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 2jki_1_C DATA FIRST_RESID 4 DATA SEQUENCE ETETFAFQAE INQLLSLIIN TFYSNKEIFL RELISNSSDA LDKIRFESLT DATA SEQUENCE DKSKLDAQPE LFIHIIPDKA TSTLTIVDSG IGMTKSDLVN NLGTIARSGT DATA SEQUENCE KEFMEALAAG ADVSMIGQFG VGFYSAYLVA ERVVVTTKHN DDEQYVWESQ DATA SEQUENCE AGGSFTVTRD TSGEQLGRGT KMVLYLKDDQ MEYLEERRIK DLVKRHSEFI DATA SEQUENCE SYPISLWTEK TTEK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.001 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.703 29.700 0.004 0.000 0.812 5 T N -0.454 114.111 114.554 0.017 0.000 2.827 5 T HA 0.512 4.862 4.350 -0.000 0.000 0.328 5 T C -1.774 172.906 174.700 -0.032 0.000 1.598 5 T CA -0.583 61.533 62.100 0.026 0.000 1.043 5 T CB 1.686 70.560 68.868 0.009 0.000 1.447 5 T HN 0.363 nan 8.240 nan 0.000 0.491 6 E N 0.294 120.461 120.200 -0.054 0.000 2.343 6 E HA 0.665 5.015 4.350 -0.000 0.000 0.270 6 E C -1.306 175.039 176.600 -0.426 0.000 0.895 6 E CA -0.790 55.458 56.400 -0.254 0.000 0.767 6 E CB 2.381 31.937 29.700 -0.240 0.000 1.248 6 E HN 0.717 nan 8.360 nan 0.000 0.440 7 T N 2.756 116.900 114.554 -0.684 0.000 2.824 7 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 7 T C -1.353 172.740 174.700 -1.012 0.000 0.993 7 T CA -0.416 61.276 62.100 -0.680 0.000 0.967 7 T CB 0.188 68.813 68.868 -0.404 0.000 0.960 7 T HN 0.243 nan 8.240 nan 0.000 0.441 8 F N 1.251 120.743 119.950 -0.763 0.000 2.561 8 F HA 0.768 5.295 4.527 -0.000 0.000 0.321 8 F C 0.354 175.732 175.800 -0.703 0.000 1.065 8 F CA -1.343 56.216 58.000 -0.735 0.000 0.934 8 F CB 1.382 39.837 39.000 -0.908 0.000 1.215 8 F HN 0.574 nan 8.300 nan 0.000 0.471 9 A N 1.735 124.461 122.820 -0.156 0.000 2.305 9 A HA 0.693 5.013 4.320 -0.000 0.000 0.322 9 A C -0.958 176.681 177.584 0.091 0.000 1.187 9 A CA -0.529 51.459 52.037 -0.082 0.000 0.825 9 A CB 0.073 19.068 19.000 -0.009 0.000 1.164 9 A HN 0.519 nan 8.150 nan 0.000 0.498 10 F N 0.938 121.062 119.950 0.289 0.000 2.607 10 F HA 0.184 4.711 4.527 -0.000 0.000 0.374 10 F C 1.308 177.212 175.800 0.173 0.000 1.104 10 F CA 0.916 59.094 58.000 0.298 0.000 1.296 10 F CB 0.467 39.599 39.000 0.219 0.000 1.085 10 F HN 0.766 nan 8.300 nan 0.000 0.584 11 Q N 3.225 123.245 119.800 0.366 0.000 2.386 11 Q HA 0.240 4.580 4.340 -0.000 0.000 0.282 11 Q C 0.991 177.084 176.000 0.155 0.000 1.050 11 Q CA 0.415 56.344 55.803 0.209 0.000 0.918 11 Q CB 1.057 29.896 28.738 0.167 0.000 1.266 11 Q HN 0.774 nan 8.270 nan 0.000 0.423 12 A N 3.215 126.097 122.820 0.102 0.000 1.863 12 A HA -0.362 3.958 4.320 -0.000 0.000 0.218 12 A C 1.838 179.444 177.584 0.036 0.000 1.233 12 A CA 2.284 54.360 52.037 0.065 0.000 0.655 12 A CB -1.263 17.764 19.000 0.045 0.000 0.839 12 A HN 0.990 nan 8.150 nan 0.000 0.454 13 E N -0.502 119.712 120.200 0.023 0.000 2.086 13 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 13 E C 1.831 178.402 176.600 -0.048 0.000 1.012 13 E CA 1.760 58.156 56.400 -0.007 0.000 0.812 13 E CB -0.322 29.379 29.700 0.001 0.000 0.743 13 E HN 0.697 nan 8.360 nan 0.000 0.453 14 I N 0.638 121.174 120.570 -0.056 0.000 2.315 14 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 14 I C 1.958 177.931 176.117 -0.240 0.000 1.117 14 I CA 0.517 61.696 61.300 -0.202 0.000 1.404 14 I CB -0.269 37.610 38.000 -0.202 0.000 1.071 14 I HN 0.164 nan 8.210 nan 0.000 0.419 15 N N 0.899 119.550 118.700 -0.082 0.000 2.104 15 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 15 N C 1.853 177.310 175.510 -0.088 0.000 1.024 15 N CA 1.488 54.498 53.050 -0.068 0.000 0.853 15 N CB -0.222 38.298 38.487 0.054 0.000 1.008 15 N HN 0.472 nan 8.380 nan 0.000 0.424 16 Q N 0.061 119.823 119.800 -0.063 0.000 2.050 16 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 16 Q C 2.060 178.016 176.000 -0.073 0.000 0.980 16 Q CA 0.919 56.689 55.803 -0.055 0.000 0.840 16 Q CB -0.192 28.520 28.738 -0.044 0.000 0.898 16 Q HN 0.215 nan 8.270 nan 0.000 0.424 17 L N 0.738 121.900 121.223 -0.102 0.000 1.994 17 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 17 L C 2.001 178.814 176.870 -0.094 0.000 1.071 17 L CA 1.636 56.424 54.840 -0.086 0.000 0.745 17 L CB -0.590 41.407 42.059 -0.103 0.000 0.892 17 L HN 0.219 nan 8.230 nan 0.000 0.431 18 L N -1.062 120.039 121.223 -0.203 0.000 2.129 18 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 18 L C 2.707 179.519 176.870 -0.097 0.000 1.087 18 L CA 1.568 56.286 54.840 -0.203 0.000 0.757 18 L CB -0.625 41.200 42.059 -0.390 0.000 0.896 18 L HN 0.437 nan 8.230 nan 0.000 0.434 19 S N -0.173 115.485 115.700 -0.071 0.000 2.338 19 S HA -0.139 4.331 4.470 -0.000 0.000 0.218 19 S C 2.000 176.614 174.600 0.024 0.000 1.032 19 S CA 0.958 59.144 58.200 -0.023 0.000 0.999 19 S CB -0.233 62.954 63.200 -0.021 0.000 0.905 19 S HN 0.294 nan 8.310 nan 0.000 0.439 20 L N 1.350 122.590 121.223 0.028 0.000 2.034 20 L HA -0.209 4.131 4.340 -0.000 0.000 0.217 20 L C 2.377 179.382 176.870 0.225 0.000 1.077 20 L CA 1.249 56.146 54.840 0.095 0.000 0.769 20 L CB -0.644 41.446 42.059 0.051 0.000 0.890 20 L HN 0.395 nan 8.230 nan 0.000 0.435 21 I N -0.563 120.102 120.570 0.158 0.000 2.179 21 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 21 I C 2.354 178.600 176.117 0.215 0.000 1.088 21 I CA 1.778 63.191 61.300 0.189 0.000 1.357 21 I CB -0.743 37.329 38.000 0.121 0.000 1.051 21 I HN 0.259 nan 8.210 nan 0.000 0.409 22 I N 0.008 120.659 120.570 0.134 0.000 3.793 22 I HA -0.016 4.154 4.170 -0.000 0.000 0.315 22 I C 1.462 177.642 176.117 0.104 0.000 1.275 22 I CA 0.469 61.841 61.300 0.119 0.000 1.214 22 I CB -0.086 37.958 38.000 0.074 0.000 1.018 22 I HN 0.147 nan 8.210 nan 0.000 0.439 23 N N -0.477 118.281 118.700 0.097 0.000 2.257 23 N HA 0.153 4.893 4.740 -0.000 0.000 0.200 23 N C 0.032 175.566 175.510 0.040 0.000 1.163 23 N CA 0.268 53.355 53.050 0.061 0.000 0.891 23 N CB 0.699 39.207 38.487 0.035 0.000 1.067 23 N HN 0.090 nan 8.380 nan 0.000 0.497 24 T N 0.875 115.441 114.554 0.020 0.000 2.875 24 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 24 T C -0.472 174.141 174.700 -0.145 0.000 0.995 24 T CA -0.479 61.524 62.100 -0.161 0.000 1.060 24 T CB 1.148 69.706 68.868 -0.516 0.000 0.967 24 T HN 0.028 nan 8.240 nan 0.000 0.476 25 F N 4.304 124.103 119.950 -0.252 0.000 2.404 25 F HA 0.477 5.004 4.527 0.000 0.000 0.359 25 F C -1.048 174.625 175.800 -0.212 0.000 1.134 25 F CA -0.880 57.041 58.000 -0.131 0.000 1.160 25 F CB -0.143 38.818 39.000 -0.065 0.000 1.186 25 F HN 0.488 nan 8.300 nan 0.000 0.526 26 Y N 3.363 123.347 120.300 -0.527 0.000 2.488 26 Y HA 0.307 4.857 4.550 0.000 0.000 0.325 26 Y C 1.451 176.915 175.900 -0.727 0.000 1.204 26 Y CA -0.404 57.420 58.100 -0.461 0.000 1.229 26 Y CB 1.721 40.070 38.460 -0.185 0.000 1.274 26 Y HN 0.565 nan 8.280 nan 0.000 0.493 27 S N -0.096 115.466 115.700 -0.229 0.000 2.387 27 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 27 S C 0.556 175.127 174.600 -0.049 0.000 1.041 27 S CA 0.452 58.535 58.200 -0.195 0.000 0.959 27 S CB -0.057 63.126 63.200 -0.028 0.000 0.843 27 S HN 0.610 nan 8.310 nan 0.000 0.488 28 N N 2.229 120.937 118.700 0.014 0.000 3.259 28 N HA 0.154 4.894 4.740 -0.000 0.000 0.308 28 N C 0.335 175.869 175.510 0.040 0.000 1.334 28 N CA 0.030 53.105 53.050 0.042 0.000 1.202 28 N CB 0.343 38.858 38.487 0.046 0.000 1.485 28 N HN 0.397 nan 8.380 nan 0.000 0.549 29 K N 0.619 121.057 120.400 0.064 0.000 2.283 29 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 29 K C 1.016 177.677 176.600 0.101 0.000 1.048 29 K CA 0.937 57.273 56.287 0.081 0.000 0.948 29 K CB 0.236 32.801 32.500 0.108 0.000 0.742 29 K HN 0.382 nan 8.250 nan 0.000 0.458 30 E N 1.371 121.620 120.200 0.082 0.000 2.333 30 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 30 E C 1.509 177.913 176.600 -0.326 0.000 1.007 30 E CA 0.836 57.190 56.400 -0.077 0.000 0.845 30 E CB -0.719 29.030 29.700 0.082 0.000 0.766 30 E HN 0.435 nan 8.360 nan 0.000 0.507 31 I N -0.721 119.729 120.570 -0.201 0.000 3.334 31 I HA -0.003 4.167 4.170 -0.000 0.000 0.282 31 I C 1.796 177.730 176.117 -0.305 0.000 1.313 31 I CA 0.120 61.245 61.300 -0.292 0.000 1.396 31 I CB -1.149 36.775 38.000 -0.127 0.000 1.054 31 I HN 0.125 nan 8.210 nan 0.000 0.495 32 F N 0.716 120.501 119.950 -0.276 0.000 2.134 32 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 32 F C 1.957 177.596 175.800 -0.268 0.000 1.097 32 F CA 1.293 59.130 58.000 -0.272 0.000 1.264 32 F CB -1.046 37.771 39.000 -0.305 0.000 1.001 32 F HN 0.157 nan 8.300 nan 0.000 0.479 33 L N 1.097 121.380 121.223 -1.567 0.000 2.131 33 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 33 L C 2.777 179.338 176.870 -0.515 0.000 1.092 33 L CA 1.642 55.847 54.840 -1.058 0.000 0.759 33 L CB -0.875 40.536 42.059 -1.080 0.000 0.903 33 L HN 0.314 nan 8.230 nan 0.000 0.435 34 R N -0.670 119.529 120.500 -0.501 0.000 2.070 34 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 34 R C 2.023 178.211 176.300 -0.187 0.000 1.137 34 R CA 1.606 57.526 56.100 -0.299 0.000 0.945 34 R CB -0.208 29.916 30.300 -0.293 0.000 0.845 34 R HN 0.338 nan 8.270 nan 0.000 0.430 35 E N 0.726 120.815 120.200 -0.185 0.000 2.153 35 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 35 E C 2.063 178.599 176.600 -0.107 0.000 0.988 35 E CA 0.897 57.223 56.400 -0.124 0.000 0.811 35 E CB -0.059 29.574 29.700 -0.111 0.000 0.746 35 E HN 0.453 nan 8.360 nan 0.000 0.466 36 L N 0.060 121.211 121.223 -0.121 0.000 2.068 36 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 36 L C 2.564 179.385 176.870 -0.083 0.000 1.076 36 L CA 0.631 55.418 54.840 -0.087 0.000 0.753 36 L CB -0.342 41.679 42.059 -0.064 0.000 0.910 36 L HN 0.081 nan 8.230 nan 0.000 0.439 37 I N -0.502 120.010 120.570 -0.097 0.000 2.264 37 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 37 I C 2.866 178.953 176.117 -0.050 0.000 1.111 37 I CA 1.430 62.691 61.300 -0.065 0.000 1.382 37 I CB -0.087 37.877 38.000 -0.060 0.000 1.060 37 I HN 0.288 nan 8.210 nan 0.000 0.418 38 S N 1.289 116.955 115.700 -0.056 0.000 2.335 38 S HA -0.204 4.266 4.470 -0.000 0.000 0.216 38 S C 1.837 176.404 174.600 -0.056 0.000 1.032 38 S CA 1.788 59.964 58.200 -0.041 0.000 1.000 38 S CB -0.301 62.870 63.200 -0.048 0.000 0.928 38 S HN 0.394 nan 8.310 nan 0.000 0.434 39 N N 1.167 119.824 118.700 -0.071 0.000 2.334 39 N HA -0.048 4.692 4.740 -0.000 0.000 0.187 39 N C 1.828 177.279 175.510 -0.099 0.000 1.016 39 N CA 1.168 54.169 53.050 -0.083 0.000 0.879 39 N CB -0.755 37.685 38.487 -0.078 0.000 0.965 39 N HN 0.390 nan 8.380 nan 0.000 0.438 40 S N -0.744 114.897 115.700 -0.097 0.000 2.406 40 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 40 S C 2.022 176.523 174.600 -0.165 0.000 1.030 40 S CA 0.804 58.926 58.200 -0.130 0.000 0.958 40 S CB -0.249 62.881 63.200 -0.116 0.000 0.811 40 S HN 0.422 nan 8.310 nan 0.000 0.489 41 S N 1.780 117.417 115.700 -0.105 0.000 2.351 41 S HA -0.182 4.288 4.470 -0.000 0.000 0.220 41 S C 1.476 176.031 174.600 -0.074 0.000 1.035 41 S CA 1.998 60.153 58.200 -0.076 0.000 1.031 41 S CB -0.877 62.370 63.200 0.078 0.000 0.928 41 S HN 0.503 nan 8.310 nan 0.000 0.433 42 D N 1.701 122.075 120.400 -0.044 0.000 2.191 42 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 42 D C 2.104 178.357 176.300 -0.079 0.000 1.003 42 D CA 1.555 55.528 54.000 -0.046 0.000 0.867 42 D CB -0.751 40.012 40.800 -0.062 0.000 0.926 42 D HN 0.557 nan 8.370 nan 0.000 0.450 43 A N 0.033 122.779 122.820 -0.124 0.000 1.929 43 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 43 A C 2.370 179.861 177.584 -0.156 0.000 1.176 43 A CA 0.606 52.560 52.037 -0.139 0.000 0.628 43 A CB -0.577 18.325 19.000 -0.162 0.000 0.816 43 A HN 0.196 nan 8.150 nan 0.000 0.444 44 L N -0.402 120.668 121.223 -0.256 0.000 2.027 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 44 L C 2.124 178.925 176.870 -0.115 0.000 1.074 44 L CA 1.341 55.964 54.840 -0.362 0.000 0.745 44 L CB -0.643 40.828 42.059 -0.980 0.000 0.898 44 L HN 0.288 nan 8.230 nan 0.000 0.433 45 D N 0.441 120.852 120.400 0.018 0.000 2.133 45 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 45 D C 2.142 178.507 176.300 0.109 0.000 1.001 45 D CA 1.477 55.567 54.000 0.151 0.000 0.844 45 D CB -0.135 40.730 40.800 0.108 0.000 0.944 45 D HN 0.312 nan 8.370 nan 0.000 0.447 46 K N -0.100 120.326 120.400 0.043 0.000 2.002 46 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 46 K C 2.154 178.822 176.600 0.113 0.000 1.048 46 K CA 0.569 56.897 56.287 0.069 0.000 0.930 46 K CB -0.235 32.268 32.500 0.006 0.000 0.714 46 K HN 0.055 nan 8.250 nan 0.000 0.438 47 I N 1.562 122.165 120.570 0.055 0.000 2.567 47 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 47 I C 2.251 178.410 176.117 0.071 0.000 1.184 47 I CA 1.119 62.452 61.300 0.055 0.000 1.451 47 I CB -0.236 37.769 38.000 0.008 0.000 1.089 47 I HN 0.071 nan 8.210 nan 0.000 0.441 48 R N -0.631 119.932 120.500 0.106 0.000 2.057 48 R HA -0.187 4.153 4.340 -0.000 0.000 0.229 48 R C 2.440 178.822 176.300 0.137 0.000 1.136 48 R CA 1.651 57.828 56.100 0.128 0.000 0.952 48 R CB -0.629 29.784 30.300 0.188 0.000 0.848 48 R HN 0.334 nan 8.270 nan 0.000 0.430 49 F N 2.042 122.013 119.950 0.034 0.000 2.095 49 F HA -0.202 4.326 4.527 0.001 0.000 0.298 49 F C 1.918 177.728 175.800 0.017 0.000 1.104 49 F CA 1.802 59.816 58.000 0.023 0.000 1.232 49 F CB -0.035 38.976 39.000 0.018 0.000 0.987 49 F HN 0.127 nan 8.300 nan 0.000 0.475 50 E N -0.506 119.732 120.200 0.063 0.000 2.331 50 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 50 E C 2.068 178.610 176.600 -0.097 0.000 1.008 50 E CA 1.174 57.551 56.400 -0.039 0.000 0.843 50 E CB -0.216 29.521 29.700 0.062 0.000 0.761 50 E HN 0.492 nan 8.360 nan 0.000 0.507 51 S N -0.456 115.201 115.700 -0.071 0.000 2.524 51 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 51 S C 1.852 176.404 174.600 -0.081 0.000 0.986 51 S CA -0.283 57.885 58.200 -0.054 0.000 0.911 51 S CB 0.007 63.203 63.200 -0.008 0.000 0.805 51 S HN 0.150 nan 8.310 nan 0.000 0.501 52 L N 1.976 123.115 121.223 -0.140 0.000 2.083 52 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 52 L C 1.524 178.313 176.870 -0.135 0.000 1.083 52 L CA 1.543 56.300 54.840 -0.138 0.000 0.752 52 L CB -0.964 40.970 42.059 -0.209 0.000 0.899 52 L HN 0.569 nan 8.230 nan 0.000 0.433 53 T N -3.835 110.614 114.554 -0.174 0.000 3.327 53 T HA 0.321 4.671 4.350 -0.000 0.000 0.244 53 T C -0.318 174.325 174.700 -0.094 0.000 1.074 53 T CA -0.468 61.553 62.100 -0.132 0.000 1.156 53 T CB 0.300 69.070 68.868 -0.163 0.000 1.087 53 T HN 0.106 nan 8.240 nan 0.000 0.575 54 D N 0.029 120.387 120.400 -0.071 0.000 3.362 54 D HA 0.078 4.718 4.640 -0.000 0.000 0.146 54 D C 1.042 177.320 176.300 -0.036 0.000 1.058 54 D CA 0.356 54.327 54.000 -0.048 0.000 1.815 54 D CB -0.555 40.216 40.800 -0.048 0.000 0.821 54 D HN 0.311 nan 8.370 nan 0.000 0.843 55 K N 0.002 120.385 120.400 -0.029 0.000 2.293 55 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 55 K C 1.748 178.341 176.600 -0.012 0.000 1.045 55 K CA 2.057 58.333 56.287 -0.017 0.000 0.933 55 K CB -0.818 31.675 32.500 -0.012 0.000 0.736 55 K HN 0.496 nan 8.250 nan 0.000 0.463 56 S N -0.306 115.384 115.700 -0.016 0.000 2.660 56 S HA 0.007 4.477 4.470 -0.000 0.000 0.223 56 S C 1.737 176.327 174.600 -0.016 0.000 0.963 56 S CA 0.473 58.665 58.200 -0.013 0.000 0.932 56 S CB 0.148 63.339 63.200 -0.015 0.000 0.775 56 S HN 0.413 nan 8.310 nan 0.000 0.531 57 K N 1.170 121.559 120.400 -0.017 0.000 2.103 57 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 57 K C 1.104 177.696 176.600 -0.015 0.000 1.052 57 K CA 0.821 57.097 56.287 -0.019 0.000 0.945 57 K CB -0.483 32.008 32.500 -0.015 0.000 0.722 57 K HN 0.460 nan 8.250 nan 0.000 0.443 58 L N 0.664 121.884 121.223 -0.004 0.000 2.653 58 L HA 0.105 4.445 4.340 -0.000 0.000 0.231 58 L C 1.026 177.901 176.870 0.009 0.000 1.153 58 L CA 0.322 55.165 54.840 0.004 0.000 0.933 58 L CB -0.144 41.925 42.059 0.017 0.000 1.175 58 L HN -0.103 nan 8.230 nan 0.000 0.473 59 D N 1.457 121.857 120.400 0.001 0.000 2.133 59 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 59 D C 2.330 178.634 176.300 0.007 0.000 0.997 59 D CA 1.589 55.592 54.000 0.004 0.000 0.840 59 D CB 0.047 40.846 40.800 -0.003 0.000 0.947 59 D HN 0.359 nan 8.370 nan 0.000 0.452 60 A N -0.939 121.881 122.820 -0.001 0.000 2.076 60 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 60 A C 1.073 178.668 177.584 0.019 0.000 1.160 60 A CA 1.249 53.287 52.037 0.002 0.000 0.653 60 A CB 0.096 19.089 19.000 -0.011 0.000 0.801 60 A HN 0.169 nan 8.150 nan 0.000 0.455 61 Q N -2.136 117.682 119.800 0.029 0.000 2.997 61 Q HA 0.109 4.449 4.340 -0.000 0.000 0.205 61 Q C -2.798 173.244 176.000 0.070 0.000 0.797 61 Q CA -0.614 55.225 55.803 0.059 0.000 1.218 61 Q CB 1.106 29.886 28.738 0.069 0.000 1.630 61 Q HN 0.248 nan 8.270 nan 0.000 0.582 62 P HA 0.071 nan 4.420 nan 0.000 0.240 62 P C -0.292 177.069 177.300 0.103 0.000 1.190 62 P CA 0.562 63.705 63.100 0.071 0.000 0.781 62 P CB 0.542 32.277 31.700 0.059 0.000 0.931 63 E N 0.484 120.781 120.200 0.162 0.000 2.200 63 E HA 0.268 4.617 4.350 -0.000 0.000 0.283 63 E C -0.301 176.462 176.600 0.272 0.000 1.015 63 E CA -0.571 55.969 56.400 0.233 0.000 0.819 63 E CB 0.909 30.773 29.700 0.274 0.000 1.081 63 E HN 0.120 nan 8.360 nan 0.000 0.397 64 L N 6.004 127.347 121.223 0.200 0.000 2.295 64 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 64 L C -0.407 176.560 176.870 0.161 0.000 1.079 64 L CA -0.292 54.597 54.840 0.081 0.000 0.830 64 L CB -0.732 41.431 42.059 0.172 0.000 1.200 64 L HN 0.489 nan 8.230 nan 0.000 0.438 65 F N 2.658 122.554 119.950 -0.090 0.000 2.685 65 F HA 0.771 5.298 4.527 -0.000 0.000 0.315 65 F C -1.191 174.493 175.800 -0.193 0.000 1.126 65 F CA -1.284 56.661 58.000 -0.092 0.000 0.950 65 F CB 1.474 40.406 39.000 -0.113 0.000 1.360 65 F HN 0.039 nan 8.300 nan 0.000 0.469 66 I N 2.493 123.155 120.570 0.153 0.000 2.478 66 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 66 I C -1.354 174.987 176.117 0.372 0.000 1.042 66 I CA -0.625 60.734 61.300 0.098 0.000 1.067 66 I CB 1.746 39.782 38.000 0.060 0.000 1.233 66 I HN 0.571 nan 8.210 nan 0.000 0.431 67 H N 6.500 125.788 119.070 0.362 0.000 2.495 67 H HA 0.600 5.156 4.556 -0.000 0.000 0.348 67 H C -0.589 174.881 175.328 0.237 0.000 1.113 67 H CA -0.759 55.508 56.048 0.364 0.000 1.195 67 H CB 2.250 32.239 29.762 0.379 0.000 1.521 67 H HN 0.390 nan 8.280 nan 0.000 0.509 68 I N 4.459 125.242 120.570 0.356 0.000 2.389 68 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 68 I C -0.158 176.091 176.117 0.220 0.000 0.999 68 I CA -0.416 61.015 61.300 0.219 0.000 1.129 68 I CB 1.399 39.486 38.000 0.145 0.000 1.288 68 I HN 0.344 nan 8.210 nan 0.000 0.444 69 I N 8.000 128.671 120.570 0.168 0.000 2.521 69 I HA 0.294 4.464 4.170 -0.000 0.000 0.277 69 I C -2.601 173.574 176.117 0.096 0.000 1.054 69 I CA -1.687 59.702 61.300 0.149 0.000 1.117 69 I CB 1.789 39.858 38.000 0.115 0.000 1.217 69 I HN 0.256 nan 8.210 nan 0.000 0.469 70 P HA 0.208 nan 4.420 nan 0.000 0.291 70 P C -0.988 176.349 177.300 0.061 0.000 1.340 70 P CA -0.233 62.913 63.100 0.076 0.000 0.799 70 P CB 0.888 32.640 31.700 0.086 0.000 0.917 71 D N 3.334 123.759 120.400 0.042 0.000 2.428 71 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 71 D C 1.057 177.382 176.300 0.042 0.000 1.123 71 D CA -0.345 53.679 54.000 0.040 0.000 0.869 71 D CB 0.741 41.559 40.800 0.030 0.000 1.032 71 D HN -0.016 nan 8.370 nan 0.000 0.506 72 K N 2.653 123.080 120.400 0.045 0.000 2.063 72 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 72 K C 1.665 178.292 176.600 0.045 0.000 1.048 72 K CA 1.167 57.479 56.287 0.043 0.000 0.928 72 K CB -0.271 32.252 32.500 0.038 0.000 0.713 72 K HN 0.524 nan 8.250 nan 0.000 0.442 73 A N 1.400 124.247 122.820 0.045 0.000 1.841 73 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 73 A C 2.303 179.924 177.584 0.061 0.000 1.199 73 A CA 2.852 54.918 52.037 0.048 0.000 0.621 73 A CB -1.153 17.874 19.000 0.045 0.000 0.835 73 A HN 0.502 nan 8.150 nan 0.000 0.445 74 T N -3.875 110.722 114.554 0.070 0.000 3.113 74 T HA 0.230 4.580 4.350 -0.000 0.000 0.256 74 T C 0.576 175.346 174.700 0.117 0.000 1.131 74 T CA 0.880 63.043 62.100 0.106 0.000 1.074 74 T CB -0.288 68.656 68.868 0.126 0.000 0.944 74 T HN 0.757 nan 8.240 nan 0.000 0.516 75 S N 1.240 116.986 115.700 0.076 0.000 3.884 75 S HA -0.115 4.355 4.470 -0.000 0.000 0.374 75 S C 0.271 174.896 174.600 0.041 0.000 0.971 75 S CA 0.655 58.897 58.200 0.070 0.000 1.152 75 S CB -2.301 60.952 63.200 0.089 0.000 0.877 75 S HN 1.222 nan 8.310 nan 0.000 0.491 76 T N -0.768 113.777 114.554 -0.016 0.000 2.879 76 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 76 T C -0.603 174.060 174.700 -0.061 0.000 0.993 76 T CA -0.970 61.053 62.100 -0.128 0.000 0.975 76 T CB 1.718 70.398 68.868 -0.313 0.000 0.981 76 T HN 0.252 nan 8.240 nan 0.000 0.439 77 L N 3.511 124.707 121.223 -0.045 0.000 2.292 77 L HA 0.765 5.105 4.340 -0.000 0.000 0.284 77 L C 0.142 176.998 176.870 -0.024 0.000 1.065 77 L CA 0.379 55.230 54.840 0.019 0.000 0.806 77 L CB 1.316 43.437 42.059 0.105 0.000 1.175 77 L HN 1.077 nan 8.230 nan 0.000 0.431 78 T N 5.585 120.145 114.554 0.010 0.000 2.916 78 T HA 0.687 5.037 4.350 -0.000 0.000 0.298 78 T C -0.743 173.988 174.700 0.052 0.000 1.031 78 T CA -0.530 61.572 62.100 0.002 0.000 0.993 78 T CB 0.607 69.461 68.868 -0.023 0.000 1.045 78 T HN 0.463 nan 8.240 nan 0.000 0.454 79 I N 4.307 124.903 120.570 0.043 0.000 2.433 79 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 79 I C -0.495 175.649 176.117 0.044 0.000 1.001 79 I CA -1.346 59.989 61.300 0.059 0.000 1.119 79 I CB 2.010 40.028 38.000 0.031 0.000 1.289 79 I HN 0.533 nan 8.210 nan 0.000 0.438 80 V N 5.257 125.214 119.914 0.073 0.000 2.709 80 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 80 V C -1.643 174.399 176.094 -0.087 0.000 1.062 80 V CA -0.130 62.186 62.300 0.026 0.000 0.901 80 V CB 2.334 34.216 31.823 0.099 0.000 1.003 80 V HN 0.939 nan 8.190 nan 0.000 0.425 81 D N 3.037 123.290 120.400 -0.245 0.000 2.523 81 D HA 0.577 5.217 4.640 -0.000 0.000 0.236 81 D C -0.193 175.714 176.300 -0.655 0.000 1.094 81 D CA -0.110 53.579 54.000 -0.518 0.000 0.942 81 D CB 2.106 42.690 40.800 -0.361 0.000 1.447 81 D HN 0.575 nan 8.370 nan 0.000 0.479 82 S N -0.662 114.474 115.700 -0.941 0.000 2.526 82 S HA 0.467 4.937 4.470 -0.000 0.000 0.247 82 S C 0.862 175.236 174.600 -0.377 0.000 1.076 82 S CA -0.715 57.106 58.200 -0.633 0.000 1.105 82 S CB -0.200 62.563 63.200 -0.728 0.000 0.793 82 S HN 0.671 nan 8.310 nan 0.000 0.458 83 G N 1.134 109.736 108.800 -0.331 0.000 2.525 83 G HA2 0.406 4.366 3.960 -0.000 0.000 0.276 83 G HA3 0.406 4.366 3.960 -0.000 0.000 0.276 83 G C 0.707 175.530 174.900 -0.129 0.000 1.388 83 G CA -0.647 44.308 45.100 -0.241 0.000 1.050 83 G HN 0.440 nan 8.290 nan 0.000 0.520 84 I N -0.389 120.133 120.570 -0.081 0.000 2.676 84 I HA 0.184 4.354 4.170 -0.000 0.000 0.259 84 I C 1.339 177.503 176.117 0.079 0.000 1.194 84 I CA 1.449 62.758 61.300 0.015 0.000 1.473 84 I CB -0.538 37.467 38.000 0.009 0.000 1.096 84 I HN 0.948 nan 8.210 nan 0.000 0.443 85 G N 1.128 109.908 108.800 -0.033 0.000 2.828 85 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.463 85 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.463 85 G C -0.511 174.321 174.900 -0.114 0.000 1.394 85 G CA -0.217 44.868 45.100 -0.024 0.000 0.862 85 G HN 0.256 nan 8.290 nan 0.000 0.540 86 M N 0.866 120.419 119.600 -0.078 0.000 2.393 86 M HA 0.494 4.974 4.480 -0.000 0.000 0.316 86 M C 0.827 177.099 176.300 -0.048 0.000 1.087 86 M CA -0.339 54.869 55.300 -0.154 0.000 0.937 86 M CB 2.300 34.797 32.600 -0.173 0.000 1.668 86 M HN 1.098 nan 8.290 nan 0.000 0.438 87 T N -0.820 113.671 114.554 -0.104 0.000 2.754 87 T HA 0.209 4.559 4.350 -0.000 0.000 0.286 87 T C 1.017 175.624 174.700 -0.156 0.000 0.997 87 T CA -0.242 61.845 62.100 -0.022 0.000 0.982 87 T CB 1.032 69.902 68.868 0.004 0.000 1.027 87 T HN 0.870 nan 8.240 nan 0.000 0.529 88 K N 0.339 120.546 120.400 -0.322 0.000 2.057 88 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 88 K C 2.482 178.921 176.600 -0.268 0.000 1.049 88 K CA 1.577 57.542 56.287 -0.537 0.000 0.931 88 K CB -0.690 31.217 32.500 -0.987 0.000 0.714 88 K HN 0.572 nan 8.250 nan 0.000 0.440 89 S N 0.988 116.575 115.700 -0.189 0.000 2.370 89 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 89 S C 1.282 175.798 174.600 -0.141 0.000 1.033 89 S CA 1.809 59.932 58.200 -0.129 0.000 1.011 89 S CB -0.365 62.787 63.200 -0.081 0.000 0.852 89 S HN 0.385 nan 8.310 nan 0.000 0.457 90 D N 1.123 121.431 120.400 -0.154 0.000 2.117 90 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 90 D C 1.965 178.145 176.300 -0.200 0.000 0.987 90 D CA 0.766 54.660 54.000 -0.176 0.000 0.829 90 D CB -0.450 40.227 40.800 -0.206 0.000 0.961 90 D HN 0.346 nan 8.370 nan 0.000 0.460 91 L N 0.374 121.486 121.223 -0.186 0.000 1.989 91 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 91 L C 2.480 179.273 176.870 -0.129 0.000 1.071 91 L CA 0.845 55.583 54.840 -0.169 0.000 0.749 91 L CB -0.392 41.657 42.059 -0.016 0.000 0.890 91 L HN -0.025 nan 8.230 nan 0.000 0.431 92 V N -0.284 119.546 119.914 -0.142 0.000 2.594 92 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 92 V C 2.057 178.075 176.094 -0.126 0.000 1.069 92 V CA 1.567 63.734 62.300 -0.222 0.000 1.082 92 V CB -0.660 30.847 31.823 -0.527 0.000 0.680 92 V HN 0.471 nan 8.190 nan 0.000 0.469 93 N N 0.307 118.929 118.700 -0.130 0.000 2.336 93 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 93 N C 1.656 177.110 175.510 -0.094 0.000 1.018 93 N CA 1.277 54.274 53.050 -0.087 0.000 0.878 93 N CB -0.176 38.260 38.487 -0.086 0.000 0.997 93 N HN 0.627 nan 8.380 nan 0.000 0.433 94 N N -0.091 118.505 118.700 -0.174 0.000 2.368 94 N HA 0.151 4.891 4.740 -0.000 0.000 0.178 94 N C 0.360 175.694 175.510 -0.294 0.000 1.021 94 N CA 0.165 53.085 53.050 -0.217 0.000 0.875 94 N CB 0.489 38.806 38.487 -0.284 0.000 1.020 94 N HN 0.020 nan 8.380 nan 0.000 0.433 95 L N 0.853 121.800 121.223 -0.460 0.000 2.968 95 L HA 0.296 4.636 4.340 -0.000 0.000 0.235 95 L C 0.756 177.512 176.870 -0.190 0.000 1.323 95 L CA -0.041 54.408 54.840 -0.651 0.000 1.159 95 L CB -0.122 41.070 42.059 -1.445 0.000 1.523 95 L HN 0.376 nan 8.230 nan 0.000 0.468 96 G N -1.295 107.557 108.800 0.087 0.000 2.935 96 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 96 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 96 G C 0.809 175.960 174.900 0.418 0.000 0.984 96 G CA 0.183 45.536 45.100 0.422 0.000 0.790 96 G HN 0.207 nan 8.290 nan 0.000 0.538 97 T N 0.651 115.358 114.554 0.256 0.000 3.033 97 T HA 0.389 4.739 4.350 -0.000 0.000 0.248 97 T C 0.693 175.483 174.700 0.151 0.000 1.040 97 T CA 0.575 62.814 62.100 0.232 0.000 1.133 97 T CB 0.081 69.045 68.868 0.160 0.000 0.895 97 T HN 0.093 nan 8.240 nan 0.000 0.465 98 I N 1.985 122.618 120.570 0.104 0.000 2.392 98 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 98 I C 0.081 176.248 176.117 0.083 0.000 0.985 98 I CA -1.557 59.786 61.300 0.073 0.000 1.221 98 I CB 0.919 38.940 38.000 0.034 0.000 1.366 98 I HN 0.015 nan 8.210 nan 0.000 0.467 99 A N 7.637 130.500 122.820 0.072 0.000 2.322 99 A HA 0.527 4.847 4.320 -0.000 0.000 0.327 99 A C 0.451 178.066 177.584 0.052 0.000 1.394 99 A CA -0.661 51.415 52.037 0.065 0.000 0.921 99 A CB 0.212 19.245 19.000 0.055 0.000 1.153 99 A HN 0.714 nan 8.150 nan 0.000 0.523 100 R N 1.170 121.703 120.500 0.055 0.000 2.861 100 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 100 R C 1.431 177.763 176.300 0.053 0.000 1.027 100 R CA 0.561 56.689 56.100 0.047 0.000 1.163 100 R CB 0.393 30.720 30.300 0.045 0.000 1.060 100 R HN 0.843 nan 8.270 nan 0.000 0.483 101 S N 0.382 116.114 115.700 0.053 0.000 2.382 101 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 101 S C 2.036 176.688 174.600 0.087 0.000 1.027 101 S CA 0.916 59.152 58.200 0.060 0.000 0.991 101 S CB -0.422 62.812 63.200 0.056 0.000 0.823 101 S HN 0.870 nan 8.310 nan 0.000 0.469 102 G N 1.654 110.529 108.800 0.125 0.000 2.479 102 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 102 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 102 G C 1.319 176.291 174.900 0.121 0.000 1.115 102 G CA 1.398 46.627 45.100 0.214 0.000 0.757 102 G HN 0.534 nan 8.290 nan 0.000 0.560 103 T N 0.458 115.061 114.554 0.082 0.000 2.622 103 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 103 T C 2.202 176.922 174.700 0.032 0.000 1.047 103 T CA 1.559 63.697 62.100 0.064 0.000 1.159 103 T CB -0.165 68.722 68.868 0.031 0.000 0.863 103 T HN 0.407 nan 8.240 nan 0.000 0.422 104 K N 1.132 121.536 120.400 0.006 0.000 2.002 104 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 104 K C 2.771 179.328 176.600 -0.072 0.000 1.048 104 K CA 1.771 58.041 56.287 -0.027 0.000 0.930 104 K CB -0.373 32.121 32.500 -0.010 0.000 0.714 104 K HN 0.421 nan 8.250 nan 0.000 0.438 105 E N 1.133 121.299 120.200 -0.056 0.000 2.065 105 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 105 E C 1.677 178.027 176.600 -0.417 0.000 1.016 105 E CA 1.832 58.162 56.400 -0.115 0.000 0.818 105 E CB -1.286 28.451 29.700 0.062 0.000 0.749 105 E HN 0.481 nan 8.360 nan 0.000 0.453 106 F N 0.704 120.123 119.950 -0.884 0.000 2.043 106 F HA -0.202 4.325 4.527 0.000 0.000 0.297 106 F C 2.600 178.093 175.800 -0.512 0.000 1.118 106 F CA 2.488 59.819 58.000 -1.115 0.000 1.202 106 F CB -0.613 37.998 39.000 -0.649 0.000 0.965 106 F HN 0.209 nan 8.300 nan 0.000 0.482 107 M N -0.086 119.255 119.600 -0.433 0.000 2.108 107 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 107 M C 2.158 178.260 176.300 -0.330 0.000 1.066 107 M CA 2.112 57.144 55.300 -0.447 0.000 1.107 107 M CB -0.593 31.870 32.600 -0.229 0.000 1.356 107 M HN 0.217 nan 8.290 nan 0.000 0.406 108 E N 0.172 120.230 120.200 -0.236 0.000 2.038 108 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 108 E C 2.054 178.557 176.600 -0.162 0.000 1.000 108 E CA 1.518 57.825 56.400 -0.156 0.000 0.803 108 E CB -0.211 29.427 29.700 -0.102 0.000 0.750 108 E HN 0.532 nan 8.360 nan 0.000 0.448 109 A N 1.101 123.799 122.820 -0.204 0.000 1.908 109 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 109 A C 2.190 179.687 177.584 -0.146 0.000 1.181 109 A CA 1.158 53.121 52.037 -0.123 0.000 0.627 109 A CB -0.733 18.220 19.000 -0.079 0.000 0.818 109 A HN 0.209 nan 8.150 nan 0.000 0.445 110 L N -0.995 120.035 121.223 -0.323 0.000 1.989 110 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 110 L C 3.091 179.880 176.870 -0.136 0.000 1.071 110 L CA 1.523 56.183 54.840 -0.300 0.000 0.749 110 L CB -0.513 41.221 42.059 -0.543 0.000 0.890 110 L HN 0.480 nan 8.230 nan 0.000 0.431 111 A N -0.573 122.164 122.820 -0.138 0.000 1.969 111 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 111 A C 2.181 179.737 177.584 -0.047 0.000 1.169 111 A CA 1.241 53.231 52.037 -0.077 0.000 0.635 111 A CB -0.554 18.399 19.000 -0.078 0.000 0.810 111 A HN 0.437 nan 8.150 nan 0.000 0.445 112 A N -1.109 121.682 122.820 -0.049 0.000 2.258 112 A HA 0.391 4.711 4.320 -0.000 0.000 0.206 112 A C 1.577 179.160 177.584 -0.002 0.000 1.222 112 A CA 1.082 53.108 52.037 -0.020 0.000 0.822 112 A CB -1.358 17.634 19.000 -0.013 0.000 0.804 112 A HN 1.916 nan 8.150 nan 0.000 0.483 113 G N -2.064 106.734 108.800 -0.003 0.000 2.171 113 G HA2 0.137 4.097 3.960 -0.000 0.000 0.238 113 G HA3 0.137 4.097 3.960 -0.000 0.000 0.238 113 G C 0.325 175.249 174.900 0.039 0.000 1.039 113 G CA 0.303 45.415 45.100 0.020 0.000 0.759 113 G HN 1.526 nan 8.290 nan 0.000 0.501 114 A N -0.682 122.161 122.820 0.038 0.000 2.272 114 A HA 0.683 5.003 4.320 -0.000 0.000 0.275 114 A C 0.285 177.926 177.584 0.094 0.000 1.096 114 A CA 0.348 52.434 52.037 0.081 0.000 0.822 114 A CB 0.686 19.759 19.000 0.121 0.000 1.088 114 A HN 0.528 nan 8.150 nan 0.000 0.495 115 D N -0.440 120.034 120.400 0.124 0.000 2.175 115 D HA 0.265 4.905 4.640 -0.000 0.000 0.248 115 D C 0.822 177.206 176.300 0.139 0.000 1.047 115 D CA -0.215 53.856 54.000 0.120 0.000 0.883 115 D CB 1.682 42.540 40.800 0.097 0.000 1.180 115 D HN 0.124 nan 8.370 nan 0.000 0.438 116 V N 3.208 123.153 119.914 0.053 0.000 2.828 116 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 116 V C 1.877 178.006 176.094 0.059 0.000 1.101 116 V CA 2.529 64.819 62.300 -0.017 0.000 1.123 116 V CB -0.627 30.881 31.823 -0.524 0.000 0.704 116 V HN 0.719 nan 8.190 nan 0.000 0.493 117 S N -0.786 114.942 115.700 0.046 0.000 2.469 117 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 117 S C 1.661 176.279 174.600 0.031 0.000 0.998 117 S CA 1.550 59.766 58.200 0.026 0.000 0.957 117 S CB -0.525 62.695 63.200 0.033 0.000 0.764 117 S HN 0.642 nan 8.310 nan 0.000 0.514 118 M N 0.699 120.367 119.600 0.114 0.000 2.659 118 M HA 0.278 4.758 4.480 -0.000 0.000 0.243 118 M C 1.820 178.119 176.300 -0.001 0.000 1.111 118 M CA 0.374 55.744 55.300 0.118 0.000 1.070 118 M CB -0.401 32.394 32.600 0.325 0.000 1.525 118 M HN 0.340 nan 8.290 nan 0.000 0.517 119 I N 0.582 121.041 120.570 -0.185 0.000 2.423 119 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 119 I C 2.004 177.898 176.117 -0.371 0.000 1.151 119 I CA 1.368 62.254 61.300 -0.690 0.000 1.421 119 I CB -0.147 37.585 38.000 -0.448 0.000 1.079 119 I HN 0.316 nan 8.210 nan 0.000 0.431 120 G N -0.117 108.568 108.800 -0.192 0.000 2.394 120 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 120 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 120 G C 1.398 176.212 174.900 -0.144 0.000 1.176 120 G CA 0.271 45.287 45.100 -0.141 0.000 0.786 120 G HN 0.477 nan 8.290 nan 0.000 0.533 121 Q N -0.712 118.981 119.800 -0.177 0.000 2.364 121 Q HA 0.013 4.353 4.340 -0.000 0.000 0.209 121 Q C 1.397 177.190 176.000 -0.345 0.000 0.977 121 Q CA 0.614 56.256 55.803 -0.270 0.000 0.885 121 Q CB -0.099 28.429 28.738 -0.351 0.000 0.941 121 Q HN 0.539 nan 8.270 nan 0.000 0.464 122 F N -0.601 119.248 119.950 -0.169 0.000 2.693 122 F HA 0.269 4.796 4.527 -0.000 0.000 0.303 122 F C 1.300 177.028 175.800 -0.119 0.000 1.097 122 F CA 0.380 58.299 58.000 -0.135 0.000 1.330 122 F CB 0.838 39.736 39.000 -0.169 0.000 1.067 122 F HN 0.092 nan 8.300 nan 0.000 0.565 123 G N 0.663 109.468 108.800 0.008 0.000 2.137 123 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.237 123 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.237 123 G C 0.361 175.280 174.900 0.031 0.000 1.002 123 G CA 0.420 45.523 45.100 0.005 0.000 0.702 123 G HN 0.658 nan 8.290 nan 0.000 0.515 124 V N -3.054 116.866 119.914 0.011 0.000 2.925 124 V HA 0.703 4.823 4.120 -0.000 0.000 0.361 124 V C 1.793 177.947 176.094 0.100 0.000 1.361 124 V CA 0.794 63.174 62.300 0.134 0.000 1.184 124 V CB -0.003 31.906 31.823 0.142 0.000 1.245 124 V HN 0.878 nan 8.190 nan 0.000 0.575 125 G N 1.051 109.844 108.800 -0.012 0.000 2.469 125 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 125 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 125 G C 1.118 175.992 174.900 -0.043 0.000 1.136 125 G CA 1.517 46.587 45.100 -0.051 0.000 0.759 125 G HN 0.666 nan 8.290 nan 0.000 0.562 126 F N 0.946 120.745 119.950 -0.251 0.000 2.120 126 F HA -0.131 4.396 4.527 0.000 0.000 0.300 126 F C 2.234 177.833 175.800 -0.336 0.000 1.095 126 F CA 1.242 59.001 58.000 -0.401 0.000 1.249 126 F CB -0.251 38.330 39.000 -0.699 0.000 0.995 126 F HN 0.234 nan 8.300 nan 0.000 0.480 127 Y N 0.535 120.765 120.300 -0.116 0.000 2.616 127 Y HA -0.055 4.495 4.550 0.000 0.000 0.296 127 Y C 2.761 178.585 175.900 -0.126 0.000 1.154 127 Y CA 0.708 58.734 58.100 -0.123 0.000 1.325 127 Y CB -1.219 37.294 38.460 0.088 0.000 1.007 127 Y HN 0.218 nan 8.280 nan 0.000 0.542 128 S N -0.054 115.620 115.700 -0.044 0.000 2.465 128 S HA -0.261 4.209 4.470 -0.000 0.000 0.241 128 S C 2.224 176.749 174.600 -0.125 0.000 1.000 128 S CA 0.775 58.945 58.200 -0.050 0.000 0.964 128 S CB -0.595 62.573 63.200 -0.053 0.000 0.763 128 S HN 0.419 nan 8.310 nan 0.000 0.512 129 A N 0.816 123.445 122.820 -0.318 0.000 1.978 129 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 129 A C 1.802 179.087 177.584 -0.498 0.000 1.170 129 A CA 1.247 52.982 52.037 -0.503 0.000 0.636 129 A CB -1.086 17.452 19.000 -0.770 0.000 0.810 129 A HN 0.689 nan 8.150 nan 0.000 0.448 130 Y N -0.106 120.093 120.300 -0.168 0.000 2.578 130 Y HA 0.091 4.641 4.550 -0.000 0.000 0.297 130 Y C 1.826 177.689 175.900 -0.062 0.000 1.176 130 Y CA 0.160 58.211 58.100 -0.081 0.000 1.315 130 Y CB -0.321 38.136 38.460 -0.006 0.000 1.031 130 Y HN 0.208 nan 8.280 nan 0.000 0.524 131 L N -0.661 120.563 121.223 0.001 0.000 2.083 131 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 131 L C 1.982 178.826 176.870 -0.042 0.000 1.083 131 L CA 1.471 56.315 54.840 0.005 0.000 0.752 131 L CB -0.352 41.695 42.059 -0.020 0.000 0.899 131 L HN 0.313 nan 8.230 nan 0.000 0.433 132 V N -5.383 114.401 119.914 -0.216 0.000 3.548 132 V HA 0.504 4.624 4.120 -0.000 0.000 0.279 132 V C 0.644 176.622 176.094 -0.193 0.000 1.446 132 V CA 0.011 62.168 62.300 -0.237 0.000 1.023 132 V CB 0.083 31.563 31.823 -0.571 0.000 0.820 132 V HN 0.099 nan 8.190 nan 0.000 0.438 133 A N 1.326 124.023 122.820 -0.206 0.000 2.337 133 A HA 0.756 5.076 4.320 -0.000 0.000 0.331 133 A C 0.779 178.426 177.584 0.105 0.000 1.137 133 A CA 0.135 52.112 52.037 -0.101 0.000 0.807 133 A CB 1.350 20.204 19.000 -0.243 0.000 1.250 133 A HN 0.535 nan 8.150 nan 0.000 0.468 134 E N 0.646 120.946 120.200 0.166 0.000 2.389 134 E HA 0.150 4.500 4.350 -0.000 0.000 0.199 134 E C 0.610 177.392 176.600 0.303 0.000 0.978 134 E CA -0.010 56.524 56.400 0.223 0.000 0.912 134 E CB 0.319 30.108 29.700 0.148 0.000 0.907 134 E HN 0.545 nan 8.360 nan 0.000 0.494 135 R N 0.896 121.584 120.500 0.313 0.000 2.564 135 R HA 0.450 4.790 4.340 -0.000 0.000 0.284 135 R C -1.978 174.557 176.300 0.392 0.000 1.031 135 R CA -0.585 55.737 56.100 0.370 0.000 0.904 135 R CB 2.335 32.752 30.300 0.195 0.000 1.199 135 R HN -0.013 nan 8.270 nan 0.000 0.443 136 V N 4.457 124.615 119.914 0.407 0.000 2.555 136 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 136 V C -0.748 175.633 176.094 0.479 0.000 1.038 136 V CA -0.744 61.735 62.300 0.298 0.000 0.887 136 V CB 2.014 33.860 31.823 0.039 0.000 0.991 136 V HN 0.563 nan 8.190 nan 0.000 0.434 137 V N 5.351 125.503 119.914 0.396 0.000 2.340 137 V HA 0.337 4.457 4.120 -0.000 0.000 0.277 137 V C -0.238 176.058 176.094 0.336 0.000 1.017 137 V CA -0.474 62.073 62.300 0.411 0.000 0.820 137 V CB 1.754 33.804 31.823 0.378 0.000 1.028 137 V HN 0.607 nan 8.190 nan 0.000 0.436 138 V N 4.362 124.540 119.914 0.440 0.000 2.432 138 V HA 0.555 4.675 4.120 -0.000 0.000 0.275 138 V C 0.496 176.741 176.094 0.251 0.000 1.043 138 V CA 0.095 62.558 62.300 0.271 0.000 0.925 138 V CB 1.932 33.844 31.823 0.149 0.000 0.985 138 V HN 0.905 nan 8.190 nan 0.000 0.466 139 T N 2.959 117.609 114.554 0.160 0.000 2.841 139 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 139 T C -0.677 174.082 174.700 0.098 0.000 0.991 139 T CA -0.363 61.825 62.100 0.147 0.000 0.966 139 T CB 1.567 70.513 68.868 0.130 0.000 0.962 139 T HN 0.782 nan 8.240 nan 0.000 0.438 140 T N 2.723 117.345 114.554 0.112 0.000 2.916 140 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 140 T C -1.811 172.955 174.700 0.110 0.000 1.119 140 T CA -0.751 61.394 62.100 0.075 0.000 1.008 140 T CB 1.671 70.559 68.868 0.033 0.000 1.129 140 T HN 0.815 nan 8.240 nan 0.000 0.480 141 K N 2.493 122.944 120.400 0.085 0.000 2.507 141 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 141 K C -1.700 174.972 176.600 0.120 0.000 0.943 141 K CA -0.660 55.690 56.287 0.105 0.000 0.808 141 K CB 0.927 33.465 32.500 0.063 0.000 1.142 141 K HN 0.727 nan 8.250 nan 0.000 0.426 142 H N 3.171 122.260 119.070 0.032 0.000 2.469 142 H HA 0.433 4.989 4.556 0.000 0.000 0.342 142 H C 0.512 175.850 175.328 0.017 0.000 1.115 142 H CA -0.395 55.658 56.048 0.007 0.000 1.204 142 H CB 1.188 30.947 29.762 -0.005 0.000 1.492 142 H HN 0.720 nan 8.280 nan 0.000 0.499 143 N N 2.932 121.276 118.700 -0.592 0.000 2.111 143 N HA -0.215 4.525 4.740 -0.000 0.000 0.197 143 N C 0.328 175.624 175.510 -0.356 0.000 1.011 143 N CA 1.867 54.657 53.050 -0.433 0.000 0.880 143 N CB 0.051 38.298 38.487 -0.400 0.000 1.031 143 N HN 0.693 nan 8.380 nan 0.000 0.444 144 D N -0.141 119.944 120.400 -0.524 0.000 2.347 144 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 144 D C 0.324 176.627 176.300 0.005 0.000 0.985 144 D CA 0.722 54.634 54.000 -0.146 0.000 0.879 144 D CB 0.169 40.965 40.800 -0.007 0.000 0.919 144 D HN 0.235 nan 8.370 nan 0.000 0.526 145 D N -0.637 119.792 120.400 0.049 0.000 2.714 145 D HA 0.270 4.910 4.640 -0.000 0.000 0.278 145 D C -0.418 175.972 176.300 0.149 0.000 1.102 145 D CA -0.528 53.555 54.000 0.138 0.000 1.108 145 D CB 1.632 42.547 40.800 0.192 0.000 1.444 145 D HN -0.234 nan 8.370 nan 0.000 0.568 146 E N -0.140 120.201 120.200 0.235 0.000 2.292 146 E HA 0.230 4.580 4.350 -0.000 0.000 0.258 146 E C -0.388 176.330 176.600 0.198 0.000 1.115 146 E CA -0.611 55.871 56.400 0.136 0.000 0.929 146 E CB 0.959 30.666 29.700 0.012 0.000 1.161 146 E HN 0.224 nan 8.360 nan 0.000 0.453 147 Q N 0.914 120.747 119.800 0.055 0.000 2.313 147 Q HA 0.116 4.456 4.340 -0.000 0.000 0.266 147 Q C -1.550 174.452 176.000 0.003 0.000 0.989 147 Q CA 0.429 56.281 55.803 0.082 0.000 0.890 147 Q CB 0.348 29.102 28.738 0.027 0.000 1.200 147 Q HN 0.380 nan 8.270 nan 0.000 0.396 148 Y N 1.193 121.540 120.300 0.079 0.000 2.634 148 Y HA 0.624 5.174 4.550 -0.000 0.000 0.340 148 Y C -0.732 175.245 175.900 0.129 0.000 1.058 148 Y CA -1.070 57.092 58.100 0.103 0.000 1.081 148 Y CB 2.112 40.643 38.460 0.117 0.000 1.295 148 Y HN 0.278 nan 8.280 nan 0.000 0.487 149 V N 0.831 120.946 119.914 0.334 0.000 2.525 149 V HA 0.164 4.284 4.120 -0.000 0.000 0.299 149 V C -1.473 174.844 176.094 0.371 0.000 1.034 149 V CA -1.010 61.470 62.300 0.300 0.000 0.863 149 V CB 1.507 33.456 31.823 0.211 0.000 0.999 149 V HN 0.764 nan 8.190 nan 0.000 0.423 150 W N 4.892 126.310 121.300 0.196 0.000 2.390 150 W HA 0.681 5.341 4.660 -0.000 0.000 0.312 150 W C -0.085 176.584 176.519 0.250 0.000 1.123 150 W CA -0.045 57.440 57.345 0.232 0.000 1.202 150 W CB 1.069 30.613 29.460 0.139 0.000 1.251 150 W HN 0.686 nan 8.180 nan 0.000 0.511 151 E N 4.750 124.918 120.200 -0.053 0.000 2.308 151 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 151 E C -1.694 174.693 176.600 -0.355 0.000 0.890 151 E CA -0.676 55.714 56.400 -0.017 0.000 0.754 151 E CB 2.095 31.848 29.700 0.088 0.000 1.207 151 E HN 0.269 nan 8.360 nan 0.000 0.426 152 S N 2.573 118.209 115.700 -0.107 0.000 2.547 152 S HA 0.246 4.716 4.470 -0.000 0.000 0.270 152 S C -0.826 173.941 174.600 0.278 0.000 1.150 152 S CA -0.418 57.800 58.200 0.030 0.000 0.850 152 S CB 1.785 65.004 63.200 0.031 0.000 1.118 152 S HN 0.636 nan 8.310 nan 0.000 0.461 153 Q N 1.709 121.616 119.800 0.179 0.000 2.159 153 Q HA 0.446 4.786 4.340 -0.000 0.000 0.217 153 Q C 0.694 176.701 176.000 0.011 0.000 0.818 153 Q CA 0.369 56.263 55.803 0.152 0.000 1.008 153 Q CB 1.024 29.824 28.738 0.102 0.000 1.148 153 Q HN 1.193 nan 8.270 nan 0.000 0.491 154 A N -0.013 122.794 122.820 -0.021 0.000 3.021 154 A HA -0.190 4.130 4.320 -0.000 0.000 0.257 154 A C 1.111 178.717 177.584 0.036 0.000 1.277 154 A CA 0.776 52.728 52.037 -0.141 0.000 1.012 154 A CB -2.131 16.585 19.000 -0.473 0.000 1.147 154 A HN 0.521 nan 8.150 nan 0.000 0.861 155 G N -1.348 107.517 108.800 0.109 0.000 3.375 155 G HA2 0.515 4.475 3.960 -0.000 0.000 0.247 155 G HA3 0.515 4.475 3.960 -0.000 0.000 0.247 155 G C 1.729 176.713 174.900 0.141 0.000 1.343 155 G CA 1.321 46.477 45.100 0.092 0.000 1.368 155 G HN 2.310 nan 8.290 nan 0.000 0.549 156 G N -0.802 108.155 108.800 0.263 0.000 2.205 156 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.261 156 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.261 156 G C 0.528 175.605 174.900 0.297 0.000 0.980 156 G CA 0.850 46.138 45.100 0.312 0.000 0.632 156 G HN 1.838 nan 8.290 nan 0.000 0.533 157 S N -0.892 114.898 115.700 0.151 0.000 2.656 157 S HA 0.918 5.388 4.470 -0.000 0.000 0.273 157 S C -0.738 173.670 174.600 -0.321 0.000 1.168 157 S CA -0.217 57.849 58.200 -0.224 0.000 0.817 157 S CB 2.494 65.588 63.200 -0.175 0.000 1.146 157 S HN 1.801 nan 8.310 nan 0.000 0.475 158 F N -1.242 118.368 119.950 -0.565 0.000 2.685 158 F HA 0.875 5.402 4.527 -0.000 0.000 0.315 158 F C -0.711 174.893 175.800 -0.326 0.000 1.126 158 F CA -0.461 57.199 58.000 -0.567 0.000 0.950 158 F CB 1.365 39.801 39.000 -0.941 0.000 1.360 158 F HN 0.872 nan 8.300 nan 0.000 0.469 159 T N -0.024 114.388 114.554 -0.237 0.000 2.863 159 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 159 T C -1.574 173.180 174.700 0.091 0.000 1.009 159 T CA -0.692 61.339 62.100 -0.115 0.000 0.989 159 T CB 1.572 70.391 68.868 -0.082 0.000 1.004 159 T HN 0.759 nan 8.240 nan 0.000 0.455 160 V N 3.194 123.251 119.914 0.239 0.000 2.495 160 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 160 V C -0.099 176.176 176.094 0.301 0.000 1.031 160 V CA -0.548 61.962 62.300 0.351 0.000 0.871 160 V CB 1.937 34.027 31.823 0.446 0.000 0.988 160 V HN 1.201 nan 8.190 nan 0.000 0.432 161 T N 4.060 118.806 114.554 0.320 0.000 2.916 161 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 161 T C -0.369 174.433 174.700 0.169 0.000 1.031 161 T CA -0.716 61.516 62.100 0.220 0.000 0.993 161 T CB 1.789 70.728 68.868 0.118 0.000 1.045 161 T HN 0.753 nan 8.240 nan 0.000 0.454 162 R N 1.839 122.319 120.500 -0.033 0.000 2.491 162 R HA 0.218 4.558 4.340 -0.000 0.000 0.283 162 R C -0.574 175.604 176.300 -0.203 0.000 1.072 162 R CA -0.194 55.647 56.100 -0.432 0.000 1.048 162 R CB 0.343 30.338 30.300 -0.509 0.000 0.983 162 R HN 0.451 nan 8.270 nan 0.000 0.450 163 D N 2.277 122.550 120.400 -0.211 0.000 2.295 163 D HA 0.103 4.743 4.640 -0.000 0.000 0.248 163 D C 0.184 176.439 176.300 -0.076 0.000 1.154 163 D CA 0.018 53.969 54.000 -0.081 0.000 0.857 163 D CB 1.627 42.410 40.800 -0.028 0.000 1.117 163 D HN 0.747 nan 8.370 nan 0.000 0.468 164 T N -0.857 113.672 114.554 -0.042 0.000 3.272 164 T HA 0.043 4.393 4.350 -0.000 0.000 0.247 164 T C 1.325 176.018 174.700 -0.013 0.000 0.990 164 T CA -0.212 61.869 62.100 -0.032 0.000 1.213 164 T CB -0.233 68.617 68.868 -0.031 0.000 1.124 164 T HN 0.135 nan 8.240 nan 0.000 0.401 165 S N 1.814 117.512 115.700 -0.004 0.000 2.942 165 S HA 0.503 4.973 4.470 -0.000 0.000 0.244 165 S C 0.629 175.238 174.600 0.015 0.000 1.011 165 S CA -0.233 57.971 58.200 0.006 0.000 1.102 165 S CB -0.768 62.438 63.200 0.010 0.000 0.812 165 S HN 0.809 nan 8.310 nan 0.000 0.486 166 G N 0.413 109.220 108.800 0.012 0.000 2.498 166 G HA2 0.527 4.487 3.960 -0.000 0.000 0.312 166 G HA3 0.527 4.487 3.960 -0.000 0.000 0.312 166 G C -1.170 173.739 174.900 0.014 0.000 1.230 166 G CA -0.676 44.437 45.100 0.021 0.000 0.968 166 G HN 0.309 nan 8.290 nan 0.000 0.481 167 E N 0.561 120.771 120.200 0.016 0.000 2.290 167 E HA 0.133 4.483 4.350 -0.000 0.000 0.277 167 E C -0.169 176.439 176.600 0.014 0.000 1.035 167 E CA -0.383 56.023 56.400 0.010 0.000 0.873 167 E CB 0.483 30.186 29.700 0.005 0.000 1.029 167 E HN 0.266 nan 8.360 nan 0.000 0.419 168 Q N 4.021 123.827 119.800 0.010 0.000 2.288 168 Q HA 0.218 4.558 4.340 -0.000 0.000 0.258 168 Q C -0.205 175.807 176.000 0.020 0.000 0.957 168 Q CA -0.114 55.697 55.803 0.014 0.000 0.919 168 Q CB 0.735 29.477 28.738 0.007 0.000 1.185 168 Q HN 0.495 nan 8.270 nan 0.000 0.408 169 L N -0.003 121.236 121.223 0.027 0.000 2.418 169 L HA 0.366 4.706 4.340 -0.000 0.000 0.265 169 L C 1.651 178.538 176.870 0.029 0.000 1.143 169 L CA -0.535 54.325 54.840 0.034 0.000 0.809 169 L CB 0.190 42.268 42.059 0.031 0.000 1.124 169 L HN 0.720 nan 8.230 nan 0.000 0.456 170 G N 0.843 109.665 108.800 0.036 0.000 2.404 170 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.215 170 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.215 170 G C 0.621 175.527 174.900 0.010 0.000 1.174 170 G CA 0.345 45.461 45.100 0.026 0.000 0.780 170 G HN 0.626 nan 8.290 nan 0.000 0.537 171 R N -2.041 118.459 120.500 0.000 0.000 2.634 171 R HA 0.500 4.840 4.340 -0.000 0.000 0.263 171 R C -0.159 176.110 176.300 -0.052 0.000 1.060 171 R CA 0.269 56.360 56.100 -0.015 0.000 0.898 171 R CB 0.803 31.088 30.300 -0.024 0.000 1.253 171 R HN 0.853 nan 8.270 nan 0.000 0.461 172 G N 0.853 109.629 108.800 -0.041 0.000 2.384 172 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.200 172 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.200 172 G C -1.448 173.416 174.900 -0.060 0.000 1.205 172 G CA -0.303 44.742 45.100 -0.091 0.000 1.116 172 G HN 0.739 nan 8.290 nan 0.000 0.547 173 T N -0.081 114.422 114.554 -0.086 0.000 2.956 173 T HA 0.645 4.995 4.350 -0.000 0.000 0.312 173 T C -0.884 173.794 174.700 -0.036 0.000 1.151 173 T CA -0.624 61.444 62.100 -0.052 0.000 1.024 173 T CB 2.302 71.123 68.868 -0.079 0.000 1.140 173 T HN 0.719 nan 8.240 nan 0.000 0.473 174 K N 3.442 123.846 120.400 0.006 0.000 2.572 174 K HA 0.436 4.756 4.320 -0.000 0.000 0.244 174 K C -0.799 175.826 176.600 0.041 0.000 0.965 174 K CA -0.589 55.713 56.287 0.025 0.000 0.943 174 K CB 0.740 33.265 32.500 0.041 0.000 1.154 174 K HN 0.654 nan 8.250 nan 0.000 0.447 175 M N 3.887 123.502 119.600 0.026 0.000 2.144 175 M HA 0.231 4.711 4.480 -0.000 0.000 0.356 175 M C -0.452 175.850 176.300 0.003 0.000 1.217 175 M CA -0.828 54.492 55.300 0.033 0.000 1.087 175 M CB 1.602 34.209 32.600 0.012 0.000 1.609 175 M HN 0.123 nan 8.290 nan 0.000 0.467 176 V N 5.393 125.307 119.914 0.001 0.000 2.384 176 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 176 V C -0.588 175.401 176.094 -0.174 0.000 1.020 176 V CA -0.732 61.501 62.300 -0.113 0.000 0.850 176 V CB 1.800 33.530 31.823 -0.154 0.000 0.987 176 V HN 0.580 nan 8.190 nan 0.000 0.436 177 L N 6.350 127.436 121.223 -0.227 0.000 2.264 177 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 177 L C -0.505 176.211 176.870 -0.256 0.000 1.039 177 L CA -0.192 54.519 54.840 -0.216 0.000 0.829 177 L CB 0.434 42.354 42.059 -0.231 0.000 1.211 177 L HN 0.476 nan 8.230 nan 0.000 0.427 178 Y N 4.156 124.450 120.300 -0.010 0.000 2.624 178 Y HA 0.235 4.785 4.550 -0.000 0.000 0.354 178 Y C 0.479 176.381 175.900 0.002 0.000 1.051 178 Y CA -0.169 57.941 58.100 0.017 0.000 1.377 178 Y CB 0.118 38.606 38.460 0.046 0.000 1.168 178 Y HN 0.401 nan 8.280 nan 0.000 0.525 179 L N 4.809 126.083 121.223 0.086 0.000 2.426 179 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 179 L C 0.449 177.367 176.870 0.081 0.000 1.169 179 L CA -0.350 54.517 54.840 0.046 0.000 0.836 179 L CB 0.543 42.629 42.059 0.045 0.000 1.112 179 L HN 0.559 nan 8.230 nan 0.000 0.465 180 K N 1.651 122.091 120.400 0.067 0.000 2.230 180 K HA 0.006 4.326 4.320 -0.000 0.000 0.253 180 K C 0.307 176.953 176.600 0.077 0.000 1.008 180 K CA -0.734 55.600 56.287 0.080 0.000 0.910 180 K CB 0.562 33.111 32.500 0.082 0.000 0.994 180 K HN 0.466 nan 8.250 nan 0.000 0.495 181 D N 1.753 122.196 120.400 0.072 0.000 2.088 181 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 181 D C 1.402 177.737 176.300 0.059 0.000 0.992 181 D CA 1.793 55.829 54.000 0.061 0.000 0.831 181 D CB -0.435 40.397 40.800 0.053 0.000 0.973 181 D HN 0.658 nan 8.370 nan 0.000 0.447 182 D N 0.620 121.061 120.400 0.069 0.000 2.228 182 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 182 D C 1.066 177.408 176.300 0.069 0.000 0.988 182 D CA 0.763 54.806 54.000 0.072 0.000 0.864 182 D CB -0.547 40.315 40.800 0.102 0.000 0.928 182 D HN 0.214 nan 8.370 nan 0.000 0.469 183 Q N -0.541 119.314 119.800 0.092 0.000 2.239 183 Q HA 0.159 4.499 4.340 -0.000 0.000 0.219 183 Q C 1.023 177.066 176.000 0.072 0.000 0.901 183 Q CA -0.150 55.730 55.803 0.129 0.000 0.949 183 Q CB 0.203 29.056 28.738 0.192 0.000 1.038 183 Q HN 0.256 nan 8.270 nan 0.000 0.458 184 M N 0.790 120.398 119.600 0.013 0.000 2.630 184 M HA -0.112 4.368 4.480 -0.000 0.000 0.254 184 M C 1.708 177.975 176.300 -0.055 0.000 1.092 184 M CA 0.871 56.175 55.300 0.007 0.000 1.087 184 M CB -0.075 32.532 32.600 0.012 0.000 1.453 184 M HN 0.320 nan 8.290 nan 0.000 0.509 185 E N -1.418 118.654 120.200 -0.213 0.000 2.358 185 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 185 E C 0.374 176.788 176.600 -0.310 0.000 1.010 185 E CA 0.893 57.106 56.400 -0.312 0.000 0.856 185 E CB -0.327 29.106 29.700 -0.445 0.000 0.795 185 E HN 0.540 nan 8.360 nan 0.000 0.504 186 Y N 0.687 121.044 120.300 0.095 0.000 2.470 186 Y HA 0.241 4.791 4.550 0.000 0.000 0.302 186 Y C 1.378 177.336 175.900 0.097 0.000 1.194 186 Y CA 0.117 58.294 58.100 0.128 0.000 1.271 186 Y CB 0.150 38.768 38.460 0.263 0.000 1.092 186 Y HN 0.065 nan 8.280 nan 0.000 0.513 187 L N -0.715 120.584 121.223 0.125 0.000 2.556 187 L HA 0.112 4.452 4.340 -0.000 0.000 0.226 187 L C 0.499 177.409 176.870 0.067 0.000 1.089 187 L CA 0.111 55.008 54.840 0.095 0.000 0.864 187 L CB 0.189 42.288 42.059 0.066 0.000 1.067 187 L HN 0.023 nan 8.230 nan 0.000 0.477 188 E N 0.957 121.184 120.200 0.045 0.000 2.338 188 E HA -0.069 4.281 4.350 -0.000 0.000 0.272 188 E C 0.525 177.150 176.600 0.041 0.000 1.029 188 E CA 0.033 56.451 56.400 0.030 0.000 0.872 188 E CB 1.338 31.042 29.700 0.007 0.000 1.015 188 E HN 0.183 nan 8.360 nan 0.000 0.417 189 E N 3.592 123.811 120.200 0.032 0.000 2.077 189 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 189 E C 1.853 178.469 176.600 0.026 0.000 0.989 189 E CA 1.095 57.513 56.400 0.029 0.000 0.800 189 E CB 0.140 29.849 29.700 0.016 0.000 0.746 189 E HN 0.430 nan 8.360 nan 0.000 0.452 190 R N 0.189 120.702 120.500 0.021 0.000 2.073 190 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 190 R C 2.530 178.848 176.300 0.030 0.000 1.134 190 R CA 1.746 57.858 56.100 0.020 0.000 0.952 190 R CB -0.144 30.164 30.300 0.013 0.000 0.850 190 R HN -0.019 nan 8.270 nan 0.000 0.433 191 R N 0.846 121.367 120.500 0.035 0.000 2.073 191 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 191 R C 2.011 178.358 176.300 0.078 0.000 1.134 191 R CA 1.818 57.950 56.100 0.054 0.000 0.952 191 R CB -0.580 29.745 30.300 0.041 0.000 0.850 191 R HN 0.349 nan 8.270 nan 0.000 0.433 192 I N 0.230 120.847 120.570 0.078 0.000 2.226 192 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 192 I C 2.388 178.531 176.117 0.044 0.000 1.100 192 I CA 1.355 62.697 61.300 0.071 0.000 1.374 192 I CB -0.335 37.709 38.000 0.074 0.000 1.057 192 I HN 0.219 nan 8.210 nan 0.000 0.413 193 K N 0.775 121.198 120.400 0.039 0.000 2.057 193 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 193 K C 1.714 178.336 176.600 0.036 0.000 1.049 193 K CA 1.680 57.985 56.287 0.029 0.000 0.931 193 K CB -0.013 32.498 32.500 0.019 0.000 0.714 193 K HN 0.185 nan 8.250 nan 0.000 0.440 194 D N 0.758 121.184 120.400 0.044 0.000 2.108 194 D HA -0.190 4.450 4.640 -0.000 0.000 0.190 194 D C 1.896 178.243 176.300 0.078 0.000 0.995 194 D CA 1.138 55.171 54.000 0.056 0.000 0.834 194 D CB -0.261 40.576 40.800 0.062 0.000 0.967 194 D HN 0.124 nan 8.370 nan 0.000 0.446 195 L N 0.178 121.444 121.223 0.071 0.000 2.012 195 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 195 L C 2.552 179.467 176.870 0.075 0.000 1.073 195 L CA 0.725 55.599 54.840 0.056 0.000 0.748 195 L CB -0.428 41.594 42.059 -0.063 0.000 0.891 195 L HN -0.012 nan 8.230 nan 0.000 0.431 196 V N 0.127 120.060 119.914 0.031 0.000 2.219 196 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 196 V C 2.524 178.664 176.094 0.076 0.000 1.053 196 V CA 2.339 64.662 62.300 0.039 0.000 1.009 196 V CB -0.631 31.210 31.823 0.030 0.000 0.636 196 V HN 0.412 nan 8.190 nan 0.000 0.445 197 K N 0.286 120.724 120.400 0.064 0.000 2.089 197 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 197 K C 2.291 178.929 176.600 0.062 0.000 1.048 197 K CA 1.940 58.259 56.287 0.053 0.000 0.926 197 K CB -0.369 32.152 32.500 0.036 0.000 0.714 197 K HN 0.304 nan 8.250 nan 0.000 0.448 198 R N -1.470 119.095 120.500 0.108 0.000 2.148 198 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 198 R C 0.976 177.175 176.300 -0.169 0.000 1.088 198 R CA 1.630 57.740 56.100 0.017 0.000 0.985 198 R CB 0.011 30.359 30.300 0.080 0.000 0.880 198 R HN 0.435 nan 8.270 nan 0.000 0.451 199 H N -2.722 116.341 119.070 -0.011 0.000 3.255 199 H HA 0.290 4.846 4.556 -0.000 0.000 0.256 199 H C -0.199 175.133 175.328 0.005 0.000 1.049 199 H CA -0.027 56.010 56.048 -0.019 0.000 1.202 199 H CB 1.132 30.862 29.762 -0.054 0.000 1.497 199 H HN -0.081 nan 8.280 nan 0.000 0.503 200 S N 1.003 116.783 115.700 0.133 0.000 2.912 200 S HA 0.170 4.640 4.470 -0.000 0.000 0.184 200 S C 0.372 175.035 174.600 0.105 0.000 1.390 200 S CA -0.268 57.998 58.200 0.109 0.000 1.088 200 S CB 0.468 63.718 63.200 0.083 0.000 1.284 200 S HN 0.277 nan 8.310 nan 0.000 0.502 201 E N 0.467 120.752 120.200 0.142 0.000 2.685 201 E HA 0.415 4.765 4.350 -0.000 0.000 0.208 201 E C -0.239 176.483 176.600 0.204 0.000 0.996 201 E CA 0.016 56.494 56.400 0.129 0.000 1.054 201 E CB 0.136 29.906 29.700 0.117 0.000 1.075 201 E HN 0.573 nan 8.360 nan 0.000 0.460 202 F N -0.510 119.436 119.950 -0.007 0.000 2.975 202 F HA 0.321 4.848 4.527 -0.000 0.000 0.366 202 F C 0.122 175.918 175.800 -0.006 0.000 1.071 202 F CA -0.423 57.569 58.000 -0.012 0.000 1.102 202 F CB 0.972 39.963 39.000 -0.015 0.000 1.176 202 F HN 0.014 nan 8.300 nan 0.000 0.545 203 I N 1.258 121.913 120.570 0.142 0.000 2.331 203 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 203 I C 0.180 176.331 176.117 0.057 0.000 0.998 203 I CA -0.159 61.213 61.300 0.120 0.000 1.267 203 I CB 1.177 39.262 38.000 0.141 0.000 1.386 203 I HN 0.105 nan 8.210 nan 0.000 0.476 204 S N 5.879 121.565 115.700 -0.023 0.000 2.481 204 S HA 0.404 4.874 4.470 -0.000 0.000 0.243 204 S C -0.744 173.581 174.600 -0.458 0.000 1.152 204 S CA -0.502 57.559 58.200 -0.232 0.000 1.168 204 S CB -0.649 62.358 63.200 -0.323 0.000 0.835 204 S HN 0.672 nan 8.310 nan 0.000 0.474 205 Y N 0.398 120.712 120.300 0.025 0.000 2.581 205 Y HA 0.530 5.080 4.550 -0.000 0.000 0.345 205 Y C -2.613 173.324 175.900 0.062 0.000 1.036 205 Y CA -2.753 55.372 58.100 0.041 0.000 1.042 205 Y CB 0.912 39.393 38.460 0.034 0.000 1.289 205 Y HN 0.012 nan 8.280 nan 0.000 0.471 206 P HA 0.070 nan 4.420 nan 0.000 0.257 206 P C -0.633 176.807 177.300 0.232 0.000 1.189 206 P CA 0.863 64.085 63.100 0.203 0.000 0.780 206 P CB 0.172 32.002 31.700 0.218 0.000 0.772 207 I N 2.524 123.200 120.570 0.177 0.000 2.315 207 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 207 I C 0.535 176.748 176.117 0.160 0.000 1.006 207 I CA -0.188 61.222 61.300 0.183 0.000 1.265 207 I CB 1.069 39.145 38.000 0.127 0.000 1.387 207 I HN 0.221 nan 8.210 nan 0.000 0.475 208 S N 6.925 122.766 115.700 0.234 0.000 2.568 208 S HA 0.543 5.013 4.470 -0.000 0.000 0.302 208 S C -0.606 174.039 174.600 0.075 0.000 1.082 208 S CA -0.716 57.539 58.200 0.091 0.000 1.009 208 S CB 2.504 65.732 63.200 0.046 0.000 1.069 208 S HN 0.447 nan 8.310 nan 0.000 0.500 209 L N 2.529 123.699 121.223 -0.088 0.000 2.337 209 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 209 L C -1.405 175.401 176.870 -0.107 0.000 1.018 209 L CA -0.397 54.430 54.840 -0.022 0.000 0.876 209 L CB 0.383 42.433 42.059 -0.014 0.000 1.236 209 L HN 0.963 nan 8.230 nan 0.000 0.436 210 W N 3.724 124.997 121.300 -0.045 0.000 3.468 210 W HA 0.192 4.852 4.660 -0.000 0.000 0.352 210 W C 1.680 178.181 176.519 -0.030 0.000 1.212 210 W CA 0.015 57.320 57.345 -0.067 0.000 1.770 210 W CB -0.092 29.303 29.460 -0.109 0.000 1.005 210 W HN 0.697 nan 8.180 nan 0.000 0.766 211 T N 0.409 115.030 114.554 0.111 0.000 4.029 211 T HA 0.285 4.635 4.350 -0.000 0.000 0.226 211 T C 0.018 174.733 174.700 0.025 0.000 0.838 211 T CA 0.347 62.489 62.100 0.070 0.000 0.907 211 T CB -0.809 68.088 68.868 0.048 0.000 1.296 211 T HN 0.187 nan 8.240 nan 0.000 0.711 212 E N 0.455 120.680 120.200 0.042 0.000 7.486 212 E HA -0.075 4.275 4.350 -0.000 0.000 0.266 212 E C -0.280 176.196 176.600 -0.206 0.000 0.825 212 E CA 0.046 56.430 56.400 -0.026 0.000 1.529 212 E CB -0.738 28.950 29.700 -0.019 0.000 0.910 212 E HN 0.805 nan 8.360 nan 0.000 0.263 213 K N 1.185 121.341 120.400 -0.407 0.000 2.253 213 K HA 0.347 4.667 4.320 -0.000 0.000 0.273 213 K C 0.058 176.252 176.600 -0.678 0.000 1.118 213 K CA -0.075 55.608 56.287 -1.007 0.000 1.100 213 K CB 0.999 32.446 32.500 -1.755 0.000 0.932 213 K HN 0.312 nan 8.250 nan 0.000 0.433 214 T N 0.719 114.952 114.554 -0.534 0.000 2.787 214 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 214 T C -1.159 173.382 174.700 -0.265 0.000 1.221 214 T CA -0.632 61.254 62.100 -0.356 0.000 1.006 214 T CB 1.427 70.169 68.868 -0.210 0.000 1.328 214 T HN 0.724 nan 8.240 nan 0.000 0.509 215 T N 0.236 114.695 114.554 -0.158 0.000 2.945 215 T HA 0.842 5.192 4.350 -0.000 0.000 0.286 215 T C -0.633 174.043 174.700 -0.040 0.000 1.025 215 T CA -0.462 61.595 62.100 -0.072 0.000 1.039 215 T CB 1.700 70.554 68.868 -0.023 0.000 1.068 215 T HN 0.729 nan 8.240 nan 0.000 0.497 216 E N 1.258 121.454 120.200 -0.006 0.000 2.390 216 E HA 0.532 4.882 4.350 -0.000 0.000 0.242 216 E C -1.111 175.498 176.600 0.015 0.000 0.907 216 E CA -0.975 55.425 56.400 -0.001 0.000 0.884 216 E CB 0.985 30.683 29.700 -0.003 0.000 1.788 216 E HN 0.638 nan 8.360 nan 0.000 0.427 217 K N 0.000 120.408 120.400 0.014 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.296 56.287 0.016 0.000 0.838 217 K CB 0.000 32.504 32.500 0.006 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543