568 56.400 -0.059 0.000 0.871 187 E CB -0.038 29.681 29.700 0.032 0.000 0.863 187 E HN 0.387 nan 8.360 nan 0.000 0.520 188 R N 0.012 120.456 120.500 -0.094 0.000 2.280 188 R HA 0.057 4.397 4.340 -0.000 0.000 0.195 188 R C -0.078 175.866 176.300 -0.595 0.000 0.935 188 R CA 0.427 56.345 56.100 -0.304 0.000 1.033 188 R CB 0.314 30.415 30.300 -0.332 0.000 0.964 188 R HN 0.134 nan 8.270 nan 0.000 0.489 189 H N -2.720 116.320 119.070 -0.049 0.000 2.855 189 H HA 0.296 4.852 4.556 -0.000 0.000 0.363 189 H C -0.167 175.092 175.328 -0.115 0.000 1.185 189 H CA -0.882 55.096 56.048 -0.117 0.000 1.174 189 H CB 1.666 31.300 29.762 -0.213 0.000 1.857 189 H HN -0.161 nan 8.280 nan 0.000 0.565 190 N N -0.406 118.265 118.700 -0.049 0.000 2.684 190 N HA -0.006 4.734 4.740 -0.000 0.000 0.220 190 N C -0.398 175.071 175.510 -0.069 0.000 1.037 190 N CA 0.516 53.552 53.050 -0.023 0.000 0.975 190 N CB 0.517 38.989 38.487 -0.025 0.000 1.426 190 N HN 0.493 nan 8.380 nan 0.000 0.450 191 S N -0.258 115.302 115.700 -0.232 0.000 2.499 191 S HA 0.422 4.892 4.470 -0.000 0.000 0.279 191 S C -1.165 173.104 174.600 -0.551 0.000 1.219 191 S CA -0.560 57.482 58.200 -0.263 0.000 1.062 191 S CB 0.446 63.542 63.200 -0.172 0.000 0.978 191 S HN 0.215 nan 8.310 nan 0.000 0.489 192 Y N 1.043 121.106 120.300 -0.395 0.000 2.361 192 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 192 Y C 0.362 176.093 175.900 -0.282 0.000 0.965 192 Y CA -0.598 57.300 58.100 -0.338 0.000 1.091 192 Y CB 2.541 40.662 38.460 -0.565 0.000 1.182 192 Y HN 0.717 nan 8.280 nan 0.000 0.450 193 T N 2.288 116.851 114.554 0.015 0.000 2.893 193 T HA 0.332 4.682 4.350 -0.000 0.000 0.293 193 T C -1.409 173.126 174.700 -0.276 0.000 1.027 193 T CA -0.592 61.450 62.100 -0.097 0.000 0.988 193 T CB 1.361 70.163 68.868 -0.109 0.000 1.043 193 T HN 0.716 nan 8.240 nan 0.000 0.461 194 c N 3.897 122.208 118.600 -0.481 0.000 2.293 194 c HA 0.542 5.112 4.570 -0.000 0.000 0.323 194 c C -0.262 173.553 174.090 -0.459 0.000 1.240 194 c CA -0.467 55.349 56.329 -0.856 0.000 1.497 194 c CB -0.966 41.000 42.510 -0.906 0.000 2.171 194 c HN 0.904 nan 8.230 nan 0.000 0.465 195 E N 3.978 123.943 120.200 -0.392 0.000 2.133 195 E HA 0.586 4.936 4.350 -0.000 0.000 0.274 195 E C -0.526 175.952 176.600 -0.203 0.000 0.930 195 E CA -0.215 56.048 56.400 -0.229 0.000 0.770 195 E CB 1.839 31.445 29.700 -0.157 0.000 1.104 195 E HN 0.812 nan 8.360 nan 0.000 0.403 196 A N 2.918 125.641 122.820 -0.161 0.000 2.303 196 A HA 0.487 4.807 4.320 -0.000 0.000 0.320 196 A C -0.339 177.194 177.584 -0.085 0.000 1.192 196 A CA -0.584 51.369 52.037 -0.140 0.000 0.821 196 A CB 1.081 19.981 19.000 -0.167 0.000 1.188 196 A HN 0.475 nan 8.150 nan 0.000 0.492 197 T N 3.389 117.907 114.554 -0.059 0.000 2.758 197 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 197 T C -0.597 174.116 174.700 0.022 0.000 0.981 197 T CA -0.059 62.028 62.100 -0.022 0.000 0.965 197 T CB 0.195 69.046 68.868 -0.028 0.000 0.927 197 T HN 0.715 nan 8.240 nan 0.000 0.448 198 H N 1.817 120.836 119.070 -0.085 0.000 2.961 198 H HA 0.328 4.884 4.556 -0.000 0.000 0.371 198 H C 0.807 176.115 175.328 -0.033 0.000 1.190 198 H CA -0.713 55.287 56.048 -0.080 0.000 1.138 198 H CB 1.976 31.668 29.762 -0.116 0.000 1.816 198 H HN 0.571 nan 8.280 nan 0.000 0.551 199 K N 0.904 120.947 120.400 -0.596 0.000 2.173 199 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 199 K C 1.434 177.973 176.600 -0.102 0.000 1.046 199 K CA 2.350 58.437 56.287 -0.333 0.000 0.929 199 K CB -0.071 32.188 32.500 -0.402 0.000 0.720 199 K HN 0.692 nan 8.250 nan 0.000 0.453 200 T N -1.713 112.881 114.554 0.068 0.000 2.849 200 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 200 T C 0.923 175.681 174.700 0.096 0.000 1.066 200 T CA 0.906 63.107 62.100 0.168 0.000 1.130 200 T CB -0.303 68.749 68.868 0.307 0.000 0.864 200 T HN 0.275 nan 8.240 nan 0.000 0.481 201 S N -1.019 114.725 115.700 0.073 0.000 2.541 201 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 201 S C 0.505 175.115 174.600 0.017 0.000 1.133 201 S CA -0.245 57.978 58.200 0.040 0.000 0.876 201 S CB 1.631 64.856 63.200 0.040 0.000 1.105 201 S HN 0.071 nan 8.310 nan 0.000 0.470 202 T N 1.259 115.818 114.554 0.007 0.000 3.035 202 T HA 0.122 4.472 4.350 -0.000 0.000 0.268 202 T C 0.550 175.247 174.700 -0.005 0.000 1.109 202 T CA 1.066 63.164 62.100 -0.002 0.000 1.119 202 T CB -0.680 68.186 68.868 -0.003 0.000 0.900 202 T HN 0.835 nan 8.240 nan 0.000 0.503 203 S N 2.466 118.165 115.700 -0.002 0.000 2.451 203 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 203 S C -2.844 171.749 174.600 -0.011 0.000 1.116 203 S CA -1.535 56.660 58.200 -0.008 0.000 1.093 203 S CB 1.419 64.614 63.200 -0.008 0.000 1.017 203 S HN 0.161 nan 8.310 nan 0.000 0.482 204 P HA 0.178 nan 4.420 nan 0.000 0.269 204 P C -0.548 176.728 177.300 -0.041 0.000 1.209 204 P CA -0.428 62.651 63.100 -0.035 0.000 0.776 204 P CB 0.328 31.999 31.700 -0.048 0.000 0.876 205 I N 2.720 123.259 120.570 -0.052 0.000 2.352 205 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 205 I C 0.367 176.436 176.117 -0.080 0.000 1.036 205 I CA -0.442 60.825 61.300 -0.055 0.000 1.336 205 I CB 0.644 38.609 38.000 -0.058 0.000 1.407 205 I HN 0.116 nan 8.210 nan 0.000 0.497 206 V N 6.632 126.504 119.914 -0.070 0.000 2.384 206 V HA 0.532 4.652 4.120 -0.000 0.000 0.287 206 V C 0.092 176.140 176.094 -0.078 0.000 1.020 206 V CA -0.853 61.394 62.300 -0.087 0.000 0.850 206 V CB 1.470 33.251 31.823 -0.071 0.000 0.987 206 V HN 0.683 nan 8.190 nan 0.000 0.436 207 K N 3.221 123.559 120.400 -0.103 0.000 2.316 207 K HA 0.870 5.190 4.320 -0.000 0.000 0.251 207 K C -0.409 176.154 176.600 -0.063 0.000 0.934 207 K CA -0.333 55.911 56.287 -0.072 0.000 0.802 207 K CB 2.336 34.788 32.500 -0.080 0.000 1.171 207 K HN 0.946 nan 8.250 nan 0.000 0.426 208 S N 0.648 116.350 115.700 0.004 0.000 2.636 208 S HA 0.783 5.253 4.470 -0.000 0.000 0.266 208 S C -1.241 173.447 174.600 0.147 0.000 1.147 208 S CA -1.032 57.174 58.200 0.010 0.000 0.815 208 S CB 1.055 64.217 63.200 -0.062 0.000 1.119 208 S HN 0.524 nan 8.310 nan 0.000 0.470 209 F N -1.071 118.938 119.950 0.098 0.000 2.713 209 F HA 0.771 5.298 4.527 0.000 0.000 0.311 209 F C -1.730 174.162 175.800 0.153 0.000 1.141 209 F CA -0.986 57.073 58.000 0.097 0.000 0.939 209 F CB 0.954 40.006 39.000 0.087 0.000 1.325 209 F HN 0.567 nan 8.300 nan 0.000 0.453 210 N N 1.708 120.620 118.700 0.354 0.000 2.342 210 N HA 0.361 5.101 4.740 -0.000 0.000 0.293 210 N C 0.456 176.192 175.510 0.376 0.000 1.026 210 N CA -0.712 52.484 53.050 0.244 0.000 0.857 210 N CB 2.547 41.107 38.487 0.121 0.000 1.256 210 N HN 0.715 nan 8.380 nan 0.000 0.484 211 R N 0.955 121.667 120.500 0.354 0.000 2.154 211 R HA -0.176 4.164 4.340 -0.000 0.000 0.248 211 R C -0.140 176.252 176.300 0.154 0.000 1.155 211 R CA 1.473 57.736 56.100 0.271 0.000 0.979 211 R CB -0.180 30.172 30.300 0.086 0.000 0.869 211 R HN 0.625 nan 8.270 nan 0.000 0.452 212 N N -0.024 118.744 118.700 0.112 0.000 2.904 212 N HA 0.092 4.832 4.740 -0.000 0.000 0.257 212 N C -0.848 174.700 175.510 0.065 0.000 1.363 212 N CA -0.493 52.600 53.050 0.072 0.000 0.856 212 N CB 1.096 39.608 38.487 0.041 0.000 1.166 212 N HN 0.139 nan 8.380 nan 0.000 0.499 213 E N 0.609 120.853 120.200 0.073 0.000 3.055 213 E HA 0.533 4.883 4.350 -0.000 0.000 0.224 213 E C -0.684 175.969 176.600 0.088 0.000 0.662 213 E CA -0.774 55.680 56.400 0.089 0.000 1.557 213 E CB 0.832 30.585 29.700 0.089 0.000 1.888 213 E HN 0.425 nan 8.360 nan 0.000 0.399 214 C N 0.000 119.343 119.300 0.071 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.055 59.018 0.061 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568