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 2e6h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XGHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.384 176.300 0.140 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 R N 1.131 121.730 120.500 0.164 0.000 2.338 2 R HA 0.840 5.180 4.340 -0.000 0.000 0.317 2 R C -1.304 175.124 176.300 0.213 0.000 0.968 2 R CA -0.479 55.776 56.100 0.257 0.000 0.849 2 R CB 1.646 32.131 30.300 0.308 0.000 1.128 2 R HN 0.603 nan 8.270 nan 0.000 0.448 3 I N 3.711 124.401 120.570 0.201 0.000 2.433 3 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 3 I C -0.935 175.265 176.117 0.138 0.000 1.001 3 I CA -1.166 60.212 61.300 0.131 0.000 1.119 3 I CB 1.884 39.925 38.000 0.069 0.000 1.289 3 I HN 0.291 nan 8.210 nan 0.000 0.438 4 L N 8.068 129.357 121.223 0.110 0.000 2.282 4 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 4 L C -0.825 176.048 176.870 0.005 0.000 1.033 4 L CA -0.266 54.624 54.840 0.084 0.000 0.807 4 L CB 1.512 43.645 42.059 0.124 0.000 1.209 4 L HN 0.331 nan 8.230 nan 0.000 0.423 5 V N 4.810 124.675 119.914 -0.081 0.000 2.495 5 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 5 V C 0.124 176.115 176.094 -0.173 0.000 1.031 5 V CA -0.246 61.958 62.300 -0.160 0.000 0.871 5 V CB 1.574 33.214 31.823 -0.306 0.000 0.988 5 V HN 0.939 nan 8.190 nan 0.000 0.432 6 T N 3.441 117.911 114.554 -0.140 0.000 2.696 6 T HA 0.689 5.039 4.350 -0.000 0.000 0.291 6 T C -1.344 173.277 174.700 -0.133 0.000 1.095 6 T CA -0.407 61.616 62.100 -0.129 0.000 1.026 6 T CB 1.958 70.804 68.868 -0.038 0.000 1.390 6 T HN 0.962 nan 8.240 nan 0.000 0.513 7 N N 0.072 118.708 118.700 -0.106 0.000 3.449 7 N HA 0.334 5.074 4.740 -0.000 0.000 0.312 7 N C -0.572 174.915 175.510 -0.039 0.000 1.557 7 N CA -0.368 52.633 53.050 -0.081 0.000 0.864 7 N CB 0.705 39.115 38.487 -0.128 0.000 1.799 7 N HN 0.569 nan 8.380 nan 0.000 0.554 8 D N -1.993 118.396 120.400 -0.018 0.000 2.473 8 D HA 0.205 4.845 4.640 -0.000 0.000 0.230 8 D C -0.005 176.318 176.300 0.038 0.000 1.097 8 D CA 0.332 54.344 54.000 0.021 0.000 0.861 8 D CB 0.257 41.069 40.800 0.020 0.000 1.114 8 D HN 0.442 nan 8.370 nan 0.000 0.500 9 D N 0.204 120.617 120.400 0.022 0.000 2.347 9 D HA 0.218 4.858 4.640 -0.000 0.000 0.215 9 D C 1.136 177.462 176.300 0.043 0.000 0.976 9 D CA 1.106 55.133 54.000 0.045 0.000 0.884 9 D CB 0.591 41.422 40.800 0.050 0.000 0.915 9 D HN 0.349 nan 8.370 nan 0.000 0.526 10 G N 0.803 109.600 108.800 -0.005 0.000 2.570 10 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 10 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 10 G C 0.331 175.165 174.900 -0.111 0.000 1.257 10 G CA -0.422 44.663 45.100 -0.026 0.000 0.846 10 G HN 0.080 nan 8.290 nan 0.000 0.627 11 I N -0.073 120.362 120.570 -0.224 0.000 2.657 11 I HA 0.006 4.176 4.170 -0.000 0.000 0.261 11 I C 1.945 177.933 176.117 -0.215 0.000 1.212 11 I CA 1.694 62.773 61.300 -0.368 0.000 1.453 11 I CB -0.215 37.411 38.000 -0.622 0.000 1.092 11 I HN 0.526 nan 8.210 nan 0.000 0.452 12 Y N -1.036 119.374 120.300 0.184 0.000 2.478 12 Y HA 0.306 4.856 4.550 -0.000 0.000 0.261 12 Y C 1.688 177.727 175.900 0.233 0.000 1.127 12 Y CA -0.074 58.175 58.100 0.250 0.000 1.288 12 Y CB -0.726 37.838 38.460 0.175 0.000 1.084 12 Y HN -0.009 nan 8.280 nan 0.000 0.530 13 S N 3.350 119.190 115.700 0.232 0.000 2.546 13 S HA 0.007 4.477 4.470 -0.000 0.000 0.290 13 S C -1.142 173.559 174.600 0.168 0.000 1.290 13 S CA -1.097 57.197 58.200 0.156 0.000 1.069 13 S CB 0.759 63.985 63.200 0.043 0.000 0.846 13 S HN 0.127 nan 8.310 nan 0.000 0.495 14 P HA 0.057 nan 4.420 nan 0.000 0.225 14 P C 1.426 178.556 177.300 -0.283 0.000 1.156 14 P CA 1.009 64.189 63.100 0.134 0.000 0.787 14 P CB -0.323 31.522 31.700 0.242 0.000 0.802 15 G N 0.596 109.132 108.800 -0.440 0.000 2.443 15 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 15 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 15 G C 1.463 176.021 174.900 -0.569 0.000 1.131 15 G CA 0.313 44.865 45.100 -0.913 0.000 0.775 15 G HN 0.235 nan 8.290 nan 0.000 0.547 16 L N -0.561 120.404 121.223 -0.429 0.000 2.027 16 L HA 0.097 4.437 4.340 -0.000 0.000 0.206 16 L C 2.477 178.928 176.870 -0.699 0.000 1.074 16 L CA 1.601 56.089 54.840 -0.586 0.000 0.745 16 L CB -0.573 41.032 42.059 -0.758 0.000 0.898 16 L HN 0.395 nan 8.230 nan 0.000 0.433 17 W N -0.649 120.488 121.300 -0.271 0.000 2.467 17 W HA 0.032 4.692 4.660 -0.000 0.000 0.275 17 W C 2.498 178.874 176.519 -0.238 0.000 1.239 17 W CA 0.909 58.107 57.345 -0.244 0.000 1.266 17 W CB -0.586 28.812 29.460 -0.102 0.000 1.112 17 W HN 0.259 nan 8.180 nan 0.000 0.576 18 A N 0.246 122.971 122.820 -0.160 0.000 1.902 18 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 18 A C 1.928 179.400 177.584 -0.187 0.000 1.181 18 A CA 1.596 53.530 52.037 -0.171 0.000 0.623 18 A CB -0.939 17.790 19.000 -0.452 0.000 0.818 18 A HN 0.259 nan 8.150 nan 0.000 0.443 19 L N -0.257 120.775 121.223 -0.318 0.000 2.056 19 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 19 L C 2.665 179.345 176.870 -0.317 0.000 1.078 19 L CA 2.113 56.745 54.840 -0.346 0.000 0.749 19 L CB -0.879 40.931 42.059 -0.415 0.000 0.901 19 L HN 0.342 nan 8.230 nan 0.000 0.433 20 A N -0.839 121.730 122.820 -0.419 0.000 1.908 20 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 20 A C 2.321 179.726 177.584 -0.297 0.000 1.181 20 A CA 1.794 53.482 52.037 -0.581 0.000 0.627 20 A CB -0.741 17.571 19.000 -1.147 0.000 0.818 20 A HN 0.554 nan 8.150 nan 0.000 0.445 21 E N 0.404 120.577 120.200 -0.046 0.000 2.051 21 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 21 E C 2.253 178.934 176.600 0.134 0.000 0.991 21 E CA 1.390 57.946 56.400 0.260 0.000 0.799 21 E CB -0.417 29.429 29.700 0.243 0.000 0.748 21 E HN 0.447 nan 8.360 nan 0.000 0.449 22 A N 1.454 124.305 122.820 0.052 0.000 1.883 22 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 22 A C 2.482 180.159 177.584 0.155 0.000 1.186 22 A CA 2.527 54.610 52.037 0.078 0.000 0.624 22 A CB -0.910 18.106 19.000 0.026 0.000 0.822 22 A HN 0.367 nan 8.150 nan 0.000 0.444 23 A N 0.305 123.173 122.820 0.081 0.000 2.024 23 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 23 A C 2.374 180.073 177.584 0.193 0.000 1.164 23 A CA 2.183 54.313 52.037 0.155 0.000 0.643 23 A CB -0.960 18.032 19.000 -0.014 0.000 0.806 23 A HN 1.096 nan 8.150 nan 0.000 0.451 24 S N -0.816 114.972 115.700 0.146 0.000 2.507 24 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 24 S C 1.293 175.908 174.600 0.025 0.000 0.988 24 S CA 0.968 59.249 58.200 0.135 0.000 0.944 24 S CB -0.236 63.110 63.200 0.245 0.000 0.762 24 S HN 0.560 nan 8.310 nan 0.000 0.526 25 Q N -0.201 119.567 119.800 -0.053 0.000 2.415 25 Q HA 0.288 4.628 4.340 -0.000 0.000 0.206 25 Q C -0.152 175.463 176.000 -0.642 0.000 0.946 25 Q CA 0.364 55.961 55.803 -0.343 0.000 0.951 25 Q CB -0.356 28.085 28.738 -0.495 0.000 1.026 25 Q HN 0.765 nan 8.270 nan 0.000 0.510 26 F N -1.383 118.580 119.950 0.021 0.000 2.915 26 F HA 0.432 4.959 4.527 -0.000 0.000 0.347 26 F C 0.959 176.779 175.800 0.034 0.000 1.104 26 F CA 0.007 58.025 58.000 0.029 0.000 1.126 26 F CB 1.444 40.468 39.000 0.040 0.000 1.145 26 F HN -0.009 nan 8.300 nan 0.000 0.541 27 G N 0.177 109.072 108.800 0.158 0.000 2.315 27 G HA2 0.231 4.191 3.960 -0.000 0.000 0.294 27 G HA3 0.231 4.191 3.960 -0.000 0.000 0.294 27 G C -1.745 173.180 174.900 0.042 0.000 1.300 27 G CA -1.015 44.150 45.100 0.108 0.000 0.843 27 G HN -0.077 nan 8.290 nan 0.000 0.527 28 E N -0.168 120.041 120.200 0.014 0.000 2.257 28 E HA 0.455 4.805 4.350 -0.000 0.000 0.278 28 E C -0.162 176.237 176.600 -0.336 0.000 1.049 28 E CA -0.390 55.928 56.400 -0.137 0.000 0.876 28 E CB 0.947 30.612 29.700 -0.059 0.000 1.035 28 E HN 0.315 nan 8.360 nan 0.000 0.419 29 V N 5.801 125.469 119.914 -0.410 0.000 2.539 29 V HA 0.393 4.513 4.120 -0.000 0.000 0.292 29 V C -0.523 175.060 176.094 -0.852 0.000 1.045 29 V CA -0.305 61.752 62.300 -0.406 0.000 0.945 29 V CB 0.742 32.515 31.823 -0.082 0.000 0.993 29 V HN 0.541 nan 8.190 nan 0.000 0.464 30 F N 2.435 122.235 119.950 -0.250 0.000 2.569 30 F HA 0.651 5.178 4.527 -0.000 0.000 0.312 30 F C -0.247 175.285 175.800 -0.448 0.000 1.109 30 F CA -0.893 56.753 58.000 -0.590 0.000 0.919 30 F CB 2.035 40.249 39.000 -1.310 0.000 1.211 30 F HN 0.134 nan 8.300 nan 0.000 0.446 31 V N 2.422 122.236 119.914 -0.166 0.000 2.513 31 V HA 0.870 4.990 4.120 -0.000 0.000 0.299 31 V C -0.528 175.653 176.094 0.145 0.000 1.035 31 V CA -0.761 61.471 62.300 -0.114 0.000 0.889 31 V CB 1.597 33.254 31.823 -0.276 0.000 0.988 31 V HN 0.890 nan 8.190 nan 0.000 0.440 32 A N 3.797 126.674 122.820 0.095 0.000 2.530 32 A HA 0.918 5.238 4.320 -0.000 0.000 0.279 32 A C -0.449 177.150 177.584 0.025 0.000 1.109 32 A CA -0.007 52.140 52.037 0.183 0.000 0.763 32 A CB 1.261 20.415 19.000 0.257 0.000 1.257 32 A HN 1.389 nan 8.150 nan 0.000 0.424 33 A N 3.263 126.072 122.820 -0.018 0.000 2.469 33 A HA 0.980 5.300 4.320 -0.000 0.000 0.299 33 A C -3.178 174.389 177.584 -0.030 0.000 1.098 33 A CA -1.980 50.011 52.037 -0.077 0.000 0.737 33 A CB 1.182 20.057 19.000 -0.208 0.000 1.312 33 A HN 0.457 nan 8.150 nan 0.000 0.414 34 P HA 0.161 nan 4.420 nan 0.000 0.266 34 P C -0.751 176.564 177.300 0.024 0.000 1.195 34 P CA 0.483 63.599 63.100 0.028 0.000 0.768 34 P CB 0.576 32.300 31.700 0.041 0.000 0.838 43 H N -0.432 118.660 119.070 0.037 0.000 2.986 43 H HA 0.526 5.082 4.556 -0.000 0.000 0.267 43 H C 1.465 176.807 175.328 0.024 0.000 1.072 43 H CA 0.553 56.623 56.048 0.037 0.000 1.202 43 H CB 0.904 30.697 29.762 0.052 0.000 1.535 43 H HN 0.736 nan 8.280 nan 0.000 0.522 44 A N 1.095 123.981 122.820 0.110 0.000 2.246 44 A HA 0.456 4.776 4.320 -0.000 0.000 0.291 44 A C 0.334 177.950 177.584 0.053 0.000 1.103 44 A CA -0.535 51.540 52.037 0.063 0.000 0.844 44 A CB 0.326 19.349 19.000 0.040 0.000 1.136 44 A HN 0.183 nan 8.150 nan 0.000 0.500 45 I N 1.135 121.728 120.570 0.039 0.000 2.533 45 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 45 I C 0.343 176.490 176.117 0.050 0.000 1.109 45 I CA 0.204 61.536 61.300 0.053 0.000 1.412 45 I CB 0.845 38.884 38.000 0.065 0.000 1.396 45 I HN 0.552 nan 8.210 nan 0.000 0.543 46 T N 7.332 121.922 114.554 0.060 0.000 2.817 46 T HA 0.247 4.597 4.350 -0.000 0.000 0.295 46 T C 0.200 174.942 174.700 0.071 0.000 0.958 46 T CA -0.102 62.040 62.100 0.071 0.000 1.157 46 T CB 0.135 69.073 68.868 0.116 0.000 0.898 46 T HN 0.184 nan 8.240 nan 0.000 0.536 47 I N 1.949 122.556 120.570 0.062 0.000 2.525 47 I HA 0.424 4.594 4.170 -0.000 0.000 0.301 47 I C 1.000 177.162 176.117 0.075 0.000 0.992 47 I CA -1.154 60.178 61.300 0.054 0.000 1.162 47 I CB 0.906 38.926 38.000 0.034 0.000 1.332 47 I HN 0.860 nan 8.210 nan 0.000 0.458 48 A N 4.478 127.331 122.820 0.055 0.000 2.311 48 A HA -0.249 4.071 4.320 -0.000 0.000 0.284 48 A C 0.019 177.678 177.584 0.126 0.000 1.409 48 A CA 1.408 53.480 52.037 0.058 0.000 0.764 48 A CB -2.044 16.980 19.000 0.041 0.000 1.095 48 A HN 0.977 nan 8.150 nan 0.000 0.369 49 H N -0.736 118.328 119.070 -0.011 0.000 3.267 49 H HA 0.443 4.999 4.556 -0.000 0.000 0.319 49 H C -2.643 172.677 175.328 -0.013 0.000 1.191 49 H CA -0.371 55.673 56.048 -0.008 0.000 1.562 49 H CB 1.137 30.898 29.762 -0.002 0.000 2.076 49 H HN 0.257 nan 8.280 nan 0.000 0.429 50 P HA 0.005 nan 4.420 nan 0.000 0.261 50 P C -0.627 176.542 177.300 -0.219 0.000 1.173 50 P CA 0.062 63.026 63.100 -0.225 0.000 0.760 50 P CB 1.090 32.669 31.700 -0.202 0.000 0.783 51 V N 5.132 124.971 119.914 -0.126 0.000 2.555 51 V HA 0.374 4.494 4.120 -0.000 0.000 0.302 51 V C 0.655 176.679 176.094 -0.116 0.000 1.038 51 V CA -0.799 61.450 62.300 -0.085 0.000 0.887 51 V CB 1.849 33.642 31.823 -0.050 0.000 0.991 51 V HN 0.517 nan 8.190 nan 0.000 0.434 52 R N 2.911 123.349 120.500 -0.103 0.000 2.428 52 R HA 0.868 5.208 4.340 -0.000 0.000 0.294 52 R C -0.426 175.680 176.300 -0.324 0.000 1.000 52 R CA -0.437 55.534 56.100 -0.216 0.000 0.960 52 R CB 1.763 32.012 30.300 -0.086 0.000 1.076 52 R HN 0.811 nan 8.270 nan 0.000 0.475 53 A N 2.706 125.173 122.820 -0.588 0.000 2.488 53 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 53 A C -1.735 175.528 177.584 -0.535 0.000 1.044 53 A CA -0.714 51.079 52.037 -0.406 0.000 0.693 53 A CB 1.206 20.077 19.000 -0.215 0.000 1.272 53 A HN 0.623 nan 8.150 nan 0.000 0.402 54 Y N 0.941 121.423 120.300 0.303 0.000 2.462 54 Y HA 0.551 5.101 4.550 -0.000 0.000 0.346 54 Y C -2.524 173.537 175.900 0.268 0.000 0.976 54 Y CA -2.611 55.659 58.100 0.283 0.000 1.044 54 Y CB 1.729 40.295 38.460 0.176 0.000 1.230 54 Y HN 0.432 nan 8.280 nan 0.000 0.455 55 P HA 0.017 nan 4.420 nan 0.000 0.266 55 P C -0.766 176.542 177.300 0.014 0.000 1.195 55 P CA 0.575 63.501 63.100 -0.290 0.000 0.768 55 P CB 0.408 32.008 31.700 -0.167 0.000 0.838 56 H N 3.489 122.499 119.070 -0.100 0.000 2.717 56 H HA 0.406 4.962 4.556 -0.000 0.000 0.366 56 H C -2.662 172.699 175.328 0.055 0.000 1.132 56 H CA -2.212 53.863 56.048 0.045 0.000 1.180 56 H CB 2.287 32.120 29.762 0.119 0.000 1.678 56 H HN 0.270 nan 8.280 nan 0.000 0.537 57 P HA 0.132 nan 4.420 nan 0.000 0.290 57 P C -0.632 176.760 177.300 0.154 0.000 1.276 57 P CA -0.557 62.576 63.100 0.055 0.000 0.808 57 P CB 1.326 32.984 31.700 -0.071 0.000 0.966 58 S N 4.187 119.905 115.700 0.029 0.000 2.564 58 S HA 0.297 4.766 4.470 -0.000 0.000 0.278 58 S C -1.878 172.514 174.600 -0.345 0.000 1.333 58 S CA -1.168 56.873 58.200 -0.266 0.000 1.048 58 S CB -0.767 62.367 63.200 -0.110 0.000 0.900 58 S HN 0.429 nan 8.310 nan 0.000 0.505 59 P HA -0.060 nan 4.420 nan 0.000 0.264 59 P C 0.653 177.820 177.300 -0.222 0.000 1.173 59 P CA -0.277 62.587 63.100 -0.393 0.000 0.761 59 P CB 0.363 31.719 31.700 -0.573 0.000 0.794 60 L N 2.818 123.945 121.223 -0.161 0.000 1.978 60 L HA -0.201 4.139 4.340 -0.000 0.000 0.218 60 L C 1.481 178.168 176.870 -0.306 0.000 1.075 60 L CA 2.003 56.698 54.840 -0.241 0.000 0.767 60 L CB -1.848 40.027 42.059 -0.307 0.000 0.890 60 L HN 0.530 nan 8.230 nan 0.000 0.434 61 H N -0.506 118.528 119.070 -0.060 0.000 2.680 61 H HA 0.674 5.230 4.556 -0.000 0.000 0.224 61 H C -0.238 175.075 175.328 -0.025 0.000 1.866 61 H CA 0.363 56.392 56.048 -0.032 0.000 1.302 61 H CB -0.209 29.548 29.762 -0.008 0.000 1.709 61 H HN 0.297 nan 8.280 nan 0.000 0.537 62 A N 1.456 124.286 122.820 0.016 0.000 2.590 62 A HA 0.443 4.763 4.320 -0.000 0.000 0.296 62 A C -2.845 174.720 177.584 -0.031 0.000 1.050 62 A CA -1.555 50.515 52.037 0.055 0.000 0.697 62 A CB 0.615 19.660 19.000 0.075 0.000 1.277 62 A HN 0.184 nan 8.150 nan 0.000 0.411 63 P HA 0.086 nan 4.420 nan 0.000 0.270 63 P C -0.388 176.575 177.300 -0.562 0.000 1.221 63 P CA 0.085 62.986 63.100 -0.333 0.000 0.788 63 P CB 0.212 31.640 31.700 -0.454 0.000 0.904 64 H N 2.136 120.890 119.070 -0.526 0.000 2.764 64 H HA 0.213 4.769 4.556 -0.000 0.000 0.341 64 H C -1.191 173.780 175.328 -0.595 0.000 1.072 64 H CA 0.330 56.144 56.048 -0.390 0.000 1.444 64 H CB 0.007 29.640 29.762 -0.215 0.000 1.458 64 H HN 0.171 nan 8.280 nan 0.000 0.572 65 F N 4.935 124.426 119.950 -0.765 0.000 2.562 65 F HA 0.300 4.827 4.527 -0.000 0.000 0.319 65 F C -2.196 173.316 175.800 -0.479 0.000 1.154 65 F CA -2.350 55.378 58.000 -0.454 0.000 0.931 65 F CB 1.853 40.851 39.000 -0.003 0.000 1.198 65 F HN 0.467 nan 8.300 nan 0.000 0.444 66 P HA 0.428 nan 4.420 nan 0.000 0.268 66 P C -1.026 176.423 177.300 0.248 0.000 1.205 66 P CA 0.064 63.276 63.100 0.187 0.000 0.771 66 P CB 0.935 32.908 31.700 0.455 0.000 0.858 67 A N 2.718 125.710 122.820 0.286 0.000 2.604 67 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 67 A C -1.974 175.749 177.584 0.232 0.000 1.067 67 A CA -0.384 51.860 52.037 0.344 0.000 0.683 67 A CB 1.040 20.259 19.000 0.363 0.000 1.281 67 A HN 0.405 nan 8.150 nan 0.000 0.407 68 Y N 0.161 120.650 120.300 0.315 0.000 2.512 68 Y HA 0.630 5.180 4.550 -0.000 0.000 0.348 68 Y C 0.508 176.496 175.900 0.147 0.000 0.990 68 Y CA -0.610 57.640 58.100 0.251 0.000 1.033 68 Y CB 2.192 40.764 38.460 0.187 0.000 1.259 68 Y HN 0.818 nan 8.280 nan 0.000 0.461 69 R N 1.171 121.877 120.500 0.344 0.000 2.393 69 R HA 0.821 5.161 4.340 -0.000 0.000 0.310 69 R C -1.920 174.529 176.300 0.247 0.000 0.968 69 R CA -0.771 55.450 56.100 0.201 0.000 0.867 69 R CB 1.237 31.667 30.300 0.217 0.000 1.124 69 R HN 0.362 nan 8.270 nan 0.000 0.450 70 V N 3.673 123.677 119.914 0.149 0.000 2.459 70 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 70 V C 0.441 176.604 176.094 0.114 0.000 1.029 70 V CA -1.065 61.299 62.300 0.107 0.000 0.874 70 V CB 1.672 33.530 31.823 0.058 0.000 0.985 70 V HN 0.742 nan 8.190 nan 0.000 0.438 71 R N 3.682 124.250 120.500 0.114 0.000 4.138 71 R HA 0.503 4.843 4.340 -0.000 0.000 0.206 71 R C 0.377 176.729 176.300 0.087 0.000 1.667 71 R CA 0.123 56.299 56.100 0.127 0.000 1.481 71 R CB 0.229 30.622 30.300 0.156 0.000 1.388 71 R HN 0.959 nan 8.270 nan 0.000 0.776 72 G N -0.523 108.326 108.800 0.080 0.000 2.570 72 G HA2 0.148 4.108 3.960 -0.000 0.000 0.310 72 G HA3 0.148 4.108 3.960 -0.000 0.000 0.310 72 G C -0.677 174.269 174.900 0.076 0.000 1.266 72 G CA -0.452 44.692 45.100 0.075 0.000 0.825 72 G HN 0.168 nan 8.290 nan 0.000 0.483 73 T N -1.235 113.365 114.554 0.077 0.000 2.874 73 T HA 0.534 4.884 4.350 -0.000 0.000 0.281 73 T C -1.636 173.117 174.700 0.089 0.000 0.994 73 T CA -1.090 61.067 62.100 0.095 0.000 1.015 73 T CB 2.030 70.961 68.868 0.105 0.000 1.028 73 T HN 0.093 nan 8.240 nan 0.000 0.523 74 P HA -0.057 nan 4.420 nan 0.000 0.216 74 P C 1.640 178.977 177.300 0.062 0.000 1.153 74 P CA 1.639 64.776 63.100 0.063 0.000 0.858 74 P CB -0.294 31.433 31.700 0.045 0.000 0.789 75 A N -0.311 122.552 122.820 0.072 0.000 1.933 75 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 75 A C 2.002 179.641 177.584 0.091 0.000 1.175 75 A CA 1.953 54.029 52.037 0.065 0.000 0.628 75 A CB -1.357 17.673 19.000 0.050 0.000 0.814 75 A HN 0.097 nan 8.150 nan 0.000 0.444 76 D N -0.295 120.153 120.400 0.080 0.000 2.117 76 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 76 D C 2.029 178.366 176.300 0.062 0.000 0.987 76 D CA 1.429 55.471 54.000 0.070 0.000 0.829 76 D CB -0.608 40.225 40.800 0.054 0.000 0.961 76 D HN 0.458 nan 8.370 nan 0.000 0.460 77 C N 0.342 119.680 119.300 0.062 0.000 2.413 77 C HA -0.085 4.374 4.460 -0.000 0.000 0.277 77 C C 2.942 177.982 174.990 0.083 0.000 1.265 77 C CA 0.189 59.243 59.018 0.060 0.000 1.752 77 C CB -0.852 26.919 27.740 0.052 0.000 1.998 77 C HN 0.174 nan 8.230 nan 0.000 0.489 78 V N 1.361 121.340 119.914 0.109 0.000 2.307 78 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 78 V C 2.742 178.939 176.094 0.173 0.000 1.045 78 V CA 2.184 64.577 62.300 0.156 0.000 1.024 78 V CB -1.333 30.606 31.823 0.193 0.000 0.651 78 V HN 0.581 nan 8.190 nan 0.000 0.449 79 A N -0.132 122.814 122.820 0.210 0.000 1.883 79 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 79 A C 2.175 179.748 177.584 -0.018 0.000 1.186 79 A CA 2.229 54.342 52.037 0.127 0.000 0.624 79 A CB -0.603 18.501 19.000 0.174 0.000 0.822 79 A HN 0.447 nan 8.150 nan 0.000 0.444 80 L N -0.087 121.123 121.223 -0.020 0.000 2.109 80 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 80 L C 2.387 179.204 176.870 -0.089 0.000 1.086 80 L CA 2.088 56.874 54.840 -0.090 0.000 0.760 80 L CB -0.970 41.012 42.059 -0.128 0.000 0.910 80 L HN 0.299 nan 8.230 nan 0.000 0.437 81 G N -0.411 108.390 108.800 0.001 0.000 2.418 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 81 G C 1.555 176.507 174.900 0.086 0.000 1.158 81 G CA 0.978 46.148 45.100 0.116 0.000 0.771 81 G HN 0.421 nan 8.290 nan 0.000 0.545 82 L N -0.306 120.929 121.223 0.021 0.000 2.275 82 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 82 L C 2.544 179.358 176.870 -0.093 0.000 1.119 82 L CA 0.941 55.756 54.840 -0.041 0.000 0.790 82 L CB -0.428 41.553 42.059 -0.130 0.000 0.919 82 L HN 0.379 nan 8.230 nan 0.000 0.443 83 H N 0.665 119.610 119.070 -0.208 0.000 2.355 83 H HA -0.014 4.542 4.556 -0.000 0.000 0.303 83 H C 2.170 177.323 175.328 -0.292 0.000 1.061 83 H CA 1.063 56.970 56.048 -0.235 0.000 1.368 83 H CB 0.329 29.951 29.762 -0.233 0.000 1.412 83 H HN 0.270 nan 8.280 nan 0.000 0.523 84 L N -0.220 120.719 121.223 -0.474 0.000 2.313 84 L HA -0.046 4.293 4.340 -0.000 0.000 0.214 84 L C 1.030 177.429 176.870 -0.786 0.000 1.119 84 L CA 0.530 54.924 54.840 -0.742 0.000 0.809 84 L CB -0.047 41.377 42.059 -1.058 0.000 0.933 84 L HN 0.161 nan 8.230 nan 0.000 0.449 85 F N -0.589 119.195 119.950 -0.278 0.000 2.729 85 F HA 0.338 4.865 4.527 -0.000 0.000 0.315 85 F C 1.598 177.155 175.800 -0.405 0.000 1.102 85 F CA -1.007 56.724 58.000 -0.448 0.000 1.204 85 F CB -0.548 38.100 39.000 -0.587 0.000 1.052 85 F HN -0.153 nan 8.300 nan 0.000 0.551 86 G N 3.000 111.716 108.800 -0.140 0.000 2.464 86 G HA2 0.263 4.223 3.960 -0.000 0.000 0.231 86 G HA3 0.263 4.223 3.960 -0.000 0.000 0.231 86 G C -2.203 172.635 174.900 -0.104 0.000 1.267 86 G CA -0.457 44.574 45.100 -0.115 0.000 0.863 86 G HN -0.015 nan 8.290 nan 0.000 0.559 87 P HA 0.444 nan 4.420 nan 0.000 0.292 87 P C -0.821 176.477 177.300 -0.004 0.000 1.283 87 P CA -0.511 62.566 63.100 -0.038 0.000 0.835 87 P CB 2.039 33.724 31.700 -0.024 0.000 1.017 88 V N 2.669 122.588 119.914 0.008 0.000 2.581 88 V HA 0.209 4.329 4.120 -0.000 0.000 0.303 88 V C 0.884 177.005 176.094 0.044 0.000 1.041 88 V CA -0.180 62.152 62.300 0.053 0.000 0.907 88 V CB 1.763 33.628 31.823 0.070 0.000 0.994 88 V HN 0.574 nan 8.190 nan 0.000 0.442 89 D N 2.224 122.661 120.400 0.061 0.000 2.388 89 D HA 0.187 4.827 4.640 -0.000 0.000 0.208 89 D C -0.070 176.240 176.300 0.016 0.000 1.035 89 D CA 0.558 54.580 54.000 0.037 0.000 0.875 89 D CB 1.584 42.417 40.800 0.055 0.000 0.984 89 D HN 0.283 nan 8.370 nan 0.000 0.508 90 L N 0.813 122.062 121.223 0.043 0.000 2.482 90 L HA 0.364 4.704 4.340 -0.000 0.000 0.263 90 L C -1.761 175.145 176.870 0.060 0.000 0.957 90 L CA -0.732 54.125 54.840 0.028 0.000 0.836 90 L CB 2.534 44.636 42.059 0.071 0.000 1.324 90 L HN -0.356 nan 8.230 nan 0.000 0.406 91 V N 5.788 125.735 119.914 0.054 0.000 2.409 91 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 91 V C -0.345 175.813 176.094 0.107 0.000 1.020 91 V CA -0.414 61.932 62.300 0.076 0.000 0.848 91 V CB 1.526 33.397 31.823 0.080 0.000 0.990 91 V HN 0.632 nan 8.190 nan 0.000 0.430 92 L N 3.791 125.071 121.223 0.093 0.000 2.341 92 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 92 L C -0.084 176.836 176.870 0.083 0.000 1.005 92 L CA -0.240 54.688 54.840 0.148 0.000 0.818 92 L CB 2.115 44.214 42.059 0.067 0.000 1.259 92 L HN 0.642 nan 8.230 nan 0.000 0.418 93 S N 1.685 117.481 115.700 0.161 0.000 2.561 93 S HA 0.933 5.403 4.470 -0.000 0.000 0.303 93 S C -0.195 174.478 174.600 0.123 0.000 1.110 93 S CA 0.294 58.542 58.200 0.079 0.000 1.034 93 S CB 1.452 64.686 63.200 0.056 0.000 1.010 93 S HN 1.023 nan 8.310 nan 0.000 0.482 94 G N 2.265 111.069 108.800 0.008 0.000 2.278 94 G HA2 0.063 4.023 3.960 -0.000 0.000 0.265 94 G HA3 0.063 4.023 3.960 -0.000 0.000 0.265 94 G C -1.399 173.422 174.900 -0.132 0.000 1.329 94 G CA -0.279 44.827 45.100 0.011 0.000 1.017 94 G HN 1.057 nan 8.290 nan 0.000 0.472 95 V N 1.613 121.435 119.914 -0.154 0.000 2.488 95 V HA 0.380 4.500 4.120 -0.000 0.000 0.277 95 V C 0.846 176.974 176.094 0.057 0.000 1.046 95 V CA -0.169 62.146 62.300 0.024 0.000 0.986 95 V CB 0.935 32.800 31.823 0.070 0.000 0.989 95 V HN 0.756 nan 8.190 nan 0.000 0.475 96 N N 4.235 122.997 118.700 0.104 0.000 2.492 96 N HA 0.166 4.906 4.740 -0.000 0.000 0.260 96 N C -0.401 175.193 175.510 0.140 0.000 1.215 96 N CA -0.147 52.958 53.050 0.091 0.000 0.923 96 N CB 0.533 39.061 38.487 0.069 0.000 1.092 96 N HN 0.614 nan 8.380 nan 0.000 0.448 97 L N 3.001 124.302 121.223 0.131 0.000 2.358 97 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 97 L C 0.720 177.648 176.870 0.097 0.000 1.136 97 L CA -0.497 54.430 54.840 0.146 0.000 0.970 97 L CB -0.539 41.608 42.059 0.146 0.000 1.314 97 L HN 0.766 nan 8.230 nan 0.000 0.427 98 G N 0.793 109.643 108.800 0.083 0.000 2.326 98 G HA2 0.022 3.981 3.960 -0.000 0.000 0.478 98 G HA3 0.022 3.981 3.960 -0.000 0.000 0.478 98 G C -0.583 174.342 174.900 0.043 0.000 1.551 98 G CA -0.419 44.715 45.100 0.056 0.000 0.946 98 G HN 0.479 nan 8.290 nan 0.000 0.671 99 S N 0.492 116.206 115.700 0.023 0.000 2.600 99 S HA 0.646 5.116 4.470 -0.000 0.000 0.265 99 S C 0.163 174.758 174.600 -0.008 0.000 1.325 99 S CA -0.324 57.878 58.200 0.004 0.000 1.002 99 S CB 1.394 64.589 63.200 -0.009 0.000 0.921 99 S HN 0.732 nan 8.310 nan 0.000 0.554 100 N N 1.328 120.013 118.700 -0.025 0.000 2.722 100 N HA 0.358 5.098 4.740 -0.000 0.000 0.242 100 N C -1.632 173.843 175.510 -0.058 0.000 1.398 100 N CA -0.138 52.886 53.050 -0.044 0.000 0.755 100 N CB 0.771 39.238 38.487 -0.034 0.000 1.268 100 N HN 0.577 nan 8.380 nan 0.000 0.522 101 L N -0.406 120.771 121.223 -0.077 0.000 2.342 101 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 101 L C 1.488 178.307 176.870 -0.085 0.000 1.008 101 L CA -0.539 54.265 54.840 -0.060 0.000 0.818 101 L CB 1.747 43.786 42.059 -0.034 0.000 1.296 101 L HN 0.464 nan 8.230 nan 0.000 0.427 102 G N 1.439 110.228 108.800 -0.018 0.000 2.685 102 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.329 102 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.329 102 G C 0.796 175.709 174.900 0.022 0.000 1.271 102 G CA 1.319 46.439 45.100 0.033 0.000 1.003 102 G HN 1.120 nan 8.290 nan 0.000 0.549 103 H N 0.524 119.646 119.070 0.087 0.000 2.491 103 H HA 0.234 4.789 4.556 -0.000 0.000 0.290 103 H C 2.172 177.541 175.328 0.068 0.000 1.050 103 H CA 1.820 57.904 56.048 0.061 0.000 1.309 103 H CB -0.397 29.350 29.762 -0.025 0.000 1.392 103 H HN 0.697 nan 8.280 nan 0.000 0.554 104 E N 0.744 120.609 120.200 -0.557 0.000 2.204 104 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 104 E C 1.919 178.492 176.600 -0.045 0.000 0.990 104 E CA 1.190 57.428 56.400 -0.270 0.000 0.821 104 E CB -0.089 29.442 29.700 -0.281 0.000 0.750 104 E HN 0.605 nan 8.360 nan 0.000 0.477 105 I N 0.471 121.020 120.570 -0.036 0.000 2.208 105 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 105 I C 2.335 178.447 176.117 -0.008 0.000 1.097 105 I CA 0.854 62.138 61.300 -0.026 0.000 1.363 105 I CB -0.367 37.608 38.000 -0.042 0.000 1.051 105 I HN 0.375 nan 8.210 nan 0.000 0.413 106 W N 1.944 123.137 121.300 -0.178 0.000 2.304 106 W HA -0.244 4.416 4.660 -0.000 0.000 0.315 106 W C 2.078 178.403 176.519 -0.323 0.000 1.233 106 W CA 1.818 58.981 57.345 -0.304 0.000 1.261 106 W CB -0.455 28.718 29.460 -0.478 0.000 1.150 106 W HN 0.318 nan 8.180 nan 0.000 0.494 107 H N -0.733 118.540 119.070 0.340 0.000 2.505 107 H HA 0.119 4.675 4.556 -0.000 0.000 0.289 107 H C 0.506 175.906 175.328 0.121 0.000 1.052 107 H CA 0.308 56.513 56.048 0.262 0.000 1.156 107 H CB -0.136 29.773 29.762 0.244 0.000 1.507 107 H HN -0.180 nan 8.280 nan 0.000 0.548 108 S N 0.413 116.156 115.700 0.072 0.000 2.531 108 S HA 0.203 4.673 4.470 -0.000 0.000 0.279 108 S C 1.620 176.016 174.600 -0.339 0.000 1.305 108 S CA -0.089 58.070 58.200 -0.069 0.000 1.058 108 S CB 1.049 64.214 63.200 -0.059 0.000 0.899 108 S HN 0.484 nan 8.310 nan 0.000 0.493 109 G N 3.383 111.849 108.800 -0.556 0.000 2.403 109 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 109 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 109 G C 1.281 176.004 174.900 -0.295 0.000 1.154 109 G CA 0.960 45.548 45.100 -0.852 0.000 0.784 109 G HN 0.725 nan 8.290 nan 0.000 0.538 110 T N 0.997 115.458 114.554 -0.155 0.000 2.746 110 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 110 T C 2.532 177.191 174.700 -0.068 0.000 1.039 110 T CA 1.274 63.333 62.100 -0.068 0.000 1.142 110 T CB -0.224 68.632 68.868 -0.021 0.000 0.866 110 T HN 0.056 nan 8.240 nan 0.000 0.444 111 V N 1.636 121.493 119.914 -0.095 0.000 2.427 111 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 111 V C 2.864 178.898 176.094 -0.100 0.000 1.051 111 V CA 1.417 63.663 62.300 -0.091 0.000 1.048 111 V CB -1.168 30.592 31.823 -0.104 0.000 0.666 111 V HN 0.515 nan 8.190 nan 0.000 0.456 112 A N 0.195 122.933 122.820 -0.136 0.000 1.940 112 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 112 A C 2.427 179.975 177.584 -0.060 0.000 1.176 112 A CA 2.178 54.153 52.037 -0.104 0.000 0.631 112 A CB -0.698 18.230 19.000 -0.119 0.000 0.814 112 A HN 0.569 nan 8.150 nan 0.000 0.446 113 A N -0.235 122.558 122.820 -0.045 0.000 1.898 113 A HA 0.190 4.509 4.320 -0.000 0.000 0.216 113 A C 2.518 180.106 177.584 0.007 0.000 1.181 113 A CA 2.033 54.067 52.037 -0.005 0.000 0.620 113 A CB -1.021 17.982 19.000 0.005 0.000 0.819 113 A HN 1.057 nan 8.150 nan 0.000 0.442 114 A N -0.095 122.726 122.820 0.002 0.000 1.902 114 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 114 A C 2.130 179.721 177.584 0.013 0.000 1.181 114 A CA 2.073 54.124 52.037 0.022 0.000 0.623 114 A CB -0.470 18.540 19.000 0.017 0.000 0.818 114 A HN 0.566 nan 8.150 nan 0.000 0.443 115 K N -0.860 119.522 120.400 -0.030 0.000 2.097 115 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 115 K C 2.242 178.821 176.600 -0.036 0.000 1.049 115 K CA 1.726 57.992 56.287 -0.035 0.000 0.933 115 K CB -0.142 32.304 32.500 -0.090 0.000 0.717 115 K HN 0.396 nan 8.250 nan 0.000 0.442 116 Q N 0.255 120.008 119.800 -0.078 0.000 2.084 116 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 116 Q C 1.878 177.777 176.000 -0.168 0.000 0.978 116 Q CA 2.223 57.910 55.803 -0.194 0.000 0.844 116 Q CB -0.793 27.869 28.738 -0.126 0.000 0.898 116 Q HN 0.440 nan 8.270 nan 0.000 0.426 117 G N -0.944 107.870 108.800 0.022 0.000 2.422 117 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.218 117 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.218 117 G C 1.289 176.242 174.900 0.087 0.000 1.146 117 G CA 0.875 46.044 45.100 0.115 0.000 0.769 117 G HN 0.476 nan 8.290 nan 0.000 0.547 118 Y N 1.052 121.309 120.300 -0.072 0.000 2.181 118 Y HA 0.023 4.573 4.550 -0.000 0.000 0.288 118 Y C 2.621 178.470 175.900 -0.084 0.000 1.146 118 Y CA 1.155 59.204 58.100 -0.084 0.000 1.164 118 Y CB -0.222 38.183 38.460 -0.092 0.000 0.982 118 Y HN 0.097 nan 8.280 nan 0.000 0.515 119 L N -1.427 119.752 121.223 -0.073 0.000 2.191 119 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 119 L C 1.393 178.158 176.870 -0.175 0.000 1.103 119 L CA 0.850 55.571 54.840 -0.197 0.000 0.769 119 L CB -0.527 41.348 42.059 -0.307 0.000 0.908 119 L HN 0.152 nan 8.230 nan 0.000 0.438 120 F N 0.108 120.013 119.950 -0.075 0.000 2.731 120 F HA 0.228 4.754 4.527 -0.000 0.000 0.304 120 F C 1.723 177.454 175.800 -0.115 0.000 1.133 120 F CA 0.224 58.179 58.000 -0.075 0.000 1.380 120 F CB -0.599 38.376 39.000 -0.042 0.000 1.079 120 F HN 0.148 nan 8.300 nan 0.000 0.550 121 G N 0.446 109.218 108.800 -0.046 0.000 2.136 121 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 121 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 121 G C 0.041 174.854 174.900 -0.146 0.000 0.989 121 G CA 0.127 45.139 45.100 -0.148 0.000 0.682 121 G HN 0.311 nan 8.290 nan 0.000 0.522 122 L N -0.203 120.951 121.223 -0.115 0.000 2.271 122 L HA 0.761 5.101 4.340 -0.000 0.000 0.265 122 L C 0.748 177.535 176.870 -0.138 0.000 1.013 122 L CA -1.132 53.651 54.840 -0.094 0.000 0.820 122 L CB 1.702 43.751 42.059 -0.016 0.000 1.352 122 L HN 0.075 nan 8.230 nan 0.000 0.443 123 S N -0.007 115.548 115.700 -0.242 0.000 2.610 123 S HA 0.771 5.241 4.470 -0.000 0.000 0.273 123 S C -0.303 174.062 174.600 -0.392 0.000 1.274 123 S CA -0.459 57.388 58.200 -0.588 0.000 1.023 123 S CB 1.522 64.030 63.200 -1.153 0.000 0.962 123 S HN 0.677 nan 8.310 nan 0.000 0.523 124 A N 0.930 123.539 122.820 -0.351 0.000 2.612 124 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 124 A C -1.383 176.322 177.584 0.202 0.000 1.075 124 A CA -0.502 51.536 52.037 0.002 0.000 0.680 124 A CB 1.173 20.205 19.000 0.052 0.000 1.279 124 A HN 1.215 nan 8.150 nan 0.000 0.411 125 A N -0.165 122.803 122.820 0.247 0.000 2.574 125 A HA 0.939 5.259 4.320 -0.000 0.000 0.297 125 A C -0.402 177.252 177.584 0.117 0.000 1.062 125 A CA 0.093 52.236 52.037 0.177 0.000 0.686 125 A CB 1.234 20.363 19.000 0.216 0.000 1.285 125 A HN 2.547 nan 8.150 nan 0.000 0.403 126 A N 0.822 123.601 122.820 -0.069 0.000 2.337 126 A HA 0.883 5.203 4.320 -0.000 0.000 0.329 126 A C -1.157 176.307 177.584 -0.201 0.000 1.146 126 A CA -0.357 51.678 52.037 -0.003 0.000 0.800 126 A CB 0.415 19.394 19.000 -0.036 0.000 1.220 126 A HN 0.820 nan 8.150 nan 0.000 0.472 127 F N 1.000 120.959 119.950 0.014 0.000 2.529 127 F HA 0.607 5.134 4.527 -0.000 0.000 0.320 127 F C 0.466 176.282 175.800 0.027 0.000 1.118 127 F CA -0.102 57.914 58.000 0.028 0.000 0.915 127 F CB 2.785 41.805 39.000 0.034 0.000 1.161 127 F HN 0.493 nan 8.300 nan 0.000 0.445 128 S N 1.521 117.322 115.700 0.168 0.000 2.546 128 S HA 0.693 5.162 4.470 -0.000 0.000 0.274 128 S C -1.327 173.345 174.600 0.121 0.000 1.121 128 S CA -0.801 57.474 58.200 0.125 0.000 0.887 128 S CB 2.379 65.611 63.200 0.053 0.000 1.094 128 S HN 0.275 nan 8.310 nan 0.000 0.474 129 V N 4.312 124.301 119.914 0.124 0.000 2.349 129 V HA 0.408 4.528 4.120 -0.000 0.000 0.284 129 V C -2.223 173.894 176.094 0.040 0.000 1.014 129 V CA -1.920 60.429 62.300 0.083 0.000 0.826 129 V CB 1.475 33.359 31.823 0.101 0.000 1.009 129 V HN 0.653 nan 8.190 nan 0.000 0.431 130 P HA 0.424 nan 4.420 nan 0.000 0.270 130 P C -1.076 176.217 177.300 -0.012 0.000 1.223 130 P CA 0.042 63.140 63.100 -0.004 0.000 0.785 130 P CB 1.515 33.200 31.700 -0.024 0.000 0.923 131 L N -2.093 119.127 121.223 -0.004 0.000 3.140 131 L HA 0.592 4.932 4.340 -0.000 0.000 0.297 131 L C 0.005 176.877 176.870 0.002 0.000 0.958 131 L CA -0.435 54.399 54.840 -0.009 0.000 1.030 131 L CB 0.017 42.070 42.059 -0.010 0.000 1.612 131 L HN 0.422 nan 8.230 nan 0.000 0.363 132 N N -2.187 116.513 118.700 0.000 0.000 2.494 132 N HA -0.022 4.718 4.740 -0.000 0.000 0.316 132 N C 0.962 176.473 175.510 0.002 0.000 0.715 132 N CA 0.979 54.034 53.050 0.008 0.000 0.784 132 N CB -0.265 38.227 38.487 0.008 0.000 2.442 132 N HN 0.998 nan 8.380 nan 0.000 1.213 133 G N 1.614 110.409 108.800 -0.008 0.000 2.605 133 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.215 133 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.215 133 G C 0.542 175.437 174.900 -0.010 0.000 1.279 133 G CA 1.163 46.256 45.100 -0.011 0.000 0.831 133 G HN 0.579 nan 8.290 nan 0.000 0.560 134 E N -0.472 119.717 120.200 -0.018 0.000 2.446 134 E HA 0.521 4.871 4.350 -0.000 0.000 0.251 134 E C -0.263 176.323 176.600 -0.024 0.000 1.087 134 E CA -0.927 55.461 56.400 -0.020 0.000 0.937 134 E CB 1.565 31.247 29.700 -0.030 0.000 1.254 134 E HN 0.349 nan 8.360 nan 0.000 0.479 135 V N -3.099 116.797 119.914 -0.030 0.000 2.966 135 V HA 0.544 4.664 4.120 -0.000 0.000 0.317 135 V C -2.518 173.506 176.094 -0.118 0.000 1.070 135 V CA -2.356 59.921 62.300 -0.038 0.000 1.008 135 V CB 0.592 32.416 31.823 0.001 0.000 1.070 135 V HN 0.586 nan 8.190 nan 0.000 0.457 136 P HA 0.322 nan 4.420 nan 0.000 0.274 136 P C -1.336 175.642 177.300 -0.536 0.000 1.231 136 P CA 0.179 62.976 63.100 -0.504 0.000 0.790 136 P CB 0.331 31.444 31.700 -0.977 0.000 0.951 137 D N 1.176 121.303 120.400 -0.455 0.000 2.462 137 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 137 D C -0.070 176.083 176.300 -0.244 0.000 1.117 137 D CA -0.463 53.393 54.000 -0.240 0.000 0.900 137 D CB -0.322 40.417 40.800 -0.102 0.000 1.039 137 D HN 0.058 nan 8.370 nan 0.000 0.516 138 F N 2.193 122.180 119.950 0.061 0.000 2.451 138 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 138 F C 2.391 178.232 175.800 0.069 0.000 1.101 138 F CA 0.726 58.767 58.000 0.069 0.000 1.436 138 F CB -0.365 38.677 39.000 0.071 0.000 1.074 138 F HN 0.516 nan 8.300 nan 0.000 0.553 139 A N 0.245 123.172 122.820 0.177 0.000 1.897 139 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 139 A C 2.613 180.256 177.584 0.099 0.000 1.181 139 A CA 1.549 53.662 52.037 0.127 0.000 0.620 139 A CB -1.433 17.619 19.000 0.087 0.000 0.821 139 A HN 0.369 nan 8.150 nan 0.000 0.443 140 G N -0.255 108.588 108.800 0.072 0.000 2.402 140 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 140 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 140 G C 1.444 176.416 174.900 0.119 0.000 1.162 140 G CA 0.937 46.080 45.100 0.072 0.000 0.777 140 G HN 0.419 nan 8.290 nan 0.000 0.539 141 L N -0.081 121.223 121.223 0.135 0.000 2.478 141 L HA 0.127 4.467 4.340 -0.000 0.000 0.223 141 L C 2.751 179.764 176.870 0.239 0.000 1.140 141 L CA 0.147 55.115 54.840 0.213 0.000 0.842 141 L CB -0.226 41.949 42.059 0.194 0.000 0.953 141 L HN 0.201 nan 8.230 nan 0.000 0.452 142 R N 1.053 121.664 120.500 0.185 0.000 2.096 142 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 142 R C -0.379 175.992 176.300 0.118 0.000 1.139 142 R CA 2.062 58.252 56.100 0.150 0.000 0.952 142 R CB -1.111 29.256 30.300 0.112 0.000 0.854 142 R HN 0.243 nan 8.270 nan 0.000 0.436 143 P HA -0.195 nan 4.420 nan 0.000 0.215 143 P C 0.733 178.011 177.300 -0.037 0.000 1.153 143 P CA 1.468 64.544 63.100 -0.040 0.000 0.853 143 P CB -0.394 31.224 31.700 -0.137 0.000 0.788 144 W N -0.202 121.140 121.300 0.070 0.000 2.425 144 W HA 0.018 4.678 4.660 -0.000 0.000 0.277 144 W C 2.585 179.166 176.519 0.103 0.000 1.231 144 W CA 0.070 57.463 57.345 0.079 0.000 1.248 144 W CB -0.562 28.952 29.460 0.090 0.000 1.117 144 W HN -0.154 nan 8.180 nan 0.000 0.568 145 L N -0.459 120.967 121.223 0.339 0.000 2.056 145 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 145 L C 2.233 179.226 176.870 0.205 0.000 1.078 145 L CA 1.073 56.064 54.840 0.252 0.000 0.749 145 L CB -0.809 41.340 42.059 0.149 0.000 0.901 145 L HN 0.027 nan 8.230 nan 0.000 0.433 146 L N -0.584 120.752 121.223 0.189 0.000 2.046 146 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 146 L C 2.794 179.784 176.870 0.200 0.000 1.077 146 L CA 0.889 55.877 54.840 0.248 0.000 0.747 146 L CB -0.487 41.665 42.059 0.156 0.000 0.896 146 L HN 0.254 nan 8.230 nan 0.000 0.432 147 R N 0.239 120.795 120.500 0.092 0.000 2.075 147 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 147 R C 2.120 178.396 176.300 -0.042 0.000 1.126 147 R CA 2.219 58.316 56.100 -0.004 0.000 0.963 147 R CB -1.116 29.111 30.300 -0.122 0.000 0.858 147 R HN 0.179 nan 8.270 nan 0.000 0.435 148 T N 1.543 116.145 114.554 0.080 0.000 2.674 148 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 148 T C 1.822 176.496 174.700 -0.044 0.000 1.039 148 T CA 1.655 63.759 62.100 0.006 0.000 1.150 148 T CB -0.295 68.750 68.868 0.294 0.000 0.864 148 T HN 0.141 nan 8.240 nan 0.000 0.427 149 L N 0.715 121.946 121.223 0.012 0.000 2.043 149 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 149 L C 2.806 179.407 176.870 -0.448 0.000 1.075 149 L CA 1.678 56.392 54.840 -0.210 0.000 0.752 149 L CB -0.538 41.279 42.059 -0.404 0.000 0.891 149 L HN 0.395 nan 8.230 nan 0.000 0.432 150 E N -0.119 119.885 120.200 -0.326 0.000 2.085 150 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 150 E C 2.083 178.592 176.600 -0.151 0.000 0.994 150 E CA 2.088 58.379 56.400 -0.182 0.000 0.801 150 E CB 0.051 29.805 29.700 0.090 0.000 0.743 150 E HN 0.584 nan 8.360 nan 0.000 0.453 151 T N -0.838 113.597 114.554 -0.199 0.000 2.857 151 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 151 T C 1.907 176.542 174.700 -0.110 0.000 1.048 151 T CA 0.676 62.666 62.100 -0.184 0.000 1.139 151 T CB -0.263 68.348 68.868 -0.427 0.000 0.874 151 T HN 0.058 nan 8.240 nan 0.000 0.455 152 L N 0.908 122.026 121.223 -0.175 0.000 2.079 152 L HA 0.206 4.546 4.340 -0.000 0.000 0.210 152 L C 2.293 178.961 176.870 -0.338 0.000 1.081 152 L CA 1.381 56.072 54.840 -0.250 0.000 0.752 152 L CB -0.744 41.167 42.059 -0.246 0.000 0.896 152 L HN 0.349 nan 8.230 nan 0.000 0.433 153 L N -0.484 120.629 121.223 -0.183 0.000 2.650 153 L HA -0.055 4.285 4.340 -0.000 0.000 0.235 153 L C 2.019 178.896 176.870 0.012 0.000 1.149 153 L CA 0.256 55.069 54.840 -0.045 0.000 0.887 153 L CB -0.427 41.583 42.059 -0.081 0.000 1.021 153 L HN 0.389 nan 8.230 nan 0.000 0.441 154 R N -0.808 119.684 120.500 -0.013 0.000 2.334 154 R HA 0.200 4.540 4.340 -0.000 0.000 0.212 154 R C 0.559 176.879 176.300 0.033 0.000 0.897 154 R CA -0.269 55.848 56.100 0.028 0.000 1.056 154 R CB -0.064 30.255 30.300 0.031 0.000 1.046 154 R HN 0.155 nan 8.270 nan 0.000 0.513 155 L N 2.026 123.247 121.223 -0.003 0.000 2.473 155 L HA 0.126 4.466 4.340 -0.000 0.000 0.268 155 L C 0.461 177.398 176.870 0.113 0.000 1.215 155 L CA -0.485 54.355 54.840 -0.001 0.000 0.823 155 L CB 0.459 42.436 42.059 -0.136 0.000 1.099 155 L HN 0.139 nan 8.230 nan 0.000 0.483 156 E N 2.049 122.307 120.200 0.097 0.000 2.360 156 E HA 0.125 4.475 4.350 -0.000 0.000 0.269 156 E C -0.734 175.989 176.600 0.206 0.000 1.022 156 E CA 0.080 56.551 56.400 0.118 0.000 0.887 156 E CB 0.637 30.377 29.700 0.066 0.000 0.990 156 E HN 0.266 nan 8.360 nan 0.000 0.426 157 R N 4.534 125.138 120.500 0.172 0.000 2.486 157 R HA 0.441 4.781 4.340 -0.000 0.000 0.286 157 R C -1.795 174.547 176.300 0.071 0.000 0.999 157 R CA -1.754 54.432 56.100 0.144 0.000 0.993 157 R CB 0.722 31.075 30.300 0.088 0.000 1.084 157 R HN 0.578 nan 8.270 nan 0.000 0.487 158 P HA 0.255 nan 4.420 nan 0.000 0.284 158 P C -1.224 176.205 177.300 0.215 0.000 1.258 158 P CA -0.398 62.708 63.100 0.009 0.000 0.824 158 P CB 0.743 32.378 31.700 -0.109 0.000 1.038 159 F N 0.545 120.638 119.950 0.238 0.000 2.598 159 F HA 0.752 5.279 4.527 -0.000 0.000 0.327 159 F C -1.385 174.451 175.800 0.060 0.000 1.057 159 F CA -1.753 56.329 58.000 0.137 0.000 0.957 159 F CB 1.124 40.161 39.000 0.060 0.000 1.278 159 F HN 0.120 nan 8.300 nan 0.000 0.484 160 L N 2.932 124.212 121.223 0.094 0.000 2.504 160 L HA 0.750 5.090 4.340 -0.000 0.000 0.265 160 L C -1.848 175.030 176.870 0.013 0.000 0.975 160 L CA -0.503 54.267 54.840 -0.117 0.000 0.864 160 L CB 1.479 43.110 42.059 -0.712 0.000 1.212 160 L HN 0.623 nan 8.230 nan 0.000 0.416 161 V N 3.818 123.815 119.914 0.138 0.000 2.656 161 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 161 V C -0.544 175.521 176.094 -0.050 0.000 1.051 161 V CA -0.731 61.605 62.300 0.061 0.000 0.893 161 V CB 2.120 34.013 31.823 0.118 0.000 0.999 161 V HN 0.754 nan 8.190 nan 0.000 0.426 162 N N 2.951 121.605 118.700 -0.077 0.000 2.457 162 N HA 0.531 5.271 4.740 -0.000 0.000 0.250 162 N C -1.063 174.346 175.510 -0.169 0.000 0.982 162 N CA -0.151 52.822 53.050 -0.129 0.000 0.941 162 N CB 1.481 39.912 38.487 -0.093 0.000 1.120 162 N HN 0.437 nan 8.380 nan 0.000 0.505 163 V N 3.754 123.491 119.914 -0.294 0.000 2.435 163 V HA 0.471 4.591 4.120 -0.000 0.000 0.290 163 V C -0.198 175.801 176.094 -0.157 0.000 1.030 163 V CA -0.912 61.212 62.300 -0.294 0.000 0.881 163 V CB 1.452 32.929 31.823 -0.577 0.000 0.983 163 V HN 0.656 nan 8.190 nan 0.000 0.445 164 N N 4.143 122.782 118.700 -0.102 0.000 2.399 164 N HA 0.586 5.326 4.740 -0.000 0.000 0.280 164 N C -1.556 173.922 175.510 -0.053 0.000 1.008 164 N CA -0.484 52.535 53.050 -0.052 0.000 0.894 164 N CB 2.487 40.937 38.487 -0.062 0.000 1.273 164 N HN 0.388 nan 8.380 nan 0.000 0.486 165 L N 3.879 125.100 121.223 -0.003 0.000 2.319 165 L HA 0.503 4.842 4.340 -0.000 0.000 0.281 165 L C -2.215 174.618 176.870 -0.062 0.000 1.005 165 L CA -1.598 53.222 54.840 -0.034 0.000 0.828 165 L CB 1.365 43.462 42.059 0.063 0.000 1.227 165 L HN 0.289 nan 8.230 nan 0.000 0.415 166 P HA 0.119 nan 4.420 nan 0.000 0.271 166 P C 0.983 178.224 177.300 -0.098 0.000 1.238 166 P CA -0.271 62.754 63.100 -0.126 0.000 0.794 166 P CB 0.669 32.261 31.700 -0.180 0.000 0.959 167 L N -0.163 121.007 121.223 -0.088 0.000 2.042 167 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 167 L C 1.230 178.068 176.870 -0.054 0.000 1.076 167 L CA 1.769 56.561 54.840 -0.081 0.000 0.749 167 L CB -0.402 41.608 42.059 -0.082 0.000 0.893 167 L HN 0.305 nan 8.230 nan 0.000 0.432 168 R N -0.341 120.126 120.500 -0.055 0.000 2.415 168 R HA 0.303 4.643 4.340 -0.000 0.000 0.292 168 R C -2.450 173.820 176.300 -0.051 0.000 1.295 168 R CA -1.656 54.438 56.100 -0.011 0.000 1.137 168 R CB 1.194 31.494 30.300 -0.000 0.000 1.135 168 R HN -0.062 nan 8.270 nan 0.000 0.560 169 P HA 0.091 nan 4.420 nan 0.000 0.280 169 P C -0.687 176.557 177.300 -0.094 0.000 1.244 169 P CA -0.417 62.469 63.100 -0.357 0.000 0.784 169 P CB 0.771 31.849 31.700 -1.037 0.000 0.913 170 K N 1.467 121.855 120.400 -0.019 0.000 3.084 170 K HA 0.659 4.979 4.320 -0.000 0.000 0.210 170 K C 0.018 176.776 176.600 0.263 0.000 1.137 170 K CA -0.794 55.627 56.287 0.223 0.000 1.010 170 K CB 0.148 32.757 32.500 0.183 0.000 0.806 170 K HN 0.583 nan 8.250 nan 0.000 0.460 171 G N 0.831 109.645 108.800 0.023 0.000 2.350 171 G HA2 0.225 4.185 3.960 -0.000 0.000 0.304 171 G HA3 0.225 4.185 3.960 -0.000 0.000 0.304 171 G C -2.338 172.362 174.900 -0.333 0.000 1.421 171 G CA -1.105 43.958 45.100 -0.062 0.000 0.934 171 G HN 0.176 nan 8.290 nan 0.000 0.632 172 F N 0.443 120.220 119.950 -0.289 0.000 2.547 172 F HA 0.881 5.408 4.527 -0.000 0.000 0.316 172 F C -0.999 174.629 175.800 -0.287 0.000 1.121 172 F CA -0.962 56.872 58.000 -0.277 0.000 0.911 172 F CB 1.647 40.589 39.000 -0.096 0.000 1.179 172 F HN 0.510 nan 8.300 nan 0.000 0.443 173 L N 4.885 125.487 121.223 -1.035 0.000 2.445 173 L HA 0.368 4.708 4.340 -0.000 0.000 0.262 173 L C -1.369 174.965 176.870 -0.893 0.000 0.974 173 L CA -0.705 53.731 54.840 -0.675 0.000 0.822 173 L CB 2.244 44.172 42.059 -0.218 0.000 1.339 173 L HN 0.694 nan 8.230 nan 0.000 0.409 174 W N 1.430 122.525 121.300 -0.343 0.000 2.202 174 W HA 0.490 5.150 4.660 -0.000 0.000 0.332 174 W C 0.553 176.986 176.519 -0.144 0.000 1.263 174 W CA 0.127 57.338 57.345 -0.224 0.000 1.223 174 W CB 1.538 30.959 29.460 -0.066 0.000 1.128 174 W HN 0.452 nan 8.180 nan 0.000 0.573 175 T N -0.421 114.216 114.554 0.139 0.000 2.841 175 T HA 0.708 5.058 4.350 -0.000 0.000 0.296 175 T C -0.744 173.996 174.700 0.067 0.000 1.166 175 T CA -1.438 60.712 62.100 0.083 0.000 1.007 175 T CB 1.914 70.814 68.868 0.054 0.000 1.253 175 T HN 0.577 nan 8.240 nan 0.000 0.511 176 R N 0.517 121.041 120.500 0.040 0.000 2.732 176 R HA 0.576 4.916 4.340 -0.000 0.000 0.278 176 R C -0.252 176.062 176.300 0.023 0.000 0.976 176 R CA -1.005 55.107 56.100 0.020 0.000 0.963 176 R CB 1.364 31.665 30.300 0.002 0.000 1.150 176 R HN 0.806 nan 8.270 nan 0.000 0.478 177 Q N 1.806 121.616 119.800 0.017 0.000 2.330 177 Q HA 0.020 4.360 4.340 -0.000 0.000 0.279 177 Q C -0.634 175.392 176.000 0.043 0.000 1.024 177 Q CA 0.113 55.933 55.803 0.028 0.000 0.900 177 Q CB 1.019 29.772 28.738 0.025 0.000 1.221 177 Q HN 0.664 nan 8.270 nan 0.000 0.396 178 S N 2.687 118.423 115.700 0.060 0.000 2.548 178 S HA 0.284 4.753 4.470 -0.000 0.000 0.277 178 S C -0.633 174.026 174.600 0.099 0.000 1.315 178 S CA -0.625 57.620 58.200 0.074 0.000 1.050 178 S CB 0.631 63.886 63.200 0.091 0.000 0.918 178 S HN 0.479 nan 8.310 nan 0.000 0.497 179 V N 7.018 126.987 119.914 0.091 0.000 2.383 179 V HA 0.394 4.514 4.120 -0.000 0.000 0.264 179 V C 0.101 176.259 176.094 0.107 0.000 1.001 179 V CA -0.579 61.787 62.300 0.110 0.000 0.828 179 V CB 0.426 32.298 31.823 0.081 0.000 1.069 179 V HN 0.826 nan 8.190 nan 0.000 0.451 180 R N 1.925 122.518 120.500 0.155 0.000 2.598 180 R HA 0.835 5.175 4.340 -0.000 0.000 0.279 180 R C 0.212 176.610 176.300 0.162 0.000 0.984 180 R CA -0.420 55.744 56.100 0.106 0.000 0.999 180 R CB 1.933 32.249 30.300 0.026 0.000 1.114 180 R HN 0.646 nan 8.270 nan 0.000 0.493 181 A N 1.818 124.684 122.820 0.076 0.000 2.340 181 A HA 0.409 4.729 4.320 -0.000 0.000 0.268 181 A C -1.164 176.469 177.584 0.082 0.000 1.100 181 A CA -0.046 52.050 52.037 0.099 0.000 0.803 181 A CB 0.314 19.334 19.000 0.034 0.000 1.043 181 A HN 0.577 nan 8.150 nan 0.000 0.488 182 Y N -0.353 119.921 120.300 -0.044 0.000 2.549 182 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 182 Y C 0.446 176.324 175.900 -0.036 0.000 1.053 182 Y CA -0.625 57.448 58.100 -0.045 0.000 1.105 182 Y CB 1.693 40.104 38.460 -0.082 0.000 1.258 182 Y HN 0.741 nan 8.280 nan 0.000 0.478 183 E N 0.599 120.857 120.200 0.098 0.000 2.179 183 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 183 E C -0.488 176.165 176.600 0.088 0.000 0.945 183 E CA -0.728 55.708 56.400 0.060 0.000 0.792 183 E CB 1.216 30.928 29.700 0.021 0.000 1.125 183 E HN 0.910 nan 8.360 nan 0.000 0.397 184 G N 2.052 110.887 108.800 0.059 0.000 2.370 184 G HA2 0.407 4.366 3.960 -0.000 0.000 0.272 184 G HA3 0.407 4.366 3.960 -0.000 0.000 0.272 184 G C -0.758 174.194 174.900 0.086 0.000 1.208 184 G CA -0.294 44.840 45.100 0.057 0.000 0.856 184 G HN 0.305 nan 8.290 nan 0.000 0.500 185 V N 2.977 122.968 119.914 0.129 0.000 2.525 185 V HA 0.453 4.572 4.120 -0.000 0.000 0.299 185 V C -0.515 175.727 176.094 0.246 0.000 1.034 185 V CA -0.583 61.809 62.300 0.154 0.000 0.863 185 V CB 1.876 33.779 31.823 0.133 0.000 0.999 185 V HN 0.581 nan 8.190 nan 0.000 0.423 186 V N 5.951 126.013 119.914 0.247 0.000 2.577 186 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 186 V C -0.765 175.491 176.094 0.270 0.000 1.042 186 V CA -0.501 61.999 62.300 0.335 0.000 0.872 186 V CB 2.187 34.225 31.823 0.358 0.000 0.998 186 V HN 0.630 nan 8.190 nan 0.000 0.423 187 I N 5.673 126.419 120.570 0.292 0.000 2.410 187 I HA 0.469 4.638 4.170 -0.000 0.000 0.286 187 I C -2.613 173.701 176.117 0.327 0.000 1.009 187 I CA -2.498 58.967 61.300 0.275 0.000 1.111 187 I CB 1.782 39.919 38.000 0.229 0.000 1.262 187 I HN 0.369 nan 8.210 nan 0.000 0.443 188 P HA 0.434 nan 4.420 nan 0.000 0.274 188 P C 0.138 177.497 177.300 0.099 0.000 1.231 188 P CA -0.014 63.136 63.100 0.082 0.000 0.790 188 P CB 1.122 32.867 31.700 0.075 0.000 0.951 189 G N 0.290 109.073 108.800 -0.028 0.000 2.721 189 G HA2 0.573 4.533 3.960 -0.000 0.000 0.296 189 G HA3 0.573 4.533 3.960 -0.000 0.000 0.296 189 G C -1.722 172.851 174.900 -0.545 0.000 1.383 189 G CA -0.603 44.536 45.100 0.065 0.000 0.788 189 G HN 0.417 nan 8.290 nan 0.000 0.500 190 E N 0.214 119.990 120.200 -0.707 0.000 2.293 190 E HA 0.354 4.704 4.350 -0.000 0.000 0.270 190 E C -1.086 174.888 176.600 -1.044 0.000 0.879 190 E CA -0.862 54.979 56.400 -0.933 0.000 0.756 190 E CB 2.435 31.898 29.700 -0.396 0.000 1.208 190 E HN 0.642 nan 8.360 nan 0.000 0.428 191 D N 1.883 121.708 120.400 -0.959 0.000 2.411 191 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 191 D C -1.772 174.442 176.300 -0.144 0.000 1.201 191 D CA -1.828 51.995 54.000 -0.295 0.000 0.996 191 D CB 0.188 40.921 40.800 -0.111 0.000 1.101 191 D HN 0.047 nan 8.370 nan 0.000 0.504 192 P HA -0.124 nan 4.420 nan 0.000 0.217 192 P C 1.218 178.489 177.300 -0.049 0.000 1.151 192 P CA 1.371 64.457 63.100 -0.023 0.000 0.849 192 P CB 0.043 31.747 31.700 0.006 0.000 0.787 193 M N -2.242 117.321 119.600 -0.062 0.000 2.628 193 M HA 0.238 4.718 4.480 -0.000 0.000 0.232 193 M C 1.349 177.596 176.300 -0.090 0.000 1.128 193 M CA 0.810 56.073 55.300 -0.062 0.000 1.040 193 M CB -1.433 31.137 32.600 -0.049 0.000 1.608 193 M HN 0.155 nan 8.290 nan 0.000 0.507 194 G N 1.021 109.743 108.800 -0.130 0.000 2.179 194 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 194 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 194 G C 0.365 175.146 174.900 -0.198 0.000 0.977 194 G CA 0.186 45.193 45.100 -0.154 0.000 0.641 194 G HN 0.396 nan 8.290 nan 0.000 0.533 195 R N 1.636 122.012 120.500 -0.207 0.000 2.643 195 R HA 0.450 4.790 4.340 -0.000 0.000 0.270 195 R C -1.859 174.217 176.300 -0.373 0.000 1.061 195 R CA -0.767 55.207 56.100 -0.210 0.000 1.107 195 R CB 0.562 30.777 30.300 -0.140 0.000 0.999 195 R HN 0.229 nan 8.270 nan 0.000 0.460 196 P HA 0.195 nan 4.420 nan 0.000 0.284 196 P C -1.307 175.705 177.300 -0.480 0.000 1.253 196 P CA -0.171 62.639 63.100 -0.483 0.000 0.800 196 P CB 0.891 32.398 31.700 -0.323 0.000 0.961 197 F N 0.434 120.014 119.950 -0.616 0.000 2.692 197 F HA 0.697 5.223 4.527 -0.000 0.000 0.320 197 F C -1.598 173.594 175.800 -1.015 0.000 1.123 197 F CA -2.356 55.263 58.000 -0.634 0.000 0.961 197 F CB 0.498 39.237 39.000 -0.435 0.000 1.383 197 F HN 0.173 nan 8.300 nan 0.000 0.483 198 Y N -0.659 119.551 120.300 -0.150 0.000 2.442 198 Y HA 0.502 5.052 4.550 -0.000 0.000 0.344 198 Y C -1.451 173.980 175.900 -0.782 0.000 0.976 198 Y CA -1.187 56.704 58.100 -0.347 0.000 1.040 198 Y CB 1.804 40.080 38.460 -0.307 0.000 1.228 198 Y HN 0.636 nan 8.280 nan 0.000 0.451 199 W N 3.102 124.233 121.300 -0.282 0.000 2.351 199 W HA 0.582 5.242 4.660 -0.000 0.000 0.311 199 W C -1.243 175.095 176.519 -0.302 0.000 1.168 199 W CA -0.414 56.740 57.345 -0.317 0.000 1.200 199 W CB 0.698 30.086 29.460 -0.120 0.000 1.221 199 W HN 0.219 nan 8.180 nan 0.000 0.519 200 F N 2.236 122.358 119.950 0.286 0.000 2.458 200 F HA 0.598 5.125 4.527 -0.000 0.000 0.336 200 F C 0.453 176.355 175.800 0.170 0.000 1.114 200 F CA -1.955 56.153 58.000 0.181 0.000 0.987 200 F CB 1.670 40.730 39.000 0.101 0.000 1.130 200 F HN 0.404 nan 8.300 nan 0.000 0.458 201 A N 4.202 127.221 122.820 0.332 0.000 3.410 201 A HA 0.456 4.776 4.320 -0.000 0.000 0.276 201 A C -2.776 174.922 177.584 0.190 0.000 0.995 201 A CA -1.187 50.981 52.037 0.218 0.000 0.934 201 A CB -0.345 18.747 19.000 0.153 0.000 1.191 201 A HN 0.372 nan 8.150 nan 0.000 0.511 202 P HA 0.301 nan 4.420 nan 0.000 0.269 202 P C -0.564 176.909 177.300 0.289 0.000 1.209 202 P CA 0.202 63.424 63.100 0.205 0.000 0.776 202 P CB 0.752 32.528 31.700 0.127 0.000 0.876 203 R N 2.286 122.922 120.500 0.227 0.000 2.744 203 R HA 0.643 4.983 4.340 -0.000 0.000 0.279 203 R C -2.879 173.202 176.300 -0.365 0.000 0.977 203 R CA -2.556 53.566 56.100 0.036 0.000 0.906 203 R CB 1.404 31.707 30.300 0.004 0.000 1.197 203 R HN 0.211 nan 8.270 nan 0.000 0.463 204 P HA 0.025 nan 4.420 nan 0.000 0.271 204 P C 0.230 177.303 177.300 -0.379 0.000 1.218 204 P CA -0.436 62.119 63.100 -0.908 0.000 0.780 204 P CB 0.792 32.099 31.700 -0.655 0.000 0.901 205 L N 1.401 122.456 121.223 -0.280 0.000 2.240 205 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 205 L C 1.247 178.058 176.870 -0.097 0.000 1.106 205 L CA 1.917 56.676 54.840 -0.135 0.000 0.793 205 L CB -0.739 41.270 42.059 -0.084 0.000 0.927 205 L HN 0.478 nan 8.230 nan 0.000 0.446 206 K N -1.693 118.645 120.400 -0.103 0.000 2.466 206 K HA 0.335 4.655 4.320 -0.000 0.000 0.277 206 K C -0.622 175.946 176.600 -0.052 0.000 1.039 206 K CA -1.043 55.207 56.287 -0.061 0.000 0.904 206 K CB 1.335 33.811 32.500 -0.041 0.000 1.506 206 K HN -0.328 nan 8.250 nan 0.000 0.441 207 E N 0.734 120.921 120.200 -0.021 0.000 2.392 207 E HA 0.185 4.535 4.350 -0.000 0.000 0.259 207 E C -0.365 176.249 176.600 0.024 0.000 1.108 207 E CA -0.192 56.212 56.400 0.007 0.000 0.916 207 E CB 0.578 30.296 29.700 0.031 0.000 0.989 207 E HN 0.632 nan 8.360 nan 0.000 0.432 208 A N 2.201 125.059 122.820 0.063 0.000 2.477 208 A HA 0.066 4.386 4.320 -0.000 0.000 0.246 208 A C 0.279 177.912 177.584 0.081 0.000 1.078 208 A CA -0.145 51.945 52.037 0.089 0.000 0.770 208 A CB -0.084 19.002 19.000 0.143 0.000 1.011 208 A HN 0.492 nan 8.150 nan 0.000 0.494 209 E N 1.634 121.838 120.200 0.007 0.000 2.404 209 E HA 0.115 4.465 4.350 -0.000 0.000 0.261 209 E C -0.315 176.108 176.600 -0.296 0.000 1.074 209 E CA -0.127 56.210 56.400 -0.104 0.000 0.917 209 E CB 0.578 30.220 29.700 -0.097 0.000 0.965 209 E HN 0.708 nan 8.360 nan 0.000 0.433 210 E N 0.354 120.190 120.200 -0.606 0.000 2.413 210 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 210 E C 0.823 176.838 176.600 -0.975 0.000 1.015 210 E CA 0.510 56.052 56.400 -1.429 0.000 0.916 210 E CB 0.424 29.483 29.700 -1.069 0.000 0.947 210 E HN 0.842 nan 8.360 nan 0.000 0.440 211 G N 2.568 110.651 108.800 -1.195 0.000 2.225 211 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 211 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 211 G C 0.547 175.425 174.900 -0.037 0.000 0.988 211 G CA 0.456 45.331 45.100 -0.374 0.000 0.625 211 G HN 0.714 nan 8.290 nan 0.000 0.527 212 T N -0.669 113.891 114.554 0.010 0.000 2.849 212 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 212 T C 1.486 176.294 174.700 0.179 0.000 1.004 212 T CA 0.646 62.800 62.100 0.089 0.000 1.021 212 T CB 1.437 70.347 68.868 0.071 0.000 1.013 212 T HN 0.304 nan 8.240 nan 0.000 0.527 213 D N 0.857 121.317 120.400 0.100 0.000 2.104 213 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 213 D C 1.960 178.301 176.300 0.069 0.000 0.994 213 D CA 1.173 55.212 54.000 0.065 0.000 0.830 213 D CB -0.421 40.388 40.800 0.014 0.000 0.959 213 D HN 0.638 nan 8.370 nan 0.000 0.452 214 R N -0.941 119.609 120.500 0.083 0.000 2.096 214 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 214 R C 2.214 178.566 176.300 0.087 0.000 1.127 214 R CA 1.339 57.478 56.100 0.064 0.000 0.968 214 R CB -0.472 29.872 30.300 0.074 0.000 0.861 214 R HN 0.395 nan 8.270 nan 0.000 0.440 215 W N 0.640 121.913 121.300 -0.047 0.000 2.379 215 W HA -0.140 4.520 4.660 -0.000 0.000 0.307 215 W C 1.990 178.452 176.519 -0.095 0.000 1.200 215 W CA 1.798 59.108 57.345 -0.059 0.000 1.297 215 W CB -0.441 29.001 29.460 -0.031 0.000 1.140 215 W HN 0.108 nan 8.180 nan 0.000 0.507 216 A N 0.235 123.114 122.820 0.099 0.000 1.892 216 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 216 A C 2.034 179.364 177.584 -0.424 0.000 1.188 216 A CA 2.638 54.547 52.037 -0.212 0.000 0.631 216 A CB -1.340 17.733 19.000 0.122 0.000 0.822 216 A HN 0.242 nan 8.150 nan 0.000 0.447 217 V N -0.225 119.539 119.914 -0.251 0.000 2.343 217 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 217 V C 3.021 178.908 176.094 -0.345 0.000 1.051 217 V CA 1.893 64.037 62.300 -0.260 0.000 1.036 217 V CB -1.159 30.573 31.823 -0.151 0.000 0.654 217 V HN 0.634 nan 8.190 nan 0.000 0.451 218 A N -0.863 121.750 122.820 -0.344 0.000 2.076 218 A HA -0.213 4.106 4.320 -0.000 0.000 0.220 218 A C 2.058 179.331 177.584 -0.518 0.000 1.160 218 A CA 1.364 53.193 52.037 -0.347 0.000 0.653 218 A CB -0.292 18.546 19.000 -0.271 0.000 0.801 218 A HN 0.563 nan 8.150 nan 0.000 0.455 219 Q N -1.690 117.612 119.800 -0.830 0.000 2.425 219 Q HA 0.178 4.518 4.340 -0.000 0.000 0.204 219 Q C 1.209 176.526 176.000 -1.137 0.000 0.933 219 Q CA 0.809 55.929 55.803 -1.138 0.000 0.939 219 Q CB 0.161 27.767 28.738 -1.887 0.000 1.044 219 Q HN 1.016 nan 8.270 nan 0.000 0.513 220 G N 0.695 109.024 108.800 -0.784 0.000 2.141 220 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.231 220 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.231 220 G C -0.326 174.349 174.900 -0.375 0.000 0.984 220 G CA -0.242 44.558 45.100 -0.500 0.000 0.660 220 G HN 0.171 nan 8.290 nan 0.000 0.525 221 F N 0.021 119.769 119.950 -0.338 0.000 2.432 221 F HA 0.685 5.212 4.527 -0.000 0.000 0.329 221 F C 0.845 176.405 175.800 -0.400 0.000 1.076 221 F CA -2.071 55.700 58.000 -0.381 0.000 1.018 221 F CB 1.334 40.130 39.000 -0.338 0.000 1.201 221 F HN -0.056 nan 8.300 nan 0.000 0.489 222 V N 1.739 121.481 119.914 -0.287 0.000 2.572 222 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 222 V C 0.250 176.134 176.094 -0.350 0.000 1.039 222 V CA -0.175 61.950 62.300 -0.291 0.000 1.055 222 V CB 0.996 32.679 31.823 -0.233 0.000 0.969 222 V HN 0.784 nan 8.190 nan 0.000 0.482 223 S N 4.670 120.207 115.700 -0.272 0.000 2.437 223 S HA 0.762 5.232 4.470 -0.000 0.000 0.305 223 S C -0.265 174.154 174.600 -0.302 0.000 1.109 223 S CA -0.218 57.811 58.200 -0.285 0.000 1.099 223 S CB 1.135 64.254 63.200 -0.135 0.000 1.004 223 S HN 1.102 nan 8.310 nan 0.000 0.475 224 A N 4.389 126.970 122.820 -0.399 0.000 2.310 224 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 224 A C -0.220 177.409 177.584 0.075 0.000 1.231 224 A CA -0.646 51.268 52.037 -0.205 0.000 0.799 224 A CB 0.907 19.673 19.000 -0.390 0.000 1.162 224 A HN 0.720 nan 8.150 nan 0.000 0.486 225 T N 5.913 120.501 114.554 0.057 0.000 2.772 225 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 225 T C -2.751 171.984 174.700 0.057 0.000 0.994 225 T CA -1.116 61.027 62.100 0.072 0.000 0.951 225 T CB 1.351 70.221 68.868 0.004 0.000 0.933 225 T HN 0.532 nan 8.240 nan 0.000 0.447 226 P HA 0.331 nan 4.420 nan 0.000 0.280 226 P C -0.795 176.462 177.300 -0.071 0.000 1.244 226 P CA -0.452 62.633 63.100 -0.023 0.000 0.784 226 P CB 0.991 32.639 31.700 -0.087 0.000 0.913 227 L N 3.664 124.815 121.223 -0.121 0.000 2.331 227 L HA 0.562 4.901 4.340 -0.000 0.000 0.275 227 L C 1.300 178.047 176.870 -0.206 0.000 1.022 227 L CA -1.041 53.704 54.840 -0.158 0.000 0.812 227 L CB 1.505 43.456 42.059 -0.180 0.000 1.257 227 L HN 0.402 nan 8.230 nan 0.000 0.435 228 R N 2.106 122.502 120.500 -0.174 0.000 2.674 228 R HA 0.531 4.871 4.340 -0.000 0.000 0.266 228 R C -0.142 176.052 176.300 -0.177 0.000 1.016 228 R CA -0.841 55.165 56.100 -0.156 0.000 1.062 228 R CB 1.306 31.542 30.300 -0.107 0.000 1.142 228 R HN 0.619 nan 8.270 nan 0.000 0.517 229 L N -0.492 120.656 121.223 -0.125 0.000 2.556 229 L HA 0.172 4.512 4.340 -0.000 0.000 0.226 229 L C 0.179 176.985 176.870 -0.106 0.000 1.089 229 L CA 0.065 54.837 54.840 -0.112 0.000 0.864 229 L CB 0.201 42.251 42.059 -0.016 0.000 1.067 229 L HN 0.722 nan 8.230 nan 0.000 0.477 230 D N 0.929 121.282 120.400 -0.078 0.000 2.339 230 D HA 0.146 4.786 4.640 -0.000 0.000 0.241 230 D C 0.818 177.076 176.300 -0.070 0.000 1.183 230 D CA 0.017 53.983 54.000 -0.058 0.000 0.859 230 D CB 1.435 42.218 40.800 -0.030 0.000 1.067 230 D HN 0.064 nan 8.370 nan 0.000 0.484 231 L N 2.487 123.670 121.223 -0.066 0.000 2.591 231 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 231 L C 0.975 177.863 176.870 0.030 0.000 1.133 231 L CA 0.221 55.041 54.840 -0.034 0.000 0.880 231 L CB -0.215 41.834 42.059 -0.017 0.000 1.033 231 L HN 0.241 nan 8.230 nan 0.000 0.450 232 T N 0.435 114.998 114.554 0.014 0.000 2.902 232 T HA -0.041 4.309 4.350 -0.000 0.000 0.301 232 T C 0.176 174.891 174.700 0.024 0.000 1.012 232 T CA 0.011 62.125 62.100 0.023 0.000 1.151 232 T CB 0.818 69.693 68.868 0.011 0.000 0.946 232 T HN 0.021 nan 8.240 nan 0.000 0.542 233 D N 2.714 123.132 120.400 0.030 0.000 2.479 233 D HA 0.095 4.735 4.640 -0.000 0.000 0.218 233 D C 1.161 177.470 176.300 0.016 0.000 1.131 233 D CA -0.507 53.508 54.000 0.026 0.000 0.916 233 D CB 0.467 41.287 40.800 0.032 0.000 1.022 233 D HN 0.353 nan 8.370 nan 0.000 0.515 234 E N 1.393 121.599 120.200 0.010 0.000 2.209 234 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 234 E C 1.433 178.036 176.600 0.005 0.000 0.993 234 E CA 0.814 57.218 56.400 0.006 0.000 0.819 234 E CB -0.162 29.539 29.700 0.002 0.000 0.745 234 E HN 0.447 nan 8.360 nan 0.000 0.477 235 T N 0.186 114.743 114.554 0.006 0.000 3.025 235 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 235 T C 1.243 175.946 174.700 0.005 0.000 1.126 235 T CA 0.698 62.801 62.100 0.004 0.000 1.105 235 T CB 0.013 68.883 68.868 0.004 0.000 0.884 235 T HN 0.081 nan 8.240 nan 0.000 0.522 236 R N -0.024 120.480 120.500 0.007 0.000 2.577 236 R HA 0.405 4.745 4.340 -0.000 0.000 0.344 236 R C -0.094 176.209 176.300 0.006 0.000 1.037 236 R CA -0.165 55.939 56.100 0.006 0.000 1.102 236 R CB 0.653 30.959 30.300 0.008 0.000 1.313 236 R HN 0.336 nan 8.270 nan 0.000 0.561 237 L N 0.000 121.226 121.223 0.005 0.000 2.949 237 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 237 L CA 0.000 54.843 54.840 0.005 0.000 0.813 237 L CB 0.000 42.062 42.059 0.005 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502