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 3dem_1_B DATA FIRST_RESID 7 DATA SEQUENCE NMFGQIQSPG YPDSYPSDSE VTWNITVPDG FRIKLYFMHF NLESSYLcEY DATA SEQUENCE DYVKVETEDQ VLATFcGRET TDXXQTPGQE VVLSPGSFMS ITFRSDFSNE DATA SEQUENCE ERFTGFDAHY MAVDVDEcKE XXXXXLScDH YcHNYIGGYY cScRFGYILH DATA SEQUENCE TDNRTcRVEc SDNLFTQRTG VITSPDFPNP YPKSSEcLYT IELEEGFMVN DATA SEQUENCE LQFEDIFDIE DHPEVPcPYD YIKIKVGPKV LGPFcGEKAP EPISTQSHSV DATA SEQUENCE LILFHSDNSG ENRGWRLSYR AA 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.490 175.510 -0.033 0.000 1.280 7 N CA 0.000 53.014 53.050 -0.059 0.000 0.885 7 N CB 0.000 38.480 38.487 -0.013 0.000 1.341 8 M N 0.178 119.765 119.600 -0.021 0.000 2.509 8 M HA 0.336 4.818 4.480 0.004 0.000 0.250 8 M C -0.114 176.298 176.300 0.186 0.000 1.132 8 M CA 0.482 55.815 55.300 0.056 0.000 1.080 8 M CB -0.788 31.871 32.600 0.098 0.000 1.408 8 M HN 0.376 nan 8.290 nan 0.000 0.484 9 F N -2.368 117.510 119.950 -0.119 0.000 2.773 9 F HA 0.737 5.267 4.527 0.004 0.000 0.314 9 F C -0.666 174.718 175.800 -0.693 0.000 1.160 9 F CA -1.020 56.764 58.000 -0.359 0.000 0.920 9 F CB 0.742 39.602 39.000 -0.233 0.000 1.323 9 F HN -0.092 nan 8.300 nan 0.000 0.457 10 G N 0.636 108.748 108.800 -1.146 0.000 2.387 10 G HA2 0.493 4.455 3.960 0.004 0.000 0.294 10 G HA3 0.493 4.455 3.960 0.004 0.000 0.294 10 G C -2.718 171.720 174.900 -0.770 0.000 1.509 10 G CA -1.037 43.432 45.100 -1.051 0.000 0.806 10 G HN 0.817 nan 8.290 nan 0.000 0.546 11 Q N -0.579 118.953 119.800 -0.447 0.000 2.345 11 Q HA 0.742 5.085 4.340 0.004 0.000 0.268 11 Q C -0.877 174.850 176.000 -0.454 0.000 1.054 11 Q CA -0.730 54.758 55.803 -0.524 0.000 0.835 11 Q CB 3.031 31.486 28.738 -0.471 0.000 1.339 11 Q HN 0.486 nan 8.270 nan 0.000 0.447 12 I N 1.515 121.736 120.570 -0.582 0.000 2.619 12 I HA 0.316 4.488 4.170 0.004 0.000 0.292 12 I C -0.845 174.811 176.117 -0.768 0.000 1.100 12 I CA -0.630 60.245 61.300 -0.709 0.000 1.043 12 I CB 2.350 39.795 38.000 -0.925 0.000 1.239 12 I HN 0.492 nan 8.210 nan 0.000 0.420 13 Q N 2.939 122.252 119.800 -0.811 0.000 2.433 13 Q HA 0.505 4.847 4.340 0.004 0.000 0.279 13 Q C -0.698 174.713 176.000 -0.982 0.000 1.105 13 Q CA -0.994 54.203 55.803 -1.010 0.000 0.815 13 Q CB 2.494 30.815 28.738 -0.695 0.000 1.403 13 Q HN 0.741 nan 8.270 nan 0.000 0.435 14 S N 0.493 115.402 115.700 -1.319 0.000 2.579 14 S HA 0.312 4.785 4.470 0.004 0.000 0.275 14 S C -2.399 172.037 174.600 -0.274 0.000 1.345 14 S CA -1.131 56.562 58.200 -0.845 0.000 1.031 14 S CB -0.092 62.497 63.200 -1.018 0.000 0.892 14 S HN 0.285 nan 8.310 nan 0.000 0.529 15 P HA 0.225 nan 4.420 nan 0.000 0.261 15 P C 1.141 178.493 177.300 0.087 0.000 1.183 15 P CA 1.406 64.546 63.100 0.067 0.000 0.761 15 P CB 0.032 31.825 31.700 0.155 0.000 0.785 16 G N 2.314 111.159 108.800 0.075 0.000 2.241 16 G HA2 -0.316 3.646 3.960 0.004 0.000 0.244 16 G HA3 -0.316 3.646 3.960 0.004 0.000 0.244 16 G C 0.118 175.045 174.900 0.045 0.000 0.998 16 G CA -0.235 44.903 45.100 0.064 0.000 0.621 16 G HN 0.573 nan 8.290 nan 0.000 0.519 17 Y N 3.577 123.828 120.300 -0.081 0.000 2.904 17 Y HA 0.304 4.857 4.550 0.004 0.000 0.336 17 Y C -0.366 175.476 175.900 -0.096 0.000 1.263 17 Y CA 0.316 58.348 58.100 -0.114 0.000 1.547 17 Y CB 0.873 39.210 38.460 -0.205 0.000 1.272 17 Y HN 0.114 nan 8.280 nan 0.000 0.596 18 P HA 0.046 nan 4.420 nan 0.000 0.257 18 P C -0.693 176.315 177.300 -0.486 0.000 1.281 18 P CA 0.344 62.776 63.100 -1.112 0.000 0.826 18 P CB 0.270 31.387 31.700 -0.971 0.000 1.237 19 D N 0.537 120.792 120.400 -0.242 0.000 2.383 19 D HA 0.078 4.720 4.640 0.004 0.000 0.248 19 D C 0.610 176.864 176.300 -0.077 0.000 1.170 19 D CA 0.084 54.001 54.000 -0.137 0.000 0.977 19 D CB 0.928 41.676 40.800 -0.086 0.000 1.120 19 D HN 0.079 nan 8.370 nan 0.000 0.481 20 S N 0.334 115.984 115.700 -0.082 0.000 2.558 20 S HA 0.030 4.502 4.470 0.004 0.000 0.288 20 S C -0.088 174.491 174.600 -0.035 0.000 1.318 20 S CA -0.496 57.638 58.200 -0.110 0.000 1.056 20 S CB -0.180 62.912 63.200 -0.179 0.000 0.853 20 S HN 0.344 nan 8.310 nan 0.000 0.505 21 Y N 1.091 121.457 120.300 0.110 0.000 2.326 21 Y HA 0.645 5.197 4.550 0.004 0.000 0.333 21 Y C -2.238 173.752 175.900 0.151 0.000 1.240 21 Y CA -3.164 55.022 58.100 0.144 0.000 1.365 21 Y CB -0.682 37.922 38.460 0.240 0.000 1.289 21 Y HN 0.441 nan 8.280 nan 0.000 0.548 22 P HA 0.126 nan 4.420 nan 0.000 0.274 22 P C -0.640 176.843 177.300 0.304 0.000 1.246 22 P CA -0.458 62.781 63.100 0.232 0.000 0.795 22 P CB 1.307 33.111 31.700 0.172 0.000 1.006 23 S N -0.601 115.205 115.700 0.176 0.000 2.632 23 S HA 0.218 4.691 4.470 0.004 0.000 0.267 23 S C -0.080 174.591 174.600 0.117 0.000 1.276 23 S CA -0.414 57.876 58.200 0.151 0.000 0.998 23 S CB -0.272 62.970 63.200 0.069 0.000 0.953 23 S HN 0.505 nan 8.310 nan 0.000 0.547 24 D N 0.098 120.552 120.400 0.091 0.000 2.689 24 D HA -0.129 4.513 4.640 0.004 0.000 0.237 24 D C -0.228 176.094 176.300 0.037 0.000 1.148 24 D CA 1.424 55.459 54.000 0.059 0.000 0.656 24 D CB -1.916 38.927 40.800 0.071 0.000 1.050 24 D HN 0.800 nan 8.370 nan 0.000 0.426 25 S N -0.863 114.846 115.700 0.016 0.000 2.513 25 S HA 0.691 5.164 4.470 0.004 0.000 0.299 25 S C -0.488 174.060 174.600 -0.087 0.000 1.087 25 S CA -0.801 57.411 58.200 0.020 0.000 1.012 25 S CB 3.521 66.806 63.200 0.142 0.000 1.044 25 S HN 0.203 nan 8.310 nan 0.000 0.485 26 E N 1.900 122.062 120.200 -0.063 0.000 2.294 26 E HA 0.542 4.894 4.350 0.004 0.000 0.272 26 E C -1.896 174.641 176.600 -0.106 0.000 0.896 26 E CA -0.695 55.635 56.400 -0.118 0.000 0.802 26 E CB 1.705 31.337 29.700 -0.114 0.000 1.267 26 E HN 0.615 nan 8.360 nan 0.000 0.406 27 V N 3.007 122.840 119.914 -0.134 0.000 2.656 27 V HA 0.518 4.641 4.120 0.004 0.000 0.307 27 V C -0.250 175.538 176.094 -0.510 0.000 1.051 27 V CA -0.677 61.396 62.300 -0.379 0.000 0.893 27 V CB 2.074 33.566 31.823 -0.551 0.000 0.999 27 V HN 0.693 nan 8.190 nan 0.000 0.426 28 T N 4.097 118.338 114.554 -0.522 0.000 2.807 28 T HA 0.496 4.848 4.350 0.004 0.000 0.279 28 T C -1.034 173.406 174.700 -0.434 0.000 0.993 28 T CA -0.293 61.615 62.100 -0.319 0.000 0.970 28 T CB 0.979 69.784 68.868 -0.105 0.000 0.950 28 T HN 0.583 nan 8.240 nan 0.000 0.441 29 W N 2.817 124.139 121.300 0.037 0.000 2.475 29 W HA 0.397 5.060 4.660 0.004 0.000 0.317 29 W C -0.310 176.167 176.519 -0.070 0.000 1.046 29 W CA -0.884 56.454 57.345 -0.011 0.000 1.215 29 W CB 1.100 30.546 29.460 -0.023 0.000 1.335 29 W HN 0.460 nan 8.180 nan 0.000 0.471 30 N N 3.549 122.326 118.700 0.129 0.000 2.425 30 N HA 0.451 5.194 4.740 0.004 0.000 0.268 30 N C -0.703 174.787 175.510 -0.034 0.000 0.991 30 N CA -0.346 52.734 53.050 0.050 0.000 0.931 30 N CB 1.604 40.226 38.487 0.225 0.000 1.130 30 N HN 0.232 nan 8.380 nan 0.000 0.493 31 I N 1.467 121.886 120.570 -0.251 0.000 2.355 31 I HA 0.279 4.451 4.170 0.004 0.000 0.288 31 I C -0.113 175.923 176.117 -0.134 0.000 0.999 31 I CA -0.389 60.739 61.300 -0.287 0.000 1.163 31 I CB 1.481 39.122 38.000 -0.599 0.000 1.316 31 I HN 0.171 nan 8.210 nan 0.000 0.454 32 T N 5.938 120.509 114.554 0.029 0.000 2.824 32 T HA 0.584 4.936 4.350 0.004 0.000 0.282 32 T C -0.173 174.572 174.700 0.076 0.000 0.993 32 T CA -0.578 61.605 62.100 0.138 0.000 0.967 32 T CB 1.975 70.963 68.868 0.200 0.000 0.960 32 T HN 0.395 nan 8.240 nan 0.000 0.441 33 V N 1.354 121.325 119.914 0.094 0.000 3.019 33 V HA 0.820 4.943 4.120 0.004 0.000 0.317 33 V C -2.834 173.335 176.094 0.125 0.000 1.094 33 V CA -3.114 59.226 62.300 0.067 0.000 1.000 33 V CB 1.028 32.886 31.823 0.057 0.000 1.060 33 V HN 0.529 nan 8.190 nan 0.000 0.443 34 P HA 0.198 nan 4.420 nan 0.000 0.271 34 P C -0.853 176.659 177.300 0.353 0.000 1.244 34 P CA -0.079 63.156 63.100 0.226 0.000 0.793 34 P CB 0.187 32.032 31.700 0.243 0.000 0.984 35 D N -0.002 120.550 120.400 0.253 0.000 2.443 35 D HA 0.286 4.929 4.640 0.004 0.000 0.239 35 D C 1.538 177.927 176.300 0.148 0.000 1.136 35 D CA 1.516 55.626 54.000 0.183 0.000 0.879 35 D CB -0.069 40.803 40.800 0.119 0.000 1.195 35 D HN 0.679 nan 8.370 nan 0.000 0.443 36 G N 0.677 109.494 108.800 0.028 0.000 2.175 36 G HA2 -0.240 3.723 3.960 0.004 0.000 0.244 36 G HA3 -0.240 3.723 3.960 0.004 0.000 0.244 36 G C -0.040 174.614 174.900 -0.410 0.000 0.982 36 G CA -0.294 44.685 45.100 -0.201 0.000 0.641 36 G HN 0.369 nan 8.290 nan 0.000 0.527 37 F N 0.115 120.098 119.950 0.054 0.000 2.546 37 F HA 0.802 5.332 4.527 0.004 0.000 0.320 37 F C 0.784 176.620 175.800 0.059 0.000 1.076 37 F CA -0.973 57.063 58.000 0.060 0.000 0.928 37 F CB 1.538 40.584 39.000 0.077 0.000 1.189 37 F HN -0.046 nan 8.300 nan 0.000 0.465 38 R N 1.485 122.133 120.500 0.247 0.000 2.875 38 R HA 0.677 5.019 4.340 0.004 0.000 0.251 38 R C -1.180 175.221 176.300 0.168 0.000 1.123 38 R CA -1.115 55.084 56.100 0.165 0.000 1.064 38 R CB 1.821 32.186 30.300 0.109 0.000 1.205 38 R HN 0.430 nan 8.270 nan 0.000 0.503 39 I N 1.503 122.141 120.570 0.114 0.000 2.377 39 I HA 0.320 4.492 4.170 0.004 0.000 0.293 39 I C -0.149 176.033 176.117 0.108 0.000 0.987 39 I CA -0.578 60.783 61.300 0.101 0.000 1.185 39 I CB 1.453 39.462 38.000 0.015 0.000 1.341 39 I HN 0.411 nan 8.210 nan 0.000 0.455 40 K N 5.927 126.416 120.400 0.149 0.000 2.235 40 K HA 0.618 4.941 4.320 0.004 0.000 0.266 40 K C -1.600 175.105 176.600 0.176 0.000 0.980 40 K CA -0.617 55.770 56.287 0.166 0.000 0.849 40 K CB 1.777 34.392 32.500 0.191 0.000 1.098 40 K HN 0.470 nan 8.250 nan 0.000 0.445 41 L N 5.790 127.105 121.223 0.153 0.000 2.385 41 L HA 0.544 4.886 4.340 0.004 0.000 0.273 41 L C -1.726 175.207 176.870 0.105 0.000 0.990 41 L CA -0.420 54.444 54.840 0.041 0.000 0.821 41 L CB 1.267 43.319 42.059 -0.012 0.000 1.279 41 L HN 0.698 nan 8.230 nan 0.000 0.412 42 Y N 1.978 122.208 120.300 -0.116 0.000 2.644 42 Y HA 0.801 5.353 4.550 0.004 0.000 0.338 42 Y C -1.774 173.978 175.900 -0.247 0.000 1.119 42 Y CA -1.755 56.308 58.100 -0.062 0.000 1.060 42 Y CB 1.144 39.620 38.460 0.026 0.000 1.294 42 Y HN 0.380 nan 8.280 nan 0.000 0.472 43 F N 1.765 121.844 119.950 0.215 0.000 2.532 43 F HA 0.488 5.017 4.527 0.004 0.000 0.321 43 F C 0.598 176.548 175.800 0.249 0.000 1.089 43 F CA -0.985 57.126 58.000 0.186 0.000 0.926 43 F CB 2.193 41.255 39.000 0.104 0.000 1.168 43 F HN 0.429 nan 8.300 nan 0.000 0.459 44 M N 0.880 120.736 119.600 0.428 0.000 2.461 44 M HA 0.120 4.602 4.480 0.004 0.000 0.255 44 M C -0.184 176.353 176.300 0.395 0.000 1.137 44 M CA 0.775 56.281 55.300 0.344 0.000 1.086 44 M CB -0.256 32.514 32.600 0.283 0.000 1.356 44 M HN 0.509 nan 8.290 nan 0.000 0.487 45 H N -0.924 118.353 119.070 0.346 0.000 3.026 45 H HA 0.378 4.936 4.556 0.004 0.000 0.352 45 H C -2.153 173.445 175.328 0.450 0.000 1.090 45 H CA -0.504 55.752 56.048 0.347 0.000 1.268 45 H CB 2.253 32.231 29.762 0.359 0.000 1.816 45 H HN 0.063 nan 8.280 nan 0.000 0.518 46 F N 5.411 125.238 119.950 -0.205 0.000 2.730 46 F HA 0.281 4.811 4.527 0.004 0.000 0.335 46 F C -1.365 174.363 175.800 -0.120 0.000 1.212 46 F CA -0.474 57.488 58.000 -0.063 0.000 1.016 46 F CB 1.029 39.927 39.000 -0.170 0.000 1.290 46 F HN 0.536 nan 8.300 nan 0.000 0.495 47 N N 7.409 125.987 118.700 -0.202 0.000 2.675 47 N HA 0.375 5.117 4.740 0.004 0.000 0.254 47 N C -2.091 173.476 175.510 0.096 0.000 1.224 47 N CA -0.144 52.936 53.050 0.049 0.000 0.777 47 N CB 0.975 39.580 38.487 0.196 0.000 1.256 47 N HN 0.501 nan 8.380 nan 0.000 0.531 48 L N 0.912 122.089 121.223 -0.077 0.000 2.279 48 L HA 0.433 4.776 4.340 0.004 0.000 0.262 48 L C 0.483 176.892 176.870 -0.768 0.000 1.019 48 L CA -0.641 54.085 54.840 -0.190 0.000 0.823 48 L CB 1.494 43.483 42.059 -0.117 0.000 1.358 48 L HN 0.349 nan 8.230 nan 0.000 0.432 49 E N 0.380 119.989 120.200 -0.985 0.000 2.415 49 E HA 0.051 4.403 4.350 0.004 0.000 0.263 49 E C -0.728 175.716 176.600 -0.259 0.000 0.995 49 E CA 0.031 55.890 56.400 -0.901 0.000 0.915 49 E CB 0.715 30.245 29.700 -0.283 0.000 0.951 49 E HN 0.448 nan 8.360 nan 0.000 0.449 50 S N 2.833 118.455 115.700 -0.129 0.000 2.513 50 S HA 0.384 4.856 4.470 0.004 0.000 0.276 50 S C -0.879 173.762 174.600 0.068 0.000 1.254 50 S CA -0.188 58.023 58.200 0.017 0.000 1.053 50 S CB 0.535 63.770 63.200 0.059 0.000 0.958 50 S HN 0.558 nan 8.310 nan 0.000 0.491 51 S N 4.081 119.803 115.700 0.036 0.000 2.625 51 S HA 0.419 4.891 4.470 0.004 0.000 0.271 51 S C -1.212 173.368 174.600 -0.033 0.000 1.161 51 S CA -0.881 57.314 58.200 -0.009 0.000 0.820 51 S CB 0.354 63.453 63.200 -0.169 0.000 1.137 51 S HN 0.706 nan 8.310 nan 0.000 0.470 52 Y N 2.575 122.768 120.300 -0.178 0.000 2.677 52 Y HA 0.331 4.884 4.550 0.004 0.000 0.335 52 Y C 1.070 176.871 175.900 -0.165 0.000 1.162 52 Y CA -0.158 57.857 58.100 -0.141 0.000 1.483 52 Y CB -0.754 37.632 38.460 -0.124 0.000 1.209 52 Y HN 0.733 nan 8.280 nan 0.000 0.528 53 L N 5.295 126.182 121.223 -0.559 0.000 4.179 53 L HA -0.431 3.912 4.340 0.004 0.000 0.418 53 L C 0.682 177.362 176.870 -0.316 0.000 1.168 53 L CA 0.485 55.012 54.840 -0.522 0.000 0.972 53 L CB -2.559 39.048 42.059 -0.753 0.000 2.005 53 L HN 0.975 nan 8.230 nan 0.000 0.935 54 c N -0.611 117.864 118.600 -0.207 0.000 4.268 54 c HA -0.188 4.384 4.570 0.004 0.000 0.299 54 c C 1.985 176.031 174.090 -0.073 0.000 1.429 54 c CA 1.255 57.530 56.329 -0.091 0.000 2.018 54 c CB -2.151 40.331 42.510 -0.046 0.000 1.277 54 c HN 0.857 nan 8.230 nan 0.000 0.767 55 E N -1.020 119.077 120.200 -0.171 0.000 2.285 55 E HA -0.105 4.247 4.350 0.004 0.000 0.194 55 E C 1.410 178.131 176.600 0.201 0.000 0.997 55 E CA 0.978 57.331 56.400 -0.078 0.000 0.845 55 E CB -0.076 29.532 29.700 -0.153 0.000 0.782 55 E HN 0.848 nan 8.360 nan 0.000 0.491 56 Y N 1.523 121.917 120.300 0.157 0.000 2.362 56 Y HA 0.072 4.624 4.550 0.004 0.000 0.258 56 Y C 0.748 176.712 175.900 0.106 0.000 1.048 56 Y CA -0.576 57.611 58.100 0.145 0.000 1.070 56 Y CB 0.103 38.642 38.460 0.130 0.000 1.028 56 Y HN -0.046 nan 8.280 nan 0.000 0.475 57 D N -0.397 120.148 120.400 0.241 0.000 2.175 57 D HA 0.296 4.939 4.640 0.004 0.000 0.248 57 D C -1.270 175.071 176.300 0.069 0.000 1.047 57 D CA 0.012 54.003 54.000 -0.016 0.000 0.883 57 D CB 1.361 42.163 40.800 0.002 0.000 1.180 57 D HN 0.220 nan 8.370 nan 0.000 0.438 58 Y N -2.075 118.160 120.300 -0.109 0.000 2.641 58 Y HA 0.574 5.127 4.550 0.004 0.000 0.333 58 Y C -1.845 174.089 175.900 0.056 0.000 1.174 58 Y CA -1.324 56.778 58.100 0.002 0.000 1.057 58 Y CB 0.646 39.091 38.460 -0.024 0.000 1.322 58 Y HN 0.068 nan 8.280 nan 0.000 0.457 59 V N 3.002 123.163 119.914 0.411 0.000 2.378 59 V HA 0.429 4.551 4.120 0.004 0.000 0.288 59 V C -0.492 175.800 176.094 0.331 0.000 1.016 59 V CA -0.827 61.688 62.300 0.357 0.000 0.840 59 V CB 1.278 33.262 31.823 0.269 0.000 0.994 59 V HN 0.733 nan 8.190 nan 0.000 0.431 60 K N 4.284 124.884 120.400 0.333 0.000 2.265 60 K HA 0.700 5.023 4.320 0.004 0.000 0.267 60 K C -1.352 175.317 176.600 0.116 0.000 0.994 60 K CA -0.454 55.921 56.287 0.146 0.000 0.860 60 K CB 1.752 34.337 32.500 0.141 0.000 1.099 60 K HN 0.483 nan 8.250 nan 0.000 0.448 61 V N 5.289 125.222 119.914 0.032 0.000 2.384 61 V HA 0.368 4.490 4.120 0.004 0.000 0.287 61 V C -0.451 175.637 176.094 -0.010 0.000 1.020 61 V CA -0.526 61.800 62.300 0.043 0.000 0.850 61 V CB 1.145 33.025 31.823 0.095 0.000 0.987 61 V HN 0.968 nan 8.190 nan 0.000 0.436 62 E N 2.729 122.923 120.200 -0.010 0.000 2.445 62 E HA 0.672 5.024 4.350 0.004 0.000 0.279 62 E C -0.789 175.817 176.600 0.010 0.000 1.018 62 E CA -0.822 55.578 56.400 0.000 0.000 0.816 62 E CB 2.292 32.004 29.700 0.019 0.000 1.356 62 E HN 0.547 nan 8.360 nan 0.000 0.462 63 T N -2.028 112.575 114.554 0.082 0.000 2.864 63 T HA 0.212 4.565 4.350 0.004 0.000 0.276 63 T C 1.084 175.968 174.700 0.306 0.000 1.006 63 T CA -0.128 62.107 62.100 0.226 0.000 0.970 63 T CB 0.857 69.839 68.868 0.190 0.000 1.420 63 T HN 0.619 nan 8.240 nan 0.000 0.601 64 E N 0.819 121.206 120.200 0.311 0.000 2.418 64 E HA -0.041 4.311 4.350 0.004 0.000 0.197 64 E C 0.224 176.863 176.600 0.065 0.000 1.026 64 E CA 1.081 57.556 56.400 0.125 0.000 0.862 64 E CB -0.327 29.328 29.700 -0.076 0.000 0.799 64 E HN 0.870 nan 8.360 nan 0.000 0.518 65 D N -0.772 119.668 120.400 0.068 0.000 2.567 65 D HA 0.072 4.714 4.640 0.004 0.000 0.268 65 D C -0.114 176.202 176.300 0.026 0.000 1.448 65 D CA -0.305 53.715 54.000 0.033 0.000 0.811 65 D CB -0.253 40.558 40.800 0.019 0.000 1.192 65 D HN 0.108 nan 8.370 nan 0.000 0.488 66 Q N 0.806 120.628 119.800 0.036 0.000 2.313 66 Q HA 0.391 4.733 4.340 0.004 0.000 0.260 66 Q C -1.862 174.141 176.000 0.005 0.000 0.972 66 Q CA -0.699 55.113 55.803 0.015 0.000 0.886 66 Q CB 2.465 31.215 28.738 0.019 0.000 1.373 66 Q HN -0.058 nan 8.270 nan 0.000 0.416 67 V N 6.400 126.300 119.914 -0.024 0.000 2.427 67 V HA 0.109 4.231 4.120 0.004 0.000 0.268 67 V C 1.149 177.205 176.094 -0.064 0.000 1.046 67 V CA 0.173 62.443 62.300 -0.050 0.000 0.970 67 V CB 0.828 32.601 31.823 -0.083 0.000 1.001 67 V HN 0.867 nan 8.190 nan 0.000 0.476 68 L N 4.046 125.233 121.223 -0.059 0.000 2.127 68 L HA 0.419 4.761 4.340 0.004 0.000 0.203 68 L C 0.959 177.755 176.870 -0.122 0.000 1.080 68 L CA 1.123 55.928 54.840 -0.058 0.000 0.768 68 L CB -0.069 41.978 42.059 -0.019 0.000 0.924 68 L HN 0.760 nan 8.230 nan 0.000 0.444 69 A N -1.102 121.598 122.820 -0.200 0.000 2.605 69 A HA 0.657 4.980 4.320 0.004 0.000 0.294 69 A C -0.964 176.294 177.584 -0.543 0.000 1.062 69 A CA -0.397 51.379 52.037 -0.435 0.000 0.682 69 A CB 1.299 19.962 19.000 -0.562 0.000 1.278 69 A HN -0.079 nan 8.150 nan 0.000 0.410 70 T N 1.475 115.604 114.554 -0.709 0.000 2.879 70 T HA 0.687 5.040 4.350 0.004 0.000 0.290 70 T C -1.291 173.029 174.700 -0.634 0.000 0.993 70 T CA -0.020 61.761 62.100 -0.531 0.000 0.975 70 T CB 0.392 69.050 68.868 -0.351 0.000 0.981 70 T HN 0.385 nan 8.240 nan 0.000 0.439 71 F N 2.115 122.028 119.950 -0.063 0.000 2.546 71 F HA 0.803 5.332 4.527 0.004 0.000 0.320 71 F C 0.659 176.535 175.800 0.127 0.000 1.076 71 F CA -0.875 57.039 58.000 -0.142 0.000 0.928 71 F CB 1.499 40.176 39.000 -0.538 0.000 1.189 71 F HN 0.876 nan 8.300 nan 0.000 0.465 72 c N -0.461 118.337 118.600 0.329 0.000 3.293 72 c HA 0.987 5.559 4.570 0.004 0.000 0.362 72 c C 0.028 174.325 174.090 0.345 0.000 1.539 72 c CA -0.634 55.929 56.329 0.391 0.000 1.201 72 c CB 1.260 43.884 42.510 0.190 0.000 1.770 72 c HN 1.812 nan 8.230 nan 0.000 0.440 73 G N 1.001 109.926 108.800 0.208 0.000 2.757 73 G HA2 0.280 4.242 3.960 0.004 0.000 0.638 73 G HA3 0.280 4.242 3.960 0.004 0.000 0.638 73 G C -0.824 174.201 174.900 0.208 0.000 1.344 73 G CA -0.186 44.994 45.100 0.133 0.000 0.855 73 G HN 1.873 nan 8.290 nan 0.000 0.537 74 R N -0.442 120.155 120.500 0.162 0.000 2.445 74 R HA 0.619 4.962 4.340 0.004 0.000 0.308 74 R C 1.345 177.726 176.300 0.135 0.000 0.961 74 R CA 0.096 56.306 56.100 0.183 0.000 0.862 74 R CB 1.547 31.972 30.300 0.208 0.000 1.144 74 R HN 0.847 nan 8.270 nan 0.000 0.447 75 E N 1.795 122.067 120.200 0.119 0.000 2.209 75 E HA -0.184 4.168 4.350 0.004 0.000 0.196 75 E C 0.329 176.959 176.600 0.050 0.000 0.993 75 E CA 1.568 58.001 56.400 0.055 0.000 0.819 75 E CB -0.240 29.480 29.700 0.033 0.000 0.745 75 E HN 0.692 nan 8.360 nan 0.000 0.477 76 T N 1.041 115.635 114.554 0.067 0.000 2.474 76 T HA -0.116 4.236 4.350 0.004 0.000 0.254 76 T C 1.091 175.825 174.700 0.057 0.000 1.191 76 T CA 1.978 64.117 62.100 0.064 0.000 1.231 76 T CB -0.334 68.581 68.868 0.077 0.000 0.865 76 T HN 0.232 nan 8.240 nan 0.000 0.398 77 T N 2.994 117.589 114.554 0.068 0.000 3.377 77 T HA 0.465 4.818 4.350 0.004 0.000 0.270 77 T C -1.043 173.695 174.700 0.064 0.000 1.586 77 T CA -0.554 61.581 62.100 0.060 0.000 1.487 77 T CB 0.207 69.111 68.868 0.060 0.000 0.994 77 T HN 0.179 nan 8.240 nan 0.000 0.689 82 T N -1.607 112.880 114.554 -0.112 0.000 2.918 82 T HA 0.326 4.678 4.350 0.004 0.000 0.283 82 T C -1.690 172.649 174.700 -0.601 0.000 1.001 82 T CA -1.396 60.438 62.100 -0.443 0.000 1.041 82 T CB 1.246 69.938 68.868 -0.293 0.000 1.028 82 T HN -0.185 nan 8.240 nan 0.000 0.511 83 P HA 0.097 nan 4.420 nan 0.000 0.221 83 P C 1.324 178.319 177.300 -0.509 0.000 1.150 83 P CA 1.315 63.620 63.100 -1.326 0.000 0.800 83 P CB -0.689 29.830 31.700 -1.969 0.000 0.787 84 G N 1.093 109.666 108.800 -0.377 0.000 2.574 84 G HA2 -0.298 3.664 3.960 0.004 0.000 0.286 84 G HA3 -0.298 3.664 3.960 0.004 0.000 0.286 84 G C 0.655 175.518 174.900 -0.063 0.000 1.212 84 G CA 0.467 45.476 45.100 -0.152 0.000 0.979 84 G HN 0.307 nan 8.290 nan 0.000 0.557 85 Q N 1.151 120.935 119.800 -0.027 0.000 2.360 85 Q HA 0.160 4.502 4.340 0.004 0.000 0.202 85 Q C 0.491 176.499 176.000 0.013 0.000 0.915 85 Q CA 0.279 56.085 55.803 0.004 0.000 0.943 85 Q CB 0.456 29.187 28.738 -0.012 0.000 1.064 85 Q HN 0.630 nan 8.270 nan 0.000 0.511 86 E N 1.291 121.496 120.200 0.008 0.000 2.360 86 E HA 0.143 4.495 4.350 0.004 0.000 0.269 86 E C -0.343 176.323 176.600 0.110 0.000 1.022 86 E CA -0.169 56.255 56.400 0.040 0.000 0.887 86 E CB 1.658 31.381 29.700 0.039 0.000 0.990 86 E HN -0.130 nan 8.360 nan 0.000 0.426 87 V N 3.317 123.297 119.914 0.110 0.000 2.509 87 V HA 0.126 4.249 4.120 0.004 0.000 0.284 87 V C 0.162 176.357 176.094 0.170 0.000 1.047 87 V CA -0.643 61.754 62.300 0.163 0.000 0.952 87 V CB 1.723 33.613 31.823 0.112 0.000 0.988 87 V HN 0.345 nan 8.190 nan 0.000 0.469 88 V N 6.452 126.491 119.914 0.209 0.000 2.350 88 V HA 0.373 4.495 4.120 0.004 0.000 0.276 88 V C -0.224 175.949 176.094 0.131 0.000 1.028 88 V CA -0.454 61.957 62.300 0.186 0.000 0.860 88 V CB 1.303 33.278 31.823 0.253 0.000 0.990 88 V HN 0.612 nan 8.190 nan 0.000 0.453 89 L N 5.874 127.156 121.223 0.099 0.000 2.296 89 L HA 0.616 4.958 4.340 0.004 0.000 0.286 89 L C 0.603 177.509 176.870 0.060 0.000 1.023 89 L CA 0.304 55.192 54.840 0.080 0.000 0.812 89 L CB 1.927 44.028 42.059 0.070 0.000 1.223 89 L HN 0.784 nan 8.230 nan 0.000 0.421 90 S N 4.450 120.182 115.700 0.053 0.000 2.580 90 S HA 0.449 4.921 4.470 0.004 0.000 0.274 90 S C -1.967 172.664 174.600 0.051 0.000 1.329 90 S CA -0.849 57.376 58.200 0.041 0.000 1.036 90 S CB 0.846 64.062 63.200 0.026 0.000 0.919 90 S HN 0.620 nan 8.310 nan 0.000 0.515 91 P HA 0.170 nan 4.420 nan 0.000 0.219 91 P C 0.818 178.151 177.300 0.055 0.000 1.150 91 P CA 1.145 64.271 63.100 0.044 0.000 0.814 91 P CB -0.171 31.553 31.700 0.039 0.000 0.787 92 G N -0.947 107.899 108.800 0.077 0.000 3.257 92 G HA2 0.345 4.307 3.960 0.004 0.000 0.205 92 G HA3 0.345 4.307 3.960 0.004 0.000 0.205 92 G C 0.072 175.046 174.900 0.123 0.000 1.234 92 G CA 0.136 45.293 45.100 0.095 0.000 0.918 92 G HN 0.020 nan 8.290 nan 0.000 0.602 93 S N -1.095 114.696 115.700 0.153 0.000 2.614 93 S HA 0.439 4.912 4.470 0.004 0.000 0.230 93 S C -0.340 174.392 174.600 0.219 0.000 0.952 93 S CA -0.409 57.896 58.200 0.177 0.000 0.949 93 S CB -0.383 62.926 63.200 0.182 0.000 0.786 93 S HN 0.468 nan 8.310 nan 0.000 0.478 94 F N 1.277 121.247 119.950 0.034 0.000 2.569 94 F HA 0.753 5.283 4.527 0.004 0.000 0.312 94 F C -0.974 174.829 175.800 0.005 0.000 1.109 94 F CA -1.254 56.755 58.000 0.013 0.000 0.919 94 F CB 2.041 41.050 39.000 0.015 0.000 1.211 94 F HN 0.144 nan 8.300 nan 0.000 0.446 95 M N 5.565 124.565 119.600 -1.000 0.000 2.322 95 M HA 0.421 4.903 4.480 0.004 0.000 0.286 95 M C -1.836 173.903 176.300 -0.935 0.000 1.111 95 M CA -0.279 54.555 55.300 -0.775 0.000 0.941 95 M CB 1.935 34.319 32.600 -0.360 0.000 1.671 95 M HN 0.622 nan 8.290 nan 0.000 0.470 96 S N 5.010 120.344 115.700 -0.610 0.000 2.454 96 S HA 0.790 5.263 4.470 0.004 0.000 0.306 96 S C -1.122 173.452 174.600 -0.044 0.000 1.100 96 S CA -0.625 57.414 58.200 -0.267 0.000 1.087 96 S CB 0.874 64.048 63.200 -0.044 0.000 1.019 96 S HN 0.673 nan 8.310 nan 0.000 0.480 97 I N 3.676 124.300 120.570 0.090 0.000 2.466 97 I HA 0.337 4.509 4.170 0.004 0.000 0.289 97 I C -0.485 175.832 176.117 0.334 0.000 1.026 97 I CA -0.431 61.008 61.300 0.231 0.000 1.078 97 I CB 2.399 40.573 38.000 0.289 0.000 1.249 97 I HN 0.457 nan 8.210 nan 0.000 0.429 98 T N 6.117 120.842 114.554 0.285 0.000 2.786 98 T HA 0.377 4.730 4.350 0.004 0.000 0.283 98 T C -0.775 174.100 174.700 0.293 0.000 0.992 98 T CA -0.347 61.897 62.100 0.240 0.000 0.954 98 T CB 0.915 69.889 68.868 0.177 0.000 0.934 98 T HN 0.276 nan 8.240 nan 0.000 0.440 99 F N 4.509 124.550 119.950 0.151 0.000 2.405 99 F HA 0.634 5.164 4.527 0.004 0.000 0.355 99 F C 0.181 175.864 175.800 -0.194 0.000 1.121 99 F CA -0.999 57.036 58.000 0.059 0.000 1.112 99 F CB 0.576 39.807 39.000 0.386 0.000 1.126 99 F HN 0.308 nan 8.300 nan 0.000 0.481 100 R N 4.684 124.436 120.500 -1.247 0.000 2.599 100 R HA 0.521 4.863 4.340 0.004 0.000 0.295 100 R C -1.561 173.976 176.300 -1.271 0.000 0.963 100 R CA -0.462 54.920 56.100 -1.196 0.000 0.883 100 R CB 1.930 31.486 30.300 -1.240 0.000 1.171 100 R HN 0.740 nan 8.270 nan 0.000 0.450 101 S N 2.475 117.691 115.700 -0.806 0.000 2.532 101 S HA 0.268 4.740 4.470 0.004 0.000 0.299 101 S C -0.413 174.118 174.600 -0.116 0.000 1.105 101 S CA -0.815 57.129 58.200 -0.426 0.000 1.018 101 S CB 1.043 64.117 63.200 -0.209 0.000 1.021 101 S HN 0.710 nan 8.310 nan 0.000 0.483 102 D N 3.133 123.541 120.400 0.013 0.000 2.342 102 D HA 0.091 4.734 4.640 0.004 0.000 0.284 102 D C 1.309 177.703 176.300 0.156 0.000 1.198 102 D CA -0.301 53.765 54.000 0.110 0.000 1.061 102 D CB -0.467 40.430 40.800 0.162 0.000 1.130 102 D HN 0.570 nan 8.370 nan 0.000 0.541 103 F N -1.011 118.933 119.950 -0.010 0.000 2.615 103 F HA 0.251 4.780 4.527 0.004 0.000 0.297 103 F C 0.385 176.196 175.800 0.019 0.000 1.124 103 F CA 0.167 58.166 58.000 -0.000 0.000 1.451 103 F CB 0.079 39.065 39.000 -0.023 0.000 1.103 103 F HN 0.220 nan 8.300 nan 0.000 0.569 104 S N 0.214 115.491 115.700 -0.706 0.000 2.720 104 S HA 0.255 4.728 4.470 0.004 0.000 0.278 104 S C -1.044 173.404 174.600 -0.253 0.000 1.172 104 S CA -0.782 57.052 58.200 -0.611 0.000 1.019 104 S CB 0.669 63.244 63.200 -1.041 0.000 1.049 104 S HN 0.415 nan 8.310 nan 0.000 0.483 105 N N 2.162 120.788 118.700 -0.123 0.000 3.040 105 N HA 0.174 4.917 4.740 0.004 0.000 0.305 105 N C 0.522 175.952 175.510 -0.133 0.000 1.611 105 N CA -0.283 52.731 53.050 -0.060 0.000 1.049 105 N CB 0.418 38.850 38.487 -0.093 0.000 1.342 105 N HN 0.738 nan 8.380 nan 0.000 0.497 106 E N -0.038 120.081 120.200 -0.135 0.000 2.274 106 E HA -0.133 4.219 4.350 0.004 0.000 0.194 106 E C 0.638 177.122 176.600 -0.194 0.000 0.996 106 E CA 0.856 57.169 56.400 -0.144 0.000 0.840 106 E CB 0.286 29.916 29.700 -0.117 0.000 0.772 106 E HN 0.440 nan 8.360 nan 0.000 0.491 107 E N 0.364 120.387 120.200 -0.294 0.000 2.435 107 E HA 0.067 4.419 4.350 0.004 0.000 0.195 107 E C -0.405 175.844 176.600 -0.584 0.000 1.029 107 E CA 0.027 56.131 56.400 -0.495 0.000 0.865 107 E CB 0.040 29.254 29.700 -0.810 0.000 0.833 107 E HN 0.079 nan 8.360 nan 0.000 0.510 108 R N -0.149 120.071 120.500 -0.468 0.000 3.201 108 R HA -0.178 4.164 4.340 0.004 0.000 0.254 108 R C -1.060 174.996 176.300 -0.408 0.000 0.978 108 R CA 0.033 55.913 56.100 -0.367 0.000 0.661 108 R CB -2.744 27.408 30.300 -0.247 0.000 1.170 108 R HN 0.084 nan 8.270 nan 0.000 0.430 109 F N 0.192 119.981 119.950 -0.269 0.000 2.529 109 F HA 0.017 4.547 4.527 0.004 0.000 0.365 109 F C 2.300 177.979 175.800 -0.200 0.000 1.102 109 F CA 0.807 58.703 58.000 -0.173 0.000 1.271 109 F CB 0.745 39.716 39.000 -0.049 0.000 1.120 109 F HN 0.181 nan 8.300 nan 0.000 0.579 110 T N -0.194 114.490 114.554 0.216 0.000 3.107 110 T HA 0.475 4.827 4.350 0.004 0.000 0.249 110 T C 1.061 175.982 174.700 0.368 0.000 1.096 110 T CA 0.073 62.287 62.100 0.190 0.000 1.012 110 T CB -0.480 68.468 68.868 0.133 0.000 0.977 110 T HN 1.107 nan 8.240 nan 0.000 0.527 111 G N 2.082 111.192 108.800 0.516 0.000 2.498 111 G HA2 0.003 3.966 3.960 0.004 0.000 0.251 111 G HA3 0.003 3.966 3.960 0.004 0.000 0.251 111 G C -0.446 174.629 174.900 0.291 0.000 1.170 111 G CA -0.113 45.223 45.100 0.394 0.000 0.944 111 G HN 1.232 nan 8.290 nan 0.000 0.567 112 F N -0.571 119.410 119.950 0.052 0.000 2.662 112 F HA 0.793 5.322 4.527 0.004 0.000 0.312 112 F C -1.237 174.477 175.800 -0.143 0.000 1.113 112 F CA -0.706 57.340 58.000 0.076 0.000 0.951 112 F CB 2.230 41.266 39.000 0.060 0.000 1.344 112 F HN 0.657 nan 8.300 nan 0.000 0.462 113 D N 1.650 122.081 120.400 0.053 0.000 2.620 113 D HA 0.678 5.320 4.640 0.004 0.000 0.252 113 D C -1.421 174.882 176.300 0.006 0.000 1.207 113 D CA -0.151 53.646 54.000 -0.339 0.000 0.884 113 D CB 1.842 42.417 40.800 -0.375 0.000 1.262 113 D HN 1.040 nan 8.370 nan 0.000 0.552 114 A N 3.391 126.050 122.820 -0.268 0.000 2.423 114 A HA 0.803 5.125 4.320 0.004 0.000 0.304 114 A C -1.295 175.857 177.584 -0.719 0.000 1.104 114 A CA -0.647 51.113 52.037 -0.463 0.000 0.757 114 A CB 1.134 19.766 19.000 -0.614 0.000 1.313 114 A HN 0.714 nan 8.150 nan 0.000 0.423 115 H N -0.508 118.158 119.070 -0.673 0.000 2.771 115 H HA 0.582 5.140 4.556 0.004 0.000 0.361 115 H C -1.247 173.706 175.328 -0.624 0.000 1.108 115 H CA -0.215 55.431 56.048 -0.671 0.000 1.201 115 H CB 1.575 30.854 29.762 -0.805 0.000 1.681 115 H HN 0.741 nan 8.280 nan 0.000 0.534 116 Y N 1.036 121.169 120.300 -0.279 0.000 2.576 116 Y HA 0.763 5.315 4.550 0.004 0.000 0.346 116 Y C -0.993 174.905 175.900 -0.004 0.000 1.018 116 Y CA -1.467 56.537 58.100 -0.160 0.000 1.050 116 Y CB 1.848 40.210 38.460 -0.162 0.000 1.280 116 Y HN 0.686 nan 8.280 nan 0.000 0.474 117 M N 1.906 121.638 119.600 0.220 0.000 2.534 117 M HA 0.875 5.358 4.480 0.004 0.000 0.280 117 M C -1.848 174.581 176.300 0.215 0.000 1.217 117 M CA -0.998 54.414 55.300 0.187 0.000 0.893 117 M CB 2.150 34.837 32.600 0.146 0.000 1.730 117 M HN 1.076 nan 8.290 nan 0.000 0.483 118 A N 1.988 124.905 122.820 0.161 0.000 2.425 118 A HA 0.638 4.961 4.320 0.004 0.000 0.249 118 A C -0.567 177.150 177.584 0.222 0.000 1.084 118 A CA -0.438 51.682 52.037 0.139 0.000 0.781 118 A CB 0.395 19.333 19.000 -0.103 0.000 1.019 118 A HN 0.689 nan 8.150 nan 0.000 0.490 119 V N 2.906 123.001 119.914 0.302 0.000 2.588 119 V HA 0.216 4.339 4.120 0.004 0.000 0.304 119 V C -0.284 175.998 176.094 0.313 0.000 1.042 119 V CA -0.726 61.736 62.300 0.270 0.000 0.877 119 V CB 1.800 33.723 31.823 0.167 0.000 0.996 119 V HN 1.047 nan 8.190 nan 0.000 0.425 120 D N 3.276 123.817 120.400 0.235 0.000 2.458 120 D HA 0.155 4.797 4.640 0.004 0.000 0.243 120 D C -0.160 176.101 176.300 -0.066 0.000 1.146 120 D CA 0.230 54.211 54.000 -0.032 0.000 0.877 120 D CB 1.291 42.061 40.800 -0.051 0.000 1.176 120 D HN 0.277 nan 8.370 nan 0.000 0.461 121 V N 4.328 124.145 119.914 -0.161 0.000 2.508 121 V HA 0.057 4.180 4.120 0.004 0.000 0.281 121 V C 0.447 176.454 176.094 -0.146 0.000 1.041 121 V CA -0.263 61.966 62.300 -0.118 0.000 1.016 121 V CB 1.240 32.992 31.823 -0.119 0.000 0.984 121 V HN 0.585 nan 8.190 nan 0.000 0.478 122 D N 4.036 124.368 120.400 -0.112 0.000 2.468 122 D HA 0.155 4.798 4.640 0.004 0.000 0.218 122 D C 1.020 177.215 176.300 -0.176 0.000 1.155 122 D CA -0.240 53.684 54.000 -0.126 0.000 0.924 122 D CB 1.054 41.803 40.800 -0.085 0.000 1.029 122 D HN 0.588 nan 8.370 nan 0.000 0.515 123 E N 0.953 120.995 120.200 -0.263 0.000 2.204 123 E HA -0.123 4.229 4.350 0.004 0.000 0.195 123 E C 1.889 178.246 176.600 -0.405 0.000 0.990 123 E CA 0.876 57.026 56.400 -0.417 0.000 0.821 123 E CB -0.027 29.181 29.700 -0.818 0.000 0.750 123 E HN 0.537 nan 8.360 nan 0.000 0.477 124 c N 0.900 119.316 118.600 -0.307 0.000 2.432 124 c HA -0.004 4.569 4.570 0.004 0.000 0.280 124 c C 2.044 176.041 174.090 -0.155 0.000 1.353 124 c CA 0.335 56.533 56.329 -0.218 0.000 1.766 124 c CB -0.353 42.065 42.510 -0.153 0.000 1.924 124 c HN 0.300 nan 8.230 nan 0.000 0.509 125 K N 0.756 121.074 120.400 -0.137 0.000 2.202 125 K HA 0.171 4.493 4.320 0.004 0.000 0.201 125 K C 0.865 177.407 176.600 -0.098 0.000 1.051 125 K CA 0.581 56.809 56.287 -0.098 0.000 0.977 125 K CB -0.170 32.285 32.500 -0.076 0.000 0.792 125 K HN 0.459 nan 8.250 nan 0.000 0.469 133 S N -1.629 114.077 115.700 0.009 0.000 2.707 133 S HA 0.503 4.976 4.470 0.004 0.000 0.276 133 S C 0.474 175.093 174.600 0.032 0.000 1.179 133 S CA -0.677 57.527 58.200 0.007 0.000 0.992 133 S CB 1.496 64.675 63.200 -0.034 0.000 1.030 133 S HN 0.242 nan 8.310 nan 0.000 0.554 134 c N 1.969 120.599 118.600 0.049 0.000 2.642 134 c HA 0.113 4.686 4.570 0.004 0.000 0.420 134 c C 1.933 176.019 174.090 -0.007 0.000 1.349 134 c CA 0.089 56.448 56.329 0.051 0.000 1.821 134 c CB -0.712 41.845 42.510 0.079 0.000 2.637 134 c HN 1.075 nan 8.230 nan 0.000 0.605 135 D N 0.591 120.964 120.400 -0.044 0.000 2.097 135 D HA -0.087 4.556 4.640 0.004 0.000 0.195 135 D C 1.591 177.878 176.300 -0.021 0.000 0.989 135 D CA 1.830 55.776 54.000 -0.091 0.000 0.827 135 D CB 0.070 40.738 40.800 -0.220 0.000 0.966 135 D HN 0.876 nan 8.370 nan 0.000 0.456 136 H N -2.779 116.159 119.070 -0.221 0.000 2.429 136 H HA 0.167 4.725 4.556 0.005 0.000 0.303 136 H C -0.039 175.048 175.328 -0.401 0.000 1.201 136 H CA -0.404 55.385 56.048 -0.432 0.000 1.776 136 H CB 0.364 29.745 29.762 -0.635 0.000 1.505 136 H HN -0.044 nan 8.280 nan 0.000 0.631 137 Y N 0.400 120.750 120.300 0.083 0.000 2.342 137 Y HA 0.298 4.850 4.550 0.003 0.000 0.334 137 Y C -0.263 175.530 175.900 -0.179 0.000 1.067 137 Y CA -1.128 56.916 58.100 -0.095 0.000 1.128 137 Y CB 1.340 39.738 38.460 -0.103 0.000 1.200 137 Y HN 0.233 nan 8.280 nan 0.000 0.464 138 c N 5.280 123.807 118.600 -0.122 0.000 2.355 138 c HA 0.547 5.119 4.570 0.004 0.000 0.332 138 c C -0.763 173.073 174.090 -0.423 0.000 1.255 138 c CA -0.386 55.851 56.329 -0.154 0.000 1.792 138 c CB -0.470 41.993 42.510 -0.078 0.000 2.300 138 c HN 0.814 nan 8.230 nan 0.000 0.515 139 H N 4.097 123.050 119.070 -0.195 0.000 2.646 139 H HA 0.277 4.835 4.556 0.003 0.000 0.328 139 H C -0.599 174.622 175.328 -0.180 0.000 0.998 139 H CA -0.265 55.593 56.048 -0.317 0.000 1.225 139 H CB 1.409 30.702 29.762 -0.783 0.000 1.457 139 H HN 0.705 nan 8.280 nan 0.000 0.505 140 N N 2.877 121.591 118.700 0.024 0.000 2.518 140 N HA 0.165 4.907 4.740 0.004 0.000 0.283 140 N C -1.033 174.565 175.510 0.146 0.000 1.119 140 N CA -0.223 52.843 53.050 0.025 0.000 0.983 140 N CB 0.743 39.210 38.487 -0.034 0.000 1.139 140 N HN 0.476 nan 8.380 nan 0.000 0.465 141 Y N 0.121 120.474 120.300 0.089 0.000 2.677 141 Y HA 0.574 5.126 4.550 0.004 0.000 0.334 141 Y C -0.588 175.336 175.900 0.039 0.000 1.154 141 Y CA -1.339 56.813 58.100 0.086 0.000 1.070 141 Y CB 0.568 39.112 38.460 0.140 0.000 1.294 141 Y HN 0.276 nan 8.280 nan 0.000 0.475 142 I N 2.402 123.146 120.570 0.290 0.000 2.494 142 I HA 0.310 4.482 4.170 0.004 0.000 0.289 142 I C 1.029 177.208 176.117 0.103 0.000 1.106 142 I CA 1.392 62.782 61.300 0.149 0.000 1.369 142 I CB 0.162 38.319 38.000 0.260 0.000 1.410 142 I HN 1.080 nan 8.210 nan 0.000 0.523 143 G N 3.997 112.549 108.800 -0.413 0.000 2.194 143 G HA2 -0.123 3.839 3.960 0.004 0.000 0.236 143 G HA3 -0.123 3.839 3.960 0.004 0.000 0.236 143 G C 0.254 174.961 174.900 -0.321 0.000 0.987 143 G CA -0.279 44.541 45.100 -0.467 0.000 0.635 143 G HN 1.086 nan 8.290 nan 0.000 0.520 144 G N -1.165 107.235 108.800 -0.667 0.000 2.578 144 G HA2 0.873 4.835 3.960 0.004 0.000 0.302 144 G HA3 0.873 4.835 3.960 0.004 0.000 0.302 144 G C -1.041 173.270 174.900 -0.982 0.000 1.243 144 G CA 0.083 44.747 45.100 -0.727 0.000 0.843 144 G HN 1.792 nan 8.290 nan 0.000 0.486 145 Y N -1.687 118.211 120.300 -0.670 0.000 2.713 145 Y HA 0.776 5.328 4.550 0.004 0.000 0.335 145 Y C -1.468 174.578 175.900 0.243 0.000 1.222 145 Y CA -1.815 56.137 58.100 -0.247 0.000 1.061 145 Y CB 1.104 39.449 38.460 -0.193 0.000 1.314 145 Y HN 1.433 nan 8.280 nan 0.000 0.453 146 Y N -1.118 119.274 120.300 0.155 0.000 2.638 146 Y HA 0.832 5.385 4.550 0.004 0.000 0.335 146 Y C -1.517 174.546 175.900 0.272 0.000 1.155 146 Y CA -1.981 56.153 58.100 0.056 0.000 1.046 146 Y CB 0.901 39.429 38.460 0.114 0.000 1.303 146 Y HN 0.926 nan 8.280 nan 0.000 0.460 147 c N 1.851 120.672 118.600 0.367 0.000 2.399 147 c HA 0.931 5.504 4.570 0.004 0.000 0.348 147 c C 0.123 174.485 174.090 0.455 0.000 1.183 147 c CA 0.005 56.531 56.329 0.329 0.000 2.023 147 c CB 1.113 43.750 42.510 0.211 0.000 2.361 147 c HN 0.975 nan 8.230 nan 0.000 0.521 148 S N 0.066 116.037 115.700 0.451 0.000 2.720 148 S HA 0.816 5.288 4.470 0.004 0.000 0.287 148 S C -1.070 173.765 174.600 0.391 0.000 1.168 148 S CA -0.552 57.917 58.200 0.449 0.000 0.832 148 S CB 0.818 64.359 63.200 0.569 0.000 1.166 148 S HN 0.826 nan 8.310 nan 0.000 0.493 149 c N 0.678 119.505 118.600 0.377 0.000 2.667 149 c HA 0.689 5.261 4.570 0.004 0.000 0.323 149 c C 0.513 174.886 174.090 0.472 0.000 1.214 149 c CA -0.915 55.599 56.329 0.308 0.000 1.721 149 c CB 1.356 43.977 42.510 0.185 0.000 2.275 149 c HN 0.975 nan 8.230 nan 0.000 0.491 150 R N 0.437 121.168 120.500 0.386 0.000 2.734 150 R HA 0.142 4.485 4.340 0.004 0.000 0.266 150 R C -0.201 176.402 176.300 0.505 0.000 1.044 150 R CA -0.135 56.191 56.100 0.376 0.000 1.128 150 R CB 0.233 30.525 30.300 -0.013 0.000 1.010 150 R HN 0.676 nan 8.270 nan 0.000 0.461 151 F N 1.117 121.261 119.950 0.322 0.000 2.604 151 F HA 0.017 4.547 4.527 0.005 0.000 0.393 151 F C 1.311 177.279 175.800 0.280 0.000 1.043 151 F CA 2.023 60.174 58.000 0.251 0.000 1.227 151 F CB 0.234 39.339 39.000 0.174 0.000 1.016 151 F HN 0.813 nan 8.300 nan 0.000 0.556 152 G N 3.502 112.073 108.800 -0.383 0.000 2.176 152 G HA2 -0.294 3.669 3.960 0.004 0.000 0.232 152 G HA3 -0.294 3.669 3.960 0.004 0.000 0.232 152 G C -0.417 174.357 174.900 -0.211 0.000 0.986 152 G CA 0.007 44.895 45.100 -0.353 0.000 0.643 152 G HN 0.725 nan 8.290 nan 0.000 0.522 153 Y N -0.451 119.837 120.300 -0.021 0.000 2.567 153 Y HA 0.775 5.327 4.550 0.003 0.000 0.333 153 Y C 0.682 176.591 175.900 0.015 0.000 1.106 153 Y CA -1.107 57.012 58.100 0.032 0.000 1.157 153 Y CB 1.566 40.098 38.460 0.120 0.000 1.277 153 Y HN 0.075 nan 8.280 nan 0.000 0.490 154 I N 2.541 123.217 120.570 0.176 0.000 2.436 154 I HA 0.198 4.371 4.170 0.004 0.000 0.289 154 I C -1.151 175.035 176.117 0.115 0.000 1.010 154 I CA -0.929 60.437 61.300 0.110 0.000 1.098 154 I CB 1.704 39.742 38.000 0.062 0.000 1.266 154 I HN 0.304 nan 8.210 nan 0.000 0.434 155 L N 6.855 128.140 121.223 0.104 0.000 2.513 155 L HA 0.108 4.450 4.340 0.004 0.000 0.272 155 L C 0.284 177.223 176.870 0.114 0.000 1.187 155 L CA 0.647 55.544 54.840 0.096 0.000 0.895 155 L CB -0.101 42.015 42.059 0.094 0.000 1.147 155 L HN 0.491 nan 8.230 nan 0.000 0.483 156 H N 1.894 120.967 119.070 0.006 0.000 2.548 156 H HA 0.160 4.718 4.556 0.004 0.000 0.366 156 H C 1.191 176.524 175.328 0.008 0.000 1.433 156 H CA 0.496 56.546 56.048 0.003 0.000 1.443 156 H CB 0.943 30.700 29.762 -0.007 0.000 1.594 156 H HN 0.791 nan 8.280 nan 0.000 0.608 157 T N -1.557 112.550 114.554 -0.744 0.000 3.113 157 T HA -0.114 4.239 4.350 0.004 0.000 0.263 157 T C 0.837 175.388 174.700 -0.247 0.000 1.143 157 T CA 0.790 62.627 62.100 -0.438 0.000 1.090 157 T CB -0.288 68.303 68.868 -0.461 0.000 0.922 157 T HN 0.686 nan 8.240 nan 0.000 0.521 158 D N 0.778 121.076 120.400 -0.170 0.000 2.340 158 D HA 0.008 4.650 4.640 0.004 0.000 0.220 158 D C 0.601 176.909 176.300 0.014 0.000 1.039 158 D CA -0.197 53.796 54.000 -0.012 0.000 0.866 158 D CB -0.638 40.218 40.800 0.094 0.000 0.913 158 D HN 0.215 nan 8.370 nan 0.000 0.523 159 N N -0.348 118.357 118.700 0.008 0.000 2.800 159 N HA -0.240 4.502 4.740 0.004 0.000 0.250 159 N C 0.689 176.239 175.510 0.066 0.000 1.078 159 N CA 1.202 54.271 53.050 0.032 0.000 0.804 159 N CB -0.955 37.538 38.487 0.011 0.000 1.135 159 N HN 0.545 nan 8.380 nan 0.000 0.565 160 R N -0.596 119.947 120.500 0.072 0.000 3.059 160 R HA 0.058 4.401 4.340 0.004 0.000 0.161 160 R C 0.266 176.581 176.300 0.025 0.000 0.758 160 R CA 1.002 57.143 56.100 0.069 0.000 1.064 160 R CB 0.098 30.441 30.300 0.071 0.000 1.538 160 R HN 0.247 nan 8.270 nan 0.000 0.574 161 T N -1.556 113.018 114.554 0.033 0.000 2.902 161 T HA 0.481 4.833 4.350 0.004 0.000 0.280 161 T C -0.144 174.516 174.700 -0.067 0.000 0.992 161 T CA -0.665 61.408 62.100 -0.046 0.000 1.015 161 T CB 1.719 70.563 68.868 -0.041 0.000 1.044 161 T HN 0.203 nan 8.240 nan 0.000 0.520 162 c N 2.923 121.402 118.600 -0.202 0.000 2.321 162 c HA 0.623 5.195 4.570 0.004 0.000 0.323 162 c C 0.795 174.919 174.090 0.055 0.000 1.191 162 c CA -1.080 55.145 56.329 -0.173 0.000 1.455 162 c CB -0.831 41.256 42.510 -0.705 0.000 2.083 162 c HN 1.071 nan 8.230 nan 0.000 0.442 163 R N 2.115 122.670 120.500 0.091 0.000 2.606 163 R HA 0.897 5.239 4.340 0.004 0.000 0.249 163 R C -0.439 175.909 176.300 0.081 0.000 1.127 163 R CA -0.492 55.648 56.100 0.067 0.000 1.133 163 R CB 0.610 30.886 30.300 -0.041 0.000 1.243 163 R HN 0.472 nan 8.270 nan 0.000 0.558 164 V N -2.939 116.963 119.914 -0.019 0.000 3.102 164 V HA 0.485 4.607 4.120 0.004 0.000 0.312 164 V C -0.793 175.258 176.094 -0.073 0.000 1.135 164 V CA -1.253 60.980 62.300 -0.112 0.000 1.022 164 V CB 2.072 33.762 31.823 -0.222 0.000 1.056 164 V HN 0.719 nan 8.190 nan 0.000 0.436 165 E N 1.380 121.530 120.200 -0.084 0.000 2.194 165 E HA 0.418 4.771 4.350 0.004 0.000 0.284 165 E C -0.052 176.508 176.600 -0.067 0.000 1.035 165 E CA -0.002 56.359 56.400 -0.064 0.000 0.836 165 E CB 1.228 30.893 29.700 -0.058 0.000 1.070 165 E HN 1.065 nan 8.360 nan 0.000 0.401 166 c N 0.745 119.303 118.600 -0.070 0.000 3.144 166 c HA 0.448 5.020 4.570 0.004 0.000 0.253 166 c C 1.072 175.052 174.090 -0.184 0.000 2.010 166 c CA -0.607 55.674 56.329 -0.080 0.000 1.698 166 c CB -0.879 41.615 42.510 -0.027 0.000 3.346 166 c HN 0.407 nan 8.230 nan 0.000 0.449 167 S N 0.028 115.651 115.700 -0.128 0.000 2.578 167 S HA 0.108 4.580 4.470 0.004 0.000 0.228 167 S C -0.068 174.492 174.600 -0.068 0.000 1.022 167 S CA 0.096 58.216 58.200 -0.134 0.000 0.967 167 S CB -0.029 63.116 63.200 -0.092 0.000 0.914 167 S HN 0.571 nan 8.310 nan 0.000 0.515 168 D N 4.264 124.634 120.400 -0.050 0.000 2.671 168 D HA 0.226 4.869 4.640 0.004 0.000 0.228 168 D C -0.076 176.201 176.300 -0.038 0.000 1.102 168 D CA 0.102 54.080 54.000 -0.036 0.000 1.044 168 D CB -0.588 40.192 40.800 -0.034 0.000 1.113 168 D HN 0.603 nan 8.370 nan 0.000 0.480 169 N N -0.317 118.366 118.700 -0.029 0.000 2.525 169 N HA 0.668 5.410 4.740 0.004 0.000 0.270 169 N C -1.633 173.841 175.510 -0.059 0.000 1.321 169 N CA -1.096 51.909 53.050 -0.075 0.000 0.797 169 N CB 1.772 40.270 38.487 0.018 0.000 1.529 169 N HN -0.032 nan 8.380 nan 0.000 0.491 170 L N 0.212 121.317 121.223 -0.197 0.000 2.830 170 L HA 0.511 4.854 4.340 0.004 0.000 0.259 170 L C -2.189 174.584 176.870 -0.162 0.000 0.943 170 L CA -0.295 54.507 54.840 -0.063 0.000 0.997 170 L CB 0.881 42.924 42.059 -0.027 0.000 1.427 170 L HN 0.706 nan 8.230 nan 0.000 0.456 171 F N 3.373 123.364 119.950 0.069 0.000 2.371 171 F HA 0.485 5.014 4.527 0.003 0.000 0.363 171 F C 1.395 177.241 175.800 0.076 0.000 1.122 171 F CA 0.180 58.243 58.000 0.105 0.000 1.129 171 F CB 1.750 40.832 39.000 0.137 0.000 1.173 171 F HN 0.611 nan 8.300 nan 0.000 0.489 172 T N -1.415 113.276 114.554 0.228 0.000 3.003 172 T HA 0.203 4.556 4.350 0.004 0.000 0.261 172 T C 0.420 175.235 174.700 0.192 0.000 1.003 172 T CA -0.175 62.017 62.100 0.154 0.000 0.917 172 T CB 0.002 68.912 68.868 0.069 0.000 1.084 172 T HN 0.472 nan 8.240 nan 0.000 0.522 173 Q N 0.961 120.929 119.800 0.279 0.000 2.260 173 Q HA 0.438 4.780 4.340 0.004 0.000 0.242 173 Q C 1.274 177.484 176.000 0.350 0.000 0.932 173 Q CA -0.730 55.222 55.803 0.248 0.000 0.891 173 Q CB 1.646 30.491 28.738 0.179 0.000 1.222 173 Q HN 0.171 nan 8.270 nan 0.000 0.453 174 R N 0.372 121.043 120.500 0.286 0.000 2.117 174 R HA -0.128 4.214 4.340 0.004 0.000 0.243 174 R C 0.412 176.836 176.300 0.207 0.000 1.143 174 R CA 1.796 58.099 56.100 0.338 0.000 0.968 174 R CB 0.049 30.523 30.300 0.290 0.000 0.863 174 R HN 0.757 nan 8.270 nan 0.000 0.444 175 T N -3.102 111.440 114.554 -0.020 0.000 2.906 175 T HA 0.762 5.115 4.350 0.004 0.000 0.295 175 T C -0.194 174.108 174.700 -0.663 0.000 1.075 175 T CA -0.397 61.459 62.100 -0.407 0.000 1.005 175 T CB 2.378 71.106 68.868 -0.234 0.000 1.136 175 T HN 0.263 nan 8.240 nan 0.000 0.498 176 G N -0.252 107.856 108.800 -1.153 0.000 2.506 176 G HA2 0.559 4.521 3.960 0.004 0.000 0.292 176 G HA3 0.559 4.521 3.960 0.004 0.000 0.292 176 G C -2.041 172.582 174.900 -0.462 0.000 1.425 176 G CA -0.627 44.087 45.100 -0.643 0.000 0.788 176 G HN 0.977 nan 8.290 nan 0.000 0.490 177 V N 0.568 120.387 119.914 -0.157 0.000 2.656 177 V HA 0.669 4.791 4.120 0.004 0.000 0.307 177 V C -0.407 175.592 176.094 -0.158 0.000 1.051 177 V CA -0.559 61.652 62.300 -0.147 0.000 0.893 177 V CB 1.588 33.358 31.823 -0.088 0.000 0.999 177 V HN 0.659 nan 8.190 nan 0.000 0.426 178 I N 3.837 124.250 120.570 -0.263 0.000 2.582 178 I HA 0.720 4.892 4.170 0.004 0.000 0.292 178 I C -0.146 175.704 176.117 -0.445 0.000 1.066 178 I CA -0.357 60.722 61.300 -0.368 0.000 1.053 178 I CB 2.571 40.268 38.000 -0.506 0.000 1.241 178 I HN 0.782 nan 8.210 nan 0.000 0.421 179 T N 0.735 114.892 114.554 -0.662 0.000 2.883 179 T HA 0.513 4.866 4.350 0.004 0.000 0.296 179 T C -0.127 173.741 174.700 -1.388 0.000 1.117 179 T CA -0.780 60.661 62.100 -1.098 0.000 1.006 179 T CB 1.678 70.150 68.868 -0.660 0.000 1.191 179 T HN 0.597 nan 8.240 nan 0.000 0.508 180 S N 1.157 115.761 115.700 -1.825 0.000 2.579 180 S HA 0.415 4.887 4.470 0.004 0.000 0.275 180 S C -2.647 171.795 174.600 -0.264 0.000 1.345 180 S CA -0.927 56.639 58.200 -1.057 0.000 1.031 180 S CB -0.658 61.853 63.200 -1.148 0.000 0.892 180 S HN 0.690 nan 8.310 nan 0.000 0.529 181 P HA 0.192 nan 4.420 nan 0.000 0.264 181 P C 0.157 177.527 177.300 0.118 0.000 1.193 181 P CA 0.764 63.924 63.100 0.100 0.000 0.763 181 P CB 0.104 31.883 31.700 0.132 0.000 0.810 182 D N 0.955 121.412 120.400 0.094 0.000 3.046 182 D HA -0.230 4.412 4.640 0.004 0.000 0.210 182 D C -0.330 176.023 176.300 0.088 0.000 1.124 182 D CA 0.441 54.498 54.000 0.096 0.000 0.986 182 D CB -1.726 39.147 40.800 0.121 0.000 1.118 182 D HN 0.325 nan 8.370 nan 0.000 0.416 183 F N 1.122 121.036 119.950 -0.061 0.000 2.635 183 F HA 0.187 4.716 4.527 0.003 0.000 0.379 183 F C -1.137 174.636 175.800 -0.045 0.000 1.094 183 F CA -0.365 57.583 58.000 -0.087 0.000 1.300 183 F CB 0.768 39.646 39.000 -0.203 0.000 1.035 183 F HN -0.080 nan 8.300 nan 0.000 0.581 184 P HA 0.082 nan 4.420 nan 0.000 0.259 184 P C -0.940 176.122 177.300 -0.396 0.000 1.530 184 P CA -0.059 62.363 63.100 -1.130 0.000 1.022 184 P CB -0.110 30.828 31.700 -1.270 0.000 1.514 185 N N 1.677 120.259 118.700 -0.197 0.000 2.467 185 N HA 0.175 4.917 4.740 0.004 0.000 0.262 185 N C -2.436 173.051 175.510 -0.038 0.000 1.234 185 N CA -1.472 51.522 53.050 -0.092 0.000 0.952 185 N CB -0.262 38.201 38.487 -0.039 0.000 1.158 185 N HN 0.020 nan 8.380 nan 0.000 0.463 186 P HA -0.061 nan 4.420 nan 0.000 0.260 186 P C -0.606 176.692 177.300 -0.004 0.000 1.172 186 P CA 0.472 63.507 63.100 -0.108 0.000 0.760 186 P CB -0.216 31.408 31.700 -0.126 0.000 0.773 187 Y N 3.547 123.920 120.300 0.122 0.000 2.397 187 Y HA 0.460 5.012 4.550 0.003 0.000 0.335 187 Y C -2.249 173.756 175.900 0.175 0.000 1.213 187 Y CA -3.638 54.569 58.100 0.178 0.000 1.391 187 Y CB -1.384 37.252 38.460 0.293 0.000 1.293 187 Y HN 0.324 nan 8.280 nan 0.000 0.557 188 P HA 0.076 nan 4.420 nan 0.000 0.266 188 P C -0.781 176.648 177.300 0.216 0.000 1.195 188 P CA -0.235 63.059 63.100 0.324 0.000 0.768 188 P CB 0.643 32.530 31.700 0.311 0.000 0.838 189 K N 1.008 121.460 120.400 0.086 0.000 2.180 189 K HA 0.227 4.549 4.320 0.004 0.000 0.251 189 K C 0.642 177.163 176.600 -0.132 0.000 1.014 189 K CA -0.264 56.011 56.287 -0.020 0.000 0.913 189 K CB -0.001 32.461 32.500 -0.063 0.000 1.008 189 K HN 0.349 nan 8.250 nan 0.000 0.490 190 S N -0.046 115.503 115.700 -0.252 0.000 3.581 190 S HA -0.150 4.322 4.470 0.004 0.000 0.354 190 S C -0.518 173.838 174.600 -0.407 0.000 1.059 190 S CA 0.690 58.623 58.200 -0.445 0.000 1.060 190 S CB -1.247 61.531 63.200 -0.703 0.000 0.908 190 S HN 0.602 nan 8.310 nan 0.000 0.475 191 S N 0.588 116.084 115.700 -0.339 0.000 2.648 191 S HA 0.678 5.150 4.470 0.004 0.000 0.305 191 S C -0.106 174.314 174.600 -0.301 0.000 1.094 191 S CA -0.857 57.197 58.200 -0.243 0.000 0.983 191 S CB 2.192 65.317 63.200 -0.124 0.000 1.101 191 S HN 0.451 nan 8.310 nan 0.000 0.514 192 E N 0.732 120.835 120.200 -0.161 0.000 2.502 192 E HA 0.361 4.713 4.350 0.004 0.000 0.261 192 E C -1.693 174.873 176.600 -0.056 0.000 0.974 192 E CA -0.360 55.981 56.400 -0.099 0.000 0.795 192 E CB 0.390 30.075 29.700 -0.024 0.000 1.385 192 E HN 0.634 nan 8.360 nan 0.000 0.400 193 c N 4.915 123.502 118.600 -0.021 0.000 2.295 193 c HA 0.506 5.078 4.570 0.004 0.000 0.331 193 c C -0.031 173.972 174.090 -0.145 0.000 1.280 193 c CA -0.741 55.524 56.329 -0.106 0.000 1.746 193 c CB -0.318 42.189 42.510 -0.005 0.000 2.328 193 c HN 0.634 nan 8.230 nan 0.000 0.521 194 L N 3.991 125.057 121.223 -0.262 0.000 2.294 194 L HA 0.422 4.765 4.340 0.004 0.000 0.283 194 L C -1.009 175.729 176.870 -0.220 0.000 1.015 194 L CA -0.305 54.458 54.840 -0.129 0.000 0.831 194 L CB 0.278 42.316 42.059 -0.035 0.000 1.217 194 L HN 0.642 nan 8.230 nan 0.000 0.420 195 Y N 1.219 121.637 120.300 0.197 0.000 2.331 195 Y HA 0.457 5.008 4.550 0.003 0.000 0.338 195 Y C 0.471 176.475 175.900 0.174 0.000 0.992 195 Y CA -0.695 57.546 58.100 0.235 0.000 1.121 195 Y CB 1.847 40.447 38.460 0.232 0.000 1.184 195 Y HN 0.376 nan 8.280 nan 0.000 0.469 196 T N 5.286 120.054 114.554 0.358 0.000 2.786 196 T HA 0.571 4.923 4.350 0.004 0.000 0.283 196 T C -0.329 174.513 174.700 0.237 0.000 0.992 196 T CA -0.555 61.676 62.100 0.219 0.000 0.954 196 T CB 0.507 69.461 68.868 0.143 0.000 0.934 196 T HN 0.391 nan 8.240 nan 0.000 0.440 197 I N 2.782 123.390 120.570 0.064 0.000 2.354 197 I HA 0.406 4.579 4.170 0.004 0.000 0.292 197 I C 0.353 176.466 176.117 -0.008 0.000 0.989 197 I CA -0.480 60.789 61.300 -0.051 0.000 1.188 197 I CB 1.395 39.173 38.000 -0.369 0.000 1.342 197 I HN 0.556 nan 8.210 nan 0.000 0.457 198 E N 7.810 128.036 120.200 0.045 0.000 2.460 198 E HA 0.396 4.749 4.350 0.004 0.000 0.249 198 E C -1.258 175.398 176.600 0.094 0.000 0.962 198 E CA -0.383 56.071 56.400 0.091 0.000 0.787 198 E CB 1.186 30.941 29.700 0.092 0.000 1.341 198 E HN 0.565 nan 8.360 nan 0.000 0.407 199 L N 1.555 122.851 121.223 0.123 0.000 2.488 199 L HA 0.397 4.740 4.340 0.004 0.000 0.249 199 L C 0.797 177.633 176.870 -0.057 0.000 1.151 199 L CA -0.729 54.163 54.840 0.086 0.000 0.806 199 L CB 0.529 42.723 42.059 0.225 0.000 1.261 199 L HN 0.474 nan 8.230 nan 0.000 0.484 200 E N 0.479 120.500 120.200 -0.298 0.000 2.373 200 E HA -0.013 4.339 4.350 0.004 0.000 0.267 200 E C -0.455 175.924 176.600 -0.368 0.000 1.032 200 E CA -0.213 55.927 56.400 -0.433 0.000 0.889 200 E CB 0.808 30.099 29.700 -0.682 0.000 0.984 200 E HN 0.326 nan 8.360 nan 0.000 0.425 201 E N 1.686 121.665 120.200 -0.369 0.000 2.608 201 E HA -0.089 4.263 4.350 0.004 0.000 0.259 201 E C 0.718 177.272 176.600 -0.077 0.000 0.951 201 E CA 1.509 57.719 56.400 -0.317 0.000 0.945 201 E CB 0.026 29.564 29.700 -0.270 0.000 0.916 201 E HN 0.645 nan 8.360 nan 0.000 0.477 202 G N 3.385 112.232 108.800 0.078 0.000 2.279 202 G HA2 -0.251 3.711 3.960 0.004 0.000 0.223 202 G HA3 -0.251 3.711 3.960 0.004 0.000 0.223 202 G C -0.067 175.053 174.900 0.366 0.000 1.015 202 G CA -0.091 45.127 45.100 0.196 0.000 0.621 202 G HN 0.422 nan 8.290 nan 0.000 0.506 203 F N 1.533 121.517 119.950 0.058 0.000 2.418 203 F HA 0.773 5.302 4.527 0.003 0.000 0.341 203 F C 1.013 176.870 175.800 0.094 0.000 1.120 203 F CA -0.554 57.490 58.000 0.073 0.000 1.232 203 F CB 1.051 40.099 39.000 0.078 0.000 1.175 203 F HN -0.035 nan 8.300 nan 0.000 0.569 204 M N 3.064 122.766 119.600 0.170 0.000 2.253 204 M HA 0.364 4.847 4.480 0.004 0.000 0.314 204 M C -1.126 175.220 176.300 0.077 0.000 1.019 204 M CA -0.809 54.556 55.300 0.108 0.000 0.932 204 M CB 2.052 34.685 32.600 0.055 0.000 1.606 204 M HN 0.081 nan 8.290 nan 0.000 0.430 205 V N 3.692 123.649 119.914 0.071 0.000 2.488 205 V HA 0.212 4.334 4.120 0.004 0.000 0.277 205 V C -0.078 176.033 176.094 0.029 0.000 1.046 205 V CA -0.320 62.015 62.300 0.059 0.000 0.986 205 V CB 0.628 32.452 31.823 0.002 0.000 0.989 205 V HN 0.826 nan 8.190 nan 0.000 0.475 206 N N 4.993 123.717 118.700 0.038 0.000 2.408 206 N HA 0.603 5.345 4.740 0.004 0.000 0.280 206 N C -1.094 174.416 175.510 -0.000 0.000 1.002 206 N CA -0.701 52.353 53.050 0.006 0.000 0.907 206 N CB 1.712 40.195 38.487 -0.007 0.000 1.161 206 N HN 0.501 nan 8.380 nan 0.000 0.488 207 L N 1.827 123.023 121.223 -0.045 0.000 2.331 207 L HA 0.479 4.821 4.340 0.004 0.000 0.275 207 L C -0.195 176.589 176.870 -0.144 0.000 1.022 207 L CA -0.570 54.201 54.840 -0.115 0.000 0.812 207 L CB 1.614 43.573 42.059 -0.167 0.000 1.257 207 L HN 0.520 nan 8.230 nan 0.000 0.435 208 Q N 2.278 121.943 119.800 -0.225 0.000 2.334 208 Q HA 0.397 4.739 4.340 0.004 0.000 0.249 208 Q C -1.706 174.156 176.000 -0.229 0.000 0.909 208 Q CA -0.463 55.246 55.803 -0.156 0.000 0.823 208 Q CB 1.402 30.085 28.738 -0.092 0.000 1.353 208 Q HN 0.401 nan 8.270 nan 0.000 0.433 209 F N 2.500 122.384 119.950 -0.109 0.000 2.418 209 F HA 0.359 4.888 4.527 0.004 0.000 0.341 209 F C 0.814 176.590 175.800 -0.039 0.000 1.120 209 F CA 0.435 58.392 58.000 -0.072 0.000 1.232 209 F CB 0.907 39.828 39.000 -0.131 0.000 1.175 209 F HN 0.534 nan 8.300 nan 0.000 0.569 210 E N 0.782 121.095 120.200 0.188 0.000 2.430 210 E HA 0.363 4.715 4.350 0.004 0.000 0.279 210 E C -1.297 175.413 176.600 0.183 0.000 1.003 210 E CA -1.022 55.455 56.400 0.128 0.000 0.801 210 E CB 2.299 32.030 29.700 0.052 0.000 1.313 210 E HN 0.521 nan 8.360 nan 0.000 0.459 211 D N -0.418 120.091 120.400 0.183 0.000 3.635 211 D HA -0.199 4.444 4.640 0.004 0.000 0.258 211 D C -0.383 176.111 176.300 0.323 0.000 1.899 211 D CA 0.939 55.093 54.000 0.257 0.000 1.163 211 D CB -0.387 40.636 40.800 0.373 0.000 0.848 211 D HN 0.547 nan 8.370 nan 0.000 1.044 212 I N 0.557 121.375 120.570 0.413 0.000 2.775 212 I HA 0.058 4.231 4.170 0.004 0.000 0.290 212 I C 0.511 176.926 176.117 0.497 0.000 1.203 212 I CA 0.508 62.035 61.300 0.378 0.000 1.433 212 I CB 0.014 38.170 38.000 0.260 0.000 1.354 212 I HN 0.212 nan 8.210 nan 0.000 0.579 213 F N 6.493 126.581 119.950 0.230 0.000 2.499 213 F HA 0.394 4.923 4.527 0.004 0.000 0.333 213 F C -0.786 175.128 175.800 0.190 0.000 1.138 213 F CA -0.581 57.542 58.000 0.205 0.000 0.945 213 F CB 0.994 40.033 39.000 0.066 0.000 1.181 213 F HN 0.368 nan 8.300 nan 0.000 0.435 214 D N 7.367 127.714 120.400 -0.088 0.000 2.337 214 D HA 0.314 4.957 4.640 0.004 0.000 0.238 214 D C -1.414 174.949 176.300 0.106 0.000 1.331 214 D CA 0.010 54.047 54.000 0.063 0.000 0.967 214 D CB 0.582 41.459 40.800 0.128 0.000 1.382 214 D HN 0.424 nan 8.370 nan 0.000 0.549 215 I N 1.803 122.407 120.570 0.057 0.000 2.436 215 I HA 0.268 4.440 4.170 0.004 0.000 0.289 215 I C 0.610 176.907 176.117 0.300 0.000 1.010 215 I CA -1.031 60.419 61.300 0.250 0.000 1.098 215 I CB 2.010 40.077 38.000 0.111 0.000 1.266 215 I HN 0.242 nan 8.210 nan 0.000 0.434 216 E N 5.595 126.018 120.200 0.371 0.000 2.608 216 E HA -0.085 4.267 4.350 0.004 0.000 0.259 216 E C -1.028 175.797 176.600 0.374 0.000 0.951 216 E CA 0.500 57.091 56.400 0.318 0.000 0.945 216 E CB 0.610 30.485 29.700 0.292 0.000 0.916 216 E HN 0.618 nan 8.360 nan 0.000 0.477 217 D N 2.783 123.390 120.400 0.346 0.000 2.758 217 D HA 0.265 4.908 4.640 0.004 0.000 0.279 217 D C -1.011 175.517 176.300 0.380 0.000 1.111 217 D CA -0.535 53.665 54.000 0.332 0.000 1.109 217 D CB 0.925 41.867 40.800 0.237 0.000 1.428 217 D HN 0.457 nan 8.370 nan 0.000 0.586 218 H N -0.708 118.451 119.070 0.149 0.000 2.771 218 H HA 0.295 4.853 4.556 0.004 0.000 0.361 218 H C -2.011 173.360 175.328 0.072 0.000 1.108 218 H CA -1.679 54.440 56.048 0.119 0.000 1.201 218 H CB 2.665 32.413 29.762 -0.023 0.000 1.681 218 H HN 0.161 nan 8.280 nan 0.000 0.534 219 P HA -0.058 nan 4.420 nan 0.000 0.223 219 P C 0.450 177.790 177.300 0.067 0.000 1.151 219 P CA 0.995 64.061 63.100 -0.057 0.000 0.787 219 P CB 0.773 32.393 31.700 -0.133 0.000 0.788 220 E N -0.802 119.553 120.200 0.260 0.000 2.332 220 E HA 0.127 4.480 4.350 0.004 0.000 0.202 220 E C 0.552 177.256 176.600 0.173 0.000 0.877 220 E CA 0.271 56.807 56.400 0.227 0.000 0.979 220 E CB 0.368 30.214 29.700 0.244 0.000 0.969 220 E HN 0.067 nan 8.360 nan 0.000 0.495 221 V N 5.105 125.148 119.914 0.215 0.000 2.435 221 V HA 0.243 4.366 4.120 0.004 0.000 0.290 221 V C -2.374 173.700 176.094 -0.033 0.000 1.030 221 V CA -1.998 60.270 62.300 -0.053 0.000 0.881 221 V CB 1.594 33.220 31.823 -0.330 0.000 0.983 221 V HN 0.006 nan 8.190 nan 0.000 0.445 222 P HA 0.096 nan 4.420 nan 0.000 0.264 222 P C 0.093 177.345 177.300 -0.080 0.000 1.229 222 P CA -0.030 63.041 63.100 -0.049 0.000 0.780 222 P CB -0.067 31.589 31.700 -0.074 0.000 0.808 223 c N 4.983 123.574 118.600 -0.016 0.000 3.349 223 c HA -0.117 4.455 4.570 0.004 0.000 0.275 223 c C -0.168 173.892 174.090 -0.051 0.000 1.322 223 c CA -0.092 56.255 56.329 0.030 0.000 2.261 223 c CB -2.560 39.994 42.510 0.074 0.000 1.446 223 c HN 0.555 nan 8.230 nan 0.000 0.533 224 P HA -0.027 nan 4.420 nan 0.000 0.240 224 P C 0.790 177.976 177.300 -0.191 0.000 1.190 224 P CA 1.503 64.392 63.100 -0.352 0.000 0.781 224 P CB 0.198 31.487 31.700 -0.684 0.000 0.931 225 Y N -0.082 120.344 120.300 0.209 0.000 2.687 225 Y HA 0.275 4.827 4.550 0.004 0.000 0.246 225 Y C 1.001 177.064 175.900 0.270 0.000 1.061 225 Y CA 0.020 58.250 58.100 0.216 0.000 1.400 225 Y CB -0.845 37.723 38.460 0.180 0.000 1.325 225 Y HN -0.195 nan 8.280 nan 0.000 0.498 226 D N -0.839 119.823 120.400 0.436 0.000 2.350 226 D HA 0.454 5.097 4.640 0.004 0.000 0.238 226 D C -1.224 175.271 176.300 0.325 0.000 0.989 226 D CA -0.222 53.916 54.000 0.230 0.000 0.921 226 D CB 2.175 43.122 40.800 0.244 0.000 1.297 226 D HN 0.215 nan 8.370 nan 0.000 0.490 227 Y N -2.411 118.026 120.300 0.228 0.000 2.687 227 Y HA 0.495 5.048 4.550 0.005 0.000 0.338 227 Y C -1.840 174.252 175.900 0.319 0.000 1.189 227 Y CA -1.207 57.034 58.100 0.234 0.000 1.097 227 Y CB 0.519 39.043 38.460 0.108 0.000 1.342 227 Y HN 0.218 nan 8.280 nan 0.000 0.461 228 I N 2.718 123.575 120.570 0.478 0.000 2.377 228 I HA 0.475 4.647 4.170 0.004 0.000 0.293 228 I C -0.676 175.648 176.117 0.345 0.000 0.987 228 I CA -0.884 60.637 61.300 0.368 0.000 1.185 228 I CB 1.893 39.974 38.000 0.134 0.000 1.341 228 I HN 0.555 nan 8.210 nan 0.000 0.455 229 K N 6.629 127.209 120.400 0.301 0.000 2.259 229 K HA 0.691 5.013 4.320 0.004 0.000 0.252 229 K C -1.114 175.587 176.600 0.167 0.000 0.936 229 K CA -0.603 55.778 56.287 0.156 0.000 0.810 229 K CB 2.646 35.220 32.500 0.124 0.000 1.143 229 K HN 0.458 nan 8.250 nan 0.000 0.427 230 I N 2.657 123.314 120.570 0.145 0.000 2.411 230 I HA 0.233 4.405 4.170 0.004 0.000 0.284 230 I C -0.563 175.601 176.117 0.078 0.000 1.012 230 I CA -0.730 60.650 61.300 0.133 0.000 1.119 230 I CB 1.658 39.766 38.000 0.181 0.000 1.261 230 I HN 0.395 nan 8.210 nan 0.000 0.448 231 K N 6.578 127.011 120.400 0.056 0.000 2.248 231 K HA 0.580 4.903 4.320 0.004 0.000 0.281 231 K C -1.258 175.349 176.600 0.011 0.000 1.054 231 K CA -0.414 55.889 56.287 0.028 0.000 0.903 231 K CB 1.687 34.201 32.500 0.024 0.000 1.077 231 K HN 0.441 nan 8.250 nan 0.000 0.474 232 V N 4.876 124.791 119.914 0.001 0.000 2.525 232 V HA 0.688 4.811 4.120 0.004 0.000 0.299 232 V C 0.154 176.232 176.094 -0.025 0.000 1.034 232 V CA 0.725 63.013 62.300 -0.020 0.000 0.863 232 V CB 0.576 32.389 31.823 -0.016 0.000 0.999 232 V HN 1.137 nan 8.190 nan 0.000 0.423 233 G N 7.707 116.481 108.800 -0.043 0.000 2.564 233 G HA2 -0.182 3.780 3.960 0.004 0.000 0.273 233 G HA3 -0.182 3.780 3.960 0.004 0.000 0.273 233 G C -1.723 173.164 174.900 -0.021 0.000 1.242 233 G CA 0.174 45.253 45.100 -0.035 0.000 0.951 233 G HN 1.007 nan 8.290 nan 0.000 0.564 234 P HA 0.289 nan 4.420 nan 0.000 0.244 234 P C -0.209 177.084 177.300 -0.013 0.000 1.632 234 P CA 0.590 63.683 63.100 -0.012 0.000 0.944 234 P CB 0.137 31.831 31.700 -0.010 0.000 1.569 235 K N 0.181 120.574 120.400 -0.012 0.000 2.501 235 K HA 0.418 4.740 4.320 0.004 0.000 0.252 235 K C -1.459 175.135 176.600 -0.010 0.000 0.934 235 K CA -0.781 55.499 56.287 -0.013 0.000 0.797 235 K CB 2.697 35.191 32.500 -0.009 0.000 1.270 235 K HN -0.290 nan 8.250 nan 0.000 0.431 236 V N 5.427 125.328 119.914 -0.021 0.000 2.398 236 V HA 0.391 4.514 4.120 0.004 0.000 0.286 236 V C -0.092 175.976 176.094 -0.043 0.000 1.026 236 V CA -0.854 61.431 62.300 -0.025 0.000 0.868 236 V CB 1.230 33.028 31.823 -0.042 0.000 0.982 236 V HN 0.651 nan 8.190 nan 0.000 0.443 237 L N 4.695 125.910 121.223 -0.013 0.000 2.325 237 L HA 0.920 5.263 4.340 0.004 0.000 0.279 237 L C 0.882 177.583 176.870 -0.282 0.000 1.054 237 L CA 0.311 55.137 54.840 -0.023 0.000 0.804 237 L CB 1.302 43.476 42.059 0.192 0.000 1.200 237 L HN 0.957 nan 8.230 nan 0.000 0.436 238 G N 2.760 111.118 108.800 -0.737 0.000 2.396 238 G HA2 -0.079 3.884 3.960 0.004 0.000 0.254 238 G HA3 -0.079 3.884 3.960 0.004 0.000 0.254 238 G C -2.971 171.540 174.900 -0.647 0.000 1.248 238 G CA -0.899 43.390 45.100 -1.351 0.000 1.033 238 G HN 0.513 nan 8.290 nan 0.000 0.502 239 P HA 0.625 nan 4.420 nan 0.000 0.274 239 P C -1.015 175.989 177.300 -0.494 0.000 1.231 239 P CA -0.069 62.745 63.100 -0.476 0.000 0.790 239 P CB 0.430 31.888 31.700 -0.403 0.000 0.951 240 F N 1.056 121.060 119.950 0.091 0.000 2.495 240 F HA 0.494 5.023 4.527 0.004 0.000 0.327 240 F C 0.914 176.830 175.800 0.194 0.000 1.103 240 F CA -0.242 57.809 58.000 0.085 0.000 0.949 240 F CB 1.496 40.496 39.000 0.001 0.000 1.142 240 F HN 0.535 nan 8.300 nan 0.000 0.457 241 c N 0.413 119.254 118.600 0.402 0.000 3.316 241 c HA 1.015 5.588 4.570 0.004 0.000 0.360 241 c C 0.162 174.491 174.090 0.398 0.000 1.560 241 c CA -0.457 56.096 56.329 0.375 0.000 1.229 241 c CB 1.214 43.910 42.510 0.311 0.000 1.823 241 c HN 1.520 nan 8.230 nan 0.000 0.440 242 G N 0.479 109.482 108.800 0.338 0.000 2.548 242 G HA2 -0.025 3.938 3.960 0.004 0.000 0.208 242 G HA3 -0.025 3.938 3.960 0.004 0.000 0.208 242 G C -0.307 174.811 174.900 0.363 0.000 1.308 242 G CA 0.360 45.640 45.100 0.299 0.000 0.924 242 G HN 1.040 nan 8.290 nan 0.000 0.540 243 E N -0.068 120.305 120.200 0.287 0.000 2.476 243 E HA 0.226 4.579 4.350 0.004 0.000 0.199 243 E C 0.645 177.409 176.600 0.273 0.000 1.021 243 E CA 0.392 56.962 56.400 0.284 0.000 0.907 243 E CB 0.562 30.361 29.700 0.166 0.000 0.974 243 E HN 0.356 nan 8.360 nan 0.000 0.489 244 K N 1.295 121.790 120.400 0.158 0.000 2.413 244 K HA 0.452 4.774 4.320 0.004 0.000 0.257 244 K C -0.906 175.367 176.600 -0.545 0.000 0.946 244 K CA -0.478 55.752 56.287 -0.095 0.000 0.823 244 K CB 1.339 33.799 32.500 -0.068 0.000 1.109 244 K HN -0.013 nan 8.250 nan 0.000 0.427 245 A N 5.275 127.533 122.820 -0.937 0.000 2.425 245 A HA 0.396 4.718 4.320 0.004 0.000 0.242 245 A C -2.068 174.933 177.584 -0.971 0.000 1.077 245 A CA -0.998 50.014 52.037 -1.708 0.000 0.781 245 A CB -0.489 17.766 19.000 -1.242 0.000 1.020 245 A HN 0.689 nan 8.150 nan 0.000 0.494 246 P HA 0.116 nan 4.420 nan 0.000 0.270 246 P C -0.313 176.740 177.300 -0.412 0.000 1.223 246 P CA -0.208 62.462 63.100 -0.717 0.000 0.785 246 P CB 0.412 31.396 31.700 -1.194 0.000 0.923 247 E N 1.373 121.425 120.200 -0.247 0.000 2.408 247 E HA 0.139 4.492 4.350 0.004 0.000 0.259 247 E C -1.907 174.640 176.600 -0.088 0.000 1.110 247 E CA -1.421 54.899 56.400 -0.133 0.000 0.929 247 E CB -1.047 28.600 29.700 -0.089 0.000 0.971 247 E HN 0.356 nan 8.360 nan 0.000 0.438 248 P HA 0.020 nan 4.420 nan 0.000 0.265 248 P C -0.423 176.855 177.300 -0.036 0.000 1.187 248 P CA 0.642 63.721 63.100 -0.034 0.000 0.766 248 P CB 0.303 31.983 31.700 -0.033 0.000 0.820 249 I N 1.682 122.231 120.570 -0.035 0.000 2.355 249 I HA 0.146 4.318 4.170 0.004 0.000 0.288 249 I C -0.032 176.073 176.117 -0.019 0.000 0.999 249 I CA -0.231 61.056 61.300 -0.022 0.000 1.163 249 I CB 1.299 39.292 38.000 -0.011 0.000 1.316 249 I HN 0.145 nan 8.210 nan 0.000 0.454 250 S N 4.389 120.083 115.700 -0.011 0.000 2.404 250 S HA 0.278 4.751 4.470 0.004 0.000 0.309 250 S C 0.358 174.957 174.600 -0.002 0.000 1.076 250 S CA -0.707 57.488 58.200 -0.008 0.000 1.095 250 S CB 0.601 63.796 63.200 -0.009 0.000 0.972 250 S HN 0.750 nan 8.310 nan 0.000 0.484 251 T N 1.347 115.900 114.554 -0.002 0.000 2.847 251 T HA 0.328 4.680 4.350 0.004 0.000 0.279 251 T C 0.287 174.989 174.700 0.005 0.000 0.984 251 T CA -0.724 61.376 62.100 -0.002 0.000 0.988 251 T CB 0.703 69.564 68.868 -0.011 0.000 1.040 251 T HN 0.343 nan 8.240 nan 0.000 0.528 252 Q N 0.550 120.352 119.800 0.004 0.000 2.206 252 Q HA 0.360 4.702 4.340 0.004 0.000 0.265 252 Q C -0.181 175.829 176.000 0.016 0.000 0.866 252 Q CA -0.158 55.654 55.803 0.015 0.000 1.073 252 Q CB 0.645 29.391 28.738 0.013 0.000 1.165 252 Q HN 0.638 nan 8.270 nan 0.000 0.465 253 S N -0.178 115.521 115.700 -0.001 0.000 2.526 253 S HA 0.336 4.809 4.470 0.004 0.000 0.293 253 S C 0.373 174.960 174.600 -0.021 0.000 1.092 253 S CA -0.533 57.630 58.200 -0.062 0.000 0.980 253 S CB 0.627 63.757 63.200 -0.116 0.000 1.048 253 S HN 0.521 nan 8.310 nan 0.000 0.483 254 H N 1.079 120.177 119.070 0.046 0.000 2.548 254 H HA 0.421 4.979 4.556 0.004 0.000 0.265 254 H C 0.376 175.716 175.328 0.021 0.000 0.969 254 H CA 0.392 56.475 56.048 0.059 0.000 1.155 254 H CB -0.065 29.732 29.762 0.060 0.000 1.394 254 H HN 0.344 nan 8.280 nan 0.000 0.570 255 S N -0.118 115.428 115.700 -0.257 0.000 2.547 255 S HA 0.682 5.155 4.470 0.004 0.000 0.281 255 S C -1.130 173.401 174.600 -0.116 0.000 1.118 255 S CA -0.776 57.342 58.200 -0.137 0.000 0.947 255 S CB 2.366 65.478 63.200 -0.147 0.000 1.053 255 S HN 0.091 nan 8.310 nan 0.000 0.482 256 V N 2.714 122.585 119.914 -0.072 0.000 2.888 256 V HA 0.622 4.744 4.120 0.004 0.000 0.309 256 V C -1.206 174.882 176.094 -0.010 0.000 1.114 256 V CA -0.735 61.533 62.300 -0.053 0.000 0.940 256 V CB 1.837 33.610 31.823 -0.082 0.000 1.021 256 V HN 0.971 nan 8.190 nan 0.000 0.426 257 L N 5.418 126.653 121.223 0.020 0.000 2.322 257 L HA 0.739 5.081 4.340 0.004 0.000 0.281 257 L C -0.908 176.021 176.870 0.097 0.000 1.014 257 L CA 0.125 55.005 54.840 0.068 0.000 0.815 257 L CB 1.369 43.467 42.059 0.064 0.000 1.247 257 L HN 0.582 nan 8.230 nan 0.000 0.421 258 I N 6.065 126.734 120.570 0.164 0.000 2.355 258 I HA 0.382 4.554 4.170 0.004 0.000 0.288 258 I C -0.728 175.581 176.117 0.321 0.000 0.999 258 I CA -0.375 61.053 61.300 0.212 0.000 1.163 258 I CB 1.674 39.785 38.000 0.185 0.000 1.316 258 I HN 0.529 nan 8.210 nan 0.000 0.454 259 L N 6.947 128.332 121.223 0.269 0.000 2.296 259 L HA 0.562 4.904 4.340 0.004 0.000 0.286 259 L C -1.463 175.635 176.870 0.381 0.000 1.023 259 L CA -0.513 54.496 54.840 0.283 0.000 0.812 259 L CB 1.196 43.381 42.059 0.210 0.000 1.223 259 L HN 0.480 nan 8.230 nan 0.000 0.421 260 F N 5.588 125.674 119.950 0.227 0.000 2.427 260 F HA 0.393 4.923 4.527 0.004 0.000 0.348 260 F C -0.801 175.009 175.800 0.018 0.000 1.125 260 F CA -0.533 57.575 58.000 0.181 0.000 0.989 260 F CB 0.631 39.920 39.000 0.481 0.000 1.165 260 F HN 0.508 nan 8.300 nan 0.000 0.442 261 H N 4.588 123.208 119.070 -0.750 0.000 2.459 261 H HA 0.561 5.120 4.556 0.004 0.000 0.332 261 H C -1.227 173.494 175.328 -1.011 0.000 1.094 261 H CA -0.187 55.339 56.048 -0.870 0.000 1.224 261 H CB 1.743 30.850 29.762 -1.090 0.000 1.449 261 H HN 0.663 nan 8.280 nan 0.000 0.484 262 S N 3.844 118.849 115.700 -1.159 0.000 2.521 262 S HA 0.274 4.746 4.470 0.004 0.000 0.295 262 S C -0.421 173.835 174.600 -0.573 0.000 1.098 262 S CA -1.034 56.758 58.200 -0.679 0.000 0.999 262 S CB 2.267 65.237 63.200 -0.384 0.000 1.034 262 S HN 0.727 nan 8.310 nan 0.000 0.483 263 D N 1.105 121.383 120.400 -0.204 0.000 2.469 263 D HA 0.152 4.794 4.640 0.004 0.000 0.278 263 D C 0.725 176.976 176.300 -0.083 0.000 1.231 263 D CA -0.614 53.334 54.000 -0.087 0.000 1.075 263 D CB -0.041 40.833 40.800 0.124 0.000 1.121 263 D HN 0.530 nan 8.370 nan 0.000 0.571 264 N N -1.435 117.243 118.700 -0.037 0.000 2.421 264 N HA 0.022 4.765 4.740 0.004 0.000 0.201 264 N C -0.682 174.803 175.510 -0.040 0.000 1.198 264 N CA -0.387 52.637 53.050 -0.043 0.000 0.838 264 N CB -0.121 38.369 38.487 0.006 0.000 1.011 264 N HN 0.261 nan 8.380 nan 0.000 0.463 265 S N -1.542 114.128 115.700 -0.050 0.000 2.541 265 S HA 0.716 5.188 4.470 0.004 0.000 0.271 265 S C -0.595 173.955 174.600 -0.085 0.000 1.133 265 S CA 0.133 58.289 58.200 -0.073 0.000 0.876 265 S CB 1.067 64.208 63.200 -0.097 0.000 1.105 265 S HN 0.873 nan 8.310 nan 0.000 0.470 266 G N 2.650 111.393 108.800 -0.096 0.000 2.515 266 G HA2 0.095 4.057 3.960 0.004 0.000 0.686 266 G HA3 0.095 4.057 3.960 0.004 0.000 0.686 266 G C -0.917 173.892 174.900 -0.152 0.000 1.274 266 G CA -0.373 44.661 45.100 -0.110 0.000 0.874 266 G HN 0.604 nan 8.290 nan 0.000 0.631 267 E N 0.443 120.543 120.200 -0.166 0.000 2.887 267 E HA 0.093 4.445 4.350 0.004 0.000 0.206 267 E C 0.562 177.011 176.600 -0.252 0.000 0.983 267 E CA -0.517 55.763 56.400 -0.200 0.000 1.141 267 E CB 0.049 29.675 29.700 -0.124 0.000 1.061 267 E HN 0.541 nan 8.360 nan 0.000 0.468 268 N N 1.213 119.712 118.700 -0.336 0.000 2.441 268 N HA 0.050 4.792 4.740 0.004 0.000 0.251 268 N C 1.070 176.421 175.510 -0.265 0.000 1.242 268 N CA 0.287 53.200 53.050 -0.229 0.000 0.898 268 N CB 1.101 39.577 38.487 -0.018 0.000 1.100 268 N HN 0.103 nan 8.380 nan 0.000 0.443 269 R N 1.234 121.732 120.500 -0.003 0.000 2.240 269 R HA 0.071 4.414 4.340 0.004 0.000 0.203 269 R C 1.305 177.776 176.300 0.285 0.000 1.011 269 R CA 0.489 56.616 56.100 0.046 0.000 1.007 269 R CB -0.034 30.253 30.300 -0.022 0.000 0.911 269 R HN 0.866 nan 8.270 nan 0.000 0.468 270 G N 1.047 110.124 108.800 0.462 0.000 2.475 270 G HA2 -0.203 3.759 3.960 0.004 0.000 0.223 270 G HA3 -0.203 3.759 3.960 0.004 0.000 0.223 270 G C -1.271 173.750 174.900 0.202 0.000 1.201 270 G CA -0.226 45.104 45.100 0.383 0.000 0.962 270 G HN 0.297 nan 8.290 nan 0.000 0.586 271 W N -0.571 120.682 121.300 -0.077 0.000 3.059 271 W HA 0.798 5.462 4.660 0.007 0.000 0.329 271 W C -0.862 175.182 176.519 -0.793 0.000 1.246 271 W CA -0.787 56.379 57.345 -0.298 0.000 1.190 271 W CB 1.245 30.527 29.460 -0.297 0.000 1.423 271 W HN 1.100 nan 8.180 nan 0.000 0.571 272 R N 2.039 122.381 120.500 -0.263 0.000 2.651 272 R HA 0.663 5.005 4.340 0.004 0.000 0.278 272 R C -1.865 174.427 176.300 -0.013 0.000 1.010 272 R CA -0.564 55.259 56.100 -0.462 0.000 0.896 272 R CB 2.229 32.032 30.300 -0.829 0.000 1.211 272 R HN 0.622 nan 8.270 nan 0.000 0.456 273 L N 0.390 121.522 121.223 -0.152 0.000 2.376 273 L HA 0.757 5.099 4.340 0.004 0.000 0.258 273 L C -0.969 175.749 176.870 -0.254 0.000 1.013 273 L CA -0.602 54.028 54.840 -0.350 0.000 0.822 273 L CB 2.297 43.865 42.059 -0.818 0.000 1.388 273 L HN 0.675 nan 8.230 nan 0.000 0.413 274 S N 0.296 115.857 115.700 -0.231 0.000 2.532 274 S HA 0.860 5.332 4.470 0.004 0.000 0.301 274 S C -0.929 173.586 174.600 -0.143 0.000 1.083 274 S CA -0.546 57.535 58.200 -0.198 0.000 1.025 274 S CB 1.315 64.412 63.200 -0.172 0.000 1.056 274 S HN 1.054 nan 8.310 nan 0.000 0.494 275 Y N -0.174 120.025 120.300 -0.168 0.000 2.524 275 Y HA 0.870 5.423 4.550 0.005 0.000 0.344 275 Y C -0.567 175.290 175.900 -0.072 0.000 1.012 275 Y CA -1.252 56.768 58.100 -0.134 0.000 1.068 275 Y CB 1.437 39.811 38.460 -0.142 0.000 1.249 275 Y HN 0.814 nan 8.280 nan 0.000 0.468 276 R N 1.713 122.274 120.500 0.102 0.000 2.668 276 R HA 0.757 5.100 4.340 0.004 0.000 0.272 276 R C -1.304 175.055 176.300 0.098 0.000 1.019 276 R CA -1.194 54.928 56.100 0.035 0.000 0.894 276 R CB 2.347 32.620 30.300 -0.045 0.000 1.228 276 R HN 1.000 nan 8.270 nan 0.000 0.460 277 A N 1.840 124.697 122.820 0.062 0.000 2.450 277 A HA 0.556 4.879 4.320 0.004 0.000 0.255 277 A C 0.575 178.089 177.584 -0.117 0.000 1.096 277 A CA -0.033 51.980 52.037 -0.040 0.000 0.778 277 A CB 0.343 19.193 19.000 -0.249 0.000 1.031 277 A HN 0.842 nan 8.150 nan 0.000 0.494 278 A N 0.000 122.767 122.820 -0.089 0.000 2.254 278 A HA 0.000 4.322 4.320 0.004 0.000 0.244 278 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 278 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486