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_A DATA FIRST_RESID 7 DATA SEQUENCE NMFGQIQSPG YPDSYPSDSE VTWNITVPDG FRIKLYFMHF NLESSYLcEY DATA SEQUENCE DYVKVETEDQ VLATFcGRET TDTEQTPGQE 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 0.000 175.475 175.510 -0.058 0.000 1.280 7 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 7 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 8 M N 0.464 120.046 119.600 -0.028 0.000 2.561 8 M HA 0.273 4.760 4.480 0.012 0.000 0.238 8 M C -0.244 176.161 176.300 0.176 0.000 1.131 8 M CA 0.580 55.908 55.300 0.047 0.000 1.046 8 M CB -1.043 31.608 32.600 0.086 0.000 1.532 8 M HN 0.421 nan 8.290 nan 0.000 0.497 9 F N -2.501 117.373 119.950 -0.127 0.000 2.773 9 F HA 0.744 5.278 4.527 0.012 0.000 0.314 9 F C -0.647 174.731 175.800 -0.704 0.000 1.160 9 F CA -1.011 56.766 58.000 -0.371 0.000 0.920 9 F CB 0.688 39.544 39.000 -0.240 0.000 1.323 9 F HN -0.102 nan 8.300 nan 0.000 0.457 10 G N 0.580 108.699 108.800 -1.135 0.000 2.368 10 G HA2 0.499 4.466 3.960 0.012 0.000 0.293 10 G HA3 0.499 4.466 3.960 0.012 0.000 0.293 10 G C -2.716 171.732 174.900 -0.753 0.000 1.467 10 G CA -1.037 43.449 45.100 -1.024 0.000 0.804 10 G HN 0.821 nan 8.290 nan 0.000 0.535 11 Q N -0.679 118.860 119.800 -0.435 0.000 2.377 11 Q HA 0.752 5.099 4.340 0.012 0.000 0.271 11 Q C -0.944 174.787 176.000 -0.447 0.000 1.077 11 Q CA -0.752 54.741 55.803 -0.518 0.000 0.820 11 Q CB 3.090 31.543 28.738 -0.474 0.000 1.347 11 Q HN 0.488 nan 8.270 nan 0.000 0.444 12 I N 1.430 121.653 120.570 -0.578 0.000 2.619 12 I HA 0.311 4.488 4.170 0.012 0.000 0.292 12 I C -0.881 174.773 176.117 -0.772 0.000 1.100 12 I CA -0.608 60.267 61.300 -0.709 0.000 1.043 12 I CB 2.392 39.829 38.000 -0.939 0.000 1.239 12 I HN 0.496 nan 8.210 nan 0.000 0.420 13 Q N 2.850 122.159 119.800 -0.817 0.000 2.433 13 Q HA 0.519 4.866 4.340 0.012 0.000 0.279 13 Q C -0.708 174.696 176.000 -0.993 0.000 1.105 13 Q CA -1.001 54.190 55.803 -1.021 0.000 0.815 13 Q CB 2.497 30.819 28.738 -0.693 0.000 1.403 13 Q HN 0.739 nan 8.270 nan 0.000 0.435 14 S N 0.404 115.327 115.700 -1.294 0.000 2.585 14 S HA 0.331 4.809 4.470 0.012 0.000 0.273 14 S C -2.411 172.024 174.600 -0.275 0.000 1.339 14 S CA -1.155 56.547 58.200 -0.829 0.000 1.028 14 S CB -0.051 62.548 63.200 -1.002 0.000 0.906 14 S HN 0.281 nan 8.310 nan 0.000 0.528 15 P HA 0.228 nan 4.420 nan 0.000 0.261 15 P C 1.141 178.486 177.300 0.074 0.000 1.183 15 P CA 1.392 64.522 63.100 0.050 0.000 0.761 15 P CB 0.042 31.820 31.700 0.131 0.000 0.785 16 G N 2.351 111.190 108.800 0.065 0.000 2.241 16 G HA2 -0.316 3.651 3.960 0.012 0.000 0.244 16 G HA3 -0.316 3.651 3.960 0.012 0.000 0.244 16 G C 0.122 175.045 174.900 0.040 0.000 0.998 16 G CA -0.232 44.902 45.100 0.057 0.000 0.621 16 G HN 0.572 nan 8.290 nan 0.000 0.519 17 Y N 3.644 123.892 120.300 -0.086 0.000 2.904 17 Y HA 0.299 4.857 4.550 0.013 0.000 0.336 17 Y C -0.371 175.470 175.900 -0.099 0.000 1.263 17 Y CA 0.338 58.368 58.100 -0.118 0.000 1.547 17 Y CB 0.874 39.208 38.460 -0.209 0.000 1.272 17 Y HN 0.118 nan 8.280 nan 0.000 0.596 18 P HA 0.043 nan 4.420 nan 0.000 0.257 18 P C -0.683 176.324 177.300 -0.489 0.000 1.281 18 P CA 0.352 62.781 63.100 -1.117 0.000 0.826 18 P CB 0.269 31.384 31.700 -0.975 0.000 1.237 19 D N 0.541 120.795 120.400 -0.244 0.000 2.383 19 D HA 0.076 4.723 4.640 0.012 0.000 0.248 19 D C 0.612 176.866 176.300 -0.078 0.000 1.170 19 D CA 0.093 54.011 54.000 -0.137 0.000 0.977 19 D CB 0.912 41.661 40.800 -0.085 0.000 1.120 19 D HN 0.079 nan 8.370 nan 0.000 0.481 20 S N 0.350 116.003 115.700 -0.079 0.000 2.558 20 S HA 0.029 4.507 4.470 0.012 0.000 0.288 20 S C -0.089 174.491 174.600 -0.032 0.000 1.318 20 S CA -0.500 57.638 58.200 -0.104 0.000 1.056 20 S CB -0.181 62.919 63.200 -0.167 0.000 0.853 20 S HN 0.343 nan 8.310 nan 0.000 0.505 21 Y N 1.128 121.493 120.300 0.109 0.000 2.326 21 Y HA 0.647 5.206 4.550 0.014 0.000 0.333 21 Y C -2.238 173.748 175.900 0.143 0.000 1.240 21 Y CA -3.161 55.021 58.100 0.136 0.000 1.365 21 Y CB -0.686 37.909 38.460 0.225 0.000 1.289 21 Y HN 0.442 nan 8.280 nan 0.000 0.548 22 P HA 0.131 nan 4.420 nan 0.000 0.274 22 P C -0.640 176.821 177.300 0.268 0.000 1.246 22 P CA -0.467 62.760 63.100 0.212 0.000 0.795 22 P CB 1.317 33.103 31.700 0.142 0.000 1.006 23 S N -0.679 115.103 115.700 0.137 0.000 2.645 23 S HA 0.207 4.685 4.470 0.012 0.000 0.266 23 S C 0.247 174.807 174.600 -0.067 0.000 1.258 23 S CA -0.179 58.065 58.200 0.073 0.000 0.990 23 S CB -0.164 63.067 63.200 0.050 0.000 0.967 23 S HN 0.606 nan 8.310 nan 0.000 0.556 24 D N -0.058 120.189 120.400 -0.254 0.000 2.686 24 D HA -0.177 4.471 4.640 0.012 0.000 0.235 24 D C -0.262 175.882 176.300 -0.259 0.000 1.160 24 D CA 1.147 54.864 54.000 -0.472 0.000 0.645 24 D CB -1.471 38.949 40.800 -0.634 0.000 1.039 24 D HN 0.883 nan 8.370 nan 0.000 0.423 25 S N -0.173 115.413 115.700 -0.190 0.000 2.536 25 S HA 0.734 5.212 4.470 0.012 0.000 0.298 25 S C -0.483 173.998 174.600 -0.198 0.000 1.083 25 S CA -0.842 57.292 58.200 -0.111 0.000 0.995 25 S CB 2.614 65.844 63.200 0.051 0.000 1.058 25 S HN 0.294 nan 8.310 nan 0.000 0.488 26 E N 1.709 121.821 120.200 -0.146 0.000 2.294 26 E HA 0.542 4.899 4.350 0.012 0.000 0.272 26 E C -1.933 174.577 176.600 -0.150 0.000 0.896 26 E CA -0.692 55.600 56.400 -0.181 0.000 0.802 26 E CB 1.717 31.312 29.700 -0.174 0.000 1.267 26 E HN 0.612 nan 8.360 nan 0.000 0.406 27 V N 3.031 122.842 119.914 -0.171 0.000 2.588 27 V HA 0.507 4.635 4.120 0.012 0.000 0.304 27 V C -0.271 175.501 176.094 -0.536 0.000 1.042 27 V CA -0.683 61.373 62.300 -0.406 0.000 0.877 27 V CB 2.074 33.556 31.823 -0.568 0.000 0.996 27 V HN 0.694 nan 8.190 nan 0.000 0.425 28 T N 4.207 118.441 114.554 -0.533 0.000 2.807 28 T HA 0.492 4.850 4.350 0.012 0.000 0.279 28 T C -1.016 173.420 174.700 -0.439 0.000 0.993 28 T CA -0.287 61.615 62.100 -0.331 0.000 0.970 28 T CB 0.953 69.751 68.868 -0.116 0.000 0.950 28 T HN 0.585 nan 8.240 nan 0.000 0.441 29 W N 2.911 124.226 121.300 0.026 0.000 2.417 29 W HA 0.385 5.052 4.660 0.011 0.000 0.315 29 W C -0.318 176.153 176.519 -0.081 0.000 1.045 29 W CA -0.903 56.429 57.345 -0.022 0.000 1.221 29 W CB 1.037 30.476 29.460 -0.035 0.000 1.309 29 W HN 0.463 nan 8.180 nan 0.000 0.453 30 N N 3.612 122.384 118.700 0.120 0.000 2.422 30 N HA 0.435 5.182 4.740 0.012 0.000 0.266 30 N C -0.659 174.825 175.510 -0.043 0.000 1.007 30 N CA -0.302 52.774 53.050 0.042 0.000 0.941 30 N CB 1.541 40.159 38.487 0.218 0.000 1.115 30 N HN 0.236 nan 8.380 nan 0.000 0.492 31 I N 1.515 121.929 120.570 -0.260 0.000 2.355 31 I HA 0.263 4.440 4.170 0.012 0.000 0.288 31 I C -0.104 175.930 176.117 -0.139 0.000 0.999 31 I CA -0.390 60.735 61.300 -0.291 0.000 1.163 31 I CB 1.407 39.050 38.000 -0.596 0.000 1.316 31 I HN 0.169 nan 8.210 nan 0.000 0.454 32 T N 5.993 120.562 114.554 0.025 0.000 2.807 32 T HA 0.571 4.929 4.350 0.012 0.000 0.279 32 T C -0.133 174.611 174.700 0.073 0.000 0.993 32 T CA -0.575 61.606 62.100 0.134 0.000 0.970 32 T CB 1.920 70.906 68.868 0.197 0.000 0.950 32 T HN 0.393 nan 8.240 nan 0.000 0.441 33 V N 1.460 121.429 119.914 0.091 0.000 3.019 33 V HA 0.819 4.946 4.120 0.012 0.000 0.317 33 V C -2.798 173.370 176.094 0.123 0.000 1.094 33 V CA -3.063 59.275 62.300 0.064 0.000 1.000 33 V CB 0.931 32.786 31.823 0.053 0.000 1.060 33 V HN 0.530 nan 8.190 nan 0.000 0.443 34 P HA 0.203 nan 4.420 nan 0.000 0.271 34 P C -0.846 176.667 177.300 0.354 0.000 1.233 34 P CA -0.087 63.148 63.100 0.225 0.000 0.789 34 P CB 0.181 32.027 31.700 0.243 0.000 0.951 35 D N 0.021 120.572 120.400 0.252 0.000 2.443 35 D HA 0.286 4.933 4.640 0.012 0.000 0.239 35 D C 1.541 177.929 176.300 0.146 0.000 1.136 35 D CA 1.530 55.639 54.000 0.181 0.000 0.879 35 D CB -0.048 40.823 40.800 0.118 0.000 1.195 35 D HN 0.679 nan 8.370 nan 0.000 0.443 36 G N 0.627 109.443 108.800 0.025 0.000 2.175 36 G HA2 -0.241 3.727 3.960 0.012 0.000 0.244 36 G HA3 -0.241 3.727 3.960 0.012 0.000 0.244 36 G C -0.024 174.626 174.900 -0.416 0.000 0.982 36 G CA -0.266 44.711 45.100 -0.205 0.000 0.641 36 G HN 0.371 nan 8.290 nan 0.000 0.527 37 F N -0.127 119.854 119.950 0.052 0.000 2.561 37 F HA 0.838 5.372 4.527 0.012 0.000 0.321 37 F C 0.789 176.623 175.800 0.057 0.000 1.065 37 F CA -0.973 57.061 58.000 0.058 0.000 0.934 37 F CB 1.553 40.598 39.000 0.074 0.000 1.215 37 F HN -0.017 nan 8.300 nan 0.000 0.471 38 R N 0.980 121.634 120.500 0.256 0.000 2.943 38 R HA 0.691 5.038 4.340 0.012 0.000 0.246 38 R C -1.336 175.065 176.300 0.168 0.000 1.201 38 R CA -1.098 55.103 56.100 0.168 0.000 1.056 38 R CB 1.839 32.205 30.300 0.110 0.000 1.243 38 R HN 0.415 nan 8.270 nan 0.000 0.498 39 I N 1.421 122.059 120.570 0.113 0.000 2.404 39 I HA 0.338 4.516 4.170 0.012 0.000 0.293 39 I C -0.319 175.862 176.117 0.106 0.000 0.992 39 I CA -0.609 60.751 61.300 0.100 0.000 1.149 39 I CB 1.530 39.538 38.000 0.014 0.000 1.315 39 I HN 0.427 nan 8.210 nan 0.000 0.446 40 K N 5.878 126.366 120.400 0.146 0.000 2.235 40 K HA 0.620 4.948 4.320 0.012 0.000 0.266 40 K C -1.597 175.106 176.600 0.172 0.000 0.980 40 K CA -0.610 55.775 56.287 0.163 0.000 0.849 40 K CB 1.805 34.418 32.500 0.188 0.000 1.098 40 K HN 0.471 nan 8.250 nan 0.000 0.445 41 L N 5.766 127.075 121.223 0.144 0.000 2.385 41 L HA 0.554 4.901 4.340 0.012 0.000 0.273 41 L C -1.711 175.211 176.870 0.086 0.000 0.990 41 L CA -0.424 54.432 54.840 0.027 0.000 0.821 41 L CB 1.266 43.308 42.059 -0.028 0.000 1.279 41 L HN 0.694 nan 8.230 nan 0.000 0.412 42 Y N 1.932 122.151 120.300 -0.136 0.000 2.655 42 Y HA 0.793 5.350 4.550 0.011 0.000 0.336 42 Y C -1.808 173.940 175.900 -0.254 0.000 1.154 42 Y CA -1.771 56.278 58.100 -0.084 0.000 1.055 42 Y CB 1.115 39.584 38.460 0.015 0.000 1.295 42 Y HN 0.385 nan 8.280 nan 0.000 0.465 43 F N 1.856 121.929 119.950 0.206 0.000 2.532 43 F HA 0.490 5.025 4.527 0.014 0.000 0.321 43 F C 0.608 176.553 175.800 0.242 0.000 1.089 43 F CA -0.987 57.118 58.000 0.176 0.000 0.926 43 F CB 2.177 41.234 39.000 0.095 0.000 1.168 43 F HN 0.432 nan 8.300 nan 0.000 0.459 44 M N 0.913 120.767 119.600 0.424 0.000 2.461 44 M HA 0.119 4.607 4.480 0.012 0.000 0.255 44 M C -0.169 176.367 176.300 0.393 0.000 1.137 44 M CA 0.784 56.290 55.300 0.343 0.000 1.086 44 M CB -0.301 32.469 32.600 0.283 0.000 1.356 44 M HN 0.509 nan 8.290 nan 0.000 0.487 45 H N -0.991 118.285 119.070 0.343 0.000 3.029 45 H HA 0.381 4.944 4.556 0.011 0.000 0.358 45 H C -2.150 173.446 175.328 0.447 0.000 1.129 45 H CA -0.522 55.732 56.048 0.344 0.000 1.230 45 H CB 2.290 32.267 29.762 0.358 0.000 1.827 45 H HN 0.061 nan 8.280 nan 0.000 0.530 46 F N 5.277 125.106 119.950 -0.202 0.000 2.787 46 F HA 0.277 4.811 4.527 0.010 0.000 0.340 46 F C -1.436 174.296 175.800 -0.112 0.000 1.232 46 F CA -0.467 57.497 58.000 -0.060 0.000 1.051 46 F CB 1.036 39.931 39.000 -0.175 0.000 1.330 46 F HN 0.542 nan 8.300 nan 0.000 0.522 47 N N 7.408 125.987 118.700 -0.202 0.000 2.675 47 N HA 0.387 5.134 4.740 0.012 0.000 0.254 47 N C -2.127 173.438 175.510 0.092 0.000 1.224 47 N CA -0.142 52.939 53.050 0.052 0.000 0.777 47 N CB 0.993 39.604 38.487 0.206 0.000 1.256 47 N HN 0.505 nan 8.380 nan 0.000 0.531 48 L N 0.881 122.053 121.223 -0.085 0.000 2.283 48 L HA 0.450 4.798 4.340 0.012 0.000 0.259 48 L C 0.447 176.856 176.870 -0.768 0.000 1.027 48 L CA -0.630 54.090 54.840 -0.200 0.000 0.828 48 L CB 1.561 43.546 42.059 -0.122 0.000 1.380 48 L HN 0.349 nan 8.230 nan 0.000 0.425 49 E N 0.187 119.809 120.200 -0.963 0.000 2.392 49 E HA 0.129 4.487 4.350 0.012 0.000 0.264 49 E C -0.807 175.660 176.600 -0.221 0.000 1.024 49 E CA -0.018 55.879 56.400 -0.839 0.000 0.903 49 E CB 0.892 30.435 29.700 -0.262 0.000 0.963 49 E HN 0.459 nan 8.360 nan 0.000 0.432 50 S N 2.116 117.765 115.700 -0.085 0.000 2.554 50 S HA 0.464 4.942 4.470 0.012 0.000 0.278 50 S C -1.000 173.627 174.600 0.046 0.000 1.242 50 S CA -0.179 58.032 58.200 0.018 0.000 1.051 50 S CB 0.775 64.003 63.200 0.046 0.000 0.986 50 S HN 0.560 nan 8.310 nan 0.000 0.502 51 S N 3.621 119.316 115.700 -0.009 0.000 2.565 51 S HA 0.384 4.861 4.470 0.012 0.000 0.269 51 S C -1.166 173.374 174.600 -0.100 0.000 1.153 51 S CA -0.872 57.257 58.200 -0.119 0.000 0.835 51 S CB 0.311 63.257 63.200 -0.424 0.000 1.122 51 S HN 0.777 nan 8.310 nan 0.000 0.462 52 Y N 3.206 123.369 120.300 -0.229 0.000 2.802 52 Y HA 0.212 4.769 4.550 0.011 0.000 0.333 52 Y C 1.194 176.992 175.900 -0.170 0.000 1.244 52 Y CA 0.549 58.549 58.100 -0.167 0.000 1.558 52 Y CB -0.532 37.836 38.460 -0.153 0.000 1.233 52 Y HN 0.775 nan 8.280 nan 0.000 0.547 53 L N 5.136 125.992 121.223 -0.612 0.000 4.179 53 L HA -0.425 3.922 4.340 0.012 0.000 0.418 53 L C 0.654 177.320 176.870 -0.339 0.000 1.168 53 L CA 0.522 55.022 54.840 -0.567 0.000 0.972 53 L CB -2.416 39.165 42.059 -0.796 0.000 2.005 53 L HN 0.999 nan 8.230 nan 0.000 0.935 54 c N -0.184 118.283 118.600 -0.221 0.000 4.056 54 c HA -0.178 4.400 4.570 0.012 0.000 0.302 54 c C 1.954 175.997 174.090 -0.078 0.000 1.356 54 c CA 1.230 57.498 56.329 -0.101 0.000 2.074 54 c CB -1.921 40.556 42.510 -0.055 0.000 1.328 54 c HN 0.844 nan 8.230 nan 0.000 0.684 55 E N -0.957 119.159 120.200 -0.141 0.000 2.230 55 E HA -0.106 4.252 4.350 0.012 0.000 0.192 55 E C 1.443 178.178 176.600 0.226 0.000 0.987 55 E CA 0.954 57.326 56.400 -0.048 0.000 0.841 55 E CB -0.071 29.571 29.700 -0.096 0.000 0.783 55 E HN 0.849 nan 8.360 nan 0.000 0.481 56 Y N 1.573 121.966 120.300 0.156 0.000 2.342 56 Y HA 0.061 4.617 4.550 0.010 0.000 0.259 56 Y C 0.737 176.692 175.900 0.092 0.000 1.049 56 Y CA -0.523 57.656 58.100 0.131 0.000 1.059 56 Y CB 0.055 38.579 38.460 0.107 0.000 1.026 56 Y HN -0.047 nan 8.280 nan 0.000 0.473 57 D N -0.430 120.107 120.400 0.228 0.000 2.175 57 D HA 0.295 4.943 4.640 0.012 0.000 0.248 57 D C -1.267 175.068 176.300 0.057 0.000 1.047 57 D CA 0.020 54.001 54.000 -0.031 0.000 0.883 57 D CB 1.346 42.142 40.800 -0.006 0.000 1.180 57 D HN 0.224 nan 8.370 nan 0.000 0.438 58 Y N -2.123 118.101 120.300 -0.127 0.000 2.641 58 Y HA 0.571 5.128 4.550 0.011 0.000 0.333 58 Y C -1.833 174.093 175.900 0.043 0.000 1.174 58 Y CA -1.325 56.768 58.100 -0.011 0.000 1.057 58 Y CB 0.653 39.093 38.460 -0.034 0.000 1.322 58 Y HN 0.066 nan 8.280 nan 0.000 0.457 59 V N 3.003 123.156 119.914 0.400 0.000 2.350 59 V HA 0.423 4.550 4.120 0.012 0.000 0.285 59 V C -0.478 175.808 176.094 0.321 0.000 1.014 59 V CA -0.818 61.688 62.300 0.344 0.000 0.831 59 V CB 1.254 33.227 31.823 0.249 0.000 1.000 59 V HN 0.732 nan 8.190 nan 0.000 0.433 60 K N 4.268 124.862 120.400 0.323 0.000 2.235 60 K HA 0.700 5.027 4.320 0.012 0.000 0.266 60 K C -1.341 175.327 176.600 0.113 0.000 0.980 60 K CA -0.456 55.916 56.287 0.141 0.000 0.849 60 K CB 1.754 34.335 32.500 0.134 0.000 1.098 60 K HN 0.478 nan 8.250 nan 0.000 0.445 61 V N 5.345 125.277 119.914 0.031 0.000 2.384 61 V HA 0.351 4.478 4.120 0.012 0.000 0.287 61 V C -0.442 175.646 176.094 -0.011 0.000 1.020 61 V CA -0.534 61.792 62.300 0.043 0.000 0.850 61 V CB 1.131 33.012 31.823 0.097 0.000 0.987 61 V HN 0.964 nan 8.190 nan 0.000 0.436 62 E N 2.790 122.984 120.200 -0.010 0.000 2.449 62 E HA 0.689 5.046 4.350 0.012 0.000 0.278 62 E C -0.749 175.858 176.600 0.012 0.000 0.992 62 E CA -0.814 55.586 56.400 0.000 0.000 0.807 62 E CB 2.324 32.035 29.700 0.019 0.000 1.350 62 E HN 0.541 nan 8.360 nan 0.000 0.462 63 T N -2.041 112.564 114.554 0.084 0.000 2.898 63 T HA 0.205 4.563 4.350 0.012 0.000 0.283 63 T C 1.083 175.968 174.700 0.309 0.000 1.059 63 T CA -0.146 62.093 62.100 0.232 0.000 0.958 63 T CB 0.835 69.820 68.868 0.194 0.000 1.594 63 T HN 0.618 nan 8.240 nan 0.000 0.598 64 E N 0.824 121.208 120.200 0.306 0.000 2.418 64 E HA -0.039 4.318 4.350 0.012 0.000 0.197 64 E C 0.230 176.867 176.600 0.061 0.000 1.026 64 E CA 1.075 57.546 56.400 0.119 0.000 0.862 64 E CB -0.328 29.322 29.700 -0.084 0.000 0.799 64 E HN 0.871 nan 8.360 nan 0.000 0.518 65 D N -0.782 119.657 120.400 0.065 0.000 2.567 65 D HA 0.068 4.715 4.640 0.012 0.000 0.268 65 D C -0.102 176.213 176.300 0.025 0.000 1.448 65 D CA -0.302 53.717 54.000 0.032 0.000 0.811 65 D CB -0.260 40.551 40.800 0.018 0.000 1.192 65 D HN 0.109 nan 8.370 nan 0.000 0.488 66 Q N 0.823 120.643 119.800 0.035 0.000 2.313 66 Q HA 0.401 4.748 4.340 0.012 0.000 0.260 66 Q C -1.850 174.153 176.000 0.004 0.000 0.972 66 Q CA -0.711 55.100 55.803 0.014 0.000 0.886 66 Q CB 2.483 31.231 28.738 0.018 0.000 1.373 66 Q HN -0.059 nan 8.270 nan 0.000 0.416 67 V N 6.374 126.273 119.914 -0.025 0.000 2.427 67 V HA 0.108 4.236 4.120 0.012 0.000 0.268 67 V C 1.146 177.201 176.094 -0.065 0.000 1.046 67 V CA 0.169 62.438 62.300 -0.052 0.000 0.970 67 V CB 0.838 32.610 31.823 -0.086 0.000 1.001 67 V HN 0.870 nan 8.190 nan 0.000 0.476 68 L N 4.024 125.211 121.223 -0.061 0.000 2.127 68 L HA 0.421 4.768 4.340 0.012 0.000 0.203 68 L C 0.960 177.757 176.870 -0.123 0.000 1.080 68 L CA 1.130 55.935 54.840 -0.060 0.000 0.768 68 L CB -0.067 41.980 42.059 -0.020 0.000 0.924 68 L HN 0.759 nan 8.230 nan 0.000 0.444 69 A N -1.100 121.600 122.820 -0.201 0.000 2.605 69 A HA 0.667 4.994 4.320 0.012 0.000 0.294 69 A C -0.975 176.279 177.584 -0.550 0.000 1.062 69 A CA -0.381 51.392 52.037 -0.440 0.000 0.682 69 A CB 1.368 20.036 19.000 -0.554 0.000 1.278 69 A HN -0.075 nan 8.150 nan 0.000 0.410 70 T N 1.437 115.553 114.554 -0.731 0.000 2.879 70 T HA 0.679 5.036 4.350 0.012 0.000 0.290 70 T C -1.316 172.991 174.700 -0.655 0.000 0.993 70 T CA -0.019 61.756 62.100 -0.543 0.000 0.975 70 T CB 0.392 69.043 68.868 -0.361 0.000 0.981 70 T HN 0.384 nan 8.240 nan 0.000 0.439 71 F N 2.140 122.049 119.950 -0.068 0.000 2.546 71 F HA 0.806 5.340 4.527 0.012 0.000 0.320 71 F C 0.651 176.523 175.800 0.121 0.000 1.076 71 F CA -0.850 57.062 58.000 -0.148 0.000 0.928 71 F CB 1.516 40.189 39.000 -0.545 0.000 1.189 71 F HN 0.869 nan 8.300 nan 0.000 0.465 72 c N -0.455 118.340 118.600 0.325 0.000 3.284 72 c HA 0.985 5.562 4.570 0.012 0.000 0.348 72 c C -0.025 174.264 174.090 0.331 0.000 1.448 72 c CA -0.686 55.875 56.329 0.387 0.000 1.223 72 c CB 1.249 43.873 42.510 0.190 0.000 1.588 72 c HN 1.799 nan 8.230 nan 0.000 0.451 73 G N 0.990 109.913 108.800 0.206 0.000 2.757 73 G HA2 0.312 4.280 3.960 0.012 0.000 0.638 73 G HA3 0.312 4.280 3.960 0.012 0.000 0.638 73 G C -0.869 174.153 174.900 0.203 0.000 1.344 73 G CA -0.229 44.950 45.100 0.130 0.000 0.855 73 G HN 1.876 nan 8.290 nan 0.000 0.537 74 R N -0.446 120.148 120.500 0.158 0.000 2.445 74 R HA 0.624 4.971 4.340 0.012 0.000 0.308 74 R C 1.348 177.728 176.300 0.134 0.000 0.961 74 R CA 0.105 56.314 56.100 0.180 0.000 0.862 74 R CB 1.565 31.989 30.300 0.207 0.000 1.144 74 R HN 0.848 nan 8.270 nan 0.000 0.447 75 E N 2.105 122.375 120.200 0.118 0.000 2.160 75 E HA -0.190 4.167 4.350 0.012 0.000 0.195 75 E C 0.370 177.000 176.600 0.049 0.000 0.991 75 E CA 1.803 58.236 56.400 0.055 0.000 0.810 75 E CB -0.340 29.379 29.700 0.031 0.000 0.742 75 E HN 0.746 nan 8.360 nan 0.000 0.466 76 T N 1.329 115.922 114.554 0.066 0.000 2.529 76 T HA -0.140 4.218 4.350 0.012 0.000 0.261 76 T C 1.077 175.812 174.700 0.059 0.000 1.110 76 T CA 1.751 63.889 62.100 0.064 0.000 1.192 76 T CB -0.916 67.999 68.868 0.079 0.000 0.864 76 T HN 0.236 nan 8.240 nan 0.000 0.407 77 T N 3.256 117.853 114.554 0.072 0.000 2.928 77 T HA 0.242 4.599 4.350 0.012 0.000 0.305 77 T C -0.107 174.622 174.700 0.049 0.000 1.035 77 T CA -0.092 62.046 62.100 0.064 0.000 1.145 77 T CB 0.475 69.391 68.868 0.080 0.000 0.963 77 T HN 0.234 nan 8.240 nan 0.000 0.545 78 D N 0.296 120.719 120.400 0.038 0.000 2.449 78 D HA 0.480 5.128 4.640 0.012 0.000 0.250 78 D C -0.124 176.191 176.300 0.026 0.000 1.050 78 D CA -0.233 53.783 54.000 0.027 0.000 1.024 78 D CB 0.993 41.805 40.800 0.020 0.000 1.218 78 D HN 0.592 nan 8.370 nan 0.000 0.566 79 T N 0.411 114.976 114.554 0.018 0.000 4.223 79 T HA -0.106 4.251 4.350 0.012 0.000 0.347 79 T C -0.449 174.263 174.700 0.020 0.000 0.755 79 T CA 0.456 62.566 62.100 0.017 0.000 1.967 79 T CB -1.211 67.669 68.868 0.021 0.000 1.861 79 T HN 0.395 nan 8.240 nan 0.000 0.898 80 E N 0.135 120.344 120.200 0.015 0.000 2.431 80 E HA 0.375 4.732 4.350 0.012 0.000 0.268 80 E C 0.405 177.008 176.600 0.006 0.000 0.953 80 E CA -0.784 55.627 56.400 0.018 0.000 0.810 80 E CB 0.942 30.661 29.700 0.030 0.000 1.369 80 E HN 0.485 nan 8.360 nan 0.000 0.440 81 Q N 0.106 119.914 119.800 0.013 0.000 2.201 81 Q HA 0.164 4.512 4.340 0.012 0.000 0.236 81 Q C 0.199 176.216 176.000 0.029 0.000 0.857 81 Q CA -0.155 55.661 55.803 0.022 0.000 1.025 81 Q CB 0.183 28.925 28.738 0.008 0.000 1.124 81 Q HN 0.446 nan 8.270 nan 0.000 0.473 82 T N -1.905 112.588 114.554 -0.103 0.000 2.868 82 T HA 0.187 4.544 4.350 0.012 0.000 0.292 82 T C -1.521 172.825 174.700 -0.591 0.000 1.028 82 T CA -1.489 60.341 62.100 -0.449 0.000 1.059 82 T CB 0.998 69.688 68.868 -0.298 0.000 0.991 82 T HN -0.077 nan 8.240 nan 0.000 0.531 83 P HA 0.111 nan 4.420 nan 0.000 0.222 83 P C 1.334 178.334 177.300 -0.499 0.000 1.153 83 P CA 1.294 63.611 63.100 -1.305 0.000 0.798 83 P CB -0.702 29.833 31.700 -1.943 0.000 0.796 84 G N 1.100 109.678 108.800 -0.370 0.000 2.574 84 G HA2 -0.296 3.672 3.960 0.012 0.000 0.286 84 G HA3 -0.296 3.672 3.960 0.012 0.000 0.286 84 G C 0.650 175.512 174.900 -0.063 0.000 1.212 84 G CA 0.444 45.454 45.100 -0.149 0.000 0.979 84 G HN 0.300 nan 8.290 nan 0.000 0.557 85 Q N 1.141 120.925 119.800 -0.026 0.000 2.360 85 Q HA 0.157 4.505 4.340 0.012 0.000 0.202 85 Q C 0.496 176.503 176.000 0.013 0.000 0.915 85 Q CA 0.302 56.108 55.803 0.005 0.000 0.943 85 Q CB 0.449 29.180 28.738 -0.012 0.000 1.064 85 Q HN 0.625 nan 8.270 nan 0.000 0.511 86 E N 1.255 121.460 120.200 0.008 0.000 2.360 86 E HA 0.156 4.513 4.350 0.012 0.000 0.269 86 E C -0.357 176.307 176.600 0.107 0.000 1.022 86 E CA -0.206 56.218 56.400 0.039 0.000 0.887 86 E CB 1.716 31.439 29.700 0.038 0.000 0.990 86 E HN -0.133 nan 8.360 nan 0.000 0.426 87 V N 3.277 123.255 119.914 0.107 0.000 2.509 87 V HA 0.135 4.263 4.120 0.012 0.000 0.284 87 V C 0.156 176.348 176.094 0.164 0.000 1.047 87 V CA -0.653 61.742 62.300 0.157 0.000 0.952 87 V CB 1.736 33.623 31.823 0.108 0.000 0.988 87 V HN 0.347 nan 8.190 nan 0.000 0.469 88 V N 6.406 126.441 119.914 0.201 0.000 2.350 88 V HA 0.384 4.511 4.120 0.012 0.000 0.276 88 V C -0.244 175.926 176.094 0.126 0.000 1.028 88 V CA -0.462 61.946 62.300 0.180 0.000 0.860 88 V CB 1.336 33.308 31.823 0.248 0.000 0.990 88 V HN 0.614 nan 8.190 nan 0.000 0.453 89 L N 5.862 127.142 121.223 0.095 0.000 2.296 89 L HA 0.614 4.962 4.340 0.012 0.000 0.286 89 L C 0.580 177.484 176.870 0.057 0.000 1.023 89 L CA 0.272 55.158 54.840 0.077 0.000 0.812 89 L CB 1.936 44.035 42.059 0.067 0.000 1.223 89 L HN 0.782 nan 8.230 nan 0.000 0.421 90 S N 4.446 120.176 115.700 0.051 0.000 2.580 90 S HA 0.443 4.920 4.470 0.012 0.000 0.274 90 S C -1.961 172.668 174.600 0.050 0.000 1.329 90 S CA -0.846 57.378 58.200 0.040 0.000 1.036 90 S CB 0.863 64.077 63.200 0.024 0.000 0.919 90 S HN 0.618 nan 8.310 nan 0.000 0.515 91 P HA 0.166 nan 4.420 nan 0.000 0.219 91 P C 0.827 178.159 177.300 0.053 0.000 1.150 91 P CA 1.160 64.286 63.100 0.043 0.000 0.814 91 P CB -0.158 31.565 31.700 0.038 0.000 0.787 92 G N -0.976 107.870 108.800 0.076 0.000 3.252 92 G HA2 0.341 4.308 3.960 0.012 0.000 0.181 92 G HA3 0.341 4.308 3.960 0.012 0.000 0.181 92 G C 0.041 175.014 174.900 0.122 0.000 1.187 92 G CA 0.146 45.302 45.100 0.093 0.000 0.886 92 G HN 0.021 nan 8.290 nan 0.000 0.615 93 S N -1.056 114.735 115.700 0.152 0.000 2.622 93 S HA 0.455 4.932 4.470 0.012 0.000 0.236 93 S C -0.367 174.363 174.600 0.218 0.000 0.956 93 S CA -0.431 57.874 58.200 0.175 0.000 0.971 93 S CB -0.386 62.922 63.200 0.181 0.000 0.782 93 S HN 0.480 nan 8.310 nan 0.000 0.468 94 F N 1.271 121.241 119.950 0.033 0.000 2.569 94 F HA 0.751 5.286 4.527 0.013 0.000 0.312 94 F C -1.003 174.799 175.800 0.003 0.000 1.109 94 F CA -1.242 56.766 58.000 0.012 0.000 0.919 94 F CB 2.041 41.049 39.000 0.013 0.000 1.211 94 F HN 0.151 nan 8.300 nan 0.000 0.446 95 M N 5.607 124.610 119.600 -0.995 0.000 2.324 95 M HA 0.428 4.915 4.480 0.012 0.000 0.288 95 M C -1.844 173.888 176.300 -0.947 0.000 1.097 95 M CA -0.273 54.561 55.300 -0.776 0.000 0.928 95 M CB 1.920 34.303 32.600 -0.362 0.000 1.648 95 M HN 0.624 nan 8.290 nan 0.000 0.460 96 S N 5.000 120.326 115.700 -0.623 0.000 2.472 96 S HA 0.798 5.275 4.470 0.012 0.000 0.303 96 S C -1.111 173.459 174.600 -0.051 0.000 1.099 96 S CA -0.626 57.409 58.200 -0.275 0.000 1.077 96 S CB 0.886 64.059 63.200 -0.045 0.000 1.031 96 S HN 0.676 nan 8.310 nan 0.000 0.487 97 I N 3.569 124.189 120.570 0.084 0.000 2.466 97 I HA 0.345 4.522 4.170 0.012 0.000 0.289 97 I C -0.502 175.811 176.117 0.327 0.000 1.026 97 I CA -0.436 60.999 61.300 0.225 0.000 1.078 97 I CB 2.445 40.616 38.000 0.285 0.000 1.249 97 I HN 0.458 nan 8.210 nan 0.000 0.429 98 T N 6.024 120.745 114.554 0.278 0.000 2.809 98 T HA 0.384 4.742 4.350 0.012 0.000 0.284 98 T C -0.811 174.057 174.700 0.280 0.000 0.992 98 T CA -0.355 61.881 62.100 0.226 0.000 0.957 98 T CB 0.975 69.940 68.868 0.162 0.000 0.942 98 T HN 0.279 nan 8.240 nan 0.000 0.439 99 F N 4.470 124.500 119.950 0.133 0.000 2.404 99 F HA 0.641 5.175 4.527 0.011 0.000 0.354 99 F C 0.166 175.829 175.800 -0.228 0.000 1.122 99 F CA -0.992 57.030 58.000 0.037 0.000 1.080 99 F CB 0.588 39.806 39.000 0.363 0.000 1.131 99 F HN 0.310 nan 8.300 nan 0.000 0.471 100 R N 4.617 124.345 120.500 -1.287 0.000 2.599 100 R HA 0.505 4.852 4.340 0.012 0.000 0.295 100 R C -1.586 173.911 176.300 -1.338 0.000 0.963 100 R CA -0.472 54.880 56.100 -1.246 0.000 0.883 100 R CB 1.925 31.465 30.300 -1.267 0.000 1.171 100 R HN 0.723 nan 8.270 nan 0.000 0.450 101 S N 2.871 118.030 115.700 -0.901 0.000 2.605 101 S HA 0.250 4.727 4.470 0.012 0.000 0.308 101 S C -0.499 173.930 174.600 -0.285 0.000 1.113 101 S CA -0.832 57.059 58.200 -0.515 0.000 1.049 101 S CB 0.861 63.891 63.200 -0.283 0.000 1.001 101 S HN 0.690 nan 8.310 nan 0.000 0.480 102 D N 3.160 123.477 120.400 -0.138 0.000 2.348 102 D HA 0.133 4.781 4.640 0.012 0.000 0.272 102 D C 0.856 177.081 176.300 -0.124 0.000 1.237 102 D CA -0.303 53.636 54.000 -0.101 0.000 1.042 102 D CB -0.196 40.644 40.800 0.066 0.000 1.117 102 D HN 0.470 nan 8.370 nan 0.000 0.548 103 F N -1.020 118.922 119.950 -0.014 0.000 2.558 103 F HA 0.080 4.614 4.527 0.011 0.000 0.298 103 F C 1.768 177.570 175.800 0.003 0.000 1.119 103 F CA 0.292 58.290 58.000 -0.003 0.000 1.451 103 F CB 0.048 39.038 39.000 -0.016 0.000 1.091 103 F HN 0.068 nan 8.300 nan 0.000 0.563 104 S N 0.788 116.577 115.700 0.148 0.000 2.543 104 S HA 0.207 4.685 4.470 0.012 0.000 0.299 104 S C -0.022 174.649 174.600 0.118 0.000 1.125 104 S CA -0.458 57.798 58.200 0.093 0.000 1.098 104 S CB -0.491 62.715 63.200 0.012 0.000 1.063 104 S HN 0.124 nan 8.310 nan 0.000 0.493 105 N N 3.707 122.477 118.700 0.116 0.000 2.761 105 N HA 0.209 4.956 4.740 0.012 0.000 0.317 105 N C 1.111 176.655 175.510 0.057 0.000 1.546 105 N CA -0.371 52.754 53.050 0.124 0.000 1.015 105 N CB 0.368 38.919 38.487 0.106 0.000 1.343 105 N HN 0.578 nan 8.380 nan 0.000 0.504 106 E N 0.312 120.550 120.200 0.062 0.000 2.013 106 E HA -0.169 4.189 4.350 0.012 0.000 0.202 106 E C -0.150 176.421 176.600 -0.047 0.000 1.018 106 E CA 1.302 57.713 56.400 0.018 0.000 0.834 106 E CB -0.095 29.627 29.700 0.036 0.000 0.770 106 E HN 0.594 nan 8.360 nan 0.000 0.459 107 E N 1.206 121.362 120.200 -0.074 0.000 2.398 107 E HA 0.093 4.451 4.350 0.012 0.000 0.263 107 E C -0.096 176.222 176.600 -0.469 0.000 1.046 107 E CA -0.092 56.114 56.400 -0.324 0.000 0.908 107 E CB 0.519 29.900 29.700 -0.531 0.000 0.963 107 E HN -0.130 nan 8.360 nan 0.000 0.431 108 R N 2.229 122.411 120.500 -0.530 0.000 2.522 108 R HA 0.237 4.585 4.340 0.012 0.000 0.290 108 R C -1.223 174.794 176.300 -0.471 0.000 1.216 108 R CA -0.457 55.397 56.100 -0.410 0.000 1.250 108 R CB -0.563 29.590 30.300 -0.245 0.000 1.143 108 R HN 0.319 nan 8.270 nan 0.000 0.553 109 F N -0.194 119.602 119.950 -0.256 0.000 2.412 109 F HA 0.142 4.676 4.527 0.012 0.000 0.348 109 F C 1.879 177.561 175.800 -0.196 0.000 1.102 109 F CA -0.192 57.709 58.000 -0.166 0.000 1.196 109 F CB 1.313 40.292 39.000 -0.036 0.000 1.144 109 F HN 0.381 nan 8.300 nan 0.000 0.541 110 T N -0.430 114.255 114.554 0.219 0.000 3.107 110 T HA 0.472 4.829 4.350 0.012 0.000 0.249 110 T C 1.048 175.965 174.700 0.362 0.000 1.096 110 T CA 0.105 62.318 62.100 0.188 0.000 1.012 110 T CB -0.537 68.411 68.868 0.133 0.000 0.977 110 T HN 1.092 nan 8.240 nan 0.000 0.527 111 G N 2.072 111.179 108.800 0.511 0.000 2.498 111 G HA2 -0.005 3.963 3.960 0.012 0.000 0.245 111 G HA3 -0.005 3.963 3.960 0.012 0.000 0.245 111 G C -0.436 174.638 174.900 0.291 0.000 1.204 111 G CA -0.105 45.233 45.100 0.396 0.000 0.933 111 G HN 1.222 nan 8.290 nan 0.000 0.574 112 F N -0.589 119.387 119.950 0.043 0.000 2.643 112 F HA 0.798 5.332 4.527 0.011 0.000 0.314 112 F C -1.194 174.519 175.800 -0.144 0.000 1.096 112 F CA -0.697 57.348 58.000 0.074 0.000 0.953 112 F CB 2.233 41.266 39.000 0.055 0.000 1.345 112 F HN 0.661 nan 8.300 nan 0.000 0.468 113 D N 1.562 121.990 120.400 0.047 0.000 2.620 113 D HA 0.672 5.320 4.640 0.012 0.000 0.252 113 D C -1.451 174.853 176.300 0.006 0.000 1.207 113 D CA -0.151 53.641 54.000 -0.347 0.000 0.884 113 D CB 1.836 42.394 40.800 -0.404 0.000 1.262 113 D HN 1.041 nan 8.370 nan 0.000 0.552 114 A N 3.386 126.046 122.820 -0.267 0.000 2.413 114 A HA 0.797 5.124 4.320 0.012 0.000 0.307 114 A C -1.294 175.855 177.584 -0.725 0.000 1.087 114 A CA -0.649 51.111 52.037 -0.462 0.000 0.750 114 A CB 1.130 19.766 19.000 -0.606 0.000 1.296 114 A HN 0.713 nan 8.150 nan 0.000 0.423 115 H N -0.492 118.173 119.070 -0.675 0.000 2.771 115 H HA 0.597 5.160 4.556 0.012 0.000 0.361 115 H C -1.213 173.742 175.328 -0.622 0.000 1.108 115 H CA -0.205 55.441 56.048 -0.670 0.000 1.201 115 H CB 1.613 30.892 29.762 -0.805 0.000 1.681 115 H HN 0.744 nan 8.280 nan 0.000 0.534 116 Y N 0.874 121.007 120.300 -0.279 0.000 2.605 116 Y HA 0.758 5.315 4.550 0.012 0.000 0.343 116 Y C -1.052 174.846 175.900 -0.004 0.000 1.036 116 Y CA -1.484 56.519 58.100 -0.161 0.000 1.065 116 Y CB 1.851 40.210 38.460 -0.168 0.000 1.288 116 Y HN 0.696 nan 8.280 nan 0.000 0.481 117 M N 1.837 121.567 119.600 0.217 0.000 2.534 117 M HA 0.861 5.348 4.480 0.012 0.000 0.280 117 M C -1.850 174.576 176.300 0.209 0.000 1.217 117 M CA -0.987 54.422 55.300 0.181 0.000 0.893 117 M CB 2.118 34.803 32.600 0.142 0.000 1.730 117 M HN 1.102 nan 8.290 nan 0.000 0.483 118 A N 2.061 124.975 122.820 0.157 0.000 2.440 118 A HA 0.618 4.945 4.320 0.012 0.000 0.251 118 A C -0.517 177.199 177.584 0.221 0.000 1.089 118 A CA -0.390 51.728 52.037 0.135 0.000 0.779 118 A CB 0.298 19.230 19.000 -0.114 0.000 1.022 118 A HN 0.691 nan 8.150 nan 0.000 0.492 119 V N 3.063 123.156 119.914 0.298 0.000 2.531 119 V HA 0.213 4.341 4.120 0.012 0.000 0.301 119 V C -0.224 176.056 176.094 0.309 0.000 1.034 119 V CA -0.731 61.729 62.300 0.267 0.000 0.865 119 V CB 1.756 33.678 31.823 0.164 0.000 0.995 119 V HN 1.042 nan 8.190 nan 0.000 0.424 120 D N 3.329 123.868 120.400 0.231 0.000 2.458 120 D HA 0.149 4.796 4.640 0.012 0.000 0.243 120 D C -0.148 176.109 176.300 -0.070 0.000 1.146 120 D CA 0.233 54.211 54.000 -0.037 0.000 0.877 120 D CB 1.277 42.044 40.800 -0.054 0.000 1.176 120 D HN 0.280 nan 8.370 nan 0.000 0.461 121 V N 4.294 124.109 119.914 -0.165 0.000 2.508 121 V HA 0.058 4.185 4.120 0.012 0.000 0.281 121 V C 0.454 176.459 176.094 -0.148 0.000 1.041 121 V CA -0.250 61.977 62.300 -0.122 0.000 1.016 121 V CB 1.260 33.010 31.823 -0.122 0.000 0.984 121 V HN 0.585 nan 8.190 nan 0.000 0.478 122 D N 3.991 124.323 120.400 -0.114 0.000 2.468 122 D HA 0.160 4.808 4.640 0.012 0.000 0.218 122 D C 1.006 177.199 176.300 -0.178 0.000 1.155 122 D CA -0.259 53.665 54.000 -0.128 0.000 0.924 122 D CB 1.060 41.808 40.800 -0.086 0.000 1.029 122 D HN 0.586 nan 8.370 nan 0.000 0.515 123 E N 0.927 120.968 120.200 -0.266 0.000 2.204 123 E HA -0.117 4.240 4.350 0.012 0.000 0.195 123 E C 1.865 178.221 176.600 -0.406 0.000 0.990 123 E CA 0.835 56.983 56.400 -0.419 0.000 0.821 123 E CB -0.021 29.187 29.700 -0.820 0.000 0.750 123 E HN 0.533 nan 8.360 nan 0.000 0.477 124 c N 0.851 119.268 118.600 -0.305 0.000 2.446 124 c HA 0.010 4.587 4.570 0.012 0.000 0.279 124 c C 2.059 176.056 174.090 -0.155 0.000 1.366 124 c CA 0.303 56.501 56.329 -0.218 0.000 1.763 124 c CB -0.317 42.100 42.510 -0.154 0.000 1.929 124 c HN 0.307 nan 8.230 nan 0.000 0.509 125 K N 1.043 121.361 120.400 -0.137 0.000 2.190 125 K HA 0.156 4.484 4.320 0.012 0.000 0.202 125 K C 0.829 177.369 176.600 -0.098 0.000 1.045 125 K CA 0.679 56.907 56.287 -0.099 0.000 0.976 125 K CB -0.161 32.293 32.500 -0.076 0.000 0.849 125 K HN 0.624 nan 8.250 nan 0.000 0.468 133 S N -1.590 114.119 115.700 0.014 0.000 2.726 133 S HA 0.598 5.075 4.470 0.012 0.000 0.308 133 S C 0.192 174.810 174.600 0.031 0.000 1.115 133 S CA -0.720 57.488 58.200 0.014 0.000 0.965 133 S CB 1.858 65.038 63.200 -0.034 0.000 1.145 133 S HN 0.140 nan 8.310 nan 0.000 0.532 134 c N 2.255 120.884 118.600 0.049 0.000 2.596 134 c HA 0.133 4.710 4.570 0.012 0.000 0.414 134 c C 1.910 175.994 174.090 -0.010 0.000 1.396 134 c CA 0.207 56.566 56.329 0.049 0.000 1.698 134 c CB -0.792 41.763 42.510 0.076 0.000 2.572 134 c HN 1.089 nan 8.230 nan 0.000 0.604 135 D N 0.721 121.093 120.400 -0.047 0.000 2.084 135 D HA -0.091 4.557 4.640 0.012 0.000 0.194 135 D C 1.608 177.889 176.300 -0.031 0.000 0.990 135 D CA 1.844 55.786 54.000 -0.096 0.000 0.826 135 D CB 0.062 40.727 40.800 -0.224 0.000 0.971 135 D HN 0.878 nan 8.370 nan 0.000 0.453 136 H N -2.801 116.134 119.070 -0.225 0.000 2.429 136 H HA 0.164 4.728 4.556 0.012 0.000 0.303 136 H C -0.024 175.057 175.328 -0.413 0.000 1.201 136 H CA -0.391 55.392 56.048 -0.441 0.000 1.776 136 H CB 0.372 29.745 29.762 -0.648 0.000 1.505 136 H HN -0.036 nan 8.280 nan 0.000 0.631 137 Y N 0.311 120.660 120.300 0.083 0.000 2.342 137 Y HA 0.312 4.869 4.550 0.012 0.000 0.334 137 Y C -0.278 175.518 175.900 -0.174 0.000 1.067 137 Y CA -1.148 56.896 58.100 -0.093 0.000 1.128 137 Y CB 1.375 39.777 38.460 -0.097 0.000 1.200 137 Y HN 0.226 nan 8.280 nan 0.000 0.464 138 c N 5.117 123.641 118.600 -0.128 0.000 2.382 138 c HA 0.560 5.137 4.570 0.012 0.000 0.327 138 c C -0.840 172.997 174.090 -0.422 0.000 1.250 138 c CA -0.383 55.853 56.329 -0.156 0.000 1.707 138 c CB -0.404 42.059 42.510 -0.078 0.000 2.272 138 c HN 0.824 nan 8.230 nan 0.000 0.506 139 H N 4.056 123.008 119.070 -0.197 0.000 2.646 139 H HA 0.282 4.845 4.556 0.012 0.000 0.328 139 H C -0.627 174.592 175.328 -0.182 0.000 0.998 139 H CA -0.274 55.584 56.048 -0.317 0.000 1.225 139 H CB 1.464 30.760 29.762 -0.777 0.000 1.457 139 H HN 0.703 nan 8.280 nan 0.000 0.505 140 N N 2.848 121.562 118.700 0.023 0.000 2.518 140 N HA 0.167 4.914 4.740 0.012 0.000 0.283 140 N C -1.030 174.567 175.510 0.145 0.000 1.119 140 N CA -0.233 52.832 53.050 0.024 0.000 0.983 140 N CB 0.757 39.223 38.487 -0.034 0.000 1.139 140 N HN 0.476 nan 8.380 nan 0.000 0.465 141 Y N 0.153 120.504 120.300 0.084 0.000 2.677 141 Y HA 0.582 5.139 4.550 0.012 0.000 0.334 141 Y C -0.591 175.330 175.900 0.036 0.000 1.154 141 Y CA -1.339 56.811 58.100 0.083 0.000 1.070 141 Y CB 0.573 39.115 38.460 0.137 0.000 1.294 141 Y HN 0.273 nan 8.280 nan 0.000 0.475 142 I N 2.362 123.104 120.570 0.287 0.000 2.494 142 I HA 0.324 4.502 4.170 0.012 0.000 0.289 142 I C 1.006 177.185 176.117 0.103 0.000 1.106 142 I CA 1.319 62.707 61.300 0.146 0.000 1.369 142 I CB 0.178 38.331 38.000 0.255 0.000 1.410 142 I HN 1.078 nan 8.210 nan 0.000 0.523 143 G N 4.002 112.556 108.800 -0.408 0.000 2.195 143 G HA2 -0.119 3.848 3.960 0.012 0.000 0.224 143 G HA3 -0.119 3.848 3.960 0.012 0.000 0.224 143 G C 0.252 174.954 174.900 -0.329 0.000 0.990 143 G CA -0.289 44.535 45.100 -0.459 0.000 0.639 143 G HN 1.082 nan 8.290 nan 0.000 0.514 144 G N -1.162 107.230 108.800 -0.680 0.000 2.570 144 G HA2 0.868 4.836 3.960 0.012 0.000 0.310 144 G HA3 0.868 4.836 3.960 0.012 0.000 0.310 144 G C -1.031 173.275 174.900 -0.991 0.000 1.266 144 G CA 0.088 44.740 45.100 -0.747 0.000 0.825 144 G HN 1.778 nan 8.290 nan 0.000 0.483 145 Y N -1.697 118.200 120.300 -0.672 0.000 2.713 145 Y HA 0.788 5.345 4.550 0.012 0.000 0.335 145 Y C -1.440 174.608 175.900 0.246 0.000 1.222 145 Y CA -1.810 56.145 58.100 -0.243 0.000 1.061 145 Y CB 1.159 39.505 38.460 -0.191 0.000 1.314 145 Y HN 1.433 nan 8.280 nan 0.000 0.453 146 Y N -1.237 119.155 120.300 0.154 0.000 2.638 146 Y HA 0.820 5.377 4.550 0.012 0.000 0.335 146 Y C -1.548 174.515 175.900 0.271 0.000 1.155 146 Y CA -1.993 56.138 58.100 0.052 0.000 1.046 146 Y CB 0.855 39.380 38.460 0.108 0.000 1.303 146 Y HN 0.926 nan 8.280 nan 0.000 0.460 147 c N 1.856 120.674 118.600 0.364 0.000 2.397 147 c HA 0.932 5.510 4.570 0.012 0.000 0.343 147 c C 0.133 174.498 174.090 0.459 0.000 1.188 147 c CA 0.001 56.528 56.329 0.330 0.000 1.992 147 c CB 1.116 43.753 42.510 0.211 0.000 2.358 147 c HN 0.972 nan 8.230 nan 0.000 0.518 148 S N 0.086 116.061 115.700 0.459 0.000 2.685 148 S HA 0.818 5.295 4.470 0.012 0.000 0.282 148 S C -1.053 173.787 174.600 0.400 0.000 1.159 148 S CA -0.547 57.926 58.200 0.454 0.000 0.833 148 S CB 0.827 64.368 63.200 0.568 0.000 1.151 148 S HN 0.830 nan 8.310 nan 0.000 0.485 149 c N 0.660 119.490 118.600 0.382 0.000 2.667 149 c HA 0.688 5.266 4.570 0.012 0.000 0.323 149 c C 0.504 174.883 174.090 0.481 0.000 1.214 149 c CA -0.921 55.597 56.329 0.316 0.000 1.721 149 c CB 1.345 43.964 42.510 0.181 0.000 2.275 149 c HN 0.976 nan 8.230 nan 0.000 0.491 150 R N 0.420 121.154 120.500 0.391 0.000 2.734 150 R HA 0.151 4.499 4.340 0.012 0.000 0.266 150 R C -0.215 176.385 176.300 0.499 0.000 1.044 150 R CA -0.147 56.179 56.100 0.375 0.000 1.128 150 R CB 0.234 30.518 30.300 -0.026 0.000 1.010 150 R HN 0.675 nan 8.270 nan 0.000 0.461 151 F N 1.142 121.283 119.950 0.319 0.000 2.604 151 F HA 0.012 4.546 4.527 0.012 0.000 0.393 151 F C 1.312 177.278 175.800 0.277 0.000 1.043 151 F CA 2.036 60.185 58.000 0.248 0.000 1.227 151 F CB 0.236 39.338 39.000 0.171 0.000 1.016 151 F HN 0.816 nan 8.300 nan 0.000 0.556 152 G N 3.519 112.072 108.800 -0.412 0.000 2.194 152 G HA2 -0.294 3.673 3.960 0.012 0.000 0.236 152 G HA3 -0.294 3.673 3.960 0.012 0.000 0.236 152 G C -0.379 174.395 174.900 -0.210 0.000 0.987 152 G CA 0.019 44.900 45.100 -0.365 0.000 0.635 152 G HN 0.726 nan 8.290 nan 0.000 0.520 153 Y N -0.402 119.883 120.300 -0.025 0.000 2.567 153 Y HA 0.775 5.333 4.550 0.012 0.000 0.333 153 Y C 0.699 176.607 175.900 0.013 0.000 1.106 153 Y CA -1.120 56.997 58.100 0.029 0.000 1.157 153 Y CB 1.540 40.071 38.460 0.118 0.000 1.277 153 Y HN 0.074 nan 8.280 nan 0.000 0.490 154 I N 2.452 123.128 120.570 0.177 0.000 2.436 154 I HA 0.197 4.374 4.170 0.012 0.000 0.289 154 I C -1.160 175.026 176.117 0.114 0.000 1.010 154 I CA -0.918 60.448 61.300 0.109 0.000 1.098 154 I CB 1.715 39.751 38.000 0.060 0.000 1.266 154 I HN 0.303 nan 8.210 nan 0.000 0.434 155 L N 6.831 128.115 121.223 0.102 0.000 2.513 155 L HA 0.119 4.466 4.340 0.012 0.000 0.272 155 L C 0.261 177.200 176.870 0.114 0.000 1.187 155 L CA 0.624 55.521 54.840 0.095 0.000 0.895 155 L CB -0.100 42.014 42.059 0.093 0.000 1.147 155 L HN 0.487 nan 8.230 nan 0.000 0.483 156 H N 1.865 120.938 119.070 0.005 0.000 2.581 156 H HA 0.154 4.717 4.556 0.012 0.000 0.369 156 H C 1.212 176.544 175.328 0.006 0.000 1.351 156 H CA 0.480 56.529 56.048 0.001 0.000 1.434 156 H CB 0.978 30.734 29.762 -0.009 0.000 1.558 156 H HN 0.797 nan 8.280 nan 0.000 0.608 157 T N -1.478 112.643 114.554 -0.721 0.000 3.098 157 T HA -0.132 4.225 4.350 0.012 0.000 0.266 157 T C 0.868 175.419 174.700 -0.249 0.000 1.145 157 T CA 0.856 62.697 62.100 -0.431 0.000 1.092 157 T CB -0.297 68.300 68.868 -0.451 0.000 0.908 157 T HN 0.692 nan 8.240 nan 0.000 0.526 158 D N 0.765 121.058 120.400 -0.178 0.000 2.340 158 D HA 0.003 4.651 4.640 0.012 0.000 0.220 158 D C 0.580 176.887 176.300 0.011 0.000 1.039 158 D CA -0.204 53.786 54.000 -0.018 0.000 0.866 158 D CB -0.673 40.178 40.800 0.086 0.000 0.913 158 D HN 0.228 nan 8.370 nan 0.000 0.523 159 N N -0.289 118.415 118.700 0.006 0.000 2.741 159 N HA -0.242 4.506 4.740 0.012 0.000 0.251 159 N C 0.666 176.215 175.510 0.064 0.000 1.112 159 N CA 1.192 54.260 53.050 0.030 0.000 0.750 159 N CB -0.940 37.552 38.487 0.009 0.000 1.119 159 N HN 0.550 nan 8.380 nan 0.000 0.561 160 R N -0.681 119.861 120.500 0.070 0.000 3.059 160 R HA 0.049 4.396 4.340 0.012 0.000 0.161 160 R C 0.202 176.516 176.300 0.023 0.000 0.758 160 R CA 0.970 57.110 56.100 0.067 0.000 1.064 160 R CB 0.040 30.382 30.300 0.070 0.000 1.538 160 R HN 0.240 nan 8.270 nan 0.000 0.574 161 T N -1.365 113.207 114.554 0.030 0.000 2.918 161 T HA 0.470 4.827 4.350 0.012 0.000 0.283 161 T C -0.090 174.568 174.700 -0.070 0.000 1.001 161 T CA -0.644 61.428 62.100 -0.047 0.000 1.041 161 T CB 1.665 70.510 68.868 -0.039 0.000 1.028 161 T HN 0.219 nan 8.240 nan 0.000 0.511 162 c N 3.012 121.487 118.600 -0.207 0.000 2.291 162 c HA 0.628 5.205 4.570 0.012 0.000 0.322 162 c C 0.824 174.945 174.090 0.051 0.000 1.205 162 c CA -1.087 55.135 56.329 -0.178 0.000 1.495 162 c CB -0.822 41.259 42.510 -0.715 0.000 2.127 162 c HN 1.074 nan 8.230 nan 0.000 0.452 163 R N 2.149 122.700 120.500 0.086 0.000 2.606 163 R HA 0.901 5.248 4.340 0.012 0.000 0.249 163 R C -0.476 175.867 176.300 0.071 0.000 1.127 163 R CA -0.492 55.643 56.100 0.058 0.000 1.133 163 R CB 0.630 30.899 30.300 -0.051 0.000 1.243 163 R HN 0.482 nan 8.270 nan 0.000 0.558 164 V N -3.017 116.879 119.914 -0.031 0.000 3.102 164 V HA 0.482 4.609 4.120 0.012 0.000 0.312 164 V C -0.840 175.206 176.094 -0.081 0.000 1.135 164 V CA -1.256 60.971 62.300 -0.121 0.000 1.022 164 V CB 2.097 33.779 31.823 -0.234 0.000 1.056 164 V HN 0.724 nan 8.190 nan 0.000 0.436 165 E N 1.427 121.573 120.200 -0.090 0.000 2.194 165 E HA 0.417 4.775 4.350 0.012 0.000 0.284 165 E C -0.070 176.485 176.600 -0.074 0.000 1.035 165 E CA 0.007 56.365 56.400 -0.070 0.000 0.836 165 E CB 1.230 30.893 29.700 -0.062 0.000 1.070 165 E HN 1.071 nan 8.360 nan 0.000 0.401 166 c N 0.806 119.359 118.600 -0.078 0.000 3.144 166 c HA 0.470 5.047 4.570 0.012 0.000 0.253 166 c C 1.006 174.980 174.090 -0.195 0.000 2.010 166 c CA -0.627 55.648 56.329 -0.090 0.000 1.698 166 c CB -0.917 41.569 42.510 -0.040 0.000 3.346 166 c HN 0.406 nan 8.230 nan 0.000 0.449 167 S N -0.093 115.526 115.700 -0.136 0.000 2.632 167 S HA 0.120 4.597 4.470 0.012 0.000 0.237 167 S C -0.149 174.405 174.600 -0.077 0.000 1.037 167 S CA 0.045 58.161 58.200 -0.141 0.000 1.009 167 S CB 0.004 63.145 63.200 -0.099 0.000 0.974 167 S HN 0.577 nan 8.310 nan 0.000 0.544 168 D N 4.317 124.682 120.400 -0.059 0.000 2.688 168 D HA 0.243 4.891 4.640 0.012 0.000 0.228 168 D C -0.082 176.186 176.300 -0.053 0.000 1.116 168 D CA 0.093 54.065 54.000 -0.046 0.000 1.023 168 D CB -0.526 40.249 40.800 -0.042 0.000 1.100 168 D HN 0.603 nan 8.370 nan 0.000 0.487 169 N N -0.269 118.401 118.700 -0.051 0.000 2.525 169 N HA 0.669 5.416 4.740 0.012 0.000 0.270 169 N C -1.632 173.817 175.510 -0.101 0.000 1.321 169 N CA -1.096 51.887 53.050 -0.110 0.000 0.797 169 N CB 1.778 40.250 38.487 -0.026 0.000 1.529 169 N HN -0.028 nan 8.380 nan 0.000 0.491 170 L N 0.243 121.314 121.223 -0.253 0.000 2.830 170 L HA 0.505 4.852 4.340 0.012 0.000 0.259 170 L C -2.187 174.552 176.870 -0.218 0.000 0.943 170 L CA -0.287 54.486 54.840 -0.111 0.000 0.997 170 L CB 0.823 42.852 42.059 -0.050 0.000 1.427 170 L HN 0.697 nan 8.230 nan 0.000 0.456 171 F N 3.350 123.326 119.950 0.043 0.000 2.391 171 F HA 0.499 5.034 4.527 0.012 0.000 0.359 171 F C 1.419 177.240 175.800 0.034 0.000 1.122 171 F CA 0.259 58.299 58.000 0.067 0.000 1.120 171 F CB 1.719 40.768 39.000 0.083 0.000 1.142 171 F HN 0.611 nan 8.300 nan 0.000 0.483 172 T N -1.443 113.223 114.554 0.186 0.000 3.004 172 T HA 0.190 4.548 4.350 0.012 0.000 0.266 172 T C 0.476 175.242 174.700 0.110 0.000 0.986 172 T CA -0.214 61.954 62.100 0.113 0.000 0.902 172 T CB -0.059 68.844 68.868 0.059 0.000 1.118 172 T HN 0.467 nan 8.240 nan 0.000 0.522 173 Q N 0.859 120.763 119.800 0.172 0.000 2.417 173 Q HA 0.384 4.731 4.340 0.012 0.000 0.241 173 Q C 1.232 177.297 176.000 0.109 0.000 1.008 173 Q CA -0.759 55.105 55.803 0.102 0.000 0.901 173 Q CB 0.923 29.712 28.738 0.085 0.000 1.259 173 Q HN 0.057 nan 8.270 nan 0.000 0.489 174 R N 0.025 120.499 120.500 -0.042 0.000 2.159 174 R HA -0.078 4.269 4.340 0.012 0.000 0.237 174 R C 0.887 177.143 176.300 -0.074 0.000 1.131 174 R CA 1.370 57.397 56.100 -0.121 0.000 0.982 174 R CB -0.182 30.006 30.300 -0.186 0.000 0.868 174 R HN 0.801 nan 8.270 nan 0.000 0.453 175 T N -3.274 111.162 114.554 -0.196 0.000 2.896 175 T HA 0.732 5.089 4.350 0.012 0.000 0.297 175 T C -0.083 174.153 174.700 -0.773 0.000 1.108 175 T CA -0.394 61.387 62.100 -0.532 0.000 1.004 175 T CB 2.949 71.630 68.868 -0.312 0.000 1.159 175 T HN 0.207 nan 8.240 nan 0.000 0.499 176 G N -0.243 107.830 108.800 -1.211 0.000 2.451 176 G HA2 0.543 4.510 3.960 0.012 0.000 0.292 176 G HA3 0.543 4.510 3.960 0.012 0.000 0.292 176 G C -2.048 172.558 174.900 -0.489 0.000 1.427 176 G CA -0.536 44.160 45.100 -0.672 0.000 0.792 176 G HN 1.010 nan 8.290 nan 0.000 0.498 177 V N 0.607 120.398 119.914 -0.204 0.000 2.656 177 V HA 0.691 4.819 4.120 0.012 0.000 0.307 177 V C -0.300 175.660 176.094 -0.223 0.000 1.051 177 V CA -0.573 61.612 62.300 -0.191 0.000 0.893 177 V CB 1.546 33.295 31.823 -0.123 0.000 0.999 177 V HN 0.655 nan 8.190 nan 0.000 0.426 178 I N 3.805 124.187 120.570 -0.314 0.000 2.582 178 I HA 0.714 4.891 4.170 0.012 0.000 0.292 178 I C -0.174 175.650 176.117 -0.489 0.000 1.066 178 I CA -0.361 60.688 61.300 -0.418 0.000 1.053 178 I CB 2.604 40.277 38.000 -0.545 0.000 1.241 178 I HN 0.779 nan 8.210 nan 0.000 0.421 179 T N 0.645 114.777 114.554 -0.702 0.000 2.883 179 T HA 0.499 4.856 4.350 0.012 0.000 0.296 179 T C -0.127 173.727 174.700 -1.410 0.000 1.117 179 T CA -0.787 60.640 62.100 -1.122 0.000 1.006 179 T CB 1.673 70.135 68.868 -0.678 0.000 1.191 179 T HN 0.612 nan 8.240 nan 0.000 0.508 180 S N 1.209 115.780 115.700 -1.881 0.000 2.573 180 S HA 0.383 4.861 4.470 0.012 0.000 0.277 180 S C -2.624 171.820 174.600 -0.259 0.000 1.346 180 S CA -0.858 56.711 58.200 -1.052 0.000 1.034 180 S CB -0.715 61.804 63.200 -1.135 0.000 0.879 180 S HN 0.684 nan 8.310 nan 0.000 0.528 181 P HA 0.198 nan 4.420 nan 0.000 0.267 181 P C 0.162 177.532 177.300 0.116 0.000 1.205 181 P CA 0.739 63.897 63.100 0.097 0.000 0.765 181 P CB 0.119 31.895 31.700 0.127 0.000 0.828 182 D N 0.991 121.446 120.400 0.090 0.000 3.079 182 D HA -0.233 4.415 4.640 0.012 0.000 0.214 182 D C -0.326 176.027 176.300 0.087 0.000 1.145 182 D CA 0.444 54.499 54.000 0.093 0.000 0.958 182 D CB -1.713 39.157 40.800 0.117 0.000 1.117 182 D HN 0.325 nan 8.370 nan 0.000 0.416 183 F N 1.091 121.004 119.950 -0.062 0.000 2.635 183 F HA 0.177 4.712 4.527 0.012 0.000 0.379 183 F C -1.140 174.631 175.800 -0.048 0.000 1.094 183 F CA -0.329 57.618 58.000 -0.087 0.000 1.300 183 F CB 0.765 39.642 39.000 -0.205 0.000 1.035 183 F HN -0.076 nan 8.300 nan 0.000 0.581 184 P HA 0.082 nan 4.420 nan 0.000 0.254 184 P C -0.945 176.116 177.300 -0.399 0.000 1.620 184 P CA -0.076 62.344 63.100 -1.134 0.000 1.050 184 P CB -0.107 30.804 31.700 -1.315 0.000 1.539 185 N N 1.697 120.278 118.700 -0.198 0.000 2.424 185 N HA 0.169 4.916 4.740 0.012 0.000 0.257 185 N C -2.426 173.059 175.510 -0.042 0.000 1.250 185 N CA -1.458 51.536 53.050 -0.094 0.000 0.946 185 N CB -0.285 38.178 38.487 -0.039 0.000 1.175 185 N HN 0.022 nan 8.380 nan 0.000 0.477 186 P HA -0.067 nan 4.420 nan 0.000 0.260 186 P C -0.595 176.700 177.300 -0.008 0.000 1.172 186 P CA 0.477 63.510 63.100 -0.112 0.000 0.760 186 P CB -0.273 31.351 31.700 -0.127 0.000 0.773 187 Y N 3.706 124.080 120.300 0.123 0.000 2.397 187 Y HA 0.430 4.987 4.550 0.012 0.000 0.335 187 Y C -2.237 173.766 175.900 0.171 0.000 1.213 187 Y CA -3.632 54.576 58.100 0.180 0.000 1.391 187 Y CB -1.388 37.255 38.460 0.305 0.000 1.293 187 Y HN 0.330 nan 8.280 nan 0.000 0.557 188 P HA 0.066 nan 4.420 nan 0.000 0.265 188 P C -0.764 176.658 177.300 0.205 0.000 1.193 188 P CA -0.192 63.097 63.100 0.315 0.000 0.765 188 P CB 0.619 32.495 31.700 0.295 0.000 0.823 189 K N 1.143 121.591 120.400 0.081 0.000 2.180 189 K HA 0.212 4.540 4.320 0.012 0.000 0.251 189 K C 0.660 177.178 176.600 -0.136 0.000 1.014 189 K CA -0.203 56.069 56.287 -0.024 0.000 0.913 189 K CB -0.015 32.446 32.500 -0.065 0.000 1.008 189 K HN 0.347 nan 8.250 nan 0.000 0.490 190 S N -0.008 115.540 115.700 -0.254 0.000 3.581 190 S HA -0.148 4.329 4.470 0.012 0.000 0.354 190 S C -0.571 173.778 174.600 -0.418 0.000 1.059 190 S CA 0.692 58.623 58.200 -0.447 0.000 1.060 190 S CB -1.212 61.566 63.200 -0.704 0.000 0.908 190 S HN 0.605 nan 8.310 nan 0.000 0.475 191 S N 0.587 116.076 115.700 -0.351 0.000 2.648 191 S HA 0.675 5.153 4.470 0.012 0.000 0.305 191 S C -0.124 174.287 174.600 -0.314 0.000 1.094 191 S CA -0.854 57.194 58.200 -0.254 0.000 0.983 191 S CB 2.217 65.335 63.200 -0.138 0.000 1.101 191 S HN 0.445 nan 8.310 nan 0.000 0.514 192 E N 0.803 120.900 120.200 -0.172 0.000 2.621 192 E HA 0.350 4.707 4.350 0.012 0.000 0.263 192 E C -1.649 174.914 176.600 -0.063 0.000 1.033 192 E CA -0.348 55.987 56.400 -0.107 0.000 0.778 192 E CB 0.351 30.033 29.700 -0.031 0.000 1.426 192 E HN 0.633 nan 8.360 nan 0.000 0.394 193 c N 4.740 123.323 118.600 -0.030 0.000 2.330 193 c HA 0.499 5.076 4.570 0.012 0.000 0.344 193 c C 0.011 174.012 174.090 -0.148 0.000 1.273 193 c CA -0.705 55.555 56.329 -0.114 0.000 1.879 193 c CB -0.336 42.169 42.510 -0.009 0.000 2.376 193 c HN 0.631 nan 8.230 nan 0.000 0.534 194 L N 3.995 125.059 121.223 -0.266 0.000 2.316 194 L HA 0.416 4.764 4.340 0.012 0.000 0.280 194 L C -1.032 175.715 176.870 -0.205 0.000 1.006 194 L CA -0.305 54.459 54.840 -0.126 0.000 0.836 194 L CB 0.306 42.343 42.059 -0.037 0.000 1.221 194 L HN 0.649 nan 8.230 nan 0.000 0.418 195 Y N 1.221 121.637 120.300 0.194 0.000 2.331 195 Y HA 0.458 5.016 4.550 0.012 0.000 0.338 195 Y C 0.464 176.468 175.900 0.173 0.000 0.992 195 Y CA -0.690 57.551 58.100 0.234 0.000 1.121 195 Y CB 1.851 40.456 38.460 0.243 0.000 1.184 195 Y HN 0.368 nan 8.280 nan 0.000 0.469 196 T N 5.281 120.044 114.554 0.347 0.000 2.809 196 T HA 0.553 4.911 4.350 0.012 0.000 0.284 196 T C -0.325 174.506 174.700 0.218 0.000 0.992 196 T CA -0.559 61.666 62.100 0.207 0.000 0.957 196 T CB 0.473 69.420 68.868 0.131 0.000 0.942 196 T HN 0.393 nan 8.240 nan 0.000 0.439 197 I N 3.155 123.758 120.570 0.054 0.000 2.321 197 I HA 0.355 4.532 4.170 0.012 0.000 0.291 197 I C 0.232 176.340 176.117 -0.016 0.000 0.998 197 I CA -0.530 60.728 61.300 -0.071 0.000 1.227 197 I CB 1.056 38.816 38.000 -0.400 0.000 1.368 197 I HN 0.439 nan 8.210 nan 0.000 0.466 198 E N 7.985 128.209 120.200 0.039 0.000 2.279 198 E HA 0.487 4.844 4.350 0.012 0.000 0.252 198 E C -1.024 175.645 176.600 0.115 0.000 0.894 198 E CA -0.442 56.018 56.400 0.099 0.000 0.785 198 E CB 2.454 32.213 29.700 0.099 0.000 1.237 198 E HN 0.491 nan 8.360 nan 0.000 0.418 199 L N 0.720 122.051 121.223 0.180 0.000 2.335 199 L HA 0.439 4.786 4.340 0.012 0.000 0.268 199 L C 0.815 177.797 176.870 0.187 0.000 1.016 199 L CA -0.979 53.961 54.840 0.166 0.000 0.805 199 L CB 0.953 43.104 42.059 0.153 0.000 1.311 199 L HN 0.435 nan 8.230 nan 0.000 0.456 200 E N 0.811 121.155 120.200 0.241 0.000 2.408 200 E HA -0.038 4.319 4.350 0.012 0.000 0.259 200 E C -0.504 176.058 176.600 -0.063 0.000 1.110 200 E CA -0.552 55.920 56.400 0.119 0.000 0.929 200 E CB 0.872 30.720 29.700 0.248 0.000 0.971 200 E HN 0.462 nan 8.360 nan 0.000 0.438 201 E N 1.266 121.276 120.200 -0.317 0.000 2.529 201 E HA 0.044 4.401 4.350 0.012 0.000 0.259 201 E C 0.492 176.971 176.600 -0.202 0.000 0.966 201 E CA 1.743 57.929 56.400 -0.357 0.000 0.937 201 E CB 0.104 29.667 29.700 -0.229 0.000 0.923 201 E HN 0.720 nan 8.360 nan 0.000 0.468 202 G N 3.230 111.975 108.800 -0.091 0.000 2.195 202 G HA2 -0.253 3.715 3.960 0.012 0.000 0.224 202 G HA3 -0.253 3.715 3.960 0.012 0.000 0.224 202 G C -0.090 174.697 174.900 -0.189 0.000 0.990 202 G CA -0.102 44.906 45.100 -0.154 0.000 0.639 202 G HN 0.389 nan 8.290 nan 0.000 0.514 203 F N 0.971 120.966 119.950 0.076 0.000 2.375 203 F HA 0.802 5.337 4.527 0.012 0.000 0.333 203 F C 0.907 176.773 175.800 0.110 0.000 1.104 203 F CA -0.374 57.679 58.000 0.087 0.000 1.149 203 F CB 1.340 40.394 39.000 0.090 0.000 1.190 203 F HN -0.072 nan 8.300 nan 0.000 0.533 204 M N 3.131 122.906 119.600 0.293 0.000 2.253 204 M HA 0.397 4.885 4.480 0.012 0.000 0.314 204 M C -1.251 175.134 176.300 0.141 0.000 1.019 204 M CA -0.799 54.603 55.300 0.169 0.000 0.932 204 M CB 1.979 34.644 32.600 0.109 0.000 1.606 204 M HN 0.126 nan 8.290 nan 0.000 0.430 205 V N 4.115 124.084 119.914 0.091 0.000 2.432 205 V HA 0.272 4.399 4.120 0.012 0.000 0.271 205 V C -0.128 175.992 176.094 0.044 0.000 1.046 205 V CA -0.674 61.665 62.300 0.065 0.000 0.945 205 V CB 0.683 32.500 31.823 -0.010 0.000 0.992 205 V HN 0.740 nan 8.190 nan 0.000 0.471 206 N N 5.184 123.919 118.700 0.057 0.000 2.430 206 N HA 0.635 5.382 4.740 0.012 0.000 0.292 206 N C -0.820 174.695 175.510 0.007 0.000 1.051 206 N CA -0.398 52.666 53.050 0.024 0.000 0.917 206 N CB 2.087 40.586 38.487 0.020 0.000 1.164 206 N HN 0.507 nan 8.380 nan 0.000 0.484 207 L N 1.103 122.303 121.223 -0.039 0.000 2.334 207 L HA 0.531 4.878 4.340 0.012 0.000 0.276 207 L C -0.030 176.758 176.870 -0.138 0.000 1.014 207 L CA -0.661 54.111 54.840 -0.113 0.000 0.815 207 L CB 1.787 43.748 42.059 -0.163 0.000 1.268 207 L HN 0.408 nan 8.230 nan 0.000 0.428 208 Q N 2.464 122.134 119.800 -0.217 0.000 2.309 208 Q HA 0.413 4.760 4.340 0.012 0.000 0.254 208 Q C -1.655 174.216 176.000 -0.215 0.000 0.938 208 Q CA -0.468 55.246 55.803 -0.148 0.000 0.789 208 Q CB 1.396 30.081 28.738 -0.088 0.000 1.313 208 Q HN 0.416 nan 8.270 nan 0.000 0.438 209 F N 2.519 122.403 119.950 -0.109 0.000 2.459 209 F HA 0.297 4.832 4.527 0.012 0.000 0.346 209 F C 0.895 176.670 175.800 -0.042 0.000 1.128 209 F CA 0.519 58.475 58.000 -0.074 0.000 1.268 209 F CB 0.802 39.726 39.000 -0.128 0.000 1.161 209 F HN 0.524 nan 8.300 nan 0.000 0.583 210 E N 0.442 120.744 120.200 0.171 0.000 2.433 210 E HA 0.405 4.762 4.350 0.012 0.000 0.278 210 E C -1.301 175.406 176.600 0.178 0.000 0.976 210 E CA -1.054 55.418 56.400 0.121 0.000 0.793 210 E CB 1.979 31.705 29.700 0.043 0.000 1.311 210 E HN 0.504 nan 8.360 nan 0.000 0.460 211 D N -0.440 120.064 120.400 0.174 0.000 3.395 211 D HA -0.245 4.402 4.640 0.012 0.000 0.238 211 D C 0.160 176.646 176.300 0.310 0.000 1.741 211 D CA 1.261 55.404 54.000 0.238 0.000 1.135 211 D CB -0.711 40.282 40.800 0.322 0.000 0.767 211 D HN 0.572 nan 8.370 nan 0.000 0.934 212 I N 0.328 121.135 120.570 0.394 0.000 2.683 212 I HA 0.059 4.236 4.170 0.012 0.000 0.286 212 I C 0.405 176.822 176.117 0.499 0.000 1.175 212 I CA 0.392 61.913 61.300 0.368 0.000 1.429 212 I CB -0.017 38.126 38.000 0.238 0.000 1.371 212 I HN 0.194 nan 8.210 nan 0.000 0.569 213 F N 6.761 126.851 119.950 0.234 0.000 2.496 213 F HA 0.379 4.913 4.527 0.012 0.000 0.341 213 F C -0.752 175.166 175.800 0.195 0.000 1.134 213 F CA -0.567 57.561 58.000 0.213 0.000 0.968 213 F CB 0.957 40.002 39.000 0.075 0.000 1.205 213 F HN 0.350 nan 8.300 nan 0.000 0.436 214 D N 7.429 127.777 120.400 -0.087 0.000 2.337 214 D HA 0.314 4.961 4.640 0.012 0.000 0.238 214 D C -1.390 174.972 176.300 0.103 0.000 1.331 214 D CA -0.001 54.036 54.000 0.063 0.000 0.967 214 D CB 0.595 41.473 40.800 0.129 0.000 1.382 214 D HN 0.427 nan 8.370 nan 0.000 0.549 215 I N 1.791 122.391 120.570 0.050 0.000 2.436 215 I HA 0.272 4.449 4.170 0.012 0.000 0.289 215 I C 0.624 176.919 176.117 0.296 0.000 1.010 215 I CA -1.039 60.407 61.300 0.243 0.000 1.098 215 I CB 2.012 40.076 38.000 0.105 0.000 1.266 215 I HN 0.239 nan 8.210 nan 0.000 0.434 216 E N 5.516 125.938 120.200 0.369 0.000 2.608 216 E HA -0.081 4.277 4.350 0.012 0.000 0.259 216 E C -1.059 175.765 176.600 0.373 0.000 0.951 216 E CA 0.504 57.094 56.400 0.317 0.000 0.945 216 E CB 0.604 30.480 29.700 0.292 0.000 0.916 216 E HN 0.624 nan 8.360 nan 0.000 0.477 217 D N 2.697 123.304 120.400 0.346 0.000 2.732 217 D HA 0.257 4.904 4.640 0.012 0.000 0.292 217 D C -1.049 175.478 176.300 0.378 0.000 1.135 217 D CA -0.558 53.642 54.000 0.334 0.000 1.071 217 D CB 0.902 41.844 40.800 0.238 0.000 1.457 217 D HN 0.450 nan 8.370 nan 0.000 0.547 218 H N -0.689 118.472 119.070 0.152 0.000 2.717 218 H HA 0.310 4.873 4.556 0.012 0.000 0.366 218 H C -1.944 173.429 175.328 0.075 0.000 1.132 218 H CA -1.768 54.353 56.048 0.123 0.000 1.180 218 H CB 2.619 32.369 29.762 -0.021 0.000 1.678 218 H HN 0.172 nan 8.280 nan 0.000 0.537 219 P HA -0.054 nan 4.420 nan 0.000 0.223 219 P C 0.444 177.785 177.300 0.068 0.000 1.151 219 P CA 0.986 64.052 63.100 -0.056 0.000 0.787 219 P CB 0.780 32.400 31.700 -0.133 0.000 0.788 220 E N -0.786 119.572 120.200 0.263 0.000 2.332 220 E HA 0.128 4.485 4.350 0.012 0.000 0.202 220 E C 0.538 177.240 176.600 0.171 0.000 0.877 220 E CA 0.271 56.808 56.400 0.227 0.000 0.979 220 E CB 0.381 30.229 29.700 0.247 0.000 0.969 220 E HN 0.066 nan 8.360 nan 0.000 0.495 221 V N 5.149 125.189 119.914 0.210 0.000 2.435 221 V HA 0.242 4.369 4.120 0.012 0.000 0.290 221 V C -2.369 173.706 176.094 -0.033 0.000 1.030 221 V CA -1.992 60.275 62.300 -0.054 0.000 0.881 221 V CB 1.598 33.223 31.823 -0.331 0.000 0.983 221 V HN 0.008 nan 8.190 nan 0.000 0.445 222 P HA 0.089 nan 4.420 nan 0.000 0.264 222 P C 0.089 177.338 177.300 -0.085 0.000 1.229 222 P CA -0.045 63.024 63.100 -0.051 0.000 0.780 222 P CB -0.046 31.609 31.700 -0.075 0.000 0.808 223 c N 5.072 123.660 118.600 -0.021 0.000 2.977 223 c HA -0.119 4.459 4.570 0.012 0.000 0.252 223 c C -0.230 173.821 174.090 -0.065 0.000 1.310 223 c CA -0.119 56.222 56.329 0.020 0.000 2.393 223 c CB -2.539 40.010 42.510 0.065 0.000 1.512 223 c HN 0.558 nan 8.230 nan 0.000 0.453 224 P HA -0.002 nan 4.420 nan 0.000 0.240 224 P C 0.751 177.926 177.300 -0.208 0.000 1.190 224 P CA 1.423 64.306 63.100 -0.361 0.000 0.781 224 P CB 0.204 31.494 31.700 -0.683 0.000 0.931 225 Y N -0.091 120.334 120.300 0.208 0.000 2.687 225 Y HA 0.278 4.835 4.550 0.012 0.000 0.246 225 Y C 0.953 177.022 175.900 0.281 0.000 1.061 225 Y CA 0.012 58.244 58.100 0.220 0.000 1.400 225 Y CB -0.778 37.792 38.460 0.183 0.000 1.325 225 Y HN -0.192 nan 8.280 nan 0.000 0.498 226 D N -0.829 119.840 120.400 0.448 0.000 2.350 226 D HA 0.458 5.106 4.640 0.012 0.000 0.238 226 D C -1.237 175.268 176.300 0.343 0.000 0.989 226 D CA -0.246 53.901 54.000 0.244 0.000 0.921 226 D CB 2.276 43.217 40.800 0.236 0.000 1.297 226 D HN 0.216 nan 8.370 nan 0.000 0.490 227 Y N -2.431 118.003 120.300 0.223 0.000 2.687 227 Y HA 0.501 5.059 4.550 0.012 0.000 0.338 227 Y C -1.862 174.229 175.900 0.318 0.000 1.189 227 Y CA -1.211 57.027 58.100 0.230 0.000 1.097 227 Y CB 0.552 39.075 38.460 0.104 0.000 1.342 227 Y HN 0.221 nan 8.280 nan 0.000 0.461 228 I N 2.732 123.576 120.570 0.457 0.000 2.377 228 I HA 0.481 4.658 4.170 0.012 0.000 0.293 228 I C -0.656 175.657 176.117 0.327 0.000 0.987 228 I CA -0.873 60.635 61.300 0.347 0.000 1.185 228 I CB 1.918 39.987 38.000 0.115 0.000 1.341 228 I HN 0.560 nan 8.210 nan 0.000 0.455 229 K N 6.499 127.070 120.400 0.286 0.000 2.259 229 K HA 0.706 5.033 4.320 0.012 0.000 0.249 229 K C -1.127 175.569 176.600 0.161 0.000 0.942 229 K CA -0.612 55.763 56.287 0.146 0.000 0.816 229 K CB 2.658 35.233 32.500 0.125 0.000 1.155 229 K HN 0.456 nan 8.250 nan 0.000 0.428 230 I N 2.568 123.221 120.570 0.138 0.000 2.439 230 I HA 0.231 4.409 4.170 0.012 0.000 0.283 230 I C -0.640 175.523 176.117 0.077 0.000 1.023 230 I CA -0.721 60.657 61.300 0.130 0.000 1.100 230 I CB 1.715 39.823 38.000 0.179 0.000 1.238 230 I HN 0.390 nan 8.210 nan 0.000 0.445 231 K N 6.570 127.004 120.400 0.056 0.000 2.248 231 K HA 0.582 4.910 4.320 0.012 0.000 0.281 231 K C -1.250 175.357 176.600 0.013 0.000 1.054 231 K CA -0.413 55.891 56.287 0.029 0.000 0.903 231 K CB 1.668 34.184 32.500 0.026 0.000 1.077 231 K HN 0.441 nan 8.250 nan 0.000 0.474 232 V N 4.860 124.776 119.914 0.003 0.000 2.577 232 V HA 0.702 4.829 4.120 0.012 0.000 0.303 232 V C 0.187 176.268 176.094 -0.022 0.000 1.042 232 V CA 0.723 63.013 62.300 -0.017 0.000 0.872 232 V CB 0.594 32.410 31.823 -0.012 0.000 0.998 232 V HN 1.134 nan 8.190 nan 0.000 0.423 233 G N 7.666 116.442 108.800 -0.040 0.000 2.564 233 G HA2 -0.186 3.782 3.960 0.012 0.000 0.273 233 G HA3 -0.186 3.782 3.960 0.012 0.000 0.273 233 G C -1.693 173.196 174.900 -0.019 0.000 1.242 233 G CA 0.184 45.264 45.100 -0.033 0.000 0.951 233 G HN 0.993 nan 8.290 nan 0.000 0.564 234 P HA 0.278 nan 4.420 nan 0.000 0.244 234 P C -0.146 177.148 177.300 -0.011 0.000 1.632 234 P CA 0.628 63.722 63.100 -0.010 0.000 0.944 234 P CB 0.135 31.830 31.700 -0.008 0.000 1.569 235 K N 0.165 120.559 120.400 -0.010 0.000 2.468 235 K HA 0.432 4.760 4.320 0.012 0.000 0.252 235 K C -1.426 175.170 176.600 -0.008 0.000 0.932 235 K CA -0.801 55.480 56.287 -0.011 0.000 0.794 235 K CB 2.692 35.188 32.500 -0.007 0.000 1.241 235 K HN -0.295 nan 8.250 nan 0.000 0.428 236 V N 5.401 125.304 119.914 -0.019 0.000 2.398 236 V HA 0.394 4.521 4.120 0.012 0.000 0.286 236 V C -0.114 175.955 176.094 -0.042 0.000 1.026 236 V CA -0.867 61.419 62.300 -0.023 0.000 0.868 236 V CB 1.258 33.057 31.823 -0.040 0.000 0.982 236 V HN 0.655 nan 8.190 nan 0.000 0.443 237 L N 4.616 125.832 121.223 -0.013 0.000 2.325 237 L HA 0.923 5.271 4.340 0.012 0.000 0.279 237 L C 0.897 177.590 176.870 -0.295 0.000 1.054 237 L CA 0.317 55.141 54.840 -0.027 0.000 0.804 237 L CB 1.313 43.485 42.059 0.189 0.000 1.200 237 L HN 0.956 nan 8.230 nan 0.000 0.436 238 G N 2.616 110.969 108.800 -0.746 0.000 2.396 238 G HA2 -0.084 3.883 3.960 0.012 0.000 0.254 238 G HA3 -0.084 3.883 3.960 0.012 0.000 0.254 238 G C -2.948 171.567 174.900 -0.641 0.000 1.248 238 G CA -0.889 43.398 45.100 -1.353 0.000 1.033 238 G HN 0.516 nan 8.290 nan 0.000 0.502 239 P HA 0.623 nan 4.420 nan 0.000 0.274 239 P C -0.998 176.004 177.300 -0.497 0.000 1.231 239 P CA -0.051 62.766 63.100 -0.472 0.000 0.790 239 P CB 0.392 31.859 31.700 -0.388 0.000 0.951 240 F N 0.922 120.926 119.950 0.090 0.000 2.495 240 F HA 0.495 5.029 4.527 0.012 0.000 0.327 240 F C 0.885 176.802 175.800 0.194 0.000 1.103 240 F CA -0.250 57.800 58.000 0.084 0.000 0.949 240 F CB 1.524 40.522 39.000 -0.003 0.000 1.142 240 F HN 0.538 nan 8.300 nan 0.000 0.457 241 c N 0.405 119.249 118.600 0.407 0.000 3.293 241 c HA 1.015 5.592 4.570 0.012 0.000 0.362 241 c C 0.168 174.502 174.090 0.407 0.000 1.539 241 c CA -0.464 56.091 56.329 0.377 0.000 1.201 241 c CB 1.212 43.907 42.510 0.308 0.000 1.770 241 c HN 1.526 nan 8.230 nan 0.000 0.440 242 G N 0.449 109.453 108.800 0.340 0.000 2.548 242 G HA2 -0.024 3.943 3.960 0.012 0.000 0.208 242 G HA3 -0.024 3.943 3.960 0.012 0.000 0.208 242 G C -0.312 174.807 174.900 0.366 0.000 1.308 242 G CA 0.360 45.641 45.100 0.301 0.000 0.924 242 G HN 1.046 nan 8.290 nan 0.000 0.540 243 E N -0.069 120.305 120.200 0.290 0.000 2.481 243 E HA 0.228 4.585 4.350 0.012 0.000 0.198 243 E C 0.639 177.404 176.600 0.275 0.000 1.027 243 E CA 0.389 56.960 56.400 0.285 0.000 0.900 243 E CB 0.570 30.370 29.700 0.166 0.000 0.993 243 E HN 0.364 nan 8.360 nan 0.000 0.482 244 K N 1.286 121.786 120.400 0.166 0.000 2.450 244 K HA 0.453 4.781 4.320 0.012 0.000 0.257 244 K C -0.929 175.347 176.600 -0.541 0.000 0.953 244 K CA -0.479 55.755 56.287 -0.089 0.000 0.844 244 K CB 1.357 33.818 32.500 -0.065 0.000 1.103 244 K HN -0.014 nan 8.250 nan 0.000 0.429 245 A N 5.232 127.497 122.820 -0.925 0.000 2.445 245 A HA 0.399 4.726 4.320 0.012 0.000 0.242 245 A C -2.079 174.914 177.584 -0.985 0.000 1.075 245 A CA -1.011 50.007 52.037 -1.698 0.000 0.777 245 A CB -0.478 17.786 19.000 -1.227 0.000 1.013 245 A HN 0.680 nan 8.150 nan 0.000 0.493 246 P HA 0.111 nan 4.420 nan 0.000 0.270 246 P C -0.287 176.755 177.300 -0.431 0.000 1.223 246 P CA -0.207 62.447 63.100 -0.744 0.000 0.785 246 P CB 0.396 31.367 31.700 -1.215 0.000 0.923 247 E N 1.479 121.523 120.200 -0.259 0.000 2.422 247 E HA 0.107 4.464 4.350 0.012 0.000 0.260 247 E C -1.913 174.632 176.600 -0.092 0.000 1.108 247 E CA -1.350 54.967 56.400 -0.139 0.000 0.943 247 E CB -1.080 28.566 29.700 -0.091 0.000 0.961 247 E HN 0.355 nan 8.360 nan 0.000 0.443 248 P HA 0.017 nan 4.420 nan 0.000 0.265 248 P C -0.408 176.876 177.300 -0.028 0.000 1.187 248 P CA 0.657 63.741 63.100 -0.026 0.000 0.766 248 P CB 0.288 31.973 31.700 -0.025 0.000 0.820 249 I N 1.834 122.390 120.570 -0.024 0.000 2.355 249 I HA 0.140 4.317 4.170 0.012 0.000 0.288 249 I C 0.012 176.125 176.117 -0.007 0.000 0.999 249 I CA -0.226 61.067 61.300 -0.012 0.000 1.163 249 I CB 1.215 39.214 38.000 -0.002 0.000 1.316 249 I HN 0.151 nan 8.210 nan 0.000 0.454 250 S N 4.434 120.135 115.700 0.002 0.000 2.404 250 S HA 0.258 4.735 4.470 0.012 0.000 0.309 250 S C 0.382 174.990 174.600 0.013 0.000 1.076 250 S CA -0.707 57.499 58.200 0.009 0.000 1.095 250 S CB 0.546 63.752 63.200 0.010 0.000 0.972 250 S HN 0.752 nan 8.310 nan 0.000 0.484 251 T N 1.362 115.924 114.554 0.014 0.000 2.847 251 T HA 0.311 4.669 4.350 0.012 0.000 0.279 251 T C 0.299 175.011 174.700 0.020 0.000 0.984 251 T CA -0.708 61.399 62.100 0.012 0.000 0.988 251 T CB 0.685 69.552 68.868 -0.001 0.000 1.040 251 T HN 0.347 nan 8.240 nan 0.000 0.528 252 Q N 0.613 120.422 119.800 0.015 0.000 2.206 252 Q HA 0.359 4.707 4.340 0.012 0.000 0.265 252 Q C -0.193 175.820 176.000 0.022 0.000 0.866 252 Q CA -0.160 55.658 55.803 0.024 0.000 1.073 252 Q CB 0.631 29.379 28.738 0.017 0.000 1.165 252 Q HN 0.639 nan 8.270 nan 0.000 0.465 253 S N -0.165 115.540 115.700 0.008 0.000 2.542 253 S HA 0.344 4.821 4.470 0.012 0.000 0.293 253 S C 0.317 174.911 174.600 -0.010 0.000 1.089 253 S CA -0.535 57.633 58.200 -0.053 0.000 0.961 253 S CB 0.628 63.762 63.200 -0.109 0.000 1.062 253 S HN 0.523 nan 8.310 nan 0.000 0.483 254 H N 1.018 120.128 119.070 0.066 0.000 2.548 254 H HA 0.439 5.002 4.556 0.012 0.000 0.265 254 H C 0.356 175.713 175.328 0.047 0.000 0.969 254 H CA 0.354 56.460 56.048 0.097 0.000 1.155 254 H CB -0.059 29.785 29.762 0.137 0.000 1.394 254 H HN 0.343 nan 8.280 nan 0.000 0.570 255 S N -0.114 115.429 115.700 -0.261 0.000 2.547 255 S HA 0.685 5.163 4.470 0.012 0.000 0.281 255 S C -1.140 173.392 174.600 -0.114 0.000 1.118 255 S CA -0.765 57.356 58.200 -0.132 0.000 0.947 255 S CB 2.366 65.485 63.200 -0.135 0.000 1.053 255 S HN 0.091 nan 8.310 nan 0.000 0.482 256 V N 2.718 122.588 119.914 -0.073 0.000 2.808 256 V HA 0.618 4.746 4.120 0.012 0.000 0.308 256 V C -1.222 174.866 176.094 -0.010 0.000 1.099 256 V CA -0.724 61.544 62.300 -0.054 0.000 0.920 256 V CB 1.821 33.593 31.823 -0.084 0.000 1.014 256 V HN 0.969 nan 8.190 nan 0.000 0.425 257 L N 5.509 126.745 121.223 0.021 0.000 2.313 257 L HA 0.729 5.077 4.340 0.012 0.000 0.283 257 L C -0.880 176.049 176.870 0.098 0.000 1.013 257 L CA 0.131 55.012 54.840 0.068 0.000 0.816 257 L CB 1.338 43.436 42.059 0.064 0.000 1.236 257 L HN 0.581 nan 8.230 nan 0.000 0.419 258 I N 6.040 126.709 120.570 0.165 0.000 2.362 258 I HA 0.381 4.558 4.170 0.012 0.000 0.289 258 I C -0.720 175.586 176.117 0.315 0.000 0.994 258 I CA -0.397 61.031 61.300 0.213 0.000 1.158 258 I CB 1.686 39.802 38.000 0.194 0.000 1.315 258 I HN 0.529 nan 8.210 nan 0.000 0.451 259 L N 7.004 128.385 121.223 0.264 0.000 2.296 259 L HA 0.557 4.904 4.340 0.012 0.000 0.286 259 L C -1.471 175.621 176.870 0.370 0.000 1.023 259 L CA -0.514 54.491 54.840 0.276 0.000 0.812 259 L CB 1.218 43.399 42.059 0.203 0.000 1.223 259 L HN 0.472 nan 8.230 nan 0.000 0.421 260 F N 5.583 125.661 119.950 0.214 0.000 2.427 260 F HA 0.399 4.934 4.527 0.012 0.000 0.348 260 F C -0.809 174.995 175.800 0.006 0.000 1.125 260 F CA -0.527 57.576 58.000 0.171 0.000 0.989 260 F CB 0.635 39.925 39.000 0.484 0.000 1.165 260 F HN 0.506 nan 8.300 nan 0.000 0.442 261 H N 4.533 123.156 119.070 -0.746 0.000 2.459 261 H HA 0.565 5.129 4.556 0.012 0.000 0.332 261 H C -1.253 173.481 175.328 -0.989 0.000 1.094 261 H CA -0.198 55.330 56.048 -0.868 0.000 1.224 261 H CB 1.789 30.890 29.762 -1.103 0.000 1.449 261 H HN 0.659 nan 8.280 nan 0.000 0.484 262 S N 3.803 118.824 115.700 -1.133 0.000 2.521 262 S HA 0.280 4.757 4.470 0.012 0.000 0.295 262 S C -0.455 173.808 174.600 -0.561 0.000 1.098 262 S CA -1.024 56.777 58.200 -0.665 0.000 0.999 262 S CB 2.250 65.219 63.200 -0.384 0.000 1.034 262 S HN 0.725 nan 8.310 nan 0.000 0.483 263 D N 1.121 121.405 120.400 -0.195 0.000 2.469 263 D HA 0.161 4.809 4.640 0.012 0.000 0.278 263 D C 0.731 176.984 176.300 -0.078 0.000 1.231 263 D CA -0.623 53.329 54.000 -0.079 0.000 1.075 263 D CB -0.026 40.849 40.800 0.126 0.000 1.121 263 D HN 0.530 nan 8.370 nan 0.000 0.571 264 N N -1.439 117.241 118.700 -0.034 0.000 2.362 264 N HA 0.028 4.775 4.740 0.012 0.000 0.204 264 N C -0.704 174.782 175.510 -0.040 0.000 1.166 264 N CA -0.394 52.632 53.050 -0.040 0.000 0.831 264 N CB -0.122 38.370 38.487 0.008 0.000 1.008 264 N HN 0.266 nan 8.380 nan 0.000 0.472 265 S N -1.549 114.121 115.700 -0.049 0.000 2.537 265 S HA 0.709 5.187 4.470 0.012 0.000 0.270 265 S C -0.606 173.943 174.600 -0.085 0.000 1.142 265 S CA 0.127 58.283 58.200 -0.072 0.000 0.870 265 S CB 1.039 64.181 63.200 -0.096 0.000 1.112 265 S HN 0.886 nan 8.310 nan 0.000 0.466 266 G N 2.667 111.409 108.800 -0.096 0.000 2.570 266 G HA2 0.091 4.058 3.960 0.012 0.000 0.686 266 G HA3 0.091 4.058 3.960 0.012 0.000 0.686 266 G C -0.869 173.939 174.900 -0.153 0.000 1.257 266 G CA -0.328 44.705 45.100 -0.111 0.000 0.846 266 G HN 0.611 nan 8.290 nan 0.000 0.627 267 E N 0.390 120.490 120.200 -0.168 0.000 2.968 267 E HA 0.086 4.443 4.350 0.012 0.000 0.202 267 E C 0.576 177.024 176.600 -0.253 0.000 0.979 267 E CA -0.523 55.756 56.400 -0.201 0.000 1.192 267 E CB 0.066 29.691 29.700 -0.125 0.000 1.059 267 E HN 0.549 nan 8.360 nan 0.000 0.470 268 N N 1.280 119.782 118.700 -0.330 0.000 2.395 268 N HA 0.035 4.782 4.740 0.012 0.000 0.246 268 N C 1.054 176.408 175.510 -0.260 0.000 1.246 268 N CA 0.329 53.244 53.050 -0.224 0.000 0.879 268 N CB 1.064 39.546 38.487 -0.008 0.000 1.098 268 N HN 0.107 nan 8.380 nan 0.000 0.444 269 R N 1.227 121.727 120.500 0.000 0.000 2.240 269 R HA 0.070 4.418 4.340 0.012 0.000 0.203 269 R C 1.317 177.785 176.300 0.281 0.000 1.011 269 R CA 0.473 56.600 56.100 0.045 0.000 1.007 269 R CB -0.041 30.242 30.300 -0.028 0.000 0.911 269 R HN 0.867 nan 8.270 nan 0.000 0.468 270 G N 1.129 110.212 108.800 0.472 0.000 2.475 270 G HA2 -0.212 3.755 3.960 0.012 0.000 0.223 270 G HA3 -0.212 3.755 3.960 0.012 0.000 0.223 270 G C -1.217 173.826 174.900 0.239 0.000 1.201 270 G CA -0.202 45.137 45.100 0.399 0.000 0.962 270 G HN 0.301 nan 8.290 nan 0.000 0.586 271 W N -0.578 120.706 121.300 -0.027 0.000 3.059 271 W HA 0.796 5.463 4.660 0.012 0.000 0.329 271 W C -0.843 175.215 176.519 -0.769 0.000 1.246 271 W CA -0.739 56.453 57.345 -0.255 0.000 1.190 271 W CB 1.233 30.539 29.460 -0.257 0.000 1.423 271 W HN 1.138 nan 8.180 nan 0.000 0.571 272 R N 2.046 122.385 120.500 -0.269 0.000 2.604 272 R HA 0.654 5.001 4.340 0.012 0.000 0.281 272 R C -1.908 174.353 176.300 -0.065 0.000 1.020 272 R CA -0.556 55.241 56.100 -0.504 0.000 0.899 272 R CB 2.218 31.971 30.300 -0.913 0.000 1.205 272 R HN 0.633 nan 8.270 nan 0.000 0.450 273 L N 0.396 121.498 121.223 -0.201 0.000 2.376 273 L HA 0.760 5.107 4.340 0.012 0.000 0.258 273 L C -0.942 175.758 176.870 -0.283 0.000 1.013 273 L CA -0.616 53.993 54.840 -0.384 0.000 0.822 273 L CB 2.290 43.835 42.059 -0.857 0.000 1.388 273 L HN 0.677 nan 8.230 nan 0.000 0.413 274 S N 0.235 115.782 115.700 -0.254 0.000 2.532 274 S HA 0.856 5.334 4.470 0.012 0.000 0.301 274 S C -0.885 173.612 174.600 -0.170 0.000 1.083 274 S CA -0.538 57.528 58.200 -0.223 0.000 1.025 274 S CB 1.284 64.368 63.200 -0.193 0.000 1.056 274 S HN 1.050 nan 8.310 nan 0.000 0.494 275 Y N -0.079 120.098 120.300 -0.205 0.000 2.562 275 Y HA 0.862 5.419 4.550 0.012 0.000 0.343 275 Y C -0.668 175.162 175.900 -0.116 0.000 1.025 275 Y CA -1.347 56.651 58.100 -0.170 0.000 1.082 275 Y CB 1.456 39.804 38.460 -0.186 0.000 1.264 275 Y HN 0.792 nan 8.280 nan 0.000 0.478 276 R N 1.709 122.264 120.500 0.092 0.000 2.564 276 R HA 0.730 5.078 4.340 0.012 0.000 0.284 276 R C -1.520 174.854 176.300 0.123 0.000 1.031 276 R CA -1.041 55.071 56.100 0.020 0.000 0.904 276 R CB 2.269 32.547 30.300 -0.037 0.000 1.199 276 R HN 0.966 nan 8.270 nan 0.000 0.443 277 A N 2.394 125.273 122.820 0.099 0.000 2.279 277 A HA 0.660 4.987 4.320 0.012 0.000 0.306 277 A C 0.204 177.869 177.584 0.135 0.000 1.300 277 A CA -0.292 51.800 52.037 0.092 0.000 0.925 277 A CB 0.479 19.425 19.000 -0.090 0.000 1.152 277 A HN 0.799 nan 8.150 nan 0.000 0.544 278 A N 0.000 122.929 122.820 0.182 0.000 2.254 278 A HA 0.000 4.327 4.320 0.012 0.000 0.244 278 A CA 0.000 52.148 52.037 0.185 0.000 0.836 278 A CB 0.000 19.067 19.000 0.112 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486