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 3ew3_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQSPPGKPEI HKcRSPDKET FTcWWNPGTD GGLPTNYSLT YSKEGEKTTY DATA SEQUENCE EcPDYKTSGP NScFFSKQYT SIWKIYIITV NATNQMGSSS SDPLYVDVTY DATA SEQUENCE IVEPEPPRNL TLEVKQLKDK KTYLWVKWSP PTITDVKTGW FTMEYEIRLK DATA SEQUENCE PEEAEEWEIH FTGHQTQFKV FDLYPGQKYL VQTRCKPDHG YWSRWSQESS DATA SEQUENCE VEM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 Q N 1.963 121.760 119.800 -0.004 0.000 2.325 1 Q HA 0.490 4.828 4.340 -0.004 0.000 0.262 1 Q C -0.412 175.584 176.000 -0.007 0.000 0.968 1 Q CA -0.495 55.305 55.803 -0.005 0.000 0.877 1 Q CB 1.998 30.731 28.738 -0.008 0.000 1.253 1 Q HN 0.330 nan 8.270 nan 0.000 0.448 2 S N 2.757 118.454 115.700 -0.006 0.000 2.617 2 S HA 0.506 4.973 4.470 -0.004 0.000 0.269 2 S C -2.160 172.432 174.600 -0.013 0.000 1.292 2 S CA -1.262 56.934 58.200 -0.007 0.000 1.010 2 S CB 0.522 63.721 63.200 -0.001 0.000 0.944 2 S HN 0.362 nan 8.310 nan 0.000 0.536 3 P HA 0.216 nan 4.420 nan 0.000 0.272 3 P C -2.033 175.254 177.300 -0.022 0.000 1.254 3 P CA -1.317 61.768 63.100 -0.025 0.000 0.795 3 P CB -0.659 31.028 31.700 -0.022 0.000 1.022 4 P HA -0.117 nan 4.420 nan 0.000 0.218 4 P C 0.996 178.303 177.300 0.012 0.000 1.148 4 P CA 2.248 65.330 63.100 -0.030 0.000 0.822 4 P CB -0.299 31.358 31.700 -0.071 0.000 0.784 5 G N -1.523 107.284 108.800 0.013 0.000 2.964 5 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.229 5 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.229 5 G C -0.688 174.233 174.900 0.035 0.000 1.395 5 G CA -0.119 44.998 45.100 0.028 0.000 1.060 5 G HN 0.374 nan 8.290 nan 0.000 0.568 6 K N 1.174 121.609 120.400 0.057 0.000 2.587 6 K HA 0.494 4.812 4.320 -0.004 0.000 0.256 6 K C -3.038 173.614 176.600 0.087 0.000 0.974 6 K CA -1.406 54.916 56.287 0.059 0.000 0.855 6 K CB 2.596 35.120 32.500 0.041 0.000 1.292 6 K HN 0.321 nan 8.250 nan 0.000 0.444 7 P HA 0.089 nan 4.420 nan 0.000 0.271 7 P C -1.288 176.072 177.300 0.100 0.000 1.216 7 P CA -0.125 63.043 63.100 0.114 0.000 0.776 7 P CB 0.601 32.348 31.700 0.078 0.000 0.881 8 E N 1.970 122.249 120.200 0.131 0.000 2.149 8 E HA 0.352 4.700 4.350 -0.004 0.000 0.255 8 E C -0.578 176.142 176.600 0.201 0.000 0.888 8 E CA -0.520 55.958 56.400 0.130 0.000 0.742 8 E CB 1.061 30.826 29.700 0.107 0.000 1.164 8 E HN 0.417 nan 8.360 nan 0.000 0.422 9 I N 3.281 123.977 120.570 0.210 0.000 2.304 9 I HA 0.166 4.333 4.170 -0.004 0.000 0.291 9 I C 0.013 176.301 176.117 0.284 0.000 1.018 9 I CA 0.012 61.481 61.300 0.283 0.000 1.260 9 I CB 0.298 38.476 38.000 0.297 0.000 1.390 9 I HN 0.610 nan 8.210 nan 0.000 0.475 10 H N 6.098 125.268 119.070 0.168 0.000 2.735 10 H HA 0.347 4.900 4.556 -0.004 0.000 0.250 10 H C -0.112 175.310 175.328 0.157 0.000 0.948 10 H CA 0.286 56.419 56.048 0.142 0.000 1.137 10 H CB 0.577 30.404 29.762 0.108 0.000 1.440 10 H HN 0.473 nan 8.280 nan 0.000 0.444 11 K N 0.822 121.354 120.400 0.219 0.000 2.227 11 K HA 0.440 4.757 4.320 -0.004 0.000 0.280 11 K C -1.232 175.540 176.600 0.288 0.000 1.041 11 K CA -0.180 56.209 56.287 0.170 0.000 0.905 11 K CB 0.437 33.014 32.500 0.128 0.000 1.068 11 K HN 0.170 nan 8.250 nan 0.000 0.470 12 c N 4.042 122.777 118.600 0.225 0.000 2.626 12 c HA 0.657 5.225 4.570 -0.004 0.000 0.310 12 c C -1.037 173.203 174.090 0.250 0.000 1.191 12 c CA -0.971 55.505 56.329 0.244 0.000 1.517 12 c CB 1.350 43.994 42.510 0.224 0.000 2.102 12 c HN 0.815 nan 8.230 nan 0.000 0.479 13 R N 1.363 122.028 120.500 0.276 0.000 2.668 13 R HA 0.640 4.977 4.340 -0.004 0.000 0.272 13 R C -1.211 175.236 176.300 0.245 0.000 1.019 13 R CA -0.375 55.885 56.100 0.266 0.000 0.894 13 R CB 1.869 32.365 30.300 0.326 0.000 1.228 13 R HN 0.741 nan 8.270 nan 0.000 0.460 14 S N 2.734 118.562 115.700 0.212 0.000 2.756 14 S HA 0.457 4.925 4.470 -0.004 0.000 0.303 14 S C -2.092 172.626 174.600 0.196 0.000 1.135 14 S CA -1.261 57.061 58.200 0.204 0.000 1.066 14 S CB 1.361 64.646 63.200 0.142 0.000 1.008 14 S HN 0.387 nan 8.310 nan 0.000 0.482 15 P HA 0.247 nan 4.420 nan 0.000 0.255 15 P C -0.041 177.340 177.300 0.135 0.000 1.248 15 P CA 0.317 63.511 63.100 0.157 0.000 0.807 15 P CB 0.117 31.896 31.700 0.133 0.000 1.150 16 D N -1.606 118.918 120.400 0.207 0.000 2.480 16 D HA 0.027 4.665 4.640 -0.004 0.000 0.276 16 D C 0.720 177.282 176.300 0.436 0.000 1.294 16 D CA -0.259 53.874 54.000 0.223 0.000 0.829 16 D CB -0.548 40.324 40.800 0.119 0.000 1.242 16 D HN -0.078 nan 8.370 nan 0.000 0.513 17 K N 0.361 120.963 120.400 0.338 0.000 3.339 17 K HA -0.227 4.091 4.320 -0.004 0.000 0.299 17 K C 0.139 176.985 176.600 0.409 0.000 1.270 17 K CA 1.687 58.132 56.287 0.263 0.000 0.875 17 K CB -1.029 31.547 32.500 0.128 0.000 1.298 17 K HN 0.396 nan 8.250 nan 0.000 0.485 18 E N -1.601 118.766 120.200 0.279 0.000 2.502 18 E HA 0.044 4.392 4.350 -0.004 0.000 0.206 18 E C 0.014 176.684 176.600 0.115 0.000 0.821 18 E CA 0.599 57.105 56.400 0.177 0.000 1.354 18 E CB 1.014 30.787 29.700 0.121 0.000 1.336 18 E HN 0.421 nan 8.360 nan 0.000 0.675 19 T N -0.475 114.160 114.554 0.135 0.000 2.893 19 T HA 0.645 4.992 4.350 -0.004 0.000 0.291 19 T C -0.640 174.155 174.700 0.159 0.000 1.028 19 T CA -0.932 61.214 62.100 0.077 0.000 0.995 19 T CB 1.517 70.419 68.868 0.057 0.000 1.051 19 T HN 0.165 nan 8.240 nan 0.000 0.470 20 F N -0.358 119.480 119.950 -0.186 0.000 2.664 20 F HA 0.913 5.438 4.527 -0.003 0.000 0.329 20 F C -1.170 174.564 175.800 -0.110 0.000 1.090 20 F CA -0.964 56.959 58.000 -0.129 0.000 0.978 20 F CB 1.794 40.680 39.000 -0.190 0.000 1.378 20 F HN 0.664 nan 8.300 nan 0.000 0.495 21 T N 1.015 115.373 114.554 -0.325 0.000 3.041 21 T HA 0.477 4.825 4.350 -0.004 0.000 0.321 21 T C -1.793 172.484 174.700 -0.705 0.000 1.184 21 T CA -0.494 61.268 62.100 -0.563 0.000 1.050 21 T CB 1.263 69.873 68.868 -0.430 0.000 1.159 21 T HN 0.869 nan 8.240 nan 0.000 0.469 22 c N 3.138 121.264 118.600 -0.789 0.000 2.498 22 c HA 0.719 5.287 4.570 -0.004 0.000 0.316 22 c C -0.944 172.757 174.090 -0.649 0.000 1.209 22 c CA -0.957 55.067 56.329 -0.509 0.000 1.518 22 c CB 0.964 43.420 42.510 -0.089 0.000 2.147 22 c HN 0.789 nan 8.230 nan 0.000 0.483 23 W N 2.848 124.094 121.300 -0.090 0.000 2.587 23 W HA 0.473 5.130 4.660 -0.005 0.000 0.324 23 W C -0.632 175.838 176.519 -0.083 0.000 1.040 23 W CA -0.469 56.719 57.345 -0.261 0.000 1.222 23 W CB 1.318 30.644 29.460 -0.224 0.000 1.381 23 W HN 0.944 nan 8.180 nan 0.000 0.483 24 W N 1.775 123.174 121.300 0.164 0.000 2.594 24 W HA 0.557 5.214 4.660 -0.005 0.000 0.365 24 W C -0.586 175.947 176.519 0.022 0.000 1.196 24 W CA -1.172 56.217 57.345 0.073 0.000 1.258 24 W CB 0.234 29.697 29.460 0.005 0.000 1.405 24 W HN 0.068 nan 8.180 nan 0.000 0.640 25 N N 2.640 121.533 118.700 0.321 0.000 2.518 25 N HA 0.315 5.053 4.740 -0.004 0.000 0.254 25 N C -2.551 173.049 175.510 0.150 0.000 0.979 25 N CA -1.810 51.344 53.050 0.174 0.000 0.930 25 N CB 1.258 39.820 38.487 0.125 0.000 1.152 25 N HN 0.157 nan 8.380 nan 0.000 0.505 26 P HA -0.010 nan 4.420 nan 0.000 0.266 26 P C 0.627 178.024 177.300 0.162 0.000 1.193 26 P CA 0.012 63.124 63.100 0.020 0.000 0.770 26 P CB 0.862 32.578 31.700 0.027 0.000 0.836 27 G N 1.293 110.248 108.800 0.258 0.000 2.525 27 G HA2 0.147 4.105 3.960 -0.004 0.000 0.276 27 G HA3 0.147 4.105 3.960 -0.004 0.000 0.276 27 G C 1.305 176.283 174.900 0.130 0.000 1.388 27 G CA 0.455 45.656 45.100 0.167 0.000 1.050 27 G HN 0.547 nan 8.290 nan 0.000 0.520 28 T N -1.829 112.778 114.554 0.088 0.000 2.720 28 T HA -0.148 4.199 4.350 -0.004 0.000 0.268 28 T C 1.441 176.183 174.700 0.071 0.000 1.037 28 T CA 2.231 64.371 62.100 0.067 0.000 1.144 28 T CB -0.266 68.629 68.868 0.045 0.000 0.864 28 T HN 1.195 nan 8.240 nan 0.000 0.444 29 D N 0.614 121.054 120.400 0.068 0.000 2.802 29 D HA -0.199 4.439 4.640 -0.004 0.000 0.191 29 D C 1.136 177.445 176.300 0.014 0.000 0.962 29 D CA 1.700 55.730 54.000 0.049 0.000 1.004 29 D CB -1.588 39.262 40.800 0.083 0.000 1.055 29 D HN 1.340 nan 8.370 nan 0.000 0.451 30 G N 0.322 109.131 108.800 0.016 0.000 2.574 30 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.301 30 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.301 30 G C 0.961 175.865 174.900 0.008 0.000 1.166 30 G CA 2.013 47.116 45.100 0.006 0.000 0.971 30 G HN 1.555 nan 8.290 nan 0.000 0.542 31 G N -1.036 107.764 108.800 0.001 0.000 4.162 31 G HA2 0.610 4.568 3.960 -0.004 0.000 0.252 31 G HA3 0.610 4.568 3.960 -0.004 0.000 0.252 31 G C 0.038 174.937 174.900 -0.002 0.000 1.064 31 G CA 0.640 45.742 45.100 0.003 0.000 0.850 31 G HN 0.755 nan 8.290 nan 0.000 0.454 32 L N 1.029 122.246 121.223 -0.009 0.000 2.376 32 L HA 0.604 4.941 4.340 -0.004 0.000 0.267 32 L C -2.071 174.788 176.870 -0.018 0.000 1.035 32 L CA -2.420 52.410 54.840 -0.017 0.000 0.800 32 L CB 0.765 42.807 42.059 -0.028 0.000 1.290 32 L HN -0.197 nan 8.230 nan 0.000 0.462 33 P HA 0.163 nan 4.420 nan 0.000 0.276 33 P C -1.100 176.161 177.300 -0.065 0.000 1.230 33 P CA -0.209 62.877 63.100 -0.024 0.000 0.776 33 P CB 0.598 32.286 31.700 -0.020 0.000 0.888 34 T N 2.659 117.163 114.554 -0.083 0.000 2.786 34 T HA 0.301 4.648 4.350 -0.004 0.000 0.283 34 T C -0.157 174.344 174.700 -0.332 0.000 0.992 34 T CA -0.390 61.565 62.100 -0.242 0.000 0.954 34 T CB 0.527 69.206 68.868 -0.314 0.000 0.934 34 T HN 0.273 nan 8.240 nan 0.000 0.440 35 N N 1.733 120.213 118.700 -0.367 0.000 2.392 35 N HA 0.481 5.219 4.740 -0.004 0.000 0.283 35 N C -1.399 173.872 175.510 -0.399 0.000 1.003 35 N CA -0.501 52.379 53.050 -0.282 0.000 0.892 35 N CB 0.693 39.091 38.487 -0.147 0.000 1.193 35 N HN 0.465 nan 8.380 nan 0.000 0.487 36 Y N 0.501 120.703 120.300 -0.163 0.000 2.403 36 Y HA 0.593 5.141 4.550 -0.004 0.000 0.323 36 Y C 0.687 176.377 175.900 -0.350 0.000 1.226 36 Y CA -0.564 57.371 58.100 -0.275 0.000 1.235 36 Y CB 1.604 39.847 38.460 -0.361 0.000 1.248 36 Y HN 0.490 nan 8.280 nan 0.000 0.489 37 S N 1.322 116.911 115.700 -0.184 0.000 2.570 37 S HA 0.720 5.187 4.470 -0.004 0.000 0.270 37 S C -1.872 172.690 174.600 -0.063 0.000 1.149 37 S CA -0.977 57.171 58.200 -0.086 0.000 0.837 37 S CB 1.671 64.855 63.200 -0.028 0.000 1.124 37 S HN 0.721 nan 8.310 nan 0.000 0.465 38 L N 2.094 123.393 121.223 0.127 0.000 2.406 38 L HA 0.769 5.107 4.340 -0.004 0.000 0.272 38 L C -0.726 176.244 176.870 0.168 0.000 0.980 38 L CA -0.165 54.717 54.840 0.070 0.000 0.831 38 L CB 2.069 44.167 42.059 0.065 0.000 1.253 38 L HN 1.153 nan 8.230 nan 0.000 0.406 39 T N 0.798 115.457 114.554 0.176 0.000 2.887 39 T HA 0.705 5.053 4.350 -0.004 0.000 0.288 39 T C -0.864 174.036 174.700 0.334 0.000 1.021 39 T CA -0.554 61.697 62.100 0.252 0.000 1.000 39 T CB 1.742 70.679 68.868 0.115 0.000 1.034 39 T HN 0.568 nan 8.240 nan 0.000 0.467 40 Y N -1.020 119.356 120.300 0.128 0.000 2.609 40 Y HA 0.791 5.338 4.550 -0.004 0.000 0.336 40 Y C -0.852 175.096 175.900 0.079 0.000 1.129 40 Y CA -1.158 57.032 58.100 0.149 0.000 1.040 40 Y CB 1.474 40.114 38.460 0.301 0.000 1.310 40 Y HN 0.791 nan 8.280 nan 0.000 0.460 41 S N 2.090 117.774 115.700 -0.027 0.000 2.502 41 S HA 0.502 4.970 4.470 -0.004 0.000 0.304 41 S C -1.274 173.262 174.600 -0.106 0.000 1.097 41 S CA -0.910 57.157 58.200 -0.221 0.000 1.045 41 S CB 0.915 64.011 63.200 -0.174 0.000 1.019 41 S HN 0.672 nan 8.310 nan 0.000 0.481 42 K N 2.414 122.697 120.400 -0.195 0.000 2.185 42 K HA 0.197 4.515 4.320 -0.004 0.000 0.271 42 K C 0.262 176.771 176.600 -0.150 0.000 1.013 42 K CA -0.514 55.632 56.287 -0.234 0.000 0.943 42 K CB 0.683 33.093 32.500 -0.150 0.000 0.998 42 K HN 0.697 nan 8.250 nan 0.000 0.468 43 E N 0.396 120.509 120.200 -0.146 0.000 2.481 43 E HA -0.100 4.247 4.350 -0.004 0.000 0.263 43 E C 0.865 177.437 176.600 -0.046 0.000 0.992 43 E CA 1.149 57.514 56.400 -0.058 0.000 0.938 43 E CB 0.296 29.973 29.700 -0.039 0.000 0.933 43 E HN 0.735 nan 8.360 nan 0.000 0.453 44 G N 3.955 112.740 108.800 -0.025 0.000 3.444 44 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.222 44 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.222 44 G C 0.159 175.042 174.900 -0.028 0.000 1.358 44 G CA 0.396 45.484 45.100 -0.020 0.000 0.880 44 G HN 0.652 nan 8.290 nan 0.000 0.555 45 E N 1.566 121.742 120.200 -0.040 0.000 2.425 45 E HA 0.361 4.709 4.350 -0.004 0.000 0.258 45 E C 0.601 177.147 176.600 -0.089 0.000 1.151 45 E CA 0.679 57.046 56.400 -0.056 0.000 0.958 45 E CB 0.239 29.905 29.700 -0.056 0.000 0.968 45 E HN 0.676 nan 8.360 nan 0.000 0.451 46 K N -0.157 120.183 120.400 -0.099 0.000 2.934 46 K HA 0.220 4.538 4.320 -0.004 0.000 0.210 46 K C -0.753 175.755 176.600 -0.154 0.000 1.122 46 K CA -0.275 55.948 56.287 -0.107 0.000 1.033 46 K CB 0.536 33.000 32.500 -0.061 0.000 0.779 46 K HN 0.133 nan 8.250 nan 0.000 0.459 47 T N 1.484 115.879 114.554 -0.265 0.000 2.771 47 T HA 0.247 4.594 4.350 -0.004 0.000 0.281 47 T C -0.196 174.119 174.700 -0.641 0.000 0.982 47 T CA -0.382 61.492 62.100 -0.377 0.000 0.978 47 T CB 1.663 70.323 68.868 -0.348 0.000 0.930 47 T HN 0.086 nan 8.240 nan 0.000 0.447 48 T N 3.645 117.944 114.554 -0.426 0.000 2.856 48 T HA 0.492 4.840 4.350 -0.004 0.000 0.292 48 T C -0.702 173.771 174.700 -0.380 0.000 0.980 48 T CA -0.399 61.462 62.100 -0.397 0.000 1.091 48 T CB 0.203 68.973 68.868 -0.164 0.000 0.936 48 T HN 0.401 nan 8.240 nan 0.000 0.503 49 Y N 0.597 120.742 120.300 -0.258 0.000 2.650 49 Y HA 0.640 5.187 4.550 -0.004 0.000 0.331 49 Y C 0.374 176.287 175.900 0.023 0.000 1.082 49 Y CA -1.919 56.074 58.100 -0.179 0.000 1.171 49 Y CB 1.013 39.280 38.460 -0.321 0.000 1.326 49 Y HN 0.592 nan 8.280 nan 0.000 0.513 50 E N 0.019 120.408 120.200 0.314 0.000 2.183 50 E HA 0.393 4.741 4.350 -0.004 0.000 0.271 50 E C -1.069 175.648 176.600 0.195 0.000 0.919 50 E CA -0.757 55.789 56.400 0.244 0.000 0.781 50 E CB 1.361 31.146 29.700 0.143 0.000 1.140 50 E HN 0.772 nan 8.360 nan 0.000 0.402 51 c N 6.879 125.499 118.600 0.033 0.000 2.538 51 c HA 0.132 4.700 4.570 -0.004 0.000 0.408 51 c C -1.340 172.421 174.090 -0.549 0.000 1.421 51 c CA -0.832 55.244 56.329 -0.422 0.000 1.642 51 c CB -0.013 42.078 42.510 -0.698 0.000 2.553 51 c HN 0.771 nan 8.230 nan 0.000 0.604 52 P HA 0.127 nan 4.420 nan 0.000 0.222 52 P C -0.293 176.721 177.300 -0.476 0.000 1.157 52 P CA 1.172 63.908 63.100 -0.608 0.000 0.816 52 P CB 0.121 31.201 31.700 -1.032 0.000 0.813 53 D N -1.540 118.499 120.400 -0.603 0.000 2.476 53 D HA 0.158 4.795 4.640 -0.004 0.000 0.251 53 D C -0.362 175.704 176.300 -0.391 0.000 1.291 53 D CA -0.610 53.179 54.000 -0.353 0.000 0.939 53 D CB 0.828 41.544 40.800 -0.140 0.000 1.221 53 D HN -0.054 nan 8.370 nan 0.000 0.567 54 Y N 1.744 121.993 120.300 -0.085 0.000 2.510 54 Y HA 0.103 4.650 4.550 -0.004 0.000 0.273 54 Y C 2.101 177.969 175.900 -0.053 0.000 1.119 54 Y CA 0.368 58.447 58.100 -0.036 0.000 1.286 54 Y CB 0.873 39.355 38.460 0.036 0.000 1.061 54 Y HN 0.189 nan 8.280 nan 0.000 0.542 55 K N -0.954 119.490 120.400 0.072 0.000 2.168 55 K HA 0.028 4.345 4.320 -0.004 0.000 0.201 55 K C 1.807 178.372 176.600 -0.057 0.000 1.049 55 K CA 1.299 57.598 56.287 0.020 0.000 0.974 55 K CB -0.335 32.177 32.500 0.019 0.000 0.792 55 K HN 0.021 nan 8.250 nan 0.000 0.463 56 T N 1.545 116.032 114.554 -0.112 0.000 2.665 56 T HA -0.120 4.227 4.350 -0.004 0.000 0.268 56 T C 1.973 176.512 174.700 -0.268 0.000 1.035 56 T CA 1.792 63.738 62.100 -0.258 0.000 1.151 56 T CB -0.184 68.386 68.868 -0.496 0.000 0.862 56 T HN 0.107 nan 8.240 nan 0.000 0.438 57 S N -0.102 115.477 115.700 -0.203 0.000 2.558 57 S HA 0.450 4.918 4.470 -0.004 0.000 0.217 57 S C 1.281 175.889 174.600 0.013 0.000 0.975 57 S CA 0.299 58.433 58.200 -0.110 0.000 0.912 57 S CB 0.141 63.230 63.200 -0.185 0.000 0.776 57 S HN 0.842 nan 8.310 nan 0.000 0.526 58 G N 1.773 110.551 108.800 -0.037 0.000 2.456 58 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.204 58 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.204 58 G C -3.293 171.597 174.900 -0.017 0.000 1.193 58 G CA -0.908 44.188 45.100 -0.008 0.000 1.220 58 G HN 0.252 nan 8.290 nan 0.000 0.565 59 P HA 0.484 nan 4.420 nan 0.000 0.294 59 P C -0.242 176.973 177.300 -0.142 0.000 1.294 59 P CA -0.294 62.782 63.100 -0.040 0.000 0.827 59 P CB 1.008 32.692 31.700 -0.028 0.000 0.992 60 N N -0.454 118.102 118.700 -0.239 0.000 2.747 60 N HA -0.118 4.619 4.740 -0.004 0.000 0.249 60 N C -0.751 173.912 175.510 -1.412 0.000 1.107 60 N CA 1.355 53.913 53.050 -0.819 0.000 0.707 60 N CB -1.666 36.478 38.487 -0.572 0.000 1.054 60 N HN 0.655 nan 8.380 nan 0.000 0.555 61 S N -1.938 113.174 115.700 -0.979 0.000 2.546 61 S HA 0.627 5.095 4.470 -0.004 0.000 0.274 61 S C -0.434 173.840 174.600 -0.544 0.000 1.121 61 S CA -0.793 56.879 58.200 -0.880 0.000 0.887 61 S CB 2.930 65.800 63.200 -0.550 0.000 1.094 61 S HN 0.282 nan 8.310 nan 0.000 0.474 62 c N 4.072 122.342 118.600 -0.550 0.000 2.319 62 c HA 0.794 5.361 4.570 -0.004 0.000 0.323 62 c C -0.750 172.939 174.090 -0.668 0.000 1.277 62 c CA -0.704 55.330 56.329 -0.492 0.000 1.517 62 c CB -0.659 41.618 42.510 -0.387 0.000 2.206 62 c HN 0.841 nan 8.230 nan 0.000 0.486 63 F N 5.697 125.183 119.950 -0.772 0.000 2.443 63 F HA 0.735 5.260 4.527 -0.004 0.000 0.335 63 F C -1.146 174.170 175.800 -0.808 0.000 1.104 63 F CA -1.015 56.583 58.000 -0.670 0.000 1.013 63 F CB 0.812 39.573 39.000 -0.399 0.000 1.136 63 F HN 0.577 nan 8.300 nan 0.000 0.470 64 F N 4.638 123.745 119.950 -1.406 0.000 2.375 64 F HA 0.322 4.847 4.527 -0.004 0.000 0.361 64 F C 0.551 175.755 175.800 -0.993 0.000 1.117 64 F CA -0.692 56.709 58.000 -0.999 0.000 1.037 64 F CB 1.244 39.729 39.000 -0.858 0.000 1.192 64 F HN 0.571 nan 8.300 nan 0.000 0.452 65 S N 2.856 118.357 115.700 -0.331 0.000 2.598 65 S HA 0.101 4.568 4.470 -0.004 0.000 0.256 65 S C 1.378 175.990 174.600 0.020 0.000 1.350 65 S CA -0.492 57.668 58.200 -0.066 0.000 0.984 65 S CB 0.810 64.121 63.200 0.186 0.000 0.930 65 S HN 0.743 nan 8.310 nan 0.000 0.577 66 K N 0.325 120.735 120.400 0.017 0.000 2.074 66 K HA -0.229 4.088 4.320 -0.004 0.000 0.209 66 K C 2.439 179.014 176.600 -0.042 0.000 1.048 66 K CA 1.835 58.121 56.287 -0.002 0.000 0.926 66 K CB -0.379 32.108 32.500 -0.022 0.000 0.713 66 K HN 0.750 nan 8.250 nan 0.000 0.444 67 Q N 0.045 119.762 119.800 -0.137 0.000 2.112 67 Q HA -0.218 4.119 4.340 -0.004 0.000 0.206 67 Q C 1.413 177.234 176.000 -0.299 0.000 0.987 67 Q CA 1.871 57.481 55.803 -0.321 0.000 0.858 67 Q CB -0.010 28.358 28.738 -0.617 0.000 0.905 67 Q HN 0.484 nan 8.270 nan 0.000 0.420 68 Y N -0.666 119.680 120.300 0.078 0.000 2.509 68 Y HA 0.184 4.731 4.550 -0.004 0.000 0.270 68 Y C 0.894 176.919 175.900 0.209 0.000 1.103 68 Y CA 0.094 58.299 58.100 0.175 0.000 1.278 68 Y CB 0.384 39.001 38.460 0.263 0.000 1.087 68 Y HN -0.123 nan 8.280 nan 0.000 0.542 69 T N 1.776 116.490 114.554 0.268 0.000 2.907 69 T HA 0.377 4.724 4.350 -0.004 0.000 0.298 69 T C -0.088 174.690 174.700 0.130 0.000 1.017 69 T CA -0.168 62.041 62.100 0.181 0.000 1.118 69 T CB 0.539 69.506 68.868 0.165 0.000 0.948 69 T HN 0.256 nan 8.240 nan 0.000 0.531 70 S N 2.986 118.757 115.700 0.120 0.000 2.626 70 S HA 0.473 4.940 4.470 -0.004 0.000 0.275 70 S C -0.404 174.202 174.600 0.009 0.000 1.175 70 S CA -1.148 57.108 58.200 0.093 0.000 0.982 70 S CB 0.638 63.918 63.200 0.134 0.000 1.093 70 S HN 0.573 nan 8.310 nan 0.000 0.472 71 I N 0.490 120.985 120.570 -0.126 0.000 3.079 71 I HA 0.281 4.448 4.170 -0.004 0.000 0.295 71 I C 0.958 176.936 176.117 -0.231 0.000 1.094 71 I CA -0.386 60.648 61.300 -0.443 0.000 1.295 71 I CB -0.538 36.833 38.000 -1.047 0.000 1.443 71 I HN 1.061 nan 8.210 nan 0.000 0.607 72 W N -0.200 121.035 121.300 -0.108 0.000 4.973 72 W HA -0.216 4.442 4.660 -0.004 0.000 0.350 72 W C 0.200 176.676 176.519 -0.071 0.000 1.280 72 W CA 0.358 57.641 57.345 -0.103 0.000 0.854 72 W CB -1.589 27.830 29.460 -0.068 0.000 2.367 72 W HN 0.584 nan 8.180 nan 0.000 1.511 73 K N 0.251 120.669 120.400 0.030 0.000 2.259 73 K HA 0.611 4.929 4.320 -0.004 0.000 0.249 73 K C -0.039 176.532 176.600 -0.049 0.000 0.942 73 K CA -1.086 55.175 56.287 -0.044 0.000 0.816 73 K CB 1.735 34.130 32.500 -0.174 0.000 1.155 73 K HN -0.096 nan 8.250 nan 0.000 0.428 74 I N 3.391 123.934 120.570 -0.045 0.000 2.347 74 I HA 0.160 4.328 4.170 -0.004 0.000 0.283 74 I C -0.644 175.510 176.117 0.062 0.000 1.058 74 I CA -0.704 60.638 61.300 0.069 0.000 1.202 74 I CB 0.253 38.327 38.000 0.123 0.000 1.386 74 I HN 0.370 nan 8.210 nan 0.000 0.475 75 Y N 6.430 126.771 120.300 0.068 0.000 2.496 75 Y HA 0.179 4.726 4.550 -0.004 0.000 0.334 75 Y C 0.722 176.686 175.900 0.107 0.000 1.080 75 Y CA -0.047 58.118 58.100 0.108 0.000 1.355 75 Y CB 0.351 38.842 38.460 0.051 0.000 1.193 75 Y HN 0.393 nan 8.280 nan 0.000 0.523 76 I N 6.169 126.847 120.570 0.180 0.000 2.257 76 I HA 0.197 4.365 4.170 -0.004 0.000 0.290 76 I C -0.363 175.769 176.117 0.024 0.000 1.137 76 I CA -0.056 61.181 61.300 -0.105 0.000 1.255 76 I CB -0.362 37.542 38.000 -0.160 0.000 1.485 76 I HN 0.446 nan 8.210 nan 0.000 0.534 77 I N 3.955 124.577 120.570 0.087 0.000 2.441 77 I HA 0.183 4.350 4.170 -0.004 0.000 0.287 77 I C 0.627 176.791 176.117 0.077 0.000 1.049 77 I CA 0.497 61.902 61.300 0.175 0.000 1.381 77 I CB 1.343 39.468 38.000 0.208 0.000 1.409 77 I HN 0.429 nan 8.210 nan 0.000 0.523 78 T N 6.064 120.677 114.554 0.099 0.000 2.971 78 T HA 0.487 4.835 4.350 -0.004 0.000 0.304 78 T C -1.418 173.304 174.700 0.036 0.000 1.038 78 T CA -0.526 61.602 62.100 0.047 0.000 1.007 78 T CB 1.345 70.218 68.868 0.009 0.000 1.055 78 T HN 0.303 nan 8.240 nan 0.000 0.451 79 V N 5.543 125.453 119.914 -0.007 0.000 2.513 79 V HA 0.654 4.772 4.120 -0.004 0.000 0.299 79 V C -1.061 174.978 176.094 -0.092 0.000 1.035 79 V CA -0.829 61.408 62.300 -0.104 0.000 0.889 79 V CB 1.750 33.409 31.823 -0.274 0.000 0.988 79 V HN 0.934 nan 8.190 nan 0.000 0.440 80 N N 5.795 124.432 118.700 -0.105 0.000 2.558 80 N HA 0.483 5.221 4.740 -0.004 0.000 0.242 80 N C -0.149 175.302 175.510 -0.099 0.000 0.979 80 N CA -0.129 52.876 53.050 -0.074 0.000 0.931 80 N CB 1.708 40.158 38.487 -0.062 0.000 1.122 80 N HN 0.841 nan 8.380 nan 0.000 0.508 81 A N 1.745 124.524 122.820 -0.068 0.000 2.454 81 A HA 0.442 4.759 4.320 -0.004 0.000 0.260 81 A C 0.286 177.719 177.584 -0.250 0.000 1.106 81 A CA -0.024 51.875 52.037 -0.230 0.000 0.780 81 A CB -0.154 18.810 19.000 -0.060 0.000 1.044 81 A HN 0.528 nan 8.150 nan 0.000 0.498 82 T N 1.054 115.395 114.554 -0.355 0.000 3.198 82 T HA 0.356 4.703 4.350 -0.004 0.000 0.352 82 T C -0.244 174.322 174.700 -0.223 0.000 1.197 82 T CA -0.596 61.369 62.100 -0.225 0.000 1.427 82 T CB -0.538 68.230 68.868 -0.166 0.000 0.983 82 T HN 0.906 nan 8.240 nan 0.000 0.560 83 N N 1.082 119.669 118.700 -0.187 0.000 2.418 83 N HA 0.186 4.924 4.740 -0.004 0.000 0.283 83 N C 1.235 176.688 175.510 -0.095 0.000 1.267 83 N CA -0.988 51.975 53.050 -0.144 0.000 0.975 83 N CB 0.957 39.372 38.487 -0.120 0.000 1.167 83 N HN 0.363 nan 8.380 nan 0.000 0.581 84 Q N -0.691 119.065 119.800 -0.072 0.000 2.364 84 Q HA -0.063 4.275 4.340 -0.004 0.000 0.207 84 Q C 0.155 176.129 176.000 -0.043 0.000 0.970 84 Q CA 0.857 56.628 55.803 -0.053 0.000 0.888 84 Q CB 0.050 28.762 28.738 -0.042 0.000 0.951 84 Q HN 0.731 nan 8.270 nan 0.000 0.469 85 M N 0.032 119.606 119.600 -0.043 0.000 1.986 85 M HA 0.420 4.898 4.480 -0.004 0.000 0.247 85 M C -0.642 175.637 176.300 -0.034 0.000 0.851 85 M CA 0.277 55.558 55.300 -0.033 0.000 0.785 85 M CB 1.210 33.794 32.600 -0.026 0.000 1.554 85 M HN 0.223 nan 8.290 nan 0.000 0.361 86 G N 1.411 110.189 108.800 -0.037 0.000 2.396 86 G HA2 0.222 4.180 3.960 -0.004 0.000 0.254 86 G HA3 0.222 4.180 3.960 -0.004 0.000 0.254 86 G C -1.217 173.653 174.900 -0.049 0.000 1.248 86 G CA -0.394 44.684 45.100 -0.037 0.000 1.033 86 G HN 1.639 nan 8.290 nan 0.000 0.502 87 S N -2.070 113.602 115.700 -0.047 0.000 2.680 87 S HA 0.837 5.304 4.470 -0.004 0.000 0.284 87 S C -0.689 173.885 174.600 -0.042 0.000 1.055 87 S CA 0.546 58.711 58.200 -0.058 0.000 0.849 87 S CB 1.009 64.175 63.200 -0.058 0.000 1.068 87 S HN 2.678 nan 8.310 nan 0.000 0.453 88 S N 0.430 116.102 115.700 -0.045 0.000 2.537 88 S HA 0.864 5.332 4.470 -0.004 0.000 0.270 88 S C -0.635 173.951 174.600 -0.022 0.000 1.142 88 S CA -0.706 57.479 58.200 -0.025 0.000 0.870 88 S CB 1.612 64.805 63.200 -0.012 0.000 1.112 88 S HN 0.915 nan 8.310 nan 0.000 0.466 89 S N 1.365 117.058 115.700 -0.011 0.000 2.758 89 S HA 0.844 5.312 4.470 -0.004 0.000 0.292 89 S C 0.312 174.916 174.600 0.006 0.000 1.131 89 S CA -0.528 57.667 58.200 -0.008 0.000 0.997 89 S CB 1.210 64.405 63.200 -0.007 0.000 1.111 89 S HN 1.114 nan 8.310 nan 0.000 0.552 90 S N 0.230 115.935 115.700 0.007 0.000 2.713 90 S HA 0.390 4.857 4.470 -0.004 0.000 0.283 90 S C -0.714 173.895 174.600 0.015 0.000 1.161 90 S CA -0.826 57.386 58.200 0.020 0.000 0.999 90 S CB 0.716 63.934 63.200 0.030 0.000 1.039 90 S HN 0.618 nan 8.310 nan 0.000 0.548 91 D N 3.088 123.499 120.400 0.018 0.000 2.346 91 D HA 0.233 4.871 4.640 -0.004 0.000 0.260 91 D C -1.841 174.464 176.300 0.008 0.000 1.252 91 D CA -0.990 53.018 54.000 0.014 0.000 0.895 91 D CB 0.610 41.416 40.800 0.010 0.000 1.097 91 D HN 0.388 nan 8.370 nan 0.000 0.489 92 P HA -0.006 nan 4.420 nan 0.000 0.266 92 P C -0.448 176.788 177.300 -0.106 0.000 1.193 92 P CA -0.315 62.739 63.100 -0.078 0.000 0.770 92 P CB 0.867 32.492 31.700 -0.125 0.000 0.836 93 L N 3.168 124.303 121.223 -0.148 0.000 2.381 93 L HA 0.469 4.806 4.340 -0.004 0.000 0.268 93 L C -1.388 175.383 176.870 -0.164 0.000 0.997 93 L CA -0.877 53.934 54.840 -0.049 0.000 0.818 93 L CB 1.616 43.738 42.059 0.106 0.000 1.310 93 L HN 0.199 nan 8.230 nan 0.000 0.416 94 Y N 4.361 124.753 120.300 0.154 0.000 2.587 94 Y HA 0.590 5.138 4.550 -0.003 0.000 0.328 94 Y C -0.482 175.513 175.900 0.159 0.000 0.980 94 Y CA -0.626 57.562 58.100 0.148 0.000 1.272 94 Y CB 1.535 40.063 38.460 0.114 0.000 1.094 94 Y HN 0.281 nan 8.280 nan 0.000 0.503 95 V N 3.908 123.983 119.914 0.268 0.000 2.409 95 V HA 0.291 4.409 4.120 -0.004 0.000 0.291 95 V C -0.832 175.354 176.094 0.154 0.000 1.020 95 V CA -0.907 61.509 62.300 0.193 0.000 0.848 95 V CB 1.649 33.560 31.823 0.146 0.000 0.990 95 V HN 0.665 nan 8.190 nan 0.000 0.430 96 D N 3.841 124.298 120.400 0.096 0.000 2.192 96 D HA 0.360 4.997 4.640 -0.004 0.000 0.246 96 D C 0.796 176.964 176.300 -0.221 0.000 1.042 96 D CA -0.730 53.263 54.000 -0.013 0.000 0.847 96 D CB 1.946 42.744 40.800 -0.004 0.000 1.186 96 D HN 0.158 nan 8.370 nan 0.000 0.461 97 V N 1.552 121.241 119.914 -0.374 0.000 2.867 97 V HA -0.241 3.876 4.120 -0.004 0.000 0.260 97 V C 1.957 177.780 176.094 -0.450 0.000 1.099 97 V CA 1.939 63.928 62.300 -0.519 0.000 1.122 97 V CB -1.451 30.012 31.823 -0.599 0.000 0.708 97 V HN 0.693 nan 8.190 nan 0.000 0.490 98 T N 0.470 114.667 114.554 -0.595 0.000 2.622 98 T HA -0.223 4.124 4.350 -0.004 0.000 0.266 98 T C 1.408 175.728 174.700 -0.632 0.000 1.047 98 T CA 2.262 63.867 62.100 -0.824 0.000 1.159 98 T CB -0.482 67.621 68.868 -1.274 0.000 0.863 98 T HN 0.665 nan 8.240 nan 0.000 0.422 99 Y N 1.329 121.557 120.300 -0.120 0.000 2.571 99 Y HA 0.471 5.019 4.550 -0.004 0.000 0.275 99 Y C 1.385 177.257 175.900 -0.047 0.000 1.179 99 Y CA -0.790 57.245 58.100 -0.108 0.000 1.242 99 Y CB -0.681 37.723 38.460 -0.093 0.000 1.126 99 Y HN 0.292 nan 8.280 nan 0.000 0.524 100 I N -2.502 118.109 120.570 0.069 0.000 3.856 100 I HA 0.345 4.513 4.170 -0.004 0.000 0.333 100 I C -0.595 175.641 176.117 0.198 0.000 1.525 100 I CA -0.451 60.963 61.300 0.190 0.000 1.173 100 I CB -0.174 37.905 38.000 0.131 0.000 1.175 100 I HN -0.218 nan 8.210 nan 0.000 0.424 101 V N 1.729 121.719 119.914 0.126 0.000 2.649 101 V HA 0.383 4.501 4.120 -0.004 0.000 0.292 101 V C 0.076 176.299 176.094 0.215 0.000 1.055 101 V CA -0.151 62.224 62.300 0.125 0.000 1.023 101 V CB 1.059 32.886 31.823 0.006 0.000 0.992 101 V HN 0.537 nan 8.190 nan 0.000 0.480 102 E N 4.860 125.183 120.200 0.205 0.000 2.539 102 E HA 0.369 4.717 4.350 -0.004 0.000 0.332 102 E C -2.994 173.683 176.600 0.128 0.000 0.910 102 E CA -1.139 55.368 56.400 0.178 0.000 0.785 102 E CB 2.493 32.297 29.700 0.174 0.000 1.406 102 E HN 0.522 nan 8.360 nan 0.000 0.391 103 P HA 0.182 nan 4.420 nan 0.000 0.280 103 P C -0.768 176.542 177.300 0.015 0.000 1.272 103 P CA -0.556 62.562 63.100 0.029 0.000 0.819 103 P CB 0.661 32.347 31.700 -0.024 0.000 1.122 104 E N 0.774 120.972 120.200 -0.003 0.000 2.351 104 E HA 0.321 4.669 4.350 -0.004 0.000 0.255 104 E C -2.369 174.231 176.600 -0.001 0.000 1.188 104 E CA -1.935 54.465 56.400 0.001 0.000 0.940 104 E CB -1.024 28.678 29.700 0.003 0.000 1.094 104 E HN 0.273 nan 8.360 nan 0.000 0.474 105 P HA 0.260 nan 4.420 nan 0.000 0.276 105 P C -2.509 174.816 177.300 0.042 0.000 1.252 105 P CA -1.559 61.549 63.100 0.014 0.000 0.802 105 P CB -0.520 31.187 31.700 0.011 0.000 1.035 106 P HA 0.058 nan 4.420 nan 0.000 0.267 106 P C -0.060 177.286 177.300 0.076 0.000 1.201 106 P CA 0.533 63.695 63.100 0.103 0.000 0.775 106 P CB 0.292 31.992 31.700 0.001 0.000 0.854 107 R N 0.501 121.069 120.500 0.113 0.000 2.867 107 R HA 0.544 4.881 4.340 -0.004 0.000 0.268 107 R C -0.754 175.610 176.300 0.107 0.000 1.014 107 R CA -1.062 55.089 56.100 0.086 0.000 0.946 107 R CB 0.496 30.835 30.300 0.064 0.000 1.208 107 R HN 0.284 nan 8.270 nan 0.000 0.477 108 N N -0.379 118.367 118.700 0.076 0.000 2.738 108 N HA -0.195 4.543 4.740 -0.004 0.000 0.249 108 N C -1.087 174.484 175.510 0.102 0.000 1.047 108 N CA 0.460 53.551 53.050 0.069 0.000 0.707 108 N CB -0.742 37.775 38.487 0.051 0.000 0.937 108 N HN 0.481 nan 8.380 nan 0.000 0.545 109 L N 1.488 122.776 121.223 0.107 0.000 2.485 109 L HA 0.258 4.596 4.340 -0.004 0.000 0.279 109 L C 0.465 177.390 176.870 0.092 0.000 1.124 109 L CA 0.329 55.249 54.840 0.133 0.000 0.888 109 L CB -0.059 42.047 42.059 0.079 0.000 1.217 109 L HN 0.269 nan 8.230 nan 0.000 0.464 110 T N 2.919 117.523 114.554 0.083 0.000 2.885 110 T HA 0.663 5.010 4.350 -0.004 0.000 0.285 110 T C -0.715 174.003 174.700 0.031 0.000 1.019 110 T CA -0.847 61.274 62.100 0.034 0.000 1.010 110 T CB 1.815 70.679 68.868 -0.007 0.000 1.022 110 T HN 0.462 nan 8.240 nan 0.000 0.466 111 L N 1.617 122.860 121.223 0.033 0.000 2.415 111 L HA 0.562 4.899 4.340 -0.004 0.000 0.268 111 L C -0.635 176.259 176.870 0.041 0.000 0.984 111 L CA -0.426 54.442 54.840 0.048 0.000 0.853 111 L CB 1.257 43.357 42.059 0.068 0.000 1.215 111 L HN 0.872 nan 8.230 nan 0.000 0.419 112 E N 2.747 122.982 120.200 0.058 0.000 2.212 112 E HA 0.672 5.019 4.350 -0.004 0.000 0.270 112 E C -1.187 175.422 176.600 0.015 0.000 0.956 112 E CA -0.946 55.495 56.400 0.068 0.000 0.825 112 E CB 2.443 32.237 29.700 0.156 0.000 1.167 112 E HN 0.412 nan 8.360 nan 0.000 0.400 113 V N 2.954 122.834 119.914 -0.056 0.000 2.472 113 V HA 0.441 4.559 4.120 -0.004 0.000 0.290 113 V C -0.123 175.815 176.094 -0.260 0.000 1.037 113 V CA -0.706 61.489 62.300 -0.175 0.000 0.908 113 V CB 1.256 33.004 31.823 -0.124 0.000 0.985 113 V HN 0.495 nan 8.190 nan 0.000 0.454 114 K N 3.136 123.203 120.400 -0.554 0.000 2.468 114 K HA 0.486 4.803 4.320 -0.004 0.000 0.252 114 K C -1.148 175.154 176.600 -0.498 0.000 0.932 114 K CA -0.679 55.268 56.287 -0.566 0.000 0.794 114 K CB 2.669 34.681 32.500 -0.813 0.000 1.241 114 K HN 0.682 nan 8.250 nan 0.000 0.428 115 Q N 3.043 122.725 119.800 -0.196 0.000 2.271 115 Q HA 0.453 4.791 4.340 -0.004 0.000 0.258 115 Q C 0.123 176.144 176.000 0.035 0.000 0.936 115 Q CA -0.488 55.278 55.803 -0.062 0.000 0.909 115 Q CB 2.100 30.812 28.738 -0.043 0.000 1.253 115 Q HN 0.519 nan 8.270 nan 0.000 0.440 116 L N 0.959 122.254 121.223 0.121 0.000 2.755 116 L HA 0.407 4.745 4.340 -0.004 0.000 0.243 116 L C 0.022 176.919 176.870 0.045 0.000 1.579 116 L CA -1.166 53.736 54.840 0.103 0.000 1.669 116 L CB 0.612 42.752 42.059 0.134 0.000 2.294 116 L HN 0.395 nan 8.230 nan 0.000 0.588 117 K N 1.579 121.992 120.400 0.022 0.000 2.315 117 K HA 0.085 4.402 4.320 -0.004 0.000 0.281 117 K C -1.589 175.015 176.600 0.007 0.000 1.086 117 K CA 0.447 56.736 56.287 0.003 0.000 1.042 117 K CB -0.888 31.603 32.500 -0.014 0.000 0.949 117 K HN 0.379 nan 8.250 nan 0.000 0.450 118 D N 3.170 123.574 120.400 0.007 0.000 7.535 118 D HA -0.202 4.436 4.640 -0.004 0.000 0.259 118 D C -0.487 175.821 176.300 0.013 0.000 2.071 118 D CA 1.376 55.379 54.000 0.005 0.000 1.897 118 D CB -0.099 40.700 40.800 -0.002 0.000 0.821 118 D HN 0.759 nan 8.370 nan 0.000 0.521 119 K N -0.332 120.075 120.400 0.013 0.000 3.034 119 K HA -0.379 3.939 4.320 -0.004 0.000 0.255 119 K C -0.606 176.015 176.600 0.035 0.000 0.903 119 K CA 1.752 58.049 56.287 0.017 0.000 0.667 119 K CB -0.747 31.760 32.500 0.012 0.000 1.335 119 K HN 0.501 nan 8.250 nan 0.000 0.479 120 K N 1.524 121.956 120.400 0.054 0.000 2.559 120 K HA 0.163 4.480 4.320 -0.004 0.000 0.249 120 K C -0.985 175.695 176.600 0.133 0.000 0.958 120 K CA -0.280 56.072 56.287 0.108 0.000 0.901 120 K CB 1.495 34.067 32.500 0.120 0.000 1.124 120 K HN 0.322 nan 8.250 nan 0.000 0.437 121 T N 1.586 116.207 114.554 0.111 0.000 3.053 121 T HA 0.302 4.650 4.350 -0.004 0.000 0.363 121 T C -0.363 174.342 174.700 0.009 0.000 1.239 121 T CA -0.734 61.378 62.100 0.020 0.000 1.071 121 T CB -0.323 68.524 68.868 -0.035 0.000 1.089 121 T HN 0.417 nan 8.240 nan 0.000 0.527 122 Y N 2.255 122.495 120.300 -0.101 0.000 2.376 122 Y HA 0.775 5.322 4.550 -0.004 0.000 0.325 122 Y C -0.569 175.192 175.900 -0.231 0.000 1.199 122 Y CA -2.196 55.727 58.100 -0.296 0.000 1.206 122 Y CB 0.827 38.963 38.460 -0.540 0.000 1.229 122 Y HN 0.466 nan 8.280 nan 0.000 0.480 123 L N 4.691 125.795 121.223 -0.198 0.000 2.255 123 L HA 0.325 4.663 4.340 -0.004 0.000 0.289 123 L C -1.423 175.497 176.870 0.082 0.000 1.046 123 L CA -0.598 54.173 54.840 -0.115 0.000 0.816 123 L CB 0.234 42.230 42.059 -0.105 0.000 1.197 123 L HN 0.786 nan 8.230 nan 0.000 0.427 124 W N 6.845 128.084 121.300 -0.102 0.000 2.311 124 W HA 0.505 5.162 4.660 -0.004 0.000 0.317 124 W C -0.922 175.631 176.519 0.056 0.000 1.065 124 W CA -1.048 56.321 57.345 0.039 0.000 1.364 124 W CB 1.000 30.519 29.460 0.098 0.000 1.233 124 W HN 0.272 nan 8.180 nan 0.000 0.409 125 V N 7.103 127.081 119.914 0.106 0.000 2.385 125 V HA 0.396 4.513 4.120 -0.004 0.000 0.269 125 V C 0.303 176.356 176.094 -0.069 0.000 1.043 125 V CA -0.914 61.476 62.300 0.150 0.000 0.906 125 V CB 0.679 32.765 31.823 0.439 0.000 0.995 125 V HN 0.264 nan 8.190 nan 0.000 0.467 126 K N 3.745 124.076 120.400 -0.115 0.000 2.385 126 K HA 0.710 5.027 4.320 -0.004 0.000 0.248 126 K C -1.128 175.479 176.600 0.012 0.000 0.955 126 K CA -0.482 55.567 56.287 -0.396 0.000 0.816 126 K CB 3.209 35.368 32.500 -0.570 0.000 1.250 126 K HN 0.903 nan 8.250 nan 0.000 0.434 127 W N -1.050 120.117 121.300 -0.222 0.000 2.946 127 W HA 0.404 5.061 4.660 -0.005 0.000 0.364 127 W C -1.607 174.809 176.519 -0.171 0.000 1.134 127 W CA -0.817 56.431 57.345 -0.162 0.000 1.140 127 W CB -0.207 29.171 29.460 -0.137 0.000 1.463 127 W HN 0.499 nan 8.180 nan 0.000 0.564 128 S N -0.046 115.769 115.700 0.190 0.000 2.569 128 S HA 0.844 5.312 4.470 -0.004 0.000 0.280 128 S C -2.983 171.767 174.600 0.251 0.000 1.111 128 S CA -1.625 56.632 58.200 0.094 0.000 0.887 128 S CB 2.346 65.562 63.200 0.026 0.000 1.095 128 S HN 0.369 nan 8.310 nan 0.000 0.476 129 P HA 0.396 nan 4.420 nan 0.000 0.274 129 P C -2.744 174.628 177.300 0.119 0.000 1.237 129 P CA -1.373 61.881 63.100 0.256 0.000 0.793 129 P CB -0.756 31.091 31.700 0.245 0.000 0.977 130 P HA -0.041 nan 4.420 nan 0.000 0.264 130 P C 1.193 178.487 177.300 -0.011 0.000 1.193 130 P CA 0.477 63.585 63.100 0.013 0.000 0.763 130 P CB 0.020 31.702 31.700 -0.030 0.000 0.810 131 T N 3.124 117.680 114.554 0.003 0.000 2.778 131 T HA -0.161 4.186 4.350 -0.004 0.000 0.269 131 T C 1.585 176.280 174.700 -0.009 0.000 1.050 131 T CA 1.376 63.478 62.100 0.003 0.000 1.137 131 T CB -0.520 68.352 68.868 0.008 0.000 0.860 131 T HN 0.148 nan 8.240 nan 0.000 0.468 132 I N 1.787 122.344 120.570 -0.021 0.000 2.179 132 I HA -0.035 4.133 4.170 -0.004 0.000 0.242 132 I C 1.698 177.787 176.117 -0.047 0.000 1.088 132 I CA 1.053 62.341 61.300 -0.021 0.000 1.357 132 I CB -2.515 35.475 38.000 -0.017 0.000 1.051 132 I HN 0.412 nan 8.210 nan 0.000 0.409 133 T N 0.620 115.092 114.554 -0.135 0.000 2.888 133 T HA 0.043 4.391 4.350 -0.004 0.000 0.301 133 T C 0.192 174.850 174.700 -0.070 0.000 1.001 133 T CA -0.467 61.475 62.100 -0.264 0.000 1.147 133 T CB 1.095 69.562 68.868 -0.669 0.000 0.931 133 T HN 0.056 nan 8.240 nan 0.000 0.541 134 D N 3.066 123.510 120.400 0.073 0.000 2.564 134 D HA 0.207 4.844 4.640 -0.004 0.000 0.226 134 D C 1.411 177.866 176.300 0.258 0.000 1.149 134 D CA -0.579 53.526 54.000 0.176 0.000 0.994 134 D CB 0.261 41.196 40.800 0.225 0.000 1.029 134 D HN 0.527 nan 8.370 nan 0.000 0.517 135 V N 0.349 120.371 119.914 0.180 0.000 3.052 135 V HA 0.054 4.171 4.120 -0.004 0.000 0.254 135 V C 2.033 178.217 176.094 0.149 0.000 1.100 135 V CA 0.409 62.830 62.300 0.202 0.000 1.112 135 V CB -0.220 31.716 31.823 0.188 0.000 0.738 135 V HN 0.127 nan 8.190 nan 0.000 0.469 136 K N 1.889 122.361 120.400 0.118 0.000 2.057 136 K HA -0.109 4.208 4.320 -0.004 0.000 0.207 136 K C 2.203 178.859 176.600 0.095 0.000 1.049 136 K CA 2.023 58.363 56.287 0.089 0.000 0.931 136 K CB -0.524 32.014 32.500 0.065 0.000 0.714 136 K HN 0.729 nan 8.250 nan 0.000 0.440 137 T N -2.531 112.096 114.554 0.121 0.000 3.160 137 T HA 0.121 4.469 4.350 -0.004 0.000 0.257 137 T C 1.451 176.251 174.700 0.166 0.000 1.147 137 T CA 0.657 62.835 62.100 0.129 0.000 1.064 137 T CB 0.131 69.078 68.868 0.132 0.000 0.949 137 T HN 0.403 nan 8.240 nan 0.000 0.526 138 G N 0.671 109.572 108.800 0.168 0.000 2.245 138 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.264 138 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.264 138 G C 0.839 175.850 174.900 0.185 0.000 0.985 138 G CA 0.391 45.576 45.100 0.142 0.000 0.625 138 G HN 0.555 nan 8.290 nan 0.000 0.536 139 W N 0.213 121.556 121.300 0.072 0.000 2.301 139 W HA 0.031 4.689 4.660 -0.003 0.000 0.325 139 W C 0.715 177.272 176.519 0.062 0.000 1.250 139 W CA 1.429 58.819 57.345 0.075 0.000 1.261 139 W CB -0.226 29.290 29.460 0.093 0.000 1.157 139 W HN 0.244 nan 8.180 nan 0.000 0.473 140 F N 1.737 121.726 119.950 0.066 0.000 2.408 140 F HA 0.302 4.827 4.527 -0.003 0.000 0.344 140 F C 0.254 176.019 175.800 -0.059 0.000 1.112 140 F CA -0.103 57.853 58.000 -0.074 0.000 1.096 140 F CB 1.298 40.325 39.000 0.044 0.000 1.129 140 F HN -0.319 nan 8.300 nan 0.000 0.486 141 T N 7.484 121.944 114.554 -0.156 0.000 2.809 141 T HA 0.502 4.849 4.350 -0.004 0.000 0.284 141 T C -0.689 174.047 174.700 0.059 0.000 0.992 141 T CA -0.961 61.139 62.100 0.001 0.000 0.957 141 T CB 0.368 69.152 68.868 -0.141 0.000 0.942 141 T HN 0.476 nan 8.240 nan 0.000 0.439 142 M N 3.789 123.496 119.600 0.178 0.000 2.300 142 M HA 0.491 4.968 4.480 -0.004 0.000 0.348 142 M C 0.118 176.343 176.300 -0.126 0.000 1.151 142 M CA -0.482 54.811 55.300 -0.012 0.000 1.046 142 M CB 1.591 34.133 32.600 -0.097 0.000 1.647 142 M HN 0.768 nan 8.290 nan 0.000 0.451 143 E N 1.044 121.040 120.200 -0.340 0.000 2.254 143 E HA 0.627 4.974 4.350 -0.004 0.000 0.258 143 E C -1.606 174.627 176.600 -0.611 0.000 1.033 143 E CA -0.360 55.824 56.400 -0.360 0.000 0.893 143 E CB 1.810 31.420 29.700 -0.149 0.000 1.204 143 E HN 0.432 nan 8.360 nan 0.000 0.425 144 Y N -0.389 119.797 120.300 -0.190 0.000 2.644 144 Y HA 0.444 4.992 4.550 -0.004 0.000 0.338 144 Y C -0.432 175.454 175.900 -0.023 0.000 1.119 144 Y CA -0.793 57.314 58.100 0.012 0.000 1.060 144 Y CB 2.269 40.799 38.460 0.117 0.000 1.294 144 Y HN 0.356 nan 8.280 nan 0.000 0.472 145 E N 1.602 121.920 120.200 0.196 0.000 2.390 145 E HA 0.652 4.999 4.350 -0.004 0.000 0.277 145 E C -1.598 175.008 176.600 0.009 0.000 0.939 145 E CA -0.833 55.593 56.400 0.042 0.000 0.769 145 E CB 3.103 32.735 29.700 -0.113 0.000 1.251 145 E HN 0.573 nan 8.360 nan 0.000 0.450 146 I N -1.149 119.436 120.570 0.024 0.000 2.892 146 I HA 0.713 4.880 4.170 -0.004 0.000 0.306 146 I C -0.965 175.182 176.117 0.051 0.000 1.078 146 I CA -1.117 60.210 61.300 0.045 0.000 1.032 146 I CB 2.168 40.191 38.000 0.040 0.000 1.229 146 I HN 0.469 nan 8.210 nan 0.000 0.435 147 R N 4.147 124.604 120.500 -0.071 0.000 2.673 147 R HA 0.847 5.185 4.340 -0.004 0.000 0.281 147 R C -2.102 174.253 176.300 0.093 0.000 0.991 147 R CA -0.867 55.163 56.100 -0.116 0.000 0.896 147 R CB 1.965 31.934 30.300 -0.550 0.000 1.201 147 R HN 0.783 nan 8.270 nan 0.000 0.457 148 L N -0.267 121.164 121.223 0.347 0.000 2.445 148 L HA 0.700 5.037 4.340 -0.004 0.000 0.262 148 L C -1.036 176.064 176.870 0.383 0.000 0.974 148 L CA -0.885 54.227 54.840 0.454 0.000 0.822 148 L CB 2.177 44.431 42.059 0.324 0.000 1.339 148 L HN 0.930 nan 8.230 nan 0.000 0.409 149 K N 0.507 120.952 120.400 0.076 0.000 2.512 149 K HA 0.777 5.094 4.320 -0.004 0.000 0.263 149 K C -3.081 173.346 176.600 -0.289 0.000 0.966 149 K CA -1.850 54.298 56.287 -0.231 0.000 0.851 149 K CB 2.544 34.559 32.500 -0.809 0.000 1.395 149 K HN 0.362 nan 8.250 nan 0.000 0.440 150 P HA -0.063 nan 4.420 nan 0.000 0.269 150 P C 0.161 177.205 177.300 -0.426 0.000 1.209 150 P CA 0.160 62.852 63.100 -0.680 0.000 0.776 150 P CB 0.970 32.247 31.700 -0.705 0.000 0.876 151 E N 1.646 121.653 120.200 -0.321 0.000 2.068 151 E HA -0.240 4.108 4.350 -0.004 0.000 0.207 151 E C 0.419 176.886 176.600 -0.222 0.000 1.032 151 E CA 1.393 57.661 56.400 -0.219 0.000 0.839 151 E CB 0.130 29.744 29.700 -0.145 0.000 0.758 151 E HN 0.522 nan 8.360 nan 0.000 0.457 152 E N -0.371 119.708 120.200 -0.203 0.000 2.115 152 E HA 0.469 4.817 4.350 -0.004 0.000 0.282 152 E C -1.243 175.225 176.600 -0.220 0.000 0.987 152 E CA -0.256 56.035 56.400 -0.183 0.000 0.797 152 E CB 1.322 30.945 29.700 -0.128 0.000 1.086 152 E HN 0.301 nan 8.360 nan 0.000 0.397 153 A N 3.724 126.395 122.820 -0.249 0.000 2.511 153 A HA 0.354 4.671 4.320 -0.004 0.000 0.293 153 A C -0.722 176.717 177.584 -0.242 0.000 1.098 153 A CA -0.641 51.243 52.037 -0.254 0.000 0.643 153 A CB 0.848 19.650 19.000 -0.330 0.000 1.302 153 A HN 0.591 nan 8.150 nan 0.000 0.446 154 E N -0.121 119.955 120.200 -0.206 0.000 2.421 154 E HA 0.302 4.649 4.350 -0.004 0.000 0.209 154 E C -0.027 176.492 176.600 -0.134 0.000 0.871 154 E CA 0.497 56.812 56.400 -0.142 0.000 1.064 154 E CB 0.485 30.133 29.700 -0.087 0.000 1.075 154 E HN 0.560 nan 8.360 nan 0.000 0.513 155 E N -0.097 120.004 120.200 -0.165 0.000 2.293 155 E HA 0.353 4.700 4.350 -0.004 0.000 0.270 155 E C -1.220 175.290 176.600 -0.151 0.000 0.879 155 E CA -0.847 55.501 56.400 -0.087 0.000 0.756 155 E CB 1.348 31.038 29.700 -0.016 0.000 1.208 155 E HN -0.014 nan 8.360 nan 0.000 0.428 156 W N 1.895 123.153 121.300 -0.070 0.000 2.359 156 W HA 0.205 4.863 4.660 -0.004 0.000 0.344 156 W C 0.534 177.008 176.519 -0.075 0.000 1.170 156 W CA -0.398 56.893 57.345 -0.089 0.000 1.296 156 W CB 0.634 29.994 29.460 -0.167 0.000 1.197 156 W HN 0.408 nan 8.180 nan 0.000 0.618 157 E N 1.529 121.836 120.200 0.177 0.000 2.202 157 E HA 0.599 4.946 4.350 -0.004 0.000 0.272 157 E C -0.877 175.620 176.600 -0.171 0.000 0.951 157 E CA -0.820 55.583 56.400 0.005 0.000 0.813 157 E CB 1.656 31.365 29.700 0.015 0.000 1.151 157 E HN 0.118 nan 8.360 nan 0.000 0.398 158 I N 2.668 123.064 120.570 -0.289 0.000 2.406 158 I HA 0.292 4.460 4.170 -0.004 0.000 0.290 158 I C -0.627 175.272 176.117 -0.363 0.000 0.999 158 I CA -0.822 60.326 61.300 -0.252 0.000 1.124 158 I CB 1.077 39.035 38.000 -0.071 0.000 1.289 158 I HN 0.620 nan 8.210 nan 0.000 0.441 159 H N 5.759 124.880 119.070 0.085 0.000 2.727 159 H HA 0.318 4.871 4.556 -0.004 0.000 0.330 159 H C -0.902 174.393 175.328 -0.054 0.000 0.986 159 H CA -0.569 55.490 56.048 0.019 0.000 1.251 159 H CB 2.127 31.873 29.762 -0.027 0.000 1.493 159 H HN 0.483 nan 8.280 nan 0.000 0.515 160 F N 2.938 122.891 119.950 0.005 0.000 2.418 160 F HA 0.213 4.738 4.527 -0.003 0.000 0.341 160 F C 0.881 176.619 175.800 -0.103 0.000 1.120 160 F CA 0.119 58.124 58.000 0.009 0.000 1.232 160 F CB 1.052 40.094 39.000 0.069 0.000 1.175 160 F HN 0.519 nan 8.300 nan 0.000 0.569 161 T N 2.412 116.544 114.554 -0.704 0.000 3.748 161 T HA 0.310 4.657 4.350 -0.004 0.000 0.281 161 T C 0.321 174.743 174.700 -0.464 0.000 0.977 161 T CA -0.188 61.654 62.100 -0.431 0.000 1.056 161 T CB -0.748 67.997 68.868 -0.206 0.000 1.138 161 T HN 0.929 nan 8.240 nan 0.000 0.498 162 G N 3.011 111.200 108.800 -1.018 0.000 2.228 162 G HA2 0.039 3.997 3.960 -0.004 0.000 0.242 162 G HA3 0.039 3.997 3.960 -0.004 0.000 0.242 162 G C 0.890 175.453 174.900 -0.562 0.000 0.987 162 G CA 0.707 45.290 45.100 -0.861 0.000 0.893 162 G HN 1.050 nan 8.290 nan 0.000 0.418 163 H N -0.366 118.792 119.070 0.146 0.000 2.726 163 H HA -0.179 4.374 4.556 -0.005 0.000 0.315 163 H C -0.220 175.222 175.328 0.189 0.000 1.032 163 H CA 1.262 57.456 56.048 0.243 0.000 1.166 163 H CB -1.464 28.380 29.762 0.136 0.000 1.377 163 H HN 0.582 nan 8.280 nan 0.000 0.377 164 Q N 1.472 121.387 119.800 0.191 0.000 2.307 164 Q HA 0.231 4.569 4.340 -0.004 0.000 0.262 164 Q C 1.187 177.055 176.000 -0.219 0.000 0.961 164 Q CA 0.326 56.151 55.803 0.036 0.000 0.882 164 Q CB 1.802 30.579 28.738 0.065 0.000 1.264 164 Q HN 0.454 nan 8.270 nan 0.000 0.446 165 T N -0.484 113.788 114.554 -0.470 0.000 3.278 165 T HA 0.212 4.559 4.350 -0.004 0.000 0.251 165 T C 0.064 173.784 174.700 -1.633 0.000 1.039 165 T CA -0.236 61.163 62.100 -1.169 0.000 0.935 165 T CB 0.008 68.398 68.868 -0.797 0.000 1.034 165 T HN 0.487 nan 8.240 nan 0.000 0.575 166 Q N 0.052 119.223 119.800 -1.049 0.000 2.418 166 Q HA 0.766 5.104 4.340 -0.004 0.000 0.282 166 Q C -1.642 174.272 176.000 -0.143 0.000 1.044 166 Q CA -1.160 54.157 55.803 -0.810 0.000 0.813 166 Q CB 1.301 29.685 28.738 -0.590 0.000 1.428 166 Q HN 0.162 nan 8.270 nan 0.000 0.402 167 F N 0.037 119.924 119.950 -0.106 0.000 2.641 167 F HA 0.618 5.143 4.527 -0.004 0.000 0.308 167 F C -1.595 174.340 175.800 0.225 0.000 1.105 167 F CA -0.701 57.386 58.000 0.145 0.000 0.964 167 F CB 2.257 41.416 39.000 0.264 0.000 1.294 167 F HN 0.595 nan 8.300 nan 0.000 0.442 168 K N 4.457 124.453 120.400 -0.675 0.000 2.274 168 K HA 0.689 5.006 4.320 -0.004 0.000 0.262 168 K C -1.519 174.518 176.600 -0.938 0.000 0.961 168 K CA -0.912 55.049 56.287 -0.543 0.000 0.833 168 K CB 2.349 34.525 32.500 -0.541 0.000 1.102 168 K HN 0.352 nan 8.250 nan 0.000 0.436 169 V N 4.170 123.722 119.914 -0.602 0.000 2.417 169 V HA 0.294 4.411 4.120 -0.004 0.000 0.291 169 V C -0.123 175.673 176.094 -0.497 0.000 1.024 169 V CA -0.506 61.528 62.300 -0.444 0.000 0.861 169 V CB 0.876 32.621 31.823 -0.130 0.000 0.985 169 V HN 0.737 nan 8.190 nan 0.000 0.436 170 F N 1.169 121.080 119.950 -0.065 0.000 2.704 170 F HA 0.205 4.729 4.527 -0.004 0.000 0.304 170 F C 0.909 176.709 175.800 -0.001 0.000 1.094 170 F CA -0.472 57.516 58.000 -0.021 0.000 1.275 170 F CB 0.637 39.619 39.000 -0.029 0.000 1.073 170 F HN 0.564 nan 8.300 nan 0.000 0.586 171 D N 1.930 122.411 120.400 0.134 0.000 2.479 171 D HA 0.395 5.033 4.640 -0.004 0.000 0.247 171 D C -0.747 175.578 176.300 0.042 0.000 1.119 171 D CA 0.051 54.124 54.000 0.121 0.000 0.922 171 D CB 0.790 41.683 40.800 0.155 0.000 1.014 171 D HN 0.189 nan 8.370 nan 0.000 0.510 172 L N 1.679 122.915 121.223 0.021 0.000 2.541 172 L HA 0.227 4.564 4.340 -0.004 0.000 0.266 172 L C -0.925 176.028 176.870 0.137 0.000 0.966 172 L CA -1.189 53.605 54.840 -0.076 0.000 0.871 172 L CB 1.669 43.526 42.059 -0.336 0.000 1.232 172 L HN 0.135 nan 8.230 nan 0.000 0.408 173 Y N 6.213 126.615 120.300 0.169 0.000 2.650 173 Y HA 0.173 4.720 4.550 -0.004 0.000 0.342 173 Y C -1.663 174.324 175.900 0.146 0.000 1.110 173 Y CA -1.817 56.368 58.100 0.141 0.000 1.438 173 Y CB 0.381 38.918 38.460 0.128 0.000 1.181 173 Y HN 0.358 nan 8.280 nan 0.000 0.526 174 P HA -0.002 nan 4.420 nan 0.000 0.264 174 P C 0.774 178.000 177.300 -0.124 0.000 1.173 174 P CA 1.589 64.577 63.100 -0.187 0.000 0.761 174 P CB 0.592 32.128 31.700 -0.274 0.000 0.794 175 G N 0.777 109.565 108.800 -0.020 0.000 2.176 175 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.253 175 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.253 175 G C 0.201 175.132 174.900 0.051 0.000 0.979 175 G CA 0.270 45.372 45.100 0.003 0.000 0.641 175 G HN 0.747 nan 8.290 nan 0.000 0.530 176 Q N 0.852 120.726 119.800 0.123 0.000 2.327 176 Q HA 0.542 4.880 4.340 -0.004 0.000 0.254 176 Q C 0.392 176.449 176.000 0.095 0.000 0.952 176 Q CA -0.186 55.669 55.803 0.088 0.000 0.884 176 Q CB 0.626 29.441 28.738 0.130 0.000 1.224 176 Q HN 0.307 nan 8.270 nan 0.000 0.422 177 K N 4.264 124.643 120.400 -0.034 0.000 2.219 177 K HA 0.129 4.446 4.320 -0.004 0.000 0.280 177 K C -1.137 175.407 176.600 -0.094 0.000 1.104 177 K CA -0.155 56.126 56.287 -0.010 0.000 0.925 177 K CB 0.026 32.507 32.500 -0.033 0.000 1.261 177 K HN 0.608 nan 8.250 nan 0.000 0.445 178 Y N 2.911 123.212 120.300 0.001 0.000 2.316 178 Y HA 0.273 4.821 4.550 -0.004 0.000 0.324 178 Y C 0.409 176.317 175.900 0.013 0.000 1.267 178 Y CA -0.535 57.565 58.100 0.000 0.000 1.311 178 Y CB 0.983 39.462 38.460 0.032 0.000 1.267 178 Y HN 0.308 nan 8.280 nan 0.000 0.516 179 L N 1.977 123.296 121.223 0.161 0.000 2.333 179 L HA 0.773 5.111 4.340 -0.004 0.000 0.269 179 L C -1.130 175.909 176.870 0.281 0.000 1.010 179 L CA -1.098 53.845 54.840 0.172 0.000 0.818 179 L CB 2.018 44.154 42.059 0.129 0.000 1.306 179 L HN 0.328 nan 8.230 nan 0.000 0.430 180 V N 2.103 122.145 119.914 0.214 0.000 2.777 180 V HA 0.477 4.595 4.120 -0.004 0.000 0.306 180 V C -1.207 174.905 176.094 0.030 0.000 1.112 180 V CA -0.106 62.288 62.300 0.157 0.000 0.917 180 V CB 2.285 34.193 31.823 0.140 0.000 1.018 180 V HN 0.867 nan 8.190 nan 0.000 0.426 181 Q N 2.490 122.225 119.800 -0.109 0.000 2.451 181 Q HA 0.794 5.131 4.340 -0.004 0.000 0.281 181 Q C -1.028 174.950 176.000 -0.035 0.000 1.099 181 Q CA -0.768 54.944 55.803 -0.152 0.000 0.806 181 Q CB 2.844 31.324 28.738 -0.430 0.000 1.419 181 Q HN 0.885 nan 8.270 nan 0.000 0.427 182 T N -1.068 113.535 114.554 0.081 0.000 2.893 182 T HA 0.843 5.191 4.350 -0.004 0.000 0.291 182 T C -0.860 173.898 174.700 0.097 0.000 1.028 182 T CA -1.041 61.063 62.100 0.007 0.000 0.995 182 T CB 1.684 70.267 68.868 -0.475 0.000 1.051 182 T HN 0.751 nan 8.240 nan 0.000 0.470 183 R N -0.469 119.986 120.500 -0.075 0.000 2.668 183 R HA 0.761 5.099 4.340 -0.004 0.000 0.272 183 R C -1.508 174.869 176.300 0.128 0.000 1.019 183 R CA -1.172 54.788 56.100 -0.234 0.000 0.894 183 R CB 0.970 30.637 30.300 -1.055 0.000 1.228 183 R HN 0.968 nan 8.270 nan 0.000 0.460 184 C N 0.686 120.092 119.300 0.176 0.000 2.381 184 C HA 0.594 5.052 4.460 -0.004 0.000 0.328 184 C C -0.095 174.739 174.990 -0.260 0.000 1.190 184 C CA -1.157 57.863 59.018 0.004 0.000 1.369 184 C CB 0.919 28.514 27.740 -0.242 0.000 2.029 184 C HN 1.036 nan 8.230 nan 0.000 0.448 185 K N 3.089 122.879 120.400 -1.016 0.000 2.202 185 K HA 0.566 4.884 4.320 -0.004 0.000 0.264 185 K C -2.336 173.938 176.600 -0.545 0.000 1.010 185 K CA -0.737 54.853 56.287 -1.161 0.000 0.940 185 K CB 0.752 32.110 32.500 -1.904 0.000 0.983 185 K HN 0.444 nan 8.250 nan 0.000 0.475 186 P HA 0.065 nan 4.420 nan 0.000 0.293 186 P C -0.199 176.889 177.300 -0.354 0.000 1.304 186 P CA -0.447 62.510 63.100 -0.240 0.000 0.767 186 P CB 0.473 32.007 31.700 -0.277 0.000 1.247 187 D N -0.504 119.637 120.400 -0.432 0.000 2.984 187 D HA -0.234 4.404 4.640 -0.004 0.000 0.266 187 D C -0.200 175.696 176.300 -0.673 0.000 1.083 187 D CA 2.126 55.793 54.000 -0.555 0.000 0.985 187 D CB -0.673 39.737 40.800 -0.650 0.000 1.137 187 D HN 0.543 nan 8.370 nan 0.000 0.495 188 H N -2.149 116.768 119.070 -0.255 0.000 2.840 188 H HA 0.630 5.184 4.556 -0.003 0.000 0.340 188 H C 0.418 175.583 175.328 -0.271 0.000 1.004 188 H CA -0.371 55.543 56.048 -0.224 0.000 1.288 188 H CB 2.072 31.747 29.762 -0.145 0.000 1.607 188 H HN 0.364 nan 8.280 nan 0.000 0.522 189 G N 0.907 109.576 108.800 -0.217 0.000 2.399 189 G HA2 0.035 3.992 3.960 -0.004 0.000 0.256 189 G HA3 0.035 3.992 3.960 -0.004 0.000 0.256 189 G C -2.065 172.595 174.900 -0.400 0.000 1.236 189 G CA -0.876 44.033 45.100 -0.319 0.000 0.914 189 G HN 0.307 nan 8.290 nan 0.000 0.482 190 Y N 0.415 120.649 120.300 -0.111 0.000 2.326 190 Y HA 0.529 5.077 4.550 -0.004 0.000 0.337 190 Y C 0.264 176.104 175.900 -0.099 0.000 1.023 190 Y CA -0.627 57.432 58.100 -0.068 0.000 1.143 190 Y CB 0.896 39.356 38.460 0.000 0.000 1.183 190 Y HN 0.492 nan 8.280 nan 0.000 0.485 191 W N 3.035 124.385 121.300 0.084 0.000 2.257 191 W HA 0.169 4.826 4.660 -0.005 0.000 0.337 191 W C 0.848 177.310 176.519 -0.096 0.000 1.321 191 W CA 0.113 57.423 57.345 -0.059 0.000 1.267 191 W CB 0.555 29.937 29.460 -0.130 0.000 1.187 191 W HN 0.565 nan 8.180 nan 0.000 0.565 192 S N 3.579 119.361 115.700 0.136 0.000 2.645 192 S HA 0.574 5.042 4.470 -0.004 0.000 0.266 192 S C 0.050 174.571 174.600 -0.132 0.000 1.258 192 S CA -1.147 57.057 58.200 0.006 0.000 0.990 192 S CB 0.781 63.976 63.200 -0.008 0.000 0.967 192 S HN 0.425 nan 8.310 nan 0.000 0.556 193 R N -0.258 120.167 120.500 -0.124 0.000 2.784 193 R HA 0.276 4.614 4.340 -0.004 0.000 0.266 193 R C -0.603 175.572 176.300 -0.209 0.000 1.044 193 R CA -0.483 55.513 56.100 -0.174 0.000 1.151 193 R CB -0.545 29.722 30.300 -0.055 0.000 1.037 193 R HN 0.761 nan 8.270 nan 0.000 0.478 194 W N 0.582 121.829 121.300 -0.089 0.000 2.124 194 W HA 0.088 4.746 4.660 -0.004 0.000 0.356 194 W C 0.863 177.325 176.519 -0.095 0.000 1.302 194 W CA 0.075 57.341 57.345 -0.130 0.000 1.293 194 W CB 0.206 29.543 29.460 -0.205 0.000 1.199 194 W HN 0.745 nan 8.180 nan 0.000 0.606 195 S N 1.162 116.993 115.700 0.219 0.000 2.730 195 S HA 0.235 4.703 4.470 -0.004 0.000 0.284 195 S C -0.152 174.491 174.600 0.071 0.000 1.153 195 S CA -1.161 57.096 58.200 0.095 0.000 0.995 195 S CB 1.105 64.333 63.200 0.047 0.000 1.058 195 S HN 0.483 nan 8.310 nan 0.000 0.552 196 Q N 0.710 120.538 119.800 0.046 0.000 2.300 196 Q HA 0.100 4.437 4.340 -0.004 0.000 0.280 196 Q C -0.344 175.674 176.000 0.030 0.000 1.033 196 Q CA 0.077 55.901 55.803 0.035 0.000 0.903 196 Q CB -0.180 28.577 28.738 0.031 0.000 1.195 196 Q HN 0.820 nan 8.270 nan 0.000 0.386 197 E N 1.964 122.180 120.200 0.027 0.000 2.319 197 E HA 0.524 4.871 4.350 -0.004 0.000 0.268 197 E C -0.895 175.731 176.600 0.045 0.000 1.050 197 E CA -0.755 55.664 56.400 0.031 0.000 0.878 197 E CB 1.295 31.019 29.700 0.041 0.000 1.066 197 E HN 0.529 nan 8.360 nan 0.000 0.406 198 S N 0.783 116.516 115.700 0.056 0.000 2.677 198 S HA 0.739 5.206 4.470 -0.004 0.000 0.304 198 S C -0.881 173.764 174.600 0.075 0.000 1.108 198 S CA -0.640 57.595 58.200 0.059 0.000 0.944 198 S CB 1.463 64.697 63.200 0.057 0.000 1.127 198 S HN 0.737 nan 8.310 nan 0.000 0.511 199 S N -0.355 115.385 115.700 0.067 0.000 2.667 199 S HA 0.905 5.373 4.470 -0.004 0.000 0.292 199 S C -1.055 173.590 174.600 0.075 0.000 1.126 199 S CA -0.732 57.516 58.200 0.080 0.000 0.881 199 S CB 1.575 64.811 63.200 0.060 0.000 1.132 199 S HN 0.682 nan 8.310 nan 0.000 0.492 200 V N 0.467 120.437 119.914 0.094 0.000 3.206 200 V HA 0.853 4.971 4.120 -0.004 0.000 0.305 200 V C -2.228 173.924 176.094 0.097 0.000 1.257 200 V CA -0.708 61.640 62.300 0.079 0.000 1.057 200 V CB 2.268 34.133 31.823 0.070 0.000 1.075 200 V HN 1.269 nan 8.190 nan 0.000 0.443 201 E N 3.560 123.802 120.200 0.069 0.000 2.375 201 E HA 0.711 5.058 4.350 -0.004 0.000 0.280 201 E C -0.920 175.702 176.600 0.036 0.000 0.972 201 E CA -0.852 55.588 56.400 0.066 0.000 0.782 201 E CB 1.959 31.682 29.700 0.039 0.000 1.229 201 E HN 0.874 nan 8.360 nan 0.000 0.439 202 M N 0.000 119.618 119.600 0.030 0.000 2.572 202 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 202 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 202 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411