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 1tgs_1_Z DATA FIRST_RESID 14 DATA SEQUENCE DKIVGGYTcG ANTVPYQVSL NXXSGYHFcG GSLINSQWVV SAAHcYKSGI DATA SEQUENCE QVRLXGEDNI NVVEGNEQFI SASKSIVHPS YNSNTLNNDI MLIKLKSAAS DATA SEQUENCE LNSRVASISL PTXScASXAG TQcLISGWGN TKSSGTSYPD VLKcLKAPIL DATA SEQUENCE SDSScKSAYP GQITSNMFcA YLEGKDScQG DSGGPVVcSG KXXXXLQGIV DATA SEQUENCE SWGSXGcQKN KPGVYTKVcN YVSWIKQTIA SN 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.320 176.300 0.034 0.000 2.045 14 D CA 0.000 54.015 54.000 0.025 0.000 0.868 14 D CB 0.000 40.814 40.800 0.023 0.000 0.688 15 K N 0.313 120.738 120.400 0.041 0.000 2.439 15 K HA 0.141 4.473 4.320 0.020 0.000 0.197 15 K C 1.473 178.089 176.600 0.026 0.000 1.041 15 K CA 0.874 57.195 56.287 0.056 0.000 0.970 15 K CB -0.212 32.335 32.500 0.079 0.000 0.773 15 K HN 0.352 nan 8.250 nan 0.000 0.479 16 I N -2.403 118.171 120.570 0.007 0.000 3.637 16 I HA 0.140 4.322 4.170 0.020 0.000 0.342 16 I C -0.284 175.821 176.117 -0.020 0.000 1.545 16 I CA -0.695 60.590 61.300 -0.026 0.000 1.126 16 I CB 0.393 38.367 38.000 -0.044 0.000 1.375 16 I HN -0.276 nan 8.210 nan 0.000 0.467 17 V N 1.609 121.525 119.914 0.004 0.000 5.325 17 V HA -0.301 3.831 4.120 0.020 0.000 0.291 17 V C 1.556 177.660 176.094 0.015 0.000 0.541 17 V CA 0.980 63.290 62.300 0.016 0.000 0.687 17 V CB -2.518 29.317 31.823 0.021 0.000 0.491 17 V HN 1.168 nan 8.190 nan 0.000 1.145 18 G N -2.083 106.724 108.800 0.011 0.000 2.179 18 G HA2 -0.059 3.913 3.960 0.020 0.000 0.260 18 G HA3 -0.059 3.913 3.960 0.020 0.000 0.260 18 G C 0.814 175.725 174.900 0.018 0.000 0.977 18 G CA 0.432 45.538 45.100 0.009 0.000 0.641 18 G HN 2.017 nan 8.290 nan 0.000 0.533 19 G N -0.499 108.298 108.800 -0.005 0.000 2.531 19 G HA2 0.749 4.720 3.960 0.020 0.000 0.253 19 G HA3 0.749 4.720 3.960 0.020 0.000 0.253 19 G C -0.221 174.695 174.900 0.027 0.000 1.439 19 G CA -0.243 44.833 45.100 -0.039 0.000 1.056 19 G HN 1.331 nan 8.290 nan 0.000 0.555 20 Y N -2.119 118.165 120.300 -0.027 0.000 2.553 20 Y HA 0.654 5.214 4.550 0.017 0.000 0.347 20 Y C 0.208 176.081 175.900 -0.045 0.000 1.019 20 Y CA -1.115 56.967 58.100 -0.030 0.000 1.032 20 Y CB 0.731 39.176 38.460 -0.025 0.000 1.284 20 Y HN 0.687 nan 8.280 nan 0.000 0.466 21 T N 0.060 114.660 114.554 0.077 0.000 2.898 21 T HA 0.576 4.938 4.350 0.020 0.000 0.301 21 T C 0.027 174.750 174.700 0.039 0.000 1.049 21 T CA -0.051 62.042 62.100 -0.011 0.000 1.095 21 T CB 0.340 69.215 68.868 0.012 0.000 0.976 21 T HN 1.387 nan 8.240 nan 0.000 0.539 22 c N 0.443 119.005 118.600 -0.063 0.000 3.239 22 c HA 0.981 5.563 4.570 0.020 0.000 0.317 22 c C 0.430 174.472 174.090 -0.081 0.000 1.310 22 c CA -0.588 55.723 56.329 -0.030 0.000 1.371 22 c CB 1.067 43.538 42.510 -0.064 0.000 1.714 22 c HN 1.291 nan 8.230 nan 0.000 0.473 23 G N -0.252 108.517 108.800 -0.052 0.000 2.537 23 G HA2 0.654 4.626 3.960 0.020 0.000 0.323 23 G HA3 0.654 4.626 3.960 0.020 0.000 0.323 23 G C 0.764 175.617 174.900 -0.079 0.000 1.207 23 G CA -0.209 44.861 45.100 -0.051 0.000 0.976 23 G HN 1.787 nan 8.290 nan 0.000 0.487 24 A N 0.201 122.991 122.820 -0.051 0.000 2.019 24 A HA -0.093 4.239 4.320 0.020 0.000 0.219 24 A C 2.140 179.683 177.584 -0.068 0.000 1.164 24 A CA 1.649 53.652 52.037 -0.057 0.000 0.644 24 A CB -0.380 18.628 19.000 0.014 0.000 0.805 24 A HN 0.540 nan 8.150 nan 0.000 0.449 25 N N -0.205 118.471 118.700 -0.040 0.000 2.188 25 N HA -0.098 4.654 4.740 0.020 0.000 0.184 25 N C 1.631 177.116 175.510 -0.041 0.000 1.018 25 N CA 1.878 54.911 53.050 -0.029 0.000 0.858 25 N CB -0.573 37.909 38.487 -0.009 0.000 0.989 25 N HN 0.509 nan 8.380 nan 0.000 0.426 26 T N 0.327 114.849 114.554 -0.053 0.000 2.812 26 T HA -0.024 4.338 4.350 0.020 0.000 0.264 26 T C 1.196 175.831 174.700 -0.109 0.000 1.042 26 T CA 0.880 62.954 62.100 -0.043 0.000 1.140 26 T CB 0.026 68.886 68.868 -0.013 0.000 0.870 26 T HN 0.188 nan 8.240 nan 0.000 0.445 27 V N -0.207 119.557 119.914 -0.250 0.000 2.361 27 V HA 0.395 4.527 4.120 0.020 0.000 0.252 27 V C -2.463 173.214 176.094 -0.695 0.000 0.986 27 V CA -1.926 60.009 62.300 -0.609 0.000 1.033 27 V CB 0.901 32.394 31.823 -0.550 0.000 1.282 27 V HN 0.048 nan 8.190 nan 0.000 0.514 28 P HA -0.038 nan 4.420 nan 0.000 0.237 28 P C 0.902 178.109 177.300 -0.155 0.000 1.178 28 P CA 0.977 63.954 63.100 -0.205 0.000 0.766 28 P CB -0.178 31.495 31.700 -0.045 0.000 0.876 29 Y N -1.635 118.685 120.300 0.032 0.000 2.482 29 Y HA 0.346 4.909 4.550 0.023 0.000 0.270 29 Y C 1.112 177.044 175.900 0.053 0.000 1.152 29 Y CA -1.097 57.029 58.100 0.043 0.000 1.292 29 Y CB -1.351 37.131 38.460 0.036 0.000 1.070 29 Y HN -0.163 nan 8.280 nan 0.000 0.528 30 Q N 2.784 122.467 119.800 -0.194 0.000 2.313 30 Q HA 0.413 4.765 4.340 0.020 0.000 0.266 30 Q C -0.448 175.631 176.000 0.131 0.000 0.989 30 Q CA -0.311 55.477 55.803 -0.025 0.000 0.890 30 Q CB 1.186 29.787 28.738 -0.228 0.000 1.200 30 Q HN 0.357 nan 8.270 nan 0.000 0.396 31 V N 0.751 120.790 119.914 0.209 0.000 3.001 31 V HA 0.823 4.955 4.120 0.020 0.000 0.314 31 V C -0.693 175.575 176.094 0.289 0.000 1.099 31 V CA -0.731 61.703 62.300 0.223 0.000 0.989 31 V CB 2.047 33.939 31.823 0.115 0.000 1.040 31 V HN 0.738 nan 8.190 nan 0.000 0.434 32 S N 2.598 118.365 115.700 0.112 0.000 2.451 32 S HA 0.719 5.201 4.470 0.020 0.000 0.301 32 S C -0.640 173.829 174.600 -0.218 0.000 1.116 32 S CA -0.733 57.440 58.200 -0.045 0.000 1.093 32 S CB 0.525 63.507 63.200 -0.363 0.000 1.017 32 S HN 0.769 nan 8.310 nan 0.000 0.482 33 L N 5.250 126.194 121.223 -0.464 0.000 2.275 33 L HA 0.536 4.888 4.340 0.020 0.000 0.288 33 L C 0.582 176.988 176.870 -0.773 0.000 1.046 33 L CA -0.683 53.775 54.840 -0.636 0.000 0.805 33 L CB 1.027 42.536 42.059 -0.916 0.000 1.193 33 L HN 0.662 nan 8.230 nan 0.000 0.426 38 G N 0.616 109.343 108.800 -0.123 0.000 2.232 38 G HA2 -0.108 3.864 3.960 0.020 0.000 0.226 38 G HA3 -0.108 3.864 3.960 0.020 0.000 0.226 38 G C -0.186 174.791 174.900 0.128 0.000 0.996 38 G CA 0.635 45.737 45.100 0.003 0.000 0.626 38 G HN 1.990 nan 8.290 nan 0.000 0.509 39 Y N -2.197 118.117 120.300 0.023 0.000 2.677 39 Y HA 0.708 5.269 4.550 0.019 0.000 0.334 39 Y C -0.467 175.480 175.900 0.079 0.000 1.196 39 Y CA -1.368 56.755 58.100 0.040 0.000 1.059 39 Y CB 0.196 38.693 38.460 0.061 0.000 1.315 39 Y HN 0.424 nan 8.280 nan 0.000 0.455 40 H N 2.615 121.714 119.070 0.047 0.000 2.955 40 H HA 0.271 4.841 4.556 0.023 0.000 0.290 40 H C -0.017 175.343 175.328 0.054 0.000 1.047 40 H CA 0.353 56.332 56.048 -0.116 0.000 1.484 40 H CB 0.435 30.080 29.762 -0.195 0.000 1.501 40 H HN 0.650 nan 8.280 nan 0.000 0.521 41 F N 1.307 120.913 119.950 -0.573 0.000 2.680 41 F HA 0.405 4.944 4.527 0.020 0.000 0.290 41 F C -0.153 175.458 175.800 -0.315 0.000 1.114 41 F CA -0.696 57.136 58.000 -0.281 0.000 1.333 41 F CB 0.035 38.882 39.000 -0.255 0.000 1.091 41 F HN 0.387 nan 8.300 nan 0.000 0.606 42 c N 0.651 118.545 118.600 -1.177 0.000 3.241 42 c HA 0.808 5.390 4.570 0.020 0.000 0.312 42 c C 0.751 174.512 174.090 -0.548 0.000 1.350 42 c CA -0.544 55.400 56.329 -0.642 0.000 1.415 42 c CB 1.159 43.369 42.510 -0.501 0.000 1.770 42 c HN 0.677 nan 8.230 nan 0.000 0.466 43 G N -0.227 108.521 108.800 -0.087 0.000 2.568 43 G HA2 0.812 4.784 3.960 0.020 0.000 0.293 43 G HA3 0.812 4.784 3.960 0.020 0.000 0.293 43 G C -0.300 174.610 174.900 0.016 0.000 1.347 43 G CA 0.150 45.319 45.100 0.114 0.000 1.039 43 G HN 1.368 nan 8.290 nan 0.000 0.523 44 G N -1.992 106.861 108.800 0.088 0.000 2.550 44 G HA2 0.534 4.506 3.960 0.020 0.000 0.293 44 G HA3 0.534 4.506 3.960 0.020 0.000 0.293 44 G C -1.386 173.593 174.900 0.133 0.000 1.402 44 G CA -0.261 44.884 45.100 0.075 0.000 0.784 44 G HN 0.867 nan 8.290 nan 0.000 0.482 45 S N -0.887 114.895 115.700 0.137 0.000 2.526 45 S HA 0.574 5.056 4.470 0.020 0.000 0.293 45 S C -1.020 173.679 174.600 0.166 0.000 1.092 45 S CA -0.504 57.809 58.200 0.188 0.000 0.980 45 S CB 1.829 65.127 63.200 0.163 0.000 1.048 45 S HN 0.705 nan 8.310 nan 0.000 0.483 46 L N 4.308 125.647 121.223 0.193 0.000 2.278 46 L HA 0.482 4.833 4.340 0.020 0.000 0.287 46 L C 0.574 177.531 176.870 0.146 0.000 1.072 46 L CA 0.098 55.035 54.840 0.162 0.000 0.819 46 L CB 0.204 42.356 42.059 0.154 0.000 1.176 46 L HN 0.827 nan 8.230 nan 0.000 0.435 47 I N 1.858 122.510 120.570 0.137 0.000 4.035 47 I HA 0.314 4.496 4.170 0.020 0.000 0.321 47 I C 0.277 176.452 176.117 0.097 0.000 1.289 47 I CA -0.112 61.247 61.300 0.097 0.000 1.236 47 I CB -0.186 37.856 38.000 0.070 0.000 1.076 47 I HN 0.689 nan 8.210 nan 0.000 0.418 48 N N 0.376 119.163 118.700 0.146 0.000 3.277 48 N HA 0.063 4.814 4.740 0.020 0.000 0.278 48 N C 0.391 175.988 175.510 0.146 0.000 1.544 48 N CA 0.115 53.246 53.050 0.135 0.000 0.869 48 N CB 0.909 39.475 38.487 0.133 0.000 1.584 48 N HN -0.040 nan 8.380 nan 0.000 0.564 49 S N -0.788 114.983 115.700 0.118 0.000 2.419 49 S HA -0.208 4.273 4.470 0.020 0.000 0.235 49 S C 1.105 175.747 174.600 0.070 0.000 1.019 49 S CA 1.272 59.524 58.200 0.086 0.000 0.982 49 S CB -0.432 62.808 63.200 0.066 0.000 0.789 49 S HN 0.625 nan 8.310 nan 0.000 0.490 50 Q N -1.326 118.536 119.800 0.103 0.000 2.246 50 Q HA 0.261 4.613 4.340 0.020 0.000 0.222 50 Q C -1.035 174.877 176.000 -0.148 0.000 0.851 50 Q CA -0.174 55.606 55.803 -0.038 0.000 0.945 50 Q CB 0.579 29.252 28.738 -0.108 0.000 1.122 50 Q HN 0.627 nan 8.270 nan 0.000 0.508 51 W N 0.346 121.652 121.300 0.009 0.000 2.819 51 W HA 0.531 5.203 4.660 0.020 0.000 0.337 51 W C -0.748 175.782 176.519 0.019 0.000 1.077 51 W CA -0.597 56.751 57.345 0.006 0.000 1.226 51 W CB 1.428 30.882 29.460 -0.011 0.000 1.419 51 W HN -0.364 nan 8.180 nan 0.000 0.502 52 V N 3.404 123.480 119.914 0.269 0.000 2.680 52 V HA 0.542 4.674 4.120 0.020 0.000 0.309 52 V C -0.875 175.331 176.094 0.186 0.000 1.052 52 V CA -1.217 61.191 62.300 0.180 0.000 0.908 52 V CB 1.849 33.733 31.823 0.102 0.000 1.001 52 V HN 0.310 nan 8.190 nan 0.000 0.431 53 V N 3.866 123.866 119.914 0.143 0.000 2.435 53 V HA 0.826 4.958 4.120 0.020 0.000 0.290 53 V C -0.025 176.120 176.094 0.084 0.000 1.030 53 V CA 0.497 62.871 62.300 0.124 0.000 0.881 53 V CB 1.773 33.665 31.823 0.115 0.000 0.983 53 V HN 1.033 nan 8.190 nan 0.000 0.445 54 S N 4.612 120.347 115.700 0.059 0.000 2.911 54 S HA 0.897 5.379 4.470 0.020 0.000 0.319 54 S C -0.372 174.195 174.600 -0.055 0.000 1.154 54 S CA -0.033 58.168 58.200 0.000 0.000 0.857 54 S CB 1.750 64.936 63.200 -0.023 0.000 1.279 54 S HN 1.422 nan 8.310 nan 0.000 0.593 55 A N 0.588 123.316 122.820 -0.153 0.000 2.310 55 A HA 0.729 5.061 4.320 0.020 0.000 0.299 55 A C 1.169 178.555 177.584 -0.330 0.000 1.147 55 A CA 0.148 52.022 52.037 -0.272 0.000 0.818 55 A CB 0.375 19.078 19.000 -0.496 0.000 1.096 55 A HN 1.277 nan 8.150 nan 0.000 0.495 56 A N 1.286 123.867 122.820 -0.398 0.000 1.940 56 A HA -0.182 4.150 4.320 0.020 0.000 0.219 56 A C 1.733 179.040 177.584 -0.463 0.000 1.176 56 A CA 1.838 53.545 52.037 -0.550 0.000 0.631 56 A CB -1.043 17.287 19.000 -1.117 0.000 0.814 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.174 116.713 119.070 -0.306 0.000 2.559 57 H HA -0.006 4.562 4.556 0.019 0.000 0.273 57 H C 1.309 176.682 175.328 0.076 0.000 1.000 57 H CA 1.114 57.153 56.048 -0.015 0.000 1.195 57 H CB -0.708 29.116 29.762 0.103 0.000 1.368 57 H HN 0.414 nan 8.280 nan 0.000 0.592 58 c N 0.964 119.455 118.600 -0.181 0.000 2.576 58 c HA 0.057 4.639 4.570 0.020 0.000 0.267 58 c C 0.919 175.109 174.090 0.166 0.000 1.364 58 c CA -0.595 55.775 56.329 0.068 0.000 1.723 58 c CB -2.361 40.133 42.510 -0.026 0.000 1.778 58 c HN 0.550 nan 8.230 nan 0.000 0.572 59 Y N 3.040 123.336 120.300 -0.007 0.000 2.632 59 Y HA 0.261 4.823 4.550 0.020 0.000 0.329 59 Y C 0.463 176.337 175.900 -0.043 0.000 1.174 59 Y CA 1.024 59.121 58.100 -0.005 0.000 1.469 59 Y CB 0.033 38.485 38.460 -0.014 0.000 1.242 59 Y HN 0.266 nan 8.280 nan 0.000 0.540 60 K N 3.171 123.079 120.400 -0.820 0.000 2.522 60 K HA 0.390 4.722 4.320 0.020 0.000 0.275 60 K C -1.168 174.954 176.600 -0.796 0.000 1.006 60 K CA -1.052 54.784 56.287 -0.752 0.000 0.890 60 K CB 1.901 34.031 32.500 -0.617 0.000 1.475 60 K HN 0.623 nan 8.250 nan 0.000 0.441 61 S N -0.850 114.552 115.700 -0.496 0.000 2.578 61 S HA 0.566 5.048 4.470 0.020 0.000 0.283 61 S C 0.627 175.098 174.600 -0.216 0.000 1.195 61 S CA 0.155 58.173 58.200 -0.303 0.000 1.050 61 S CB 1.188 64.293 63.200 -0.159 0.000 1.012 61 S HN 0.949 nan 8.310 nan 0.000 0.511 62 G N 2.041 110.751 108.800 -0.149 0.000 2.324 62 G HA2 -0.199 3.773 3.960 0.020 0.000 0.292 62 G HA3 -0.199 3.773 3.960 0.020 0.000 0.292 62 G C -0.222 174.613 174.900 -0.108 0.000 1.079 62 G CA -0.093 44.941 45.100 -0.110 0.000 1.026 62 G HN 0.862 nan 8.290 nan 0.000 0.506 63 I N 0.127 120.643 120.570 -0.089 0.000 2.441 63 I HA 0.223 4.405 4.170 0.020 0.000 0.287 63 I C 0.825 176.909 176.117 -0.054 0.000 1.049 63 I CA -0.070 61.212 61.300 -0.030 0.000 1.381 63 I CB 1.356 39.364 38.000 0.013 0.000 1.409 63 I HN 0.368 nan 8.210 nan 0.000 0.523 64 Q N 5.795 125.551 119.800 -0.072 0.000 2.290 64 Q HA 0.427 4.779 4.340 0.020 0.000 0.259 64 Q C -1.313 174.608 176.000 -0.132 0.000 0.941 64 Q CA -0.710 55.032 55.803 -0.101 0.000 0.912 64 Q CB 1.724 30.377 28.738 -0.142 0.000 1.244 64 Q HN 0.496 nan 8.270 nan 0.000 0.441 65 V N 4.987 124.846 119.914 -0.092 0.000 2.465 65 V HA 0.398 4.530 4.120 0.020 0.000 0.279 65 V C -0.104 175.949 176.094 -0.069 0.000 1.045 65 V CA -0.383 61.865 62.300 -0.086 0.000 0.938 65 V CB 1.207 33.005 31.823 -0.041 0.000 0.986 65 V HN 0.744 nan 8.190 nan 0.000 0.467 66 R N 4.892 125.331 120.500 -0.101 0.000 2.337 66 R HA 0.669 5.021 4.340 0.020 0.000 0.319 66 R C -1.218 175.116 176.300 0.056 0.000 0.954 66 R CA -0.536 55.539 56.100 -0.041 0.000 0.840 66 R CB 1.298 31.434 30.300 -0.273 0.000 1.164 66 R HN 0.529 nan 8.270 nan 0.000 0.472 70 E N 0.852 121.164 120.200 0.187 0.000 2.223 70 E HA 0.231 4.593 4.350 0.020 0.000 0.282 70 E C -0.092 176.686 176.600 0.296 0.000 1.046 70 E CA -0.317 56.216 56.400 0.222 0.000 0.857 70 E CB 1.890 31.689 29.700 0.164 0.000 1.055 70 E HN 0.185 nan 8.360 nan 0.000 0.409 71 D N 1.920 122.442 120.400 0.203 0.000 2.338 71 D HA -0.032 4.620 4.640 0.020 0.000 0.224 71 D C 0.229 176.679 176.300 0.249 0.000 0.967 71 D CA 0.665 54.780 54.000 0.192 0.000 0.896 71 D CB 0.486 41.346 40.800 0.100 0.000 1.028 71 D HN 0.378 nan 8.370 nan 0.000 0.493 72 N N 0.704 119.505 118.700 0.168 0.000 2.442 72 N HA 0.188 4.940 4.740 0.020 0.000 0.274 72 N C 1.231 176.746 175.510 0.009 0.000 1.002 72 N CA -0.254 52.867 53.050 0.120 0.000 0.910 72 N CB 1.576 40.110 38.487 0.078 0.000 1.244 72 N HN -0.116 nan 8.380 nan 0.000 0.492 73 I N 0.645 121.122 120.570 -0.155 0.000 3.001 73 I HA 0.010 4.192 4.170 0.020 0.000 0.268 73 I C 0.585 176.624 176.117 -0.129 0.000 1.267 73 I CA 0.585 61.704 61.300 -0.302 0.000 1.472 73 I CB -0.132 37.458 38.000 -0.684 0.000 1.089 73 I HN 0.439 nan 8.210 nan 0.000 0.468 74 N N 1.011 119.682 118.700 -0.049 0.000 2.356 74 N HA 0.184 4.936 4.740 0.020 0.000 0.178 74 N C 0.017 175.543 175.510 0.028 0.000 1.075 74 N CA 0.430 53.480 53.050 0.002 0.000 0.889 74 N CB 1.348 39.850 38.487 0.026 0.000 0.999 74 N HN 0.212 nan 8.380 nan 0.000 0.464 75 V N 1.519 121.454 119.914 0.036 0.000 2.531 75 V HA 0.280 4.412 4.120 0.020 0.000 0.301 75 V C -0.071 176.061 176.094 0.063 0.000 1.034 75 V CA -0.838 61.491 62.300 0.047 0.000 0.865 75 V CB 2.631 34.479 31.823 0.042 0.000 0.995 75 V HN -0.270 nan 8.190 nan 0.000 0.424 76 V N 4.631 124.584 119.914 0.065 0.000 2.370 76 V HA 0.181 4.312 4.120 0.020 0.000 0.257 76 V C 1.092 177.196 176.094 0.017 0.000 1.064 76 V CA 0.119 62.450 62.300 0.051 0.000 0.975 76 V CB 0.343 32.186 31.823 0.033 0.000 1.067 76 V HN 0.992 nan 8.190 nan 0.000 0.485 77 E N 3.599 123.810 120.200 0.019 0.000 2.479 77 E HA 0.211 4.573 4.350 0.020 0.000 0.193 77 E C 1.702 178.298 176.600 -0.008 0.000 1.049 77 E CA 0.487 56.893 56.400 0.011 0.000 0.870 77 E CB 0.398 30.114 29.700 0.026 0.000 0.944 77 E HN 1.031 nan 8.360 nan 0.000 0.492 78 G N 2.851 111.632 108.800 -0.031 0.000 2.159 78 G HA2 -0.285 3.687 3.960 0.020 0.000 0.256 78 G HA3 -0.285 3.687 3.960 0.020 0.000 0.256 78 G C 0.503 175.373 174.900 -0.049 0.000 0.977 78 G CA 0.591 45.660 45.100 -0.052 0.000 0.652 78 G HN 0.415 nan 8.290 nan 0.000 0.531 79 N N 0.099 118.780 118.700 -0.032 0.000 2.197 79 N HA 0.137 4.889 4.740 0.020 0.000 0.228 79 N C 0.323 175.827 175.510 -0.010 0.000 1.212 79 N CA 0.426 53.464 53.050 -0.020 0.000 0.883 79 N CB 0.210 38.697 38.487 -0.001 0.000 1.107 79 N HN 0.626 nan 8.380 nan 0.000 0.519 80 E N 0.389 120.573 120.200 -0.026 0.000 2.280 80 E HA 0.279 4.641 4.350 0.020 0.000 0.264 80 E C -0.834 175.737 176.600 -0.048 0.000 1.064 80 E CA -0.364 56.046 56.400 0.017 0.000 0.900 80 E CB 1.137 30.919 29.700 0.135 0.000 1.123 80 E HN 0.180 nan 8.360 nan 0.000 0.418 81 Q N 1.030 120.866 119.800 0.061 0.000 2.333 81 Q HA 0.403 4.755 4.340 0.020 0.000 0.268 81 Q C -1.044 175.127 176.000 0.286 0.000 1.007 81 Q CA -0.271 55.568 55.803 0.061 0.000 0.810 81 Q CB 1.730 30.500 28.738 0.052 0.000 1.264 81 Q HN 0.437 nan 8.270 nan 0.000 0.452 82 F N 4.365 124.302 119.950 -0.022 0.000 2.334 82 F HA 0.483 5.019 4.527 0.016 0.000 0.367 82 F C 0.040 175.821 175.800 -0.031 0.000 1.115 82 F CA -0.887 57.095 58.000 -0.030 0.000 1.116 82 F CB 0.763 39.744 39.000 -0.031 0.000 1.230 82 F HN 0.284 nan 8.300 nan 0.000 0.484 83 I N 2.319 122.969 120.570 0.133 0.000 2.436 83 I HA 0.215 4.397 4.170 0.020 0.000 0.289 83 I C -0.112 176.007 176.117 0.003 0.000 1.010 83 I CA -0.603 60.727 61.300 0.049 0.000 1.098 83 I CB 2.001 40.014 38.000 0.021 0.000 1.266 83 I HN 0.380 nan 8.210 nan 0.000 0.434 84 S N 3.776 119.470 115.700 -0.009 0.000 2.572 84 S HA 0.418 4.900 4.470 0.020 0.000 0.279 84 S C 0.350 174.916 174.600 -0.056 0.000 1.341 84 S CA -0.663 57.517 58.200 -0.033 0.000 1.043 84 S CB 1.122 64.304 63.200 -0.030 0.000 0.887 84 S HN 0.703 nan 8.310 nan 0.000 0.516 85 A N 1.894 124.676 122.820 -0.063 0.000 2.409 85 A HA 0.389 4.721 4.320 0.020 0.000 0.262 85 A C 1.255 178.789 177.584 -0.082 0.000 1.113 85 A CA -0.345 51.644 52.037 -0.081 0.000 0.790 85 A CB 0.373 19.336 19.000 -0.063 0.000 1.046 85 A HN 0.788 nan 8.150 nan 0.000 0.496 86 S N 1.747 117.379 115.700 -0.114 0.000 2.404 86 S HA 0.098 4.580 4.470 0.020 0.000 0.223 86 S C 0.813 175.364 174.600 -0.082 0.000 1.040 86 S CA 1.055 59.194 58.200 -0.102 0.000 0.957 86 S CB -0.183 62.929 63.200 -0.147 0.000 0.826 86 S HN 0.730 nan 8.310 nan 0.000 0.491 87 K N 0.650 120.986 120.400 -0.107 0.000 2.501 87 K HA 0.491 4.823 4.320 0.020 0.000 0.252 87 K C -1.811 174.794 176.600 0.008 0.000 0.934 87 K CA -0.402 55.859 56.287 -0.042 0.000 0.797 87 K CB 1.976 34.425 32.500 -0.084 0.000 1.270 87 K HN 0.112 nan 8.250 nan 0.000 0.431 88 S N 3.894 119.661 115.700 0.112 0.000 2.552 88 S HA 0.524 5.006 4.470 0.020 0.000 0.314 88 S C -0.585 174.145 174.600 0.216 0.000 1.099 88 S CA -0.667 57.650 58.200 0.196 0.000 1.070 88 S CB 0.626 64.002 63.200 0.292 0.000 0.998 88 S HN 0.462 nan 8.310 nan 0.000 0.474 89 I N 3.253 123.952 120.570 0.216 0.000 2.405 89 I HA 0.307 4.489 4.170 0.020 0.000 0.280 89 I C -0.535 175.727 176.117 0.241 0.000 1.027 89 I CA -0.727 60.694 61.300 0.201 0.000 1.161 89 I CB 1.268 39.397 38.000 0.215 0.000 1.300 89 I HN 0.256 nan 8.210 nan 0.000 0.463 90 V N 5.262 125.245 119.914 0.115 0.000 2.583 90 V HA 0.088 4.220 4.120 0.020 0.000 0.287 90 V C 0.727 176.889 176.094 0.114 0.000 1.051 90 V CA -0.495 61.843 62.300 0.064 0.000 1.010 90 V CB 0.979 32.734 31.823 -0.113 0.000 0.988 90 V HN 0.599 nan 8.190 nan 0.000 0.478 91 H N 7.831 126.850 119.070 -0.084 0.000 3.125 91 H HA 0.010 4.578 4.556 0.020 0.000 0.310 91 H C -1.615 173.638 175.328 -0.126 0.000 0.980 91 H CA -0.959 54.871 56.048 -0.363 0.000 1.422 91 H CB 1.528 30.913 29.762 -0.629 0.000 1.432 91 H HN 0.402 nan 8.280 nan 0.000 0.577 92 P HA -0.046 nan 4.420 nan 0.000 0.228 92 P C 0.480 177.804 177.300 0.039 0.000 1.151 92 P CA 0.794 63.835 63.100 -0.098 0.000 0.770 92 P CB 0.438 32.057 31.700 -0.135 0.000 0.786 93 S N -2.322 113.521 115.700 0.237 0.000 2.593 93 S HA 0.099 4.581 4.470 0.020 0.000 0.236 93 S C 0.178 174.876 174.600 0.163 0.000 0.991 93 S CA -0.614 57.702 58.200 0.192 0.000 0.963 93 S CB -0.785 62.528 63.200 0.189 0.000 0.865 93 S HN 0.181 nan 8.310 nan 0.000 0.488 94 Y N 3.636 123.981 120.300 0.074 0.000 2.721 94 Y HA 0.103 4.665 4.550 0.020 0.000 0.329 94 Y C 0.177 176.068 175.900 -0.016 0.000 1.211 94 Y CA 0.138 58.234 58.100 -0.007 0.000 1.512 94 Y CB 0.252 38.705 38.460 -0.011 0.000 1.249 94 Y HN 0.064 nan 8.280 nan 0.000 0.549 95 N N 4.026 122.377 118.700 -0.581 0.000 2.558 95 N HA 0.048 4.800 4.740 0.020 0.000 0.242 95 N C 0.416 175.384 175.510 -0.903 0.000 0.979 95 N CA 0.154 52.855 53.050 -0.581 0.000 0.931 95 N CB 1.176 39.497 38.487 -0.277 0.000 1.122 95 N HN 0.785 nan 8.380 nan 0.000 0.508 96 S N 2.943 118.046 115.700 -0.995 0.000 2.440 96 S HA -0.152 4.330 4.470 0.020 0.000 0.238 96 S C 1.196 175.611 174.600 -0.309 0.000 1.010 96 S CA 1.110 58.952 58.200 -0.597 0.000 0.972 96 S CB -0.246 62.801 63.200 -0.255 0.000 0.774 96 S HN 0.633 nan 8.310 nan 0.000 0.501 97 N N 1.183 119.716 118.700 -0.279 0.000 2.250 97 N HA -0.005 4.747 4.740 0.020 0.000 0.181 97 N C 1.804 177.172 175.510 -0.236 0.000 1.017 97 N CA 1.527 54.451 53.050 -0.210 0.000 0.866 97 N CB -0.169 38.221 38.487 -0.162 0.000 0.985 97 N HN 0.758 nan 8.380 nan 0.000 0.429 98 T N -1.907 112.501 114.554 -0.244 0.000 3.022 98 T HA 0.241 4.603 4.350 0.020 0.000 0.250 98 T C 0.821 175.352 174.700 -0.281 0.000 1.060 98 T CA -0.158 61.795 62.100 -0.245 0.000 1.013 98 T CB -0.044 68.728 68.868 -0.161 0.000 0.982 98 T HN 0.137 nan 8.240 nan 0.000 0.508 99 L N 0.599 121.677 121.223 -0.242 0.000 4.232 99 L HA -0.193 4.159 4.340 0.020 0.000 0.415 99 L C 0.361 177.268 176.870 0.062 0.000 1.168 99 L CA 0.283 55.083 54.840 -0.065 0.000 0.966 99 L CB -2.335 39.587 42.059 -0.228 0.000 2.052 99 L HN 0.586 nan 8.230 nan 0.000 0.887 100 N N 0.954 119.651 118.700 -0.005 0.000 2.529 100 N HA 0.196 4.948 4.740 0.020 0.000 0.278 100 N C 0.439 176.006 175.510 0.095 0.000 1.146 100 N CA 0.216 53.295 53.050 0.050 0.000 0.980 100 N CB 0.383 38.869 38.487 -0.001 0.000 1.124 100 N HN 0.323 nan 8.380 nan 0.000 0.458 101 N N 1.136 119.877 118.700 0.069 0.000 2.738 101 N HA -0.201 4.551 4.740 0.020 0.000 0.249 101 N C -1.499 173.977 175.510 -0.058 0.000 1.047 101 N CA 0.300 53.292 53.050 -0.096 0.000 0.707 101 N CB -0.784 37.534 38.487 -0.282 0.000 0.937 101 N HN 0.574 nan 8.380 nan 0.000 0.545 102 D N 1.107 121.512 120.400 0.007 0.000 2.688 102 D HA 0.357 5.009 4.640 0.020 0.000 0.228 102 D C -0.521 175.655 176.300 -0.206 0.000 1.116 102 D CA 0.085 54.058 54.000 -0.045 0.000 1.023 102 D CB -0.018 40.883 40.800 0.168 0.000 1.100 102 D HN 0.501 nan 8.370 nan 0.000 0.487 103 I N 1.558 121.942 120.570 -0.309 0.000 2.644 103 I HA 0.402 4.584 4.170 0.020 0.000 0.291 103 I C -1.749 174.310 176.117 -0.098 0.000 1.180 103 I CA -0.790 60.362 61.300 -0.246 0.000 1.040 103 I CB 1.640 39.359 38.000 -0.468 0.000 1.255 103 I HN 0.062 nan 8.210 nan 0.000 0.422 104 M N 7.790 127.408 119.600 0.031 0.000 2.446 104 M HA 0.566 5.058 4.480 0.020 0.000 0.294 104 M C -2.111 174.320 176.300 0.218 0.000 1.158 104 M CA -0.658 54.729 55.300 0.146 0.000 0.899 104 M CB 2.171 34.806 32.600 0.059 0.000 1.687 104 M HN 0.517 nan 8.290 nan 0.000 0.455 105 L N 5.014 126.405 121.223 0.280 0.000 2.309 105 L HA 0.609 4.961 4.340 0.020 0.000 0.282 105 L C -0.996 176.053 176.870 0.299 0.000 1.036 105 L CA -0.624 54.388 54.840 0.287 0.000 0.806 105 L CB 1.812 44.008 42.059 0.227 0.000 1.220 105 L HN 0.656 nan 8.230 nan 0.000 0.429 106 I N 3.210 123.946 120.570 0.276 0.000 2.410 106 I HA 0.301 4.483 4.170 0.020 0.000 0.286 106 I C -0.269 175.767 176.117 -0.136 0.000 1.009 106 I CA -0.618 60.737 61.300 0.091 0.000 1.111 106 I CB 1.883 39.910 38.000 0.045 0.000 1.262 106 I HN 0.522 nan 8.210 nan 0.000 0.443 107 K N 7.269 127.367 120.400 -0.503 0.000 2.258 107 K HA 0.506 4.838 4.320 0.020 0.000 0.284 107 K C -0.764 175.530 176.600 -0.511 0.000 1.051 107 K CA -0.521 55.138 56.287 -1.047 0.000 0.923 107 K CB 0.898 32.620 32.500 -1.296 0.000 1.046 107 K HN 0.572 nan 8.250 nan 0.000 0.474 108 L N 4.649 125.615 121.223 -0.427 0.000 2.417 108 L HA 0.124 4.475 4.340 0.020 0.000 0.268 108 L C 1.653 178.402 176.870 -0.202 0.000 1.158 108 L CA -0.112 54.592 54.840 -0.228 0.000 0.819 108 L CB 0.925 42.894 42.059 -0.151 0.000 1.112 108 L HN 0.794 nan 8.230 nan 0.000 0.458 109 K N 1.110 121.433 120.400 -0.129 0.000 2.103 109 K HA -0.111 4.221 4.320 0.020 0.000 0.207 109 K C 0.501 177.053 176.600 -0.079 0.000 1.048 109 K CA 1.229 57.458 56.287 -0.096 0.000 0.930 109 K CB 0.243 32.706 32.500 -0.061 0.000 0.716 109 K HN 0.780 nan 8.250 nan 0.000 0.444 110 S N -1.323 114.337 115.700 -0.067 0.000 2.599 110 S HA 0.669 5.151 4.470 0.020 0.000 0.287 110 S C -0.769 173.804 174.600 -0.044 0.000 1.105 110 S CA -0.994 57.177 58.200 -0.048 0.000 0.899 110 S CB 1.875 65.059 63.200 -0.027 0.000 1.100 110 S HN 0.208 nan 8.310 nan 0.000 0.482 111 A N 0.972 123.776 122.820 -0.027 0.000 2.462 111 A HA 0.661 4.992 4.320 0.020 0.000 0.243 111 A C 0.730 178.315 177.584 0.002 0.000 1.076 111 A CA -0.054 51.978 52.037 -0.010 0.000 0.773 111 A CB -0.604 18.400 19.000 0.007 0.000 1.010 111 A HN 1.616 nan 8.150 nan 0.000 0.493 112 A N 2.070 124.899 122.820 0.014 0.000 2.407 112 A HA 0.523 4.855 4.320 0.020 0.000 0.248 112 A C 0.801 178.399 177.584 0.024 0.000 1.082 112 A CA 0.282 52.334 52.037 0.024 0.000 0.785 112 A CB -0.099 18.924 19.000 0.039 0.000 1.020 112 A HN 1.858 nan 8.150 nan 0.000 0.489 113 S N 2.173 117.885 115.700 0.021 0.000 2.411 113 S HA 0.509 4.991 4.470 0.020 0.000 0.294 113 S C -0.438 174.177 174.600 0.025 0.000 1.115 113 S CA -0.633 57.578 58.200 0.019 0.000 1.071 113 S CB 0.193 63.399 63.200 0.010 0.000 0.967 113 S HN 0.458 nan 8.310 nan 0.000 0.488 114 L N 4.424 125.665 121.223 0.029 0.000 2.349 114 L HA 0.503 4.855 4.340 0.020 0.000 0.275 114 L C 0.443 177.330 176.870 0.029 0.000 1.115 114 L CA 0.717 55.578 54.840 0.035 0.000 0.820 114 L CB 0.240 42.323 42.059 0.040 0.000 1.135 114 L HN 1.067 nan 8.230 nan 0.000 0.445 115 N N -0.996 117.722 118.700 0.030 0.000 3.588 115 N HA 0.252 5.004 4.740 0.020 0.000 0.340 115 N C 0.338 175.863 175.510 0.025 0.000 1.609 115 N CA -0.107 52.957 53.050 0.023 0.000 0.811 115 N CB 0.176 38.673 38.487 0.017 0.000 2.184 115 N HN 0.186 nan 8.380 nan 0.000 0.577 116 S N -1.133 114.579 115.700 0.019 0.000 2.453 116 S HA 0.045 4.527 4.470 0.020 0.000 0.231 116 S C 1.159 175.767 174.600 0.012 0.000 1.005 116 S CA 0.428 58.638 58.200 0.017 0.000 0.949 116 S CB -0.382 62.826 63.200 0.013 0.000 0.774 116 S HN 0.515 nan 8.310 nan 0.000 0.510 117 R N 0.259 120.767 120.500 0.013 0.000 2.334 117 R HA 0.335 4.687 4.340 0.020 0.000 0.212 117 R C -0.751 175.557 176.300 0.013 0.000 0.897 117 R CA 0.118 56.222 56.100 0.007 0.000 1.056 117 R CB 0.802 31.112 30.300 0.017 0.000 1.046 117 R HN 0.270 nan 8.270 nan 0.000 0.513 118 V N 1.141 121.071 119.914 0.027 0.000 2.398 118 V HA 0.644 4.776 4.120 0.020 0.000 0.282 118 V C -0.565 175.563 176.094 0.056 0.000 1.014 118 V CA -0.744 61.581 62.300 0.042 0.000 0.838 118 V CB 1.226 33.077 31.823 0.047 0.000 1.018 118 V HN 0.198 nan 8.190 nan 0.000 0.432 119 A N 3.282 126.148 122.820 0.077 0.000 2.594 119 A HA 0.975 5.307 4.320 0.020 0.000 0.291 119 A C -0.253 177.420 177.584 0.148 0.000 1.105 119 A CA -0.256 51.840 52.037 0.098 0.000 0.694 119 A CB 2.085 21.143 19.000 0.095 0.000 1.291 119 A HN 0.987 nan 8.150 nan 0.000 0.410 120 S N -0.128 115.650 115.700 0.130 0.000 2.651 120 S HA 0.731 5.213 4.470 0.020 0.000 0.291 120 S C -0.423 174.245 174.600 0.113 0.000 1.141 120 S CA -0.422 57.860 58.200 0.136 0.000 1.027 120 S CB 1.186 64.445 63.200 0.099 0.000 1.043 120 S HN 1.360 nan 8.310 nan 0.000 0.530 121 I N 1.929 122.533 120.570 0.058 0.000 2.392 121 I HA 0.443 4.625 4.170 0.020 0.000 0.295 121 I C 0.090 176.167 176.117 -0.067 0.000 0.985 121 I CA 0.011 61.251 61.300 -0.099 0.000 1.221 121 I CB 1.540 39.295 38.000 -0.408 0.000 1.366 121 I HN 0.814 nan 8.210 nan 0.000 0.467 122 S N 6.760 122.420 115.700 -0.068 0.000 2.572 122 S HA 0.378 4.860 4.470 0.020 0.000 0.279 122 S C -0.037 174.534 174.600 -0.047 0.000 1.341 122 S CA -0.473 57.701 58.200 -0.043 0.000 1.043 122 S CB 0.287 63.465 63.200 -0.037 0.000 0.887 122 S HN 0.482 nan 8.310 nan 0.000 0.516 123 L N 3.595 124.803 121.223 -0.025 0.000 2.395 123 L HA 0.363 4.715 4.340 0.020 0.000 0.269 123 L C -1.923 174.939 176.870 -0.013 0.000 1.133 123 L CA -2.105 52.728 54.840 -0.011 0.000 0.812 123 L CB 0.229 42.289 42.059 0.002 0.000 1.125 123 L HN 0.385 nan 8.230 nan 0.000 0.452 124 P HA 0.108 nan 4.420 nan 0.000 0.272 124 P C -0.497 176.797 177.300 -0.009 0.000 1.230 124 P CA -0.340 62.752 63.100 -0.014 0.000 0.788 124 P CB 0.542 32.236 31.700 -0.010 0.000 0.949 128 c N 2.196 120.765 118.600 -0.052 0.000 2.657 128 c HA 0.793 5.375 4.570 0.020 0.000 0.404 128 c C 1.500 175.527 174.090 -0.105 0.000 1.291 128 c CA 0.327 56.609 56.329 -0.078 0.000 2.218 128 c CB -0.166 42.302 42.510 -0.070 0.000 2.687 128 c HN 1.111 nan 8.230 nan 0.000 0.634 129 A N 2.856 125.579 122.820 -0.161 0.000 2.340 129 A HA 0.588 4.920 4.320 0.020 0.000 0.268 129 A C 0.485 177.959 177.584 -0.182 0.000 1.100 129 A CA -0.086 51.842 52.037 -0.182 0.000 0.803 129 A CB 0.286 19.136 19.000 -0.251 0.000 1.043 129 A HN 1.090 nan 8.150 nan 0.000 0.488 133 G N 1.024 109.785 108.800 -0.066 0.000 2.175 133 G HA2 -0.077 3.895 3.960 0.020 0.000 0.244 133 G HA3 -0.077 3.895 3.960 0.020 0.000 0.244 133 G C 0.376 175.238 174.900 -0.063 0.000 0.982 133 G CA 0.500 45.565 45.100 -0.058 0.000 0.641 133 G HN 1.660 nan 8.290 nan 0.000 0.527 134 T N 1.105 115.609 114.554 -0.083 0.000 2.834 134 T HA 0.440 4.802 4.350 0.020 0.000 0.298 134 T C 0.344 174.995 174.700 -0.082 0.000 0.966 134 T CA 0.333 62.383 62.100 -0.083 0.000 1.141 134 T CB 1.597 70.398 68.868 -0.111 0.000 0.905 134 T HN 0.478 nan 8.240 nan 0.000 0.535 135 Q N 1.908 121.676 119.800 -0.054 0.000 2.286 135 Q HA 0.410 4.762 4.340 0.020 0.000 0.257 135 Q C -0.924 175.055 176.000 -0.035 0.000 0.941 135 Q CA -0.286 55.494 55.803 -0.038 0.000 0.912 135 Q CB 0.371 29.108 28.738 -0.003 0.000 1.192 135 Q HN 0.792 nan 8.270 nan 0.000 0.410 136 c N 2.578 121.157 118.600 -0.035 0.000 2.973 136 c HA 0.670 5.252 4.570 0.020 0.000 0.329 136 c C -1.172 172.919 174.090 0.001 0.000 1.327 136 c CA -0.944 55.365 56.329 -0.034 0.000 1.632 136 c CB 1.268 43.735 42.510 -0.072 0.000 2.098 136 c HN 0.827 nan 8.230 nan 0.000 0.469 137 L N 1.960 123.190 121.223 0.011 0.000 2.325 137 L HA 0.703 5.055 4.340 0.020 0.000 0.281 137 L C -0.902 175.978 176.870 0.016 0.000 1.004 137 L CA -0.029 54.834 54.840 0.039 0.000 0.823 137 L CB 0.462 42.571 42.059 0.083 0.000 1.236 137 L HN 0.555 nan 8.230 nan 0.000 0.415 138 I N 4.214 124.776 120.570 -0.012 0.000 2.404 138 I HA 0.599 4.781 4.170 0.020 0.000 0.293 138 I C -0.183 175.904 176.117 -0.051 0.000 0.992 138 I CA -0.282 61.007 61.300 -0.019 0.000 1.149 138 I CB 1.880 39.864 38.000 -0.026 0.000 1.315 138 I HN 0.719 nan 8.210 nan 0.000 0.446 139 S N 3.528 119.200 115.700 -0.046 0.000 2.570 139 S HA 1.017 5.499 4.470 0.020 0.000 0.286 139 S C -0.438 174.061 174.600 -0.168 0.000 1.099 139 S CA -0.707 57.400 58.200 -0.154 0.000 0.913 139 S CB 2.477 65.558 63.200 -0.199 0.000 1.085 139 S HN 1.084 nan 8.310 nan 0.000 0.480 140 G N -0.177 108.438 108.800 -0.309 0.000 2.320 140 G HA2 0.359 4.331 3.960 0.020 0.000 0.295 140 G HA3 0.359 4.331 3.960 0.020 0.000 0.295 140 G C -1.135 173.521 174.900 -0.407 0.000 1.332 140 G CA -0.779 44.144 45.100 -0.296 0.000 0.827 140 G HN 0.630 nan 8.290 nan 0.000 0.526 141 W N 0.815 122.021 121.300 -0.156 0.000 3.316 141 W HA 0.306 4.973 4.660 0.011 0.000 0.327 141 W C 1.310 177.693 176.519 -0.227 0.000 1.232 141 W CA 0.113 57.300 57.345 -0.264 0.000 1.805 141 W CB 0.730 29.874 29.460 -0.526 0.000 1.090 141 W HN 0.777 nan 8.180 nan 0.000 0.654 142 G N 2.081 110.901 108.800 0.033 0.000 2.299 142 G HA2 0.062 4.034 3.960 0.020 0.000 0.256 142 G HA3 0.062 4.034 3.960 0.020 0.000 0.256 142 G C -0.296 174.551 174.900 -0.089 0.000 1.259 142 G CA 0.110 45.209 45.100 -0.001 0.000 0.943 142 G HN 0.204 nan 8.290 nan 0.000 0.479 143 N N 0.418 119.002 118.700 -0.194 0.000 2.328 143 N HA 0.604 5.356 4.740 0.020 0.000 0.299 143 N C -0.967 174.497 175.510 -0.078 0.000 1.179 143 N CA -0.726 52.197 53.050 -0.211 0.000 0.793 143 N CB 2.192 40.403 38.487 -0.461 0.000 1.366 143 N HN 0.339 nan 8.380 nan 0.000 0.493 144 T N 1.234 115.818 114.554 0.050 0.000 2.881 144 T HA 0.283 4.645 4.350 0.020 0.000 0.291 144 T C -0.785 174.030 174.700 0.192 0.000 0.990 144 T CA -0.723 61.463 62.100 0.145 0.000 0.976 144 T CB 1.204 70.127 68.868 0.091 0.000 0.970 144 T HN 0.139 nan 8.240 nan 0.000 0.438 145 K N 2.038 122.582 120.400 0.240 0.000 2.234 145 K HA 0.340 4.672 4.320 0.020 0.000 0.282 145 K C 1.317 177.965 176.600 0.080 0.000 1.039 145 K CA -0.018 56.357 56.287 0.147 0.000 0.928 145 K CB 1.441 33.981 32.500 0.067 0.000 1.039 145 K HN 0.761 nan 8.250 nan 0.000 0.470 146 S N 2.873 118.609 115.700 0.060 0.000 2.521 146 S HA -0.330 4.152 4.470 0.020 0.000 0.517 146 S C 0.876 175.497 174.600 0.034 0.000 0.973 146 S CA 2.564 60.787 58.200 0.038 0.000 3.182 146 S CB -0.741 62.473 63.200 0.023 0.000 2.244 146 S HN 0.680 nan 8.310 nan 0.000 0.529 147 S N 1.681 117.397 115.700 0.027 0.000 3.033 147 S HA 0.442 4.924 4.470 0.020 0.000 0.258 147 S C 1.159 175.779 174.600 0.034 0.000 1.207 147 S CA 0.749 58.964 58.200 0.024 0.000 1.248 147 S CB -0.633 62.575 63.200 0.013 0.000 0.932 147 S HN 1.616 nan 8.310 nan 0.000 0.472 148 G N 1.650 110.478 108.800 0.045 0.000 2.296 148 G HA2 -0.277 3.695 3.960 0.020 0.000 0.282 148 G HA3 -0.277 3.695 3.960 0.020 0.000 0.282 148 G C 0.104 175.045 174.900 0.068 0.000 1.014 148 G CA 0.478 45.612 45.100 0.055 0.000 0.812 148 G HN 0.511 nan 8.290 nan 0.000 0.508 149 T N 1.338 115.938 114.554 0.077 0.000 2.753 149 T HA 0.534 4.896 4.350 0.020 0.000 0.297 149 T C 0.490 175.293 174.700 0.171 0.000 0.981 149 T CA 0.023 62.178 62.100 0.092 0.000 0.956 149 T CB 1.252 70.151 68.868 0.052 0.000 0.936 149 T HN 0.265 nan 8.240 nan 0.000 0.463 150 S N 3.620 119.423 115.700 0.172 0.000 2.545 150 S HA 0.602 5.084 4.470 0.020 0.000 0.275 150 S C -0.653 174.121 174.600 0.291 0.000 1.299 150 S CA -0.636 57.688 58.200 0.207 0.000 1.048 150 S CB 0.161 63.439 63.200 0.130 0.000 0.938 150 S HN 0.749 nan 8.310 nan 0.000 0.496 151 Y N 0.401 120.745 120.300 0.073 0.000 2.641 151 Y HA 0.661 5.219 4.550 0.012 0.000 0.333 151 Y C -3.589 172.372 175.900 0.101 0.000 1.174 151 Y CA -2.911 55.238 58.100 0.083 0.000 1.057 151 Y CB 0.468 38.958 38.460 0.050 0.000 1.322 151 Y HN 0.363 nan 8.280 nan 0.000 0.457 152 P HA 0.375 nan 4.420 nan 0.000 0.288 152 P C -0.897 176.251 177.300 -0.254 0.000 1.267 152 P CA 0.383 63.380 63.100 -0.172 0.000 0.815 152 P CB 2.488 34.184 31.700 -0.006 0.000 0.989 153 D N 1.329 121.614 120.400 -0.191 0.000 2.168 153 D HA -0.025 4.627 4.640 0.020 0.000 0.075 153 D C -0.783 175.587 176.300 0.116 0.000 1.480 153 D CA 0.431 54.404 54.000 -0.045 0.000 1.128 153 D CB 0.086 40.845 40.800 -0.069 0.000 2.785 153 D HN 0.038 nan 8.370 nan 0.000 0.205 154 V N 3.056 122.999 119.914 0.049 0.000 2.530 154 V HA 0.322 4.454 4.120 0.020 0.000 0.282 154 V C 0.356 176.441 176.094 -0.014 0.000 1.048 154 V CA -0.592 61.746 62.300 0.063 0.000 0.997 154 V CB 1.059 32.887 31.823 0.007 0.000 0.987 154 V HN 0.315 nan 8.190 nan 0.000 0.477 155 L N 7.197 128.360 121.223 -0.101 0.000 2.530 155 L HA 0.269 4.621 4.340 0.020 0.000 0.273 155 L C 0.254 176.905 176.870 -0.364 0.000 1.141 155 L CA 0.441 54.962 54.840 -0.532 0.000 0.905 155 L CB -0.358 41.359 42.059 -0.569 0.000 1.202 155 L HN 0.828 nan 8.230 nan 0.000 0.473 156 K N 4.138 124.300 120.400 -0.397 0.000 2.340 156 K HA 0.804 5.136 4.320 0.020 0.000 0.244 156 K C -1.334 175.020 176.600 -0.409 0.000 0.973 156 K CA -0.781 55.306 56.287 -0.334 0.000 0.828 156 K CB 1.571 33.926 32.500 -0.241 0.000 1.226 156 K HN 0.425 nan 8.250 nan 0.000 0.437 157 c N 1.450 119.699 118.600 -0.585 0.000 2.707 157 c HA 0.737 5.319 4.570 0.020 0.000 0.313 157 c C -1.513 172.099 174.090 -0.797 0.000 1.209 157 c CA -0.724 55.196 56.329 -0.683 0.000 1.635 157 c CB 1.272 43.333 42.510 -0.748 0.000 2.206 157 c HN 0.842 nan 8.230 nan 0.000 0.485 158 L N 2.457 123.466 121.223 -0.356 0.000 2.493 158 L HA 0.509 4.861 4.340 0.020 0.000 0.265 158 L C -1.084 175.830 176.870 0.074 0.000 0.954 158 L CA -0.181 54.605 54.840 -0.090 0.000 0.844 158 L CB 1.238 43.284 42.059 -0.020 0.000 1.302 158 L HN 0.656 nan 8.230 nan 0.000 0.405 159 K N 4.126 124.651 120.400 0.209 0.000 2.211 159 K HA 0.877 5.209 4.320 0.020 0.000 0.275 159 K C -0.874 175.858 176.600 0.219 0.000 1.024 159 K CA -0.404 55.995 56.287 0.186 0.000 0.887 159 K CB 1.686 34.303 32.500 0.194 0.000 1.084 159 K HN 0.682 nan 8.250 nan 0.000 0.463 160 A N 4.049 126.928 122.820 0.098 0.000 2.549 160 A HA 0.617 4.948 4.320 0.020 0.000 0.297 160 A C -2.811 174.701 177.584 -0.119 0.000 1.061 160 A CA -1.700 50.326 52.037 -0.019 0.000 0.690 160 A CB 1.339 20.321 19.000 -0.031 0.000 1.287 160 A HN 0.401 nan 8.150 nan 0.000 0.402 161 P HA 0.453 nan 4.420 nan 0.000 0.277 161 P C -0.581 176.642 177.300 -0.128 0.000 1.240 161 P CA -0.185 62.815 63.100 -0.167 0.000 0.798 161 P CB 0.579 32.163 31.700 -0.193 0.000 0.979 162 I N 1.856 122.367 120.570 -0.098 0.000 2.441 162 I HA 0.137 4.319 4.170 0.020 0.000 0.287 162 I C 0.811 176.909 176.117 -0.032 0.000 1.049 162 I CA -0.376 60.894 61.300 -0.051 0.000 1.381 162 I CB 0.125 38.006 38.000 -0.197 0.000 1.409 162 I HN 0.083 nan 8.210 nan 0.000 0.523 163 L N 4.987 126.231 121.223 0.035 0.000 2.439 163 L HA 0.310 4.662 4.340 0.020 0.000 0.259 163 L C 0.793 177.682 176.870 0.033 0.000 1.129 163 L CA -0.550 54.304 54.840 0.023 0.000 0.803 163 L CB 1.234 43.318 42.059 0.040 0.000 1.161 163 L HN 0.683 nan 8.230 nan 0.000 0.462 164 S N -1.151 114.560 115.700 0.019 0.000 2.585 164 S HA -0.034 4.448 4.470 0.020 0.000 0.273 164 S C 0.559 175.187 174.600 0.047 0.000 1.339 164 S CA -0.354 57.859 58.200 0.022 0.000 1.028 164 S CB 1.193 64.400 63.200 0.012 0.000 0.906 164 S HN 0.746 nan 8.310 nan 0.000 0.528 165 D N 1.812 122.240 120.400 0.048 0.000 2.144 165 D HA -0.105 4.547 4.640 0.020 0.000 0.199 165 D C 1.823 178.157 176.300 0.057 0.000 0.984 165 D CA 1.748 55.786 54.000 0.063 0.000 0.834 165 D CB -0.243 40.589 40.800 0.053 0.000 0.955 165 D HN 0.556 nan 8.370 nan 0.000 0.465 166 S N -0.553 115.171 115.700 0.041 0.000 2.359 166 S HA -0.262 4.220 4.470 0.020 0.000 0.222 166 S C 2.161 176.783 174.600 0.038 0.000 1.038 166 S CA 1.763 59.984 58.200 0.035 0.000 1.051 166 S CB -0.792 62.422 63.200 0.023 0.000 0.944 166 S HN 0.533 nan 8.310 nan 0.000 0.433 167 S N 0.241 115.962 115.700 0.034 0.000 2.428 167 S HA -0.088 4.394 4.470 0.020 0.000 0.230 167 S C 2.044 176.670 174.600 0.043 0.000 1.014 167 S CA 0.945 59.162 58.200 0.028 0.000 0.957 167 S CB -0.980 62.232 63.200 0.020 0.000 0.784 167 S HN 0.597 nan 8.310 nan 0.000 0.499 168 c N 1.936 120.579 118.600 0.072 0.000 2.466 168 c HA 0.172 4.754 4.570 0.020 0.000 0.278 168 c C 2.634 176.811 174.090 0.145 0.000 1.288 168 c CA 0.889 57.288 56.329 0.117 0.000 1.722 168 c CB -1.148 41.435 42.510 0.121 0.000 2.017 168 c HN 0.640 nan 8.230 nan 0.000 0.488 169 K N 0.143 120.609 120.400 0.110 0.000 2.365 169 K HA -0.068 4.264 4.320 0.020 0.000 0.199 169 K C 2.263 178.913 176.600 0.084 0.000 1.045 169 K CA 1.158 57.514 56.287 0.115 0.000 0.962 169 K CB -0.171 32.380 32.500 0.086 0.000 0.759 169 K HN 0.463 nan 8.250 nan 0.000 0.469 170 S N 0.463 116.193 115.700 0.051 0.000 2.425 170 S HA 0.010 4.492 4.470 0.020 0.000 0.225 170 S C 1.963 176.546 174.600 -0.028 0.000 1.024 170 S CA 0.794 59.003 58.200 0.016 0.000 0.951 170 S CB 0.029 63.234 63.200 0.008 0.000 0.796 170 S HN 0.358 nan 8.310 nan 0.000 0.498 171 A N -0.041 122.741 122.820 -0.062 0.000 1.898 171 A HA 0.129 4.461 4.320 0.020 0.000 0.216 171 A C 0.440 177.780 177.584 -0.407 0.000 1.181 171 A CA 0.924 52.800 52.037 -0.268 0.000 0.620 171 A CB -0.437 18.365 19.000 -0.330 0.000 0.819 171 A HN 0.644 nan 8.150 nan 0.000 0.442 172 Y N 0.048 120.377 120.300 0.049 0.000 2.747 172 Y HA 0.324 4.886 4.550 0.019 0.000 0.362 172 Y C -2.639 173.323 175.900 0.104 0.000 1.026 172 Y CA -2.888 55.275 58.100 0.106 0.000 1.135 172 Y CB 0.584 39.145 38.460 0.168 0.000 1.175 172 Y HN 0.146 nan 8.280 nan 0.000 0.643 173 P HA 0.098 nan 4.420 nan 0.000 0.267 173 P C 1.088 178.457 177.300 0.115 0.000 1.209 173 P CA 1.217 64.385 63.100 0.114 0.000 0.763 173 P CB 1.132 32.872 31.700 0.067 0.000 0.816 174 G N 3.485 112.344 108.800 0.099 0.000 2.234 174 G HA2 -0.338 3.634 3.960 0.020 0.000 0.260 174 G HA3 -0.338 3.634 3.960 0.020 0.000 0.260 174 G C 0.893 175.847 174.900 0.089 0.000 0.987 174 G CA 0.342 45.489 45.100 0.078 0.000 0.625 174 G HN 0.542 nan 8.290 nan 0.000 0.532 175 Q N -0.597 119.293 119.800 0.151 0.000 2.391 175 Q HA 0.343 4.695 4.340 0.020 0.000 0.211 175 Q C 0.834 176.957 176.000 0.205 0.000 0.908 175 Q CA 0.229 56.131 55.803 0.165 0.000 0.920 175 Q CB 0.692 29.591 28.738 0.268 0.000 1.056 175 Q HN 0.504 nan 8.270 nan 0.000 0.523 176 I N 2.709 123.399 120.570 0.200 0.000 2.337 176 I HA 0.087 4.269 4.170 0.020 0.000 0.291 176 I C 0.858 177.048 176.117 0.123 0.000 1.046 176 I CA 0.177 61.583 61.300 0.178 0.000 1.324 176 I CB 0.367 38.459 38.000 0.154 0.000 1.409 176 I HN 0.099 nan 8.210 nan 0.000 0.494 177 T N 1.847 116.471 114.554 0.117 0.000 2.849 177 T HA 0.226 4.588 4.350 0.020 0.000 0.276 177 T C 1.288 176.037 174.700 0.081 0.000 0.971 177 T CA -0.113 62.036 62.100 0.082 0.000 0.949 177 T CB 1.151 70.061 68.868 0.069 0.000 1.093 177 T HN 0.575 nan 8.240 nan 0.000 0.545 178 S N 0.211 115.944 115.700 0.056 0.000 2.515 178 S HA -0.038 4.444 4.470 0.020 0.000 0.231 178 S C 1.040 175.675 174.600 0.058 0.000 0.987 178 S CA 0.163 58.390 58.200 0.046 0.000 0.936 178 S CB -0.584 62.623 63.200 0.011 0.000 0.766 178 S HN 0.723 nan 8.310 nan 0.000 0.528 179 N N 0.711 119.460 118.700 0.081 0.000 2.235 179 N HA 0.365 5.117 4.740 0.020 0.000 0.209 179 N C -0.410 175.213 175.510 0.189 0.000 1.122 179 N CA 0.209 53.338 53.050 0.132 0.000 0.845 179 N CB 0.310 38.897 38.487 0.167 0.000 1.004 179 N HN 0.505 nan 8.380 nan 0.000 0.499 180 M N 0.309 120.006 119.600 0.161 0.000 2.602 180 M HA 0.481 4.973 4.480 0.020 0.000 0.312 180 M C -1.036 175.378 176.300 0.190 0.000 1.181 180 M CA -1.038 54.334 55.300 0.120 0.000 0.910 180 M CB 2.324 34.978 32.600 0.089 0.000 1.723 180 M HN -0.040 nan 8.290 nan 0.000 0.459 181 F N -1.029 118.964 119.950 0.072 0.000 2.629 181 F HA 0.845 5.384 4.527 0.019 0.000 0.316 181 F C -1.491 174.356 175.800 0.078 0.000 1.081 181 F CA -1.270 56.767 58.000 0.062 0.000 0.954 181 F CB 0.873 39.906 39.000 0.054 0.000 1.337 181 F HN 0.458 nan 8.300 nan 0.000 0.474 182 c N 2.056 120.798 118.600 0.235 0.000 2.376 182 c HA 0.920 5.502 4.570 0.020 0.000 0.335 182 c C -0.015 174.260 174.090 0.308 0.000 1.229 182 c CA -0.226 56.200 56.329 0.161 0.000 1.867 182 c CB 0.518 43.097 42.510 0.116 0.000 2.319 182 c HN 1.022 nan 8.230 nan 0.000 0.515 183 A N 2.547 125.533 122.820 0.276 0.000 2.411 183 A HA 0.680 5.012 4.320 0.020 0.000 0.285 183 A C -1.441 176.188 177.584 0.074 0.000 1.129 183 A CA -0.345 51.776 52.037 0.140 0.000 0.736 183 A CB 0.348 19.355 19.000 0.012 0.000 1.186 183 A HN 0.804 nan 8.150 nan 0.000 0.445 184 Y N 2.624 122.957 120.300 0.055 0.000 2.327 184 Y HA 0.297 4.859 4.550 0.020 0.000 0.336 184 Y C 1.270 177.188 175.900 0.031 0.000 1.035 184 Y CA -0.401 57.722 58.100 0.039 0.000 1.165 184 Y CB 1.271 39.752 38.460 0.035 0.000 1.181 184 Y HN 0.649 nan 8.280 nan 0.000 0.494 185 L N 2.250 123.559 121.223 0.143 0.000 2.362 185 L HA -0.152 4.200 4.340 0.020 0.000 0.219 185 L C 1.920 178.839 176.870 0.081 0.000 1.134 185 L CA 1.214 56.102 54.840 0.080 0.000 0.807 185 L CB -0.141 41.946 42.059 0.047 0.000 0.927 185 L HN 0.767 nan 8.230 nan 0.000 0.447 186 E N 0.301 120.568 120.200 0.112 0.000 2.478 186 E HA 0.155 4.517 4.350 0.020 0.000 0.194 186 E C 0.746 177.385 176.600 0.064 0.000 1.045 186 E CA 0.426 56.869 56.400 0.071 0.000 0.868 186 E CB 0.143 29.877 29.700 0.056 0.000 0.885 186 E HN 0.211 nan 8.360 nan 0.000 0.505 187 G N 2.015 110.873 108.800 0.097 0.000 3.137 187 G HA2 -0.258 3.714 3.960 0.020 0.000 0.686 187 G HA3 -0.258 3.714 3.960 0.020 0.000 0.686 187 G C -0.722 174.212 174.900 0.058 0.000 0.988 187 G CA -0.212 44.938 45.100 0.084 0.000 0.789 187 G HN 0.254 nan 8.290 nan 0.000 0.544 188 K N 0.755 121.182 120.400 0.045 0.000 6.744 188 K HA -0.102 4.230 4.320 0.020 0.000 0.720 188 K C -0.285 176.410 176.600 0.158 0.000 2.325 188 K CA 1.588 57.920 56.287 0.075 0.000 1.691 188 K CB -0.099 32.412 32.500 0.018 0.000 1.863 188 K HN 0.958 nan 8.250 nan 0.000 0.302 189 D N -0.166 120.305 120.400 0.117 0.000 2.768 189 D HA 0.326 4.978 4.640 0.020 0.000 0.327 189 D C -1.078 175.284 176.300 0.104 0.000 1.302 189 D CA -0.069 54.010 54.000 0.131 0.000 0.897 189 D CB 1.616 42.479 40.800 0.106 0.000 1.420 189 D HN 0.369 nan 8.370 nan 0.000 0.494 190 S N -0.570 115.204 115.700 0.124 0.000 2.654 190 S HA 0.773 5.254 4.470 0.020 0.000 0.283 190 S C -0.096 174.544 174.600 0.066 0.000 1.180 190 S CA -0.510 57.749 58.200 0.098 0.000 1.021 190 S CB 1.591 64.888 63.200 0.161 0.000 1.018 190 S HN 0.622 nan 8.310 nan 0.000 0.532 191 c N 0.473 119.111 118.600 0.063 0.000 3.335 191 c HA 0.558 5.140 4.570 0.020 0.000 0.356 191 c C -1.157 172.985 174.090 0.087 0.000 1.570 191 c CA -0.488 55.880 56.329 0.065 0.000 1.271 191 c CB 1.252 43.797 42.510 0.059 0.000 1.873 191 c HN 1.023 nan 8.230 nan 0.000 0.439 192 Q N 0.616 120.474 119.800 0.097 0.000 2.263 192 Q HA 0.423 4.775 4.340 0.020 0.000 0.289 192 Q C 0.905 176.996 176.000 0.153 0.000 1.061 192 Q CA 2.117 57.997 55.803 0.127 0.000 0.927 192 Q CB 0.344 29.156 28.738 0.123 0.000 1.154 192 Q HN 1.395 nan 8.270 nan 0.000 0.378 193 G N 2.789 111.708 108.800 0.198 0.000 2.218 193 G HA2 -0.200 3.772 3.960 0.020 0.000 0.216 193 G HA3 -0.200 3.772 3.960 0.020 0.000 0.216 193 G C 0.463 175.554 174.900 0.319 0.000 0.994 193 G CA 0.096 45.367 45.100 0.284 0.000 0.637 193 G HN 0.615 nan 8.290 nan 0.000 0.505 194 D N 0.960 121.483 120.400 0.205 0.000 2.346 194 D HA 0.220 4.872 4.640 0.020 0.000 0.206 194 D C 1.396 177.788 176.300 0.153 0.000 1.001 194 D CA 0.652 54.756 54.000 0.174 0.000 0.871 194 D CB 0.130 41.002 40.800 0.119 0.000 0.943 194 D HN 0.311 nan 8.370 nan 0.000 0.518 195 S N -0.422 115.374 115.700 0.160 0.000 2.599 195 S HA 0.207 4.689 4.470 0.020 0.000 0.303 195 S C 1.561 176.187 174.600 0.044 0.000 1.267 195 S CA 1.069 59.363 58.200 0.157 0.000 1.055 195 S CB 0.513 63.904 63.200 0.320 0.000 0.790 195 S HN 0.513 nan 8.310 nan 0.000 0.500 196 G N 2.417 111.223 108.800 0.010 0.000 2.225 196 G HA2 -0.204 3.768 3.960 0.020 0.000 0.254 196 G HA3 -0.204 3.768 3.960 0.020 0.000 0.254 196 G C 0.434 175.361 174.900 0.046 0.000 0.988 196 G CA 0.141 45.224 45.100 -0.028 0.000 0.625 196 G HN 1.134 nan 8.290 nan 0.000 0.527 197 G N 0.381 109.236 108.800 0.091 0.000 2.557 197 G HA2 0.655 4.627 3.960 0.020 0.000 0.292 197 G HA3 0.655 4.627 3.960 0.020 0.000 0.292 197 G C -2.336 172.643 174.900 0.132 0.000 1.237 197 G CA -0.603 44.567 45.100 0.117 0.000 0.978 197 G HN 0.263 nan 8.290 nan 0.000 0.498 198 P HA 0.319 nan 4.420 nan 0.000 0.279 198 P C -0.671 176.687 177.300 0.096 0.000 1.239 198 P CA -0.393 62.791 63.100 0.139 0.000 0.789 198 P CB 1.593 33.446 31.700 0.254 0.000 0.933 199 V N 4.061 124.009 119.914 0.057 0.000 2.349 199 V HA 0.234 4.365 4.120 0.020 0.000 0.284 199 V C 0.055 176.140 176.094 -0.015 0.000 1.014 199 V CA -0.631 61.666 62.300 -0.004 0.000 0.826 199 V CB 1.755 33.544 31.823 -0.055 0.000 1.009 199 V HN 0.235 nan 8.190 nan 0.000 0.431 200 V N 4.030 123.923 119.914 -0.035 0.000 2.384 200 V HA 0.423 4.555 4.120 0.020 0.000 0.287 200 V C -0.222 175.837 176.094 -0.059 0.000 1.020 200 V CA -0.298 61.952 62.300 -0.083 0.000 0.850 200 V CB 1.671 33.406 31.823 -0.148 0.000 0.987 200 V HN 0.963 nan 8.190 nan 0.000 0.436 201 c N 3.884 122.440 118.600 -0.073 0.000 2.316 201 c HA 0.507 5.089 4.570 0.020 0.000 0.324 201 c C 0.833 174.886 174.090 -0.062 0.000 1.226 201 c CA -0.494 55.793 56.329 -0.069 0.000 1.450 201 c CB 0.247 42.696 42.510 -0.102 0.000 2.123 201 c HN 1.207 nan 8.230 nan 0.000 0.454 202 S N 1.013 116.687 115.700 -0.043 0.000 3.559 202 S HA -0.102 4.380 4.470 0.020 0.000 0.369 202 S C 0.997 175.574 174.600 -0.038 0.000 0.987 202 S CA 1.130 59.309 58.200 -0.034 0.000 1.187 202 S CB -1.900 61.279 63.200 -0.035 0.000 0.914 202 S HN 2.835 nan 8.310 nan 0.000 0.480 203 G N -1.317 107.457 108.800 -0.043 0.000 2.162 203 G HA2 -0.280 3.692 3.960 0.020 0.000 0.260 203 G HA3 -0.280 3.692 3.960 0.020 0.000 0.260 203 G C 0.020 174.868 174.900 -0.087 0.000 0.976 203 G CA 0.867 45.934 45.100 -0.055 0.000 0.655 203 G HN 0.976 nan 8.290 nan 0.000 0.533 210 Q N 2.063 121.866 119.800 0.005 0.000 2.378 210 Q HA 0.502 4.854 4.340 0.020 0.000 0.216 210 Q C 0.590 176.723 176.000 0.223 0.000 0.892 210 Q CA 0.786 56.611 55.803 0.037 0.000 0.931 210 Q CB 1.903 30.584 28.738 -0.095 0.000 1.086 210 Q HN 0.740 nan 8.270 nan 0.000 0.528 211 G N 0.191 109.143 108.800 0.253 0.000 2.672 211 G HA2 0.689 4.661 3.960 0.020 0.000 0.292 211 G HA3 0.689 4.661 3.960 0.020 0.000 0.292 211 G C -1.274 173.753 174.900 0.210 0.000 1.375 211 G CA -0.542 44.779 45.100 0.369 0.000 0.890 211 G HN 0.015 nan 8.290 nan 0.000 0.476 212 I N 0.701 121.394 120.570 0.205 0.000 2.498 212 I HA 0.245 4.427 4.170 0.020 0.000 0.290 212 I C 0.002 176.250 176.117 0.219 0.000 1.032 212 I CA -1.083 60.317 61.300 0.166 0.000 1.073 212 I CB 2.383 40.436 38.000 0.088 0.000 1.251 212 I HN 0.132 nan 8.210 nan 0.000 0.426 213 V N 5.146 125.205 119.914 0.241 0.000 2.475 213 V HA -0.044 4.088 4.120 0.020 0.000 0.292 213 V C 0.821 176.936 176.094 0.035 0.000 1.003 213 V CA 0.792 63.175 62.300 0.139 0.000 1.120 213 V CB 0.621 32.546 31.823 0.170 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.124 120.744 115.700 -0.133 0.000 3.200 214 S HA 0.365 4.847 4.470 0.020 0.000 0.209 214 S C 0.043 174.738 174.600 0.159 0.000 0.869 214 S CA 0.006 58.282 58.200 0.127 0.000 0.820 214 S CB 0.527 63.798 63.200 0.118 0.000 0.834 214 S HN 0.873 nan 8.310 nan 0.000 0.622 215 W N 0.230 121.367 121.300 -0.272 0.000 3.018 215 W HA 0.693 5.365 4.660 0.020 0.000 0.382 215 W C -0.425 175.915 176.519 -0.299 0.000 1.161 215 W CA -0.490 56.699 57.345 -0.259 0.000 1.144 215 W CB 0.376 29.688 29.460 -0.248 0.000 1.499 215 W HN 0.617 nan 8.180 nan 0.000 0.596 216 G N 0.167 108.975 108.800 0.014 0.000 2.466 216 G HA2 0.405 4.377 3.960 0.020 0.000 0.291 216 G HA3 0.405 4.377 3.960 0.020 0.000 0.291 216 G C -1.858 173.179 174.900 0.228 0.000 1.460 216 G CA -0.247 44.769 45.100 -0.139 0.000 0.791 216 G HN 0.677 nan 8.290 nan 0.000 0.505 220 c N 0.857 119.500 118.600 0.071 0.000 3.290 220 c HA 0.807 5.389 4.570 0.020 0.000 0.206 220 c C -0.140 173.989 174.090 0.065 0.000 1.639 220 c CA -0.407 55.962 56.329 0.066 0.000 1.408 220 c CB -1.354 41.193 42.510 0.063 0.000 2.197 220 c HN 0.630 nan 8.230 nan 0.000 0.508 221 Q N 0.722 120.557 119.800 0.059 0.000 2.938 221 Q HA 0.092 4.444 4.340 0.020 0.000 0.230 221 Q C -1.382 174.640 176.000 0.037 0.000 1.008 221 Q CA -0.658 55.172 55.803 0.045 0.000 0.925 221 Q CB 1.034 29.797 28.738 0.042 0.000 2.116 221 Q HN 0.695 nan 8.270 nan 0.000 0.515 222 K N 1.656 122.072 120.400 0.027 0.000 2.448 222 K HA 0.192 4.524 4.320 0.020 0.000 0.278 222 K C -0.025 176.573 176.600 -0.003 0.000 1.009 222 K CA 0.130 56.429 56.287 0.021 0.000 0.995 222 K CB 0.317 32.826 32.500 0.017 0.000 0.917 222 K HN 0.668 nan 8.250 nan 0.000 0.481 223 N N 0.599 119.295 118.700 -0.006 0.000 2.863 223 N HA -0.136 4.616 4.740 0.020 0.000 0.245 223 N C -1.144 174.300 175.510 -0.111 0.000 1.001 223 N CA 1.231 54.254 53.050 -0.045 0.000 0.901 223 N CB -0.578 37.876 38.487 -0.055 0.000 1.124 223 N HN 0.666 nan 8.380 nan 0.000 0.582 224 K N 0.445 120.800 120.400 -0.075 0.000 2.606 224 K HA 0.347 4.679 4.320 0.020 0.000 0.196 224 K C -2.421 174.211 176.600 0.054 0.000 1.048 224 K CA -1.333 54.895 56.287 -0.098 0.000 1.017 224 K CB 1.604 34.084 32.500 -0.032 0.000 1.413 224 K HN 0.116 nan 8.250 nan 0.000 0.568 225 P HA 0.029 nan 4.420 nan 0.000 0.272 225 P C 0.549 177.901 177.300 0.087 0.000 1.230 225 P CA -0.168 62.997 63.100 0.108 0.000 0.788 225 P CB 0.677 32.435 31.700 0.098 0.000 0.949 226 G N 0.287 109.104 108.800 0.028 0.000 2.544 226 G HA2 0.388 4.360 3.960 0.020 0.000 0.242 226 G HA3 0.388 4.360 3.960 0.020 0.000 0.242 226 G C -0.701 173.896 174.900 -0.505 0.000 1.247 226 G CA -0.306 44.647 45.100 -0.245 0.000 0.840 226 G HN 0.357 nan 8.290 nan 0.000 0.578 227 V N 1.922 121.205 119.914 -1.052 0.000 2.448 227 V HA 0.441 4.573 4.120 0.020 0.000 0.295 227 V C -1.038 174.313 176.094 -1.239 0.000 1.025 227 V CA -0.658 60.957 62.300 -1.143 0.000 0.859 227 V CB 0.988 31.743 31.823 -1.780 0.000 0.988 227 V HN 0.638 nan 8.190 nan 0.000 0.431 228 Y N 0.922 120.814 120.300 -0.680 0.000 2.446 228 Y HA 0.489 5.051 4.550 0.019 0.000 0.345 228 Y C 0.849 176.464 175.900 -0.475 0.000 0.984 228 Y CA -0.854 56.864 58.100 -0.635 0.000 1.058 228 Y CB 1.914 39.725 38.460 -1.083 0.000 1.220 228 Y HN 0.543 nan 8.280 nan 0.000 0.455 229 T N 2.887 117.408 114.554 -0.055 0.000 2.888 229 T HA 0.045 4.406 4.350 0.020 0.000 0.301 229 T C 0.107 174.950 174.700 0.239 0.000 1.001 229 T CA -0.433 61.720 62.100 0.088 0.000 1.147 229 T CB 0.149 69.060 68.868 0.072 0.000 0.931 229 T HN 0.384 nan 8.240 nan 0.000 0.541 230 K N 3.854 124.473 120.400 0.365 0.000 2.127 230 K HA 0.179 4.511 4.320 0.020 0.000 0.261 230 K C 1.066 177.905 176.600 0.398 0.000 1.129 230 K CA -0.313 56.262 56.287 0.480 0.000 0.993 230 K CB -0.133 32.592 32.500 0.374 0.000 1.410 230 K HN 0.399 nan 8.250 nan 0.000 0.380 231 V N 2.926 123.061 119.914 0.368 0.000 2.568 231 V HA -0.348 3.784 4.120 0.020 0.000 0.253 231 V C 2.270 178.515 176.094 0.250 0.000 1.072 231 V CA 1.853 64.354 62.300 0.335 0.000 1.084 231 V CB -1.032 30.921 31.823 0.218 0.000 0.676 231 V HN 0.965 nan 8.190 nan 0.000 0.469 232 c N 0.319 119.005 118.600 0.143 0.000 2.419 232 c HA -0.056 4.525 4.570 0.020 0.000 0.283 232 c C 2.252 176.345 174.090 0.005 0.000 1.373 232 c CA 0.461 56.825 56.329 0.058 0.000 1.781 232 c CB -1.626 40.888 42.510 0.006 0.000 1.886 232 c HN 0.587 nan 8.230 nan 0.000 0.520 233 N N 0.237 118.898 118.700 -0.065 0.000 2.512 233 N HA 0.007 4.759 4.740 0.020 0.000 0.183 233 N C 0.727 175.986 175.510 -0.418 0.000 1.073 233 N CA 1.149 54.007 53.050 -0.321 0.000 0.911 233 N CB -0.349 37.810 38.487 -0.547 0.000 0.964 233 N HN 0.766 nan 8.380 nan 0.000 0.447 234 Y N -1.178 119.186 120.300 0.107 0.000 2.500 234 Y HA 0.256 4.818 4.550 0.020 0.000 0.246 234 Y C 1.872 177.905 175.900 0.223 0.000 1.146 234 Y CA -0.289 57.929 58.100 0.197 0.000 1.230 234 Y CB 0.165 38.765 38.460 0.234 0.000 1.214 234 Y HN -0.223 nan 8.280 nan 0.000 0.526 235 V N -0.600 119.446 119.914 0.221 0.000 2.332 235 V HA -0.313 3.819 4.120 0.020 0.000 0.248 235 V C 2.108 178.270 176.094 0.114 0.000 1.055 235 V CA 2.491 64.878 62.300 0.146 0.000 1.038 235 V CB -0.762 31.106 31.823 0.076 0.000 0.651 235 V HN 0.355 nan 8.190 nan 0.000 0.450 236 S N -1.458 114.312 115.700 0.115 0.000 2.368 236 S HA -0.251 4.231 4.470 0.020 0.000 0.225 236 S C 1.497 176.170 174.600 0.121 0.000 1.030 236 S CA 1.730 59.983 58.200 0.089 0.000 0.999 236 S CB -0.503 62.746 63.200 0.081 0.000 0.844 236 S HN 0.788 nan 8.310 nan 0.000 0.459 237 W N 2.380 123.720 121.300 0.067 0.000 2.338 237 W HA -0.100 4.572 4.660 0.019 0.000 0.304 237 W C 1.663 178.197 176.519 0.024 0.000 1.212 237 W CA 1.092 58.485 57.345 0.080 0.000 1.264 237 W CB -0.496 29.096 29.460 0.220 0.000 1.142 237 W HN 0.200 nan 8.180 nan 0.000 0.512 238 I N 0.629 121.193 120.570 -0.011 0.000 2.163 238 I HA -0.323 3.858 4.170 0.020 0.000 0.240 238 I C 2.450 178.344 176.117 -0.372 0.000 1.081 238 I CA 1.738 62.867 61.300 -0.285 0.000 1.353 238 I CB -0.659 37.327 38.000 -0.022 0.000 1.054 238 I HN -0.095 nan 8.210 nan 0.000 0.407 239 K N 0.145 120.421 120.400 -0.206 0.000 2.057 239 K HA -0.253 4.079 4.320 0.020 0.000 0.207 239 K C 2.187 178.638 176.600 -0.250 0.000 1.049 239 K CA 1.430 57.590 56.287 -0.213 0.000 0.931 239 K CB -0.168 32.264 32.500 -0.112 0.000 0.714 239 K HN 0.125 nan 8.250 nan 0.000 0.440 240 Q N 0.497 120.165 119.800 -0.220 0.000 2.167 240 Q HA -0.077 4.275 4.340 0.020 0.000 0.202 240 Q C 1.670 177.487 176.000 -0.305 0.000 0.970 240 Q CA 1.762 57.442 55.803 -0.204 0.000 0.855 240 Q CB -0.096 28.570 28.738 -0.121 0.000 0.911 240 Q HN 0.180 nan 8.270 nan 0.000 0.438 241 T N 0.373 114.622 114.554 -0.508 0.000 2.812 241 T HA -0.016 4.346 4.350 0.020 0.000 0.264 241 T C 1.677 176.017 174.700 -0.600 0.000 1.042 241 T CA 1.171 62.912 62.100 -0.598 0.000 1.140 241 T CB -0.146 68.114 68.868 -1.014 0.000 0.870 241 T HN 0.249 nan 8.240 nan 0.000 0.445 242 I N 1.305 121.394 120.570 -0.801 0.000 2.226 242 I HA -0.160 4.022 4.170 0.020 0.000 0.245 242 I C 2.807 178.635 176.117 -0.481 0.000 1.100 242 I CA 1.090 61.734 61.300 -1.093 0.000 1.374 242 I CB -0.365 36.964 38.000 -1.119 0.000 1.057 242 I HN 0.196 nan 8.210 nan 0.000 0.413 243 A N 0.111 122.737 122.820 -0.324 0.000 2.066 243 A HA -0.102 4.230 4.320 0.020 0.000 0.218 243 A C 2.040 179.569 177.584 -0.092 0.000 1.157 243 A CA 1.490 53.430 52.037 -0.161 0.000 0.670 243 A CB -0.380 18.541 19.000 -0.132 0.000 0.804 243 A HN 0.498 nan 8.150 nan 0.000 0.453 244 S N -0.883 114.753 115.700 -0.107 0.000 2.574 244 S HA 0.317 4.799 4.470 0.020 0.000 0.242 244 S C 0.130 174.734 174.600 0.007 0.000 0.982 244 S CA -0.747 57.426 58.200 -0.045 0.000 0.977 244 S CB -0.174 62.992 63.200 -0.056 0.000 0.814 244 S HN 0.438 nan 8.310 nan 0.000 0.464 245 N N 0.000 118.738 118.700 0.063 0.000 1.763 245 N HA 0.000 4.752 4.740 0.020 0.000 0.220 245 N CA 0.000 53.156 53.050 0.177 0.000 0.885 245 N CB 0.000 38.680 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667