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 1nlb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGRGSGTD FTLTISSVQA EDQAVYYcKQ AYIPPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.034 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 1.316 121.910 120.570 0.041 0.000 2.471 2 I HA 0.187 4.357 4.170 0.000 0.000 0.286 2 I C 0.165 176.310 176.117 0.046 0.000 1.079 2 I CA -0.500 60.832 61.300 0.054 0.000 1.398 2 I CB 0.752 38.798 38.000 0.076 0.000 1.403 2 I HN 0.030 nan 8.210 nan 0.000 0.530 3 V N 7.711 127.655 119.914 0.051 0.000 2.432 3 V HA 0.280 4.400 4.120 0.000 0.000 0.275 3 V C 0.367 176.496 176.094 0.057 0.000 1.043 3 V CA -0.522 61.809 62.300 0.052 0.000 0.925 3 V CB 1.317 33.170 31.823 0.051 0.000 0.985 3 V HN 0.557 nan 8.190 nan 0.000 0.466 4 M N 3.795 123.430 119.600 0.057 0.000 2.088 4 M HA 0.399 4.879 4.480 0.000 0.000 0.346 4 M C -0.139 176.207 176.300 0.076 0.000 1.111 4 M CA -0.082 55.252 55.300 0.056 0.000 1.017 4 M CB 1.032 33.650 32.600 0.029 0.000 1.568 4 M HN 0.513 nan 8.290 nan 0.000 0.445 5 S N 3.758 119.507 115.700 0.083 0.000 2.461 5 S HA 0.446 4.916 4.470 0.000 0.000 0.322 5 S C -0.129 174.535 174.600 0.107 0.000 1.063 5 S CA -0.677 57.577 58.200 0.089 0.000 1.120 5 S CB 1.003 64.250 63.200 0.079 0.000 0.968 5 S HN 0.532 nan 8.310 nan 0.000 0.467 6 Q N 2.025 121.894 119.800 0.115 0.000 2.245 6 Q HA 0.656 4.996 4.340 0.000 0.000 0.256 6 Q C -0.512 175.564 176.000 0.126 0.000 0.942 6 Q CA -0.569 55.321 55.803 0.144 0.000 0.896 6 Q CB 1.650 30.484 28.738 0.159 0.000 1.272 6 Q HN 0.766 nan 8.270 nan 0.000 0.442 7 S N 1.258 117.042 115.700 0.139 0.000 2.533 7 S HA 0.656 5.126 4.470 0.000 0.000 0.271 7 S C -2.877 171.784 174.600 0.100 0.000 1.143 7 S CA -1.333 56.929 58.200 0.102 0.000 0.891 7 S CB 2.097 65.346 63.200 0.082 0.000 1.105 7 S HN 0.347 nan 8.310 nan 0.000 0.468 8 P HA 0.290 nan 4.420 nan 0.000 0.278 8 P C 0.948 178.287 177.300 0.066 0.000 1.266 8 P CA -0.545 62.591 63.100 0.060 0.000 0.807 8 P CB 0.952 32.679 31.700 0.044 0.000 1.094 9 S N -0.609 115.124 115.700 0.055 0.000 2.423 9 S HA -0.015 4.455 4.470 0.000 0.000 0.231 9 S C 0.867 175.495 174.600 0.047 0.000 1.014 9 S CA 0.685 58.915 58.200 0.050 0.000 0.965 9 S CB -0.839 62.386 63.200 0.042 0.000 0.785 9 S HN 0.732 nan 8.310 nan 0.000 0.495 10 S N -0.237 115.492 115.700 0.048 0.000 2.537 10 S HA 0.736 5.206 4.470 0.000 0.000 0.270 10 S C -1.281 173.349 174.600 0.050 0.000 1.142 10 S CA -1.092 57.139 58.200 0.053 0.000 0.870 10 S CB 1.334 64.562 63.200 0.047 0.000 1.112 10 S HN 0.263 nan 8.310 nan 0.000 0.466 11 L N 1.509 122.766 121.223 0.056 0.000 2.381 11 L HA 0.912 5.252 4.340 0.000 0.000 0.268 11 L C -0.428 176.475 176.870 0.055 0.000 0.997 11 L CA -0.882 53.983 54.840 0.042 0.000 0.818 11 L CB 2.258 44.329 42.059 0.020 0.000 1.310 11 L HN 1.032 nan 8.230 nan 0.000 0.416 12 A N 3.018 125.868 122.820 0.050 0.000 2.357 12 A HA 0.824 5.144 4.320 0.000 0.000 0.295 12 A C -0.924 176.687 177.584 0.045 0.000 1.121 12 A CA -0.527 51.551 52.037 0.069 0.000 0.742 12 A CB 1.427 20.483 19.000 0.094 0.000 1.181 12 A HN 0.545 nan 8.150 nan 0.000 0.454 13 V N -0.394 119.539 119.914 0.032 0.000 3.159 13 V HA 0.855 4.975 4.120 0.000 0.000 0.308 13 V C -0.024 176.068 176.094 -0.004 0.000 1.190 13 V CA -0.746 61.558 62.300 0.007 0.000 1.037 13 V CB 1.457 33.270 31.823 -0.018 0.000 1.060 13 V HN 0.705 nan 8.190 nan 0.000 0.437 14 S N 1.128 116.817 115.700 -0.018 0.000 2.632 14 S HA 0.757 5.227 4.470 0.000 0.000 0.271 14 S C 0.500 175.075 174.600 -0.042 0.000 1.260 14 S CA 0.063 58.242 58.200 -0.035 0.000 1.010 14 S CB 1.369 64.549 63.200 -0.034 0.000 0.965 14 S HN 1.630 nan 8.310 nan 0.000 0.534 15 A N 0.740 123.530 122.820 -0.049 0.000 2.531 15 A HA 0.482 4.803 4.320 0.000 0.000 0.236 15 A C 1.510 179.065 177.584 -0.049 0.000 1.062 15 A CA 0.388 52.396 52.037 -0.049 0.000 0.760 15 A CB -1.090 17.881 19.000 -0.048 0.000 0.995 15 A HN 1.766 nan 8.150 nan 0.000 0.501 16 G N 1.259 110.026 108.800 -0.056 0.000 2.241 16 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 16 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 16 G C 0.098 174.960 174.900 -0.062 0.000 0.998 16 G CA 0.510 45.576 45.100 -0.057 0.000 0.621 16 G HN 0.904 nan 8.290 nan 0.000 0.519 17 E N 0.558 120.722 120.200 -0.061 0.000 2.314 17 E HA 0.490 4.840 4.350 0.000 0.000 0.262 17 E C 0.156 176.707 176.600 -0.082 0.000 1.093 17 E CA -0.574 55.790 56.400 -0.061 0.000 0.908 17 E CB 1.177 30.849 29.700 -0.047 0.000 1.091 17 E HN 0.290 nan 8.360 nan 0.000 0.425 18 K N 1.162 121.513 120.400 -0.082 0.000 2.118 18 K HA 0.399 4.719 4.320 0.000 0.000 0.267 18 K C -1.275 175.263 176.600 -0.103 0.000 0.991 18 K CA -0.470 55.754 56.287 -0.105 0.000 0.916 18 K CB 1.487 33.930 32.500 -0.094 0.000 1.041 18 K HN 0.258 nan 8.250 nan 0.000 0.455 19 V N 2.560 122.392 119.914 -0.136 0.000 2.876 19 V HA 0.515 4.635 4.120 0.000 0.000 0.312 19 V C -1.431 174.571 176.094 -0.154 0.000 1.085 19 V CA -0.299 61.924 62.300 -0.130 0.000 0.945 19 V CB 2.530 34.269 31.823 -0.140 0.000 1.017 19 V HN 0.963 nan 8.190 nan 0.000 0.428 20 T N 7.536 122.018 114.554 -0.119 0.000 2.881 20 T HA 0.613 4.963 4.350 0.000 0.000 0.290 20 T C -0.584 174.064 174.700 -0.087 0.000 1.000 20 T CA -0.443 61.585 62.100 -0.120 0.000 0.978 20 T CB 1.284 70.104 68.868 -0.079 0.000 0.997 20 T HN 0.825 nan 8.240 nan 0.000 0.443 21 M N 0.652 120.188 119.600 -0.107 0.000 2.535 21 M HA 0.836 5.316 4.480 0.000 0.000 0.314 21 M C -0.863 175.506 176.300 0.115 0.000 1.153 21 M CA -0.777 54.523 55.300 -0.001 0.000 0.924 21 M CB 2.147 34.747 32.600 -0.001 0.000 1.710 21 M HN 0.294 nan 8.290 nan 0.000 0.451 22 S N 1.193 117.018 115.700 0.208 0.000 2.578 22 S HA 0.716 5.187 4.470 0.000 0.000 0.301 22 S C -1.258 173.566 174.600 0.373 0.000 1.091 22 S CA -0.736 57.634 58.200 0.283 0.000 1.032 22 S CB 1.818 65.116 63.200 0.164 0.000 1.064 22 S HN 0.842 nan 8.310 nan 0.000 0.508 23 c N 3.133 121.972 118.600 0.398 0.000 2.505 23 c HA 0.715 5.285 4.570 0.000 0.000 0.342 23 c C -1.333 172.923 174.090 0.276 0.000 1.121 23 c CA -0.754 55.736 56.329 0.269 0.000 1.306 23 c CB -0.059 42.494 42.510 0.071 0.000 1.897 23 c HN 0.842 nan 8.230 nan 0.000 0.446 24 K N 3.265 123.777 120.400 0.188 0.000 2.244 24 K HA 0.635 4.955 4.320 0.000 0.000 0.260 24 K C -0.084 176.607 176.600 0.153 0.000 0.951 24 K CA 0.038 56.424 56.287 0.166 0.000 0.826 24 K CB 1.846 34.407 32.500 0.101 0.000 1.108 24 K HN 0.837 nan 8.250 nan 0.000 0.433 25 S N 0.302 116.115 115.700 0.188 0.000 2.578 25 S HA 0.200 4.670 4.470 0.000 0.000 0.283 25 S C 0.902 175.562 174.600 0.100 0.000 1.195 25 S CA -0.372 57.915 58.200 0.144 0.000 1.050 25 S CB 1.537 64.852 63.200 0.191 0.000 1.012 25 S HN 0.535 nan 8.310 nan 0.000 0.511 26 S N 1.553 117.301 115.700 0.081 0.000 2.474 26 S HA -0.048 4.422 4.470 0.000 0.000 0.235 26 S C 1.432 176.070 174.600 0.062 0.000 0.997 26 S CA 0.595 58.833 58.200 0.064 0.000 0.949 26 S CB -0.807 62.427 63.200 0.057 0.000 0.766 26 S HN 0.998 nan 8.310 nan 0.000 0.517 27 R N -0.254 120.239 120.500 -0.011 0.000 1.633 27 R HA -0.257 4.083 4.340 0.000 0.000 0.095 27 R C 1.471 177.766 176.300 -0.010 0.000 0.926 27 R CA 2.314 58.418 56.100 0.006 0.000 1.938 27 R CB -2.616 27.709 30.300 0.041 0.000 0.482 27 R HN 0.673 nan 8.270 nan 0.000 0.704 28 T N -1.337 113.205 114.554 -0.020 0.000 3.057 28 T HA 0.228 4.578 4.350 0.000 0.000 0.254 28 T C 0.725 175.329 174.700 -0.159 0.000 1.094 28 T CA 0.696 62.758 62.100 -0.062 0.000 1.088 28 T CB -0.061 68.811 68.868 0.007 0.000 0.934 28 T HN 0.548 nan 8.240 nan 0.000 0.497 29 R N 0.566 120.974 120.500 -0.154 0.000 3.651 29 R HA -0.091 4.249 4.340 0.000 0.000 0.292 29 R C -0.881 175.283 176.300 -0.226 0.000 1.161 29 R CA 0.524 56.526 56.100 -0.164 0.000 0.787 29 R CB -1.617 28.609 30.300 -0.124 0.000 1.249 29 R HN 0.363 nan 8.270 nan 0.000 0.476 30 K N 0.995 121.215 120.400 -0.300 0.000 2.375 30 K HA 0.354 4.674 4.320 0.000 0.000 0.249 30 K C -0.362 176.072 176.600 -0.275 0.000 0.942 30 K CA -1.098 54.993 56.287 -0.327 0.000 0.806 30 K CB 1.548 33.652 32.500 -0.660 0.000 1.227 30 K HN 0.009 nan 8.250 nan 0.000 0.430 31 N N 1.101 119.760 118.700 -0.068 0.000 2.419 31 N HA 0.179 4.919 4.740 0.000 0.000 0.264 31 N C -0.763 174.869 175.510 0.203 0.000 1.031 31 N CA -0.230 52.804 53.050 -0.026 0.000 0.951 31 N CB 0.456 39.049 38.487 0.177 0.000 1.101 31 N HN 0.378 nan 8.380 nan 0.000 0.488 32 Y N 2.835 123.159 120.300 0.041 0.000 2.667 32 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 32 Y C -0.094 175.779 175.900 -0.046 0.000 1.303 32 Y CA -0.638 57.531 58.100 0.116 0.000 1.769 32 Y CB 0.262 38.836 38.460 0.190 0.000 1.804 32 Y HN 0.255 nan 8.280 nan 0.000 0.451 33 L N 2.336 123.570 121.223 0.019 0.000 2.385 33 L HA 0.823 5.164 4.340 0.000 0.000 0.273 33 L C -1.143 175.634 176.870 -0.154 0.000 0.990 33 L CA -0.349 54.322 54.840 -0.283 0.000 0.821 33 L CB 1.475 43.023 42.059 -0.852 0.000 1.279 33 L HN 0.356 nan 8.230 nan 0.000 0.412 34 A N 4.249 126.947 122.820 -0.204 0.000 2.413 34 A HA 0.810 5.131 4.320 0.000 0.000 0.307 34 A C -2.159 175.264 177.584 -0.268 0.000 1.087 34 A CA -0.518 51.427 52.037 -0.154 0.000 0.750 34 A CB 1.161 20.067 19.000 -0.156 0.000 1.296 34 A HN 0.738 nan 8.150 nan 0.000 0.423 35 W N 0.090 121.287 121.300 -0.172 0.000 2.632 35 W HA 0.674 5.334 4.660 0.000 0.000 0.328 35 W C -1.224 175.181 176.519 -0.190 0.000 1.044 35 W CA 0.117 57.453 57.345 -0.016 0.000 1.225 35 W CB 1.560 31.062 29.460 0.070 0.000 1.396 35 W HN 0.601 nan 8.180 nan 0.000 0.499 36 Y N 1.173 121.736 120.300 0.439 0.000 2.499 36 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 36 Y C -0.073 175.983 175.900 0.259 0.000 0.987 36 Y CA -1.372 56.906 58.100 0.296 0.000 1.044 36 Y CB 2.135 40.750 38.460 0.258 0.000 1.245 36 Y HN 0.291 nan 8.280 nan 0.000 0.461 37 Q N 2.816 122.749 119.800 0.222 0.000 2.316 37 Q HA 0.371 4.711 4.340 0.000 0.000 0.264 37 Q C -1.481 174.499 176.000 -0.033 0.000 0.987 37 Q CA -0.826 54.914 55.803 -0.105 0.000 0.852 37 Q CB 1.720 30.350 28.738 -0.181 0.000 1.287 37 Q HN 0.806 nan 8.270 nan 0.000 0.448 38 Q N 3.952 123.705 119.800 -0.077 0.000 2.320 38 Q HA 0.344 4.684 4.340 0.000 0.000 0.268 38 Q C -1.395 174.580 176.000 -0.042 0.000 1.023 38 Q CA -0.494 55.310 55.803 0.002 0.000 0.744 38 Q CB 1.367 30.175 28.738 0.117 0.000 1.246 38 Q HN 0.520 nan 8.270 nan 0.000 0.462 39 K N 3.576 123.955 120.400 -0.035 0.000 2.098 39 K HA 0.429 4.749 4.320 0.000 0.000 0.257 39 K C -2.458 174.140 176.600 -0.003 0.000 0.999 39 K CA -1.906 54.368 56.287 -0.023 0.000 0.924 39 K CB 0.686 33.176 32.500 -0.016 0.000 1.028 39 K HN 0.424 nan 8.250 nan 0.000 0.466 40 P HA -0.115 nan 4.420 nan 0.000 0.260 40 P C 0.435 177.738 177.300 0.006 0.000 1.172 40 P CA 1.175 64.283 63.100 0.013 0.000 0.760 40 P CB 0.260 31.971 31.700 0.019 0.000 0.773 41 G N 1.789 110.592 108.800 0.005 0.000 2.196 41 G HA2 -0.287 3.674 3.960 0.000 0.000 0.268 41 G HA3 -0.287 3.674 3.960 0.000 0.000 0.268 41 G C 0.120 175.013 174.900 -0.011 0.000 0.975 41 G CA -0.001 45.097 45.100 -0.003 0.000 0.648 41 G HN 0.581 nan 8.290 nan 0.000 0.538 42 Q N 0.004 119.797 119.800 -0.012 0.000 2.297 42 Q HA 0.620 4.960 4.340 0.000 0.000 0.269 42 Q C 0.491 176.475 176.000 -0.028 0.000 1.051 42 Q CA -0.136 55.657 55.803 -0.017 0.000 0.869 42 Q CB 1.663 30.393 28.738 -0.012 0.000 1.346 42 Q HN 0.519 nan 8.270 nan 0.000 0.457 43 S N 0.527 116.208 115.700 -0.032 0.000 2.617 43 S HA 0.457 4.927 4.470 0.000 0.000 0.269 43 S C -2.429 172.152 174.600 -0.032 0.000 1.292 43 S CA -1.214 56.957 58.200 -0.049 0.000 1.010 43 S CB 0.510 63.682 63.200 -0.046 0.000 0.944 43 S HN 0.270 nan 8.310 nan 0.000 0.536 44 P HA 0.308 nan 4.420 nan 0.000 0.270 44 P C -0.828 176.529 177.300 0.095 0.000 1.223 44 P CA -0.347 62.762 63.100 0.015 0.000 0.785 44 P CB 0.344 31.994 31.700 -0.082 0.000 0.923 45 K N 0.663 121.168 120.400 0.174 0.000 2.482 45 K HA 0.406 4.726 4.320 0.000 0.000 0.251 45 K C -1.127 175.600 176.600 0.211 0.000 0.936 45 K CA -1.028 55.356 56.287 0.161 0.000 0.791 45 K CB 2.405 34.933 32.500 0.048 0.000 1.213 45 K HN 0.139 nan 8.250 nan 0.000 0.428 46 V N 5.313 125.328 119.914 0.168 0.000 2.740 46 V HA 0.076 4.196 4.120 0.000 0.000 0.303 46 V C 0.547 176.584 176.094 -0.096 0.000 1.054 46 V CA 0.511 62.737 62.300 -0.123 0.000 1.106 46 V CB 0.400 32.114 31.823 -0.182 0.000 0.957 46 V HN 0.745 nan 8.190 nan 0.000 0.486 47 L N 5.958 127.114 121.223 -0.113 0.000 2.519 47 L HA 0.413 4.753 4.340 0.000 0.000 0.194 47 L C -0.068 176.785 176.870 -0.027 0.000 1.072 47 L CA 0.141 54.924 54.840 -0.095 0.000 0.845 47 L CB 0.308 42.314 42.059 -0.089 0.000 1.138 47 L HN 0.405 nan 8.230 nan 0.000 0.487 48 I N -0.448 120.142 120.570 0.034 0.000 2.647 48 I HA 0.332 4.502 4.170 0.000 0.000 0.295 48 I C -1.067 175.103 176.117 0.088 0.000 1.078 48 I CA -0.664 60.672 61.300 0.060 0.000 1.048 48 I CB 1.844 39.954 38.000 0.183 0.000 1.239 48 I HN 0.039 nan 8.210 nan 0.000 0.421 49 Y N 1.146 121.439 120.300 -0.012 0.000 2.638 49 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 49 Y C -0.766 175.226 175.900 0.153 0.000 1.084 49 Y CA -1.436 56.633 58.100 -0.052 0.000 1.068 49 Y CB 0.710 39.020 38.460 -0.249 0.000 1.294 49 Y HN 0.557 nan 8.280 nan 0.000 0.480 50 W N 1.296 122.722 121.300 0.210 0.000 5.271 50 W HA -0.258 4.402 4.660 0.000 0.000 0.364 50 W C 1.228 177.793 176.519 0.076 0.000 1.342 50 W CA 2.540 59.984 57.345 0.164 0.000 0.899 50 W CB -1.898 27.646 29.460 0.139 0.000 2.450 50 W HN 1.630 nan 8.180 nan 0.000 1.508 51 A N -2.270 120.704 122.820 0.256 0.000 3.310 51 A HA -0.411 3.909 4.320 0.000 0.000 0.240 51 A C 1.693 179.432 177.584 0.258 0.000 0.530 51 A CA 3.997 56.175 52.037 0.235 0.000 1.129 51 A CB -1.917 17.270 19.000 0.311 0.000 1.333 51 A HN 1.523 nan 8.150 nan 0.000 0.674 52 S N -2.766 113.038 115.700 0.175 0.000 2.817 52 S HA 0.423 4.893 4.470 0.000 0.000 0.262 52 S C 0.219 174.820 174.600 0.002 0.000 1.051 52 S CA 0.835 59.097 58.200 0.102 0.000 1.185 52 S CB 0.143 63.406 63.200 0.105 0.000 1.152 52 S HN 0.838 nan 8.310 nan 0.000 0.653 53 T N 3.911 118.394 114.554 -0.117 0.000 2.743 53 T HA 0.394 4.744 4.350 0.000 0.000 0.293 53 T C -0.041 174.408 174.700 -0.417 0.000 0.945 53 T CA -0.427 61.478 62.100 -0.323 0.000 1.030 53 T CB 0.703 69.205 68.868 -0.611 0.000 0.912 53 T HN 0.284 nan 8.240 nan 0.000 0.483 54 R N 2.294 122.676 120.500 -0.196 0.000 2.438 54 R HA 0.253 4.593 4.340 0.000 0.000 0.287 54 R C 0.349 176.619 176.300 -0.050 0.000 1.077 54 R CA -0.678 55.365 56.100 -0.096 0.000 1.034 54 R CB 0.677 30.966 30.300 -0.017 0.000 0.993 54 R HN 0.554 nan 8.270 nan 0.000 0.459 55 E N 1.850 122.070 120.200 0.033 0.000 2.383 55 E HA -0.001 4.350 4.350 0.000 0.000 0.264 55 E C -0.626 176.005 176.600 0.051 0.000 1.050 55 E CA -0.241 56.232 56.400 0.121 0.000 0.896 55 E CB 0.769 30.518 29.700 0.082 0.000 0.982 55 E HN 0.537 nan 8.360 nan 0.000 0.424 56 S N 2.740 118.472 115.700 0.053 0.000 2.546 56 S HA 0.384 4.854 4.470 0.000 0.000 0.290 56 S C 1.143 175.752 174.600 0.014 0.000 1.290 56 S CA 0.000 58.217 58.200 0.029 0.000 1.069 56 S CB 0.567 63.781 63.200 0.023 0.000 0.846 56 S HN 1.183 nan 8.310 nan 0.000 0.495 57 G N 1.538 110.347 108.800 0.015 0.000 2.238 57 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 57 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 57 G C -0.019 174.886 174.900 0.009 0.000 0.996 57 G CA -0.211 44.895 45.100 0.010 0.000 0.632 57 G HN 1.159 nan 8.290 nan 0.000 0.503 58 V N 3.156 123.071 119.914 0.001 0.000 2.461 58 V HA 0.468 4.588 4.120 0.000 0.000 0.275 58 V C -1.252 174.891 176.094 0.081 0.000 1.047 58 V CA -1.195 61.100 62.300 -0.009 0.000 0.955 58 V CB 1.166 32.946 31.823 -0.072 0.000 0.988 58 V HN 0.193 nan 8.190 nan 0.000 0.471 59 P HA 0.138 nan 4.420 nan 0.000 0.269 59 P C 0.357 177.771 177.300 0.191 0.000 1.215 59 P CA -0.255 62.962 63.100 0.196 0.000 0.780 59 P CB 0.578 32.427 31.700 0.249 0.000 0.898 60 D N 0.976 121.432 120.400 0.093 0.000 2.218 60 D HA -0.147 4.493 4.640 0.000 0.000 0.204 60 D C 1.785 178.097 176.300 0.021 0.000 0.976 60 D CA 0.935 54.966 54.000 0.052 0.000 0.853 60 D CB -0.163 40.648 40.800 0.019 0.000 0.939 60 D HN 0.476 nan 8.370 nan 0.000 0.481 61 R N -0.146 120.341 120.500 -0.021 0.000 2.293 61 R HA -0.071 4.269 4.340 0.000 0.000 0.219 61 R C 0.057 176.177 176.300 -0.299 0.000 1.091 61 R CA 0.417 56.412 56.100 -0.175 0.000 1.004 61 R CB -0.561 29.584 30.300 -0.259 0.000 0.865 61 R HN 0.062 nan 8.270 nan 0.000 0.469 62 F N 1.708 121.620 119.950 -0.064 0.000 2.391 62 F HA 0.314 4.841 4.527 0.000 0.000 0.359 62 F C -0.050 175.688 175.800 -0.104 0.000 1.122 62 F CA -0.230 57.712 58.000 -0.096 0.000 1.120 62 F CB 2.032 40.998 39.000 -0.057 0.000 1.142 62 F HN -0.197 nan 8.300 nan 0.000 0.483 63 T N 2.456 117.003 114.554 -0.012 0.000 2.879 63 T HA 0.573 4.924 4.350 0.000 0.000 0.290 63 T C 0.047 174.693 174.700 -0.089 0.000 0.993 63 T CA -0.894 61.185 62.100 -0.035 0.000 0.975 63 T CB 1.531 70.371 68.868 -0.048 0.000 0.981 63 T HN 0.741 nan 8.240 nan 0.000 0.439 64 G N 2.539 111.316 108.800 -0.038 0.000 2.356 64 G HA2 0.723 4.683 3.960 0.000 0.000 0.322 64 G HA3 0.723 4.683 3.960 0.000 0.000 0.322 64 G C -0.632 174.325 174.900 0.095 0.000 1.125 64 G CA -0.679 44.423 45.100 0.002 0.000 0.885 64 G HN 0.592 nan 8.290 nan 0.000 0.467 65 R N 0.141 120.735 120.500 0.156 0.000 2.836 65 R HA 0.809 5.149 4.340 0.000 0.000 0.269 65 R C -0.236 176.217 176.300 0.255 0.000 1.010 65 R CA -0.283 55.909 56.100 0.153 0.000 0.930 65 R CB 2.518 32.858 30.300 0.067 0.000 1.218 65 R HN 1.291 nan 8.270 nan 0.000 0.473 66 G N 0.140 109.031 108.800 0.151 0.000 2.406 66 G HA2 0.157 4.117 3.960 0.000 0.000 0.680 66 G HA3 0.157 4.117 3.960 0.000 0.000 0.680 66 G C -1.391 173.499 174.900 -0.016 0.000 1.338 66 G CA -0.287 44.813 45.100 0.000 0.000 0.941 66 G HN 0.567 nan 8.290 nan 0.000 0.633 67 S N -0.653 114.808 115.700 -0.399 0.000 2.552 67 S HA 0.863 5.333 4.470 0.000 0.000 0.272 67 S C 0.969 175.330 174.600 -0.399 0.000 1.150 67 S CA 1.356 59.443 58.200 -0.188 0.000 0.849 67 S CB 1.052 64.209 63.200 -0.072 0.000 1.113 67 S HN 3.004 nan 8.310 nan 0.000 0.458 68 G N 2.720 111.433 108.800 -0.145 0.000 2.720 68 G HA2 -0.338 3.622 3.960 0.000 0.000 0.293 68 G HA3 -0.338 3.622 3.960 0.000 0.000 0.293 68 G C 0.950 175.786 174.900 -0.107 0.000 1.256 68 G CA 1.423 46.442 45.100 -0.136 0.000 0.974 68 G HN 1.976 nan 8.290 nan 0.000 0.551 69 T N -2.259 112.156 114.554 -0.232 0.000 2.959 69 T HA 0.424 4.774 4.350 0.000 0.000 0.254 69 T C 0.059 174.623 174.700 -0.227 0.000 1.003 69 T CA 1.134 63.180 62.100 -0.090 0.000 0.950 69 T CB 0.635 69.485 68.868 -0.030 0.000 1.090 69 T HN 0.412 nan 8.240 nan 0.000 0.503 70 D N 1.189 121.263 120.400 -0.542 0.000 2.303 70 D HA 0.630 5.270 4.640 0.000 0.000 0.236 70 D C -1.165 174.711 176.300 -0.706 0.000 1.068 70 D CA -0.327 53.433 54.000 -0.400 0.000 0.830 70 D CB 1.050 41.721 40.800 -0.217 0.000 1.109 70 D HN 0.256 nan 8.370 nan 0.000 0.496 71 F N 0.110 120.138 119.950 0.130 0.000 2.613 71 F HA 0.596 5.123 4.527 0.000 0.000 0.314 71 F C 0.518 176.511 175.800 0.322 0.000 1.075 71 F CA -0.800 57.333 58.000 0.222 0.000 0.945 71 F CB 2.267 41.419 39.000 0.254 0.000 1.310 71 F HN 0.084 nan 8.300 nan 0.000 0.467 72 T N -0.027 114.829 114.554 0.504 0.000 2.894 72 T HA 0.718 5.068 4.350 0.000 0.000 0.309 72 T C -1.931 172.733 174.700 -0.061 0.000 1.208 72 T CA -0.748 61.512 62.100 0.266 0.000 1.016 72 T CB 1.862 70.782 68.868 0.087 0.000 1.192 72 T HN 0.641 nan 8.240 nan 0.000 0.491 73 L N 1.571 122.469 121.223 -0.542 0.000 2.356 73 L HA 0.790 5.130 4.340 0.000 0.000 0.277 73 L C -0.718 175.863 176.870 -0.480 0.000 0.996 73 L CA 0.047 54.356 54.840 -0.886 0.000 0.822 73 L CB 2.060 43.034 42.059 -1.808 0.000 1.256 73 L HN 0.985 nan 8.230 nan 0.000 0.413 74 T N 6.296 120.652 114.554 -0.330 0.000 2.829 74 T HA 0.660 5.010 4.350 0.000 0.000 0.280 74 T C -0.432 174.096 174.700 -0.287 0.000 0.999 74 T CA -0.168 61.779 62.100 -0.256 0.000 0.983 74 T CB 1.123 69.889 68.868 -0.171 0.000 0.968 74 T HN 0.445 nan 8.240 nan 0.000 0.446 75 I N 3.106 123.478 120.570 -0.329 0.000 2.410 75 I HA 0.373 4.543 4.170 0.000 0.000 0.286 75 I C 0.430 176.345 176.117 -0.337 0.000 1.009 75 I CA -0.743 60.285 61.300 -0.454 0.000 1.111 75 I CB 1.725 39.400 38.000 -0.542 0.000 1.262 75 I HN 0.645 nan 8.210 nan 0.000 0.443 76 S N 2.669 118.179 115.700 -0.316 0.000 2.690 76 S HA 0.501 4.972 4.470 0.000 0.000 0.291 76 S C 0.434 174.905 174.600 -0.216 0.000 1.138 76 S CA -0.571 57.501 58.200 -0.214 0.000 1.013 76 S CB 1.639 64.744 63.200 -0.159 0.000 1.053 76 S HN 0.650 nan 8.310 nan 0.000 0.539 77 S N -0.512 115.099 115.700 -0.148 0.000 3.631 77 S HA -0.115 4.356 4.470 0.000 0.000 0.366 77 S C 0.219 174.740 174.600 -0.132 0.000 0.993 77 S CA 0.405 58.533 58.200 -0.120 0.000 1.167 77 S CB -2.090 61.047 63.200 -0.106 0.000 0.909 77 S HN 0.836 nan 8.310 nan 0.000 0.478 78 V N 2.368 122.201 119.914 -0.136 0.000 2.788 78 V HA 0.114 4.234 4.120 0.000 0.000 0.307 78 V C 0.813 176.866 176.094 -0.067 0.000 1.069 78 V CA 0.667 62.897 62.300 -0.117 0.000 1.173 78 V CB 0.665 32.427 31.823 -0.102 0.000 0.925 78 V HN 0.664 nan 8.190 nan 0.000 0.492 79 Q N 3.767 123.544 119.800 -0.038 0.000 2.495 79 Q HA 0.687 5.027 4.340 0.000 0.000 0.287 79 Q C 0.616 176.620 176.000 0.006 0.000 1.078 79 Q CA -0.367 55.426 55.803 -0.018 0.000 0.793 79 Q CB 2.018 30.750 28.738 -0.011 0.000 1.459 79 Q HN 0.520 nan 8.270 nan 0.000 0.422 80 A N 0.521 123.338 122.820 -0.005 0.000 1.986 80 A HA -0.277 4.043 4.320 0.000 0.000 0.220 80 A C 1.815 179.413 177.584 0.024 0.000 1.171 80 A CA 2.121 54.156 52.037 -0.003 0.000 0.640 80 A CB -0.675 18.308 19.000 -0.029 0.000 0.811 80 A HN 0.908 nan 8.150 nan 0.000 0.451 81 E N -0.136 120.085 120.200 0.036 0.000 2.267 81 E HA -0.233 4.117 4.350 0.000 0.000 0.197 81 E C 0.411 177.079 176.600 0.113 0.000 0.998 81 E CA 1.350 57.787 56.400 0.061 0.000 0.830 81 E CB -0.161 29.578 29.700 0.065 0.000 0.751 81 E HN 0.575 nan 8.360 nan 0.000 0.491 82 D N 0.636 121.121 120.400 0.143 0.000 2.340 82 D HA -0.021 4.619 4.640 0.000 0.000 0.220 82 D C -0.077 176.378 176.300 0.259 0.000 1.039 82 D CA 0.265 54.420 54.000 0.258 0.000 0.866 82 D CB 0.007 40.942 40.800 0.225 0.000 0.913 82 D HN 0.281 nan 8.370 nan 0.000 0.523 83 Q N 0.604 120.491 119.800 0.144 0.000 2.244 83 Q HA 0.368 4.709 4.340 0.000 0.000 0.278 83 Q C -0.131 175.922 176.000 0.088 0.000 1.093 83 Q CA 0.190 56.065 55.803 0.121 0.000 0.916 83 Q CB 0.755 29.527 28.738 0.057 0.000 1.159 83 Q HN 0.143 nan 8.270 nan 0.000 0.384 84 A N 2.026 124.902 122.820 0.093 0.000 2.415 84 A HA 0.510 4.830 4.320 0.000 0.000 0.294 84 A C -1.634 175.900 177.584 -0.083 0.000 1.019 84 A CA -0.737 51.265 52.037 -0.058 0.000 0.603 84 A CB 0.791 19.652 19.000 -0.232 0.000 1.382 84 A HN 0.341 nan 8.150 nan 0.000 0.483 85 V N 0.711 120.517 119.914 -0.179 0.000 2.435 85 V HA 0.540 4.660 4.120 0.000 0.000 0.290 85 V C -1.316 174.567 176.094 -0.352 0.000 1.030 85 V CA -0.236 61.953 62.300 -0.185 0.000 0.881 85 V CB 1.044 32.738 31.823 -0.215 0.000 0.983 85 V HN 0.660 nan 8.190 nan 0.000 0.445 86 Y N 4.104 124.356 120.300 -0.080 0.000 2.331 86 Y HA 0.623 5.174 4.550 0.000 0.000 0.338 86 Y C -0.419 175.529 175.900 0.081 0.000 0.992 86 Y CA -0.615 57.562 58.100 0.128 0.000 1.121 86 Y CB 1.209 39.806 38.460 0.228 0.000 1.184 86 Y HN 0.524 nan 8.280 nan 0.000 0.469 87 Y N 1.825 122.402 120.300 0.462 0.000 2.429 87 Y HA 0.556 5.106 4.550 0.000 0.000 0.342 87 Y C 0.154 176.234 175.900 0.299 0.000 1.004 87 Y CA -1.349 56.972 58.100 0.369 0.000 1.075 87 Y CB 1.356 40.006 38.460 0.316 0.000 1.214 87 Y HN 0.714 nan 8.280 nan 0.000 0.455 88 c N 1.798 120.456 118.600 0.097 0.000 2.365 88 c HA 0.869 5.439 4.570 0.000 0.000 0.349 88 c C -0.637 173.388 174.090 -0.109 0.000 1.191 88 c CA -1.114 54.948 56.329 -0.445 0.000 2.114 88 c CB 1.131 42.976 42.510 -1.109 0.000 2.367 88 c HN 0.930 nan 8.230 nan 0.000 0.530 89 K N 1.920 122.192 120.400 -0.214 0.000 2.535 89 K HA 0.431 4.751 4.320 0.000 0.000 0.251 89 K C -1.257 175.182 176.600 -0.268 0.000 0.942 89 K CA -0.030 56.069 56.287 -0.314 0.000 0.798 89 K CB 1.897 34.082 32.500 -0.525 0.000 1.267 89 K HN 0.985 nan 8.250 nan 0.000 0.434 90 Q N 1.728 121.388 119.800 -0.233 0.000 2.245 90 Q HA 0.627 4.967 4.340 0.000 0.000 0.256 90 Q C -0.664 175.300 176.000 -0.061 0.000 0.942 90 Q CA -0.436 55.298 55.803 -0.115 0.000 0.896 90 Q CB 2.003 30.710 28.738 -0.051 0.000 1.272 90 Q HN 0.522 nan 8.270 nan 0.000 0.442 91 A N 2.205 125.061 122.820 0.059 0.000 2.643 91 A HA 0.192 4.512 4.320 0.000 0.000 0.295 91 A C -0.090 177.650 177.584 0.261 0.000 1.065 91 A CA -0.426 51.655 52.037 0.074 0.000 0.986 91 A CB -0.368 18.632 19.000 0.000 0.000 1.212 91 A HN 0.808 nan 8.150 nan 0.000 0.516 92 Y N 0.687 121.078 120.300 0.152 0.000 2.176 92 Y HA 0.368 4.918 4.550 0.000 0.000 0.291 92 Y C 0.245 176.214 175.900 0.114 0.000 1.122 92 Y CA 0.819 59.033 58.100 0.189 0.000 1.128 92 Y CB 0.217 38.720 38.460 0.072 0.000 1.005 92 Y HN 0.241 nan 8.280 nan 0.000 0.509 93 I N 3.000 123.560 120.570 -0.017 0.000 2.512 93 I HA 0.289 4.459 4.170 0.000 0.000 0.287 93 I C -2.486 173.608 176.117 -0.039 0.000 1.069 93 I CA -2.320 58.904 61.300 -0.127 0.000 1.056 93 I CB 2.142 40.045 38.000 -0.161 0.000 1.229 93 I HN -0.049 nan 8.210 nan 0.000 0.429 94 P HA 0.134 nan 4.420 nan 0.000 0.268 94 P C -2.513 174.775 177.300 -0.020 0.000 1.208 94 P CA -0.815 62.268 63.100 -0.028 0.000 0.777 94 P CB -0.321 31.362 31.700 -0.029 0.000 0.875 95 P HA 0.191 nan 4.420 nan 0.000 0.275 95 P C -0.001 177.283 177.300 -0.027 0.000 1.228 95 P CA -0.194 62.897 63.100 -0.015 0.000 0.786 95 P CB 0.722 32.420 31.700 -0.004 0.000 0.927 96 L N 2.106 123.299 121.223 -0.050 0.000 2.485 96 L HA 0.224 4.564 4.340 0.000 0.000 0.275 96 L C 1.050 177.846 176.870 -0.123 0.000 1.207 96 L CA 0.430 55.205 54.840 -0.109 0.000 0.855 96 L CB -0.186 41.774 42.059 -0.165 0.000 1.114 96 L HN 0.550 nan 8.230 nan 0.000 0.485 97 T N -0.989 113.459 114.554 -0.176 0.000 2.912 97 T HA 0.645 4.995 4.350 0.000 0.000 0.299 97 T C -0.683 173.889 174.700 -0.214 0.000 1.052 97 T CA -0.714 61.326 62.100 -0.102 0.000 0.996 97 T CB 1.527 70.390 68.868 -0.009 0.000 1.070 97 T HN 0.155 nan 8.240 nan 0.000 0.465 98 F N 0.640 120.578 119.950 -0.020 0.000 2.470 98 F HA 0.704 5.231 4.527 0.000 0.000 0.329 98 F C 1.305 177.137 175.800 0.054 0.000 1.072 98 F CA -0.441 57.558 58.000 -0.001 0.000 0.989 98 F CB 1.463 40.427 39.000 -0.060 0.000 1.193 98 F HN 0.992 nan 8.300 nan 0.000 0.481 99 G N 0.054 109.031 108.800 0.294 0.000 2.616 99 G HA2 0.417 4.377 3.960 0.000 0.000 0.268 99 G HA3 0.417 4.377 3.960 0.000 0.000 0.268 99 G C 0.571 175.661 174.900 0.316 0.000 1.213 99 G CA -0.182 45.051 45.100 0.221 0.000 0.926 99 G HN 0.875 nan 8.290 nan 0.000 0.523 100 A N -1.060 121.892 122.820 0.220 0.000 2.168 100 A HA 0.508 4.828 4.320 0.000 0.000 0.215 100 A C 1.514 179.202 177.584 0.173 0.000 1.152 100 A CA 1.490 53.654 52.037 0.213 0.000 0.716 100 A CB -0.942 18.136 19.000 0.130 0.000 0.794 100 A HN 2.568 nan 8.150 nan 0.000 0.465 101 G N -2.497 106.349 108.800 0.076 0.000 2.690 101 G HA2 0.090 4.050 3.960 0.000 0.000 0.686 101 G HA3 0.090 4.050 3.960 0.000 0.000 0.686 101 G C -0.476 174.373 174.900 -0.085 0.000 1.277 101 G CA -0.348 44.585 45.100 -0.279 0.000 0.799 101 G HN 0.680 nan 8.290 nan 0.000 0.613 102 T N 1.644 116.177 114.554 -0.036 0.000 2.847 102 T HA 0.490 4.840 4.350 0.000 0.000 0.291 102 T C 0.201 174.960 174.700 0.098 0.000 0.998 102 T CA -0.572 61.573 62.100 0.075 0.000 0.967 102 T CB 1.459 70.420 68.868 0.154 0.000 0.954 102 T HN 0.694 nan 8.240 nan 0.000 0.441 103 K N 3.710 124.150 120.400 0.067 0.000 2.285 103 K HA 0.398 4.718 4.320 0.000 0.000 0.286 103 K C -0.669 176.011 176.600 0.134 0.000 1.072 103 K CA -0.739 55.602 56.287 0.090 0.000 0.913 103 K CB 0.416 32.950 32.500 0.056 0.000 1.067 103 K HN 0.331 nan 8.250 nan 0.000 0.479 104 L N 4.921 126.267 121.223 0.206 0.000 2.264 104 L HA 0.289 4.629 4.340 0.000 0.000 0.289 104 L C -0.955 176.005 176.870 0.150 0.000 1.044 104 L CA 0.360 55.308 54.840 0.179 0.000 0.807 104 L CB 0.953 43.163 42.059 0.252 0.000 1.192 104 L HN 0.658 nan 8.230 nan 0.000 0.425 105 E N 4.445 124.719 120.200 0.123 0.000 2.277 105 E HA 0.516 4.866 4.350 0.000 0.000 0.266 105 E C -1.372 175.297 176.600 0.116 0.000 0.901 105 E CA -1.000 55.483 56.400 0.138 0.000 0.782 105 E CB 2.371 32.178 29.700 0.179 0.000 1.228 105 E HN 0.374 nan 8.360 nan 0.000 0.424 106 L N 1.801 123.088 121.223 0.105 0.000 2.334 106 L HA 0.357 4.697 4.340 0.000 0.000 0.275 106 L C 0.015 176.921 176.870 0.060 0.000 1.036 106 L CA -0.343 54.528 54.840 0.052 0.000 0.807 106 L CB 1.081 43.136 42.059 -0.006 0.000 1.231 106 L HN 0.316 nan 8.230 nan 0.000 0.438 107 K N 2.423 122.824 120.400 0.001 0.000 2.106 107 K HA 0.810 5.130 4.320 0.000 0.000 0.246 107 K C -0.679 175.747 176.600 -0.289 0.000 0.987 107 K CA -0.790 55.459 56.287 -0.063 0.000 0.904 107 K CB 1.907 34.425 32.500 0.030 0.000 1.071 107 K HN 0.630 nan 8.250 nan 0.000 0.453 108 R N -1.302 118.861 120.500 -0.563 0.000 2.764 108 R HA 0.522 4.862 4.340 0.000 0.000 0.276 108 R C -1.473 174.620 176.300 -0.346 0.000 1.021 108 R CA -1.057 54.777 56.100 -0.442 0.000 0.870 108 R CB 0.442 30.453 30.300 -0.482 0.000 1.293 108 R HN 0.549 nan 8.270 nan 0.000 0.469 109 A N 1.017 123.744 122.820 -0.155 0.000 2.483 109 A HA 0.216 4.536 4.320 0.000 0.000 0.238 109 A C -0.525 177.118 177.584 0.098 0.000 1.070 109 A CA -0.003 52.027 52.037 -0.012 0.000 0.770 109 A CB -0.165 18.841 19.000 0.009 0.000 1.008 109 A HN 0.590 nan 8.150 nan 0.000 0.497 110 D N 0.365 120.894 120.400 0.216 0.000 2.423 110 D HA 0.452 5.092 4.640 0.000 0.000 0.238 110 D C 0.120 176.596 176.300 0.294 0.000 1.142 110 D CA 1.427 55.643 54.000 0.361 0.000 0.884 110 D CB 0.987 41.946 40.800 0.265 0.000 1.199 110 D HN 0.761 nan 8.370 nan 0.000 0.438 111 A N 0.899 123.948 122.820 0.381 0.000 2.408 111 A HA 0.665 4.985 4.320 0.000 0.000 0.295 111 A C -0.436 177.307 177.584 0.265 0.000 1.040 111 A CA -0.685 51.516 52.037 0.272 0.000 0.707 111 A CB 1.392 20.531 19.000 0.232 0.000 1.235 111 A HN 0.542 nan 8.150 nan 0.000 0.418 112 A N 3.890 126.813 122.820 0.172 0.000 2.407 112 A HA 0.709 5.029 4.320 0.000 0.000 0.248 112 A C -2.184 175.431 177.584 0.051 0.000 1.082 112 A CA -1.178 50.909 52.037 0.084 0.000 0.785 112 A CB -0.293 18.754 19.000 0.078 0.000 1.020 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.213 nan 4.420 nan 0.000 0.277 113 P C -0.548 176.773 177.300 0.035 0.000 1.240 113 P CA -0.036 63.085 63.100 0.034 0.000 0.798 113 P CB 0.787 32.367 31.700 -0.200 0.000 0.979 114 T N 1.755 116.360 114.554 0.085 0.000 2.733 114 T HA 0.296 4.646 4.350 0.000 0.000 0.294 114 T C 0.118 174.860 174.700 0.070 0.000 0.956 114 T CA -0.271 61.868 62.100 0.065 0.000 0.987 114 T CB 0.213 69.127 68.868 0.078 0.000 0.920 114 T HN 0.087 nan 8.240 nan 0.000 0.470 115 V N 3.660 123.590 119.914 0.026 0.000 2.427 115 V HA 0.579 4.699 4.120 0.000 0.000 0.286 115 V C 0.118 176.214 176.094 0.003 0.000 1.034 115 V CA -0.647 61.661 62.300 0.013 0.000 0.893 115 V CB 1.713 33.502 31.823 -0.056 0.000 0.982 115 V HN 0.906 nan 8.190 nan 0.000 0.452 116 S N 4.854 120.569 115.700 0.026 0.000 2.557 116 S HA 0.672 5.142 4.470 0.000 0.000 0.291 116 S C -0.648 173.781 174.600 -0.286 0.000 1.116 116 S CA -0.394 57.730 58.200 -0.127 0.000 0.992 116 S CB 1.852 65.063 63.200 0.018 0.000 1.028 116 S HN 0.694 nan 8.310 nan 0.000 0.484 117 I N 2.834 123.134 120.570 -0.449 0.000 2.493 117 I HA 0.664 4.834 4.170 0.000 0.000 0.298 117 I C -1.867 173.884 176.117 -0.610 0.000 0.998 117 I CA -1.067 60.067 61.300 -0.276 0.000 1.137 117 I CB 0.878 38.901 38.000 0.039 0.000 1.310 117 I HN 0.551 nan 8.210 nan 0.000 0.445 118 F N 6.854 126.808 119.950 0.006 0.000 2.507 118 F HA 0.548 5.075 4.527 0.000 0.000 0.328 118 F C -2.332 173.376 175.800 -0.153 0.000 1.136 118 F CA -2.195 55.738 58.000 -0.111 0.000 0.930 118 F CB 1.278 40.185 39.000 -0.155 0.000 1.166 118 F HN 0.256 nan 8.300 nan 0.000 0.436 119 P HA 0.227 nan 4.420 nan 0.000 0.274 119 P C -2.556 174.610 177.300 -0.223 0.000 1.246 119 P CA -1.162 61.682 63.100 -0.428 0.000 0.795 119 P CB 0.160 31.378 31.700 -0.803 0.000 1.006 120 P HA 0.028 nan 4.420 nan 0.000 0.267 120 P C -0.205 176.974 177.300 -0.201 0.000 1.200 120 P CA 0.181 63.083 63.100 -0.331 0.000 0.772 120 P CB 0.161 31.499 31.700 -0.604 0.000 0.855 121 S N 0.585 116.196 115.700 -0.148 0.000 2.592 121 S HA 0.144 4.614 4.470 0.000 0.000 0.271 121 S C 1.243 175.796 174.600 -0.079 0.000 1.326 121 S CA -0.302 57.841 58.200 -0.095 0.000 1.024 121 S CB 0.604 63.757 63.200 -0.079 0.000 0.921 121 S HN 0.314 nan 8.310 nan 0.000 0.527 122 S N 1.736 117.406 115.700 -0.049 0.000 2.370 122 S HA -0.157 4.313 4.470 0.000 0.000 0.226 122 S C 1.735 176.316 174.600 -0.032 0.000 1.033 122 S CA 1.861 60.043 58.200 -0.029 0.000 1.011 122 S CB -0.622 62.568 63.200 -0.017 0.000 0.852 122 S HN 0.862 nan 8.310 nan 0.000 0.457 123 E N 1.254 121.432 120.200 -0.036 0.000 2.058 123 E HA -0.211 4.139 4.350 0.000 0.000 0.194 123 E C 2.200 178.775 176.600 -0.042 0.000 0.997 123 E CA 1.282 57.661 56.400 -0.034 0.000 0.801 123 E CB -0.246 29.433 29.700 -0.034 0.000 0.746 123 E HN 0.562 nan 8.360 nan 0.000 0.450 124 Q N 0.026 119.790 119.800 -0.060 0.000 2.084 124 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 124 Q C 1.860 177.821 176.000 -0.065 0.000 0.978 124 Q CA 0.918 56.679 55.803 -0.071 0.000 0.844 124 Q CB 0.004 28.680 28.738 -0.102 0.000 0.898 124 Q HN 0.190 nan 8.270 nan 0.000 0.426 125 L N 0.500 121.683 121.223 -0.066 0.000 2.083 125 L HA -0.153 4.187 4.340 0.000 0.000 0.209 125 L C 2.314 179.176 176.870 -0.013 0.000 1.083 125 L CA 1.881 56.698 54.840 -0.038 0.000 0.752 125 L CB -1.230 40.819 42.059 -0.017 0.000 0.899 125 L HN 0.258 nan 8.230 nan 0.000 0.433 126 T N -1.274 113.271 114.554 -0.015 0.000 2.778 126 T HA -0.147 4.203 4.350 0.000 0.000 0.269 126 T C 1.380 176.076 174.700 -0.008 0.000 1.050 126 T CA 1.295 63.390 62.100 -0.007 0.000 1.137 126 T CB -0.102 68.760 68.868 -0.010 0.000 0.860 126 T HN 0.344 nan 8.240 nan 0.000 0.468 127 S N -0.758 114.933 115.700 -0.015 0.000 2.623 127 S HA 0.520 4.990 4.470 0.000 0.000 0.278 127 S C 1.604 176.197 174.600 -0.011 0.000 1.148 127 S CA -0.195 57.997 58.200 -0.013 0.000 1.028 127 S CB 0.792 63.981 63.200 -0.019 0.000 1.145 127 S HN 0.295 nan 8.310 nan 0.000 0.523 128 G N -0.475 108.319 108.800 -0.010 0.000 3.181 128 G HA2 0.417 4.377 3.960 0.000 0.000 0.219 128 G HA3 0.417 4.377 3.960 0.000 0.000 0.219 128 G C 0.407 175.300 174.900 -0.012 0.000 1.182 128 G CA 0.198 45.295 45.100 -0.004 0.000 0.791 128 G HN 0.776 nan 8.290 nan 0.000 0.537 129 G N -1.363 107.417 108.800 -0.033 0.000 2.509 129 G HA2 0.673 4.633 3.960 0.000 0.000 0.328 129 G HA3 0.673 4.633 3.960 0.000 0.000 0.328 129 G C -0.934 173.903 174.900 -0.105 0.000 1.194 129 G CA -0.202 44.864 45.100 -0.058 0.000 0.967 129 G HN 0.775 nan 8.290 nan 0.000 0.488 130 A N 0.349 123.078 122.820 -0.152 0.000 2.550 130 A HA 0.661 4.981 4.320 0.000 0.000 0.282 130 A C -0.459 176.942 177.584 -0.306 0.000 1.071 130 A CA -0.427 51.430 52.037 -0.301 0.000 0.838 130 A CB 1.043 19.809 19.000 -0.389 0.000 1.361 130 A HN 0.734 nan 8.150 nan 0.000 0.408 131 S N 0.971 116.494 115.700 -0.294 0.000 2.449 131 S HA 0.620 5.091 4.470 0.000 0.000 0.310 131 S C -0.154 174.281 174.600 -0.275 0.000 1.096 131 S CA -0.501 57.542 58.200 -0.260 0.000 1.095 131 S CB 1.509 64.599 63.200 -0.184 0.000 1.007 131 S HN 0.696 nan 8.310 nan 0.000 0.474 132 V N 3.903 123.638 119.914 -0.299 0.000 2.398 132 V HA 0.529 4.649 4.120 0.000 0.000 0.286 132 V C -0.221 175.826 176.094 -0.079 0.000 1.026 132 V CA -0.633 61.574 62.300 -0.155 0.000 0.868 132 V CB 1.429 33.169 31.823 -0.138 0.000 0.982 132 V HN 0.648 nan 8.190 nan 0.000 0.443 133 V N 3.323 123.312 119.914 0.125 0.000 2.628 133 V HA 0.497 4.617 4.120 0.000 0.000 0.306 133 V C -0.328 175.920 176.094 0.257 0.000 1.045 133 V CA -0.418 61.957 62.300 0.125 0.000 0.905 133 V CB 1.978 33.697 31.823 -0.174 0.000 0.997 133 V HN 0.984 nan 8.190 nan 0.000 0.436 134 c N 4.747 123.475 118.600 0.212 0.000 2.396 134 c HA 0.687 5.257 4.570 0.000 0.000 0.321 134 c C -0.651 173.455 174.090 0.027 0.000 1.233 134 c CA -0.751 55.619 56.329 0.069 0.000 1.440 134 c CB 0.748 43.212 42.510 -0.077 0.000 2.110 134 c HN 0.672 nan 8.230 nan 0.000 0.473 135 F N 4.325 124.404 119.950 0.215 0.000 2.420 135 F HA 0.596 5.123 4.527 0.000 0.000 0.342 135 F C 0.214 176.055 175.800 0.069 0.000 1.113 135 F CA -1.068 57.019 58.000 0.146 0.000 1.059 135 F CB 0.926 40.053 39.000 0.211 0.000 1.128 135 F HN 0.199 nan 8.300 nan 0.000 0.475 136 L N 4.853 126.223 121.223 0.245 0.000 2.337 136 L HA 0.409 4.749 4.340 0.000 0.000 0.269 136 L C -0.735 176.322 176.870 0.312 0.000 1.018 136 L CA -0.479 54.443 54.840 0.136 0.000 0.876 136 L CB 0.707 42.719 42.059 -0.078 0.000 1.236 136 L HN 0.504 nan 8.230 nan 0.000 0.436 137 N N 2.212 121.067 118.700 0.257 0.000 2.417 137 N HA 0.271 5.011 4.740 0.000 0.000 0.300 137 N C -0.057 175.576 175.510 0.205 0.000 1.102 137 N CA -0.583 52.590 53.050 0.205 0.000 0.886 137 N CB 1.311 39.856 38.487 0.098 0.000 1.203 137 N HN 0.419 nan 8.380 nan 0.000 0.496 138 N N -0.178 118.569 118.700 0.077 0.000 2.696 138 N HA -0.221 4.519 4.740 0.000 0.000 0.256 138 N C -1.196 174.384 175.510 0.117 0.000 1.031 138 N CA 0.497 53.563 53.050 0.027 0.000 0.730 138 N CB -1.441 37.069 38.487 0.038 0.000 0.894 138 N HN 0.469 nan 8.380 nan 0.000 0.544 139 F N -1.675 118.339 119.950 0.107 0.000 2.594 139 F HA 0.872 5.399 4.527 0.000 0.000 0.335 139 F C -0.357 175.630 175.800 0.310 0.000 1.058 139 F CA -1.463 56.593 58.000 0.094 0.000 0.981 139 F CB 1.222 40.131 39.000 -0.151 0.000 1.289 139 F HN 0.006 nan 8.300 nan 0.000 0.490 140 Y N 1.406 121.990 120.300 0.472 0.000 2.474 140 Y HA 0.445 4.996 4.550 0.000 0.000 0.326 140 Y C -3.009 173.226 175.900 0.559 0.000 1.160 140 Y CA -2.170 56.212 58.100 0.470 0.000 1.056 140 Y CB 2.178 40.806 38.460 0.280 0.000 1.330 140 Y HN 0.551 nan 8.280 nan 0.000 0.447 141 P HA 0.094 nan 4.420 nan 0.000 0.277 141 P C -0.111 177.141 177.300 -0.080 0.000 1.276 141 P CA -0.066 62.532 63.100 -0.837 0.000 0.788 141 P CB 1.266 32.597 31.700 -0.616 0.000 1.114 142 K N -0.319 119.835 120.400 -0.410 0.000 2.211 142 K HA -0.109 4.211 4.320 0.000 0.000 0.203 142 K C 0.806 177.477 176.600 0.118 0.000 1.050 142 K CA 0.685 56.774 56.287 -0.329 0.000 0.945 142 K CB -0.287 31.539 32.500 -1.122 0.000 0.732 142 K HN 0.464 nan 8.250 nan 0.000 0.451 143 D N 1.415 121.806 120.400 -0.016 0.000 2.412 143 D HA -0.006 4.635 4.640 0.000 0.000 0.257 143 D C -0.758 175.647 176.300 0.176 0.000 1.217 143 D CA 0.512 54.521 54.000 0.014 0.000 0.897 143 D CB 0.250 41.001 40.800 -0.082 0.000 1.132 143 D HN 0.205 nan 8.370 nan 0.000 0.493 144 I N 3.215 123.925 120.570 0.234 0.000 2.918 144 I HA 0.256 4.427 4.170 0.000 0.000 0.301 144 I C -1.737 174.488 176.117 0.180 0.000 1.312 144 I CA -0.891 60.522 61.300 0.187 0.000 1.007 144 I CB 2.294 40.274 38.000 -0.032 0.000 1.281 144 I HN 0.321 nan 8.210 nan 0.000 0.440 145 N N 5.524 124.268 118.700 0.072 0.000 2.258 145 N HA 0.542 5.282 4.740 0.000 0.000 0.299 145 N C -2.064 173.438 175.510 -0.013 0.000 1.047 145 N CA -0.275 52.814 53.050 0.065 0.000 0.814 145 N CB 2.520 41.031 38.487 0.039 0.000 1.413 145 N HN 0.334 nan 8.380 nan 0.000 0.478 146 V N 3.006 122.915 119.914 -0.009 0.000 2.495 146 V HA 0.432 4.552 4.120 0.000 0.000 0.298 146 V C -0.079 175.962 176.094 -0.089 0.000 1.031 146 V CA -0.784 61.446 62.300 -0.116 0.000 0.871 146 V CB 1.665 33.395 31.823 -0.155 0.000 0.988 146 V HN 0.615 nan 8.190 nan 0.000 0.432 147 K N 3.696 123.996 120.400 -0.167 0.000 2.345 147 K HA 0.469 4.789 4.320 0.000 0.000 0.255 147 K C -1.747 174.751 176.600 -0.170 0.000 0.934 147 K CA -0.570 55.669 56.287 -0.080 0.000 0.801 147 K CB 1.496 33.968 32.500 -0.046 0.000 1.137 147 K HN 0.610 nan 8.250 nan 0.000 0.424 148 W N 3.403 124.699 121.300 -0.007 0.000 2.417 148 W HA 0.398 5.058 4.660 0.000 0.000 0.317 148 W C -0.204 176.295 176.519 -0.033 0.000 1.121 148 W CA -0.480 56.860 57.345 -0.008 0.000 1.208 148 W CB 1.456 30.924 29.460 0.013 0.000 1.253 148 W HN 0.278 nan 8.180 nan 0.000 0.533 149 K N 3.955 124.474 120.400 0.198 0.000 2.443 149 K HA 0.569 4.890 4.320 0.000 0.000 0.252 149 K C -1.070 175.510 176.600 -0.033 0.000 0.933 149 K CA -0.830 55.484 56.287 0.045 0.000 0.792 149 K CB 2.159 34.642 32.500 -0.029 0.000 1.185 149 K HN 0.341 nan 8.250 nan 0.000 0.425 150 I N 2.740 123.217 120.570 -0.155 0.000 2.382 150 I HA 0.114 4.284 4.170 0.000 0.000 0.286 150 I C -0.465 175.436 176.117 -0.361 0.000 1.002 150 I CA -0.410 60.648 61.300 -0.404 0.000 1.135 150 I CB 1.546 39.267 38.000 -0.464 0.000 1.288 150 I HN 0.684 nan 8.210 nan 0.000 0.448 151 D N 5.192 125.373 120.400 -0.365 0.000 2.911 151 D HA -0.204 4.437 4.640 0.000 0.000 0.227 151 D C 1.123 177.341 176.300 -0.135 0.000 1.164 151 D CA 1.814 55.692 54.000 -0.203 0.000 0.782 151 D CB -0.891 39.850 40.800 -0.099 0.000 1.094 151 D HN 1.142 nan 8.370 nan 0.000 0.425 152 G N -1.987 106.730 108.800 -0.137 0.000 2.195 152 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 152 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 152 G C 0.343 175.201 174.900 -0.071 0.000 0.984 152 G CA 0.399 45.445 45.100 -0.090 0.000 0.633 152 G HN 0.577 nan 8.290 nan 0.000 0.525 153 S N 0.309 115.959 115.700 -0.083 0.000 2.472 153 S HA 0.546 5.016 4.470 0.000 0.000 0.303 153 S C -0.004 174.569 174.600 -0.044 0.000 1.099 153 S CA -0.508 57.657 58.200 -0.058 0.000 1.077 153 S CB 2.238 65.403 63.200 -0.059 0.000 1.031 153 S HN 0.516 nan 8.310 nan 0.000 0.487 154 E N 1.310 121.501 120.200 -0.015 0.000 2.442 154 E HA 0.093 4.443 4.350 0.000 0.000 0.262 154 E C -0.211 176.402 176.600 0.023 0.000 1.004 154 E CA -0.099 56.312 56.400 0.018 0.000 0.928 154 E CB 0.466 30.180 29.700 0.023 0.000 0.937 154 E HN 0.314 nan 8.360 nan 0.000 0.446 155 R N 2.938 123.478 120.500 0.067 0.000 2.435 155 R HA 0.131 4.471 4.340 0.000 0.000 0.308 155 R C -0.088 176.262 176.300 0.084 0.000 0.975 155 R CA -0.131 56.000 56.100 0.051 0.000 0.867 155 R CB 0.888 31.209 30.300 0.035 0.000 1.171 155 R HN 0.635 nan 8.270 nan 0.000 0.470 156 Q N 1.684 121.518 119.800 0.057 0.000 2.349 156 Q HA 0.120 4.460 4.340 0.000 0.000 0.209 156 Q C -0.018 176.010 176.000 0.047 0.000 0.920 156 Q CA 0.290 56.134 55.803 0.067 0.000 0.901 156 Q CB 0.435 29.206 28.738 0.055 0.000 1.021 156 Q HN 0.610 nan 8.270 nan 0.000 0.519 157 N N -0.722 117.990 118.700 0.022 0.000 2.515 157 N HA 0.214 4.954 4.740 0.000 0.000 0.279 157 N C 0.392 175.890 175.510 -0.021 0.000 1.164 157 N CA 0.646 53.701 53.050 0.008 0.000 0.982 157 N CB 0.813 39.304 38.487 0.006 0.000 1.170 157 N HN 0.218 nan 8.380 nan 0.000 0.474 158 G N 0.382 109.166 108.800 -0.027 0.000 2.157 158 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 158 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 158 G C -0.097 174.741 174.900 -0.102 0.000 0.979 158 G CA 0.393 45.455 45.100 -0.063 0.000 0.650 158 G HN 0.710 nan 8.290 nan 0.000 0.529 159 V N 0.156 120.034 119.914 -0.061 0.000 2.483 159 V HA 0.877 4.997 4.120 0.000 0.000 0.295 159 V C 0.003 176.114 176.094 0.028 0.000 1.035 159 V CA -0.766 61.500 62.300 -0.055 0.000 0.896 159 V CB 1.770 33.606 31.823 0.022 0.000 0.986 159 V HN 0.875 nan 8.190 nan 0.000 0.447 160 L N 6.328 127.572 121.223 0.035 0.000 2.349 160 L HA 0.699 5.039 4.340 0.000 0.000 0.278 160 L C -0.898 176.034 176.870 0.105 0.000 0.996 160 L CA -0.415 54.467 54.840 0.070 0.000 0.825 160 L CB 1.615 43.698 42.059 0.040 0.000 1.243 160 L HN 0.757 nan 8.230 nan 0.000 0.412 161 N N 2.634 121.420 118.700 0.143 0.000 2.370 161 N HA 0.513 5.253 4.740 0.000 0.000 0.303 161 N C -1.428 174.185 175.510 0.173 0.000 1.103 161 N CA -0.462 52.659 53.050 0.119 0.000 0.848 161 N CB 2.164 40.747 38.487 0.160 0.000 1.235 161 N HN 0.515 nan 8.380 nan 0.000 0.496 162 S N 0.839 116.579 115.700 0.068 0.000 2.572 162 S HA 0.478 4.948 4.470 0.000 0.000 0.274 162 S C -1.699 172.977 174.600 0.126 0.000 1.150 162 S CA -0.741 57.578 58.200 0.199 0.000 0.944 162 S CB 0.675 63.962 63.200 0.146 0.000 1.071 162 S HN 0.408 nan 8.310 nan 0.000 0.479 163 W N 3.661 125.043 121.300 0.137 0.000 2.551 163 W HA 0.345 5.005 4.660 0.000 0.000 0.330 163 W C 0.769 177.366 176.519 0.130 0.000 1.063 163 W CA -0.667 56.773 57.345 0.159 0.000 1.222 163 W CB 1.917 31.470 29.460 0.156 0.000 1.349 163 W HN 0.794 nan 8.180 nan 0.000 0.536 164 T N -0.853 113.881 114.554 0.300 0.000 2.816 164 T HA 0.144 4.495 4.350 0.000 0.000 0.282 164 T C 0.141 174.980 174.700 0.230 0.000 0.993 164 T CA -0.678 61.532 62.100 0.183 0.000 0.994 164 T CB 1.286 70.197 68.868 0.071 0.000 1.025 164 T HN 0.213 nan 8.240 nan 0.000 0.529 165 D N 0.652 121.127 120.400 0.125 0.000 2.360 165 D HA 0.093 4.733 4.640 0.000 0.000 0.242 165 D C 0.412 176.690 176.300 -0.037 0.000 1.184 165 D CA -0.157 53.905 54.000 0.102 0.000 0.930 165 D CB 0.577 41.407 40.800 0.049 0.000 1.161 165 D HN 0.686 nan 8.370 nan 0.000 0.447 166 Q N 0.873 120.579 119.800 -0.156 0.000 2.315 166 Q HA -0.072 4.268 4.340 0.000 0.000 0.289 166 Q C -0.614 175.203 176.000 -0.306 0.000 1.044 166 Q CA 0.001 55.449 55.803 -0.592 0.000 0.920 166 Q CB 0.504 28.963 28.738 -0.464 0.000 1.214 166 Q HN 0.276 nan 8.270 nan 0.000 0.392 167 D N 1.082 121.287 120.400 -0.324 0.000 2.458 167 D HA -0.051 4.589 4.640 0.000 0.000 0.243 167 D C 0.789 177.016 176.300 -0.122 0.000 1.146 167 D CA 0.659 54.554 54.000 -0.175 0.000 0.877 167 D CB 0.813 41.520 40.800 -0.154 0.000 1.176 167 D HN 0.595 nan 8.370 nan 0.000 0.461 168 S N 2.698 118.353 115.700 -0.076 0.000 2.507 168 S HA -0.156 4.314 4.470 0.000 0.000 0.235 168 S C 1.517 176.095 174.600 -0.037 0.000 0.988 168 S CA 0.649 58.823 58.200 -0.044 0.000 0.944 168 S CB 0.064 63.248 63.200 -0.026 0.000 0.762 168 S HN 0.450 nan 8.310 nan 0.000 0.526 169 K N 2.070 122.441 120.400 -0.049 0.000 2.312 169 K HA 0.106 4.426 4.320 0.000 0.000 0.206 169 K C 0.971 177.540 176.600 -0.050 0.000 1.121 169 K CA 1.238 57.501 56.287 -0.040 0.000 0.923 169 K CB -0.019 32.461 32.500 -0.034 0.000 1.162 169 K HN 0.406 nan 8.250 nan 0.000 0.478 170 D N -0.995 119.367 120.400 -0.065 0.000 2.398 170 D HA 0.156 4.796 4.640 0.000 0.000 0.210 170 D C -0.405 175.836 176.300 -0.098 0.000 1.094 170 D CA 0.258 54.216 54.000 -0.069 0.000 0.839 170 D CB 0.362 41.130 40.800 -0.053 0.000 0.963 170 D HN 0.075 nan 8.370 nan 0.000 0.506 171 S N -0.935 114.692 115.700 -0.122 0.000 3.380 171 S HA -0.202 4.269 4.470 0.000 0.000 0.300 171 S C 0.682 175.176 174.600 -0.177 0.000 1.255 171 S CA 1.138 59.242 58.200 -0.161 0.000 0.963 171 S CB -2.628 60.488 63.200 -0.139 0.000 1.106 171 S HN 0.845 nan 8.310 nan 0.000 0.629 172 T N -1.320 113.134 114.554 -0.167 0.000 2.849 172 T HA 0.720 5.070 4.350 0.000 0.000 0.276 172 T C -0.226 174.247 174.700 -0.379 0.000 0.971 172 T CA -0.484 61.556 62.100 -0.100 0.000 0.949 172 T CB 0.832 69.667 68.868 -0.055 0.000 1.093 172 T HN 0.187 nan 8.240 nan 0.000 0.545 173 Y N -1.083 119.029 120.300 -0.313 0.000 2.570 173 Y HA 0.662 5.212 4.550 0.000 0.000 0.345 173 Y C 0.346 175.780 175.900 -0.776 0.000 1.014 173 Y CA -0.875 56.951 58.100 -0.456 0.000 1.063 173 Y CB 2.722 40.910 38.460 -0.454 0.000 1.272 173 Y HN 0.791 nan 8.280 nan 0.000 0.477 174 S N 1.836 117.404 115.700 -0.220 0.000 2.595 174 S HA 0.823 5.293 4.470 0.000 0.000 0.281 174 S C -1.278 173.360 174.600 0.062 0.000 1.117 174 S CA -0.838 57.327 58.200 -0.059 0.000 0.873 174 S CB 1.888 65.069 63.200 -0.032 0.000 1.108 174 S HN 0.587 nan 8.310 nan 0.000 0.477 175 M N 0.031 119.699 119.600 0.113 0.000 2.569 175 M HA 0.808 5.288 4.480 0.000 0.000 0.279 175 M C -1.032 175.249 176.300 -0.033 0.000 1.253 175 M CA -0.451 54.722 55.300 -0.210 0.000 0.867 175 M CB 1.897 33.969 32.600 -0.881 0.000 1.727 175 M HN 0.375 nan 8.290 nan 0.000 0.467 176 S N 0.792 116.470 115.700 -0.036 0.000 2.500 176 S HA 0.851 5.321 4.470 0.000 0.000 0.301 176 S C -1.489 173.146 174.600 0.058 0.000 1.092 176 S CA -0.454 57.851 58.200 0.176 0.000 1.030 176 S CB 1.512 64.906 63.200 0.323 0.000 1.031 176 S HN 0.952 nan 8.310 nan 0.000 0.483 177 S N 2.794 118.573 115.700 0.131 0.000 2.605 177 S HA 0.678 5.148 4.470 0.000 0.000 0.308 177 S C -1.136 173.651 174.600 0.311 0.000 1.113 177 S CA -0.379 57.961 58.200 0.233 0.000 1.049 177 S CB 1.136 64.526 63.200 0.316 0.000 1.001 177 S HN 0.735 nan 8.310 nan 0.000 0.480 178 T N 5.153 119.796 114.554 0.148 0.000 2.809 178 T HA 0.435 4.785 4.350 0.000 0.000 0.284 178 T C -0.985 173.563 174.700 -0.253 0.000 0.992 178 T CA -0.395 61.685 62.100 -0.033 0.000 0.957 178 T CB 1.014 69.857 68.868 -0.040 0.000 0.942 178 T HN 0.532 nan 8.240 nan 0.000 0.439 179 L N 4.189 125.036 121.223 -0.626 0.000 2.265 179 L HA 0.580 4.921 4.340 0.000 0.000 0.289 179 L C -0.252 176.356 176.870 -0.437 0.000 1.033 179 L CA 0.191 54.580 54.840 -0.752 0.000 0.814 179 L CB 0.909 42.091 42.059 -1.462 0.000 1.203 179 L HN 0.531 nan 8.230 nan 0.000 0.423 180 T N 6.654 121.047 114.554 -0.268 0.000 2.771 180 T HA 0.684 5.034 4.350 0.000 0.000 0.281 180 T C -0.204 174.420 174.700 -0.127 0.000 0.982 180 T CA -0.253 61.738 62.100 -0.182 0.000 0.978 180 T CB 0.750 69.544 68.868 -0.124 0.000 0.930 180 T HN 0.483 nan 8.240 nan 0.000 0.447 181 L N 1.700 122.863 121.223 -0.100 0.000 2.277 181 L HA 0.678 5.019 4.340 0.000 0.000 0.254 181 L C 0.808 177.674 176.870 -0.007 0.000 1.044 181 L CA -1.411 53.416 54.840 -0.023 0.000 0.842 181 L CB 1.767 43.856 42.059 0.049 0.000 1.422 181 L HN 0.596 nan 8.230 nan 0.000 0.422 182 T N -3.404 111.172 114.554 0.037 0.000 2.849 182 T HA 0.171 4.521 4.350 0.000 0.000 0.284 182 T C 0.761 175.507 174.700 0.076 0.000 1.004 182 T CA -0.573 61.549 62.100 0.038 0.000 1.021 182 T CB 1.490 70.385 68.868 0.044 0.000 1.013 182 T HN 0.708 nan 8.240 nan 0.000 0.527 183 K N 0.347 120.785 120.400 0.062 0.000 2.103 183 K HA -0.186 4.134 4.320 0.000 0.000 0.207 183 K C 1.346 178.036 176.600 0.150 0.000 1.048 183 K CA 1.844 58.194 56.287 0.105 0.000 0.930 183 K CB -0.292 32.247 32.500 0.064 0.000 0.716 183 K HN 0.616 nan 8.250 nan 0.000 0.444 184 D N 0.833 121.293 120.400 0.100 0.000 2.097 184 D HA -0.151 4.489 4.640 0.000 0.000 0.195 184 D C 1.765 178.130 176.300 0.109 0.000 0.989 184 D CA 1.253 55.302 54.000 0.082 0.000 0.827 184 D CB -0.147 40.684 40.800 0.052 0.000 0.966 184 D HN 0.386 nan 8.370 nan 0.000 0.456 185 E N -0.406 119.884 120.200 0.149 0.000 2.058 185 E HA -0.215 4.135 4.350 0.000 0.000 0.194 185 E C 2.053 178.864 176.600 0.350 0.000 0.997 185 E CA 0.746 57.283 56.400 0.229 0.000 0.801 185 E CB -0.254 29.574 29.700 0.214 0.000 0.746 185 E HN 0.323 nan 8.360 nan 0.000 0.450 186 Y N 2.055 122.468 120.300 0.188 0.000 2.128 186 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 186 Y C 1.730 177.775 175.900 0.242 0.000 1.154 186 Y CA 1.780 60.009 58.100 0.214 0.000 1.149 186 Y CB 0.003 38.475 38.460 0.021 0.000 0.976 186 Y HN -0.018 nan 8.280 nan 0.000 0.505 187 E N -0.445 119.782 120.200 0.046 0.000 2.482 187 E HA -0.099 4.251 4.350 0.000 0.000 0.196 187 E C 2.024 178.583 176.600 -0.069 0.000 1.047 187 E CA 0.123 56.483 56.400 -0.066 0.000 0.869 187 E CB -0.037 29.678 29.700 0.026 0.000 0.836 187 E HN 0.417 nan 8.360 nan 0.000 0.520 188 R N 0.321 120.780 120.500 -0.068 0.000 2.246 188 R HA 0.007 4.347 4.340 0.000 0.000 0.199 188 R C 0.512 176.550 176.300 -0.437 0.000 0.984 188 R CA 0.448 56.405 56.100 -0.238 0.000 1.015 188 R CB 0.366 30.494 30.300 -0.287 0.000 0.930 188 R HN 0.147 nan 8.270 nan 0.000 0.475 189 H N -1.923 117.128 119.070 -0.033 0.000 2.754 189 H HA 0.169 4.725 4.556 0.000 0.000 0.352 189 H C -0.072 175.184 175.328 -0.121 0.000 1.213 189 H CA -0.647 55.337 56.048 -0.106 0.000 1.244 189 H CB 1.721 31.372 29.762 -0.185 0.000 1.843 189 H HN 0.035 nan 8.280 nan 0.000 0.587 190 N N -0.402 118.257 118.700 -0.070 0.000 2.594 190 N HA -0.062 4.678 4.740 0.000 0.000 0.237 190 N C -0.074 175.349 175.510 -0.145 0.000 1.057 190 N CA 0.207 53.222 53.050 -0.057 0.000 0.883 190 N CB 0.846 39.309 38.487 -0.041 0.000 1.538 190 N HN 0.279 nan 8.380 nan 0.000 0.451 191 S N 0.063 115.568 115.700 -0.326 0.000 2.475 191 S HA 0.404 4.874 4.470 0.000 0.000 0.281 191 S C -1.580 172.608 174.600 -0.687 0.000 1.198 191 S CA -0.415 57.567 58.200 -0.364 0.000 1.063 191 S CB 0.122 63.186 63.200 -0.226 0.000 0.972 191 S HN 0.220 nan 8.310 nan 0.000 0.486 192 Y N 2.254 122.299 120.300 -0.426 0.000 2.338 192 Y HA 0.511 5.061 4.550 0.000 0.000 0.333 192 Y C 0.530 176.269 175.900 -0.269 0.000 0.968 192 Y CA -0.613 57.274 58.100 -0.355 0.000 1.123 192 Y CB 2.223 40.332 38.460 -0.584 0.000 1.165 192 Y HN 0.679 nan 8.280 nan 0.000 0.452 193 T N 0.890 115.468 114.554 0.039 0.000 2.916 193 T HA 0.654 5.004 4.350 0.000 0.000 0.305 193 T C -1.015 173.572 174.700 -0.188 0.000 1.119 193 T CA -0.790 61.278 62.100 -0.054 0.000 1.008 193 T CB 0.617 69.427 68.868 -0.097 0.000 1.129 193 T HN 0.852 nan 8.240 nan 0.000 0.480 194 c N 2.368 120.706 118.600 -0.437 0.000 2.379 194 c HA 0.845 5.416 4.570 0.000 0.000 0.323 194 c C -0.292 173.531 174.090 -0.445 0.000 1.262 194 c CA -0.765 55.076 56.329 -0.814 0.000 1.581 194 c CB 0.081 41.795 42.510 -1.328 0.000 2.221 194 c HN 0.996 nan 8.230 nan 0.000 0.497 195 E N 1.826 121.805 120.200 -0.368 0.000 2.145 195 E HA 0.579 4.930 4.350 0.000 0.000 0.270 195 E C -0.441 176.033 176.600 -0.210 0.000 0.906 195 E CA -0.267 55.998 56.400 -0.225 0.000 0.761 195 E CB 1.983 31.593 29.700 -0.151 0.000 1.116 195 E HN 0.939 nan 8.360 nan 0.000 0.408 196 A N 3.101 125.814 122.820 -0.177 0.000 2.249 196 A HA 0.381 4.702 4.320 0.000 0.000 0.314 196 A C -0.193 177.334 177.584 -0.094 0.000 1.290 196 A CA -0.528 51.412 52.037 -0.161 0.000 0.893 196 A CB 0.649 19.530 19.000 -0.199 0.000 1.165 196 A HN 0.478 nan 8.150 nan 0.000 0.530 197 T N 3.664 118.181 114.554 -0.061 0.000 2.744 197 T HA 0.457 4.808 4.350 0.000 0.000 0.291 197 T C -0.471 174.253 174.700 0.041 0.000 0.957 197 T CA 0.116 62.206 62.100 -0.016 0.000 1.002 197 T CB 0.013 68.870 68.868 -0.019 0.000 0.919 197 T HN 0.713 nan 8.240 nan 0.000 0.468 198 H N 2.071 121.095 119.070 -0.077 0.000 2.930 198 H HA 0.225 4.782 4.556 0.000 0.000 0.371 198 H C 0.561 175.873 175.328 -0.028 0.000 1.169 198 H CA -0.818 55.189 56.048 -0.068 0.000 1.157 198 H CB 1.731 31.430 29.762 -0.104 0.000 1.789 198 H HN 0.585 nan 8.280 nan 0.000 0.547 199 K N 0.346 120.498 120.400 -0.413 0.000 2.442 199 K HA -0.084 4.237 4.320 0.000 0.000 0.198 199 K C 1.176 177.723 176.600 -0.089 0.000 1.044 199 K CA 1.854 58.004 56.287 -0.228 0.000 0.948 199 K CB -0.142 32.206 32.500 -0.253 0.000 0.762 199 K HN 0.454 nan 8.250 nan 0.000 0.472 200 T N -2.781 111.790 114.554 0.028 0.000 3.118 200 T HA 0.008 4.358 4.350 0.000 0.000 0.260 200 T C 0.614 175.371 174.700 0.095 0.000 1.139 200 T CA 0.106 62.294 62.100 0.147 0.000 1.085 200 T CB 0.055 69.115 68.868 0.320 0.000 0.934 200 T HN 0.167 nan 8.240 nan 0.000 0.518 201 S N 0.384 116.124 115.700 0.066 0.000 2.546 201 S HA 0.441 4.912 4.470 0.000 0.000 0.272 201 S C 1.085 175.694 174.600 0.016 0.000 1.140 201 S CA -0.120 58.103 58.200 0.039 0.000 0.920 201 S CB 1.698 64.922 63.200 0.039 0.000 1.083 201 S HN 0.366 nan 8.310 nan 0.000 0.476 202 T N 0.866 115.425 114.554 0.009 0.000 2.867 202 T HA 0.065 4.416 4.350 0.000 0.000 0.268 202 T C 0.879 175.576 174.700 -0.004 0.000 1.057 202 T CA 1.111 63.210 62.100 -0.000 0.000 1.136 202 T CB -0.499 68.369 68.868 -0.000 0.000 0.874 202 T HN 0.830 nan 8.240 nan 0.000 0.466 203 S N 2.059 117.757 115.700 -0.003 0.000 2.503 203 S HA 0.650 5.120 4.470 0.000 0.000 0.301 203 S C -3.008 171.585 174.600 -0.013 0.000 1.087 203 S CA -1.867 56.327 58.200 -0.010 0.000 1.042 203 S CB 1.984 65.177 63.200 -0.011 0.000 1.043 203 S HN 0.189 nan 8.310 nan 0.000 0.489 204 P HA 0.253 nan 4.420 nan 0.000 0.272 204 P C -0.621 176.653 177.300 -0.045 0.000 1.223 204 P CA -0.401 62.677 63.100 -0.037 0.000 0.784 204 P CB 0.474 32.142 31.700 -0.052 0.000 0.923 205 I N 1.692 122.227 120.570 -0.057 0.000 2.416 205 I HA 0.143 4.313 4.170 0.000 0.000 0.288 205 I C 0.213 176.278 176.117 -0.088 0.000 1.051 205 I CA -0.540 60.722 61.300 -0.062 0.000 1.375 205 I CB 1.031 38.990 38.000 -0.067 0.000 1.407 205 I HN 0.027 nan 8.210 nan 0.000 0.516 206 V N 7.076 126.945 119.914 -0.076 0.000 2.495 206 V HA 0.468 4.588 4.120 0.000 0.000 0.298 206 V C -0.134 175.912 176.094 -0.080 0.000 1.031 206 V CA -0.820 61.425 62.300 -0.091 0.000 0.871 206 V CB 1.737 33.515 31.823 -0.075 0.000 0.988 206 V HN 0.535 nan 8.190 nan 0.000 0.432 207 K N 2.481 122.821 120.400 -0.101 0.000 2.397 207 K HA 0.819 5.139 4.320 0.000 0.000 0.253 207 K C -0.616 175.956 176.600 -0.047 0.000 0.932 207 K CA -0.299 55.947 56.287 -0.069 0.000 0.795 207 K CB 2.088 34.536 32.500 -0.086 0.000 1.159 207 K HN 0.756 nan 8.250 nan 0.000 0.424 208 S N 2.087 117.793 115.700 0.010 0.000 2.625 208 S HA 0.846 5.316 4.470 0.000 0.000 0.271 208 S C -1.855 172.834 174.600 0.148 0.000 1.161 208 S CA -0.741 57.473 58.200 0.023 0.000 0.820 208 S CB 0.730 63.905 63.200 -0.043 0.000 1.137 208 S HN 0.426 nan 8.310 nan 0.000 0.470 209 F N 0.324 120.330 119.950 0.093 0.000 2.654 209 F HA 0.662 5.189 4.527 0.000 0.000 0.308 209 F C -1.358 174.527 175.800 0.141 0.000 1.108 209 F CA -0.918 57.139 58.000 0.095 0.000 0.957 209 F CB 0.839 39.894 39.000 0.091 0.000 1.309 209 F HN 0.562 nan 8.300 nan 0.000 0.446 210 N N 2.282 121.166 118.700 0.307 0.000 2.392 210 N HA 0.407 5.148 4.740 0.000 0.000 0.283 210 N C 0.428 176.149 175.510 0.352 0.000 1.003 210 N CA -0.976 52.192 53.050 0.197 0.000 0.892 210 N CB 2.240 40.786 38.487 0.099 0.000 1.193 210 N HN 0.606 nan 8.380 nan 0.000 0.487 211 R N 1.426 122.120 120.500 0.324 0.000 2.080 211 R HA -0.164 4.176 4.340 0.000 0.000 0.236 211 R C 1.450 177.841 176.300 0.152 0.000 1.137 211 R CA 1.680 57.946 56.100 0.277 0.000 0.943 211 R CB -0.212 30.157 30.300 0.115 0.000 0.846 211 R HN 0.665 nan 8.270 nan 0.000 0.431 212 N N 0.623 119.381 118.700 0.095 0.000 2.609 212 N HA -0.153 4.587 4.740 0.000 0.000 0.190 212 N C 0.534 176.084 175.510 0.066 0.000 1.157 212 N CA 1.086 54.173 53.050 0.061 0.000 0.918 212 N CB -0.105 38.403 38.487 0.034 0.000 0.978 212 N HN 0.396 nan 8.380 nan 0.000 0.448 213 E N -0.798 119.458 120.200 0.095 0.000 2.472 213 E HA 0.137 4.488 4.350 0.000 0.000 0.196 213 E C -0.035 176.611 176.600 0.077 0.000 1.033 213 E CA -0.214 56.235 56.400 0.082 0.000 0.886 213 E CB 0.360 30.118 29.700 0.096 0.000 0.944 213 E HN 0.329 nan 8.360 nan 0.000 0.492 214 C N 0.000 119.353 119.300 0.089 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.058 0.000 1.963 214 C CB 0.000 27.779 27.740 0.064 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568