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 2htk_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 2 I N 0.421 120.976 120.570 -0.024 0.000 2.588 2 I HA 0.282 4.453 4.170 0.002 0.000 0.283 2 I C 0.257 176.361 176.117 -0.022 0.000 1.119 2 I CA -0.638 60.652 61.300 -0.016 0.000 1.419 2 I CB 0.582 38.572 38.000 -0.016 0.000 1.394 2 I HN 0.291 nan 8.210 nan 0.000 0.562 3 V N 7.398 127.308 119.914 -0.007 0.000 2.347 3 V HA 0.365 4.486 4.120 0.002 0.000 0.280 3 V C 0.298 176.395 176.094 0.005 0.000 1.021 3 V CA -0.653 61.647 62.300 -0.000 0.000 0.847 3 V CB 1.455 33.283 31.823 0.008 0.000 0.990 3 V HN 0.440 nan 8.190 nan 0.000 0.444 4 L N 4.664 125.888 121.223 0.001 0.000 2.292 4 L HA 0.589 4.930 4.340 0.002 0.000 0.284 4 L C 0.130 177.019 176.870 0.033 0.000 1.065 4 L CA -0.032 54.810 54.840 0.003 0.000 0.806 4 L CB 1.559 43.596 42.059 -0.035 0.000 1.175 4 L HN 0.630 nan 8.230 nan 0.000 0.431 5 T N 2.110 116.691 114.554 0.044 0.000 2.963 5 T HA 0.274 4.625 4.350 0.002 0.000 0.328 5 T C -0.421 174.325 174.700 0.077 0.000 1.048 5 T CA -0.728 61.407 62.100 0.057 0.000 1.033 5 T CB 0.992 69.889 68.868 0.048 0.000 1.010 5 T HN 0.454 nan 8.240 nan 0.000 0.469 6 Q N 1.672 121.527 119.800 0.092 0.000 2.296 6 Q HA 0.272 4.613 4.340 0.002 0.000 0.262 6 Q C 1.224 177.288 176.000 0.106 0.000 0.981 6 Q CA -0.357 55.523 55.803 0.127 0.000 0.905 6 Q CB 1.390 30.219 28.738 0.152 0.000 1.186 6 Q HN 0.681 nan 8.270 nan 0.000 0.399 7 S N 3.800 119.568 115.700 0.113 0.000 2.361 7 S HA -0.034 4.437 4.470 0.002 0.000 0.214 7 S C -1.406 173.234 174.600 0.067 0.000 1.034 7 S CA 0.556 58.805 58.200 0.081 0.000 1.025 7 S CB -0.652 62.595 63.200 0.078 0.000 0.996 7 S HN 0.525 nan 8.310 nan 0.000 0.422 8 P HA 0.367 nan 4.420 nan 0.000 0.276 8 P C -0.141 177.192 177.300 0.055 0.000 1.264 8 P CA 0.060 63.194 63.100 0.056 0.000 0.769 8 P CB 1.133 32.867 31.700 0.057 0.000 0.840 9 A N 4.660 127.502 122.820 0.037 0.000 1.854 9 A HA 0.049 4.370 4.320 0.002 0.000 0.214 9 A C 0.822 178.416 177.584 0.018 0.000 1.192 9 A CA 1.150 53.203 52.037 0.026 0.000 0.611 9 A CB -0.490 18.519 19.000 0.015 0.000 0.832 9 A HN 0.554 nan 8.150 nan 0.000 0.442 10 I N -0.143 120.436 120.570 0.016 0.000 2.533 10 I HA 0.511 4.683 4.170 0.002 0.000 0.290 10 I C -0.503 175.633 176.117 0.031 0.000 1.056 10 I CA -0.446 60.864 61.300 0.018 0.000 1.057 10 I CB 2.031 40.029 38.000 -0.004 0.000 1.240 10 I HN 0.492 nan 8.210 nan 0.000 0.423 11 M N 2.763 122.393 119.600 0.051 0.000 2.520 11 M HA 0.736 5.217 4.480 0.002 0.000 0.283 11 M C -1.593 174.756 176.300 0.081 0.000 1.237 11 M CA -0.447 54.888 55.300 0.059 0.000 0.885 11 M CB 2.512 35.145 32.600 0.055 0.000 1.727 11 M HN 0.332 nan 8.290 nan 0.000 0.468 12 S N 1.253 117.006 115.700 0.088 0.000 2.521 12 S HA 0.975 5.446 4.470 0.002 0.000 0.295 12 S C -1.139 173.511 174.600 0.084 0.000 1.098 12 S CA -0.698 57.572 58.200 0.116 0.000 0.999 12 S CB 1.936 65.248 63.200 0.187 0.000 1.034 12 S HN 0.952 nan 8.310 nan 0.000 0.483 13 A N 1.624 124.484 122.820 0.066 0.000 2.520 13 A HA 0.866 5.187 4.320 0.002 0.000 0.298 13 A C -0.485 177.110 177.584 0.018 0.000 1.051 13 A CA -0.714 51.344 52.037 0.035 0.000 0.690 13 A CB 1.062 20.072 19.000 0.017 0.000 1.281 13 A HN 1.073 nan 8.150 nan 0.000 0.402 14 A N 2.309 125.131 122.820 0.003 0.000 2.351 14 A HA 0.705 5.026 4.320 0.002 0.000 0.257 14 A C -2.507 175.067 177.584 -0.018 0.000 1.087 14 A CA -1.388 50.640 52.037 -0.014 0.000 0.798 14 A CB -0.530 18.459 19.000 -0.018 0.000 1.033 14 A HN 0.516 nan 8.150 nan 0.000 0.488 15 P HA 0.290 nan 4.420 nan 0.000 0.262 15 P C 0.441 177.727 177.300 -0.023 0.000 1.199 15 P CA 1.974 65.062 63.100 -0.019 0.000 0.763 15 P CB 0.375 32.065 31.700 -0.017 0.000 0.790 16 G N 1.764 110.546 108.800 -0.029 0.000 2.851 16 G HA2 -0.046 3.915 3.960 0.002 0.000 0.272 16 G HA3 -0.046 3.915 3.960 0.002 0.000 0.272 16 G C -0.975 173.903 174.900 -0.036 0.000 1.100 16 G CA -0.516 44.564 45.100 -0.033 0.000 1.197 16 G HN 0.639 nan 8.290 nan 0.000 0.561 17 D N -0.052 120.319 120.400 -0.048 0.000 2.803 17 D HA 0.282 4.923 4.640 0.002 0.000 0.218 17 D C -0.338 175.920 176.300 -0.068 0.000 1.245 17 D CA -0.712 53.260 54.000 -0.047 0.000 0.821 17 D CB 1.376 42.155 40.800 -0.034 0.000 1.626 17 D HN 0.221 nan 8.370 nan 0.000 0.487 18 K N 2.430 122.793 120.400 -0.062 0.000 2.315 18 K HA 0.326 4.647 4.320 0.002 0.000 0.291 18 K C -0.788 175.765 176.600 -0.078 0.000 1.074 18 K CA -0.327 55.913 56.287 -0.077 0.000 0.936 18 K CB 0.413 32.876 32.500 -0.062 0.000 1.049 18 K HN 0.153 nan 8.250 nan 0.000 0.471 19 V N 4.150 123.998 119.914 -0.110 0.000 2.394 19 V HA 0.260 4.381 4.120 0.002 0.000 0.282 19 V C -0.329 175.693 176.094 -0.121 0.000 1.031 19 V CA -0.511 61.727 62.300 -0.104 0.000 0.881 19 V CB 1.689 33.438 31.823 -0.122 0.000 0.982 19 V HN 0.767 nan 8.190 nan 0.000 0.451 20 T N 6.292 120.797 114.554 -0.082 0.000 2.906 20 T HA 0.546 4.897 4.350 0.002 0.000 0.302 20 T C -0.427 174.246 174.700 -0.044 0.000 1.002 20 T CA -0.462 61.589 62.100 -0.081 0.000 0.988 20 T CB 1.015 69.849 68.868 -0.056 0.000 0.972 20 T HN 0.690 nan 8.240 nan 0.000 0.447 21 M N 1.236 120.798 119.600 -0.063 0.000 2.311 21 M HA 0.654 5.135 4.480 0.002 0.000 0.325 21 M C -0.571 175.793 176.300 0.106 0.000 1.061 21 M CA -0.700 54.615 55.300 0.025 0.000 0.957 21 M CB 1.365 33.994 32.600 0.048 0.000 1.646 21 M HN 0.262 nan 8.290 nan 0.000 0.434 22 T N 1.159 115.812 114.554 0.164 0.000 2.847 22 T HA 0.454 4.805 4.350 0.002 0.000 0.279 22 T C -0.538 174.368 174.700 0.343 0.000 0.984 22 T CA -0.587 61.648 62.100 0.224 0.000 0.988 22 T CB 1.461 70.412 68.868 0.138 0.000 1.040 22 T HN 0.870 nan 8.240 nan 0.000 0.528 23 c N 2.283 121.076 118.600 0.322 0.000 3.171 23 c HA 0.508 5.079 4.570 0.002 0.000 0.336 23 c C -0.380 173.813 174.090 0.171 0.000 1.035 23 c CA -0.635 55.824 56.329 0.216 0.000 1.361 23 c CB -1.026 41.543 42.510 0.099 0.000 1.804 23 c HN 0.848 nan 8.230 nan 0.000 0.535 24 S N 3.465 119.240 115.700 0.125 0.000 2.499 24 S HA 0.741 5.212 4.470 0.002 0.000 0.279 24 S C 0.341 174.988 174.600 0.077 0.000 1.219 24 S CA -0.178 58.086 58.200 0.106 0.000 1.062 24 S CB 1.464 64.711 63.200 0.079 0.000 0.978 24 S HN 1.143 nan 8.310 nan 0.000 0.489 25 A N 2.106 124.977 122.820 0.084 0.000 2.295 25 A HA 0.614 4.935 4.320 0.002 0.000 0.318 25 A C 1.307 178.917 177.584 0.043 0.000 1.134 25 A CA -0.381 51.688 52.037 0.053 0.000 0.827 25 A CB 0.498 19.534 19.000 0.060 0.000 1.136 25 A HN 0.854 nan 8.150 nan 0.000 0.493 26 S N 1.164 116.881 115.700 0.029 0.000 2.345 26 S HA -0.023 4.448 4.470 0.002 0.000 0.219 26 S C 1.188 175.805 174.600 0.028 0.000 1.031 26 S CA 1.580 59.795 58.200 0.025 0.000 0.984 26 S CB -0.417 62.793 63.200 0.017 0.000 0.874 26 S HN 0.640 nan 8.310 nan 0.000 0.451 27 S N 0.381 116.099 115.700 0.029 0.000 2.638 27 S HA 0.599 5.071 4.470 0.002 0.000 0.256 27 S C -0.128 174.499 174.600 0.045 0.000 1.089 27 S CA -0.593 57.627 58.200 0.033 0.000 1.020 27 S CB 0.815 64.033 63.200 0.030 0.000 1.252 27 S HN 0.423 nan 8.310 nan 0.000 0.542 28 S N 1.153 116.883 115.700 0.049 0.000 2.442 28 S HA 0.654 5.125 4.470 0.002 0.000 0.297 28 S C -0.626 174.018 174.600 0.073 0.000 1.131 28 S CA -0.661 57.578 58.200 0.065 0.000 1.092 28 S CB 0.033 63.267 63.200 0.056 0.000 0.998 28 S HN 0.540 nan 8.310 nan 0.000 0.478 29 V N 2.316 122.291 119.914 0.102 0.000 3.126 29 V HA 1.023 5.145 4.120 0.002 0.000 0.314 29 V C -0.580 175.581 176.094 0.111 0.000 1.138 29 V CA -0.918 61.424 62.300 0.070 0.000 1.034 29 V CB 1.714 33.523 31.823 -0.024 0.000 1.075 29 V HN 0.911 nan 8.190 nan 0.000 0.442 30 S N -0.315 115.415 115.700 0.051 0.000 2.536 30 S HA 0.714 5.185 4.470 0.002 0.000 0.271 30 S C -1.082 173.546 174.600 0.047 0.000 1.134 30 S CA -0.636 57.606 58.200 0.069 0.000 0.897 30 S CB 0.916 64.234 63.200 0.196 0.000 1.094 30 S HN 1.625 nan 8.310 nan 0.000 0.473 31 Y N 0.629 120.884 120.300 -0.076 0.000 3.001 31 Y HA -0.209 4.342 4.550 0.002 0.000 0.187 31 Y C 0.518 176.140 175.900 -0.463 0.000 1.462 31 Y CA 0.487 58.493 58.100 -0.157 0.000 0.936 31 Y CB -1.925 36.507 38.460 -0.047 0.000 1.337 31 Y HN 0.872 nan 8.280 nan 0.000 0.428 32 I N -1.232 119.017 120.570 -0.534 0.000 3.079 32 I HA 0.510 4.681 4.170 0.002 0.000 0.295 32 I C 0.627 176.334 176.117 -0.683 0.000 1.094 32 I CA -0.455 60.429 61.300 -0.693 0.000 1.295 32 I CB 0.831 38.363 38.000 -0.781 0.000 1.443 32 I HN 0.206 nan 8.210 nan 0.000 0.607 33 H N 1.439 120.367 119.070 -0.237 0.000 2.679 33 H HA 0.398 4.955 4.556 0.002 0.000 0.367 33 H C -1.778 173.313 175.328 -0.395 0.000 1.162 33 H CA -0.530 55.410 56.048 -0.180 0.000 1.181 33 H CB 1.311 30.988 29.762 -0.141 0.000 1.693 33 H HN 0.666 nan 8.280 nan 0.000 0.538 34 W N 1.425 122.689 121.300 -0.060 0.000 2.632 34 W HA 0.420 5.082 4.660 0.003 0.000 0.328 34 W C -0.982 175.495 176.519 -0.070 0.000 1.044 34 W CA -0.581 56.786 57.345 0.037 0.000 1.225 34 W CB 1.056 30.610 29.460 0.157 0.000 1.396 34 W HN 0.404 nan 8.180 nan 0.000 0.499 35 Y N 1.360 122.018 120.300 0.598 0.000 2.409 35 Y HA 0.318 4.869 4.550 0.002 0.000 0.343 35 Y C 0.061 176.189 175.900 0.381 0.000 0.973 35 Y CA -1.306 57.078 58.100 0.472 0.000 1.064 35 Y CB 1.943 40.647 38.460 0.406 0.000 1.207 35 Y HN 0.298 nan 8.280 nan 0.000 0.452 36 Q N 3.669 123.618 119.800 0.249 0.000 2.368 36 Q HA 0.242 4.583 4.340 0.002 0.000 0.256 36 Q C -1.157 174.768 176.000 -0.124 0.000 0.980 36 Q CA -0.649 55.043 55.803 -0.185 0.000 0.887 36 Q CB 1.087 29.305 28.738 -0.867 0.000 1.221 36 Q HN 0.762 nan 8.270 nan 0.000 0.458 37 Q N 4.427 124.173 119.800 -0.091 0.000 2.394 37 Q HA 0.283 4.624 4.340 0.002 0.000 0.259 37 Q C -1.116 174.807 176.000 -0.129 0.000 1.021 37 Q CA -0.426 55.361 55.803 -0.027 0.000 0.805 37 Q CB 1.021 29.854 28.738 0.159 0.000 1.226 37 Q HN 0.492 nan 8.270 nan 0.000 0.476 38 K N 1.123 121.445 120.400 -0.129 0.000 2.107 38 K HA 0.274 4.595 4.320 0.002 0.000 0.251 38 K C -0.222 176.341 176.600 -0.061 0.000 1.012 38 K CA -0.388 55.830 56.287 -0.114 0.000 0.920 38 K CB 0.918 33.359 32.500 -0.098 0.000 1.033 38 K HN 0.466 nan 8.250 nan 0.000 0.478 39 S N 1.054 116.723 115.700 -0.051 0.000 2.507 39 S HA 0.189 4.660 4.470 0.002 0.000 0.299 39 S C 0.931 175.517 174.600 -0.023 0.000 1.214 39 S CA 0.671 58.854 58.200 -0.029 0.000 1.137 39 S CB -0.068 63.118 63.200 -0.024 0.000 1.009 39 S HN 0.901 nan 8.310 nan 0.000 0.512 40 G N 2.460 111.249 108.800 -0.018 0.000 2.159 40 G HA2 -0.206 3.755 3.960 0.002 0.000 0.227 40 G HA3 -0.206 3.755 3.960 0.002 0.000 0.227 40 G C 0.177 175.066 174.900 -0.018 0.000 0.986 40 G CA 0.130 45.220 45.100 -0.017 0.000 0.651 40 G HN 0.832 nan 8.290 nan 0.000 0.523 41 T N 0.030 114.572 114.554 -0.020 0.000 2.906 41 T HA 0.626 4.977 4.350 0.002 0.000 0.295 41 T C 0.612 175.301 174.700 -0.018 0.000 1.075 41 T CA 0.612 62.702 62.100 -0.017 0.000 1.005 41 T CB 1.314 70.175 68.868 -0.012 0.000 1.136 41 T HN 0.577 nan 8.240 nan 0.000 0.498 42 S N 4.141 119.833 115.700 -0.013 0.000 2.558 42 S HA 0.197 4.668 4.470 0.002 0.000 0.291 42 S C -2.338 172.263 174.600 0.002 0.000 1.306 42 S CA -0.591 57.600 58.200 -0.015 0.000 1.056 42 S CB -0.022 63.177 63.200 -0.002 0.000 0.836 42 S HN 0.562 nan 8.310 nan 0.000 0.504 43 P HA 0.193 nan 4.420 nan 0.000 0.266 43 P C -0.499 176.879 177.300 0.131 0.000 1.195 43 P CA 0.061 63.191 63.100 0.050 0.000 0.768 43 P CB 0.405 32.078 31.700 -0.045 0.000 0.838 44 K N 1.778 122.319 120.400 0.234 0.000 2.371 44 K HA 0.391 4.712 4.320 0.002 0.000 0.251 44 K C -0.129 176.794 176.600 0.539 0.000 0.934 44 K CA -0.963 55.518 56.287 0.323 0.000 0.798 44 K CB 2.157 34.818 32.500 0.269 0.000 1.204 44 K HN 0.277 nan 8.250 nan 0.000 0.427 45 R N 2.232 123.039 120.500 0.511 0.000 2.421 45 R HA -0.003 4.338 4.340 0.002 0.000 0.305 45 R C -0.060 176.511 176.300 0.451 0.000 1.039 45 R CA 0.299 56.637 56.100 0.397 0.000 1.003 45 R CB 0.391 30.838 30.300 0.244 0.000 0.959 45 R HN 0.756 nan 8.270 nan 0.000 0.427 46 W N 4.361 125.695 121.300 0.056 0.000 3.539 46 W HA 0.232 4.893 4.660 0.002 0.000 0.233 46 W C -0.029 176.540 176.519 0.084 0.000 0.900 46 W CA -0.070 57.301 57.345 0.043 0.000 2.360 46 W CB 0.459 29.942 29.460 0.038 0.000 1.171 46 W HN 0.363 nan 8.180 nan 0.000 0.627 47 I N 1.193 121.965 120.570 0.337 0.000 2.441 47 I HA 0.221 4.392 4.170 0.002 0.000 0.295 47 I C -1.004 175.338 176.117 0.375 0.000 0.994 47 I CA -1.039 60.413 61.300 0.253 0.000 1.144 47 I CB 1.616 39.753 38.000 0.229 0.000 1.314 47 I HN -0.034 nan 8.210 nan 0.000 0.445 48 Y N 2.808 123.234 120.300 0.210 0.000 2.512 48 Y HA 0.501 5.053 4.550 0.002 0.000 0.348 48 Y C -0.558 175.522 175.900 0.300 0.000 0.990 48 Y CA -1.503 56.809 58.100 0.354 0.000 1.033 48 Y CB 1.187 39.795 38.460 0.246 0.000 1.259 48 Y HN 0.567 nan 8.280 nan 0.000 0.461 49 D N 3.261 123.891 120.400 0.383 0.000 2.828 49 D HA -0.198 4.443 4.640 0.002 0.000 0.241 49 D C 0.582 176.994 176.300 0.186 0.000 1.142 49 D CA 1.655 55.822 54.000 0.280 0.000 0.755 49 D CB -1.193 39.799 40.800 0.320 0.000 1.014 49 D HN 1.027 nan 8.370 nan 0.000 0.420 50 T N -2.587 112.031 114.554 0.106 0.000 11.562 50 T HA -0.364 3.987 4.350 0.002 0.000 0.412 50 T C 1.246 176.046 174.700 0.166 0.000 1.498 50 T CA 2.959 65.156 62.100 0.160 0.000 2.462 50 T CB -1.237 67.698 68.868 0.112 0.000 2.836 50 T HN 0.720 nan 8.240 nan 0.000 0.936 51 S N -1.091 114.646 115.700 0.063 0.000 2.483 51 S HA 0.278 4.750 4.470 0.002 0.000 0.280 51 S C -0.095 174.441 174.600 -0.107 0.000 1.059 51 S CA -0.600 57.599 58.200 -0.002 0.000 1.359 51 S CB 0.502 63.702 63.200 0.000 0.000 1.171 51 S HN 0.545 nan 8.310 nan 0.000 0.625 52 K N 2.254 122.497 120.400 -0.262 0.000 2.379 52 K HA 0.402 4.723 4.320 0.002 0.000 0.284 52 K C -0.664 175.678 176.600 -0.430 0.000 1.044 52 K CA -0.060 55.951 56.287 -0.460 0.000 0.974 52 K CB 0.689 32.677 32.500 -0.853 0.000 0.962 52 K HN 0.317 nan 8.250 nan 0.000 0.474 53 L N 2.864 123.957 121.223 -0.216 0.000 2.349 53 L HA 0.125 4.466 4.340 0.002 0.000 0.275 53 L C 0.530 177.397 176.870 -0.005 0.000 1.115 53 L CA -0.390 54.366 54.840 -0.141 0.000 0.820 53 L CB 0.866 42.834 42.059 -0.152 0.000 1.135 53 L HN 0.647 nan 8.230 nan 0.000 0.445 54 T N 1.103 115.666 114.554 0.014 0.000 2.918 54 T HA -0.016 4.336 4.350 0.002 0.000 0.302 54 T C 0.518 175.184 174.700 -0.056 0.000 1.045 54 T CA -0.383 61.764 62.100 0.078 0.000 1.114 54 T CB 1.084 69.969 68.868 0.030 0.000 0.965 54 T HN 0.651 nan 8.240 nan 0.000 0.540 55 S N 1.487 117.182 115.700 -0.009 0.000 2.670 55 S HA 0.326 4.797 4.470 0.002 0.000 0.308 55 S C 1.431 175.990 174.600 -0.069 0.000 1.232 55 S CA 0.701 58.882 58.200 -0.032 0.000 1.126 55 S CB -1.124 62.072 63.200 -0.006 0.000 0.897 55 S HN 1.150 nan 8.310 nan 0.000 0.508 56 G N 3.399 112.137 108.800 -0.102 0.000 2.481 56 G HA2 -0.207 3.754 3.960 0.002 0.000 0.200 56 G HA3 -0.207 3.754 3.960 0.002 0.000 0.200 56 G C -0.013 174.756 174.900 -0.219 0.000 1.012 56 G CA -0.232 44.802 45.100 -0.109 0.000 0.676 56 G HN 1.041 nan 8.290 nan 0.000 0.488 57 V N 4.800 124.450 119.914 -0.441 0.000 2.485 57 V HA 0.348 4.469 4.120 0.002 0.000 0.287 57 V C -0.979 174.941 176.094 -0.289 0.000 1.022 57 V CA -0.703 61.166 62.300 -0.718 0.000 1.067 57 V CB 0.641 31.777 31.823 -1.146 0.000 0.967 57 V HN 0.378 nan 8.190 nan 0.000 0.479 58 P HA 0.031 nan 4.420 nan 0.000 0.268 58 P C 0.888 178.244 177.300 0.092 0.000 1.208 58 P CA -0.026 63.116 63.100 0.070 0.000 0.777 58 P CB 0.733 32.562 31.700 0.215 0.000 0.875 59 V N 0.878 120.821 119.914 0.047 0.000 3.380 59 V HA -0.154 3.968 4.120 0.002 0.000 0.268 59 V C 2.329 178.437 176.094 0.024 0.000 1.168 59 V CA 1.218 63.531 62.300 0.023 0.000 1.156 59 V CB -1.649 30.172 31.823 -0.002 0.000 0.785 59 V HN 0.554 nan 8.190 nan 0.000 0.487 60 R N 0.010 120.530 120.500 0.034 0.000 2.152 60 R HA -0.011 4.330 4.340 0.002 0.000 0.232 60 R C 0.636 176.849 176.300 -0.144 0.000 1.117 60 R CA 0.738 56.798 56.100 -0.066 0.000 0.981 60 R CB -0.604 29.631 30.300 -0.107 0.000 0.870 60 R HN 0.443 nan 8.270 nan 0.000 0.451 61 F N 2.249 122.168 119.950 -0.051 0.000 2.443 61 F HA 0.190 4.719 4.527 0.002 0.000 0.353 61 F C 0.580 176.308 175.800 -0.119 0.000 1.101 61 F CA 0.329 58.281 58.000 -0.080 0.000 1.226 61 F CB 1.330 40.296 39.000 -0.057 0.000 1.140 61 F HN 0.184 nan 8.300 nan 0.000 0.557 62 S N 1.256 116.969 115.700 0.021 0.000 2.596 62 S HA 0.923 5.394 4.470 0.002 0.000 0.270 62 S C -0.744 173.797 174.600 -0.098 0.000 1.155 62 S CA -0.764 57.411 58.200 -0.043 0.000 0.827 62 S CB 1.717 64.880 63.200 -0.062 0.000 1.130 62 S HN 0.959 nan 8.310 nan 0.000 0.467 63 G N -0.033 108.722 108.800 -0.074 0.000 2.660 63 G HA2 0.813 4.774 3.960 0.002 0.000 0.294 63 G HA3 0.813 4.774 3.960 0.002 0.000 0.294 63 G C -0.984 173.923 174.900 0.011 0.000 1.369 63 G CA -0.327 44.735 45.100 -0.063 0.000 0.912 63 G HN 1.831 nan 8.290 nan 0.000 0.479 64 S N -1.320 114.419 115.700 0.065 0.000 2.595 64 S HA 0.940 5.411 4.470 0.002 0.000 0.270 64 S C -0.269 174.366 174.600 0.059 0.000 1.145 64 S CA 0.024 58.254 58.200 0.049 0.000 0.825 64 S CB 1.524 64.715 63.200 -0.015 0.000 1.107 64 S HN 2.676 nan 8.310 nan 0.000 0.461 65 G N 0.035 108.777 108.800 -0.095 0.000 2.361 65 G HA2 0.547 4.508 3.960 0.002 0.000 0.305 65 G HA3 0.547 4.508 3.960 0.002 0.000 0.305 65 G C -0.967 173.457 174.900 -0.793 0.000 1.367 65 G CA 0.090 44.930 45.100 -0.433 0.000 0.951 65 G HN 2.304 nan 8.290 nan 0.000 0.615 66 S N -1.563 113.486 115.700 -1.084 0.000 2.543 66 S HA 0.797 5.268 4.470 0.002 0.000 0.274 66 S C 0.961 175.268 174.600 -0.489 0.000 1.149 66 S CA 0.725 58.495 58.200 -0.715 0.000 0.866 66 S CB 1.341 64.353 63.200 -0.313 0.000 1.111 66 S HN 2.944 nan 8.310 nan 0.000 0.457 67 G N 1.537 110.254 108.800 -0.138 0.000 3.639 67 G HA2 -0.360 3.601 3.960 0.002 0.000 0.224 67 G HA3 -0.360 3.601 3.960 0.002 0.000 0.224 67 G C 0.801 175.757 174.900 0.094 0.000 1.339 67 G CA 1.542 46.645 45.100 0.006 0.000 0.933 67 G HN 1.863 nan 8.290 nan 0.000 0.568 68 T N -1.415 113.165 114.554 0.043 0.000 3.207 68 T HA 0.477 4.829 4.350 0.002 0.000 0.277 68 T C -0.025 174.742 174.700 0.111 0.000 0.865 68 T CA 1.671 63.830 62.100 0.098 0.000 0.857 68 T CB 0.026 68.921 68.868 0.044 0.000 1.240 68 T HN 1.307 nan 8.240 nan 0.000 0.618 69 S N 1.147 116.849 115.700 0.003 0.000 2.721 69 S HA 0.694 5.165 4.470 0.002 0.000 0.264 69 S C -1.700 172.855 174.600 -0.074 0.000 1.161 69 S CA -0.482 57.737 58.200 0.032 0.000 1.113 69 S CB 0.224 63.420 63.200 -0.007 0.000 1.079 69 S HN 0.283 nan 8.310 nan 0.000 0.479 70 Y N 1.747 122.101 120.300 0.090 0.000 2.631 70 Y HA 0.791 5.343 4.550 0.002 0.000 0.328 70 Y C 0.614 176.669 175.900 0.258 0.000 1.118 70 Y CA -0.659 57.535 58.100 0.156 0.000 1.206 70 Y CB 2.036 40.605 38.460 0.182 0.000 1.337 70 Y HN 0.697 nan 8.280 nan 0.000 0.515 71 S N 0.682 116.644 115.700 0.437 0.000 2.543 71 S HA 0.523 4.995 4.470 0.002 0.000 0.273 71 S C -1.816 172.716 174.600 -0.113 0.000 1.152 71 S CA -0.900 57.434 58.200 0.224 0.000 0.910 71 S CB 0.992 64.236 63.200 0.072 0.000 1.105 71 S HN 0.765 nan 8.310 nan 0.000 0.465 72 L N 2.688 123.505 121.223 -0.676 0.000 2.312 72 L HA 0.753 5.095 4.340 0.002 0.000 0.281 72 L C -0.768 175.834 176.870 -0.447 0.000 1.070 72 L CA 0.159 54.452 54.840 -0.912 0.000 0.805 72 L CB 1.489 42.584 42.059 -1.607 0.000 1.174 72 L HN 0.972 nan 8.230 nan 0.000 0.434 73 T N 5.537 119.901 114.554 -0.318 0.000 2.886 73 T HA 0.565 4.916 4.350 0.002 0.000 0.292 73 T C -0.502 174.034 174.700 -0.274 0.000 1.012 73 T CA -0.311 61.648 62.100 -0.235 0.000 0.982 73 T CB 1.465 70.237 68.868 -0.159 0.000 1.018 73 T HN 0.379 nan 8.240 nan 0.000 0.451 74 I N 2.847 123.226 120.570 -0.318 0.000 2.411 74 I HA 0.362 4.533 4.170 0.002 0.000 0.284 74 I C -0.276 175.677 176.117 -0.272 0.000 1.012 74 I CA -0.831 60.206 61.300 -0.439 0.000 1.119 74 I CB 1.400 39.024 38.000 -0.628 0.000 1.261 74 I HN 0.445 nan 8.210 nan 0.000 0.448 75 N N 4.360 122.928 118.700 -0.221 0.000 2.406 75 N HA 0.261 5.003 4.740 0.002 0.000 0.251 75 N C -0.734 174.697 175.510 -0.133 0.000 1.069 75 N CA 0.408 53.372 53.050 -0.143 0.000 0.947 75 N CB 0.462 38.887 38.487 -0.104 0.000 1.111 75 N HN 0.616 nan 8.380 nan 0.000 0.497 76 T N 2.149 116.637 114.554 -0.109 0.000 2.995 76 T HA -0.228 4.123 4.350 0.002 0.000 0.456 76 T C 0.105 174.740 174.700 -0.110 0.000 0.777 76 T CA 0.219 62.267 62.100 -0.087 0.000 2.404 76 T CB -1.191 67.641 68.868 -0.060 0.000 1.682 76 T HN 0.596 nan 8.240 nan 0.000 0.624 77 M N 2.602 122.136 119.600 -0.110 0.000 2.252 77 M HA 0.152 4.634 4.480 0.002 0.000 0.333 77 M C 0.550 176.824 176.300 -0.045 0.000 1.111 77 M CA 0.599 55.835 55.300 -0.106 0.000 1.140 77 M CB 0.411 32.966 32.600 -0.076 0.000 1.538 77 M HN 0.415 nan 8.290 nan 0.000 0.448 78 E N 1.974 122.170 120.200 -0.007 0.000 2.334 78 E HA 0.432 4.783 4.350 0.002 0.000 0.256 78 E C 0.343 176.971 176.600 0.047 0.000 0.958 78 E CA -0.157 56.261 56.400 0.030 0.000 0.821 78 E CB 1.208 30.946 29.700 0.064 0.000 1.269 78 E HN 0.790 nan 8.360 nan 0.000 0.413 79 A N 0.590 123.434 122.820 0.041 0.000 1.898 79 A HA -0.180 4.142 4.320 0.002 0.000 0.216 79 A C 1.411 179.028 177.584 0.055 0.000 1.181 79 A CA 1.842 53.898 52.037 0.032 0.000 0.620 79 A CB -0.614 18.395 19.000 0.015 0.000 0.819 79 A HN 0.626 nan 8.150 nan 0.000 0.442 80 E N -0.506 119.745 120.200 0.084 0.000 2.438 80 E HA 0.005 4.356 4.350 0.002 0.000 0.192 80 E C -0.239 176.465 176.600 0.174 0.000 1.110 80 E CA 0.545 57.010 56.400 0.108 0.000 0.893 80 E CB -0.123 29.648 29.700 0.119 0.000 0.990 80 E HN 0.376 nan 8.360 nan 0.000 0.490 81 D N 1.004 121.519 120.400 0.191 0.000 2.369 81 D HA 0.150 4.792 4.640 0.002 0.000 0.211 81 D C 0.030 176.470 176.300 0.233 0.000 1.077 81 D CA 0.072 54.262 54.000 0.317 0.000 0.842 81 D CB 0.560 41.523 40.800 0.273 0.000 0.947 81 D HN 0.349 nan 8.370 nan 0.000 0.509 82 A N 0.777 123.657 122.820 0.100 0.000 2.476 82 A HA 0.582 4.903 4.320 0.002 0.000 0.275 82 A C 0.347 177.888 177.584 -0.072 0.000 1.133 82 A CA 0.432 52.488 52.037 0.031 0.000 0.797 82 A CB -0.245 18.761 19.000 0.009 0.000 1.081 82 A HN 0.186 nan 8.150 nan 0.000 0.510 83 A N 2.232 124.944 122.820 -0.179 0.000 2.410 83 A HA 0.717 5.038 4.320 0.002 0.000 0.300 83 A C -0.338 176.938 177.584 -0.514 0.000 1.077 83 A CA -0.425 51.391 52.037 -0.370 0.000 0.610 83 A CB 0.143 18.830 19.000 -0.521 0.000 1.371 83 A HN 0.854 nan 8.150 nan 0.000 0.510 84 T N 1.230 115.484 114.554 -0.499 0.000 2.767 84 T HA 0.594 4.945 4.350 0.002 0.000 0.284 84 T C -1.269 173.077 174.700 -0.590 0.000 0.973 84 T CA 0.346 62.169 62.100 -0.462 0.000 0.996 84 T CB 0.119 68.795 68.868 -0.321 0.000 0.927 84 T HN 0.345 nan 8.240 nan 0.000 0.456 85 Y N 1.919 122.123 120.300 -0.159 0.000 2.331 85 Y HA 0.424 4.975 4.550 0.002 0.000 0.338 85 Y C -0.394 175.530 175.900 0.041 0.000 0.976 85 Y CA -1.050 57.079 58.100 0.049 0.000 1.137 85 Y CB 0.940 39.515 38.460 0.191 0.000 1.172 85 Y HN 0.611 nan 8.280 nan 0.000 0.478 86 Y N 2.859 123.462 120.300 0.504 0.000 2.356 86 Y HA 0.355 4.906 4.550 0.003 0.000 0.334 86 Y C 0.392 176.474 175.900 0.304 0.000 0.958 86 Y CA -1.345 56.994 58.100 0.400 0.000 1.196 86 Y CB 0.764 39.468 38.460 0.406 0.000 1.137 86 Y HN 0.728 nan 8.280 nan 0.000 0.485 87 c N 3.000 121.605 118.600 0.008 0.000 2.657 87 c HA 0.596 5.168 4.570 0.002 0.000 0.404 87 c C -0.199 173.746 174.090 -0.243 0.000 1.291 87 c CA -0.406 55.528 56.329 -0.660 0.000 2.218 87 c CB 0.852 42.586 42.510 -1.293 0.000 2.687 87 c HN 0.854 nan 8.230 nan 0.000 0.634 88 Q N 2.203 121.797 119.800 -0.344 0.000 2.281 88 Q HA 0.359 4.700 4.340 0.002 0.000 0.263 88 Q C -1.406 174.433 176.000 -0.268 0.000 0.989 88 Q CA 0.008 55.614 55.803 -0.329 0.000 0.852 88 Q CB 2.124 30.614 28.738 -0.414 0.000 1.337 88 Q HN 1.028 nan 8.270 nan 0.000 0.418 89 Q N 2.041 121.685 119.800 -0.260 0.000 2.215 89 Q HA 0.578 4.919 4.340 0.002 0.000 0.256 89 Q C -0.689 175.325 176.000 0.024 0.000 0.972 89 Q CA -0.435 55.276 55.803 -0.154 0.000 0.889 89 Q CB 1.540 30.180 28.738 -0.163 0.000 1.281 89 Q HN 0.653 nan 8.270 nan 0.000 0.456 90 W N 1.938 123.208 121.300 -0.050 0.000 0.830 90 W HA 0.246 4.906 4.660 -0.000 0.000 0.261 90 W C -0.014 176.534 176.519 0.049 0.000 0.827 90 W CA -0.191 57.166 57.345 0.021 0.000 1.701 90 W CB 0.473 29.980 29.460 0.077 0.000 1.057 90 W HN 0.951 nan 8.180 nan 0.000 0.445 91 S N -0.577 115.272 115.700 0.250 0.000 2.446 91 S HA 0.150 4.621 4.470 0.002 0.000 0.225 91 S C 0.665 175.380 174.600 0.191 0.000 1.016 91 S CA 0.585 58.893 58.200 0.180 0.000 0.943 91 S CB 0.182 63.456 63.200 0.123 0.000 0.786 91 S HN -0.046 nan 8.310 nan 0.000 0.508 92 S N 0.882 116.700 115.700 0.197 0.000 2.500 92 S HA 0.485 4.956 4.470 0.002 0.000 0.301 92 S C -1.098 173.638 174.600 0.227 0.000 1.092 92 S CA -0.686 57.622 58.200 0.181 0.000 1.030 92 S CB 1.301 64.561 63.200 0.099 0.000 1.031 92 S HN 0.546 nan 8.310 nan 0.000 0.483 93 H N 3.597 122.762 119.070 0.158 0.000 2.548 93 H HA 0.495 5.052 4.556 0.002 0.000 0.331 93 H C -2.130 173.225 175.328 0.045 0.000 1.093 93 H CA -1.047 55.084 56.048 0.138 0.000 1.367 93 H CB 0.648 30.527 29.762 0.196 0.000 1.455 93 H HN 0.345 nan 8.280 nan 0.000 0.519 94 P HA 0.107 nan 4.420 nan 0.000 0.282 94 P C -0.971 176.018 177.300 -0.519 0.000 1.249 94 P CA -0.906 61.724 63.100 -0.784 0.000 0.806 94 P CB 1.088 32.429 31.700 -0.599 0.000 0.984 95 Q N 1.290 120.600 119.800 -0.817 0.000 2.333 95 Q HA 0.179 4.521 4.340 0.002 0.000 0.299 95 Q C -0.405 175.323 176.000 -0.453 0.000 1.067 95 Q CA 0.420 55.764 55.803 -0.765 0.000 0.943 95 Q CB -0.903 26.974 28.738 -1.434 0.000 1.233 95 Q HN 0.571 nan 8.270 nan 0.000 0.401 96 T N -0.314 114.042 114.554 -0.329 0.000 2.909 96 T HA 0.734 5.085 4.350 0.002 0.000 0.299 96 T C -0.467 174.110 174.700 -0.206 0.000 1.073 96 T CA -0.744 61.258 62.100 -0.163 0.000 0.999 96 T CB 0.772 69.584 68.868 -0.094 0.000 1.098 96 T HN 0.400 nan 8.240 nan 0.000 0.477 97 F N 0.386 120.277 119.950 -0.099 0.000 2.450 97 F HA 0.688 5.216 4.527 0.001 0.000 0.328 97 F C 1.436 177.238 175.800 0.003 0.000 1.068 97 F CA -0.515 57.462 58.000 -0.039 0.000 1.007 97 F CB 1.202 40.161 39.000 -0.069 0.000 1.251 97 F HN 0.966 nan 8.300 nan 0.000 0.492 98 G N -0.240 108.712 108.800 0.254 0.000 2.562 98 G HA2 0.380 4.341 3.960 0.002 0.000 0.275 98 G HA3 0.380 4.341 3.960 0.002 0.000 0.275 98 G C 0.931 175.992 174.900 0.268 0.000 1.196 98 G CA -0.282 44.929 45.100 0.185 0.000 0.908 98 G HN 0.896 nan 8.290 nan 0.000 0.524 99 G N -1.196 107.710 108.800 0.175 0.000 2.471 99 G HA2 0.427 4.389 3.960 0.002 0.000 0.219 99 G HA3 0.427 4.389 3.960 0.002 0.000 0.219 99 G C 1.009 176.016 174.900 0.177 0.000 1.125 99 G CA 1.061 46.259 45.100 0.162 0.000 0.775 99 G HN 2.028 nan 8.290 nan 0.000 0.548 100 G N -2.298 106.558 108.800 0.094 0.000 2.697 100 G HA2 0.209 4.170 3.960 0.002 0.000 0.686 100 G HA3 0.209 4.170 3.960 0.002 0.000 0.686 100 G C -0.654 174.183 174.900 -0.105 0.000 1.179 100 G CA -0.351 44.598 45.100 -0.252 0.000 0.765 100 G HN 0.597 nan 8.290 nan 0.000 0.649 101 T N 1.887 116.381 114.554 -0.100 0.000 2.840 101 T HA 0.508 4.859 4.350 0.002 0.000 0.287 101 T C 0.129 174.824 174.700 -0.009 0.000 0.991 101 T CA -0.583 61.534 62.100 0.028 0.000 0.964 101 T CB 1.562 70.528 68.868 0.164 0.000 0.954 101 T HN 0.640 nan 8.240 nan 0.000 0.438 102 K N 3.643 124.034 120.400 -0.014 0.000 2.263 102 K HA 0.406 4.728 4.320 0.002 0.000 0.282 102 K C -0.690 175.933 176.600 0.038 0.000 1.089 102 K CA -0.726 55.545 56.287 -0.027 0.000 0.907 102 K CB 0.386 32.872 32.500 -0.023 0.000 1.148 102 K HN 0.355 nan 8.250 nan 0.000 0.470 103 L N 4.325 125.583 121.223 0.059 0.000 2.281 103 L HA 0.260 4.601 4.340 0.002 0.000 0.285 103 L C -0.785 176.133 176.870 0.080 0.000 1.074 103 L CA 0.483 55.393 54.840 0.117 0.000 0.817 103 L CB 0.864 43.075 42.059 0.252 0.000 1.168 103 L HN 0.606 nan 8.230 nan 0.000 0.434 104 E N 4.669 124.926 120.200 0.095 0.000 2.266 104 E HA 0.381 4.732 4.350 0.002 0.000 0.268 104 E C -0.873 175.787 176.600 0.101 0.000 0.879 104 E CA -0.855 55.608 56.400 0.104 0.000 0.762 104 E CB 2.125 31.925 29.700 0.168 0.000 1.199 104 E HN 0.523 nan 8.360 nan 0.000 0.422 105 I N 3.420 124.028 120.570 0.063 0.000 2.471 105 I HA 0.009 4.180 4.170 0.002 0.000 0.294 105 I C 0.237 176.355 176.117 0.002 0.000 1.123 105 I CA 0.110 61.420 61.300 0.017 0.000 1.336 105 I CB -0.150 37.831 38.000 -0.032 0.000 1.430 105 I HN 0.300 nan 8.210 nan 0.000 0.533 106 L N 8.623 129.858 121.223 0.020 0.000 2.416 106 L HA 0.327 4.668 4.340 0.002 0.000 0.272 106 L C 0.474 177.204 176.870 -0.234 0.000 1.161 106 L CA 0.166 54.997 54.840 -0.015 0.000 0.845 106 L CB 0.121 42.230 42.059 0.084 0.000 1.119 106 L HN 0.719 nan 8.230 nan 0.000 0.464 107 R N 3.964 124.118 120.500 -0.577 0.000 2.906 107 R HA 0.844 5.185 4.340 0.002 0.000 0.258 107 R C -1.280 174.819 176.300 -0.335 0.000 1.156 107 R CA -0.714 55.102 56.100 -0.473 0.000 0.996 107 R CB 0.842 30.827 30.300 -0.525 0.000 1.259 107 R HN 0.553 nan 8.270 nan 0.000 0.462 108 A N 1.218 123.936 122.820 -0.169 0.000 2.409 108 A HA 0.263 4.584 4.320 0.002 0.000 0.262 108 A C -0.756 176.867 177.584 0.064 0.000 1.113 108 A CA -0.381 51.641 52.037 -0.024 0.000 0.790 108 A CB -0.175 18.821 19.000 -0.007 0.000 1.046 108 A HN 0.660 nan 8.150 nan 0.000 0.496 109 D N 0.676 121.185 120.400 0.182 0.000 2.515 109 D HA 0.361 5.002 4.640 0.002 0.000 0.232 109 D C 0.274 176.728 176.300 0.256 0.000 1.157 109 D CA 1.886 56.066 54.000 0.300 0.000 0.871 109 D CB 0.467 41.408 40.800 0.235 0.000 1.200 109 D HN 0.810 nan 8.370 nan 0.000 0.466 110 A N 0.720 123.749 122.820 0.349 0.000 2.486 110 A HA 0.727 5.048 4.320 0.002 0.000 0.300 110 A C -0.818 176.925 177.584 0.265 0.000 1.048 110 A CA -0.633 51.556 52.037 0.254 0.000 0.696 110 A CB 1.617 20.736 19.000 0.199 0.000 1.278 110 A HN 0.571 nan 8.150 nan 0.000 0.405 111 A N 3.122 126.049 122.820 0.179 0.000 2.331 111 A HA 0.732 5.054 4.320 0.002 0.000 0.283 111 A C -2.400 175.227 177.584 0.073 0.000 1.142 111 A CA -1.540 50.571 52.037 0.122 0.000 0.812 111 A CB -0.245 18.820 19.000 0.109 0.000 1.074 111 A HN 0.560 nan 8.150 nan 0.000 0.497 112 P HA 0.108 nan 4.420 nan 0.000 0.271 112 P C -0.348 176.987 177.300 0.058 0.000 1.233 112 P CA 0.249 63.383 63.100 0.057 0.000 0.764 112 P CB 0.277 31.877 31.700 -0.167 0.000 0.825 113 T N 3.053 117.666 114.554 0.098 0.000 3.455 113 T HA 0.165 4.517 4.350 0.002 0.000 0.286 113 T C 0.676 175.424 174.700 0.081 0.000 1.157 113 T CA -0.331 61.813 62.100 0.075 0.000 1.090 113 T CB -0.634 68.280 68.868 0.076 0.000 1.112 113 T HN 0.123 nan 8.240 nan 0.000 0.779 114 V N 3.267 123.206 119.914 0.042 0.000 2.572 114 V HA 0.244 4.365 4.120 0.002 0.000 0.291 114 V C 0.555 176.658 176.094 0.017 0.000 1.039 114 V CA -0.182 62.136 62.300 0.029 0.000 1.055 114 V CB 0.749 32.552 31.823 -0.034 0.000 0.969 114 V HN 0.788 nan 8.190 nan 0.000 0.482 115 S N 5.429 121.159 115.700 0.050 0.000 2.561 115 S HA 0.659 5.130 4.470 0.002 0.000 0.303 115 S C -0.536 173.933 174.600 -0.219 0.000 1.110 115 S CA -0.412 57.737 58.200 -0.086 0.000 1.034 115 S CB 1.747 64.990 63.200 0.073 0.000 1.010 115 S HN 0.666 nan 8.310 nan 0.000 0.482 116 I N 2.967 123.276 120.570 -0.435 0.000 2.493 116 I HA 0.673 4.844 4.170 0.002 0.000 0.298 116 I C -1.811 173.881 176.117 -0.709 0.000 0.998 116 I CA -1.046 60.057 61.300 -0.330 0.000 1.137 116 I CB 0.947 38.908 38.000 -0.066 0.000 1.310 116 I HN 0.543 nan 8.210 nan 0.000 0.445 117 F N 6.580 126.398 119.950 -0.220 0.000 2.556 117 F HA 0.556 5.085 4.527 0.002 0.000 0.314 117 F C -2.341 173.167 175.800 -0.487 0.000 1.106 117 F CA -2.185 55.611 58.000 -0.340 0.000 0.911 117 F CB 1.542 40.366 39.000 -0.294 0.000 1.190 117 F HN 0.247 nan 8.300 nan 0.000 0.448 118 P HA 0.293 nan 4.420 nan 0.000 0.282 118 P C -2.646 174.524 177.300 -0.217 0.000 1.249 118 P CA -1.660 61.133 63.100 -0.511 0.000 0.806 118 P CB 0.184 31.590 31.700 -0.490 0.000 0.984 119 P HA -0.027 nan 4.420 nan 0.000 0.261 119 P C 0.044 177.250 177.300 -0.157 0.000 1.173 119 P CA 0.464 63.396 63.100 -0.281 0.000 0.760 119 P CB -0.054 31.321 31.700 -0.541 0.000 0.783 120 S N 1.297 116.921 115.700 -0.127 0.000 2.568 120 S HA 0.035 4.506 4.470 0.002 0.000 0.282 120 S C 1.410 175.979 174.600 -0.052 0.000 1.338 120 S CA 0.050 58.206 58.200 -0.074 0.000 1.045 120 S CB 0.354 63.510 63.200 -0.073 0.000 0.873 120 S HN 0.526 nan 8.310 nan 0.000 0.516 121 S N 0.694 116.383 115.700 -0.020 0.000 2.474 121 S HA -0.093 4.379 4.470 0.002 0.000 0.235 121 S C 1.116 175.710 174.600 -0.010 0.000 0.997 121 S CA 0.727 58.927 58.200 -0.001 0.000 0.949 121 S CB -0.500 62.709 63.200 0.016 0.000 0.766 121 S HN 0.776 nan 8.310 nan 0.000 0.517 122 E N 1.374 121.561 120.200 -0.023 0.000 2.112 122 E HA -0.034 4.317 4.350 0.002 0.000 0.190 122 E C 2.184 178.763 176.600 -0.034 0.000 0.979 122 E CA 0.945 57.331 56.400 -0.025 0.000 0.814 122 E CB -0.259 29.424 29.700 -0.028 0.000 0.762 122 E HN 0.707 nan 8.360 nan 0.000 0.460 123 Q N 0.244 120.013 119.800 -0.052 0.000 2.123 123 Q HA -0.080 4.261 4.340 0.002 0.000 0.199 123 Q C 1.981 177.946 176.000 -0.058 0.000 0.966 123 Q CA 0.773 56.537 55.803 -0.066 0.000 0.845 123 Q CB 0.066 28.744 28.738 -0.100 0.000 0.907 123 Q HN 0.298 nan 8.270 nan 0.000 0.439 124 L N 0.140 121.333 121.223 -0.049 0.000 2.141 124 L HA -0.110 4.231 4.340 0.002 0.000 0.209 124 L C 1.649 178.518 176.870 -0.000 0.000 1.094 124 L CA 1.089 55.918 54.840 -0.018 0.000 0.763 124 L CB -0.209 41.861 42.059 0.018 0.000 0.908 124 L HN 0.140 nan 8.230 nan 0.000 0.437 125 T N -1.386 113.165 114.554 -0.004 0.000 3.584 125 T HA 0.012 4.363 4.350 0.002 0.000 0.252 125 T C 1.083 175.779 174.700 -0.007 0.000 1.103 125 T CA 0.465 62.564 62.100 -0.001 0.000 0.977 125 T CB -0.124 68.743 68.868 -0.002 0.000 1.044 125 T HN 0.190 nan 8.240 nan 0.000 0.589 126 S N -0.453 115.240 115.700 -0.011 0.000 2.760 126 S HA 0.414 4.886 4.470 0.002 0.000 0.263 126 S C 1.425 176.017 174.600 -0.014 0.000 1.007 126 S CA -0.106 58.085 58.200 -0.015 0.000 1.358 126 S CB 0.798 63.984 63.200 -0.023 0.000 1.228 126 S HN 0.613 nan 8.310 nan 0.000 0.684 127 G N 1.299 110.094 108.800 -0.008 0.000 2.143 127 G HA2 -0.124 3.838 3.960 0.002 0.000 0.249 127 G HA3 -0.124 3.838 3.960 0.002 0.000 0.249 127 G C 0.194 175.085 174.900 -0.015 0.000 0.981 127 G CA -0.016 45.082 45.100 -0.002 0.000 0.665 127 G HN 0.911 nan 8.290 nan 0.000 0.528 128 G N -1.136 107.641 108.800 -0.039 0.000 2.481 128 G HA2 0.892 4.854 3.960 0.002 0.000 0.315 128 G HA3 0.892 4.854 3.960 0.002 0.000 0.315 128 G C -0.462 174.362 174.900 -0.126 0.000 1.231 128 G CA -0.099 44.959 45.100 -0.070 0.000 0.968 128 G HN 1.676 nan 8.290 nan 0.000 0.482 129 A N 0.885 123.595 122.820 -0.184 0.000 2.599 129 A HA 0.684 5.005 4.320 0.002 0.000 0.281 129 A C -0.308 177.062 177.584 -0.356 0.000 1.137 129 A CA -0.472 51.352 52.037 -0.355 0.000 0.767 129 A CB 1.096 19.769 19.000 -0.546 0.000 1.266 129 A HN 0.685 nan 8.150 nan 0.000 0.420 130 S N 1.259 116.768 115.700 -0.319 0.000 2.422 130 S HA 0.472 4.943 4.470 0.002 0.000 0.308 130 S C -0.050 174.362 174.600 -0.313 0.000 1.097 130 S CA -0.439 57.588 58.200 -0.289 0.000 1.099 130 S CB 1.205 64.281 63.200 -0.207 0.000 0.976 130 S HN 0.608 nan 8.310 nan 0.000 0.471 131 V N 4.748 124.447 119.914 -0.359 0.000 2.348 131 V HA 0.294 4.415 4.120 0.002 0.000 0.270 131 V C 0.054 176.072 176.094 -0.126 0.000 1.037 131 V CA -0.643 61.501 62.300 -0.260 0.000 0.872 131 V CB 0.785 32.412 31.823 -0.327 0.000 1.002 131 V HN 0.641 nan 8.190 nan 0.000 0.464 132 V N 4.016 123.919 119.914 -0.018 0.000 2.481 132 V HA 0.361 4.482 4.120 0.002 0.000 0.286 132 V C 0.105 176.278 176.094 0.133 0.000 1.042 132 V CA -0.378 61.903 62.300 -0.031 0.000 0.928 132 V CB 1.605 33.230 31.823 -0.329 0.000 0.986 132 V HN 0.966 nan 8.190 nan 0.000 0.462 133 c N 6.596 125.283 118.600 0.145 0.000 2.407 133 c HA 0.594 5.165 4.570 0.002 0.000 0.328 133 c C -0.609 173.532 174.090 0.085 0.000 1.137 133 c CA -0.782 55.594 56.329 0.079 0.000 1.390 133 c CB -0.535 41.954 42.510 -0.035 0.000 1.989 133 c HN 0.667 nan 8.230 nan 0.000 0.432 134 F N 6.114 126.180 119.950 0.194 0.000 2.424 134 F HA 0.458 4.986 4.527 0.002 0.000 0.356 134 F C 0.469 176.321 175.800 0.086 0.000 1.110 134 F CA -0.690 57.393 58.000 0.138 0.000 1.161 134 F CB 0.757 39.874 39.000 0.195 0.000 1.115 134 F HN 0.352 nan 8.300 nan 0.000 0.507 135 L N 4.862 126.252 121.223 0.280 0.000 2.297 135 L HA 0.399 4.740 4.340 0.002 0.000 0.277 135 L C -0.199 176.869 176.870 0.330 0.000 1.040 135 L CA -0.253 54.716 54.840 0.215 0.000 0.867 135 L CB 0.100 42.210 42.059 0.085 0.000 1.244 135 L HN 0.552 nan 8.230 nan 0.000 0.433 136 N N 3.882 122.728 118.700 0.242 0.000 2.456 136 N HA 0.266 5.008 4.740 0.002 0.000 0.288 136 N C -0.597 175.008 175.510 0.158 0.000 1.059 136 N CA -0.786 52.355 53.050 0.152 0.000 0.946 136 N CB 0.813 39.342 38.487 0.069 0.000 1.150 136 N HN 0.529 nan 8.380 nan 0.000 0.479 137 N N 1.698 120.411 118.700 0.022 0.000 2.568 137 N HA -0.187 4.554 4.740 0.002 0.000 0.277 137 N C -1.436 174.126 175.510 0.087 0.000 1.200 137 N CA 0.966 54.004 53.050 -0.020 0.000 0.702 137 N CB -1.222 37.269 38.487 0.008 0.000 0.889 137 N HN 0.435 nan 8.380 nan 0.000 0.546 138 F N -0.896 119.096 119.950 0.069 0.000 2.620 138 F HA 0.829 5.358 4.527 0.002 0.000 0.320 138 F C -0.825 175.134 175.800 0.264 0.000 1.069 138 F CA -1.354 56.661 58.000 0.025 0.000 0.953 138 F CB 1.365 40.177 39.000 -0.314 0.000 1.322 138 F HN 0.072 nan 8.300 nan 0.000 0.479 139 Y N 2.286 122.840 120.300 0.423 0.000 2.441 139 Y HA 0.555 5.106 4.550 0.002 0.000 0.334 139 Y C -2.815 173.414 175.900 0.548 0.000 1.061 139 Y CA -2.137 56.238 58.100 0.458 0.000 1.032 139 Y CB 2.626 41.244 38.460 0.264 0.000 1.266 139 Y HN 0.501 nan 8.280 nan 0.000 0.441 140 P HA 0.123 nan 4.420 nan 0.000 0.297 140 P C -0.337 176.958 177.300 -0.009 0.000 1.303 140 P CA -0.094 62.657 63.100 -0.582 0.000 0.753 140 P CB 0.936 32.350 31.700 -0.476 0.000 1.281 141 K N -1.239 118.884 120.400 -0.462 0.000 2.283 141 K HA 0.000 4.321 4.320 0.002 0.000 0.202 141 K C 0.031 176.681 176.600 0.083 0.000 1.048 141 K CA 0.765 56.790 56.287 -0.436 0.000 0.948 141 K CB -0.584 31.135 32.500 -1.302 0.000 0.742 141 K HN 0.213 nan 8.250 nan 0.000 0.458 142 D N 1.701 122.099 120.400 -0.004 0.000 2.382 142 D HA 0.209 4.850 4.640 0.002 0.000 0.259 142 D C -0.580 175.803 176.300 0.139 0.000 1.224 142 D CA 0.503 54.514 54.000 0.019 0.000 0.894 142 D CB 0.677 41.438 40.800 -0.065 0.000 1.127 142 D HN 0.209 nan 8.370 nan 0.000 0.487 143 I N 2.409 123.068 120.570 0.148 0.000 3.006 143 I HA 0.257 4.428 4.170 0.002 0.000 0.306 143 I C -1.503 174.678 176.117 0.107 0.000 1.250 143 I CA -0.773 60.573 61.300 0.077 0.000 0.996 143 I CB 2.163 40.046 38.000 -0.194 0.000 1.261 143 I HN 0.066 nan 8.210 nan 0.000 0.442 144 N N 3.980 122.698 118.700 0.032 0.000 2.295 144 N HA 0.496 5.237 4.740 0.002 0.000 0.293 144 N C -1.522 173.976 175.510 -0.020 0.000 1.040 144 N CA -0.298 52.776 53.050 0.041 0.000 0.840 144 N CB 2.794 41.297 38.487 0.027 0.000 1.468 144 N HN 0.274 nan 8.380 nan 0.000 0.478 145 V N 1.559 121.465 119.914 -0.013 0.000 2.667 145 V HA 0.569 4.690 4.120 0.002 0.000 0.308 145 V C -0.666 175.391 176.094 -0.063 0.000 1.048 145 V CA -0.488 61.756 62.300 -0.093 0.000 0.928 145 V CB 1.747 33.495 31.823 -0.124 0.000 1.004 145 V HN 0.577 nan 8.190 nan 0.000 0.444 146 K N 4.887 125.195 120.400 -0.153 0.000 2.553 146 K HA 0.369 4.690 4.320 0.002 0.000 0.250 146 K C -2.090 174.417 176.600 -0.156 0.000 0.953 146 K CA -0.568 55.681 56.287 -0.063 0.000 0.800 146 K CB 1.529 34.010 32.500 -0.032 0.000 1.243 146 K HN 0.692 nan 8.250 nan 0.000 0.435 147 W N 3.425 124.735 121.300 0.017 0.000 2.433 147 W HA 0.408 5.069 4.660 0.002 0.000 0.315 147 W C -0.133 176.398 176.519 0.020 0.000 1.087 147 W CA -0.521 56.843 57.345 0.032 0.000 1.205 147 W CB 1.423 30.910 29.460 0.044 0.000 1.288 147 W HN 0.210 nan 8.180 nan 0.000 0.504 148 K N 4.434 124.986 120.400 0.254 0.000 2.450 148 K HA 0.454 4.776 4.320 0.002 0.000 0.257 148 K C -0.805 175.848 176.600 0.088 0.000 0.953 148 K CA -0.652 55.709 56.287 0.123 0.000 0.844 148 K CB 1.439 33.959 32.500 0.034 0.000 1.103 148 K HN 0.352 nan 8.250 nan 0.000 0.429 149 I N 3.499 124.058 120.570 -0.018 0.000 2.304 149 I HA 0.043 4.214 4.170 0.002 0.000 0.291 149 I C -0.165 175.771 176.117 -0.301 0.000 1.018 149 I CA -0.175 60.962 61.300 -0.273 0.000 1.260 149 I CB 0.916 38.696 38.000 -0.367 0.000 1.390 149 I HN 0.680 nan 8.210 nan 0.000 0.475 150 D N 5.488 125.680 120.400 -0.346 0.000 2.811 150 D HA -0.211 4.430 4.640 0.002 0.000 0.231 150 D C 1.177 177.406 176.300 -0.118 0.000 1.157 150 D CA 1.542 55.420 54.000 -0.203 0.000 0.716 150 D CB -0.974 39.760 40.800 -0.109 0.000 1.077 150 D HN 1.128 nan 8.370 nan 0.000 0.428 151 G N -1.178 107.560 108.800 -0.103 0.000 2.253 151 G HA2 -0.319 3.642 3.960 0.002 0.000 0.251 151 G HA3 -0.319 3.642 3.960 0.002 0.000 0.251 151 G C 0.398 175.273 174.900 -0.041 0.000 0.998 151 G CA 0.682 45.747 45.100 -0.059 0.000 0.621 151 G HN 0.774 nan 8.290 nan 0.000 0.524 152 S N 0.551 116.221 115.700 -0.051 0.000 2.554 152 S HA 0.496 4.967 4.470 0.002 0.000 0.278 152 S C 0.311 174.904 174.600 -0.012 0.000 1.242 152 S CA -0.147 58.034 58.200 -0.030 0.000 1.051 152 S CB 1.226 64.406 63.200 -0.033 0.000 0.986 152 S HN 0.439 nan 8.310 nan 0.000 0.502 153 E N 2.106 122.312 120.200 0.009 0.000 2.392 153 E HA 0.148 4.499 4.350 0.002 0.000 0.264 153 E C -0.344 176.283 176.600 0.045 0.000 1.024 153 E CA -0.117 56.306 56.400 0.039 0.000 0.903 153 E CB 0.531 30.252 29.700 0.035 0.000 0.963 153 E HN 0.452 nan 8.360 nan 0.000 0.432 154 R N 2.472 123.025 120.500 0.089 0.000 2.628 154 R HA 0.173 4.515 4.340 0.002 0.000 0.288 154 R C -0.286 176.075 176.300 0.103 0.000 0.980 154 R CA -0.141 56.005 56.100 0.077 0.000 0.891 154 R CB 1.260 31.602 30.300 0.070 0.000 1.188 154 R HN 0.596 nan 8.270 nan 0.000 0.450 155 Q N 1.420 121.259 119.800 0.064 0.000 2.157 155 Q HA 0.294 4.635 4.340 0.002 0.000 0.235 155 Q C -0.680 175.343 176.000 0.037 0.000 0.803 155 Q CA -0.151 55.693 55.803 0.068 0.000 0.967 155 Q CB 0.907 29.681 28.738 0.060 0.000 1.150 155 Q HN 0.531 nan 8.270 nan 0.000 0.482 156 N N -0.059 118.648 118.700 0.012 0.000 2.419 156 N HA 0.432 5.174 4.740 0.002 0.000 0.277 156 N C 0.209 175.694 175.510 -0.042 0.000 1.006 156 N CA 0.490 53.537 53.050 -0.006 0.000 0.923 156 N CB 1.638 40.125 38.487 0.001 0.000 1.140 156 N HN 0.185 nan 8.380 nan 0.000 0.488 157 G N -0.035 108.738 108.800 -0.046 0.000 2.132 157 G HA2 -0.227 3.734 3.960 0.002 0.000 0.234 157 G HA3 -0.227 3.734 3.960 0.002 0.000 0.234 157 G C -0.426 174.399 174.900 -0.125 0.000 0.989 157 G CA -0.158 44.893 45.100 -0.080 0.000 0.676 157 G HN 0.457 nan 8.290 nan 0.000 0.522 158 V N 1.184 121.046 119.914 -0.087 0.000 2.439 158 V HA 0.691 4.813 4.120 0.002 0.000 0.282 158 V C 0.566 176.653 176.094 -0.012 0.000 1.039 158 V CA -0.460 61.794 62.300 -0.078 0.000 0.913 158 V CB 1.690 33.525 31.823 0.020 0.000 0.983 158 V HN 0.300 nan 8.190 nan 0.000 0.460 159 L N 5.260 126.475 121.223 -0.013 0.000 2.372 159 L HA 0.560 4.901 4.340 0.002 0.000 0.274 159 L C -0.546 176.320 176.870 -0.006 0.000 0.988 159 L CA -0.499 54.344 54.840 0.005 0.000 0.833 159 L CB 1.758 43.812 42.059 -0.008 0.000 1.236 159 L HN 0.559 nan 8.230 nan 0.000 0.410 160 N N 1.642 120.319 118.700 -0.037 0.000 2.430 160 N HA 0.445 5.186 4.740 0.002 0.000 0.292 160 N C -0.845 174.498 175.510 -0.278 0.000 1.051 160 N CA -0.300 52.604 53.050 -0.243 0.000 0.917 160 N CB 2.252 40.499 38.487 -0.400 0.000 1.164 160 N HN 0.389 nan 8.380 nan 0.000 0.484 161 S N 2.051 117.519 115.700 -0.387 0.000 2.750 161 S HA 0.391 4.863 4.470 0.002 0.000 0.276 161 S C -1.391 173.146 174.600 -0.105 0.000 1.165 161 S CA -0.774 57.367 58.200 -0.097 0.000 1.047 161 S CB 0.322 63.532 63.200 0.016 0.000 1.056 161 S HN 0.388 nan 8.310 nan 0.000 0.481 162 W N 3.699 125.063 121.300 0.107 0.000 2.376 162 W HA 0.323 4.984 4.660 0.002 0.000 0.322 162 W C 0.788 177.361 176.519 0.090 0.000 1.160 162 W CA -0.785 56.631 57.345 0.119 0.000 1.218 162 W CB 1.416 30.942 29.460 0.111 0.000 1.205 162 W HN 0.649 nan 8.180 nan 0.000 0.559 163 T N -0.859 113.866 114.554 0.285 0.000 2.849 163 T HA 0.136 4.487 4.350 0.002 0.000 0.284 163 T C -0.003 174.836 174.700 0.232 0.000 1.004 163 T CA -0.780 61.427 62.100 0.179 0.000 1.021 163 T CB 1.462 70.371 68.868 0.068 0.000 1.013 163 T HN 0.155 nan 8.240 nan 0.000 0.527 164 D N 0.730 121.217 120.400 0.145 0.000 2.357 164 D HA 0.104 4.745 4.640 0.002 0.000 0.242 164 D C 0.467 176.773 176.300 0.010 0.000 1.153 164 D CA -0.195 53.888 54.000 0.139 0.000 0.918 164 D CB 0.552 41.395 40.800 0.072 0.000 1.181 164 D HN 0.616 nan 8.370 nan 0.000 0.435 165 Q N 0.856 120.592 119.800 -0.106 0.000 2.304 165 Q HA -0.098 4.244 4.340 0.002 0.000 0.315 165 Q C -0.451 175.393 176.000 -0.260 0.000 1.075 165 Q CA 0.315 55.835 55.803 -0.471 0.000 0.988 165 Q CB 0.491 28.989 28.738 -0.400 0.000 1.146 165 Q HN 0.281 nan 8.270 nan 0.000 0.383 166 D N 0.624 120.853 120.400 -0.285 0.000 2.341 166 D HA 0.008 4.649 4.640 0.002 0.000 0.245 166 D C 0.311 176.531 176.300 -0.132 0.000 1.106 166 D CA 0.102 53.999 54.000 -0.170 0.000 0.905 166 D CB 1.004 41.708 40.800 -0.160 0.000 1.202 166 D HN 0.491 nan 8.370 nan 0.000 0.426 167 S N 2.324 117.970 115.700 -0.091 0.000 2.660 167 S HA 0.127 4.598 4.470 0.002 0.000 0.227 167 S C 0.769 175.335 174.600 -0.057 0.000 0.948 167 S CA -0.158 58.002 58.200 -0.067 0.000 0.948 167 S CB 0.088 63.259 63.200 -0.048 0.000 0.779 167 S HN 0.344 nan 8.310 nan 0.000 0.487 168 K N 0.943 121.304 120.400 -0.066 0.000 2.450 168 K HA 0.192 4.513 4.320 0.002 0.000 0.206 168 K C -0.044 176.520 176.600 -0.059 0.000 1.148 168 K CA 0.963 57.218 56.287 -0.053 0.000 1.014 168 K CB 0.803 33.275 32.500 -0.046 0.000 0.966 168 K HN 0.646 nan 8.250 nan 0.000 0.566 169 D N -2.402 117.951 120.400 -0.079 0.000 2.337 169 D HA 0.042 4.683 4.640 0.002 0.000 0.349 169 D C -0.196 176.033 176.300 -0.119 0.000 1.123 169 D CA 0.005 53.954 54.000 -0.084 0.000 0.887 169 D CB 0.199 40.959 40.800 -0.068 0.000 1.396 169 D HN -0.175 nan 8.370 nan 0.000 0.510 170 S N -0.061 115.552 115.700 -0.145 0.000 3.641 170 S HA -0.158 4.313 4.470 0.002 0.000 0.346 170 S C 0.470 174.933 174.600 -0.228 0.000 1.074 170 S CA 1.050 59.132 58.200 -0.197 0.000 1.026 170 S CB -2.488 60.612 63.200 -0.167 0.000 0.908 170 S HN 0.870 nan 8.310 nan 0.000 0.479 171 T N -1.496 112.923 114.554 -0.224 0.000 2.923 171 T HA 0.755 5.106 4.350 0.002 0.000 0.281 171 T C -0.340 174.072 174.700 -0.480 0.000 0.995 171 T CA -0.684 61.305 62.100 -0.185 0.000 0.985 171 T CB 0.938 69.753 68.868 -0.088 0.000 1.114 171 T HN 0.168 nan 8.240 nan 0.000 0.548 172 Y N -0.426 119.650 120.300 -0.373 0.000 2.468 172 Y HA 0.626 5.177 4.550 0.002 0.000 0.342 172 Y C 0.575 175.973 175.900 -0.837 0.000 1.021 172 Y CA -0.839 56.941 58.100 -0.534 0.000 1.079 172 Y CB 2.344 40.489 38.460 -0.525 0.000 1.226 172 Y HN 0.740 nan 8.280 nan 0.000 0.460 173 S N 3.205 118.772 115.700 -0.223 0.000 2.648 173 S HA 0.724 5.196 4.470 0.002 0.000 0.305 173 S C -1.053 173.635 174.600 0.146 0.000 1.094 173 S CA -0.917 57.244 58.200 -0.065 0.000 0.983 173 S CB 1.779 64.949 63.200 -0.050 0.000 1.101 173 S HN 0.644 nan 8.310 nan 0.000 0.514 174 M N 2.407 122.141 119.600 0.223 0.000 2.413 174 M HA 0.375 4.857 4.480 0.002 0.000 0.287 174 M C -1.625 174.717 176.300 0.070 0.000 1.186 174 M CA -0.405 54.920 55.300 0.042 0.000 0.927 174 M CB 2.136 34.692 32.600 -0.073 0.000 1.715 174 M HN 0.806 nan 8.290 nan 0.000 0.478 175 S N 2.138 117.845 115.700 0.013 0.000 2.473 175 S HA 0.660 5.131 4.470 0.002 0.000 0.307 175 S C -0.958 173.661 174.600 0.033 0.000 1.094 175 S CA -0.543 57.763 58.200 0.177 0.000 1.070 175 S CB 1.896 65.295 63.200 0.332 0.000 1.019 175 S HN 0.629 nan 8.310 nan 0.000 0.480 176 S N 2.489 118.257 115.700 0.112 0.000 2.530 176 S HA 0.642 5.113 4.470 0.002 0.000 0.322 176 S C -0.819 173.966 174.600 0.308 0.000 1.085 176 S CA -0.442 57.880 58.200 0.203 0.000 1.096 176 S CB 0.673 64.051 63.200 0.296 0.000 0.988 176 S HN 0.828 nan 8.310 nan 0.000 0.466 177 T N 5.304 119.929 114.554 0.118 0.000 2.786 177 T HA 0.426 4.777 4.350 0.002 0.000 0.283 177 T C -0.751 173.801 174.700 -0.247 0.000 0.992 177 T CA -0.435 61.637 62.100 -0.047 0.000 0.954 177 T CB 1.052 69.878 68.868 -0.069 0.000 0.934 177 T HN 0.530 nan 8.240 nan 0.000 0.440 178 L N 4.183 125.064 121.223 -0.571 0.000 2.262 178 L HA 0.519 4.861 4.340 0.002 0.000 0.288 178 L C -0.196 176.412 176.870 -0.437 0.000 1.035 178 L CA 0.094 54.512 54.840 -0.703 0.000 0.820 178 L CB 0.755 42.023 42.059 -1.318 0.000 1.204 178 L HN 0.577 nan 8.230 nan 0.000 0.424 179 T N 6.617 121.000 114.554 -0.284 0.000 2.744 179 T HA 0.625 4.977 4.350 0.002 0.000 0.291 179 T C -0.159 174.447 174.700 -0.157 0.000 0.957 179 T CA -0.294 61.684 62.100 -0.203 0.000 1.002 179 T CB 0.594 69.378 68.868 -0.140 0.000 0.919 179 T HN 0.454 nan 8.240 nan 0.000 0.468 180 L N 2.155 123.291 121.223 -0.144 0.000 2.327 180 L HA 0.639 4.981 4.340 0.002 0.000 0.258 180 L C 0.743 177.592 176.870 -0.036 0.000 1.024 180 L CA -1.365 53.439 54.840 -0.060 0.000 0.825 180 L CB 2.145 44.202 42.059 -0.003 0.000 1.386 180 L HN 0.627 nan 8.230 nan 0.000 0.417 181 T N -3.142 111.422 114.554 0.017 0.000 2.910 181 T HA 0.148 4.499 4.350 0.002 0.000 0.293 181 T C 0.832 175.576 174.700 0.073 0.000 1.015 181 T CA -0.646 61.470 62.100 0.026 0.000 1.094 181 T CB 1.623 70.510 68.868 0.031 0.000 0.968 181 T HN 0.707 nan 8.240 nan 0.000 0.521 182 K N 1.105 121.542 120.400 0.061 0.000 2.089 182 K HA -0.223 4.098 4.320 0.002 0.000 0.210 182 K C 1.306 177.998 176.600 0.153 0.000 1.048 182 K CA 2.136 58.493 56.287 0.115 0.000 0.926 182 K CB -0.268 32.277 32.500 0.074 0.000 0.714 182 K HN 0.694 nan 8.250 nan 0.000 0.448 183 D N 0.152 120.609 120.400 0.095 0.000 2.117 183 D HA -0.168 4.473 4.640 0.002 0.000 0.198 183 D C 1.900 178.249 176.300 0.083 0.000 0.982 183 D CA 1.135 55.177 54.000 0.070 0.000 0.828 183 D CB -0.055 40.769 40.800 0.040 0.000 0.967 183 D HN 0.379 nan 8.370 nan 0.000 0.464 184 E N 0.483 120.754 120.200 0.117 0.000 2.106 184 E HA -0.221 4.130 4.350 0.002 0.000 0.192 184 E C 2.066 178.839 176.600 0.289 0.000 0.984 184 E CA 0.804 57.302 56.400 0.163 0.000 0.806 184 E CB -0.491 29.300 29.700 0.152 0.000 0.750 184 E HN 0.337 nan 8.360 nan 0.000 0.458 185 Y N 1.115 121.506 120.300 0.153 0.000 2.242 185 Y HA 0.002 4.553 4.550 0.002 0.000 0.291 185 Y C 1.564 177.604 175.900 0.234 0.000 1.137 185 Y CA 1.877 60.108 58.100 0.219 0.000 1.181 185 Y CB 0.034 38.540 38.460 0.077 0.000 0.989 185 Y HN 0.101 nan 8.280 nan 0.000 0.527 186 E N 0.093 120.310 120.200 0.029 0.000 2.481 186 E HA -0.069 4.282 4.350 0.002 0.000 0.195 186 E C 1.550 178.076 176.600 -0.124 0.000 1.047 186 E CA 0.376 56.712 56.400 -0.106 0.000 0.867 186 E CB 0.034 29.733 29.700 -0.002 0.000 0.858 186 E HN 0.610 nan 8.360 nan 0.000 0.513 187 R N 0.058 120.468 120.500 -0.149 0.000 2.359 187 R HA 0.141 4.482 4.340 0.002 0.000 0.231 187 R C 0.347 176.349 176.300 -0.496 0.000 0.913 187 R CA 0.106 56.032 56.100 -0.290 0.000 1.075 187 R CB 0.148 30.265 30.300 -0.305 0.000 1.087 187 R HN 0.062 nan 8.270 nan 0.000 0.515 188 H N -0.344 118.648 119.070 -0.129 0.000 2.797 188 H HA 0.277 4.835 4.556 0.002 0.000 0.362 188 H C -0.301 174.843 175.328 -0.306 0.000 1.183 188 H CA -0.871 55.039 56.048 -0.231 0.000 1.197 188 H CB 2.077 31.660 29.762 -0.299 0.000 1.835 188 H HN 0.015 nan 8.280 nan 0.000 0.567 189 N N -0.320 118.229 118.700 -0.253 0.000 2.663 189 N HA -0.078 4.663 4.740 0.002 0.000 0.250 189 N C -0.080 175.192 175.510 -0.397 0.000 1.043 189 N CA 0.201 53.093 53.050 -0.264 0.000 0.929 189 N CB 0.823 39.210 38.487 -0.167 0.000 1.665 189 N HN 0.334 nan 8.380 nan 0.000 0.484 190 S N 0.205 115.643 115.700 -0.436 0.000 2.452 190 S HA 0.329 4.801 4.470 0.002 0.000 0.284 190 S C -1.471 172.785 174.600 -0.574 0.000 1.171 190 S CA -0.439 57.519 58.200 -0.403 0.000 1.064 190 S CB -0.023 63.035 63.200 -0.236 0.000 0.967 190 S HN 0.258 nan 8.310 nan 0.000 0.484 191 Y N 3.193 123.313 120.300 -0.301 0.000 2.363 191 Y HA 0.340 4.891 4.550 0.002 0.000 0.325 191 Y C 0.793 176.728 175.900 0.058 0.000 0.984 191 Y CA -0.751 57.296 58.100 -0.089 0.000 1.248 191 Y CB 1.773 40.189 38.460 -0.075 0.000 1.116 191 Y HN 0.766 nan 8.280 nan 0.000 0.470 192 T N -0.567 114.116 114.554 0.215 0.000 2.925 192 T HA 0.521 4.872 4.350 0.002 0.000 0.285 192 T C -0.787 173.890 174.700 -0.038 0.000 1.021 192 T CA -0.776 61.376 62.100 0.085 0.000 1.042 192 T CB 1.683 70.555 68.868 0.005 0.000 1.037 192 T HN 0.680 nan 8.240 nan 0.000 0.481 193 c N 3.421 121.883 118.600 -0.231 0.000 2.534 193 c HA 0.485 5.056 4.570 0.002 0.000 0.309 193 c C -0.293 173.578 174.090 -0.366 0.000 1.072 193 c CA -0.471 55.508 56.329 -0.583 0.000 1.441 193 c CB -0.827 41.231 42.510 -0.754 0.000 1.906 193 c HN 1.002 nan 8.230 nan 0.000 0.429 194 E N 3.568 123.577 120.200 -0.317 0.000 2.130 194 E HA 0.505 4.856 4.350 0.002 0.000 0.284 194 E C -0.125 176.358 176.600 -0.194 0.000 1.018 194 E CA -0.055 56.229 56.400 -0.193 0.000 0.817 194 E CB 1.562 31.187 29.700 -0.124 0.000 1.078 194 E HN 0.812 nan 8.360 nan 0.000 0.396 195 A N 3.370 126.096 122.820 -0.157 0.000 2.249 195 A HA 0.355 4.676 4.320 0.002 0.000 0.314 195 A C -0.188 177.340 177.584 -0.093 0.000 1.290 195 A CA -0.594 51.355 52.037 -0.146 0.000 0.893 195 A CB 0.718 19.620 19.000 -0.164 0.000 1.165 195 A HN 0.461 nan 8.150 nan 0.000 0.530 196 T N 3.667 118.178 114.554 -0.072 0.000 2.753 196 T HA 0.408 4.759 4.350 0.002 0.000 0.297 196 T C -0.342 174.362 174.700 0.007 0.000 0.981 196 T CA 0.007 62.089 62.100 -0.030 0.000 0.956 196 T CB -0.047 68.804 68.868 -0.027 0.000 0.936 196 T HN 0.735 nan 8.240 nan 0.000 0.463 197 H N 1.673 120.681 119.070 -0.104 0.000 2.834 197 H HA 0.376 4.933 4.556 0.002 0.000 0.369 197 H C 0.818 176.119 175.328 -0.045 0.000 1.174 197 H CA -0.835 55.151 56.048 -0.105 0.000 1.165 197 H CB 1.949 31.623 29.762 -0.145 0.000 1.820 197 H HN 0.481 nan 8.280 nan 0.000 0.558 198 K N 0.319 120.289 120.400 -0.717 0.000 2.280 198 K HA -0.100 4.222 4.320 0.002 0.000 0.202 198 K C 1.510 177.984 176.600 -0.211 0.000 1.047 198 K CA 1.807 57.842 56.287 -0.421 0.000 0.942 198 K CB 0.072 32.305 32.500 -0.444 0.000 0.739 198 K HN 0.649 nan 8.250 nan 0.000 0.457 199 T N -1.918 112.568 114.554 -0.114 0.000 2.833 199 T HA -0.072 4.279 4.350 0.002 0.000 0.269 199 T C 1.068 175.800 174.700 0.054 0.000 1.054 199 T CA 0.745 62.896 62.100 0.085 0.000 1.135 199 T CB 0.021 69.048 68.868 0.265 0.000 0.869 199 T HN 0.039 nan 8.240 nan 0.000 0.466 200 S N 0.358 116.082 115.700 0.040 0.000 2.547 200 S HA 0.442 4.914 4.470 0.002 0.000 0.281 200 S C 1.065 175.666 174.600 0.003 0.000 1.118 200 S CA -0.290 57.925 58.200 0.024 0.000 0.947 200 S CB 1.760 64.981 63.200 0.034 0.000 1.053 200 S HN 0.388 nan 8.310 nan 0.000 0.482 201 T N 0.912 115.465 114.554 -0.002 0.000 2.915 201 T HA 0.038 4.389 4.350 0.002 0.000 0.269 201 T C 0.901 175.597 174.700 -0.008 0.000 1.071 201 T CA 0.870 62.965 62.100 -0.008 0.000 1.132 201 T CB -0.507 68.356 68.868 -0.007 0.000 0.878 201 T HN 0.732 nan 8.240 nan 0.000 0.479 202 S N 2.933 118.630 115.700 -0.004 0.000 2.429 202 S HA 0.545 5.016 4.470 0.002 0.000 0.302 202 S C -2.779 171.817 174.600 -0.008 0.000 1.115 202 S CA -1.705 56.491 58.200 -0.007 0.000 1.095 202 S CB 1.142 64.339 63.200 -0.005 0.000 0.987 202 S HN 0.182 nan 8.310 nan 0.000 0.474 203 P HA 0.276 nan 4.420 nan 0.000 0.275 203 P C -0.507 176.774 177.300 -0.031 0.000 1.227 203 P CA -0.487 62.597 63.100 -0.025 0.000 0.781 203 P CB 0.492 32.170 31.700 -0.037 0.000 0.906 204 I N 3.118 123.667 120.570 -0.036 0.000 2.406 204 I HA 0.029 4.200 4.170 0.002 0.000 0.293 204 I C 0.880 176.959 176.117 -0.062 0.000 1.101 204 I CA -0.515 60.761 61.300 -0.039 0.000 1.334 204 I CB 0.389 38.368 38.000 -0.034 0.000 1.421 204 I HN 0.136 nan 8.210 nan 0.000 0.513 205 V N 4.630 124.512 119.914 -0.053 0.000 2.509 205 V HA 0.540 4.661 4.120 0.002 0.000 0.284 205 V C -0.064 175.996 176.094 -0.057 0.000 1.047 205 V CA -0.555 61.706 62.300 -0.064 0.000 0.952 205 V CB 1.333 33.128 31.823 -0.047 0.000 0.988 205 V HN 0.556 nan 8.190 nan 0.000 0.469 206 K N 3.354 123.710 120.400 -0.073 0.000 2.565 206 K HA 0.608 4.930 4.320 0.002 0.000 0.249 206 K C -0.760 175.836 176.600 -0.007 0.000 0.958 206 K CA -0.086 56.172 56.287 -0.048 0.000 0.806 206 K CB 2.283 34.740 32.500 -0.072 0.000 1.194 206 K HN 1.145 nan 8.250 nan 0.000 0.434 207 S N 1.811 117.543 115.700 0.054 0.000 2.661 207 S HA 0.855 5.326 4.470 0.002 0.000 0.285 207 S C -0.726 174.024 174.600 0.249 0.000 1.138 207 S CA -0.867 57.418 58.200 0.141 0.000 0.855 207 S CB 1.626 64.858 63.200 0.053 0.000 1.136 207 S HN 0.474 nan 8.310 nan 0.000 0.484 208 F N -0.801 119.197 119.950 0.081 0.000 2.645 208 F HA 0.764 5.292 4.527 0.002 0.000 0.310 208 F C -1.545 174.322 175.800 0.112 0.000 1.102 208 F CA -1.015 57.032 58.000 0.078 0.000 0.952 208 F CB 1.317 40.364 39.000 0.077 0.000 1.326 208 F HN 0.485 nan 8.300 nan 0.000 0.456 209 N N 2.204 120.898 118.700 -0.010 0.000 2.342 209 N HA 0.380 5.121 4.740 0.002 0.000 0.293 209 N C 0.358 175.886 175.510 0.030 0.000 1.026 209 N CA -0.735 52.245 53.050 -0.117 0.000 0.857 209 N CB 2.362 40.819 38.487 -0.049 0.000 1.256 209 N HN 0.740 nan 8.380 nan 0.000 0.484 210 R N 0.894 121.374 120.500 -0.034 0.000 2.091 210 R HA -0.047 4.295 4.340 0.002 0.000 0.238 210 R C 1.003 177.349 176.300 0.076 0.000 1.136 210 R CA 1.376 57.534 56.100 0.097 0.000 0.959 210 R CB -0.070 30.229 30.300 -0.002 0.000 0.856 210 R HN 0.666 nan 8.270 nan 0.000 0.437 211 A N 0.000 122.831 122.820 0.019 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.048 52.037 0.019 0.000 0.836 211 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486