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_F 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 0.000 176.261 176.300 -0.065 0.000 2.045 1 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 1 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 2 I N 1.219 121.747 120.570 -0.070 0.000 2.741 2 I HA 0.078 4.248 4.170 -0.001 0.000 0.288 2 I C 0.360 176.441 176.117 -0.059 0.000 1.192 2 I CA -0.282 60.985 61.300 -0.054 0.000 1.426 2 I CB 0.279 38.246 38.000 -0.055 0.000 1.367 2 I HN 0.354 nan 8.210 nan 0.000 0.563 3 V N 8.202 128.096 119.914 -0.034 0.000 2.334 3 V HA 0.254 4.374 4.120 -0.001 0.000 0.267 3 V C 0.426 176.513 176.094 -0.012 0.000 1.040 3 V CA -0.501 61.785 62.300 -0.023 0.000 0.866 3 V CB 0.977 32.794 31.823 -0.010 0.000 1.019 3 V HN 0.428 nan 8.190 nan 0.000 0.468 4 L N 5.070 126.282 121.223 -0.018 0.000 2.276 4 L HA 0.523 4.863 4.340 -0.001 0.000 0.286 4 L C 0.353 177.240 176.870 0.029 0.000 1.061 4 L CA 0.111 54.948 54.840 -0.005 0.000 0.807 4 L CB 1.379 43.411 42.059 -0.045 0.000 1.177 4 L HN 0.538 nan 8.230 nan 0.000 0.429 5 T N 2.629 117.212 114.554 0.048 0.000 2.812 5 T HA 0.331 4.680 4.350 -0.001 0.000 0.282 5 T C -0.501 174.256 174.700 0.095 0.000 0.990 5 T CA -0.708 61.432 62.100 0.067 0.000 0.960 5 T CB 1.521 70.422 68.868 0.056 0.000 0.948 5 T HN 0.443 nan 8.240 nan 0.000 0.438 6 Q N 1.786 121.656 119.800 0.117 0.000 2.303 6 Q HA 0.331 4.670 4.340 -0.001 0.000 0.257 6 Q C 1.032 177.113 176.000 0.134 0.000 0.941 6 Q CA -0.407 55.490 55.803 0.157 0.000 0.931 6 Q CB 1.805 30.661 28.738 0.197 0.000 1.215 6 Q HN 0.708 nan 8.270 nan 0.000 0.437 7 S N 3.586 119.369 115.700 0.139 0.000 2.426 7 S HA -0.055 4.415 4.470 -0.001 0.000 0.220 7 S C -1.454 173.197 174.600 0.085 0.000 1.040 7 S CA 0.842 59.103 58.200 0.101 0.000 1.094 7 S CB -0.614 62.645 63.200 0.098 0.000 1.072 7 S HN 0.521 nan 8.310 nan 0.000 0.415 8 P HA 0.360 nan 4.420 nan 0.000 0.276 8 P C -0.332 177.015 177.300 0.078 0.000 1.243 8 P CA 0.042 63.182 63.100 0.068 0.000 0.768 8 P CB 1.180 32.914 31.700 0.057 0.000 0.856 9 A N 4.063 126.922 122.820 0.065 0.000 1.930 9 A HA 0.116 4.435 4.320 -0.001 0.000 0.215 9 A C 0.779 178.397 177.584 0.058 0.000 1.176 9 A CA 1.100 53.176 52.037 0.066 0.000 0.632 9 A CB -0.375 18.658 19.000 0.055 0.000 0.819 9 A HN 0.555 nan 8.150 nan 0.000 0.445 10 I N 0.199 120.799 120.570 0.050 0.000 2.571 10 I HA 0.393 4.563 4.170 -0.001 0.000 0.289 10 I C -0.635 175.511 176.117 0.047 0.000 1.115 10 I CA -0.345 60.983 61.300 0.048 0.000 1.045 10 I CB 2.036 40.060 38.000 0.040 0.000 1.238 10 I HN 0.447 nan 8.210 nan 0.000 0.424 11 M N 3.357 122.988 119.600 0.052 0.000 2.518 11 M HA 0.756 5.236 4.480 -0.001 0.000 0.300 11 M C -1.508 174.821 176.300 0.050 0.000 1.175 11 M CA -0.364 54.962 55.300 0.044 0.000 0.890 11 M CB 2.491 35.111 32.600 0.034 0.000 1.710 11 M HN 0.327 nan 8.290 nan 0.000 0.453 12 S N 1.695 117.423 115.700 0.047 0.000 2.605 12 S HA 0.925 5.394 4.470 -0.001 0.000 0.308 12 S C -1.096 173.529 174.600 0.042 0.000 1.113 12 S CA -0.698 57.538 58.200 0.059 0.000 1.049 12 S CB 1.715 64.965 63.200 0.083 0.000 1.001 12 S HN 0.920 nan 8.310 nan 0.000 0.480 13 A N 2.027 124.866 122.820 0.031 0.000 2.539 13 A HA 0.909 5.229 4.320 -0.001 0.000 0.296 13 A C -0.700 176.886 177.584 0.004 0.000 1.073 13 A CA -0.797 51.247 52.037 0.012 0.000 0.700 13 A CB 1.215 20.209 19.000 -0.011 0.000 1.296 13 A HN 1.007 nan 8.150 nan 0.000 0.405 14 A N 2.153 124.972 122.820 -0.002 0.000 2.331 14 A HA 0.734 5.053 4.320 -0.001 0.000 0.283 14 A C -2.556 175.011 177.584 -0.028 0.000 1.142 14 A CA -1.596 50.432 52.037 -0.014 0.000 0.812 14 A CB -0.383 18.614 19.000 -0.005 0.000 1.074 14 A HN 0.516 nan 8.150 nan 0.000 0.497 15 P HA 0.141 nan 4.420 nan 0.000 0.263 15 P C 1.158 178.436 177.300 -0.036 0.000 1.168 15 P CA 2.239 65.315 63.100 -0.039 0.000 0.759 15 P CB 0.510 32.188 31.700 -0.038 0.000 0.782 16 G N 2.028 110.803 108.800 -0.042 0.000 2.279 16 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.223 16 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.223 16 G C 0.035 174.908 174.900 -0.045 0.000 1.015 16 G CA -0.277 44.799 45.100 -0.040 0.000 0.621 16 G HN 0.513 nan 8.290 nan 0.000 0.506 17 D N 1.201 121.573 120.400 -0.046 0.000 2.423 17 D HA 0.392 5.031 4.640 -0.001 0.000 0.238 17 D C 0.587 176.844 176.300 -0.071 0.000 1.142 17 D CA 0.271 54.241 54.000 -0.049 0.000 0.884 17 D CB 0.960 41.736 40.800 -0.041 0.000 1.199 17 D HN 0.437 nan 8.370 nan 0.000 0.438 18 K N 1.108 121.467 120.400 -0.068 0.000 2.258 18 K HA 0.344 4.664 4.320 -0.001 0.000 0.284 18 K C -1.210 175.335 176.600 -0.092 0.000 1.051 18 K CA -0.485 55.750 56.287 -0.088 0.000 0.923 18 K CB 0.597 33.055 32.500 -0.071 0.000 1.046 18 K HN 0.089 nan 8.250 nan 0.000 0.474 19 V N 3.843 123.679 119.914 -0.129 0.000 2.448 19 V HA 0.318 4.437 4.120 -0.001 0.000 0.295 19 V C -0.652 175.354 176.094 -0.146 0.000 1.025 19 V CA -0.689 61.534 62.300 -0.128 0.000 0.859 19 V CB 1.996 33.729 31.823 -0.150 0.000 0.988 19 V HN 0.848 nan 8.190 nan 0.000 0.431 20 T N 6.719 121.211 114.554 -0.104 0.000 2.840 20 T HA 0.625 4.974 4.350 -0.001 0.000 0.287 20 T C -0.303 174.358 174.700 -0.064 0.000 0.991 20 T CA -0.473 61.569 62.100 -0.097 0.000 0.964 20 T CB 1.195 70.027 68.868 -0.060 0.000 0.954 20 T HN 0.705 nan 8.240 nan 0.000 0.438 21 M N 1.077 120.629 119.600 -0.079 0.000 2.644 21 M HA 0.806 5.285 4.480 -0.001 0.000 0.316 21 M C -1.036 175.329 176.300 0.110 0.000 1.200 21 M CA -0.691 54.617 55.300 0.013 0.000 0.944 21 M CB 1.972 34.583 32.600 0.019 0.000 1.691 21 M HN 0.294 nan 8.290 nan 0.000 0.471 22 T N 1.113 115.792 114.554 0.208 0.000 2.861 22 T HA 0.453 4.803 4.350 -0.001 0.000 0.287 22 T C -1.475 173.431 174.700 0.344 0.000 1.003 22 T CA -0.582 61.681 62.100 0.273 0.000 0.977 22 T CB 1.525 70.489 68.868 0.159 0.000 0.996 22 T HN 0.839 nan 8.240 nan 0.000 0.448 23 c N 3.626 122.465 118.600 0.399 0.000 2.321 23 c HA 0.714 5.283 4.570 -0.001 0.000 0.323 23 c C -0.001 174.210 174.090 0.202 0.000 1.191 23 c CA -0.325 56.145 56.329 0.235 0.000 1.455 23 c CB -1.191 41.331 42.510 0.020 0.000 2.083 23 c HN 0.889 nan 8.230 nan 0.000 0.442 24 S N 3.768 119.552 115.700 0.139 0.000 2.475 24 S HA 0.822 5.292 4.470 -0.001 0.000 0.298 24 S C -0.070 174.579 174.600 0.082 0.000 1.119 24 S CA -0.413 57.856 58.200 0.115 0.000 1.085 24 S CB 1.589 64.840 63.200 0.084 0.000 1.028 24 S HN 1.092 nan 8.310 nan 0.000 0.489 25 A N 1.654 124.524 122.820 0.084 0.000 2.337 25 A HA 0.634 4.953 4.320 -0.001 0.000 0.329 25 A C 1.213 178.819 177.584 0.036 0.000 1.146 25 A CA -0.446 51.621 52.037 0.051 0.000 0.800 25 A CB 0.764 19.799 19.000 0.059 0.000 1.220 25 A HN 0.873 nan 8.150 nan 0.000 0.472 26 S N 1.735 117.446 115.700 0.019 0.000 2.359 26 S HA -0.061 4.408 4.470 -0.001 0.000 0.224 26 S C 1.071 175.680 174.600 0.015 0.000 1.035 26 S CA 1.797 60.005 58.200 0.014 0.000 1.018 26 S CB -0.378 62.824 63.200 0.004 0.000 0.876 26 S HN 0.695 nan 8.310 nan 0.000 0.448 27 S N 0.284 115.993 115.700 0.015 0.000 2.721 27 S HA 0.616 5.086 4.470 -0.001 0.000 0.296 27 S C -0.272 174.346 174.600 0.031 0.000 1.093 27 S CA -0.636 57.576 58.200 0.019 0.000 0.959 27 S CB 1.237 64.445 63.200 0.014 0.000 1.301 27 S HN 0.429 nan 8.310 nan 0.000 0.550 28 S N 1.003 116.723 115.700 0.033 0.000 2.513 28 S HA 0.589 5.058 4.470 -0.001 0.000 0.276 28 S C -0.442 174.191 174.600 0.055 0.000 1.254 28 S CA -0.619 57.609 58.200 0.048 0.000 1.053 28 S CB -0.297 62.926 63.200 0.037 0.000 0.958 28 S HN 0.599 nan 8.310 nan 0.000 0.491 29 V N 2.122 122.090 119.914 0.091 0.000 3.126 29 V HA 1.028 5.147 4.120 -0.001 0.000 0.314 29 V C -0.563 175.580 176.094 0.082 0.000 1.138 29 V CA -0.798 61.535 62.300 0.055 0.000 1.034 29 V CB 1.652 33.460 31.823 -0.026 0.000 1.075 29 V HN 0.978 nan 8.190 nan 0.000 0.442 30 S N -0.350 115.341 115.700 -0.016 0.000 2.533 30 S HA 0.691 5.160 4.470 -0.001 0.000 0.271 30 S C -1.049 173.492 174.600 -0.098 0.000 1.143 30 S CA -0.543 57.615 58.200 -0.069 0.000 0.891 30 S CB 0.868 64.050 63.200 -0.029 0.000 1.105 30 S HN 1.740 nan 8.310 nan 0.000 0.468 31 Y N 0.703 120.960 120.300 -0.071 0.000 3.018 31 Y HA -0.199 4.350 4.550 -0.001 0.000 0.181 31 Y C 0.411 176.069 175.900 -0.403 0.000 1.542 31 Y CA 0.605 58.632 58.100 -0.123 0.000 0.975 31 Y CB -1.753 36.700 38.460 -0.012 0.000 1.379 31 Y HN 0.897 nan 8.280 nan 0.000 0.423 32 I N -0.983 119.296 120.570 -0.486 0.000 2.662 32 I HA 0.548 4.718 4.170 -0.001 0.000 0.291 32 I C 0.551 176.404 176.117 -0.441 0.000 1.046 32 I CA -0.518 60.394 61.300 -0.646 0.000 1.361 32 I CB 0.897 38.402 38.000 -0.825 0.000 1.429 32 I HN 0.148 nan 8.210 nan 0.000 0.558 33 H N 2.869 121.874 119.070 -0.108 0.000 2.595 33 H HA 0.483 5.038 4.556 -0.000 0.000 0.346 33 H C -1.584 173.668 175.328 -0.126 0.000 1.181 33 H CA -0.701 55.361 56.048 0.024 0.000 1.242 33 H CB 1.200 31.043 29.762 0.134 0.000 1.652 33 H HN 0.699 nan 8.280 nan 0.000 0.548 34 W N 0.286 121.708 121.300 0.204 0.000 2.936 34 W HA 0.450 5.109 4.660 -0.001 0.000 0.338 34 W C -1.163 175.388 176.519 0.053 0.000 1.121 34 W CA -0.512 56.988 57.345 0.258 0.000 1.209 34 W CB 1.316 30.948 29.460 0.288 0.000 1.420 34 W HN 0.352 nan 8.180 nan 0.000 0.516 35 Y N 1.075 121.751 120.300 0.628 0.000 2.442 35 Y HA 0.302 4.851 4.550 -0.001 0.000 0.344 35 Y C -0.194 175.837 175.900 0.218 0.000 0.976 35 Y CA -1.301 57.058 58.100 0.432 0.000 1.040 35 Y CB 2.305 40.998 38.460 0.390 0.000 1.228 35 Y HN 0.265 nan 8.280 nan 0.000 0.451 36 Q N 3.371 123.209 119.800 0.064 0.000 2.314 36 Q HA 0.310 4.649 4.340 -0.001 0.000 0.259 36 Q C -1.282 174.520 176.000 -0.330 0.000 0.951 36 Q CA -0.727 54.742 55.803 -0.557 0.000 0.909 36 Q CB 1.381 29.343 28.738 -1.293 0.000 1.236 36 Q HN 0.802 nan 8.270 nan 0.000 0.444 37 Q N 4.212 123.788 119.800 -0.373 0.000 2.413 37 Q HA 0.298 4.637 4.340 -0.001 0.000 0.258 37 Q C -1.246 174.591 176.000 -0.273 0.000 1.037 37 Q CA -0.435 55.249 55.803 -0.198 0.000 0.764 37 Q CB 1.066 29.802 28.738 -0.004 0.000 1.217 37 Q HN 0.474 nan 8.270 nan 0.000 0.490 38 K N 1.054 121.315 120.400 -0.232 0.000 2.168 38 K HA 0.271 4.591 4.320 -0.001 0.000 0.258 38 K C -0.267 176.268 176.600 -0.107 0.000 1.010 38 K CA -0.286 55.891 56.287 -0.184 0.000 0.929 38 K CB 0.934 33.343 32.500 -0.152 0.000 0.998 38 K HN 0.497 nan 8.250 nan 0.000 0.479 39 S N 1.264 116.913 115.700 -0.085 0.000 2.555 39 S HA 0.139 4.609 4.470 -0.001 0.000 0.293 39 S C 1.036 175.614 174.600 -0.037 0.000 1.248 39 S CA 0.747 58.918 58.200 -0.049 0.000 1.096 39 S CB -0.009 63.169 63.200 -0.038 0.000 0.881 39 S HN 0.908 nan 8.310 nan 0.000 0.498 40 G N 2.382 111.167 108.800 -0.025 0.000 2.141 40 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.242 40 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.242 40 G C 0.176 175.064 174.900 -0.020 0.000 0.982 40 G CA 0.294 45.383 45.100 -0.018 0.000 0.662 40 G HN 0.876 nan 8.290 nan 0.000 0.527 41 T N -0.590 113.949 114.554 -0.026 0.000 2.926 41 T HA 0.679 5.029 4.350 -0.001 0.000 0.289 41 T C 0.611 175.301 174.700 -0.015 0.000 1.054 41 T CA 0.581 62.669 62.100 -0.020 0.000 1.015 41 T CB 1.495 70.350 68.868 -0.021 0.000 1.167 41 T HN 0.342 nan 8.240 nan 0.000 0.526 42 S N 3.039 118.736 115.700 -0.004 0.000 2.592 42 S HA 0.420 4.890 4.470 -0.001 0.000 0.271 42 S C -2.349 172.266 174.600 0.025 0.000 1.326 42 S CA -0.724 57.477 58.200 0.002 0.000 1.024 42 S CB 0.640 63.846 63.200 0.009 0.000 0.921 42 S HN 0.574 nan 8.310 nan 0.000 0.527 43 P HA 0.161 nan 4.420 nan 0.000 0.267 43 P C -0.832 176.587 177.300 0.198 0.000 1.200 43 P CA 0.035 63.205 63.100 0.116 0.000 0.772 43 P CB 0.349 32.103 31.700 0.089 0.000 0.855 44 K N 1.942 122.499 120.400 0.262 0.000 2.463 44 K HA 0.289 4.609 4.320 -0.001 0.000 0.255 44 K C -0.157 176.684 176.600 0.402 0.000 0.942 44 K CA -0.855 55.618 56.287 0.310 0.000 0.814 44 K CB 1.771 34.444 32.500 0.288 0.000 1.122 44 K HN 0.287 nan 8.250 nan 0.000 0.425 45 R N 3.234 123.911 120.500 0.294 0.000 2.561 45 R HA -0.135 4.204 4.340 -0.001 0.000 0.347 45 R C 0.209 176.596 176.300 0.145 0.000 0.916 45 R CA 0.574 56.675 56.100 0.002 0.000 1.063 45 R CB 0.174 30.445 30.300 -0.049 0.000 0.916 45 R HN 0.744 nan 8.270 nan 0.000 0.410 46 W N 4.640 125.876 121.300 -0.107 0.000 2.720 46 W HA 0.138 4.798 4.660 -0.001 0.000 0.301 46 W C 0.177 176.716 176.519 0.033 0.000 1.097 46 W CA 0.282 57.601 57.345 -0.043 0.000 1.573 46 W CB 0.344 29.796 29.460 -0.013 0.000 1.160 46 W HN 0.375 nan 8.180 nan 0.000 0.520 47 I N 0.636 121.403 120.570 0.329 0.000 2.493 47 I HA 0.253 4.423 4.170 -0.001 0.000 0.298 47 I C -0.929 175.443 176.117 0.425 0.000 0.998 47 I CA -1.101 60.384 61.300 0.307 0.000 1.137 47 I CB 1.825 40.014 38.000 0.315 0.000 1.310 47 I HN -0.031 nan 8.210 nan 0.000 0.445 48 Y N 1.754 122.178 120.300 0.208 0.000 2.562 48 Y HA 0.468 5.017 4.550 -0.001 0.000 0.345 48 Y C -0.573 175.546 175.900 0.365 0.000 1.045 48 Y CA -1.360 56.920 58.100 0.301 0.000 1.028 48 Y CB 1.201 39.654 38.460 -0.013 0.000 1.297 48 Y HN 0.565 nan 8.280 nan 0.000 0.463 49 D N 2.475 123.204 120.400 0.547 0.000 2.697 49 D HA -0.204 4.436 4.640 -0.001 0.000 0.238 49 D C 0.695 177.166 176.300 0.285 0.000 1.152 49 D CA 1.775 55.985 54.000 0.350 0.000 0.666 49 D CB -1.413 39.470 40.800 0.139 0.000 1.037 49 D HN 1.001 nan 8.370 nan 0.000 0.423 50 T N -3.075 111.624 114.554 0.243 0.000 12.057 50 T HA -0.337 4.012 4.350 -0.001 0.000 0.412 50 T C 1.120 175.974 174.700 0.257 0.000 1.495 50 T CA 2.729 64.987 62.100 0.264 0.000 2.454 50 T CB -1.317 67.694 68.868 0.237 0.000 2.808 50 T HN 0.693 nan 8.240 nan 0.000 0.847 51 S N -0.451 115.330 115.700 0.134 0.000 2.800 51 S HA 0.360 4.830 4.470 -0.001 0.000 0.266 51 S C -0.165 174.410 174.600 -0.041 0.000 1.029 51 S CA -0.667 57.572 58.200 0.065 0.000 1.302 51 S CB 0.697 63.938 63.200 0.069 0.000 1.212 51 S HN 0.546 nan 8.310 nan 0.000 0.683 52 K N 1.815 122.098 120.400 -0.194 0.000 2.205 52 K HA 0.508 4.827 4.320 -0.001 0.000 0.279 52 K C -0.841 175.627 176.600 -0.220 0.000 1.027 52 K CA -0.303 55.775 56.287 -0.349 0.000 0.932 52 K CB 1.044 33.024 32.500 -0.868 0.000 1.032 52 K HN 0.266 nan 8.250 nan 0.000 0.466 53 L N 2.721 123.897 121.223 -0.079 0.000 2.289 53 L HA 0.218 4.557 4.340 -0.001 0.000 0.285 53 L C 0.349 177.264 176.870 0.075 0.000 1.049 53 L CA -0.730 54.089 54.840 -0.035 0.000 0.804 53 L CB 1.304 43.308 42.059 -0.092 0.000 1.195 53 L HN 0.660 nan 8.230 nan 0.000 0.428 54 T N 0.885 115.474 114.554 0.058 0.000 2.903 54 T HA -0.053 4.297 4.350 -0.001 0.000 0.314 54 T C 0.577 175.214 174.700 -0.105 0.000 1.078 54 T CA -0.232 61.868 62.100 -0.001 0.000 1.114 54 T CB 0.870 69.678 68.868 -0.100 0.000 0.987 54 T HN 0.592 nan 8.240 nan 0.000 0.548 55 S N 1.063 116.717 115.700 -0.077 0.000 2.466 55 S HA 0.410 4.880 4.470 -0.001 0.000 0.286 55 S C 1.360 175.892 174.600 -0.114 0.000 1.221 55 S CA 0.571 58.724 58.200 -0.078 0.000 1.091 55 S CB -0.956 62.214 63.200 -0.050 0.000 0.956 55 S HN 1.123 nan 8.310 nan 0.000 0.501 56 G N 3.332 112.051 108.800 -0.135 0.000 2.284 56 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.201 56 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.201 56 G C -0.009 174.741 174.900 -0.250 0.000 0.998 56 G CA -0.173 44.841 45.100 -0.143 0.000 0.651 56 G HN 0.844 nan 8.290 nan 0.000 0.489 57 V N 4.643 124.297 119.914 -0.433 0.000 2.479 57 V HA 0.357 4.476 4.120 -0.001 0.000 0.281 57 V C -0.985 174.941 176.094 -0.280 0.000 1.031 57 V CA -0.813 61.068 62.300 -0.698 0.000 1.038 57 V CB 0.862 32.033 31.823 -1.087 0.000 0.981 57 V HN 0.332 nan 8.190 nan 0.000 0.478 58 P HA 0.020 nan 4.420 nan 0.000 0.267 58 P C 0.876 178.238 177.300 0.104 0.000 1.200 58 P CA 0.008 63.147 63.100 0.066 0.000 0.772 58 P CB 0.914 32.728 31.700 0.190 0.000 0.855 59 V N 1.374 121.321 119.914 0.055 0.000 3.383 59 V HA -0.166 3.953 4.120 -0.001 0.000 0.272 59 V C 2.171 178.294 176.094 0.047 0.000 1.181 59 V CA 1.259 63.585 62.300 0.042 0.000 1.171 59 V CB -1.577 30.253 31.823 0.012 0.000 0.800 59 V HN 0.592 nan 8.190 nan 0.000 0.515 60 R N -0.450 120.087 120.500 0.063 0.000 2.189 60 R HA 0.042 4.382 4.340 -0.001 0.000 0.223 60 R C 0.517 176.745 176.300 -0.120 0.000 1.092 60 R CA 0.593 56.670 56.100 -0.038 0.000 0.989 60 R CB -0.462 29.794 30.300 -0.074 0.000 0.876 60 R HN 0.465 nan 8.270 nan 0.000 0.457 61 F N 1.874 121.817 119.950 -0.012 0.000 2.375 61 F HA 0.279 4.806 4.527 -0.001 0.000 0.333 61 F C 0.390 176.153 175.800 -0.061 0.000 1.104 61 F CA 0.111 58.096 58.000 -0.024 0.000 1.149 61 F CB 1.603 40.622 39.000 0.032 0.000 1.190 61 F HN 0.134 nan 8.300 nan 0.000 0.533 62 S N 0.712 116.467 115.700 0.092 0.000 2.537 62 S HA 0.828 5.297 4.470 -0.001 0.000 0.271 62 S C -0.801 173.787 174.600 -0.020 0.000 1.148 62 S CA -0.916 57.297 58.200 0.023 0.000 0.868 62 S CB 1.441 64.634 63.200 -0.012 0.000 1.115 62 S HN 0.958 nan 8.310 nan 0.000 0.461 63 G N 0.287 109.091 108.800 0.006 0.000 2.519 63 G HA2 0.828 4.787 3.960 -0.001 0.000 0.307 63 G HA3 0.828 4.787 3.960 -0.001 0.000 0.307 63 G C -0.637 174.321 174.900 0.096 0.000 1.266 63 G CA -0.344 44.773 45.100 0.029 0.000 0.970 63 G HN 1.697 nan 8.290 nan 0.000 0.481 64 S N -0.924 114.870 115.700 0.157 0.000 2.727 64 S HA 0.946 5.416 4.470 -0.001 0.000 0.278 64 S C -0.039 174.660 174.600 0.165 0.000 1.186 64 S CA 0.216 58.495 58.200 0.132 0.000 0.836 64 S CB 1.411 64.636 63.200 0.042 0.000 1.186 64 S HN 2.699 nan 8.310 nan 0.000 0.499 65 G N -0.213 108.568 108.800 -0.032 0.000 2.423 65 G HA2 0.467 4.427 3.960 -0.001 0.000 0.684 65 G HA3 0.467 4.427 3.960 -0.001 0.000 0.684 65 G C -0.626 173.897 174.900 -0.629 0.000 1.309 65 G CA 0.122 45.003 45.100 -0.366 0.000 0.950 65 G HN 2.431 nan 8.290 nan 0.000 0.587 66 S N -1.036 114.122 115.700 -0.904 0.000 2.556 66 S HA 0.891 5.361 4.470 -0.001 0.000 0.280 66 S C 0.968 175.311 174.600 -0.428 0.000 1.141 66 S CA 0.730 58.580 58.200 -0.585 0.000 0.883 66 S CB 1.354 64.411 63.200 -0.238 0.000 1.103 66 S HN 3.102 nan 8.310 nan 0.000 0.453 67 G N 2.428 111.149 108.800 -0.132 0.000 4.026 67 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.309 67 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.309 67 G C 0.967 175.907 174.900 0.067 0.000 1.411 67 G CA 1.510 46.601 45.100 -0.014 0.000 1.037 67 G HN 2.108 nan 8.290 nan 0.000 0.687 68 T N -1.477 113.071 114.554 -0.011 0.000 3.000 68 T HA 0.508 4.858 4.350 -0.001 0.000 0.248 68 T C 1.214 175.949 174.700 0.058 0.000 1.034 68 T CA 1.396 63.527 62.100 0.051 0.000 1.060 68 T CB 0.239 69.122 68.868 0.025 0.000 0.983 68 T HN 1.849 nan 8.240 nan 0.000 0.482 69 S N 0.643 116.290 115.700 -0.088 0.000 2.451 69 S HA 0.720 5.190 4.470 -0.001 0.000 0.301 69 S C -1.475 172.976 174.600 -0.248 0.000 1.116 69 S CA -0.744 57.419 58.200 -0.062 0.000 1.093 69 S CB 0.778 63.940 63.200 -0.063 0.000 1.017 69 S HN 0.349 nan 8.310 nan 0.000 0.482 70 Y N 0.891 121.261 120.300 0.117 0.000 2.524 70 Y HA 0.633 5.183 4.550 -0.001 0.000 0.347 70 Y C -0.058 176.044 175.900 0.335 0.000 1.005 70 Y CA -0.587 57.635 58.100 0.204 0.000 1.025 70 Y CB 2.745 41.328 38.460 0.206 0.000 1.275 70 Y HN 0.965 nan 8.280 nan 0.000 0.460 71 S N 2.306 118.294 115.700 0.480 0.000 2.575 71 S HA 0.634 5.104 4.470 -0.001 0.000 0.278 71 S C -1.685 172.910 174.600 -0.008 0.000 1.139 71 S CA -0.836 57.522 58.200 0.263 0.000 0.954 71 S CB 1.543 64.802 63.200 0.099 0.000 1.054 71 S HN 0.743 nan 8.310 nan 0.000 0.483 72 L N 2.647 123.574 121.223 -0.493 0.000 2.272 72 L HA 0.705 5.044 4.340 -0.001 0.000 0.289 72 L C -0.928 175.704 176.870 -0.397 0.000 1.032 72 L CA 0.155 54.530 54.840 -0.775 0.000 0.810 72 L CB 1.402 42.493 42.059 -1.613 0.000 1.205 72 L HN 0.854 nan 8.230 nan 0.000 0.422 73 T N 6.326 120.724 114.554 -0.259 0.000 2.824 73 T HA 0.530 4.879 4.350 -0.001 0.000 0.282 73 T C -0.260 174.275 174.700 -0.274 0.000 0.993 73 T CA -0.213 61.757 62.100 -0.217 0.000 0.967 73 T CB 1.100 69.885 68.868 -0.138 0.000 0.960 73 T HN 0.415 nan 8.240 nan 0.000 0.441 74 I N 3.540 123.890 120.570 -0.367 0.000 2.330 74 I HA 0.320 4.490 4.170 -0.001 0.000 0.286 74 I C 0.201 176.128 176.117 -0.317 0.000 1.025 74 I CA -0.808 60.175 61.300 -0.529 0.000 1.197 74 I CB 0.704 38.282 38.000 -0.703 0.000 1.358 74 I HN 0.423 nan 8.210 nan 0.000 0.467 75 N N 4.941 123.494 118.700 -0.245 0.000 2.402 75 N HA 0.148 4.887 4.740 -0.001 0.000 0.252 75 N C -0.652 174.775 175.510 -0.137 0.000 1.118 75 N CA 0.480 53.438 53.050 -0.153 0.000 0.945 75 N CB 0.299 38.723 38.487 -0.106 0.000 1.147 75 N HN 0.603 nan 8.380 nan 0.000 0.495 76 T N 2.428 116.912 114.554 -0.118 0.000 1.803 76 T HA -0.232 4.117 4.350 -0.001 0.000 0.613 76 T C 0.078 174.701 174.700 -0.127 0.000 0.923 76 T CA 0.297 62.339 62.100 -0.098 0.000 3.257 76 T CB -0.901 67.926 68.868 -0.068 0.000 1.901 76 T HN 0.557 nan 8.240 nan 0.000 0.423 77 M N 2.661 122.183 119.600 -0.131 0.000 2.226 77 M HA 0.246 4.725 4.480 -0.001 0.000 0.324 77 M C 0.270 176.523 176.300 -0.078 0.000 1.112 77 M CA 0.368 55.583 55.300 -0.142 0.000 1.176 77 M CB 0.561 33.087 32.600 -0.124 0.000 1.430 77 M HN 0.505 nan 8.290 nan 0.000 0.462 78 E N 1.587 121.758 120.200 -0.048 0.000 2.299 78 E HA 0.412 4.762 4.350 -0.001 0.000 0.265 78 E C 0.176 176.781 176.600 0.008 0.000 0.911 78 E CA -0.303 56.093 56.400 -0.008 0.000 0.789 78 E CB 1.717 31.432 29.700 0.025 0.000 1.246 78 E HN 0.783 nan 8.360 nan 0.000 0.427 79 A N 1.471 124.288 122.820 -0.005 0.000 1.972 79 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 79 A C 1.506 179.092 177.584 0.003 0.000 1.169 79 A CA 1.932 53.958 52.037 -0.019 0.000 0.635 79 A CB -0.597 18.376 19.000 -0.045 0.000 0.810 79 A HN 0.662 nan 8.150 nan 0.000 0.446 80 E N -0.448 119.772 120.200 0.033 0.000 2.516 80 E HA -0.083 4.267 4.350 -0.001 0.000 0.199 80 E C -0.044 176.615 176.600 0.098 0.000 1.069 80 E CA 0.743 57.175 56.400 0.053 0.000 0.876 80 E CB -0.136 29.606 29.700 0.070 0.000 0.843 80 E HN 0.409 nan 8.360 nan 0.000 0.530 81 D N 1.322 121.799 120.400 0.128 0.000 2.339 81 D HA 0.095 4.735 4.640 -0.001 0.000 0.217 81 D C 0.161 176.573 176.300 0.186 0.000 1.050 81 D CA 0.229 54.369 54.000 0.233 0.000 0.856 81 D CB 0.358 41.312 40.800 0.257 0.000 0.922 81 D HN 0.303 nan 8.370 nan 0.000 0.518 82 A N 0.925 123.787 122.820 0.071 0.000 2.535 82 A HA 0.457 4.776 4.320 -0.001 0.000 0.290 82 A C 0.497 178.055 177.584 -0.045 0.000 1.270 82 A CA 0.343 52.397 52.037 0.027 0.000 0.937 82 A CB -0.422 18.564 19.000 -0.024 0.000 1.096 82 A HN 0.187 nan 8.150 nan 0.000 0.534 83 A N 2.282 125.060 122.820 -0.070 0.000 2.535 83 A HA 0.896 5.216 4.320 -0.001 0.000 0.296 83 A C -0.160 177.235 177.584 -0.315 0.000 1.248 83 A CA -0.409 51.440 52.037 -0.314 0.000 0.686 83 A CB 0.655 19.246 19.000 -0.682 0.000 1.315 83 A HN 0.739 nan 8.150 nan 0.000 0.460 84 T N 0.721 114.992 114.554 -0.471 0.000 2.779 84 T HA 0.579 4.928 4.350 -0.001 0.000 0.280 84 T C -1.533 172.763 174.700 -0.672 0.000 0.987 84 T CA 0.182 62.017 62.100 -0.441 0.000 0.966 84 T CB 0.425 69.019 68.868 -0.456 0.000 0.933 84 T HN 0.336 nan 8.240 nan 0.000 0.442 85 Y N 2.070 122.211 120.300 -0.264 0.000 2.417 85 Y HA 0.393 4.943 4.550 -0.001 0.000 0.336 85 Y C -0.160 175.779 175.900 0.065 0.000 0.961 85 Y CA -1.139 56.933 58.100 -0.047 0.000 1.215 85 Y CB 0.374 38.898 38.460 0.107 0.000 1.120 85 Y HN 0.624 nan 8.280 nan 0.000 0.499 86 Y N 2.326 122.867 120.300 0.402 0.000 2.304 86 Y HA 0.391 4.940 4.550 -0.001 0.000 0.328 86 Y C 0.808 176.952 175.900 0.406 0.000 1.123 86 Y CA -1.045 57.263 58.100 0.348 0.000 1.218 86 Y CB 0.783 39.373 38.460 0.216 0.000 1.207 86 Y HN 0.632 nan 8.280 nan 0.000 0.495 87 c N 2.658 121.395 118.600 0.227 0.000 2.358 87 c HA 0.751 5.321 4.570 -0.001 0.000 0.354 87 c C -0.584 173.494 174.090 -0.020 0.000 1.183 87 c CA -0.649 55.486 56.329 -0.324 0.000 2.150 87 c CB 1.373 43.245 42.510 -1.064 0.000 2.361 87 c HN 0.853 nan 8.230 nan 0.000 0.535 88 Q N 1.766 121.485 119.800 -0.135 0.000 2.327 88 Q HA 0.414 4.754 4.340 -0.001 0.000 0.265 88 Q C -1.616 174.226 176.000 -0.262 0.000 0.993 88 Q CA 0.026 55.693 55.803 -0.228 0.000 0.885 88 Q CB 2.284 30.853 28.738 -0.281 0.000 1.379 88 Q HN 1.030 nan 8.270 nan 0.000 0.408 89 Q N 2.174 121.788 119.800 -0.309 0.000 2.257 89 Q HA 0.546 4.886 4.340 -0.001 0.000 0.262 89 Q C -0.798 175.151 176.000 -0.086 0.000 0.997 89 Q CA -0.454 55.204 55.803 -0.242 0.000 0.873 89 Q CB 1.506 30.108 28.738 -0.227 0.000 1.312 89 Q HN 0.692 nan 8.270 nan 0.000 0.450 90 W N 2.057 123.265 121.300 -0.153 0.000 1.169 90 W HA 0.254 4.913 4.660 -0.001 0.000 0.249 90 W C 0.006 176.522 176.519 -0.005 0.000 0.845 90 W CA -0.106 57.209 57.345 -0.050 0.000 1.812 90 W CB 0.489 29.967 29.460 0.030 0.000 0.997 90 W HN 0.933 nan 8.180 nan 0.000 0.436 91 S N -0.440 115.383 115.700 0.204 0.000 2.496 91 S HA 0.146 4.616 4.470 -0.001 0.000 0.224 91 S C 0.561 175.259 174.600 0.164 0.000 0.996 91 S CA 0.441 58.735 58.200 0.156 0.000 0.927 91 S CB 0.161 63.412 63.200 0.086 0.000 0.774 91 S HN -0.041 nan 8.310 nan 0.000 0.524 92 S N 0.867 116.665 115.700 0.164 0.000 2.614 92 S HA 0.411 4.881 4.470 -0.001 0.000 0.288 92 S C -1.114 173.575 174.600 0.147 0.000 1.137 92 S CA -0.749 57.534 58.200 0.139 0.000 0.992 92 S CB 1.231 64.467 63.200 0.059 0.000 1.026 92 S HN 0.539 nan 8.310 nan 0.000 0.486 93 H N 4.018 123.151 119.070 0.106 0.000 2.652 93 H HA 0.472 5.027 4.556 -0.001 0.000 0.349 93 H C -2.027 173.287 175.328 -0.023 0.000 1.099 93 H CA -0.677 55.410 56.048 0.066 0.000 1.417 93 H CB 0.585 30.440 29.762 0.155 0.000 1.457 93 H HN 0.331 nan 8.280 nan 0.000 0.568 94 P HA 0.099 nan 4.420 nan 0.000 0.279 94 P C -0.901 175.971 177.300 -0.712 0.000 1.252 94 P CA -0.874 61.586 63.100 -1.066 0.000 0.811 94 P CB 0.888 32.083 31.700 -0.843 0.000 1.035 95 Q N 0.904 120.060 119.800 -1.072 0.000 2.428 95 Q HA 0.237 4.577 4.340 -0.001 0.000 0.276 95 Q C -0.541 175.057 176.000 -0.671 0.000 1.059 95 Q CA 0.366 55.577 55.803 -0.986 0.000 0.923 95 Q CB -0.778 27.029 28.738 -1.552 0.000 1.283 95 Q HN 0.581 nan 8.270 nan 0.000 0.447 96 T N -0.778 113.431 114.554 -0.574 0.000 2.923 96 T HA 0.699 5.048 4.350 -0.001 0.000 0.311 96 T C -0.578 173.835 174.700 -0.479 0.000 1.183 96 T CA -0.712 61.139 62.100 -0.414 0.000 1.020 96 T CB 0.659 69.383 68.868 -0.240 0.000 1.165 96 T HN 0.394 nan 8.240 nan 0.000 0.482 97 F N 0.416 120.262 119.950 -0.173 0.000 2.461 97 F HA 0.758 5.284 4.527 -0.001 0.000 0.332 97 F C 1.404 177.153 175.800 -0.084 0.000 1.073 97 F CA -0.321 57.593 58.000 -0.143 0.000 1.017 97 F CB 1.017 39.885 39.000 -0.219 0.000 1.301 97 F HN 0.973 nan 8.300 nan 0.000 0.492 98 G N -0.535 108.395 108.800 0.217 0.000 2.543 98 G HA2 0.415 4.375 3.960 -0.001 0.000 0.290 98 G HA3 0.415 4.375 3.960 -0.001 0.000 0.290 98 G C 0.817 175.850 174.900 0.222 0.000 1.310 98 G CA -0.251 44.953 45.100 0.174 0.000 1.025 98 G HN 0.846 nan 8.290 nan 0.000 0.502 99 G N -1.741 107.182 108.800 0.205 0.000 2.492 99 G HA2 0.472 4.432 3.960 -0.001 0.000 0.214 99 G HA3 0.472 4.432 3.960 -0.001 0.000 0.214 99 G C 0.868 175.959 174.900 0.318 0.000 1.147 99 G CA 0.972 46.195 45.100 0.206 0.000 0.809 99 G HN 1.991 nan 8.290 nan 0.000 0.533 100 G N -1.824 107.149 108.800 0.288 0.000 2.640 100 G HA2 0.243 4.203 3.960 -0.001 0.000 0.686 100 G HA3 0.243 4.203 3.960 -0.001 0.000 0.686 100 G C -0.729 174.225 174.900 0.089 0.000 1.229 100 G CA -0.380 44.784 45.100 0.108 0.000 0.796 100 G HN 0.515 nan 8.290 nan 0.000 0.654 101 T N 1.836 116.441 114.554 0.084 0.000 2.809 101 T HA 0.466 4.815 4.350 -0.001 0.000 0.296 101 T C 0.348 175.099 174.700 0.086 0.000 1.015 101 T CA -0.513 61.658 62.100 0.118 0.000 0.954 101 T CB 1.380 70.358 68.868 0.182 0.000 0.950 101 T HN 0.654 nan 8.240 nan 0.000 0.450 102 K N 4.178 124.607 120.400 0.048 0.000 2.250 102 K HA 0.306 4.625 4.320 -0.001 0.000 0.285 102 K C -0.370 176.275 176.600 0.075 0.000 1.097 102 K CA -0.706 55.600 56.287 0.032 0.000 0.913 102 K CB 0.158 32.668 32.500 0.017 0.000 1.179 102 K HN 0.367 nan 8.250 nan 0.000 0.462 103 L N 4.477 125.773 121.223 0.122 0.000 2.361 103 L HA 0.160 4.500 4.340 -0.001 0.000 0.278 103 L C -0.550 176.371 176.870 0.085 0.000 1.113 103 L CA 0.705 55.616 54.840 0.118 0.000 0.849 103 L CB 0.649 42.819 42.059 0.185 0.000 1.155 103 L HN 0.622 nan 8.230 nan 0.000 0.452 104 E N 5.158 125.405 120.200 0.079 0.000 2.221 104 E HA 0.484 4.833 4.350 -0.001 0.000 0.268 104 E C -1.042 175.603 176.600 0.076 0.000 0.933 104 E CA -0.974 55.481 56.400 0.092 0.000 0.809 104 E CB 2.153 31.935 29.700 0.137 0.000 1.190 104 E HN 0.387 nan 8.360 nan 0.000 0.406 105 I N 2.358 122.966 120.570 0.063 0.000 2.412 105 I HA 0.306 4.476 4.170 -0.001 0.000 0.296 105 I C -0.237 175.892 176.117 0.021 0.000 0.987 105 I CA -0.646 60.660 61.300 0.010 0.000 1.180 105 I CB 0.833 38.797 38.000 -0.060 0.000 1.340 105 I HN 0.386 nan 8.210 nan 0.000 0.455 106 L N 6.678 127.904 121.223 0.005 0.000 2.265 106 L HA 0.528 4.868 4.340 -0.001 0.000 0.289 106 L C 0.388 177.173 176.870 -0.142 0.000 1.033 106 L CA -0.556 54.298 54.840 0.024 0.000 0.814 106 L CB 0.787 42.910 42.059 0.106 0.000 1.203 106 L HN 0.700 nan 8.230 nan 0.000 0.423 107 R N 2.820 123.063 120.500 -0.427 0.000 3.029 107 R HA 0.933 5.272 4.340 -0.001 0.000 0.239 107 R C -0.381 175.824 176.300 -0.158 0.000 1.351 107 R CA -0.842 55.056 56.100 -0.336 0.000 1.052 107 R CB 0.878 30.913 30.300 -0.441 0.000 1.354 107 R HN 0.427 nan 8.270 nan 0.000 0.499 108 A N 0.404 123.194 122.820 -0.049 0.000 2.292 108 A HA 0.215 4.535 4.320 -0.001 0.000 0.265 108 A C -0.466 177.249 177.584 0.219 0.000 1.133 108 A CA -0.462 51.629 52.037 0.089 0.000 0.807 108 A CB -0.132 18.903 19.000 0.059 0.000 1.102 108 A HN 0.743 nan 8.150 nan 0.000 0.502 109 D N -0.361 120.186 120.400 0.244 0.000 2.357 109 D HA 0.466 5.106 4.640 -0.001 0.000 0.242 109 D C -0.168 176.292 176.300 0.267 0.000 1.153 109 D CA 1.146 55.334 54.000 0.313 0.000 0.918 109 D CB 1.081 42.014 40.800 0.222 0.000 1.181 109 D HN 0.739 nan 8.370 nan 0.000 0.435 110 A N 0.461 123.476 122.820 0.325 0.000 2.485 110 A HA 0.572 4.891 4.320 -0.001 0.000 0.285 110 A C -0.543 177.168 177.584 0.212 0.000 1.045 110 A CA -0.692 51.485 52.037 0.233 0.000 0.792 110 A CB 1.136 20.259 19.000 0.206 0.000 1.307 110 A HN 0.545 nan 8.150 nan 0.000 0.406 111 A N 4.292 127.200 122.820 0.147 0.000 2.425 111 A HA 0.710 5.030 4.320 -0.001 0.000 0.249 111 A C -2.169 175.445 177.584 0.050 0.000 1.084 111 A CA -1.156 50.930 52.037 0.082 0.000 0.781 111 A CB -0.317 18.737 19.000 0.090 0.000 1.019 111 A HN 0.577 nan 8.150 nan 0.000 0.490 112 P HA 0.186 nan 4.420 nan 0.000 0.275 112 P C -0.515 176.826 177.300 0.068 0.000 1.227 112 P CA 0.062 63.203 63.100 0.068 0.000 0.781 112 P CB 0.715 32.347 31.700 -0.113 0.000 0.906 113 T N 2.634 117.256 114.554 0.112 0.000 2.747 113 T HA 0.244 4.594 4.350 -0.001 0.000 0.301 113 T C 0.296 175.061 174.700 0.110 0.000 0.952 113 T CA -0.295 61.859 62.100 0.091 0.000 0.983 113 T CB 0.020 68.941 68.868 0.088 0.000 0.930 113 T HN 0.091 nan 8.240 nan 0.000 0.494 114 V N 3.937 123.891 119.914 0.067 0.000 2.461 114 V HA 0.424 4.543 4.120 -0.001 0.000 0.275 114 V C 0.315 176.449 176.094 0.066 0.000 1.047 114 V CA -0.453 61.883 62.300 0.060 0.000 0.955 114 V CB 1.247 33.063 31.823 -0.011 0.000 0.988 114 V HN 0.885 nan 8.190 nan 0.000 0.471 115 S N 5.207 120.985 115.700 0.131 0.000 2.647 115 S HA 0.600 5.070 4.470 -0.001 0.000 0.300 115 S C -0.590 173.979 174.600 -0.052 0.000 1.129 115 S CA -0.363 57.876 58.200 0.066 0.000 1.029 115 S CB 1.587 64.982 63.200 0.324 0.000 1.007 115 S HN 0.623 nan 8.310 nan 0.000 0.484 116 I N 3.092 123.471 120.570 -0.318 0.000 2.428 116 I HA 0.644 4.814 4.170 -0.001 0.000 0.296 116 I C -1.672 174.071 176.117 -0.623 0.000 0.985 116 I CA -0.507 60.656 61.300 -0.230 0.000 1.260 116 I CB 0.405 38.391 38.000 -0.024 0.000 1.389 116 I HN 0.523 nan 8.210 nan 0.000 0.484 117 F N 7.347 127.247 119.950 -0.084 0.000 2.579 117 F HA 0.508 5.034 4.527 -0.001 0.000 0.325 117 F C -2.335 173.255 175.800 -0.350 0.000 1.162 117 F CA -1.936 55.941 58.000 -0.205 0.000 0.946 117 F CB 1.359 40.259 39.000 -0.166 0.000 1.211 117 F HN 0.308 nan 8.300 nan 0.000 0.447 118 P HA 0.235 nan 4.420 nan 0.000 0.275 118 P C -2.582 174.523 177.300 -0.325 0.000 1.228 118 P CA -1.444 61.221 63.100 -0.726 0.000 0.786 118 P CB 0.127 31.255 31.700 -0.953 0.000 0.927 119 P HA -0.028 nan 4.420 nan 0.000 0.260 119 P C 0.068 177.240 177.300 -0.214 0.000 1.172 119 P CA 0.461 63.352 63.100 -0.347 0.000 0.760 119 P CB -0.091 31.225 31.700 -0.639 0.000 0.773 120 S N 1.655 117.267 115.700 -0.146 0.000 2.573 120 S HA 0.029 4.499 4.470 -0.001 0.000 0.277 120 S C 1.460 176.017 174.600 -0.071 0.000 1.346 120 S CA 0.089 58.237 58.200 -0.086 0.000 1.034 120 S CB 0.350 63.510 63.200 -0.067 0.000 0.879 120 S HN 0.481 nan 8.310 nan 0.000 0.528 121 S N 1.395 117.073 115.700 -0.037 0.000 2.419 121 S HA -0.181 4.289 4.470 -0.001 0.000 0.235 121 S C 1.317 175.905 174.600 -0.021 0.000 1.019 121 S CA 1.226 59.416 58.200 -0.017 0.000 0.982 121 S CB -0.678 62.522 63.200 -0.001 0.000 0.789 121 S HN 0.816 nan 8.310 nan 0.000 0.490 122 E N 1.395 121.578 120.200 -0.028 0.000 2.106 122 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 122 E C 2.227 178.805 176.600 -0.036 0.000 0.984 122 E CA 1.099 57.483 56.400 -0.027 0.000 0.806 122 E CB -0.282 29.402 29.700 -0.027 0.000 0.750 122 E HN 0.670 nan 8.360 nan 0.000 0.458 123 Q N 0.025 119.792 119.800 -0.056 0.000 2.230 123 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 123 Q C 1.942 177.903 176.000 -0.065 0.000 0.963 123 Q CA 0.669 56.431 55.803 -0.069 0.000 0.866 123 Q CB 0.092 28.768 28.738 -0.102 0.000 0.931 123 Q HN 0.316 nan 8.270 nan 0.000 0.452 124 L N -0.126 121.062 121.223 -0.058 0.000 2.156 124 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 124 L C 1.487 178.354 176.870 -0.005 0.000 1.095 124 L CA 1.019 55.843 54.840 -0.028 0.000 0.770 124 L CB -0.038 42.021 42.059 0.000 0.000 0.914 124 L HN 0.101 nan 8.230 nan 0.000 0.439 125 T N -1.655 112.894 114.554 -0.009 0.000 3.473 125 T HA 0.087 4.437 4.350 -0.001 0.000 0.247 125 T C 1.006 175.701 174.700 -0.009 0.000 1.010 125 T CA 0.279 62.377 62.100 -0.003 0.000 0.940 125 T CB -0.059 68.807 68.868 -0.003 0.000 1.068 125 T HN 0.183 nan 8.240 nan 0.000 0.604 126 S N -0.451 115.241 115.700 -0.014 0.000 2.800 126 S HA 0.443 4.913 4.470 -0.001 0.000 0.266 126 S C 1.673 176.263 174.600 -0.015 0.000 1.029 126 S CA -0.111 58.079 58.200 -0.017 0.000 1.302 126 S CB 0.851 64.036 63.200 -0.026 0.000 1.212 126 S HN 0.625 nan 8.310 nan 0.000 0.683 127 G N 1.387 110.181 108.800 -0.011 0.000 2.241 127 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.244 127 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.244 127 G C 0.381 175.273 174.900 -0.013 0.000 0.998 127 G CA -0.110 44.987 45.100 -0.004 0.000 0.621 127 G HN 0.907 nan 8.290 nan 0.000 0.519 128 G N -0.627 108.151 108.800 -0.036 0.000 2.502 128 G HA2 0.773 4.733 3.960 -0.001 0.000 0.305 128 G HA3 0.773 4.733 3.960 -0.001 0.000 0.305 128 G C -0.081 174.755 174.900 -0.107 0.000 1.190 128 G CA 0.129 45.192 45.100 -0.062 0.000 0.933 128 G HN 1.716 nan 8.290 nan 0.000 0.503 129 A N 0.359 123.086 122.820 -0.154 0.000 2.839 129 A HA 0.582 4.901 4.320 -0.001 0.000 0.303 129 A C -0.256 177.145 177.584 -0.306 0.000 1.181 129 A CA -0.438 51.417 52.037 -0.303 0.000 0.808 129 A CB 0.507 19.284 19.000 -0.372 0.000 1.391 129 A HN 0.646 nan 8.150 nan 0.000 0.433 130 S N 1.208 116.747 115.700 -0.268 0.000 2.410 130 S HA 0.423 4.892 4.470 -0.001 0.000 0.304 130 S C 0.206 174.656 174.600 -0.251 0.000 1.095 130 S CA -0.410 57.647 58.200 -0.239 0.000 1.089 130 S CB 1.025 64.119 63.200 -0.177 0.000 0.968 130 S HN 0.575 nan 8.310 nan 0.000 0.480 131 V N 4.802 124.557 119.914 -0.265 0.000 2.432 131 V HA 0.256 4.376 4.120 -0.001 0.000 0.271 131 V C 0.251 176.337 176.094 -0.014 0.000 1.046 131 V CA -0.503 61.723 62.300 -0.125 0.000 0.945 131 V CB 0.768 32.571 31.823 -0.033 0.000 0.992 131 V HN 0.613 nan 8.190 nan 0.000 0.471 132 V N 4.139 124.076 119.914 0.039 0.000 2.532 132 V HA 0.477 4.597 4.120 -0.001 0.000 0.295 132 V C -0.048 176.095 176.094 0.083 0.000 1.041 132 V CA -0.463 61.808 62.300 -0.049 0.000 0.926 132 V CB 1.771 33.380 31.823 -0.356 0.000 0.992 132 V HN 0.994 nan 8.190 nan 0.000 0.457 133 c N 5.875 124.462 118.600 -0.023 0.000 2.571 133 c HA 0.629 5.199 4.570 -0.001 0.000 0.343 133 c C -0.855 173.184 174.090 -0.084 0.000 1.082 133 c CA -0.770 55.555 56.329 -0.006 0.000 1.339 133 c CB -0.523 41.968 42.510 -0.032 0.000 1.893 133 c HN 0.663 nan 8.230 nan 0.000 0.445 134 F N 5.808 125.891 119.950 0.222 0.000 2.404 134 F HA 0.594 5.121 4.527 -0.000 0.000 0.345 134 F C 0.378 176.250 175.800 0.120 0.000 1.110 134 F CA -0.712 57.377 58.000 0.149 0.000 1.130 134 F CB 0.914 40.012 39.000 0.164 0.000 1.129 134 F HN 0.337 nan 8.300 nan 0.000 0.500 135 L N 4.040 125.455 121.223 0.320 0.000 2.295 135 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 135 L C -0.759 176.351 176.870 0.401 0.000 1.018 135 L CA -0.444 54.561 54.840 0.275 0.000 0.841 135 L CB 0.760 42.910 42.059 0.151 0.000 1.218 135 L HN 0.582 nan 8.230 nan 0.000 0.424 136 N N 3.158 122.035 118.700 0.295 0.000 2.399 136 N HA 0.368 5.108 4.740 -0.001 0.000 0.295 136 N C -0.630 174.982 175.510 0.169 0.000 1.048 136 N CA -0.814 52.349 53.050 0.189 0.000 0.886 136 N CB 0.941 39.483 38.487 0.091 0.000 1.185 136 N HN 0.512 nan 8.380 nan 0.000 0.487 137 N N 1.485 120.204 118.700 0.032 0.000 2.699 137 N HA -0.178 4.561 4.740 -0.001 0.000 0.257 137 N C -1.563 174.004 175.510 0.094 0.000 1.077 137 N CA 0.843 53.892 53.050 -0.000 0.000 0.702 137 N CB -1.116 37.385 38.487 0.024 0.000 0.886 137 N HN 0.434 nan 8.380 nan 0.000 0.549 138 F N -0.879 119.126 119.950 0.093 0.000 2.546 138 F HA 0.793 5.320 4.527 -0.001 0.000 0.320 138 F C -0.600 175.368 175.800 0.279 0.000 1.076 138 F CA -1.322 56.702 58.000 0.041 0.000 0.928 138 F CB 1.332 40.175 39.000 -0.262 0.000 1.189 138 F HN 0.059 nan 8.300 nan 0.000 0.465 139 Y N 2.673 123.211 120.300 0.396 0.000 2.470 139 Y HA 0.622 5.172 4.550 -0.001 0.000 0.341 139 Y C -2.962 173.237 175.900 0.498 0.000 1.021 139 Y CA -2.435 55.926 58.100 0.434 0.000 1.025 139 Y CB 2.718 41.334 38.460 0.260 0.000 1.266 139 Y HN 0.462 nan 8.280 nan 0.000 0.448 140 P HA 0.170 nan 4.420 nan 0.000 0.277 140 P C -0.387 176.926 177.300 0.021 0.000 1.276 140 P CA -0.234 62.417 63.100 -0.747 0.000 0.788 140 P CB 0.715 32.022 31.700 -0.655 0.000 1.114 141 K N -0.677 119.578 120.400 -0.242 0.000 2.439 141 K HA -0.009 4.311 4.320 -0.001 0.000 0.197 141 K C -0.368 176.282 176.600 0.082 0.000 1.041 141 K CA 0.777 56.954 56.287 -0.184 0.000 0.970 141 K CB -0.511 31.282 32.500 -1.177 0.000 0.773 141 K HN 0.221 nan 8.250 nan 0.000 0.479 142 D N 1.893 122.274 120.400 -0.031 0.000 2.389 142 D HA 0.118 4.758 4.640 -0.001 0.000 0.263 142 D C -0.454 175.887 176.300 0.070 0.000 1.255 142 D CA 0.568 54.548 54.000 -0.035 0.000 0.914 142 D CB 0.658 41.391 40.800 -0.112 0.000 1.116 142 D HN 0.282 nan 8.370 nan 0.000 0.502 143 I N 1.976 122.611 120.570 0.108 0.000 2.894 143 I HA 0.217 4.387 4.170 -0.001 0.000 0.302 143 I C -1.221 174.956 176.117 0.099 0.000 1.188 143 I CA -0.769 60.565 61.300 0.057 0.000 1.014 143 I CB 2.085 39.964 38.000 -0.202 0.000 1.242 143 I HN 0.067 nan 8.210 nan 0.000 0.430 144 N N 5.300 124.019 118.700 0.032 0.000 2.576 144 N HA 0.284 5.024 4.740 -0.001 0.000 0.269 144 N C -1.269 174.242 175.510 0.002 0.000 1.058 144 N CA -0.232 52.845 53.050 0.045 0.000 0.860 144 N CB 2.586 41.087 38.487 0.023 0.000 1.249 144 N HN 0.208 nan 8.380 nan 0.000 0.525 145 V N 2.144 122.067 119.914 0.016 0.000 2.686 145 V HA 0.377 4.496 4.120 -0.001 0.000 0.295 145 V C -0.199 175.875 176.094 -0.034 0.000 1.057 145 V CA -0.038 62.229 62.300 -0.056 0.000 1.012 145 V CB 1.366 33.150 31.823 -0.064 0.000 1.006 145 V HN 0.510 nan 8.190 nan 0.000 0.477 146 K N 4.825 125.141 120.400 -0.139 0.000 2.535 146 K HA 0.374 4.693 4.320 -0.001 0.000 0.250 146 K C -2.059 174.442 176.600 -0.164 0.000 0.948 146 K CA -0.568 55.681 56.287 -0.064 0.000 0.796 146 K CB 1.407 33.879 32.500 -0.047 0.000 1.216 146 K HN 0.697 nan 8.250 nan 0.000 0.432 147 W N 3.627 124.928 121.300 0.001 0.000 2.429 147 W HA 0.410 5.070 4.660 -0.001 0.000 0.314 147 W C -0.257 176.250 176.519 -0.020 0.000 1.062 147 W CA -0.544 56.804 57.345 0.006 0.000 1.211 147 W CB 1.485 30.958 29.460 0.022 0.000 1.305 147 W HN 0.194 nan 8.180 nan 0.000 0.476 148 K N 4.835 125.340 120.400 0.174 0.000 2.507 148 K HA 0.437 4.756 4.320 -0.001 0.000 0.253 148 K C -0.787 175.797 176.600 -0.026 0.000 0.969 148 K CA -0.634 55.681 56.287 0.046 0.000 0.908 148 K CB 1.377 33.866 32.500 -0.018 0.000 1.127 148 K HN 0.370 nan 8.250 nan 0.000 0.437 149 I N 3.442 123.935 120.570 -0.127 0.000 2.312 149 I HA 0.046 4.216 4.170 -0.001 0.000 0.291 149 I C -0.276 175.630 176.117 -0.353 0.000 1.031 149 I CA -0.255 60.797 61.300 -0.414 0.000 1.293 149 I CB 0.828 38.489 38.000 -0.564 0.000 1.403 149 I HN 0.639 nan 8.210 nan 0.000 0.484 150 D N 5.688 125.878 120.400 -0.350 0.000 2.708 150 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 150 D C 1.179 177.405 176.300 -0.122 0.000 1.146 150 D CA 1.519 55.403 54.000 -0.192 0.000 0.662 150 D CB -1.069 39.672 40.800 -0.098 0.000 1.059 150 D HN 1.106 nan 8.370 nan 0.000 0.428 151 G N -1.149 107.581 108.800 -0.117 0.000 2.347 151 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.247 151 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.247 151 G C 0.522 175.386 174.900 -0.060 0.000 1.037 151 G CA 0.677 45.733 45.100 -0.075 0.000 0.622 151 G HN 0.815 nan 8.290 nan 0.000 0.521 152 S N 0.940 116.598 115.700 -0.070 0.000 2.548 152 S HA 0.451 4.921 4.470 -0.001 0.000 0.277 152 S C 0.329 174.904 174.600 -0.043 0.000 1.315 152 S CA -0.013 58.156 58.200 -0.051 0.000 1.050 152 S CB 1.044 64.213 63.200 -0.051 0.000 0.918 152 S HN 0.468 nan 8.310 nan 0.000 0.497 153 E N 2.161 122.352 120.200 -0.014 0.000 2.360 153 E HA 0.164 4.514 4.350 -0.001 0.000 0.269 153 E C -0.254 176.359 176.600 0.021 0.000 1.022 153 E CA -0.284 56.125 56.400 0.016 0.000 0.887 153 E CB 0.508 30.221 29.700 0.021 0.000 0.990 153 E HN 0.341 nan 8.360 nan 0.000 0.426 154 R N 2.447 122.986 120.500 0.065 0.000 2.562 154 R HA 0.198 4.538 4.340 -0.001 0.000 0.298 154 R C -0.182 176.169 176.300 0.086 0.000 0.961 154 R CA -0.033 56.098 56.100 0.053 0.000 0.881 154 R CB 1.129 31.448 30.300 0.030 0.000 1.159 154 R HN 0.634 nan 8.270 nan 0.000 0.450 155 Q N 1.295 121.121 119.800 0.043 0.000 2.143 155 Q HA 0.236 4.576 4.340 -0.001 0.000 0.242 155 Q C -0.652 175.355 176.000 0.013 0.000 0.790 155 Q CA -0.163 55.669 55.803 0.049 0.000 0.954 155 Q CB 0.868 29.636 28.738 0.051 0.000 1.155 155 Q HN 0.578 nan 8.270 nan 0.000 0.474 156 N N 0.150 118.845 118.700 -0.008 0.000 2.472 156 N HA 0.382 5.122 4.740 -0.001 0.000 0.277 156 N C 0.598 176.075 175.510 -0.055 0.000 1.081 156 N CA 0.776 53.813 53.050 -0.020 0.000 0.973 156 N CB 1.188 39.667 38.487 -0.013 0.000 1.105 156 N HN 0.219 nan 8.380 nan 0.000 0.470 157 G N -0.066 108.702 108.800 -0.054 0.000 2.179 157 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 157 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 157 G C -0.031 174.793 174.900 -0.126 0.000 0.977 157 G CA 0.029 45.080 45.100 -0.081 0.000 0.641 157 G HN 0.482 nan 8.290 nan 0.000 0.533 158 V N 1.423 121.262 119.914 -0.125 0.000 2.614 158 V HA 0.552 4.671 4.120 -0.001 0.000 0.291 158 V C 0.767 176.823 176.094 -0.062 0.000 1.049 158 V CA 0.149 62.359 62.300 -0.149 0.000 1.038 158 V CB 1.506 33.280 31.823 -0.082 0.000 0.980 158 V HN 0.322 nan 8.190 nan 0.000 0.481 159 L N 5.244 126.427 121.223 -0.067 0.000 2.381 159 L HA 0.564 4.904 4.340 -0.001 0.000 0.274 159 L C -0.407 176.434 176.870 -0.047 0.000 0.988 159 L CA -0.519 54.301 54.840 -0.034 0.000 0.824 159 L CB 1.917 43.953 42.059 -0.040 0.000 1.263 159 L HN 0.570 nan 8.230 nan 0.000 0.410 160 N N 1.317 119.973 118.700 -0.073 0.000 2.417 160 N HA 0.549 5.289 4.740 -0.001 0.000 0.300 160 N C -1.066 174.249 175.510 -0.326 0.000 1.102 160 N CA -0.401 52.477 53.050 -0.286 0.000 0.886 160 N CB 2.267 40.485 38.487 -0.448 0.000 1.203 160 N HN 0.383 nan 8.380 nan 0.000 0.496 161 S N 0.865 116.270 115.700 -0.491 0.000 2.649 161 S HA 0.442 4.912 4.470 -0.001 0.000 0.274 161 S C -1.629 172.857 174.600 -0.191 0.000 1.176 161 S CA -0.725 57.367 58.200 -0.179 0.000 0.988 161 S CB 0.467 63.658 63.200 -0.015 0.000 1.071 161 S HN 0.371 nan 8.310 nan 0.000 0.478 162 W N 3.257 124.636 121.300 0.132 0.000 2.570 162 W HA 0.372 5.031 4.660 -0.001 0.000 0.337 162 W C 0.832 177.425 176.519 0.123 0.000 1.067 162 W CA -0.807 56.629 57.345 0.152 0.000 1.229 162 W CB 1.539 31.092 29.460 0.154 0.000 1.355 162 W HN 0.694 nan 8.180 nan 0.000 0.555 163 T N -1.427 113.320 114.554 0.323 0.000 2.788 163 T HA 0.158 4.508 4.350 -0.001 0.000 0.280 163 T C 0.136 174.982 174.700 0.243 0.000 0.984 163 T CA -0.637 61.584 62.100 0.202 0.000 0.972 163 T CB 1.376 70.298 68.868 0.091 0.000 1.039 163 T HN 0.200 nan 8.240 nan 0.000 0.530 164 D N 0.193 120.672 120.400 0.131 0.000 2.398 164 D HA 0.093 4.733 4.640 -0.001 0.000 0.247 164 D C 0.275 176.528 176.300 -0.079 0.000 1.227 164 D CA -0.193 53.866 54.000 0.098 0.000 0.980 164 D CB 0.634 41.454 40.800 0.034 0.000 1.106 164 D HN 0.578 nan 8.370 nan 0.000 0.493 165 Q N 1.031 120.680 119.800 -0.252 0.000 2.311 165 Q HA -0.037 4.303 4.340 -0.001 0.000 0.272 165 Q C -0.213 175.596 176.000 -0.318 0.000 1.012 165 Q CA -0.055 55.370 55.803 -0.630 0.000 0.891 165 Q CB 0.674 29.081 28.738 -0.551 0.000 1.201 165 Q HN 0.327 nan 8.270 nan 0.000 0.391 166 D N 1.645 121.857 120.400 -0.314 0.000 2.443 166 D HA -0.025 4.615 4.640 -0.001 0.000 0.239 166 D C 0.035 176.249 176.300 -0.143 0.000 1.136 166 D CA 0.235 54.125 54.000 -0.184 0.000 0.879 166 D CB 1.160 41.861 40.800 -0.164 0.000 1.195 166 D HN 0.564 nan 8.370 nan 0.000 0.443 167 S N 2.616 118.258 115.700 -0.097 0.000 2.481 167 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 167 S C 1.221 175.791 174.600 -0.051 0.000 0.996 167 S CA 0.796 58.956 58.200 -0.067 0.000 0.942 167 S CB 0.334 63.504 63.200 -0.050 0.000 0.768 167 S HN 0.442 nan 8.310 nan 0.000 0.520 168 K N 0.414 120.779 120.400 -0.058 0.000 2.504 168 K HA 0.125 4.445 4.320 -0.001 0.000 0.203 168 K C 0.924 177.491 176.600 -0.056 0.000 1.350 168 K CA 0.826 57.087 56.287 -0.043 0.000 0.953 168 K CB 0.328 32.810 32.500 -0.029 0.000 1.243 168 K HN 0.311 nan 8.250 nan 0.000 0.534 169 D N -1.382 118.973 120.400 -0.075 0.000 2.423 169 D HA 0.108 4.748 4.640 -0.001 0.000 0.208 169 D C -0.196 176.032 176.300 -0.121 0.000 1.068 169 D CA 0.116 54.067 54.000 -0.080 0.000 0.860 169 D CB 0.460 41.222 40.800 -0.063 0.000 0.992 169 D HN -0.124 nan 8.370 nan 0.000 0.504 170 S N -0.810 114.796 115.700 -0.156 0.000 3.672 170 S HA -0.163 4.307 4.470 -0.001 0.000 0.319 170 S C 0.236 174.686 174.600 -0.251 0.000 1.151 170 S CA 0.921 58.987 58.200 -0.224 0.000 0.911 170 S CB -2.708 60.353 63.200 -0.231 0.000 0.939 170 S HN 0.846 nan 8.310 nan 0.000 0.524 171 T N -1.064 113.362 114.554 -0.213 0.000 2.888 171 T HA 0.759 5.108 4.350 -0.001 0.000 0.284 171 T C -0.265 174.250 174.700 -0.309 0.000 1.017 171 T CA -0.719 61.300 62.100 -0.136 0.000 1.022 171 T CB 1.189 70.025 68.868 -0.054 0.000 1.013 171 T HN 0.146 nan 8.240 nan 0.000 0.465 172 Y N 0.462 120.609 120.300 -0.254 0.000 2.392 172 Y HA 0.657 5.207 4.550 -0.000 0.000 0.323 172 Y C 0.942 176.380 175.900 -0.771 0.000 1.291 172 Y CA -0.616 57.238 58.100 -0.411 0.000 1.345 172 Y CB 1.739 39.985 38.460 -0.358 0.000 1.320 172 Y HN 0.773 nan 8.280 nan 0.000 0.518 173 S N 1.579 117.118 115.700 -0.267 0.000 2.541 173 S HA 0.607 5.077 4.470 -0.001 0.000 0.271 173 S C -1.284 173.427 174.600 0.184 0.000 1.133 173 S CA -0.897 57.233 58.200 -0.117 0.000 0.876 173 S CB 1.840 65.022 63.200 -0.029 0.000 1.105 173 S HN 0.591 nan 8.310 nan 0.000 0.470 174 M N 2.455 122.264 119.600 0.347 0.000 2.572 174 M HA 0.578 5.057 4.480 -0.001 0.000 0.299 174 M C -1.426 174.960 176.300 0.144 0.000 1.205 174 M CA -0.499 54.885 55.300 0.141 0.000 0.876 174 M CB 2.149 34.783 32.600 0.057 0.000 1.728 174 M HN 0.790 nan 8.290 nan 0.000 0.458 175 S N 1.430 117.142 115.700 0.020 0.000 2.532 175 S HA 0.635 5.104 4.470 -0.001 0.000 0.299 175 S C -1.043 173.531 174.600 -0.043 0.000 1.105 175 S CA -0.650 57.610 58.200 0.100 0.000 1.018 175 S CB 1.883 65.218 63.200 0.226 0.000 1.021 175 S HN 0.612 nan 8.310 nan 0.000 0.483 176 S N 1.836 117.551 115.700 0.025 0.000 2.454 176 S HA 0.724 5.194 4.470 -0.001 0.000 0.306 176 S C -0.894 173.831 174.600 0.208 0.000 1.100 176 S CA -0.459 57.832 58.200 0.151 0.000 1.087 176 S CB 0.909 64.308 63.200 0.331 0.000 1.019 176 S HN 0.819 nan 8.310 nan 0.000 0.480 177 T N 5.039 119.623 114.554 0.050 0.000 2.934 177 T HA 0.294 4.644 4.350 -0.001 0.000 0.328 177 T C -0.702 173.811 174.700 -0.313 0.000 1.068 177 T CA -0.454 61.583 62.100 -0.104 0.000 1.018 177 T CB 0.670 69.475 68.868 -0.105 0.000 1.009 177 T HN 0.472 nan 8.240 nan 0.000 0.471 178 L N 4.237 125.058 121.223 -0.670 0.000 2.325 178 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 178 L C -0.095 176.515 176.870 -0.434 0.000 1.089 178 L CA 0.498 54.856 54.840 -0.802 0.000 0.836 178 L CB 0.044 41.223 42.059 -1.466 0.000 1.184 178 L HN 0.529 nan 8.230 nan 0.000 0.444 179 T N 6.693 121.076 114.554 -0.285 0.000 2.767 179 T HA 0.653 5.002 4.350 -0.001 0.000 0.284 179 T C -0.064 174.558 174.700 -0.131 0.000 0.973 179 T CA -0.327 61.660 62.100 -0.188 0.000 0.996 179 T CB 0.842 69.627 68.868 -0.138 0.000 0.927 179 T HN 0.468 nan 8.240 nan 0.000 0.456 180 L N 1.586 122.750 121.223 -0.097 0.000 2.301 180 L HA 0.648 4.987 4.340 -0.001 0.000 0.249 180 L C 0.761 177.627 176.870 -0.007 0.000 1.069 180 L CA -1.381 53.447 54.840 -0.020 0.000 0.865 180 L CB 1.994 44.090 42.059 0.060 0.000 1.467 180 L HN 0.632 nan 8.230 nan 0.000 0.419 181 T N -3.445 111.132 114.554 0.038 0.000 2.847 181 T HA 0.184 4.533 4.350 -0.001 0.000 0.279 181 T C 0.735 175.486 174.700 0.085 0.000 0.984 181 T CA -0.598 61.527 62.100 0.041 0.000 0.988 181 T CB 1.540 70.433 68.868 0.042 0.000 1.040 181 T HN 0.656 nan 8.240 nan 0.000 0.528 182 K N 0.124 120.567 120.400 0.072 0.000 2.057 182 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 182 K C 1.403 178.096 176.600 0.155 0.000 1.049 182 K CA 1.775 58.129 56.287 0.113 0.000 0.931 182 K CB -0.283 32.258 32.500 0.069 0.000 0.714 182 K HN 0.592 nan 8.250 nan 0.000 0.440 183 D N 0.450 120.912 120.400 0.103 0.000 2.117 183 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 183 D C 1.854 178.216 176.300 0.104 0.000 0.982 183 D CA 1.097 55.147 54.000 0.082 0.000 0.828 183 D CB -0.192 40.638 40.800 0.050 0.000 0.967 183 D HN 0.325 nan 8.370 nan 0.000 0.464 184 E N 0.087 120.367 120.200 0.134 0.000 2.110 184 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 184 E C 2.055 178.843 176.600 0.314 0.000 0.988 184 E CA 0.897 57.408 56.400 0.186 0.000 0.804 184 E CB -0.426 29.369 29.700 0.158 0.000 0.745 184 E HN 0.396 nan 8.360 nan 0.000 0.458 185 Y N 0.989 121.395 120.300 0.177 0.000 2.220 185 Y HA -0.002 4.547 4.550 -0.001 0.000 0.291 185 Y C 1.762 177.826 175.900 0.274 0.000 1.129 185 Y CA 1.964 60.208 58.100 0.239 0.000 1.161 185 Y CB -0.062 38.445 38.460 0.079 0.000 0.997 185 Y HN 0.078 nan 8.280 nan 0.000 0.522 186 E N 0.278 120.501 120.200 0.039 0.000 2.274 186 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 186 E C 1.476 178.023 176.600 -0.090 0.000 0.996 186 E CA 0.748 57.097 56.400 -0.085 0.000 0.840 186 E CB -0.112 29.607 29.700 0.031 0.000 0.772 186 E HN 0.571 nan 8.360 nan 0.000 0.491 187 R N 0.563 121.014 120.500 -0.082 0.000 2.404 187 R HA 0.088 4.427 4.340 -0.001 0.000 0.236 187 R C 0.182 176.138 176.300 -0.574 0.000 1.044 187 R CA 0.279 56.230 56.100 -0.249 0.000 1.133 187 R CB -0.087 30.070 30.300 -0.240 0.000 1.142 187 R HN 0.096 nan 8.270 nan 0.000 0.512 188 H N -1.174 117.839 119.070 -0.096 0.000 2.959 188 H HA 0.280 4.835 4.556 -0.001 0.000 0.296 188 H C -0.411 174.814 175.328 -0.171 0.000 1.421 188 H CA -0.939 55.012 56.048 -0.162 0.000 1.206 188 H CB 1.663 31.268 29.762 -0.262 0.000 1.891 188 H HN 0.046 nan 8.280 nan 0.000 0.573 189 N N -0.704 117.943 118.700 -0.090 0.000 2.354 189 N HA -0.059 4.681 4.740 -0.001 0.000 0.253 189 N C -0.245 175.160 175.510 -0.174 0.000 1.096 189 N CA 0.260 53.253 53.050 -0.095 0.000 0.820 189 N CB 1.023 39.467 38.487 -0.072 0.000 1.610 189 N HN 0.280 nan 8.380 nan 0.000 0.501 190 S N 0.361 115.889 115.700 -0.286 0.000 2.438 190 S HA 0.384 4.854 4.470 -0.001 0.000 0.293 190 S C -1.507 172.771 174.600 -0.537 0.000 1.141 190 S CA -0.405 57.606 58.200 -0.316 0.000 1.080 190 S CB -0.007 63.069 63.200 -0.207 0.000 0.978 190 S HN 0.210 nan 8.310 nan 0.000 0.479 191 Y N 2.933 122.982 120.300 -0.418 0.000 2.326 191 Y HA 0.427 4.977 4.550 -0.001 0.000 0.331 191 Y C 0.801 176.623 175.900 -0.130 0.000 0.962 191 Y CA -0.601 57.342 58.100 -0.260 0.000 1.167 191 Y CB 2.002 40.244 38.460 -0.363 0.000 1.148 191 Y HN 0.731 nan 8.280 nan 0.000 0.463 192 T N -0.238 114.365 114.554 0.081 0.000 2.924 192 T HA 0.608 4.958 4.350 -0.001 0.000 0.291 192 T C -1.113 173.483 174.700 -0.173 0.000 1.045 192 T CA -0.797 61.289 62.100 -0.023 0.000 1.015 192 T CB 1.686 70.515 68.868 -0.065 0.000 1.103 192 T HN 0.716 nan 8.240 nan 0.000 0.496 193 c N 2.898 121.305 118.600 -0.322 0.000 2.383 193 c HA 0.553 5.122 4.570 -0.001 0.000 0.330 193 c C -0.547 173.317 174.090 -0.376 0.000 1.168 193 c CA -0.399 55.547 56.329 -0.638 0.000 1.374 193 c CB -0.267 41.804 42.510 -0.731 0.000 2.014 193 c HN 0.982 nan 8.230 nan 0.000 0.439 194 E N 3.740 123.735 120.200 -0.342 0.000 2.134 194 E HA 0.547 4.897 4.350 -0.001 0.000 0.278 194 E C -0.418 176.074 176.600 -0.179 0.000 0.959 194 E CA -0.132 56.149 56.400 -0.199 0.000 0.783 194 E CB 1.819 31.439 29.700 -0.134 0.000 1.095 194 E HN 0.790 nan 8.360 nan 0.000 0.399 195 A N 3.190 125.927 122.820 -0.138 0.000 2.285 195 A HA 0.407 4.726 4.320 -0.001 0.000 0.310 195 A C -0.257 177.283 177.584 -0.073 0.000 1.266 195 A CA -0.645 51.319 52.037 -0.121 0.000 0.832 195 A CB 0.725 19.642 19.000 -0.138 0.000 1.163 195 A HN 0.440 nan 8.150 nan 0.000 0.499 196 T N 3.282 117.804 114.554 -0.053 0.000 2.767 196 T HA 0.520 4.869 4.350 -0.001 0.000 0.284 196 T C -0.459 174.250 174.700 0.014 0.000 0.973 196 T CA -0.051 62.036 62.100 -0.021 0.000 0.996 196 T CB 0.380 69.232 68.868 -0.026 0.000 0.927 196 T HN 0.716 nan 8.240 nan 0.000 0.456 197 H N 1.768 120.783 119.070 -0.092 0.000 2.961 197 H HA 0.292 4.847 4.556 -0.001 0.000 0.371 197 H C 0.876 176.175 175.328 -0.049 0.000 1.190 197 H CA -0.719 55.271 56.048 -0.097 0.000 1.138 197 H CB 1.913 31.592 29.762 -0.138 0.000 1.816 197 H HN 0.622 nan 8.280 nan 0.000 0.551 198 K N 1.055 121.058 120.400 -0.662 0.000 2.127 198 K HA -0.224 4.096 4.320 -0.001 0.000 0.212 198 K C 1.385 177.902 176.600 -0.139 0.000 1.050 198 K CA 2.788 58.840 56.287 -0.392 0.000 0.929 198 K CB -0.258 31.959 32.500 -0.472 0.000 0.715 198 K HN 0.708 nan 8.250 nan 0.000 0.457 199 T N -2.051 112.516 114.554 0.022 0.000 2.929 199 T HA -0.064 4.286 4.350 -0.001 0.000 0.271 199 T C 1.098 175.850 174.700 0.086 0.000 1.085 199 T CA 0.952 63.140 62.100 0.146 0.000 1.125 199 T CB -0.020 69.023 68.868 0.292 0.000 0.874 199 T HN 0.124 nan 8.240 nan 0.000 0.494 200 S N 0.069 115.809 115.700 0.065 0.000 2.547 200 S HA 0.479 4.949 4.470 -0.001 0.000 0.281 200 S C 1.097 175.702 174.600 0.009 0.000 1.118 200 S CA -0.227 57.995 58.200 0.036 0.000 0.947 200 S CB 1.832 65.056 63.200 0.041 0.000 1.053 200 S HN 0.430 nan 8.310 nan 0.000 0.482 201 T N 1.137 115.693 114.554 0.003 0.000 2.770 201 T HA 0.019 4.369 4.350 -0.001 0.000 0.263 201 T C 0.963 175.658 174.700 -0.008 0.000 1.039 201 T CA 1.014 63.110 62.100 -0.007 0.000 1.142 201 T CB -0.697 68.167 68.868 -0.006 0.000 0.868 201 T HN 0.761 nan 8.240 nan 0.000 0.435 202 S N 3.464 119.161 115.700 -0.004 0.000 2.439 202 S HA 0.457 4.926 4.470 -0.001 0.000 0.282 202 S C -2.704 171.890 174.600 -0.010 0.000 1.170 202 S CA -1.680 56.515 58.200 -0.009 0.000 1.054 202 S CB 0.492 63.688 63.200 -0.007 0.000 0.956 202 S HN 0.249 nan 8.310 nan 0.000 0.490 203 P HA 0.069 nan 4.420 nan 0.000 0.264 203 P C -0.353 176.929 177.300 -0.030 0.000 1.183 203 P CA -0.020 63.064 63.100 -0.027 0.000 0.763 203 P CB 0.273 31.950 31.700 -0.038 0.000 0.807 204 I N 3.175 123.725 120.570 -0.033 0.000 2.452 204 I HA 0.068 4.237 4.170 -0.001 0.000 0.287 204 I C 0.839 176.920 176.117 -0.061 0.000 1.079 204 I CA -0.390 60.888 61.300 -0.037 0.000 1.387 204 I CB 0.559 38.541 38.000 -0.030 0.000 1.404 204 I HN 0.139 nan 8.210 nan 0.000 0.522 205 V N 4.270 124.151 119.914 -0.056 0.000 2.555 205 V HA 0.644 4.763 4.120 -0.001 0.000 0.302 205 V C -0.431 175.625 176.094 -0.062 0.000 1.038 205 V CA -0.743 61.513 62.300 -0.073 0.000 0.887 205 V CB 1.818 33.602 31.823 -0.065 0.000 0.991 205 V HN 0.549 nan 8.190 nan 0.000 0.434 206 K N 3.012 123.364 120.400 -0.080 0.000 2.427 206 K HA 0.760 5.080 4.320 -0.001 0.000 0.252 206 K C -0.749 175.832 176.600 -0.033 0.000 0.931 206 K CA -0.185 56.070 56.287 -0.053 0.000 0.793 206 K CB 2.347 34.811 32.500 -0.059 0.000 1.211 206 K HN 1.161 nan 8.250 nan 0.000 0.426 207 S N 1.314 117.026 115.700 0.019 0.000 2.579 207 S HA 0.795 5.265 4.470 -0.001 0.000 0.272 207 S C -0.840 173.862 174.600 0.170 0.000 1.141 207 S CA -0.961 57.280 58.200 0.068 0.000 0.843 207 S CB 1.325 64.521 63.200 -0.005 0.000 1.122 207 S HN 0.491 nan 8.310 nan 0.000 0.468 208 F N -0.441 119.555 119.950 0.076 0.000 2.599 208 F HA 0.785 5.312 4.527 -0.001 0.000 0.311 208 F C -1.289 174.589 175.800 0.131 0.000 1.076 208 F CA -0.955 57.093 58.000 0.081 0.000 0.937 208 F CB 1.478 40.521 39.000 0.072 0.000 1.282 208 F HN 0.523 nan 8.300 nan 0.000 0.460 209 N N 2.578 121.346 118.700 0.114 0.000 2.342 209 N HA 0.346 5.085 4.740 -0.001 0.000 0.293 209 N C 0.291 175.927 175.510 0.210 0.000 1.026 209 N CA -0.708 52.353 53.050 0.018 0.000 0.857 209 N CB 2.444 40.939 38.487 0.014 0.000 1.256 209 N HN 0.738 nan 8.380 nan 0.000 0.484 210 R N 0.829 121.431 120.500 0.170 0.000 2.091 210 R HA -0.055 4.285 4.340 -0.001 0.000 0.238 210 R C 1.054 177.443 176.300 0.149 0.000 1.136 210 R CA 1.383 57.625 56.100 0.238 0.000 0.959 210 R CB -0.033 30.336 30.300 0.116 0.000 0.856 210 R HN 0.618 nan 8.270 nan 0.000 0.437 211 A N 0.000 122.871 122.820 0.084 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.073 52.037 0.059 0.000 0.836 211 A CB 0.000 19.017 19.000 0.028 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486