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 1cns_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVSSIVSRAQ FDRMLLHRND GAcQAKGFYT YDAFVAAAAA FSGFGTTGSA DATA SEQUENCE DVQKREVAAF LAQTSHETTG GWATAPDGAF AWGYcFKQER GASSDYcTPS DATA SEQUENCE AQWPcAPGKR YYGRGPIQLS HNYNYGPAGR AIGVDLLANP DLVATDATVS DATA SEQUENCE FKTAMWFWMT AQPPKPSSHA VIVGQWSPSG ADRAAGRVPG FGVITNIING DATA SEQUENCE GIEcGHGQDS RVADRIGFYK RYCDILGVGY GNNLDcYSQR PFA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 V N 2.789 122.684 119.914 -0.033 0.000 2.720 2 V HA -0.160 3.961 4.120 0.001 0.000 0.256 2 V C 2.380 178.497 176.094 0.037 0.000 1.082 2 V CA 2.685 64.974 62.300 -0.019 0.000 1.101 2 V CB -0.477 31.303 31.823 -0.072 0.000 0.693 2 V HN 1.083 nan 8.190 nan 0.000 0.479 3 S N -0.065 115.644 115.700 0.016 0.000 2.453 3 S HA -0.119 4.352 4.470 0.001 0.000 0.231 3 S C 1.926 176.586 174.600 0.099 0.000 1.005 3 S CA 1.180 59.434 58.200 0.089 0.000 0.949 3 S CB -0.440 62.787 63.200 0.045 0.000 0.774 3 S HN 0.802 nan 8.310 nan 0.000 0.510 4 S N 1.759 117.491 115.700 0.053 0.000 2.527 4 S HA 0.155 4.626 4.470 0.001 0.000 0.222 4 S C 1.609 176.237 174.600 0.046 0.000 0.985 4 S CA 0.330 58.555 58.200 0.043 0.000 0.921 4 S CB -0.801 62.413 63.200 0.023 0.000 0.772 4 S HN 0.852 nan 8.310 nan 0.000 0.529 5 I N -1.921 118.685 120.570 0.060 0.000 4.139 5 I HA 0.439 4.609 4.170 0.001 0.000 0.320 5 I C -0.534 175.634 176.117 0.084 0.000 1.290 5 I CA -0.373 60.962 61.300 0.058 0.000 1.253 5 I CB 0.737 38.763 38.000 0.043 0.000 1.122 5 I HN 0.007 nan 8.210 nan 0.000 0.421 6 V N 2.792 122.791 119.914 0.142 0.000 2.407 6 V HA 0.485 4.606 4.120 0.001 0.000 0.291 6 V C 0.363 176.591 176.094 0.223 0.000 1.018 6 V CA -0.489 61.920 62.300 0.182 0.000 0.842 6 V CB 0.933 32.928 31.823 0.287 0.000 0.996 6 V HN 0.436 nan 8.190 nan 0.000 0.426 7 S N 4.842 120.583 115.700 0.069 0.000 2.669 7 S HA 0.418 4.889 4.470 0.001 0.000 0.270 7 S C 1.090 175.433 174.600 -0.429 0.000 1.225 7 S CA -0.438 57.711 58.200 -0.085 0.000 0.991 7 S CB 1.557 64.702 63.200 -0.092 0.000 0.987 7 S HN 0.697 nan 8.310 nan 0.000 0.552 8 R N 0.394 120.354 120.500 -0.900 0.000 2.083 8 R HA -0.121 4.220 4.340 0.001 0.000 0.237 8 R C 2.441 178.480 176.300 -0.435 0.000 1.137 8 R CA 1.584 56.969 56.100 -1.190 0.000 0.951 8 R CB -1.213 28.562 30.300 -0.876 0.000 0.851 8 R HN 0.867 nan 8.270 nan 0.000 0.434 9 A N 0.603 123.258 122.820 -0.275 0.000 1.917 9 A HA -0.270 4.051 4.320 0.001 0.000 0.219 9 A C 2.069 179.583 177.584 -0.117 0.000 1.182 9 A CA 1.739 53.685 52.037 -0.152 0.000 0.633 9 A CB -0.582 18.349 19.000 -0.115 0.000 0.819 9 A HN 0.378 nan 8.150 nan 0.000 0.448 10 Q N -1.445 118.291 119.800 -0.107 0.000 2.050 10 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 10 Q C 1.786 177.735 176.000 -0.086 0.000 0.980 10 Q CA 1.943 57.701 55.803 -0.075 0.000 0.840 10 Q CB -0.539 28.177 28.738 -0.036 0.000 0.898 10 Q HN 0.693 nan 8.270 nan 0.000 0.424 11 F N 0.816 120.631 119.950 -0.224 0.000 2.126 11 F HA -0.245 4.283 4.527 0.001 0.000 0.299 11 F C 1.521 177.170 175.800 -0.251 0.000 1.096 11 F CA 1.778 59.630 58.000 -0.246 0.000 1.255 11 F CB -0.052 38.879 39.000 -0.116 0.000 0.997 11 F HN 0.117 nan 8.300 nan 0.000 0.479 12 D N -0.278 120.110 120.400 -0.020 0.000 2.183 12 D HA -0.126 4.515 4.640 0.001 0.000 0.203 12 D C 2.334 178.521 176.300 -0.188 0.000 0.969 12 D CA 0.793 54.734 54.000 -0.099 0.000 0.842 12 D CB -0.329 40.447 40.800 -0.039 0.000 0.957 12 D HN 0.302 nan 8.370 nan 0.000 0.484 13 R N -0.128 120.269 120.500 -0.171 0.000 2.075 13 R HA -0.001 4.340 4.340 0.001 0.000 0.232 13 R C 2.397 178.586 176.300 -0.186 0.000 1.126 13 R CA 0.841 56.844 56.100 -0.162 0.000 0.963 13 R CB 0.012 30.244 30.300 -0.113 0.000 0.858 13 R HN 0.117 nan 8.270 nan 0.000 0.435 14 M N -0.129 119.309 119.600 -0.269 0.000 2.059 14 M HA -0.156 4.325 4.480 0.001 0.000 0.259 14 M C 0.384 176.504 176.300 -0.301 0.000 1.072 14 M CA 1.166 56.249 55.300 -0.361 0.000 1.117 14 M CB -0.068 32.050 32.600 -0.804 0.000 1.320 14 M HN 0.033 nan 8.290 nan 0.000 0.408 15 L N 1.641 122.574 121.223 -0.484 0.000 2.648 15 L HA 0.067 4.408 4.340 0.001 0.000 0.238 15 L C 0.993 177.689 176.870 -0.290 0.000 1.316 15 L CA 0.269 54.878 54.840 -0.385 0.000 1.241 15 L CB -0.643 41.018 42.059 -0.662 0.000 1.499 15 L HN 0.207 nan 8.230 nan 0.000 0.411 16 L N 0.651 121.690 121.223 -0.306 0.000 2.017 16 L HA -0.154 4.187 4.340 0.001 0.000 0.208 16 L C 1.589 178.114 176.870 -0.576 0.000 1.073 16 L CA 2.089 56.646 54.840 -0.473 0.000 0.745 16 L CB -0.326 41.356 42.059 -0.627 0.000 0.894 16 L HN 0.630 nan 8.230 nan 0.000 0.432 17 H N -1.918 116.856 119.070 -0.494 0.000 2.674 17 H HA 0.181 4.738 4.556 0.001 0.000 0.274 17 H C 1.742 176.803 175.328 -0.445 0.000 1.121 17 H CA 0.061 55.665 56.048 -0.740 0.000 1.132 17 H CB 0.244 28.861 29.762 -1.908 0.000 1.606 17 H HN 0.299 nan 8.280 nan 0.000 0.558 18 R N 0.516 120.961 120.500 -0.092 0.000 2.127 18 R HA -0.088 4.252 4.340 0.001 0.000 0.238 18 R C 0.325 176.695 176.300 0.117 0.000 1.134 18 R CA 1.463 57.615 56.100 0.087 0.000 0.975 18 R CB -0.127 30.262 30.300 0.148 0.000 0.865 18 R HN 0.127 nan 8.270 nan 0.000 0.447 19 N N 0.834 119.577 118.700 0.072 0.000 2.276 19 N HA 0.085 4.826 4.740 0.001 0.000 0.212 19 N C -0.990 174.572 175.510 0.086 0.000 1.127 19 N CA 0.203 53.306 53.050 0.088 0.000 0.834 19 N CB 0.374 38.908 38.487 0.078 0.000 1.014 19 N HN 0.289 nan 8.380 nan 0.000 0.491 20 D N -1.427 119.035 120.400 0.103 0.000 2.553 20 D HA 0.532 5.173 4.640 0.001 0.000 0.249 20 D C 1.325 177.790 176.300 0.274 0.000 1.062 20 D CA -0.231 53.860 54.000 0.152 0.000 1.085 20 D CB 0.940 41.805 40.800 0.108 0.000 1.350 20 D HN 0.086 nan 8.370 nan 0.000 0.575 21 G N 0.500 109.470 108.800 0.284 0.000 2.629 21 G HA2 -0.247 3.714 3.960 0.001 0.000 0.335 21 G HA3 -0.247 3.714 3.960 0.001 0.000 0.335 21 G C 0.757 175.755 174.900 0.163 0.000 1.347 21 G CA 1.106 46.360 45.100 0.257 0.000 0.979 21 G HN 0.770 nan 8.290 nan 0.000 0.534 22 A N -1.004 121.890 122.820 0.123 0.000 2.302 22 A HA 0.445 4.765 4.320 0.001 0.000 0.219 22 A C 1.384 178.975 177.584 0.011 0.000 1.243 22 A CA 1.046 53.116 52.037 0.056 0.000 0.856 22 A CB -0.661 18.357 19.000 0.031 0.000 0.893 22 A HN 1.079 nan 8.150 nan 0.000 0.491 23 c N 0.238 118.866 118.600 0.047 0.000 2.634 23 c HA 0.038 4.609 4.570 0.001 0.000 0.417 23 c C 1.870 175.857 174.090 -0.172 0.000 1.334 23 c CA 0.340 56.598 56.329 -0.118 0.000 1.829 23 c CB 0.102 42.641 42.510 0.048 0.000 2.665 23 c HN 0.734 nan 8.230 nan 0.000 0.614 24 Q N 1.439 121.014 119.800 -0.375 0.000 2.319 24 Q HA 0.216 4.557 4.340 0.001 0.000 0.202 24 Q C 0.731 176.653 176.000 -0.129 0.000 0.896 24 Q CA 0.508 56.191 55.803 -0.200 0.000 0.942 24 Q CB 0.256 28.916 28.738 -0.131 0.000 1.083 24 Q HN 0.868 nan 8.270 nan 0.000 0.510 25 A N 1.038 123.804 122.820 -0.091 0.000 2.663 25 A HA 0.278 4.598 4.320 0.001 0.000 0.273 25 A C -0.590 177.043 177.584 0.082 0.000 0.932 25 A CA -0.579 51.425 52.037 -0.055 0.000 1.055 25 A CB 0.221 19.184 19.000 -0.063 0.000 1.206 25 A HN 0.120 nan 8.150 nan 0.000 0.485 26 K N -0.356 120.087 120.400 0.072 0.000 2.414 26 K HA 0.390 4.710 4.320 0.001 0.000 0.272 26 K C 1.289 177.969 176.600 0.133 0.000 0.993 26 K CA 0.626 56.981 56.287 0.114 0.000 0.964 26 K CB 0.428 32.977 32.500 0.081 0.000 0.925 26 K HN 0.920 nan 8.250 nan 0.000 0.487 27 G N 1.887 110.779 108.800 0.153 0.000 2.220 27 G HA2 -0.344 3.617 3.960 0.001 0.000 0.269 27 G HA3 -0.344 3.617 3.960 0.001 0.000 0.269 27 G C 0.556 175.566 174.900 0.183 0.000 0.977 27 G CA 0.615 45.802 45.100 0.146 0.000 0.634 27 G HN 0.652 nan 8.290 nan 0.000 0.539 28 F N 0.848 120.798 119.950 -0.001 0.000 2.123 28 F HA 0.393 4.921 4.527 0.001 0.000 0.289 28 F C 1.260 177.061 175.800 0.002 0.000 1.099 28 F CA 0.364 58.299 58.000 -0.108 0.000 1.234 28 F CB -0.111 38.669 39.000 -0.366 0.000 1.034 28 F HN 0.117 nan 8.300 nan 0.000 0.479 29 Y N 2.028 122.448 120.300 0.200 0.000 2.585 29 Y HA 0.283 4.833 4.550 0.001 0.000 0.354 29 Y C 0.689 176.786 175.900 0.329 0.000 1.024 29 Y CA -0.690 57.553 58.100 0.239 0.000 1.321 29 Y CB -0.538 38.165 38.460 0.404 0.000 1.151 29 Y HN -0.010 nan 8.280 nan 0.000 0.525 30 T N -1.301 113.492 114.554 0.398 0.000 2.945 30 T HA 0.161 4.511 4.350 0.001 0.000 0.286 30 T C 0.718 175.400 174.700 -0.030 0.000 1.025 30 T CA -0.706 61.522 62.100 0.214 0.000 1.039 30 T CB 0.993 69.916 68.868 0.091 0.000 1.068 30 T HN 0.550 nan 8.240 nan 0.000 0.497 31 Y N 1.386 121.442 120.300 -0.407 0.000 2.128 31 Y HA -0.157 4.394 4.550 0.001 0.000 0.284 31 Y C 1.994 177.631 175.900 -0.438 0.000 1.154 31 Y CA 2.117 59.699 58.100 -0.863 0.000 1.149 31 Y CB -0.552 37.556 38.460 -0.586 0.000 0.976 31 Y HN 0.760 nan 8.280 nan 0.000 0.505 32 D N -0.034 120.221 120.400 -0.242 0.000 2.178 32 D HA -0.170 4.471 4.640 0.001 0.000 0.201 32 D C 2.165 178.317 176.300 -0.247 0.000 0.980 32 D CA 1.319 55.172 54.000 -0.246 0.000 0.842 32 D CB -0.252 40.501 40.800 -0.079 0.000 0.948 32 D HN 0.519 nan 8.370 nan 0.000 0.472 33 A N 0.934 123.661 122.820 -0.155 0.000 1.929 33 A HA -0.109 4.211 4.320 0.001 0.000 0.216 33 A C 1.963 179.394 177.584 -0.255 0.000 1.176 33 A CA 0.512 52.516 52.037 -0.057 0.000 0.628 33 A CB -0.787 18.317 19.000 0.173 0.000 0.816 33 A HN 0.185 nan 8.150 nan 0.000 0.444 34 F N 1.016 120.452 119.950 -0.857 0.000 2.069 34 F HA -0.183 4.345 4.527 0.001 0.000 0.298 34 F C 2.206 177.560 175.800 -0.744 0.000 1.113 34 F CA 2.167 59.368 58.000 -1.330 0.000 1.214 34 F CB -0.520 37.673 39.000 -1.344 0.000 0.978 34 F HN 0.021 nan 8.300 nan 0.000 0.474 35 V N 0.566 120.032 119.914 -0.747 0.000 2.407 35 V HA -0.286 3.835 4.120 0.001 0.000 0.248 35 V C 2.719 178.542 176.094 -0.452 0.000 1.055 35 V CA 1.751 63.649 62.300 -0.670 0.000 1.049 35 V CB -1.573 29.855 31.823 -0.659 0.000 0.662 35 V HN 0.521 nan 8.190 nan 0.000 0.455 36 A N -0.160 122.453 122.820 -0.345 0.000 1.930 36 A HA -0.016 4.304 4.320 0.001 0.000 0.217 36 A C 2.409 179.887 177.584 -0.177 0.000 1.175 36 A CA 1.808 53.719 52.037 -0.210 0.000 0.627 36 A CB -0.649 18.269 19.000 -0.138 0.000 0.815 36 A HN 0.541 nan 8.150 nan 0.000 0.443 37 A N -0.005 122.699 122.820 -0.194 0.000 1.898 37 A HA 0.199 4.520 4.320 0.001 0.000 0.216 37 A C 2.489 180.021 177.584 -0.085 0.000 1.181 37 A CA 1.894 53.887 52.037 -0.072 0.000 0.620 37 A CB -1.049 17.954 19.000 0.005 0.000 0.819 37 A HN 1.082 nan 8.150 nan 0.000 0.442 38 A N -0.012 122.595 122.820 -0.356 0.000 1.986 38 A HA 0.063 4.384 4.320 0.001 0.000 0.220 38 A C 2.419 179.962 177.584 -0.067 0.000 1.171 38 A CA 2.158 54.016 52.037 -0.298 0.000 0.640 38 A CB -0.924 17.786 19.000 -0.483 0.000 0.811 38 A HN 1.124 nan 8.150 nan 0.000 0.451 39 A N -0.470 122.278 122.820 -0.119 0.000 2.019 39 A HA 0.218 4.539 4.320 0.001 0.000 0.219 39 A C 2.300 179.826 177.584 -0.096 0.000 1.164 39 A CA 1.722 53.704 52.037 -0.092 0.000 0.644 39 A CB -0.702 18.231 19.000 -0.112 0.000 0.805 39 A HN 1.096 nan 8.150 nan 0.000 0.449 40 A N -1.888 120.855 122.820 -0.128 0.000 2.167 40 A HA 0.362 4.682 4.320 0.001 0.000 0.214 40 A C 0.229 177.448 177.584 -0.608 0.000 1.151 40 A CA 0.274 52.109 52.037 -0.336 0.000 0.735 40 A CB -0.309 18.455 19.000 -0.393 0.000 0.802 40 A HN 0.358 nan 8.150 nan 0.000 0.467 41 F N 1.082 120.989 119.950 -0.072 0.000 2.451 41 F HA 0.267 4.795 4.527 0.001 0.000 0.367 41 F C 0.702 176.492 175.800 -0.017 0.000 1.100 41 F CA -0.759 57.212 58.000 -0.048 0.000 1.171 41 F CB 1.023 39.967 39.000 -0.093 0.000 1.405 41 F HN 0.094 nan 8.300 nan 0.000 0.482 42 S N 0.413 116.140 115.700 0.045 0.000 2.549 42 S HA 0.534 5.004 4.470 0.001 0.000 0.283 42 S C 1.103 175.743 174.600 0.066 0.000 1.320 42 S CA 0.266 58.494 58.200 0.047 0.000 1.058 42 S CB 1.291 64.497 63.200 0.010 0.000 0.882 42 S HN 1.225 nan 8.310 nan 0.000 0.498 43 G N 2.008 110.858 108.800 0.083 0.000 2.345 43 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 43 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 43 G C -0.051 174.941 174.900 0.154 0.000 1.058 43 G CA -0.119 45.048 45.100 0.112 0.000 0.632 43 G HN 0.960 nan 8.290 nan 0.000 0.508 44 F N 3.229 123.177 119.950 -0.004 0.000 2.571 44 F HA 0.407 4.935 4.527 0.001 0.000 0.384 44 F C 1.575 177.396 175.800 0.035 0.000 1.058 44 F CA 1.340 59.353 58.000 0.022 0.000 1.200 44 F CB 0.511 39.463 39.000 -0.080 0.000 1.077 44 F HN 1.366 nan 8.300 nan 0.000 0.558 45 G N 3.754 112.186 108.800 -0.613 0.000 2.180 45 G HA2 -0.345 3.615 3.960 0.001 0.000 0.263 45 G HA3 -0.345 3.615 3.960 0.001 0.000 0.263 45 G C 0.592 175.422 174.900 -0.118 0.000 0.989 45 G CA 0.844 45.703 45.100 -0.402 0.000 0.692 45 G HN 1.364 nan 8.290 nan 0.000 0.526 46 T N -3.587 110.952 114.554 -0.025 0.000 3.275 46 T HA 0.485 4.836 4.350 0.001 0.000 0.298 46 T C 0.315 175.048 174.700 0.055 0.000 0.988 46 T CA 0.713 62.823 62.100 0.017 0.000 0.936 46 T CB 0.921 69.803 68.868 0.023 0.000 1.159 46 T HN 0.283 nan 8.240 nan 0.000 0.519 47 T N 2.257 116.861 114.554 0.082 0.000 2.771 47 T HA 0.681 5.031 4.350 0.001 0.000 0.281 47 T C 0.675 175.402 174.700 0.046 0.000 0.982 47 T CA 0.428 62.582 62.100 0.089 0.000 0.978 47 T CB 0.929 69.890 68.868 0.155 0.000 0.930 47 T HN 0.965 nan 8.240 nan 0.000 0.447 48 G N 3.003 111.825 108.800 0.037 0.000 2.660 48 G HA2 -0.124 3.837 3.960 0.001 0.000 0.215 48 G HA3 -0.124 3.837 3.960 0.001 0.000 0.215 48 G C 0.088 175.004 174.900 0.026 0.000 1.345 48 G CA -0.504 44.613 45.100 0.028 0.000 0.877 48 G HN 1.319 nan 8.290 nan 0.000 0.549 49 S N 0.002 115.716 115.700 0.025 0.000 2.580 49 S HA 0.536 5.006 4.470 0.001 0.000 0.266 49 S C 1.978 176.592 174.600 0.024 0.000 1.354 49 S CA 0.851 59.065 58.200 0.022 0.000 1.008 49 S CB 1.210 64.423 63.200 0.022 0.000 0.898 49 S HN 2.389 nan 8.310 nan 0.000 0.555 50 A N 0.958 123.790 122.820 0.020 0.000 1.948 50 A HA -0.141 4.180 4.320 0.001 0.000 0.220 50 A C 1.751 179.351 177.584 0.027 0.000 1.177 50 A CA 1.971 54.020 52.037 0.020 0.000 0.636 50 A CB -1.092 17.918 19.000 0.016 0.000 0.815 50 A HN 0.871 nan 8.150 nan 0.000 0.449 51 D N -0.503 119.915 120.400 0.029 0.000 2.123 51 D HA -0.061 4.579 4.640 0.001 0.000 0.200 51 D C 2.071 178.407 176.300 0.060 0.000 0.976 51 D CA 1.327 55.350 54.000 0.038 0.000 0.831 51 D CB -0.438 40.380 40.800 0.031 0.000 0.974 51 D HN 0.215 nan 8.370 nan 0.000 0.469 52 V N 1.813 121.761 119.914 0.057 0.000 2.392 52 V HA -0.266 3.854 4.120 0.001 0.000 0.249 52 V C 2.462 178.596 176.094 0.067 0.000 1.059 52 V CA 1.484 63.826 62.300 0.070 0.000 1.051 52 V CB -0.613 31.240 31.823 0.050 0.000 0.658 52 V HN 0.255 nan 8.190 nan 0.000 0.455 53 Q N 0.602 120.427 119.800 0.041 0.000 2.020 53 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 53 Q C 2.260 178.277 176.000 0.028 0.000 0.982 53 Q CA 1.517 57.328 55.803 0.014 0.000 0.838 53 Q CB -0.495 28.245 28.738 0.003 0.000 0.899 53 Q HN 0.604 nan 8.270 nan 0.000 0.423 54 K N 0.808 121.238 120.400 0.050 0.000 2.044 54 K HA -0.131 4.190 4.320 0.001 0.000 0.210 54 K C 2.292 178.966 176.600 0.123 0.000 1.049 54 K CA 1.197 57.527 56.287 0.071 0.000 0.927 54 K CB -0.173 32.362 32.500 0.058 0.000 0.713 54 K HN 0.121 nan 8.250 nan 0.000 0.443 55 R N 0.774 121.368 120.500 0.157 0.000 2.096 55 R HA -0.179 4.162 4.340 0.001 0.000 0.235 55 R C 2.353 178.863 176.300 0.349 0.000 1.127 55 R CA 1.556 57.823 56.100 0.278 0.000 0.968 55 R CB -0.102 30.376 30.300 0.296 0.000 0.861 55 R HN 0.354 nan 8.270 nan 0.000 0.440 56 E N 0.402 120.746 120.200 0.240 0.000 2.031 56 E HA -0.162 4.189 4.350 0.001 0.000 0.193 56 E C 1.858 178.568 176.600 0.183 0.000 0.994 56 E CA 1.464 58.024 56.400 0.266 0.000 0.800 56 E CB 0.043 29.806 29.700 0.105 0.000 0.752 56 E HN 0.035 nan 8.360 nan 0.000 0.447 57 V N 1.380 121.334 119.914 0.067 0.000 2.287 57 V HA -0.312 3.809 4.120 0.001 0.000 0.248 57 V C 2.514 178.769 176.094 0.269 0.000 1.053 57 V CA 1.971 64.360 62.300 0.149 0.000 1.027 57 V CB -1.001 30.900 31.823 0.131 0.000 0.646 57 V HN 0.526 nan 8.190 nan 0.000 0.447 58 A N -0.077 122.910 122.820 0.277 0.000 1.908 58 A HA -0.175 4.146 4.320 0.001 0.000 0.218 58 A C 2.414 180.338 177.584 0.568 0.000 1.181 58 A CA 2.399 54.671 52.037 0.392 0.000 0.627 58 A CB -0.839 18.345 19.000 0.307 0.000 0.818 58 A HN 0.602 nan 8.150 nan 0.000 0.445 59 A N -1.341 121.836 122.820 0.594 0.000 1.898 59 A HA 0.019 4.340 4.320 0.001 0.000 0.216 59 A C 2.050 179.843 177.584 0.348 0.000 1.181 59 A CA 1.518 53.917 52.037 0.604 0.000 0.620 59 A CB -0.720 18.686 19.000 0.677 0.000 0.819 59 A HN 0.705 nan 8.150 nan 0.000 0.442 60 F N 0.282 120.114 119.950 -0.197 0.000 2.069 60 F HA -0.188 4.340 4.527 0.001 0.000 0.298 60 F C 1.790 177.559 175.800 -0.052 0.000 1.113 60 F CA 1.744 59.351 58.000 -0.655 0.000 1.214 60 F CB -0.270 38.405 39.000 -0.542 0.000 0.978 60 F HN 0.153 nan 8.300 nan 0.000 0.474 61 L N 0.314 121.622 121.223 0.142 0.000 2.141 61 L HA -0.038 4.303 4.340 0.001 0.000 0.209 61 L C 2.604 179.650 176.870 0.294 0.000 1.094 61 L CA 1.685 56.613 54.840 0.146 0.000 0.763 61 L CB -1.821 40.252 42.059 0.023 0.000 0.908 61 L HN 0.301 nan 8.230 nan 0.000 0.437 62 A N -1.555 121.490 122.820 0.374 0.000 1.872 62 A HA -0.162 4.159 4.320 0.001 0.000 0.214 62 A C 2.154 179.824 177.584 0.144 0.000 1.187 62 A CA 0.962 53.154 52.037 0.259 0.000 0.614 62 A CB -0.310 18.928 19.000 0.397 0.000 0.826 62 A HN 0.388 nan 8.150 nan 0.000 0.442 63 Q N -0.109 119.792 119.800 0.167 0.000 2.050 63 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 63 Q C 2.418 178.391 176.000 -0.045 0.000 0.980 63 Q CA 2.372 58.230 55.803 0.091 0.000 0.840 63 Q CB -1.128 27.697 28.738 0.144 0.000 0.898 63 Q HN 0.861 nan 8.270 nan 0.000 0.424 64 T N -1.874 112.548 114.554 -0.219 0.000 2.904 64 T HA -0.017 4.334 4.350 0.001 0.000 0.267 64 T C 2.168 176.620 174.700 -0.414 0.000 1.059 64 T CA 1.367 63.249 62.100 -0.364 0.000 1.137 64 T CB -0.201 68.346 68.868 -0.534 0.000 0.879 64 T HN 0.030 nan 8.240 nan 0.000 0.467 65 S N 0.985 116.519 115.700 -0.277 0.000 2.368 65 S HA -0.128 4.343 4.470 0.001 0.000 0.225 65 S C 1.828 176.133 174.600 -0.491 0.000 1.030 65 S CA 1.475 59.395 58.200 -0.468 0.000 0.999 65 S CB -0.611 62.051 63.200 -0.896 0.000 0.844 65 S HN 0.835 nan 8.310 nan 0.000 0.459 66 H N 1.806 120.647 119.070 -0.382 0.000 2.352 66 H HA -0.047 4.510 4.556 0.001 0.000 0.299 66 H C 1.926 177.257 175.328 0.005 0.000 1.097 66 H CA 1.800 57.865 56.048 0.027 0.000 1.311 66 H CB -0.088 29.764 29.762 0.151 0.000 1.377 66 H HN 0.180 nan 8.280 nan 0.000 0.504 67 E N -0.427 119.669 120.200 -0.173 0.000 2.265 67 E HA -0.083 4.268 4.350 0.001 0.000 0.196 67 E C 1.371 177.845 176.600 -0.211 0.000 0.996 67 E CA 1.514 57.786 56.400 -0.214 0.000 0.832 67 E CB -0.205 29.387 29.700 -0.179 0.000 0.756 67 E HN 0.738 nan 8.360 nan 0.000 0.491 68 T N -2.374 112.059 114.554 -0.200 0.000 3.296 68 T HA 0.157 4.507 4.350 0.001 0.000 0.285 68 T C 0.465 175.271 174.700 0.178 0.000 1.014 68 T CA -0.392 61.683 62.100 -0.042 0.000 0.920 68 T CB 0.192 68.934 68.868 -0.210 0.000 1.143 68 T HN -0.190 nan 8.240 nan 0.000 0.522 69 T N 0.844 115.486 114.554 0.148 0.000 2.884 69 T HA 0.497 4.847 4.350 0.001 0.000 0.298 69 T C 1.249 176.239 174.700 0.484 0.000 0.998 69 T CA 0.174 62.485 62.100 0.352 0.000 1.124 69 T CB 0.525 69.650 68.868 0.428 0.000 0.931 69 T HN 0.455 nan 8.240 nan 0.000 0.531 70 G N 2.881 112.022 108.800 0.568 0.000 3.393 70 G HA2 0.470 4.431 3.960 0.001 0.000 0.255 70 G HA3 0.470 4.431 3.960 0.001 0.000 0.255 70 G C 0.560 175.674 174.900 0.358 0.000 1.097 70 G CA -0.054 45.367 45.100 0.535 0.000 0.780 70 G HN 0.922 nan 8.290 nan 0.000 0.540 71 G N -0.353 108.660 108.800 0.355 0.000 2.488 71 G HA2 0.609 4.570 3.960 0.001 0.000 0.318 71 G HA3 0.609 4.570 3.960 0.001 0.000 0.318 71 G C -0.763 174.248 174.900 0.185 0.000 1.188 71 G CA -0.879 44.260 45.100 0.064 0.000 0.944 71 G HN 0.569 nan 8.290 nan 0.000 0.495 72 W N -2.702 118.486 121.300 -0.187 0.000 2.881 72 W HA 0.609 5.270 4.660 0.001 0.000 0.380 72 W C 0.800 177.207 176.519 -0.187 0.000 1.170 72 W CA -0.254 56.997 57.345 -0.157 0.000 1.171 72 W CB 0.934 30.316 29.460 -0.130 0.000 1.464 72 W HN 0.863 nan 8.180 nan 0.000 0.574 73 A N 0.433 123.203 122.820 -0.083 0.000 1.917 73 A HA -0.063 4.258 4.320 0.001 0.000 0.219 73 A C 1.510 178.926 177.584 -0.280 0.000 1.182 73 A CA 2.767 54.708 52.037 -0.159 0.000 0.633 73 A CB -1.514 17.491 19.000 0.007 0.000 0.819 73 A HN 1.019 nan 8.150 nan 0.000 0.448 74 T N -2.648 111.730 114.554 -0.294 0.000 3.258 74 T HA 0.666 5.017 4.350 0.001 0.000 0.259 74 T C 0.210 174.514 174.700 -0.659 0.000 0.963 74 T CA 0.139 62.076 62.100 -0.271 0.000 0.919 74 T CB -0.192 68.702 68.868 0.043 0.000 1.110 74 T HN 0.618 nan 8.240 nan 0.000 0.550 75 A N 2.584 124.550 122.820 -1.423 0.000 2.371 75 A HA 0.625 4.946 4.320 0.001 0.000 0.257 75 A C -2.343 174.911 177.584 -0.549 0.000 1.089 75 A CA -1.723 49.347 52.037 -1.611 0.000 0.794 75 A CB -0.137 17.596 19.000 -2.112 0.000 1.029 75 A HN 0.329 nan 8.150 nan 0.000 0.488 76 P HA 0.145 nan 4.420 nan 0.000 0.262 76 P C -0.389 177.026 177.300 0.191 0.000 1.182 76 P CA 0.897 64.004 63.100 0.012 0.000 0.761 76 P CB 0.072 31.799 31.700 0.045 0.000 0.795 77 D N 1.239 121.709 120.400 0.116 0.000 3.059 77 D HA -0.141 4.499 4.640 0.001 0.000 0.220 77 D C 0.730 177.066 176.300 0.059 0.000 1.169 77 D CA 1.990 56.067 54.000 0.128 0.000 0.902 77 D CB -1.614 39.340 40.800 0.257 0.000 1.116 77 D HN 0.915 nan 8.370 nan 0.000 0.417 78 G N -1.183 107.593 108.800 -0.040 0.000 2.746 78 G HA2 0.135 4.096 3.960 0.001 0.000 0.685 78 G HA3 0.135 4.096 3.960 0.001 0.000 0.685 78 G C 0.985 175.716 174.900 -0.282 0.000 1.350 78 G CA 0.014 44.991 45.100 -0.204 0.000 0.837 78 G HN 0.892 nan 8.290 nan 0.000 0.564 79 A N -0.335 122.100 122.820 -0.641 0.000 1.986 79 A HA 0.150 4.471 4.320 0.001 0.000 0.220 79 A C 1.705 178.828 177.584 -0.769 0.000 1.171 79 A CA 2.613 54.166 52.037 -0.806 0.000 0.640 79 A CB -0.382 17.900 19.000 -1.195 0.000 0.811 79 A HN 1.188 nan 8.150 nan 0.000 0.451 80 F N -1.199 118.575 119.950 -0.293 0.000 2.660 80 F HA 0.489 5.016 4.527 0.001 0.000 0.297 80 F C 1.674 177.481 175.800 0.012 0.000 1.132 80 F CA -0.306 57.327 58.000 -0.613 0.000 1.372 80 F CB -0.308 38.319 39.000 -0.621 0.000 1.003 80 F HN 0.216 nan 8.300 nan 0.000 0.524 81 A N -2.140 120.798 122.820 0.197 0.000 2.431 81 A HA 0.219 4.540 4.320 0.001 0.000 0.239 81 A C 0.507 178.094 177.584 0.006 0.000 1.230 81 A CA -0.203 51.907 52.037 0.121 0.000 0.928 81 A CB -0.473 18.525 19.000 -0.004 0.000 1.006 81 A HN 0.443 nan 8.150 nan 0.000 0.520 82 W N 0.163 121.680 121.300 0.362 0.000 2.506 82 W HA 0.445 5.106 4.660 0.001 0.000 0.394 82 W C 1.056 177.803 176.519 0.381 0.000 0.920 82 W CA -0.460 57.075 57.345 0.316 0.000 2.221 82 W CB 0.239 29.815 29.460 0.193 0.000 1.197 82 W HN 0.322 nan 8.180 nan 0.000 0.627 83 G N -1.072 108.058 108.800 0.550 0.000 2.634 83 G HA2 0.172 4.133 3.960 0.001 0.000 0.255 83 G HA3 0.172 4.133 3.960 0.001 0.000 0.255 83 G C -0.449 174.640 174.900 0.315 0.000 1.205 83 G CA -0.037 45.230 45.100 0.279 0.000 0.884 83 G HN 0.340 nan 8.290 nan 0.000 0.549 84 Y N -2.072 118.206 120.300 -0.037 0.000 3.929 84 Y HA -0.223 4.328 4.550 0.001 0.000 0.225 84 Y C 1.994 177.988 175.900 0.158 0.000 1.200 84 Y CA 0.297 58.341 58.100 -0.094 0.000 1.791 84 Y CB -1.768 36.504 38.460 -0.314 0.000 1.561 84 Y HN 0.569 nan 8.280 nan 0.000 0.657 85 c N -0.377 118.370 118.600 0.246 0.000 2.594 85 c HA 0.366 4.937 4.570 0.001 0.000 0.265 85 c C 0.677 174.541 174.090 -0.377 0.000 1.351 85 c CA 0.208 56.561 56.329 0.040 0.000 1.744 85 c CB -0.969 41.607 42.510 0.111 0.000 1.890 85 c HN 0.287 nan 8.230 nan 0.000 0.551 86 F N 0.105 120.178 119.950 0.205 0.000 2.613 86 F HA 0.403 4.931 4.527 0.002 0.000 0.314 86 F C 0.603 176.498 175.800 0.158 0.000 1.075 86 F CA -0.714 57.358 58.000 0.119 0.000 0.945 86 F CB 1.313 40.336 39.000 0.038 0.000 1.310 86 F HN -0.024 nan 8.300 nan 0.000 0.467 87 K N -0.047 120.482 120.400 0.215 0.000 2.517 87 K HA 0.308 4.629 4.320 0.001 0.000 0.210 87 K C -0.838 175.781 176.600 0.032 0.000 1.166 87 K CA -0.203 56.131 56.287 0.079 0.000 1.030 87 K CB 1.091 33.389 32.500 -0.336 0.000 0.974 87 K HN 0.702 nan 8.250 nan 0.000 0.585 88 Q N 0.470 120.314 119.800 0.074 0.000 2.479 88 Q HA 0.223 4.564 4.340 0.001 0.000 0.276 88 Q C -1.704 174.289 176.000 -0.012 0.000 0.989 88 Q CA -0.871 54.971 55.803 0.066 0.000 0.864 88 Q CB 1.285 30.082 28.738 0.098 0.000 1.444 88 Q HN 0.167 nan 8.270 nan 0.000 0.388 89 E N 1.557 121.716 120.200 -0.067 0.000 2.398 89 E HA 0.214 4.564 4.350 0.001 0.000 0.263 89 E C -0.925 175.463 176.600 -0.354 0.000 1.046 89 E CA -0.059 56.217 56.400 -0.207 0.000 0.908 89 E CB 0.814 30.404 29.700 -0.183 0.000 0.963 89 E HN 0.445 nan 8.360 nan 0.000 0.431 90 R N 0.827 121.161 120.500 -0.276 0.000 2.787 90 R HA 0.437 4.778 4.340 0.001 0.000 0.271 90 R C 0.208 176.376 176.300 -0.220 0.000 0.993 90 R CA 0.316 56.259 56.100 -0.261 0.000 0.993 90 R CB 1.820 32.026 30.300 -0.157 0.000 1.155 90 R HN 0.759 nan 8.270 nan 0.000 0.486 91 G N 0.477 109.160 108.800 -0.195 0.000 2.203 91 G HA2 -0.295 3.666 3.960 0.001 0.000 0.263 91 G HA3 -0.295 3.666 3.960 0.001 0.000 0.263 91 G C 0.087 174.930 174.900 -0.095 0.000 1.012 91 G CA 0.303 45.328 45.100 -0.125 0.000 0.749 91 G HN 0.793 nan 8.290 nan 0.000 0.512 92 A N -0.191 122.552 122.820 -0.128 0.000 2.524 92 A HA 0.635 4.956 4.320 0.001 0.000 0.250 92 A C 1.405 179.009 177.584 0.034 0.000 1.078 92 A CA 1.127 53.169 52.037 0.008 0.000 0.761 92 A CB 0.454 19.486 19.000 0.054 0.000 1.012 92 A HN 0.861 nan 8.150 nan 0.000 0.500 93 S N 0.466 116.199 115.700 0.055 0.000 2.575 93 S HA 0.182 4.653 4.470 0.001 0.000 0.215 93 S C 0.779 175.405 174.600 0.043 0.000 0.966 93 S CA 0.645 58.862 58.200 0.029 0.000 0.911 93 S CB -0.242 62.964 63.200 0.009 0.000 0.780 93 S HN 1.072 nan 8.310 nan 0.000 0.514 94 S N 1.020 116.773 115.700 0.089 0.000 2.564 94 S HA 0.330 4.801 4.470 0.001 0.000 0.274 94 S C -0.337 174.392 174.600 0.214 0.000 1.124 94 S CA -0.705 57.539 58.200 0.073 0.000 0.869 94 S CB 1.553 64.715 63.200 -0.064 0.000 1.105 94 S HN 0.144 nan 8.310 nan 0.000 0.472 95 D N 1.107 121.606 120.400 0.165 0.000 2.352 95 D HA -0.014 4.627 4.640 0.001 0.000 0.232 95 D C 0.045 176.544 176.300 0.332 0.000 1.055 95 D CA 0.057 54.175 54.000 0.196 0.000 0.891 95 D CB -0.938 39.912 40.800 0.083 0.000 0.897 95 D HN 0.628 nan 8.370 nan 0.000 0.529 96 Y N -0.950 119.394 120.300 0.073 0.000 3.491 96 Y HA -0.306 4.245 4.550 0.002 0.000 0.215 96 Y C 0.393 176.403 175.900 0.183 0.000 1.219 96 Y CA 0.126 58.265 58.100 0.065 0.000 1.485 96 Y CB -2.300 36.108 38.460 -0.087 0.000 1.450 96 Y HN 0.399 nan 8.280 nan 0.000 0.603 97 c N 1.441 120.214 118.600 0.288 0.000 2.264 97 c HA 0.723 5.293 4.570 0.001 0.000 0.324 97 c C 0.635 174.848 174.090 0.204 0.000 1.267 97 c CA 0.025 56.509 56.329 0.259 0.000 1.618 97 c CB 0.025 42.688 42.510 0.254 0.000 2.278 97 c HN 0.394 nan 8.230 nan 0.000 0.499 98 T N 8.560 123.254 114.554 0.234 0.000 2.779 98 T HA 0.402 4.753 4.350 0.001 0.000 0.280 98 T C -2.604 172.212 174.700 0.194 0.000 0.987 98 T CA -0.543 61.697 62.100 0.233 0.000 0.966 98 T CB 1.452 70.530 68.868 0.351 0.000 0.933 98 T HN 0.543 nan 8.240 nan 0.000 0.442 99 P HA 0.186 nan 4.420 nan 0.000 0.261 99 P C -0.795 176.568 177.300 0.105 0.000 1.183 99 P CA 0.181 63.343 63.100 0.103 0.000 0.761 99 P CB 0.417 32.160 31.700 0.070 0.000 0.785 100 S N 2.400 118.162 115.700 0.103 0.000 2.572 100 S HA 0.583 5.053 4.470 0.001 0.000 0.274 100 S C 0.769 175.379 174.600 0.017 0.000 1.150 100 S CA -0.182 58.071 58.200 0.089 0.000 0.944 100 S CB 1.162 64.491 63.200 0.216 0.000 1.071 100 S HN 0.280 nan 8.310 nan 0.000 0.479 101 A N 3.583 126.376 122.820 -0.045 0.000 1.968 101 A HA 0.033 4.354 4.320 0.001 0.000 0.217 101 A C 1.874 179.342 177.584 -0.194 0.000 1.169 101 A CA 1.020 53.004 52.037 -0.089 0.000 0.638 101 A CB -0.465 18.484 19.000 -0.085 0.000 0.812 101 A HN 0.873 nan 8.150 nan 0.000 0.446 102 Q N -2.045 117.546 119.800 -0.348 0.000 2.137 102 Q HA -0.100 4.241 4.340 0.001 0.000 0.198 102 Q C -0.199 175.302 176.000 -0.832 0.000 0.960 102 Q CA 0.854 56.174 55.803 -0.804 0.000 0.847 102 Q CB 0.017 27.980 28.738 -1.292 0.000 0.915 102 Q HN 0.886 nan 8.270 nan 0.000 0.448 103 W N 1.501 122.817 121.300 0.027 0.000 1.683 103 W HA 0.320 4.980 4.660 0.001 0.000 0.295 103 W C -2.428 174.083 176.519 -0.014 0.000 0.865 103 W CA -1.956 55.394 57.345 0.008 0.000 2.079 103 W CB 0.867 30.344 29.460 0.028 0.000 2.263 103 W HN -0.092 nan 8.180 nan 0.000 0.427 104 P HA 0.135 nan 4.420 nan 0.000 0.275 104 P C 0.193 177.554 177.300 0.101 0.000 1.228 104 P CA -0.015 63.144 63.100 0.098 0.000 0.786 104 P CB 1.101 32.836 31.700 0.057 0.000 0.927 105 c N 2.128 120.792 118.600 0.107 0.000 2.644 105 c HA 0.469 5.039 4.570 0.001 0.000 0.417 105 c C 1.326 175.523 174.090 0.179 0.000 1.304 105 c CA -0.360 56.078 56.329 0.181 0.000 2.035 105 c CB -0.277 42.386 42.510 0.255 0.000 2.673 105 c HN 0.610 nan 8.230 nan 0.000 0.602 106 A N 5.715 128.669 122.820 0.223 0.000 2.409 106 A HA 0.538 4.859 4.320 0.001 0.000 0.262 106 A C -1.796 175.828 177.584 0.067 0.000 1.113 106 A CA -0.907 51.198 52.037 0.114 0.000 0.790 106 A CB -0.277 18.774 19.000 0.084 0.000 1.046 106 A HN 0.787 nan 8.150 nan 0.000 0.496 107 P HA 0.091 nan 4.420 nan 0.000 0.264 107 P C 1.021 178.314 177.300 -0.012 0.000 1.183 107 P CA 1.589 64.702 63.100 0.021 0.000 0.763 107 P CB 0.622 32.334 31.700 0.019 0.000 0.807 108 G N 1.649 110.437 108.800 -0.021 0.000 2.245 108 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 108 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 108 G C 0.227 175.063 174.900 -0.106 0.000 0.985 108 G CA 0.203 45.275 45.100 -0.047 0.000 0.625 108 G HN 0.559 nan 8.290 nan 0.000 0.536 109 K N 0.254 120.556 120.400 -0.162 0.000 2.118 109 K HA 0.665 4.986 4.320 0.001 0.000 0.264 109 K C 0.405 176.669 176.600 -0.560 0.000 1.000 109 K CA -0.583 55.484 56.287 -0.365 0.000 0.929 109 K CB 1.371 33.616 32.500 -0.424 0.000 1.021 109 K HN 0.405 nan 8.250 nan 0.000 0.463 110 R N 1.053 121.098 120.500 -0.758 0.000 2.686 110 R HA 0.304 4.645 4.340 0.001 0.000 0.286 110 R C -0.736 174.866 176.300 -1.163 0.000 0.969 110 R CA -0.444 55.237 56.100 -0.698 0.000 0.898 110 R CB 0.849 30.983 30.300 -0.277 0.000 1.183 110 R HN 0.520 nan 8.270 nan 0.000 0.456 111 Y N 3.412 123.436 120.300 -0.460 0.000 2.736 111 Y HA 0.151 4.701 4.550 0.001 0.000 0.293 111 Y C -0.417 175.112 175.900 -0.618 0.000 1.062 111 Y CA -0.912 56.783 58.100 -0.675 0.000 1.247 111 Y CB -0.301 37.881 38.460 -0.464 0.000 1.200 111 Y HN 0.498 nan 8.280 nan 0.000 0.552 112 Y N -1.217 118.753 120.300 -0.549 0.000 2.223 112 Y HA 0.533 5.083 4.550 0.001 0.000 0.352 112 Y C 1.140 176.766 175.900 -0.457 0.000 1.293 112 Y CA -1.604 55.922 58.100 -0.957 0.000 1.601 112 Y CB -0.111 37.999 38.460 -0.583 0.000 1.407 112 Y HN 0.169 nan 8.280 nan 0.000 0.639 113 G N 1.136 109.862 108.800 -0.124 0.000 2.365 113 G HA2 0.448 4.409 3.960 0.001 0.000 0.249 113 G HA3 0.448 4.409 3.960 0.001 0.000 0.249 113 G C -0.531 174.426 174.900 0.096 0.000 1.288 113 G CA -0.874 44.206 45.100 -0.033 0.000 0.887 113 G HN 0.653 nan 8.290 nan 0.000 0.524 114 R N 1.093 121.623 120.500 0.051 0.000 2.740 114 R HA 0.673 5.014 4.340 0.001 0.000 0.273 114 R C 0.311 176.620 176.300 0.015 0.000 0.998 114 R CA 0.054 56.192 56.100 0.064 0.000 0.900 114 R CB 2.164 32.523 30.300 0.099 0.000 1.223 114 R HN 1.258 nan 8.270 nan 0.000 0.466 115 G N 2.095 110.933 108.800 0.063 0.000 2.782 115 G HA2 -0.203 3.758 3.960 0.001 0.000 0.228 115 G HA3 -0.203 3.758 3.960 0.001 0.000 0.228 115 G C -2.139 172.767 174.900 0.009 0.000 1.372 115 G CA -0.848 44.319 45.100 0.111 0.000 0.862 115 G HN 0.436 nan 8.290 nan 0.000 0.547 116 P HA 0.026 nan 4.420 nan 0.000 0.219 116 P C 1.633 178.751 177.300 -0.303 0.000 1.146 116 P CA 1.243 64.131 63.100 -0.353 0.000 0.808 116 P CB 0.126 31.654 31.700 -0.288 0.000 0.779 117 I N -1.297 119.159 120.570 -0.189 0.000 3.941 117 I HA 0.127 4.297 4.170 0.001 0.000 0.335 117 I C 0.044 176.033 176.117 -0.213 0.000 1.402 117 I CA -0.107 61.046 61.300 -0.245 0.000 1.112 117 I CB -0.826 36.999 38.000 -0.291 0.000 1.043 117 I HN -0.204 nan 8.210 nan 0.000 0.395 118 Q N 0.684 120.395 119.800 -0.149 0.000 2.431 118 Q HA -0.221 4.119 4.340 0.001 0.000 0.344 118 Q C -0.022 175.908 176.000 -0.117 0.000 1.384 118 Q CA 0.484 56.222 55.803 -0.109 0.000 0.984 118 Q CB -1.740 26.936 28.738 -0.104 0.000 1.204 118 Q HN 0.393 nan 8.270 nan 0.000 0.392 119 L N 0.917 122.049 121.223 -0.153 0.000 2.540 119 L HA 0.106 4.447 4.340 0.001 0.000 0.276 119 L C 0.492 177.268 176.870 -0.156 0.000 1.212 119 L CA 1.227 55.933 54.840 -0.223 0.000 0.893 119 L CB 0.648 42.440 42.059 -0.444 0.000 1.138 119 L HN 0.451 nan 8.230 nan 0.000 0.491 120 S N 3.350 119.029 115.700 -0.034 0.000 2.596 120 S HA 0.706 5.176 4.470 0.001 0.000 0.270 120 S C -1.213 173.437 174.600 0.082 0.000 1.155 120 S CA -0.803 57.427 58.200 0.050 0.000 0.827 120 S CB 1.461 64.536 63.200 -0.209 0.000 1.130 120 S HN 0.917 nan 8.310 nan 0.000 0.467 121 H N 1.418 120.570 119.070 0.138 0.000 4.681 121 H HA -0.095 4.461 4.556 0.001 0.000 0.273 121 H C 0.723 175.833 175.328 -0.364 0.000 0.577 121 H CA 0.531 56.457 56.048 -0.203 0.000 0.730 121 H CB -0.604 28.628 29.762 -0.883 0.000 0.982 121 H HN 0.965 nan 8.280 nan 0.000 0.312 122 N N 2.306 120.715 118.700 -0.485 0.000 2.205 122 N HA -0.179 4.561 4.740 0.001 0.000 0.186 122 N C 1.595 176.909 175.510 -0.327 0.000 1.015 122 N CA 2.522 55.118 53.050 -0.758 0.000 0.862 122 N CB -0.531 37.526 38.487 -0.717 0.000 0.986 122 N HN 0.725 nan 8.380 nan 0.000 0.429 123 Y N -0.333 119.924 120.300 -0.072 0.000 2.578 123 Y HA 0.307 4.858 4.550 0.001 0.000 0.297 123 Y C 1.269 176.956 175.900 -0.355 0.000 1.176 123 Y CA -0.079 57.897 58.100 -0.207 0.000 1.315 123 Y CB -0.978 37.523 38.460 0.070 0.000 1.031 123 Y HN 0.011 nan 8.280 nan 0.000 0.524 124 N N -1.258 117.308 118.700 -0.223 0.000 2.499 124 N HA -0.010 4.730 4.740 0.001 0.000 0.182 124 N C 0.920 176.216 175.510 -0.356 0.000 1.034 124 N CA 0.295 53.256 53.050 -0.149 0.000 0.882 124 N CB -0.303 38.202 38.487 0.029 0.000 1.125 124 N HN 0.146 nan 8.380 nan 0.000 0.436 125 Y N 1.527 121.601 120.300 -0.376 0.000 2.224 125 Y HA -0.079 4.471 4.550 0.001 0.000 0.289 125 Y C 2.443 178.089 175.900 -0.424 0.000 1.146 125 Y CA 1.368 59.267 58.100 -0.334 0.000 1.182 125 Y CB -0.764 37.586 38.460 -0.182 0.000 0.983 125 Y HN 0.078 nan 8.280 nan 0.000 0.524 126 G N 0.919 109.494 108.800 -0.375 0.000 2.639 126 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 126 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 126 G C -0.468 173.984 174.900 -0.747 0.000 1.267 126 G CA 1.236 46.035 45.100 -0.503 0.000 0.801 126 G HN 0.277 nan 8.290 nan 0.000 0.592 127 P HA -0.004 nan 4.420 nan 0.000 0.220 127 P C 1.937 178.764 177.300 -0.788 0.000 1.148 127 P CA 1.866 64.518 63.100 -0.746 0.000 0.803 127 P CB -0.140 31.270 31.700 -0.484 0.000 0.782 128 A N 0.742 122.794 122.820 -1.280 0.000 1.877 128 A HA -0.048 4.273 4.320 0.001 0.000 0.216 128 A C 2.636 179.835 177.584 -0.642 0.000 1.186 128 A CA 2.067 53.196 52.037 -1.513 0.000 0.620 128 A CB -1.966 16.271 19.000 -1.271 0.000 0.822 128 A HN 0.274 nan 8.150 nan 0.000 0.443 129 G N -0.533 108.026 108.800 -0.402 0.000 2.440 129 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 129 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 129 G C 1.722 176.556 174.900 -0.110 0.000 1.154 129 G CA 1.287 46.285 45.100 -0.169 0.000 0.767 129 G HN 0.553 nan 8.290 nan 0.000 0.552 130 R N 0.687 121.126 120.500 -0.102 0.000 2.148 130 R HA 0.195 4.535 4.340 0.001 0.000 0.227 130 R C 2.658 178.954 176.300 -0.007 0.000 1.103 130 R CA 1.451 57.553 56.100 0.003 0.000 0.983 130 R CB -0.359 30.010 30.300 0.115 0.000 0.874 130 R HN 0.268 nan 8.270 nan 0.000 0.451 131 A N 0.824 123.601 122.820 -0.072 0.000 1.929 131 A HA -0.017 4.304 4.320 0.001 0.000 0.216 131 A C 2.016 179.603 177.584 0.005 0.000 1.176 131 A CA 1.357 53.406 52.037 0.019 0.000 0.628 131 A CB -0.481 18.581 19.000 0.104 0.000 0.816 131 A HN 0.550 nan 8.150 nan 0.000 0.444 132 I N -5.285 115.269 120.570 -0.026 0.000 3.968 132 I HA 0.480 4.651 4.170 0.001 0.000 0.328 132 I C 1.128 177.230 176.117 -0.025 0.000 1.290 132 I CA 0.666 61.956 61.300 -0.016 0.000 1.163 132 I CB 0.248 38.275 38.000 0.045 0.000 1.024 132 I HN 0.375 nan 8.210 nan 0.000 0.413 133 G N 1.762 110.550 108.800 -0.019 0.000 2.140 133 G HA2 -0.169 3.792 3.960 0.001 0.000 0.211 133 G HA3 -0.169 3.792 3.960 0.001 0.000 0.211 133 G C -0.264 174.636 174.900 0.000 0.000 1.013 133 G CA 0.093 45.188 45.100 -0.009 0.000 0.705 133 G HN 0.593 nan 8.290 nan 0.000 0.508 134 V N -0.242 119.673 119.914 0.002 0.000 2.733 134 V HA 0.629 4.750 4.120 0.001 0.000 0.306 134 V C -1.073 175.032 176.094 0.018 0.000 1.084 134 V CA -0.822 61.486 62.300 0.013 0.000 0.905 134 V CB 2.011 33.846 31.823 0.020 0.000 1.010 134 V HN 0.238 nan 8.190 nan 0.000 0.424 135 D N 5.220 125.639 120.400 0.031 0.000 2.348 135 D HA 0.199 4.840 4.640 0.001 0.000 0.259 135 D C 0.863 177.199 176.300 0.060 0.000 1.296 135 D CA 0.262 54.290 54.000 0.047 0.000 0.931 135 D CB 1.044 41.875 40.800 0.051 0.000 1.067 135 D HN 0.614 nan 8.370 nan 0.000 0.503 136 L N 3.703 124.970 121.223 0.073 0.000 2.567 136 L HA 0.074 4.415 4.340 0.001 0.000 0.225 136 L C 2.232 179.207 176.870 0.175 0.000 1.119 136 L CA -0.093 54.830 54.840 0.139 0.000 0.871 136 L CB 0.191 42.362 42.059 0.186 0.000 1.036 136 L HN 0.385 nan 8.230 nan 0.000 0.459 137 L N -0.003 121.302 121.223 0.136 0.000 2.072 137 L HA -0.116 4.225 4.340 0.001 0.000 0.205 137 L C 2.599 179.576 176.870 0.179 0.000 1.079 137 L CA 1.345 56.285 54.840 0.167 0.000 0.752 137 L CB -0.325 41.811 42.059 0.128 0.000 0.906 137 L HN 0.280 nan 8.230 nan 0.000 0.436 138 A N -1.625 121.255 122.820 0.101 0.000 2.147 138 A HA -0.021 4.299 4.320 0.001 0.000 0.211 138 A C 1.079 178.670 177.584 0.012 0.000 1.160 138 A CA 0.277 52.347 52.037 0.056 0.000 0.781 138 A CB -0.140 18.888 19.000 0.047 0.000 0.842 138 A HN 0.441 nan 8.150 nan 0.000 0.475 139 N N 0.008 118.720 118.700 0.020 0.000 2.752 139 N HA 0.179 4.920 4.740 0.001 0.000 0.260 139 N C -2.320 173.188 175.510 -0.003 0.000 1.562 139 N CA -1.396 51.648 53.050 -0.009 0.000 0.788 139 N CB 1.358 39.850 38.487 0.008 0.000 1.192 139 N HN 0.032 nan 8.380 nan 0.000 0.503 140 P HA -0.045 nan 4.420 nan 0.000 0.219 140 P C 0.188 177.471 177.300 -0.028 0.000 1.150 140 P CA 1.101 64.150 63.100 -0.086 0.000 0.814 140 P CB 0.363 31.719 31.700 -0.572 0.000 0.787 141 D N -0.461 119.875 120.400 -0.107 0.000 2.309 141 D HA -0.115 4.525 4.640 0.001 0.000 0.212 141 D C 1.823 178.127 176.300 0.006 0.000 0.968 141 D CA 0.294 54.252 54.000 -0.069 0.000 0.882 141 D CB -0.658 40.094 40.800 -0.080 0.000 0.918 141 D HN -0.020 nan 8.370 nan 0.000 0.503 142 L N 0.413 121.657 121.223 0.036 0.000 2.081 142 L HA -0.185 4.156 4.340 0.001 0.000 0.212 142 L C 1.990 178.927 176.870 0.111 0.000 1.080 142 L CA 1.316 56.198 54.840 0.071 0.000 0.754 142 L CB -0.390 41.710 42.059 0.068 0.000 0.893 142 L HN 0.026 nan 8.230 nan 0.000 0.433 143 V N -0.718 119.267 119.914 0.119 0.000 2.490 143 V HA -0.225 3.895 4.120 0.001 0.000 0.250 143 V C 2.312 178.496 176.094 0.149 0.000 1.061 143 V CA 1.517 63.897 62.300 0.132 0.000 1.064 143 V CB -1.187 30.699 31.823 0.104 0.000 0.670 143 V HN 0.564 nan 8.190 nan 0.000 0.461 144 A N -1.873 120.983 122.820 0.059 0.000 2.308 144 A HA 0.185 4.505 4.320 0.001 0.000 0.217 144 A C 2.017 179.485 177.584 -0.194 0.000 1.216 144 A CA 0.991 52.958 52.037 -0.117 0.000 0.864 144 A CB 0.013 18.947 19.000 -0.110 0.000 0.902 144 A HN 0.404 nan 8.150 nan 0.000 0.499 145 T N -1.163 113.449 114.554 0.097 0.000 2.989 145 T HA 0.107 4.458 4.350 0.001 0.000 0.250 145 T C -0.255 174.646 174.700 0.335 0.000 0.981 145 T CA 0.131 62.315 62.100 0.140 0.000 0.980 145 T CB 0.154 69.061 68.868 0.065 0.000 1.133 145 T HN 0.430 nan 8.240 nan 0.000 0.489 146 D N 0.799 121.389 120.400 0.317 0.000 2.425 146 D HA 0.533 5.174 4.640 0.001 0.000 0.240 146 D C 0.947 177.300 176.300 0.089 0.000 1.080 146 D CA -0.207 53.903 54.000 0.182 0.000 0.836 146 D CB 1.957 42.824 40.800 0.111 0.000 1.125 146 D HN 0.159 nan 8.370 nan 0.000 0.525 147 A N 3.157 125.834 122.820 -0.238 0.000 1.933 147 A HA -0.144 4.177 4.320 0.001 0.000 0.218 147 A C 1.912 179.478 177.584 -0.030 0.000 1.175 147 A CA 1.757 53.438 52.037 -0.594 0.000 0.628 147 A CB -0.363 18.262 19.000 -0.625 0.000 0.814 147 A HN 0.642 nan 8.150 nan 0.000 0.444 148 T N -0.565 114.024 114.554 0.058 0.000 2.812 148 T HA -0.074 4.277 4.350 0.001 0.000 0.264 148 T C 1.879 176.681 174.700 0.170 0.000 1.042 148 T CA 1.378 63.565 62.100 0.146 0.000 1.140 148 T CB -0.387 68.519 68.868 0.063 0.000 0.870 148 T HN 0.145 nan 8.240 nan 0.000 0.445 149 V N 1.295 121.283 119.914 0.124 0.000 2.343 149 V HA -0.187 3.934 4.120 0.001 0.000 0.247 149 V C 2.729 178.916 176.094 0.155 0.000 1.051 149 V CA 1.849 64.226 62.300 0.128 0.000 1.036 149 V CB -0.839 31.045 31.823 0.102 0.000 0.654 149 V HN 0.454 nan 8.190 nan 0.000 0.451 150 S N -0.649 115.147 115.700 0.161 0.000 2.359 150 S HA -0.226 4.245 4.470 0.001 0.000 0.222 150 S C 1.835 176.532 174.600 0.161 0.000 1.038 150 S CA 2.109 60.406 58.200 0.161 0.000 1.051 150 S CB -0.419 62.907 63.200 0.211 0.000 0.944 150 S HN 0.480 nan 8.310 nan 0.000 0.433 151 F N 1.786 121.888 119.950 0.254 0.000 2.091 151 F HA -0.089 4.439 4.527 0.001 0.000 0.299 151 F C 2.377 178.257 175.800 0.134 0.000 1.103 151 F CA 1.503 59.653 58.000 0.249 0.000 1.228 151 F CB -0.552 38.573 39.000 0.208 0.000 0.984 151 F HN 0.189 nan 8.300 nan 0.000 0.477 152 K N -0.462 120.129 120.400 0.319 0.000 2.113 152 K HA -0.216 4.105 4.320 0.001 0.000 0.208 152 K C 2.070 178.816 176.600 0.244 0.000 1.047 152 K CA 2.077 58.542 56.287 0.296 0.000 0.928 152 K CB -0.709 32.003 32.500 0.353 0.000 0.716 152 K HN 0.455 nan 8.250 nan 0.000 0.446 153 T N -1.034 113.645 114.554 0.209 0.000 2.821 153 T HA -0.061 4.290 4.350 0.001 0.000 0.267 153 T C 2.102 176.994 174.700 0.319 0.000 1.046 153 T CA 1.041 63.267 62.100 0.209 0.000 1.139 153 T CB -0.222 68.670 68.868 0.040 0.000 0.871 153 T HN 0.182 nan 8.240 nan 0.000 0.454 154 A N 1.685 124.665 122.820 0.267 0.000 1.930 154 A HA 0.181 4.502 4.320 0.001 0.000 0.217 154 A C 2.490 180.321 177.584 0.410 0.000 1.175 154 A CA 1.504 53.747 52.037 0.343 0.000 0.627 154 A CB -0.729 18.489 19.000 0.363 0.000 0.815 154 A HN 0.565 nan 8.150 nan 0.000 0.443 155 M N -2.387 117.239 119.600 0.044 0.000 2.254 155 M HA -0.075 4.405 4.480 0.001 0.000 0.265 155 M C 2.043 177.962 176.300 -0.635 0.000 1.066 155 M CA 1.444 56.415 55.300 -0.547 0.000 1.123 155 M CB -0.355 31.439 32.600 -1.344 0.000 1.388 155 M HN 0.752 nan 8.290 nan 0.000 0.425 156 W N 1.286 122.261 121.300 -0.541 0.000 2.333 156 W HA -0.281 4.380 4.660 0.001 0.000 0.316 156 W C 2.030 178.551 176.519 0.003 0.000 1.215 156 W CA 1.676 58.948 57.345 -0.121 0.000 1.278 156 W CB -0.741 28.790 29.460 0.118 0.000 1.154 156 W HN 0.199 nan 8.180 nan 0.000 0.486 157 F N 0.405 120.221 119.950 -0.224 0.000 2.069 157 F HA -0.249 4.278 4.527 0.001 0.000 0.298 157 F C 2.373 178.002 175.800 -0.286 0.000 1.113 157 F CA 2.692 60.395 58.000 -0.496 0.000 1.214 157 F CB -1.192 37.779 39.000 -0.048 0.000 0.978 157 F HN 0.130 nan 8.300 nan 0.000 0.474 158 W N 0.796 122.043 121.300 -0.090 0.000 2.317 158 W HA -0.264 4.396 4.660 0.001 0.000 0.318 158 W C 1.858 178.261 176.519 -0.193 0.000 1.227 158 W CA 1.698 59.024 57.345 -0.031 0.000 1.269 158 W CB -0.319 29.286 29.460 0.243 0.000 1.155 158 W HN 0.050 nan 8.180 nan 0.000 0.484 159 M N 0.377 119.924 119.600 -0.090 0.000 2.619 159 M HA 0.027 4.508 4.480 0.001 0.000 0.251 159 M C 0.092 176.237 176.300 -0.258 0.000 1.106 159 M CA 0.982 56.202 55.300 -0.133 0.000 1.086 159 M CB -1.272 31.313 32.600 -0.024 0.000 1.465 159 M HN -0.310 nan 8.290 nan 0.000 0.506 160 T N 1.244 115.500 114.554 -0.497 0.000 2.770 160 T HA 0.621 4.972 4.350 0.001 0.000 0.283 160 T C -0.086 174.299 174.700 -0.525 0.000 0.988 160 T CA -0.612 61.180 62.100 -0.513 0.000 0.957 160 T CB 1.967 70.354 68.868 -0.802 0.000 0.930 160 T HN 0.253 nan 8.240 nan 0.000 0.443 161 A N 3.518 126.132 122.820 -0.343 0.000 2.401 161 A HA 0.451 4.771 4.320 0.001 0.000 0.259 161 A C 0.319 177.730 177.584 -0.288 0.000 1.103 161 A CA -0.484 51.357 52.037 -0.327 0.000 0.789 161 A CB 0.343 19.218 19.000 -0.209 0.000 1.035 161 A HN 0.750 nan 8.150 nan 0.000 0.491 162 Q N 1.998 121.607 119.800 -0.318 0.000 2.965 162 Q HA 0.237 4.578 4.340 0.001 0.000 0.288 162 Q C -2.637 173.245 176.000 -0.196 0.000 0.974 162 Q CA -1.719 53.952 55.803 -0.220 0.000 0.849 162 Q CB 0.812 29.412 28.738 -0.230 0.000 1.280 162 Q HN 0.450 nan 8.270 nan 0.000 0.441 163 P HA -0.059 nan 4.420 nan 0.000 0.263 163 P C -1.682 175.582 177.300 -0.058 0.000 1.175 163 P CA -0.300 62.746 63.100 -0.090 0.000 0.761 163 P CB 0.237 31.915 31.700 -0.036 0.000 0.794 164 P HA 0.054 nan 4.420 nan 0.000 0.245 164 P C -0.325 176.923 177.300 -0.087 0.000 1.206 164 P CA 0.536 63.645 63.100 0.014 0.000 0.781 164 P CB 0.298 32.071 31.700 0.121 0.000 0.994 165 K N 2.132 122.311 120.400 -0.368 0.000 2.451 165 K HA 0.118 4.439 4.320 0.001 0.000 0.280 165 K C -2.073 174.186 176.600 -0.567 0.000 1.020 165 K CA -1.358 54.430 56.287 -0.832 0.000 1.008 165 K CB -0.280 31.637 32.500 -0.971 0.000 0.917 165 K HN 0.162 nan 8.250 nan 0.000 0.478 166 P HA -0.046 nan 4.420 nan 0.000 0.275 166 P C -0.397 176.551 177.300 -0.588 0.000 1.266 166 P CA -0.461 62.291 63.100 -0.581 0.000 0.793 166 P CB 0.626 31.726 31.700 -1.000 0.000 1.074 167 S N -0.515 114.908 115.700 -0.461 0.000 2.579 167 S HA 0.074 4.545 4.470 0.001 0.000 0.275 167 S C 1.363 175.602 174.600 -0.603 0.000 1.345 167 S CA -0.126 57.770 58.200 -0.507 0.000 1.031 167 S CB -0.129 62.873 63.200 -0.330 0.000 0.892 167 S HN 0.371 nan 8.310 nan 0.000 0.529 168 S N 0.662 115.884 115.700 -0.797 0.000 2.402 168 S HA -0.121 4.349 4.470 0.001 0.000 0.229 168 S C 1.649 175.678 174.600 -0.952 0.000 1.021 168 S CA 1.009 58.574 58.200 -1.059 0.000 0.974 168 S CB -0.783 61.390 63.200 -1.712 0.000 0.800 168 S HN 0.890 nan 8.310 nan 0.000 0.484 169 H N 1.533 120.088 119.070 -0.859 0.000 2.290 169 H HA -0.114 4.443 4.556 0.001 0.000 0.298 169 H C 2.309 177.554 175.328 -0.138 0.000 1.087 169 H CA 1.636 57.505 56.048 -0.298 0.000 1.291 169 H CB -0.347 29.378 29.762 -0.062 0.000 1.369 169 H HN 0.398 nan 8.280 nan 0.000 0.492 170 A N 0.694 123.380 122.820 -0.224 0.000 1.892 170 A HA -0.152 4.169 4.320 0.001 0.000 0.218 170 A C 2.861 180.378 177.584 -0.111 0.000 1.188 170 A CA 2.007 53.945 52.037 -0.165 0.000 0.631 170 A CB -1.012 17.948 19.000 -0.066 0.000 0.822 170 A HN 0.331 nan 8.150 nan 0.000 0.447 171 V N -0.551 119.256 119.914 -0.177 0.000 2.261 171 V HA -0.236 3.885 4.120 0.001 0.000 0.246 171 V C 2.369 178.456 176.094 -0.011 0.000 1.047 171 V CA 2.047 64.306 62.300 -0.069 0.000 1.015 171 V CB -0.670 31.007 31.823 -0.243 0.000 0.642 171 V HN 0.574 nan 8.190 nan 0.000 0.446 172 I N 0.719 121.258 120.570 -0.052 0.000 2.676 172 I HA -0.100 4.070 4.170 0.001 0.000 0.259 172 I C 1.963 178.115 176.117 0.059 0.000 1.194 172 I CA 1.327 62.675 61.300 0.080 0.000 1.473 172 I CB 0.029 38.181 38.000 0.253 0.000 1.096 172 I HN 0.277 nan 8.210 nan 0.000 0.443 173 V N -1.550 118.332 119.914 -0.054 0.000 3.623 173 V HA 0.462 4.583 4.120 0.001 0.000 0.271 173 V C 1.548 177.633 176.094 -0.014 0.000 1.248 173 V CA 0.414 62.675 62.300 -0.066 0.000 1.156 173 V CB -0.990 30.703 31.823 -0.217 0.000 0.870 173 V HN 0.522 nan 8.190 nan 0.000 0.453 174 G N 0.567 109.383 108.800 0.026 0.000 2.136 174 G HA2 -0.300 3.660 3.960 0.001 0.000 0.242 174 G HA3 -0.300 3.660 3.960 0.001 0.000 0.242 174 G C 0.488 175.422 174.900 0.056 0.000 0.989 174 G CA 0.687 45.822 45.100 0.059 0.000 0.682 174 G HN 0.588 nan 8.290 nan 0.000 0.522 175 Q N -2.069 117.763 119.800 0.054 0.000 2.424 175 Q HA 0.158 4.499 4.340 0.001 0.000 0.204 175 Q C 1.054 177.132 176.000 0.129 0.000 0.933 175 Q CA 0.118 55.958 55.803 0.061 0.000 0.929 175 Q CB 0.426 29.183 28.738 0.032 0.000 1.037 175 Q HN 0.608 nan 8.270 nan 0.000 0.511 176 W N 1.503 122.776 121.300 -0.045 0.000 2.316 176 W HA 0.258 4.918 4.660 0.001 0.000 0.311 176 W C -0.771 175.737 176.519 -0.018 0.000 1.217 176 W CA -0.491 56.833 57.345 -0.035 0.000 1.199 176 W CB 1.001 30.434 29.460 -0.045 0.000 1.202 176 W HN -0.321 nan 8.180 nan 0.000 0.528 177 S N 8.641 124.039 115.700 -0.504 0.000 2.474 177 S HA 0.354 4.825 4.470 0.001 0.000 0.321 177 S C -2.322 171.626 174.600 -1.086 0.000 1.080 177 S CA -1.149 56.658 58.200 -0.655 0.000 1.106 177 S CB 1.137 64.155 63.200 -0.303 0.000 0.984 177 S HN 0.317 nan 8.310 nan 0.000 0.464 178 P HA 0.038 nan 4.420 nan 0.000 0.265 178 P C 0.206 177.280 177.300 -0.377 0.000 1.187 178 P CA -0.030 62.505 63.100 -0.942 0.000 0.766 178 P CB 0.367 31.647 31.700 -0.700 0.000 0.820 179 S N 1.377 116.985 115.700 -0.154 0.000 2.641 179 S HA 0.289 4.760 4.470 0.001 0.000 0.261 179 S C 1.816 176.381 174.600 -0.058 0.000 1.257 179 S CA 0.061 58.225 58.200 -0.060 0.000 0.983 179 S CB 0.055 63.275 63.200 0.033 0.000 0.990 179 S HN 0.532 nan 8.310 nan 0.000 0.572 180 G N 0.075 108.854 108.800 -0.035 0.000 2.432 180 G HA2 0.039 4.000 3.960 0.001 0.000 0.219 180 G HA3 0.039 4.000 3.960 0.001 0.000 0.219 180 G C 1.512 176.401 174.900 -0.019 0.000 1.135 180 G CA 0.721 45.802 45.100 -0.031 0.000 0.767 180 G HN 1.072 nan 8.290 nan 0.000 0.550 181 A N 0.941 123.762 122.820 0.002 0.000 1.930 181 A HA -0.010 4.311 4.320 0.001 0.000 0.217 181 A C 2.086 179.670 177.584 -0.000 0.000 1.175 181 A CA 1.914 53.957 52.037 0.009 0.000 0.627 181 A CB -0.278 18.742 19.000 0.034 0.000 0.815 181 A HN 0.275 nan 8.150 nan 0.000 0.443 182 D N -0.213 120.198 120.400 0.018 0.000 2.084 182 D HA -0.126 4.515 4.640 0.001 0.000 0.196 182 D C 2.195 178.474 176.300 -0.035 0.000 0.985 182 D CA 1.088 55.096 54.000 0.014 0.000 0.826 182 D CB -0.396 40.473 40.800 0.115 0.000 0.978 182 D HN 0.396 nan 8.370 nan 0.000 0.456 183 R N 0.917 121.382 120.500 -0.059 0.000 2.113 183 R HA -0.138 4.202 4.340 0.001 0.000 0.244 183 R C 2.306 178.580 176.300 -0.045 0.000 1.142 183 R CA 1.448 57.510 56.100 -0.065 0.000 0.953 183 R CB -0.499 29.757 30.300 -0.073 0.000 0.860 183 R HN 0.111 nan 8.270 nan 0.000 0.438 184 A N 0.949 123.747 122.820 -0.037 0.000 2.070 184 A HA -0.035 4.286 4.320 0.001 0.000 0.220 184 A C 2.093 179.657 177.584 -0.033 0.000 1.159 184 A CA 1.585 53.605 52.037 -0.029 0.000 0.656 184 A CB -0.267 18.721 19.000 -0.021 0.000 0.800 184 A HN 0.418 nan 8.150 nan 0.000 0.453 185 A N -2.038 120.753 122.820 -0.048 0.000 2.275 185 A HA 0.442 4.763 4.320 0.001 0.000 0.212 185 A C 1.726 179.270 177.584 -0.068 0.000 1.201 185 A CA 1.053 53.051 52.037 -0.066 0.000 0.843 185 A CB -0.756 18.178 19.000 -0.109 0.000 0.873 185 A HN 1.789 nan 8.150 nan 0.000 0.492 186 G N -0.291 108.479 108.800 -0.049 0.000 2.162 186 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 186 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 186 G C 0.295 175.173 174.900 -0.037 0.000 0.976 186 G CA 0.275 45.352 45.100 -0.038 0.000 0.655 186 G HN 0.590 nan 8.290 nan 0.000 0.533 187 R N 0.148 120.620 120.500 -0.045 0.000 2.325 187 R HA 0.469 4.810 4.340 0.001 0.000 0.323 187 R C -0.003 176.373 176.300 0.127 0.000 1.177 187 R CA -0.005 56.102 56.100 0.011 0.000 1.018 187 R CB 1.404 31.663 30.300 -0.070 0.000 1.070 187 R HN 0.225 nan 8.270 nan 0.000 0.495 188 V N 4.944 124.930 119.914 0.120 0.000 2.667 188 V HA 0.487 4.608 4.120 0.001 0.000 0.308 188 V C -2.267 173.967 176.094 0.234 0.000 1.048 188 V CA -2.926 59.436 62.300 0.105 0.000 0.928 188 V CB 2.230 34.075 31.823 0.037 0.000 1.004 188 V HN 0.505 nan 8.190 nan 0.000 0.444 189 P HA 0.532 nan 4.420 nan 0.000 0.268 189 P C 0.004 177.419 177.300 0.191 0.000 1.208 189 P CA 0.953 64.253 63.100 0.333 0.000 0.777 189 P CB 0.560 32.415 31.700 0.258 0.000 0.875 190 G N 0.490 109.390 108.800 0.167 0.000 2.359 190 G HA2 -0.092 3.868 3.960 0.001 0.000 0.303 190 G HA3 -0.092 3.868 3.960 0.001 0.000 0.303 190 G C -0.268 174.696 174.900 0.107 0.000 1.293 190 G CA -0.595 44.593 45.100 0.145 0.000 0.964 190 G HN 0.360 nan 8.290 nan 0.000 0.531 191 F N 1.545 121.460 119.950 -0.059 0.000 2.293 191 F HA 0.172 4.700 4.527 0.001 0.000 0.300 191 F C 2.339 178.053 175.800 -0.142 0.000 1.086 191 F CA 2.823 60.708 58.000 -0.192 0.000 1.375 191 F CB -0.172 38.570 39.000 -0.430 0.000 1.045 191 F HN 0.642 nan 8.300 nan 0.000 0.516 192 G N -0.391 108.395 108.800 -0.023 0.000 2.418 192 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 192 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 192 G C 1.751 176.550 174.900 -0.168 0.000 1.158 192 G CA 0.944 45.968 45.100 -0.128 0.000 0.771 192 G HN 0.354 nan 8.290 nan 0.000 0.545 193 V N 0.792 120.645 119.914 -0.102 0.000 2.809 193 V HA -0.000 4.120 4.120 0.001 0.000 0.256 193 V C 2.653 178.663 176.094 -0.139 0.000 1.080 193 V CA 1.093 63.352 62.300 -0.069 0.000 1.102 193 V CB -0.244 31.581 31.823 0.003 0.000 0.705 193 V HN 0.450 nan 8.190 nan 0.000 0.475 194 I N -0.268 120.138 120.570 -0.273 0.000 2.315 194 I HA -0.197 3.974 4.170 0.001 0.000 0.248 194 I C 2.440 178.382 176.117 -0.293 0.000 1.117 194 I CA 1.900 62.994 61.300 -0.344 0.000 1.404 194 I CB -0.641 37.108 38.000 -0.418 0.000 1.071 194 I HN 0.270 nan 8.210 nan 0.000 0.419 195 T N 0.508 114.830 114.554 -0.387 0.000 2.788 195 T HA -0.176 4.175 4.350 0.001 0.000 0.268 195 T C 1.823 176.458 174.700 -0.108 0.000 1.044 195 T CA 1.363 63.300 62.100 -0.272 0.000 1.139 195 T CB -0.335 68.350 68.868 -0.305 0.000 0.867 195 T HN 0.295 nan 8.240 nan 0.000 0.454 196 N N 1.094 119.756 118.700 -0.062 0.000 2.142 196 N HA 0.024 4.765 4.740 0.001 0.000 0.186 196 N C 1.812 177.419 175.510 0.161 0.000 1.023 196 N CA 0.924 54.014 53.050 0.068 0.000 0.852 196 N CB -0.309 38.233 38.487 0.093 0.000 0.998 196 N HN 0.392 nan 8.380 nan 0.000 0.424 197 I N 0.487 121.090 120.570 0.056 0.000 2.226 197 I HA -0.266 3.905 4.170 0.001 0.000 0.245 197 I C 1.714 177.850 176.117 0.033 0.000 1.100 197 I CA 0.626 61.856 61.300 -0.117 0.000 1.374 197 I CB -0.116 37.691 38.000 -0.322 0.000 1.057 197 I HN 0.079 nan 8.210 nan 0.000 0.413 198 I N 0.356 120.968 120.570 0.070 0.000 2.163 198 I HA -0.217 3.954 4.170 0.001 0.000 0.240 198 I C 1.409 177.571 176.117 0.076 0.000 1.081 198 I CA 1.622 62.990 61.300 0.113 0.000 1.353 198 I CB -1.048 36.971 38.000 0.032 0.000 1.054 198 I HN 0.306 nan 8.210 nan 0.000 0.407 199 N N -0.558 118.177 118.700 0.059 0.000 2.453 199 N HA 0.157 4.897 4.740 0.001 0.000 0.267 199 N C 1.193 176.750 175.510 0.078 0.000 1.482 199 N CA 0.556 53.651 53.050 0.074 0.000 0.841 199 N CB 0.156 38.688 38.487 0.075 0.000 1.408 199 N HN 0.126 nan 8.380 nan 0.000 0.490 200 G N -0.423 108.427 108.800 0.082 0.000 2.448 200 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 200 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 200 G C 1.346 176.297 174.900 0.084 0.000 1.127 200 G CA 0.888 46.032 45.100 0.075 0.000 0.766 200 G HN 0.361 nan 8.290 nan 0.000 0.552 201 G N 0.433 109.295 108.800 0.103 0.000 2.470 201 G HA2 -0.068 3.892 3.960 0.001 0.000 0.220 201 G HA3 -0.068 3.892 3.960 0.001 0.000 0.220 201 G C 1.614 176.584 174.900 0.117 0.000 1.121 201 G CA 0.637 45.798 45.100 0.102 0.000 0.766 201 G HN 0.477 nan 8.290 nan 0.000 0.553 202 I N -0.821 119.825 120.570 0.126 0.000 2.729 202 I HA 0.112 4.283 4.170 0.001 0.000 0.256 202 I C 2.481 178.745 176.117 0.245 0.000 1.115 202 I CA 0.531 61.923 61.300 0.154 0.000 1.446 202 I CB 0.242 38.319 38.000 0.128 0.000 1.176 202 I HN 0.108 nan 8.210 nan 0.000 0.446 203 E N -0.480 119.823 120.200 0.172 0.000 2.276 203 E HA 0.077 4.428 4.350 0.001 0.000 0.193 203 E C 0.258 176.814 176.600 -0.074 0.000 0.983 203 E CA 0.135 56.624 56.400 0.148 0.000 0.861 203 E CB 0.457 30.207 29.700 0.084 0.000 0.817 203 E HN 0.375 nan 8.360 nan 0.000 0.485 204 c N 0.213 118.758 118.600 -0.093 0.000 2.365 204 c HA 0.638 5.209 4.570 0.001 0.000 0.349 204 c C 1.495 175.448 174.090 -0.228 0.000 1.191 204 c CA 0.055 56.282 56.329 -0.170 0.000 2.114 204 c CB 0.654 43.117 42.510 -0.078 0.000 2.367 204 c HN 0.681 nan 8.230 nan 0.000 0.530 205 G N 1.192 109.882 108.800 -0.183 0.000 2.175 205 G HA2 -0.201 3.760 3.960 0.001 0.000 0.244 205 G HA3 -0.201 3.760 3.960 0.001 0.000 0.244 205 G C -0.047 174.843 174.900 -0.016 0.000 0.982 205 G CA 0.802 45.857 45.100 -0.074 0.000 0.641 205 G HN 1.211 nan 8.290 nan 0.000 0.527 206 H N -1.339 117.772 119.070 0.068 0.000 2.575 206 H HA 0.575 5.132 4.556 0.001 0.000 0.256 206 H C 1.222 176.557 175.328 0.012 0.000 1.162 206 H CA 0.035 56.104 56.048 0.036 0.000 0.969 206 H CB 0.013 29.790 29.762 0.026 0.000 1.796 206 H HN 1.581 nan 8.280 nan 0.000 0.607 207 G N 0.950 109.763 108.800 0.023 0.000 2.681 207 G HA2 -0.290 3.670 3.960 0.001 0.000 0.220 207 G HA3 -0.290 3.670 3.960 0.001 0.000 0.220 207 G C -0.503 174.172 174.900 -0.375 0.000 1.353 207 G CA -0.462 44.596 45.100 -0.071 0.000 0.872 207 G HN 0.831 nan 8.290 nan 0.000 0.557 208 Q N 0.589 119.998 119.800 -0.653 0.000 2.315 208 Q HA 0.372 4.712 4.340 0.001 0.000 0.289 208 Q C -0.862 174.915 176.000 -0.371 0.000 1.044 208 Q CA 0.862 56.043 55.803 -1.036 0.000 0.920 208 Q CB 0.851 29.236 28.738 -0.588 0.000 1.214 208 Q HN 0.653 nan 8.270 nan 0.000 0.392 209 D N 2.234 122.515 120.400 -0.199 0.000 2.970 209 D HA 0.050 4.691 4.640 0.001 0.000 0.230 209 D C 0.325 176.707 176.300 0.137 0.000 1.276 209 D CA -0.074 53.982 54.000 0.094 0.000 0.910 209 D CB 1.851 42.784 40.800 0.221 0.000 1.590 209 D HN 0.696 nan 8.370 nan 0.000 0.551 210 S N 3.467 119.240 115.700 0.122 0.000 2.447 210 S HA -0.130 4.341 4.470 0.001 0.000 0.233 210 S C 1.563 176.265 174.600 0.171 0.000 1.006 210 S CA 0.614 58.898 58.200 0.139 0.000 0.957 210 S CB 0.039 63.311 63.200 0.121 0.000 0.773 210 S HN 0.508 nan 8.310 nan 0.000 0.507 211 R N 0.750 121.348 120.500 0.163 0.000 2.062 211 R HA 0.093 4.433 4.340 0.001 0.000 0.229 211 R C 2.355 178.644 176.300 -0.018 0.000 1.128 211 R CA 1.264 57.440 56.100 0.126 0.000 0.960 211 R CB -0.892 29.492 30.300 0.141 0.000 0.855 211 R HN 0.314 nan 8.270 nan 0.000 0.432 212 V N 1.514 121.467 119.914 0.066 0.000 2.282 212 V HA -0.294 3.827 4.120 0.001 0.000 0.249 212 V C 2.472 178.631 176.094 0.109 0.000 1.057 212 V CA 2.131 64.472 62.300 0.068 0.000 1.032 212 V CB -0.850 31.087 31.823 0.189 0.000 0.645 212 V HN 0.448 nan 8.190 nan 0.000 0.447 213 A N -0.173 122.759 122.820 0.186 0.000 1.972 213 A HA -0.302 4.019 4.320 0.001 0.000 0.219 213 A C 2.012 179.661 177.584 0.109 0.000 1.169 213 A CA 2.168 54.303 52.037 0.162 0.000 0.635 213 A CB -0.675 18.438 19.000 0.188 0.000 0.810 213 A HN 0.643 nan 8.150 nan 0.000 0.446 214 D N -0.737 119.770 120.400 0.179 0.000 2.097 214 D HA -0.134 4.507 4.640 0.001 0.000 0.197 214 D C 2.181 178.635 176.300 0.257 0.000 0.984 214 D CA 1.345 55.538 54.000 0.321 0.000 0.826 214 D CB -0.081 40.998 40.800 0.465 0.000 0.973 214 D HN 0.442 nan 8.370 nan 0.000 0.460 215 R N -0.050 120.552 120.500 0.171 0.000 2.083 215 R HA -0.082 4.259 4.340 0.001 0.000 0.237 215 R C 2.578 179.038 176.300 0.266 0.000 1.137 215 R CA 1.410 57.682 56.100 0.286 0.000 0.951 215 R CB -0.477 29.916 30.300 0.156 0.000 0.851 215 R HN 0.316 nan 8.270 nan 0.000 0.434 216 I N 0.288 120.950 120.570 0.154 0.000 2.208 216 I HA -0.234 3.936 4.170 0.001 0.000 0.245 216 I C 2.591 178.467 176.117 -0.401 0.000 1.097 216 I CA 1.559 62.812 61.300 -0.077 0.000 1.363 216 I CB -0.801 37.178 38.000 -0.035 0.000 1.051 216 I HN 0.360 nan 8.210 nan 0.000 0.413 217 G N 0.743 109.139 108.800 -0.673 0.000 2.476 217 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 217 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 217 G C 1.499 175.580 174.900 -1.365 0.000 1.164 217 G CA 0.734 44.871 45.100 -1.605 0.000 0.768 217 G HN 0.224 nan 8.290 nan 0.000 0.560 218 F N -0.633 118.818 119.950 -0.831 0.000 2.134 218 F HA 0.023 4.551 4.527 0.001 0.000 0.299 218 F C 2.377 177.682 175.800 -0.825 0.000 1.097 218 F CA 0.981 58.561 58.000 -0.700 0.000 1.264 218 F CB -0.709 38.057 39.000 -0.389 0.000 1.001 218 F HN 0.182 nan 8.300 nan 0.000 0.479 219 Y N 1.311 121.316 120.300 -0.492 0.000 2.145 219 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 219 Y C 2.256 177.845 175.900 -0.519 0.000 1.145 219 Y CA 1.671 59.450 58.100 -0.535 0.000 1.148 219 Y CB -0.660 37.150 38.460 -1.084 0.000 0.981 219 Y HN -0.046 nan 8.280 nan 0.000 0.507 220 K N -0.228 119.695 120.400 -0.796 0.000 2.063 220 K HA -0.246 4.074 4.320 0.001 0.000 0.208 220 K C 2.333 178.638 176.600 -0.492 0.000 1.048 220 K CA 1.759 57.458 56.287 -0.980 0.000 0.928 220 K CB -0.272 31.665 32.500 -0.937 0.000 0.713 220 K HN 0.237 nan 8.250 nan 0.000 0.442 221 R N 0.131 120.407 120.500 -0.373 0.000 2.081 221 R HA -0.172 4.169 4.340 0.001 0.000 0.235 221 R C 2.009 178.350 176.300 0.067 0.000 1.131 221 R CA 1.507 57.529 56.100 -0.130 0.000 0.960 221 R CB -0.197 30.052 30.300 -0.085 0.000 0.856 221 R HN 0.172 nan 8.270 nan 0.000 0.436 222 Y N -0.168 120.081 120.300 -0.086 0.000 2.242 222 Y HA -0.146 4.404 4.550 0.001 0.000 0.291 222 Y C 2.550 178.396 175.900 -0.091 0.000 1.137 222 Y CA 0.055 58.119 58.100 -0.060 0.000 1.181 222 Y CB -1.072 37.383 38.460 -0.008 0.000 0.989 222 Y HN 0.177 nan 8.280 nan 0.000 0.527 223 C N 0.127 119.406 119.300 -0.035 0.000 2.425 223 C HA -0.165 4.295 4.460 0.001 0.000 0.277 223 C C 2.380 177.399 174.990 0.049 0.000 1.280 223 C CA 1.135 60.124 59.018 -0.047 0.000 1.744 223 C CB -0.840 26.805 27.740 -0.157 0.000 1.989 223 C HN 0.492 nan 8.230 nan 0.000 0.491 224 D N 0.736 121.178 120.400 0.070 0.000 2.117 224 D HA -0.044 4.597 4.640 0.001 0.000 0.198 224 D C 1.923 178.247 176.300 0.040 0.000 0.982 224 D CA 1.026 55.069 54.000 0.071 0.000 0.828 224 D CB -0.373 40.469 40.800 0.069 0.000 0.967 224 D HN 0.429 nan 8.370 nan 0.000 0.464 225 I N 0.447 121.045 120.570 0.046 0.000 2.163 225 I HA -0.244 3.927 4.170 0.001 0.000 0.243 225 I C 2.290 178.414 176.117 0.012 0.000 1.085 225 I CA 0.869 62.184 61.300 0.025 0.000 1.347 225 I CB -0.132 37.884 38.000 0.027 0.000 1.044 225 I HN -0.015 nan 8.210 nan 0.000 0.408 226 L N 0.215 121.450 121.223 0.021 0.000 2.291 226 L HA 0.035 4.376 4.340 0.001 0.000 0.214 226 L C 1.244 178.122 176.870 0.013 0.000 1.120 226 L CA 0.747 55.596 54.840 0.016 0.000 0.799 226 L CB -0.528 41.549 42.059 0.031 0.000 0.925 226 L HN 0.553 nan 8.230 nan 0.000 0.446 227 G N 0.571 109.377 108.800 0.011 0.000 2.325 227 G HA2 -0.159 3.802 3.960 0.001 0.000 0.248 227 G HA3 -0.159 3.802 3.960 0.001 0.000 0.248 227 G C -0.571 174.324 174.900 -0.009 0.000 1.108 227 G CA 0.133 45.232 45.100 -0.001 0.000 0.881 227 G HN 0.129 nan 8.290 nan 0.000 0.494 228 V N -0.520 119.388 119.914 -0.009 0.000 3.114 228 V HA 0.936 5.057 4.120 0.001 0.000 0.308 228 V C 0.857 176.913 176.094 -0.063 0.000 1.168 228 V CA 0.254 62.543 62.300 -0.019 0.000 1.015 228 V CB 2.156 33.990 31.823 0.018 0.000 1.050 228 V HN 1.311 nan 8.190 nan 0.000 0.433 229 G N 2.245 110.982 108.800 -0.106 0.000 2.599 229 G HA2 0.332 4.292 3.960 0.001 0.000 0.264 229 G HA3 0.332 4.292 3.960 0.001 0.000 0.264 229 G C -0.204 174.650 174.900 -0.076 0.000 1.200 229 G CA 0.062 45.012 45.100 -0.250 0.000 0.896 229 G HN 0.764 nan 8.290 nan 0.000 0.536 230 Y N 0.529 120.775 120.300 -0.090 0.000 2.544 230 Y HA 0.268 4.818 4.550 0.001 0.000 0.286 230 Y C 1.993 177.967 175.900 0.123 0.000 1.141 230 Y CA -0.235 57.809 58.100 -0.094 0.000 1.299 230 Y CB -0.953 37.438 38.460 -0.116 0.000 1.030 230 Y HN 0.991 nan 8.280 nan 0.000 0.543 231 G N 0.798 109.713 108.800 0.192 0.000 2.698 231 G HA2 -0.252 3.709 3.960 0.001 0.000 0.233 231 G HA3 -0.252 3.709 3.960 0.001 0.000 0.233 231 G C -0.416 174.590 174.900 0.177 0.000 1.352 231 G CA -0.328 44.879 45.100 0.178 0.000 0.879 231 G HN 0.281 nan 8.290 nan 0.000 0.567 232 N N 1.050 119.840 118.700 0.151 0.000 2.592 232 N HA 0.504 5.244 4.740 0.001 0.000 0.292 232 N C 0.303 175.895 175.510 0.136 0.000 1.260 232 N CA -0.274 52.852 53.050 0.126 0.000 0.910 232 N CB 0.617 39.154 38.487 0.084 0.000 1.257 232 N HN 0.794 nan 8.380 nan 0.000 0.569 233 N N 0.289 119.049 118.700 0.100 0.000 2.708 233 N HA -0.148 4.593 4.740 0.001 0.000 0.255 233 N C 0.363 175.926 175.510 0.088 0.000 1.046 233 N CA 0.162 53.256 53.050 0.074 0.000 0.715 233 N CB -1.066 37.465 38.487 0.073 0.000 0.895 233 N HN 0.387 nan 8.380 nan 0.000 0.545 234 L N 0.263 121.543 121.223 0.094 0.000 2.179 234 L HA -0.017 4.324 4.340 0.001 0.000 0.208 234 L C 1.380 178.294 176.870 0.072 0.000 1.096 234 L CA 1.655 56.587 54.840 0.153 0.000 0.779 234 L CB -0.339 41.794 42.059 0.124 0.000 0.922 234 L HN 0.522 nan 8.230 nan 0.000 0.443 235 D N -2.776 117.541 120.400 -0.138 0.000 2.487 235 D HA 0.269 4.910 4.640 0.001 0.000 0.262 235 D C 0.450 176.531 176.300 -0.365 0.000 1.130 235 D CA -0.293 53.443 54.000 -0.440 0.000 1.038 235 D CB 0.979 41.141 40.800 -1.063 0.000 1.142 235 D HN 0.101 nan 8.370 nan 0.000 0.575 236 c N -1.368 116.964 118.600 -0.447 0.000 3.101 236 c HA 0.401 4.971 4.570 0.001 0.000 0.253 236 c C 0.838 174.847 174.090 -0.134 0.000 1.754 236 c CA -0.799 55.395 56.329 -0.224 0.000 1.756 236 c CB -1.815 40.601 42.510 -0.156 0.000 3.227 236 c HN 0.555 nan 8.230 nan 0.000 0.483 237 Y N 1.770 122.030 120.300 -0.066 0.000 2.315 237 Y HA -0.041 4.510 4.550 0.001 0.000 0.288 237 Y C 2.456 178.311 175.900 -0.075 0.000 1.154 237 Y CA 1.468 59.517 58.100 -0.086 0.000 1.229 237 Y CB -0.587 37.851 38.460 -0.036 0.000 0.980 237 Y HN 0.489 nan 8.280 nan 0.000 0.540 238 S N -1.248 114.496 115.700 0.074 0.000 2.559 238 S HA 0.108 4.579 4.470 0.001 0.000 0.226 238 S C 0.359 174.951 174.600 -0.013 0.000 1.000 238 S CA -0.322 57.898 58.200 0.034 0.000 0.948 238 S CB 0.225 63.448 63.200 0.039 0.000 0.870 238 S HN 0.360 nan 8.310 nan 0.000 0.497 239 Q N 1.554 121.328 119.800 -0.045 0.000 2.293 239 Q HA 0.334 4.674 4.340 0.001 0.000 0.251 239 Q C -0.246 175.702 176.000 -0.086 0.000 0.930 239 Q CA -0.042 55.712 55.803 -0.081 0.000 0.893 239 Q CB 0.882 29.550 28.738 -0.116 0.000 1.215 239 Q HN 0.185 nan 8.270 nan 0.000 0.425 240 R N 2.425 122.865 120.500 -0.099 0.000 2.543 240 R HA 0.162 4.503 4.340 0.001 0.000 0.277 240 R C -2.232 173.980 176.300 -0.147 0.000 1.074 240 R CA -1.366 54.679 56.100 -0.091 0.000 1.076 240 R CB -0.010 30.242 30.300 -0.078 0.000 0.993 240 R HN 0.379 nan 8.270 nan 0.000 0.459 241 P HA -0.042 nan 4.420 nan 0.000 0.269 241 P C -0.626 176.639 177.300 -0.058 0.000 1.209 241 P CA 0.042 63.116 63.100 -0.042 0.000 0.776 241 P CB 0.382 32.106 31.700 0.040 0.000 0.876 242 F N 0.783 120.729 119.950 -0.006 0.000 2.595 242 F HA 0.197 4.725 4.527 0.001 0.000 0.359 242 F C 1.457 177.260 175.800 0.004 0.000 1.147 242 F CA 0.590 58.586 58.000 -0.005 0.000 1.341 242 F CB -0.047 38.933 39.000 -0.032 0.000 1.104 242 F HN 0.288 nan 8.300 nan 0.000 0.603 243 A N 0.000 122.946 122.820 0.211 0.000 2.254 243 A HA 0.000 4.321 4.320 0.001 0.000 0.244 243 A CA 0.000 52.106 52.037 0.116 0.000 0.836 243 A CB 0.000 19.049 19.000 0.082 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486