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 1r5v_1_D DATA FIRST_RESID 31 DATA SEQUENCE APWFLEYSKS EcHFYNGTQR VRLLVRYFYN LEENLRFDSD VGEFRAVTEL DATA SEQUENCE GRPDAENWNS QPEFLEQKRA EVDTVcRHNY EIFDNFLVPR RVEPTVTVYP DATA SEQUENCE TKTQPLEHHN LLVcSVSDFY PGNIEVRWFR NGKEEKTGIV STGLVRNGDW DATA SEQUENCE TFQTLVMLET VPQSGEVYTc QVEHPSLTDP VTVEW 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.641 177.584 0.095 0.000 1.274 31 A CA 0.000 52.073 52.037 0.060 0.000 0.836 31 A CB 0.000 19.026 19.000 0.044 0.000 0.831 32 P HA 0.688 nan 4.420 nan 0.000 0.286 32 P C -0.757 176.431 177.300 -0.187 0.000 1.269 32 P CA -0.184 62.842 63.100 -0.123 0.000 0.787 32 P CB 0.365 32.016 31.700 -0.081 0.000 0.920 33 W N 2.202 123.106 121.300 -0.659 0.000 2.950 33 W HA 0.633 5.293 4.660 -0.000 0.000 0.340 33 W C -2.352 173.628 176.519 -0.898 0.000 1.139 33 W CA -1.356 55.655 57.345 -0.556 0.000 1.188 33 W CB 0.425 29.729 29.460 -0.260 0.000 1.426 33 W HN 0.144 nan 8.180 nan 0.000 0.531 34 F N 3.181 123.156 119.950 0.041 0.000 2.536 34 F HA 0.543 5.070 4.527 -0.000 0.000 0.322 34 F C -0.765 175.076 175.800 0.070 0.000 1.144 34 F CA -1.030 56.901 58.000 -0.115 0.000 0.924 34 F CB 1.914 40.932 39.000 0.029 0.000 1.181 34 F HN 0.175 nan 8.300 nan 0.000 0.438 35 L N 3.160 124.450 121.223 0.112 0.000 2.372 35 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 35 L C -0.913 176.141 176.870 0.307 0.000 0.988 35 L CA -0.490 54.502 54.840 0.253 0.000 0.833 35 L CB 1.639 43.918 42.059 0.366 0.000 1.236 35 L HN 0.592 nan 8.230 nan 0.000 0.410 36 E N 4.036 124.452 120.200 0.360 0.000 2.081 36 E HA 0.367 4.717 4.350 -0.000 0.000 0.276 36 E C -2.089 174.775 176.600 0.440 0.000 0.950 36 E CA -0.215 56.437 56.400 0.420 0.000 0.776 36 E CB 0.736 30.647 29.700 0.353 0.000 1.094 36 E HN 0.462 nan 8.360 nan 0.000 0.402 37 Y N 3.489 123.982 120.300 0.321 0.000 2.406 37 Y HA 0.605 5.154 4.550 -0.000 0.000 0.340 37 Y C -1.349 174.751 175.900 0.334 0.000 0.975 37 Y CA -1.156 57.107 58.100 0.272 0.000 1.056 37 Y CB 1.493 40.079 38.460 0.210 0.000 1.210 37 Y HN 0.522 nan 8.280 nan 0.000 0.448 38 S N 5.456 121.161 115.700 0.009 0.000 2.549 38 S HA 0.775 5.245 4.470 -0.000 0.000 0.280 38 S C -1.768 172.667 174.600 -0.275 0.000 1.109 38 S CA -1.077 56.972 58.200 -0.253 0.000 0.905 38 S CB 2.313 65.269 63.200 -0.406 0.000 1.081 38 S HN 0.617 nan 8.310 nan 0.000 0.477 39 K N 1.370 121.631 120.400 -0.232 0.000 2.397 39 K HA 0.559 4.879 4.320 -0.000 0.000 0.253 39 K C -1.212 175.355 176.600 -0.055 0.000 0.932 39 K CA -0.687 55.542 56.287 -0.097 0.000 0.795 39 K CB 2.257 34.740 32.500 -0.028 0.000 1.159 39 K HN 0.600 nan 8.250 nan 0.000 0.424 40 S N 2.629 118.322 115.700 -0.011 0.000 2.532 40 S HA 0.171 4.641 4.470 -0.000 0.000 0.318 40 S C -0.844 173.782 174.600 0.043 0.000 1.083 40 S CA -0.761 57.446 58.200 0.012 0.000 1.131 40 S CB 0.548 63.755 63.200 0.012 0.000 0.973 40 S HN 0.423 nan 8.310 nan 0.000 0.468 41 E N 1.504 121.740 120.200 0.061 0.000 2.174 41 E HA 0.323 4.673 4.350 -0.000 0.000 0.282 41 E C -0.906 175.706 176.600 0.020 0.000 0.992 41 E CA -0.511 55.907 56.400 0.030 0.000 0.803 41 E CB 0.957 30.711 29.700 0.090 0.000 1.090 41 E HN 0.393 nan 8.360 nan 0.000 0.396 42 c N 3.913 122.464 118.600 -0.081 0.000 2.264 42 c HA 0.275 4.845 4.570 -0.000 0.000 0.324 42 c C -0.164 173.655 174.090 -0.452 0.000 1.267 42 c CA -0.658 55.559 56.329 -0.186 0.000 1.618 42 c CB -0.524 41.955 42.510 -0.052 0.000 2.278 42 c HN 0.693 nan 8.230 nan 0.000 0.499 43 H N 2.627 121.412 119.070 -0.475 0.000 2.488 43 H HA 0.425 4.981 4.556 -0.000 0.000 0.322 43 H C -0.932 173.862 175.328 -0.890 0.000 1.078 43 H CA 0.066 55.804 56.048 -0.517 0.000 1.260 43 H CB 1.181 30.750 29.762 -0.322 0.000 1.425 43 H HN 0.516 nan 8.280 nan 0.000 0.471 44 F N 2.470 122.192 119.950 -0.381 0.000 2.482 44 F HA 0.294 4.821 4.527 -0.000 0.000 0.331 44 F C -0.646 174.846 175.800 -0.512 0.000 1.115 44 F CA -0.858 56.939 58.000 -0.339 0.000 0.955 44 F CB 1.202 40.124 39.000 -0.128 0.000 1.136 44 F HN 0.395 nan 8.300 nan 0.000 0.452 45 Y N 2.092 122.500 120.300 0.179 0.000 2.332 45 Y HA 0.339 4.889 4.550 -0.000 0.000 0.326 45 Y C -0.201 175.746 175.900 0.078 0.000 0.978 45 Y CA -1.688 56.479 58.100 0.112 0.000 1.205 45 Y CB 1.112 39.611 38.460 0.064 0.000 1.131 45 Y HN 0.588 nan 8.280 nan 0.000 0.462 46 N N 2.544 121.357 118.700 0.188 0.000 2.610 46 N HA -0.171 4.569 4.740 -0.000 0.000 0.271 46 N C 0.544 176.092 175.510 0.064 0.000 1.146 46 N CA 1.295 54.412 53.050 0.112 0.000 0.711 46 N CB -0.711 37.836 38.487 0.100 0.000 0.883 46 N HN 1.218 nan 8.380 nan 0.000 0.548 47 G N 0.701 109.516 108.800 0.025 0.000 2.569 47 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.259 47 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.259 47 G C 0.662 175.423 174.900 -0.231 0.000 1.263 47 G CA 0.870 45.891 45.100 -0.132 0.000 0.928 47 G HN 1.077 nan 8.290 nan 0.000 0.572 48 T N -1.513 112.846 114.554 -0.324 0.000 3.324 48 T HA 0.311 4.661 4.350 -0.000 0.000 0.250 48 T C 1.641 176.341 174.700 -0.001 0.000 1.059 48 T CA 1.256 63.275 62.100 -0.135 0.000 0.951 48 T CB 0.708 69.478 68.868 -0.163 0.000 1.030 48 T HN 0.748 nan 8.240 nan 0.000 0.576 49 Q N 1.367 121.178 119.800 0.017 0.000 2.050 49 Q HA -0.041 4.298 4.340 -0.000 0.000 0.202 49 Q C 1.141 177.181 176.000 0.067 0.000 0.980 49 Q CA 0.904 56.732 55.803 0.041 0.000 0.840 49 Q CB 0.193 28.960 28.738 0.049 0.000 0.898 49 Q HN 0.490 nan 8.270 nan 0.000 0.424 50 R N 0.409 120.983 120.500 0.123 0.000 2.473 50 R HA 0.388 4.728 4.340 -0.000 0.000 0.303 50 R C -1.805 174.612 176.300 0.196 0.000 1.002 50 R CA -0.311 55.877 56.100 0.147 0.000 0.884 50 R CB 1.500 31.892 30.300 0.154 0.000 1.173 50 R HN -0.002 nan 8.270 nan 0.000 0.464 51 V N 4.278 124.238 119.914 0.076 0.000 2.732 51 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 51 V C -0.095 175.994 176.094 -0.007 0.000 1.053 51 V CA -0.781 61.484 62.300 -0.057 0.000 0.957 51 V CB 1.823 33.582 31.823 -0.106 0.000 1.018 51 V HN 0.686 nan 8.190 nan 0.000 0.452 52 R N 3.096 123.566 120.500 -0.051 0.000 2.510 52 R HA 0.531 4.871 4.340 -0.000 0.000 0.287 52 R C -2.115 174.194 176.300 0.014 0.000 1.084 52 R CA -0.691 55.422 56.100 0.021 0.000 0.934 52 R CB 1.631 31.998 30.300 0.111 0.000 1.201 52 R HN 0.606 nan 8.270 nan 0.000 0.431 53 L N 5.173 126.414 121.223 0.031 0.000 2.289 53 L HA 0.543 4.883 4.340 -0.000 0.000 0.285 53 L C -1.619 175.317 176.870 0.111 0.000 1.049 53 L CA -0.508 54.378 54.840 0.076 0.000 0.804 53 L CB 1.450 43.563 42.059 0.091 0.000 1.195 53 L HN 0.650 nan 8.230 nan 0.000 0.428 54 L N 6.478 127.783 121.223 0.137 0.000 2.457 54 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 54 L C -1.369 175.571 176.870 0.118 0.000 0.979 54 L CA -0.243 54.666 54.840 0.116 0.000 0.857 54 L CB 1.713 43.825 42.059 0.090 0.000 1.213 54 L HN 0.373 nan 8.230 nan 0.000 0.418 55 V N 5.654 125.649 119.914 0.134 0.000 2.407 55 V HA 0.589 4.709 4.120 -0.000 0.000 0.278 55 V C 0.121 176.258 176.094 0.071 0.000 1.037 55 V CA -0.461 61.886 62.300 0.077 0.000 0.900 55 V CB 1.362 33.253 31.823 0.113 0.000 0.983 55 V HN 0.679 nan 8.190 nan 0.000 0.459 56 R N 3.896 124.357 120.500 -0.064 0.000 2.534 56 R HA 0.594 4.934 4.340 -0.000 0.000 0.301 56 R C -1.684 174.406 176.300 -0.349 0.000 0.961 56 R CA -0.629 55.380 56.100 -0.152 0.000 0.871 56 R CB 1.982 32.190 30.300 -0.153 0.000 1.170 56 R HN 0.622 nan 8.270 nan 0.000 0.446 57 Y N 2.325 122.450 120.300 -0.292 0.000 2.352 57 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 57 Y C -0.462 175.234 175.900 -0.341 0.000 0.992 57 Y CA -0.565 57.460 58.100 -0.124 0.000 1.100 57 Y CB 1.243 39.758 38.460 0.092 0.000 1.192 57 Y HN 0.387 nan 8.280 nan 0.000 0.458 58 F N 2.085 122.182 119.950 0.246 0.000 2.563 58 F HA 0.384 4.911 4.527 -0.000 0.000 0.316 58 F C -1.103 174.914 175.800 0.362 0.000 1.076 58 F CA -1.465 56.695 58.000 0.268 0.000 0.921 58 F CB 1.434 40.579 39.000 0.243 0.000 1.209 58 F HN 0.316 nan 8.300 nan 0.000 0.462 59 Y N 3.712 124.229 120.300 0.362 0.000 2.376 59 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 59 Y C 0.244 176.249 175.900 0.175 0.000 0.970 59 Y CA -1.056 57.188 58.100 0.240 0.000 1.248 59 Y CB 0.082 38.630 38.460 0.147 0.000 1.117 59 Y HN 0.789 nan 8.280 nan 0.000 0.476 60 N N 2.297 120.840 118.700 -0.263 0.000 1.742 60 N HA -0.355 4.385 4.740 -0.000 0.000 0.162 60 N C 0.328 175.926 175.510 0.146 0.000 0.678 60 N CA 2.757 55.615 53.050 -0.320 0.000 1.210 60 N CB -1.092 36.807 38.487 -0.979 0.000 1.358 60 N HN 0.691 nan 8.380 nan 0.000 0.440 61 L N 0.527 121.815 121.223 0.108 0.000 2.640 61 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 61 L C -0.099 176.921 176.870 0.251 0.000 1.123 61 L CA 0.159 55.127 54.840 0.213 0.000 0.900 61 L CB 0.005 42.175 42.059 0.185 0.000 1.146 61 L HN 0.277 nan 8.230 nan 0.000 0.484 62 E N 1.290 121.651 120.200 0.269 0.000 2.166 62 E HA 0.162 4.512 4.350 -0.000 0.000 0.275 62 E C -0.530 176.287 176.600 0.361 0.000 0.941 62 E CA -0.350 56.221 56.400 0.285 0.000 0.784 62 E CB 1.689 31.512 29.700 0.206 0.000 1.115 62 E HN 0.056 nan 8.360 nan 0.000 0.399 63 E N 2.858 123.229 120.200 0.285 0.000 2.180 63 E HA 0.019 4.369 4.350 -0.000 0.000 0.283 63 E C 0.161 176.741 176.600 -0.033 0.000 1.061 63 E CA -0.039 56.298 56.400 -0.104 0.000 0.861 63 E CB 0.351 29.938 29.700 -0.189 0.000 1.056 63 E HN 0.529 nan 8.360 nan 0.000 0.407 64 N N 4.371 123.059 118.700 -0.020 0.000 2.250 64 N HA 0.138 4.878 4.740 -0.000 0.000 0.190 64 N C -0.405 175.112 175.510 0.011 0.000 1.116 64 N CA -0.251 52.813 53.050 0.024 0.000 0.881 64 N CB 0.551 39.074 38.487 0.060 0.000 1.006 64 N HN 0.357 nan 8.380 nan 0.000 0.491 65 L N -0.330 120.913 121.223 0.033 0.000 2.710 65 L HA 0.586 4.926 4.340 -0.000 0.000 0.260 65 L C -1.890 175.111 176.870 0.218 0.000 0.993 65 L CA -0.726 54.177 54.840 0.105 0.000 0.877 65 L CB 1.659 43.751 42.059 0.056 0.000 1.461 65 L HN 0.361 nan 8.230 nan 0.000 0.413 66 R N 2.020 122.672 120.500 0.255 0.000 2.692 66 R HA 0.635 4.975 4.340 -0.000 0.000 0.269 66 R C -2.095 174.322 176.300 0.195 0.000 1.030 66 R CA -0.786 55.464 56.100 0.249 0.000 0.882 66 R CB 1.384 31.731 30.300 0.079 0.000 1.250 66 R HN 0.508 nan 8.270 nan 0.000 0.465 67 F N 1.930 121.838 119.950 -0.069 0.000 2.496 67 F HA 0.369 4.896 4.527 -0.000 0.000 0.341 67 F C -1.228 174.449 175.800 -0.205 0.000 1.134 67 F CA -0.779 57.010 58.000 -0.351 0.000 0.968 67 F CB 1.707 40.244 39.000 -0.772 0.000 1.205 67 F HN 0.611 nan 8.300 nan 0.000 0.436 68 D N 3.432 123.460 120.400 -0.619 0.000 2.329 68 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 68 D C 1.048 176.995 176.300 -0.587 0.000 1.088 68 D CA 0.154 53.916 54.000 -0.395 0.000 0.835 68 D CB 1.933 42.571 40.800 -0.269 0.000 1.078 68 D HN 0.615 nan 8.370 nan 0.000 0.495 69 S N 2.838 118.365 115.700 -0.289 0.000 2.400 69 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 69 S C 1.039 175.526 174.600 -0.187 0.000 1.025 69 S CA 0.870 58.965 58.200 -0.174 0.000 0.993 69 S CB 0.024 63.250 63.200 0.043 0.000 0.808 69 S HN 0.434 nan 8.310 nan 0.000 0.478 70 D N 0.735 121.035 120.400 -0.166 0.000 2.371 70 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 70 D C 1.605 177.809 176.300 -0.160 0.000 0.986 70 D CA 0.399 54.320 54.000 -0.132 0.000 0.899 70 D CB 0.159 40.894 40.800 -0.110 0.000 0.902 70 D HN 0.421 nan 8.370 nan 0.000 0.530 71 V N -0.989 118.777 119.914 -0.246 0.000 3.212 71 V HA 0.234 4.353 4.120 -0.000 0.000 0.244 71 V C 1.866 177.812 176.094 -0.247 0.000 1.151 71 V CA 0.928 63.088 62.300 -0.233 0.000 1.119 71 V CB 0.567 32.232 31.823 -0.263 0.000 0.838 71 V HN 0.295 nan 8.190 nan 0.000 0.470 72 G N 1.369 109.943 108.800 -0.375 0.000 2.195 72 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 72 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 72 G C 0.130 174.887 174.900 -0.239 0.000 0.984 72 G CA 0.477 45.426 45.100 -0.252 0.000 0.633 72 G HN 0.747 nan 8.290 nan 0.000 0.525 73 E N -0.957 118.982 120.200 -0.435 0.000 2.423 73 E HA 0.648 4.998 4.350 -0.000 0.000 0.280 73 E C -0.773 175.707 176.600 -0.200 0.000 1.030 73 E CA -1.411 54.915 56.400 -0.125 0.000 0.812 73 E CB 0.506 30.257 29.700 0.086 0.000 1.313 73 E HN 0.076 nan 8.360 nan 0.000 0.456 74 F N 0.897 120.971 119.950 0.206 0.000 2.506 74 F HA 0.324 4.851 4.527 -0.000 0.000 0.351 74 F C 0.859 176.704 175.800 0.076 0.000 1.136 74 F CA 0.146 58.283 58.000 0.228 0.000 1.298 74 F CB 0.610 39.823 39.000 0.355 0.000 1.145 74 F HN 0.164 nan 8.300 nan 0.000 0.593 75 R N 1.742 122.366 120.500 0.206 0.000 2.515 75 R HA 0.517 4.857 4.340 -0.000 0.000 0.291 75 R C -0.818 175.536 176.300 0.089 0.000 1.046 75 R CA -0.971 55.187 56.100 0.097 0.000 0.914 75 R CB 1.758 32.067 30.300 0.016 0.000 1.191 75 R HN 0.732 nan 8.270 nan 0.000 0.435 76 A N 2.267 125.119 122.820 0.053 0.000 2.531 76 A HA 0.181 4.501 4.320 -0.000 0.000 0.236 76 A C 1.090 178.684 177.584 0.016 0.000 1.062 76 A CA -0.125 51.924 52.037 0.020 0.000 0.760 76 A CB 0.483 19.475 19.000 -0.013 0.000 0.995 76 A HN 0.523 nan 8.150 nan 0.000 0.501 77 V N 1.618 121.540 119.914 0.012 0.000 2.922 77 V HA 0.102 4.222 4.120 -0.000 0.000 0.242 77 V C 1.275 177.376 176.094 0.011 0.000 1.094 77 V CA 1.871 64.177 62.300 0.010 0.000 1.106 77 V CB -0.341 31.483 31.823 0.002 0.000 0.799 77 V HN 1.136 nan 8.190 nan 0.000 0.474 78 T N -4.572 109.987 114.554 0.008 0.000 2.841 78 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 78 T C 0.616 175.311 174.700 -0.008 0.000 1.166 78 T CA -0.488 61.618 62.100 0.010 0.000 1.007 78 T CB 2.220 71.105 68.868 0.029 0.000 1.253 78 T HN -0.088 nan 8.240 nan 0.000 0.511 79 E N -0.143 120.051 120.200 -0.010 0.000 2.114 79 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 79 E C 1.838 178.409 176.600 -0.048 0.000 1.008 79 E CA 1.161 57.545 56.400 -0.027 0.000 0.810 79 E CB -0.324 29.364 29.700 -0.021 0.000 0.739 79 E HN 0.584 nan 8.360 nan 0.000 0.456 80 L N 0.097 121.297 121.223 -0.039 0.000 2.349 80 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 80 L C 1.827 178.635 176.870 -0.104 0.000 1.130 80 L CA 1.882 56.680 54.840 -0.070 0.000 0.791 80 L CB -0.438 41.598 42.059 -0.038 0.000 0.918 80 L HN 0.111 nan 8.230 nan 0.000 0.444 81 G N -2.136 106.612 108.800 -0.087 0.000 3.159 81 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.232 81 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.232 81 G C 1.582 176.387 174.900 -0.158 0.000 1.116 81 G CA 0.122 45.145 45.100 -0.129 0.000 0.767 81 G HN 0.291 nan 8.290 nan 0.000 0.547 82 R N 0.991 121.415 120.500 -0.126 0.000 2.070 82 R HA -0.045 4.295 4.340 -0.000 0.000 0.233 82 R C -0.349 175.843 176.300 -0.180 0.000 1.137 82 R CA 1.492 57.520 56.100 -0.120 0.000 0.945 82 R CB -0.722 29.527 30.300 -0.085 0.000 0.845 82 R HN 0.196 nan 8.270 nan 0.000 0.430 83 P HA -0.184 nan 4.420 nan 0.000 0.216 83 P C 0.306 177.372 177.300 -0.390 0.000 1.154 83 P CA 1.695 64.646 63.100 -0.249 0.000 0.865 83 P CB -0.104 31.455 31.700 -0.235 0.000 0.789 84 D N -1.019 119.049 120.400 -0.553 0.000 2.144 84 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 84 D C 1.998 177.779 176.300 -0.866 0.000 0.978 84 D CA 1.434 54.814 54.000 -1.033 0.000 0.833 84 D CB -0.694 39.296 40.800 -1.350 0.000 0.961 84 D HN 0.098 nan 8.370 nan 0.000 0.470 85 A N 1.504 124.068 122.820 -0.426 0.000 1.877 85 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 85 A C 2.101 179.627 177.584 -0.096 0.000 1.186 85 A CA 1.391 53.348 52.037 -0.133 0.000 0.620 85 A CB -0.528 18.472 19.000 0.001 0.000 0.822 85 A HN 0.173 nan 8.150 nan 0.000 0.443 86 E N -0.463 119.658 120.200 -0.133 0.000 2.038 86 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 86 E C 2.059 178.606 176.600 -0.088 0.000 1.000 86 E CA 1.471 57.820 56.400 -0.084 0.000 0.803 86 E CB -0.306 29.337 29.700 -0.096 0.000 0.750 86 E HN 0.720 nan 8.360 nan 0.000 0.448 87 N N 0.193 118.776 118.700 -0.195 0.000 2.039 87 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 87 N C 1.557 177.063 175.510 -0.008 0.000 1.044 87 N CA 1.581 54.532 53.050 -0.163 0.000 0.847 87 N CB -0.127 38.172 38.487 -0.313 0.000 1.030 87 N HN 0.173 nan 8.380 nan 0.000 0.422 88 W N 0.987 122.207 121.300 -0.133 0.000 2.388 88 W HA 0.072 4.732 4.660 -0.000 0.000 0.294 88 W C 1.833 178.401 176.519 0.081 0.000 1.212 88 W CA 0.358 57.662 57.345 -0.069 0.000 1.271 88 W CB -1.372 27.875 29.460 -0.356 0.000 1.126 88 W HN 0.204 nan 8.180 nan 0.000 0.535 89 N N 0.202 119.067 118.700 0.275 0.000 2.364 89 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 89 N C 1.596 177.222 175.510 0.193 0.000 1.022 89 N CA 1.638 54.852 53.050 0.273 0.000 0.883 89 N CB -0.582 38.035 38.487 0.217 0.000 0.965 89 N HN 0.105 nan 8.380 nan 0.000 0.438 90 S N -0.491 115.299 115.700 0.150 0.000 2.660 90 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 90 S C 0.259 174.933 174.600 0.124 0.000 0.948 90 S CA -0.327 57.938 58.200 0.109 0.000 0.948 90 S CB -0.057 63.182 63.200 0.064 0.000 0.779 90 S HN 0.150 nan 8.310 nan 0.000 0.487 91 Q N 1.850 121.760 119.800 0.182 0.000 2.700 91 Q HA 0.281 4.621 4.340 -0.000 0.000 0.249 91 Q C -2.010 174.103 176.000 0.189 0.000 1.033 91 Q CA -2.291 53.620 55.803 0.181 0.000 0.804 91 Q CB 1.706 30.577 28.738 0.221 0.000 1.164 91 Q HN 0.262 nan 8.270 nan 0.000 0.500 92 P HA -0.266 nan 4.420 nan 0.000 0.217 92 P C 0.689 178.050 177.300 0.102 0.000 1.151 92 P CA 1.428 64.591 63.100 0.106 0.000 0.849 92 P CB 0.530 32.276 31.700 0.076 0.000 0.787 93 E N -0.825 119.441 120.200 0.110 0.000 2.058 93 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 93 E C 1.962 178.649 176.600 0.145 0.000 0.997 93 E CA 0.939 57.402 56.400 0.105 0.000 0.801 93 E CB -1.064 28.694 29.700 0.096 0.000 0.746 93 E HN 0.294 nan 8.360 nan 0.000 0.450 94 F N 1.327 121.285 119.950 0.013 0.000 2.146 94 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 94 F C 2.186 178.000 175.800 0.022 0.000 1.096 94 F CA 0.852 58.843 58.000 -0.014 0.000 1.275 94 F CB -0.441 38.530 39.000 -0.050 0.000 1.008 94 F HN -0.085 nan 8.300 nan 0.000 0.480 95 L N 0.117 121.300 121.223 -0.066 0.000 2.042 95 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 95 L C 2.527 179.349 176.870 -0.080 0.000 1.076 95 L CA 1.977 56.767 54.840 -0.083 0.000 0.749 95 L CB -0.731 41.396 42.059 0.113 0.000 0.893 95 L HN 0.244 nan 8.230 nan 0.000 0.432 96 E N -0.162 120.024 120.200 -0.025 0.000 2.110 96 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 96 E C 2.186 178.753 176.600 -0.054 0.000 0.988 96 E CA 1.261 57.654 56.400 -0.012 0.000 0.804 96 E CB 0.031 29.739 29.700 0.014 0.000 0.745 96 E HN 0.443 nan 8.360 nan 0.000 0.458 97 Q N 0.117 119.863 119.800 -0.090 0.000 2.119 97 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 97 Q C 2.037 177.922 176.000 -0.191 0.000 0.972 97 Q CA 1.092 56.835 55.803 -0.100 0.000 0.847 97 Q CB 0.148 28.869 28.738 -0.030 0.000 0.903 97 Q HN 0.035 nan 8.270 nan 0.000 0.433 98 K N 0.550 120.721 120.400 -0.382 0.000 2.001 98 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 98 K C 2.126 178.562 176.600 -0.272 0.000 1.048 98 K CA 1.285 57.253 56.287 -0.532 0.000 0.932 98 K CB -0.189 31.626 32.500 -1.143 0.000 0.715 98 K HN 0.247 nan 8.250 nan 0.000 0.437 99 R N 0.331 120.780 120.500 -0.084 0.000 2.139 99 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 99 R C 2.187 178.498 176.300 0.018 0.000 1.145 99 R CA 1.397 57.543 56.100 0.077 0.000 0.976 99 R CB -0.346 30.007 30.300 0.088 0.000 0.866 99 R HN 0.175 nan 8.270 nan 0.000 0.449 100 A N 1.065 123.871 122.820 -0.024 0.000 2.119 100 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 100 A C 1.661 179.236 177.584 -0.015 0.000 1.153 100 A CA 0.798 52.827 52.037 -0.014 0.000 0.692 100 A CB -0.150 18.838 19.000 -0.021 0.000 0.799 100 A HN 0.300 nan 8.150 nan 0.000 0.458 101 E N -0.113 120.062 120.200 -0.040 0.000 2.265 101 E HA -0.120 4.229 4.350 -0.000 0.000 0.196 101 E C 1.696 178.304 176.600 0.014 0.000 0.996 101 E CA 0.987 57.370 56.400 -0.028 0.000 0.832 101 E CB -0.260 29.397 29.700 -0.071 0.000 0.756 101 E HN 0.422 nan 8.360 nan 0.000 0.491 102 V N 1.925 121.852 119.914 0.021 0.000 2.469 102 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 102 V C 1.542 177.667 176.094 0.052 0.000 1.064 102 V CA 1.915 64.233 62.300 0.031 0.000 1.066 102 V CB -0.255 31.586 31.823 0.030 0.000 0.667 102 V HN 0.251 nan 8.190 nan 0.000 0.461 103 D N -0.900 119.530 120.400 0.050 0.000 2.490 103 D HA -0.037 4.603 4.640 -0.000 0.000 0.244 103 D C 2.324 178.675 176.300 0.085 0.000 0.979 103 D CA 1.540 55.582 54.000 0.070 0.000 0.924 103 D CB -0.290 40.541 40.800 0.051 0.000 1.075 103 D HN 0.583 nan 8.370 nan 0.000 0.488 104 T N -0.821 113.756 114.554 0.040 0.000 2.915 104 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 104 T C 1.964 176.672 174.700 0.014 0.000 1.071 104 T CA 1.002 63.100 62.100 -0.003 0.000 1.132 104 T CB -0.196 68.646 68.868 -0.043 0.000 0.878 104 T HN -0.054 nan 8.240 nan 0.000 0.479 105 V N -0.158 119.798 119.914 0.070 0.000 2.939 105 V HA 0.089 4.209 4.120 -0.000 0.000 0.228 105 V C 2.963 179.171 176.094 0.190 0.000 1.162 105 V CA 0.334 62.702 62.300 0.114 0.000 1.222 105 V CB -0.758 31.110 31.823 0.074 0.000 1.053 105 V HN 0.502 nan 8.190 nan 0.000 0.504 106 c N 0.938 119.639 118.600 0.168 0.000 2.382 106 c HA -0.207 4.363 4.570 -0.000 0.000 0.281 106 c C 2.921 177.249 174.090 0.397 0.000 1.191 106 c CA 1.565 58.047 56.329 0.256 0.000 1.772 106 c CB -1.230 41.327 42.510 0.080 0.000 2.013 106 c HN 0.480 nan 8.230 nan 0.000 0.437 107 R N -0.444 120.235 120.500 0.297 0.000 2.105 107 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 107 R C 2.111 178.527 176.300 0.194 0.000 1.135 107 R CA 2.025 58.286 56.100 0.270 0.000 0.967 107 R CB -0.745 29.652 30.300 0.161 0.000 0.861 107 R HN 0.757 nan 8.270 nan 0.000 0.442 108 H N 1.172 120.294 119.070 0.087 0.000 2.319 108 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 108 H C 1.711 177.010 175.328 -0.049 0.000 1.092 108 H CA 2.046 58.107 56.048 0.022 0.000 1.302 108 H CB -0.035 29.732 29.762 0.008 0.000 1.373 108 H HN 0.104 nan 8.280 nan 0.000 0.497 109 N N -0.562 118.075 118.700 -0.105 0.000 2.270 109 N HA -0.162 4.577 4.740 -0.000 0.000 0.181 109 N C 1.698 176.879 175.510 -0.548 0.000 1.016 109 N CA 1.108 53.891 53.050 -0.445 0.000 0.870 109 N CB -0.641 37.700 38.487 -0.242 0.000 0.979 109 N HN 0.483 nan 8.380 nan 0.000 0.431 110 Y N 1.822 121.971 120.300 -0.252 0.000 2.181 110 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 110 Y C 2.278 178.022 175.900 -0.261 0.000 1.146 110 Y CA 1.559 59.486 58.100 -0.289 0.000 1.164 110 Y CB 0.061 38.267 38.460 -0.423 0.000 0.982 110 Y HN -0.053 nan 8.280 nan 0.000 0.515 111 E N 0.488 120.695 120.200 0.011 0.000 2.097 111 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 111 E C 2.005 178.523 176.600 -0.137 0.000 1.000 111 E CA 1.890 58.271 56.400 -0.031 0.000 0.804 111 E CB -0.396 29.260 29.700 -0.073 0.000 0.740 111 E HN 0.625 nan 8.360 nan 0.000 0.454 112 I N -0.540 119.852 120.570 -0.295 0.000 2.233 112 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 112 I C 1.541 177.658 176.117 0.000 0.000 1.093 112 I CA 0.696 61.869 61.300 -0.211 0.000 1.380 112 I CB -0.201 37.566 38.000 -0.389 0.000 1.067 112 I HN 0.079 nan 8.210 nan 0.000 0.413 113 F N 0.702 120.552 119.950 -0.166 0.000 2.293 113 F HA -0.169 4.357 4.527 -0.000 0.000 0.300 113 F C 2.092 177.581 175.800 -0.518 0.000 1.086 113 F CA 0.888 58.609 58.000 -0.465 0.000 1.375 113 F CB -1.243 37.452 39.000 -0.509 0.000 1.045 113 F HN 0.149 nan 8.300 nan 0.000 0.516 114 D N -0.095 120.141 120.400 -0.273 0.000 2.351 114 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 114 D C 1.577 177.838 176.300 -0.065 0.000 0.968 114 D CA 0.836 54.692 54.000 -0.239 0.000 0.899 114 D CB -0.209 40.517 40.800 -0.124 0.000 0.907 114 D HN 0.043 nan 8.370 nan 0.000 0.514 115 N N -0.892 117.830 118.700 0.038 0.000 2.422 115 N HA 0.031 4.770 4.740 -0.000 0.000 0.181 115 N C 0.562 176.220 175.510 0.246 0.000 1.080 115 N CA 0.484 53.619 53.050 0.141 0.000 0.893 115 N CB 0.348 38.942 38.487 0.177 0.000 0.973 115 N HN 0.470 nan 8.380 nan 0.000 0.456 116 F N -3.167 116.755 119.950 -0.046 0.000 2.801 116 F HA 0.369 4.896 4.527 -0.000 0.000 0.381 116 F C 1.136 176.865 175.800 -0.118 0.000 0.861 116 F CA -0.347 57.605 58.000 -0.080 0.000 1.039 116 F CB -0.082 38.858 39.000 -0.100 0.000 1.041 116 F HN -0.230 nan 8.300 nan 0.000 0.596 117 L N 0.466 121.220 121.223 -0.783 0.000 2.200 117 L HA 0.105 4.445 4.340 -0.000 0.000 0.200 117 L C 2.337 179.096 176.870 -0.185 0.000 1.072 117 L CA 0.802 55.295 54.840 -0.577 0.000 0.787 117 L CB -0.505 41.107 42.059 -0.746 0.000 0.957 117 L HN 0.039 nan 8.230 nan 0.000 0.459 118 V N 0.907 120.696 119.914 -0.209 0.000 2.332 118 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 118 V C -0.197 175.906 176.094 0.015 0.000 1.055 118 V CA 2.008 64.253 62.300 -0.091 0.000 1.038 118 V CB -1.746 29.979 31.823 -0.163 0.000 0.651 118 V HN 0.436 nan 8.190 nan 0.000 0.450 119 P HA -0.007 nan 4.420 nan 0.000 0.255 119 P C 0.609 177.963 177.300 0.091 0.000 1.248 119 P CA 0.043 63.172 63.100 0.049 0.000 0.807 119 P CB -0.086 31.634 31.700 0.034 0.000 1.150 120 R N 1.859 122.421 120.500 0.102 0.000 2.504 120 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 120 R C -0.297 176.182 176.300 0.299 0.000 0.974 120 R CA 0.382 56.556 56.100 0.123 0.000 1.077 120 R CB 0.234 30.515 30.300 -0.032 0.000 0.926 120 R HN -0.033 nan 8.270 nan 0.000 0.407 121 R N 3.574 124.218 120.500 0.241 0.000 2.574 121 R HA 0.395 4.735 4.340 -0.000 0.000 0.288 121 R C -1.505 174.960 176.300 0.276 0.000 1.004 121 R CA -0.880 55.402 56.100 0.303 0.000 0.895 121 R CB 2.215 32.635 30.300 0.200 0.000 1.191 121 R HN 0.343 nan 8.270 nan 0.000 0.444 122 V N 2.359 122.492 119.914 0.365 0.000 2.524 122 V HA 0.268 4.388 4.120 -0.000 0.000 0.297 122 V C 0.039 176.279 176.094 0.245 0.000 1.035 122 V CA -0.945 61.513 62.300 0.264 0.000 0.867 122 V CB 2.145 34.123 31.823 0.259 0.000 1.004 122 V HN 0.611 nan 8.190 nan 0.000 0.426 123 E N 6.563 126.859 120.200 0.159 0.000 2.360 123 E HA 0.216 4.566 4.350 -0.000 0.000 0.269 123 E C -2.220 174.419 176.600 0.064 0.000 1.022 123 E CA -1.304 55.150 56.400 0.090 0.000 0.887 123 E CB 0.939 30.684 29.700 0.074 0.000 0.990 123 E HN 0.473 nan 8.360 nan 0.000 0.426 124 P HA 0.029 nan 4.420 nan 0.000 0.274 124 P C -0.720 176.598 177.300 0.030 0.000 1.237 124 P CA -0.344 62.776 63.100 0.033 0.000 0.793 124 P CB 0.820 32.416 31.700 -0.173 0.000 0.977 125 T N 1.057 115.652 114.554 0.069 0.000 2.758 125 T HA 0.358 4.708 4.350 -0.000 0.000 0.285 125 T C -0.141 174.584 174.700 0.042 0.000 0.981 125 T CA -0.358 61.773 62.100 0.053 0.000 0.965 125 T CB 0.544 69.453 68.868 0.069 0.000 0.927 125 T HN 0.096 nan 8.240 nan 0.000 0.448 126 V N 4.454 124.378 119.914 0.017 0.000 2.417 126 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 126 V C 0.306 176.418 176.094 0.031 0.000 1.024 126 V CA -0.844 61.456 62.300 -0.000 0.000 0.861 126 V CB 1.460 33.254 31.823 -0.049 0.000 0.985 126 V HN 1.084 nan 8.190 nan 0.000 0.436 127 T N 1.440 116.028 114.554 0.056 0.000 2.916 127 T HA 0.814 5.164 4.350 -0.000 0.000 0.305 127 T C -0.972 173.797 174.700 0.115 0.000 1.119 127 T CA -0.715 61.451 62.100 0.110 0.000 1.008 127 T CB 1.887 70.854 68.868 0.165 0.000 1.129 127 T HN 0.293 nan 8.240 nan 0.000 0.480 128 V N 2.807 122.813 119.914 0.153 0.000 2.815 128 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 128 V C -1.257 174.964 176.094 0.211 0.000 1.064 128 V CA -0.858 61.508 62.300 0.110 0.000 0.952 128 V CB 1.467 33.390 31.823 0.168 0.000 1.020 128 V HN 1.129 nan 8.190 nan 0.000 0.439 129 Y N 2.600 122.896 120.300 -0.007 0.000 2.521 129 Y HA 0.754 5.304 4.550 -0.000 0.000 0.326 129 Y C -3.462 172.309 175.900 -0.214 0.000 1.176 129 Y CA -2.688 55.379 58.100 -0.056 0.000 1.079 129 Y CB 1.117 39.588 38.460 0.019 0.000 1.341 129 Y HN 0.416 nan 8.280 nan 0.000 0.456 130 P HA 0.702 nan 4.420 nan 0.000 0.281 130 P C -0.724 176.599 177.300 0.039 0.000 1.264 130 P CA -0.061 62.915 63.100 -0.206 0.000 0.824 130 P CB 1.869 33.430 31.700 -0.233 0.000 1.092 131 T N -4.104 110.424 114.554 -0.043 0.000 2.665 131 T HA 0.701 5.051 4.350 -0.000 0.000 0.303 131 T C 0.470 175.152 174.700 -0.031 0.000 1.334 131 T CA -0.349 61.761 62.100 0.017 0.000 1.011 131 T CB 0.630 69.540 68.868 0.070 0.000 1.573 131 T HN 0.261 nan 8.240 nan 0.000 0.492 132 K N -0.685 119.708 120.400 -0.011 0.000 2.218 132 K HA 0.719 5.039 4.320 -0.000 0.000 0.214 132 K C 2.151 178.733 176.600 -0.030 0.000 1.033 132 K CA 2.308 58.581 56.287 -0.022 0.000 0.949 132 K CB -1.708 nan 32.500 nan 0.000 0.993 132 K HN 2.172 nan 8.250 nan 0.000 0.464 133 T N -1.910 112.634 114.554 -0.017 0.000 12.892 133 T HA -0.255 4.095 4.350 -0.000 0.000 0.418 133 T C 2.012 176.700 174.700 -0.020 0.000 1.450 133 T CA 4.097 66.185 62.100 -0.019 0.000 2.382 133 T CB -2.201 nan 68.868 nan 0.000 2.816 133 T HN 1.611 nan 8.240 nan 0.000 0.702 134 Q N 1.640 121.424 119.800 -0.026 0.000 2.930 134 Q HA 0.728 5.068 4.340 -0.000 0.000 0.329 134 Q C 0.935 176.926 176.000 -0.015 0.000 1.142 134 Q CA 1.830 57.620 55.803 -0.022 0.000 0.462 134 Q CB -1.439 nan 28.738 nan 0.000 5.313 134 Q HN 1.341 nan 8.270 nan 0.000 0.331 135 P HA 0.610 nan 4.420 nan 0.000 0.209 135 P C 0.511 177.807 177.300 -0.006 0.000 1.203 135 P CA 4.073 67.168 63.100 -0.009 0.000 0.916 135 P CB -0.516 nan 31.700 nan 0.000 0.763 136 L N -6.231 114.989 121.223 -0.006 0.000 3.167 136 L HA 0.652 4.992 4.340 -0.000 0.000 0.292 136 L C 0.171 177.042 176.870 0.002 0.000 0.899 136 L CA 0.370 55.209 54.840 -0.001 0.000 1.068 136 L CB -0.405 nan 42.059 nan 0.000 1.653 136 L HN 1.503 nan 8.230 nan 0.000 0.373 137 E N -1.001 119.205 120.200 0.009 0.000 7.230 137 E HA 0.590 4.940 4.350 -0.000 0.000 0.212 137 E C 0.643 177.254 176.600 0.018 0.000 0.998 137 E CA 2.784 59.192 56.400 0.014 0.000 1.594 137 E CB -2.553 nan 29.700 nan 0.000 0.917 137 E HN 3.880 nan 8.360 nan 0.000 0.275 138 H N -2.340 116.747 119.070 0.029 0.000 4.667 138 H HA 0.569 5.125 4.556 -0.000 0.000 0.072 138 H C 0.867 176.223 175.328 0.048 0.000 0.625 138 H CA 3.134 59.208 56.048 0.042 0.000 0.908 138 H CB -2.161 nan 29.762 nan 0.000 0.408 138 H HN 3.496 nan 8.280 nan 0.000 0.813 139 H N -0.001 119.077 119.070 0.014 0.000 3.035 139 H HA 0.571 5.127 4.556 -0.000 0.000 0.333 139 H C 0.100 175.388 175.328 -0.067 0.000 1.354 139 H CA 1.089 57.125 56.048 -0.020 0.000 1.939 139 H CB -1.358 nan 29.762 nan 0.000 2.249 139 H HN 1.937 nan 8.280 nan 0.000 0.494 140 N N 1.088 119.723 118.700 -0.109 0.000 2.113 140 N HA 0.239 4.979 4.740 -0.000 0.000 0.223 140 N C -0.184 175.200 175.510 -0.210 0.000 1.310 140 N CA 0.449 53.417 53.050 -0.136 0.000 0.896 140 N CB 1.062 39.495 38.487 -0.090 0.000 1.097 140 N HN 0.663 nan 8.380 nan 0.000 0.507 141 L N 1.451 122.529 121.223 -0.243 0.000 2.376 141 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 141 L C -1.437 175.174 176.870 -0.431 0.000 0.987 141 L CA -0.946 53.712 54.840 -0.303 0.000 0.828 141 L CB 2.380 44.320 42.059 -0.198 0.000 1.249 141 L HN -0.052 nan 8.230 nan 0.000 0.409 142 L N 4.933 125.793 121.223 -0.604 0.000 2.280 142 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 142 L C -0.409 176.170 176.870 -0.486 0.000 1.023 142 L CA -0.276 54.112 54.840 -0.753 0.000 0.819 142 L CB 1.748 43.095 42.059 -1.187 0.000 1.212 142 L HN 0.181 nan 8.230 nan 0.000 0.420 143 V N 4.033 123.685 119.914 -0.438 0.000 2.394 143 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 143 V C -0.114 175.857 176.094 -0.205 0.000 1.031 143 V CA -0.657 61.413 62.300 -0.382 0.000 0.881 143 V CB 1.486 32.767 31.823 -0.902 0.000 0.982 143 V HN 0.870 nan 8.190 nan 0.000 0.451 144 c N 5.112 123.745 118.600 0.055 0.000 2.239 144 c HA 0.572 5.142 4.570 -0.000 0.000 0.323 144 c C 0.762 174.804 174.090 -0.079 0.000 1.205 144 c CA -0.337 55.946 56.329 -0.077 0.000 1.584 144 c CB -0.093 42.239 42.510 -0.297 0.000 2.201 144 c HN 0.929 nan 8.230 nan 0.000 0.475 145 S N 4.797 120.469 115.700 -0.046 0.000 2.430 145 S HA 0.616 5.086 4.470 -0.000 0.000 0.289 145 S C -0.593 174.038 174.600 0.052 0.000 1.143 145 S CA -0.377 57.854 58.200 0.052 0.000 1.067 145 S CB 0.384 63.692 63.200 0.180 0.000 0.964 145 S HN 0.689 nan 8.310 nan 0.000 0.485 146 V N 5.953 125.910 119.914 0.071 0.000 2.350 146 V HA 0.595 4.715 4.120 -0.000 0.000 0.285 146 V C 0.072 176.339 176.094 0.288 0.000 1.014 146 V CA -0.550 61.800 62.300 0.082 0.000 0.831 146 V CB 0.975 32.756 31.823 -0.069 0.000 1.000 146 V HN 0.967 nan 8.190 nan 0.000 0.433 147 S N 1.931 117.795 115.700 0.273 0.000 2.704 147 S HA 0.700 5.170 4.470 -0.000 0.000 0.296 147 S C -0.280 174.484 174.600 0.273 0.000 1.138 147 S CA -0.475 57.892 58.200 0.279 0.000 0.875 147 S CB 1.745 65.032 63.200 0.146 0.000 1.151 147 S HN 0.821 nan 8.310 nan 0.000 0.500 148 D N -0.279 120.194 120.400 0.123 0.000 2.697 148 D HA -0.152 4.488 4.640 -0.000 0.000 0.238 148 D C -0.491 175.917 176.300 0.179 0.000 1.152 148 D CA 1.366 55.420 54.000 0.089 0.000 0.666 148 D CB -1.802 39.051 40.800 0.088 0.000 1.037 148 D HN 0.655 nan 8.370 nan 0.000 0.423 149 F N -1.221 118.798 119.950 0.116 0.000 2.611 149 F HA 0.819 5.346 4.527 -0.000 0.000 0.324 149 F C -1.059 174.954 175.800 0.355 0.000 1.061 149 F CA -1.396 56.660 58.000 0.093 0.000 0.954 149 F CB 1.378 40.252 39.000 -0.209 0.000 1.301 149 F HN -0.065 nan 8.300 nan 0.000 0.482 150 Y N 1.705 122.313 120.300 0.514 0.000 2.465 150 Y HA 0.472 5.022 4.550 -0.000 0.000 0.323 150 Y C -2.994 173.251 175.900 0.575 0.000 1.191 150 Y CA -2.008 56.421 58.100 0.547 0.000 1.082 150 Y CB 2.284 40.962 38.460 0.363 0.000 1.334 150 Y HN 0.536 nan 8.280 nan 0.000 0.449 151 P HA 0.196 nan 4.420 nan 0.000 0.297 151 P C 0.362 177.544 177.300 -0.197 0.000 1.303 151 P CA 0.512 63.130 63.100 -0.802 0.000 0.753 151 P CB 0.953 32.284 31.700 -0.614 0.000 1.281 152 G N -0.235 108.229 108.800 -0.559 0.000 2.484 152 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 152 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 152 G C 0.673 175.382 174.900 -0.318 0.000 1.130 152 G CA -0.022 44.521 45.100 -0.929 0.000 0.784 152 G HN 0.677 nan 8.290 nan 0.000 0.543 153 N N 0.428 119.003 118.700 -0.209 0.000 2.452 153 N HA 0.313 5.053 4.740 -0.000 0.000 0.266 153 N C -0.880 174.578 175.510 -0.086 0.000 1.175 153 N CA 0.052 53.019 53.050 -0.139 0.000 0.945 153 N CB 2.112 40.517 38.487 -0.136 0.000 1.063 153 N HN 0.248 nan 8.380 nan 0.000 0.472 154 I N -0.277 120.246 120.570 -0.079 0.000 3.004 154 I HA 0.253 4.423 4.170 -0.000 0.000 0.305 154 I C -1.499 174.553 176.117 -0.109 0.000 1.312 154 I CA -0.688 60.555 61.300 -0.094 0.000 0.992 154 I CB 2.416 40.258 38.000 -0.263 0.000 1.282 154 I HN 0.362 nan 8.210 nan 0.000 0.449 155 E N 4.426 124.560 120.200 -0.110 0.000 2.210 155 E HA 0.535 4.885 4.350 -0.000 0.000 0.266 155 E C -1.514 175.015 176.600 -0.118 0.000 0.883 155 E CA -0.534 55.811 56.400 -0.091 0.000 0.761 155 E CB 2.674 32.341 29.700 -0.056 0.000 1.156 155 E HN 0.277 nan 8.360 nan 0.000 0.412 156 V N 3.823 123.667 119.914 -0.117 0.000 2.447 156 V HA 0.465 4.585 4.120 -0.000 0.000 0.292 156 V C -0.138 175.863 176.094 -0.156 0.000 1.021 156 V CA -0.725 61.476 62.300 -0.164 0.000 0.850 156 V CB 1.518 33.234 31.823 -0.178 0.000 1.005 156 V HN 0.459 nan 8.190 nan 0.000 0.426 157 R N 2.740 123.137 120.500 -0.171 0.000 2.803 157 R HA 0.594 4.934 4.340 -0.000 0.000 0.276 157 R C -1.641 174.517 176.300 -0.237 0.000 0.978 157 R CA -0.589 55.411 56.100 -0.167 0.000 0.939 157 R CB 2.564 32.802 30.300 -0.103 0.000 1.179 157 R HN 0.605 nan 8.270 nan 0.000 0.472 158 W N 1.643 122.797 121.300 -0.244 0.000 2.573 158 W HA 0.472 5.132 4.660 -0.000 0.000 0.326 158 W C -0.838 175.472 176.519 -0.348 0.000 1.049 158 W CA -0.366 56.900 57.345 -0.131 0.000 1.220 158 W CB 1.267 30.680 29.460 -0.079 0.000 1.373 158 W HN 0.342 nan 8.180 nan 0.000 0.507 159 F N 2.131 122.352 119.950 0.451 0.000 2.565 159 F HA 0.489 5.016 4.527 0.000 0.000 0.313 159 F C 0.027 175.977 175.800 0.249 0.000 1.091 159 F CA -1.250 56.907 58.000 0.262 0.000 0.915 159 F CB 2.053 41.142 39.000 0.148 0.000 1.208 159 F HN 0.074 nan 8.300 nan 0.000 0.453 160 R N 2.797 123.464 120.500 0.278 0.000 2.320 160 R HA 0.301 4.641 4.340 -0.000 0.000 0.319 160 R C -0.403 175.896 176.300 -0.003 0.000 0.969 160 R CA -0.312 55.780 56.100 -0.014 0.000 0.857 160 R CB 0.233 30.511 30.300 -0.036 0.000 1.160 160 R HN 0.802 nan 8.270 nan 0.000 0.491 161 N N 3.024 121.694 118.700 -0.050 0.000 2.716 161 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 161 N C 0.569 176.097 175.510 0.030 0.000 1.033 161 N CA 1.646 54.681 53.050 -0.024 0.000 0.727 161 N CB -0.848 37.606 38.487 -0.055 0.000 0.950 161 N HN 1.094 nan 8.380 nan 0.000 0.541 162 G N -1.472 107.379 108.800 0.086 0.000 2.213 162 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.236 162 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.236 162 G C -0.079 174.959 174.900 0.229 0.000 0.991 162 G CA 0.485 45.630 45.100 0.075 0.000 0.629 162 G HN 0.464 nan 8.290 nan 0.000 0.517 163 K N 1.083 121.645 120.400 0.270 0.000 2.265 163 K HA 0.432 4.752 4.320 -0.000 0.000 0.267 163 K C -0.081 176.676 176.600 0.262 0.000 0.994 163 K CA -0.611 55.830 56.287 0.257 0.000 0.860 163 K CB 1.997 34.567 32.500 0.117 0.000 1.099 163 K HN 0.333 nan 8.250 nan 0.000 0.448 164 E N 3.458 123.741 120.200 0.139 0.000 2.415 164 E HA -0.072 4.277 4.350 -0.000 0.000 0.260 164 E C -0.552 175.930 176.600 -0.197 0.000 1.016 164 E CA -0.028 56.111 56.400 -0.435 0.000 0.924 164 E CB 0.564 29.982 29.700 -0.469 0.000 0.961 164 E HN 0.283 nan 8.360 nan 0.000 0.459 165 E N 4.835 124.931 120.200 -0.172 0.000 2.166 165 E HA 0.015 4.365 4.350 -0.000 0.000 0.279 165 E C 0.173 176.732 176.600 -0.069 0.000 1.095 165 E CA -0.091 56.274 56.400 -0.059 0.000 0.888 165 E CB 1.169 30.868 29.700 -0.002 0.000 1.041 165 E HN 0.450 nan 8.360 nan 0.000 0.414 166 K N 0.943 121.311 120.400 -0.054 0.000 2.242 166 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 166 K C 1.075 177.656 176.600 -0.031 0.000 1.050 166 K CA 0.623 56.883 56.287 -0.044 0.000 0.981 166 K CB 0.251 32.730 32.500 -0.036 0.000 0.795 166 K HN 0.527 nan 8.250 nan 0.000 0.477 167 T N -3.109 111.426 114.554 -0.032 0.000 2.945 167 T HA 0.560 4.910 4.350 -0.000 0.000 0.286 167 T C 0.926 175.597 174.700 -0.048 0.000 1.025 167 T CA -0.094 61.986 62.100 -0.033 0.000 1.039 167 T CB 2.004 70.856 68.868 -0.027 0.000 1.068 167 T HN 0.321 nan 8.240 nan 0.000 0.497 168 G N 0.681 109.450 108.800 -0.053 0.000 2.157 168 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 168 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 168 G C 0.012 174.854 174.900 -0.096 0.000 0.979 168 G CA -0.194 44.859 45.100 -0.080 0.000 0.650 168 G HN 0.764 nan 8.290 nan 0.000 0.529 169 I N 1.140 121.675 120.570 -0.059 0.000 2.365 169 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 169 I C 0.497 176.599 176.117 -0.025 0.000 1.004 169 I CA -0.645 60.636 61.300 -0.033 0.000 1.311 169 I CB 1.353 39.364 38.000 0.018 0.000 1.401 169 I HN -0.092 nan 8.210 nan 0.000 0.491 170 V N 5.001 124.902 119.914 -0.022 0.000 2.638 170 V HA 0.536 4.656 4.120 -0.000 0.000 0.306 170 V C -0.105 175.993 176.094 0.006 0.000 1.052 170 V CA -0.533 61.758 62.300 -0.016 0.000 0.885 170 V CB 2.004 33.805 31.823 -0.035 0.000 0.999 170 V HN 0.862 nan 8.190 nan 0.000 0.424 171 S N 1.869 117.575 115.700 0.011 0.000 2.570 171 S HA 0.497 4.967 4.470 -0.000 0.000 0.286 171 S C 0.828 175.441 174.600 0.022 0.000 1.099 171 S CA 0.236 58.450 58.200 0.023 0.000 0.913 171 S CB 2.237 65.454 63.200 0.027 0.000 1.085 171 S HN 1.009 nan 8.310 nan 0.000 0.480 172 T N 0.498 115.071 114.554 0.033 0.000 3.100 172 T HA 0.511 4.861 4.350 -0.000 0.000 0.253 172 T C 1.274 175.998 174.700 0.039 0.000 1.118 172 T CA 0.577 62.698 62.100 0.035 0.000 1.058 172 T CB -0.930 67.965 68.868 0.044 0.000 0.953 172 T HN 1.915 nan 8.240 nan 0.000 0.515 173 G N 1.169 109.994 108.800 0.042 0.000 2.757 173 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.638 173 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.638 173 G C -0.792 174.147 174.900 0.066 0.000 1.344 173 G CA -0.512 44.613 45.100 0.042 0.000 0.855 173 G HN 0.703 nan 8.290 nan 0.000 0.537 174 L N 0.577 121.835 121.223 0.060 0.000 2.363 174 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 174 L C 0.585 177.538 176.870 0.139 0.000 1.106 174 L CA -0.271 54.618 54.840 0.082 0.000 0.859 174 L CB 0.656 42.707 42.059 -0.013 0.000 1.223 174 L HN 0.610 nan 8.230 nan 0.000 0.446 175 V N 6.304 126.312 119.914 0.157 0.000 2.389 175 V HA 0.317 4.437 4.120 -0.000 0.000 0.264 175 V C 0.621 176.802 176.094 0.144 0.000 1.049 175 V CA -0.540 61.832 62.300 0.120 0.000 0.932 175 V CB 0.736 32.599 31.823 0.066 0.000 1.011 175 V HN 0.709 nan 8.190 nan 0.000 0.475 176 R N 4.342 124.888 120.500 0.076 0.000 2.340 176 R HA 0.221 4.561 4.340 -0.000 0.000 0.300 176 R C 0.604 176.765 176.300 -0.231 0.000 1.069 176 R CA -0.408 55.566 56.100 -0.210 0.000 0.984 176 R CB 0.537 30.726 30.300 -0.185 0.000 1.003 176 R HN 0.678 nan 8.270 nan 0.000 0.459 177 N N 2.651 121.157 118.700 -0.324 0.000 2.422 177 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 177 N C 0.966 176.365 175.510 -0.185 0.000 1.080 177 N CA 0.946 53.875 53.050 -0.202 0.000 0.893 177 N CB 0.730 39.117 38.487 -0.167 0.000 0.973 177 N HN 0.919 nan 8.380 nan 0.000 0.456 178 G N 1.595 110.241 108.800 -0.258 0.000 2.199 178 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 178 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 178 G C 0.133 174.940 174.900 -0.155 0.000 0.982 178 G CA 0.569 45.543 45.100 -0.209 0.000 0.632 178 G HN 0.527 nan 8.290 nan 0.000 0.529 179 D N -1.662 118.666 120.400 -0.119 0.000 2.593 179 D HA 0.307 4.947 4.640 -0.000 0.000 0.241 179 D C 0.648 177.042 176.300 0.158 0.000 1.257 179 D CA -0.818 53.203 54.000 0.034 0.000 0.828 179 D CB -0.740 40.065 40.800 0.008 0.000 1.049 179 D HN 0.697 nan 8.370 nan 0.000 0.490 180 W N 0.391 121.548 121.300 -0.238 0.000 3.653 180 W HA -0.211 4.449 4.660 -0.000 0.000 0.339 180 W C -0.125 176.280 176.519 -0.190 0.000 1.296 180 W CA 0.756 57.938 57.345 -0.273 0.000 0.693 180 W CB -2.619 26.624 29.460 -0.361 0.000 2.388 180 W HN 0.316 nan 8.180 nan 0.000 1.300 181 T N -3.025 111.438 114.554 -0.151 0.000 2.883 181 T HA 0.841 5.191 4.350 -0.000 0.000 0.301 181 T C -0.674 173.745 174.700 -0.467 0.000 1.158 181 T CA -0.903 61.120 62.100 -0.128 0.000 1.007 181 T CB 2.393 71.227 68.868 -0.055 0.000 1.186 181 T HN -0.030 nan 8.240 nan 0.000 0.499 182 F N 0.621 120.281 119.950 -0.483 0.000 2.611 182 F HA 0.747 5.274 4.527 -0.000 0.000 0.324 182 F C 0.121 175.442 175.800 -0.798 0.000 1.061 182 F CA -0.796 56.773 58.000 -0.717 0.000 0.954 182 F CB 2.429 40.759 39.000 -1.116 0.000 1.301 182 F HN 0.929 nan 8.300 nan 0.000 0.482 183 Q N -0.265 119.433 119.800 -0.170 0.000 2.534 183 Q HA 0.779 5.119 4.340 -0.000 0.000 0.290 183 Q C -1.605 174.517 176.000 0.204 0.000 0.991 183 Q CA -0.969 54.878 55.803 0.073 0.000 0.783 183 Q CB 2.767 31.542 28.738 0.061 0.000 1.470 183 Q HN 0.657 nan 8.270 nan 0.000 0.406 184 T N 0.238 114.947 114.554 0.258 0.000 2.827 184 T HA 0.498 4.848 4.350 -0.000 0.000 0.328 184 T C -2.026 172.751 174.700 0.128 0.000 1.598 184 T CA -0.601 61.610 62.100 0.184 0.000 1.043 184 T CB 1.325 70.319 68.868 0.211 0.000 1.447 184 T HN 0.567 nan 8.240 nan 0.000 0.491 185 L N 2.844 124.117 121.223 0.084 0.000 2.362 185 L HA 0.817 5.157 4.340 -0.000 0.000 0.275 185 L C -0.911 175.985 176.870 0.045 0.000 0.998 185 L CA -1.143 53.729 54.840 0.054 0.000 0.820 185 L CB 2.228 44.317 42.059 0.049 0.000 1.270 185 L HN 0.396 nan 8.230 nan 0.000 0.415 186 V N 4.155 124.099 119.914 0.049 0.000 2.409 186 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 186 V C -0.088 176.141 176.094 0.225 0.000 1.017 186 V CA -0.310 62.051 62.300 0.101 0.000 0.841 186 V CB 1.750 33.611 31.823 0.062 0.000 1.003 186 V HN 0.718 nan 8.190 nan 0.000 0.426 187 M N 5.589 125.262 119.600 0.121 0.000 2.436 187 M HA 0.637 5.117 4.480 -0.000 0.000 0.331 187 M C -1.069 175.135 176.300 -0.160 0.000 1.135 187 M CA -0.810 54.493 55.300 0.005 0.000 0.987 187 M CB 2.227 34.776 32.600 -0.086 0.000 1.687 187 M HN 0.444 nan 8.290 nan 0.000 0.445 188 L N 2.375 123.289 121.223 -0.515 0.000 2.333 188 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 188 L C -0.455 176.103 176.870 -0.521 0.000 1.004 188 L CA -0.107 54.325 54.840 -0.679 0.000 0.820 188 L CB 1.540 42.789 42.059 -1.350 0.000 1.247 188 L HN 0.749 nan 8.230 nan 0.000 0.416 189 E N 3.851 123.850 120.200 -0.334 0.000 2.152 189 E HA 0.521 4.870 4.350 -0.000 0.000 0.285 189 E C -1.289 175.166 176.600 -0.243 0.000 1.043 189 E CA -0.132 56.116 56.400 -0.254 0.000 0.839 189 E CB 0.597 30.201 29.700 -0.160 0.000 1.069 189 E HN 0.778 nan 8.360 nan 0.000 0.399 190 T N 2.180 116.580 114.554 -0.256 0.000 2.821 190 T HA 0.256 4.606 4.350 -0.000 0.000 0.306 190 T C -0.991 173.641 174.700 -0.113 0.000 1.313 190 T CA -0.713 61.280 62.100 -0.179 0.000 1.012 190 T CB 1.594 70.318 68.868 -0.241 0.000 1.298 190 T HN 0.216 nan 8.240 nan 0.000 0.502 191 V N 2.728 122.631 119.914 -0.019 0.000 2.239 191 V HA 0.324 4.444 4.120 -0.000 0.000 0.267 191 V C -2.442 173.712 176.094 0.100 0.000 1.056 191 V CA -1.709 60.603 62.300 0.021 0.000 0.830 191 V CB 0.254 32.091 31.823 0.024 0.000 1.090 191 V HN 0.657 nan 8.190 nan 0.000 0.459 192 P HA 0.147 nan 4.420 nan 0.000 0.267 192 P C -0.419 177.003 177.300 0.203 0.000 1.205 192 P CA 0.156 63.431 63.100 0.291 0.000 0.765 192 P CB 0.382 32.305 31.700 0.371 0.000 0.828 193 Q N 1.804 121.717 119.800 0.187 0.000 2.381 193 Q HA 0.201 4.541 4.340 -0.000 0.000 0.263 193 Q C -0.083 175.965 176.000 0.080 0.000 1.030 193 Q CA -0.387 55.477 55.803 0.102 0.000 0.772 193 Q CB 1.428 30.206 28.738 0.067 0.000 1.232 193 Q HN 0.565 nan 8.270 nan 0.000 0.476 194 S N 0.566 116.302 115.700 0.060 0.000 2.810 194 S HA 0.133 4.603 4.470 -0.000 0.000 0.329 194 S C 1.156 175.760 174.600 0.007 0.000 1.231 194 S CA 0.873 59.088 58.200 0.024 0.000 1.042 194 S CB 0.232 63.438 63.200 0.009 0.000 0.756 194 S HN 0.994 nan 8.310 nan 0.000 0.504 195 G N 2.302 111.096 108.800 -0.011 0.000 2.278 195 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.210 195 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.210 195 G C -0.266 174.614 174.900 -0.034 0.000 1.000 195 G CA -0.091 44.996 45.100 -0.022 0.000 0.635 195 G HN 0.790 nan 8.290 nan 0.000 0.495 196 E N 0.417 120.597 120.200 -0.034 0.000 2.313 196 E HA 0.504 4.854 4.350 -0.000 0.000 0.276 196 E C -0.476 176.060 176.600 -0.107 0.000 1.031 196 E CA -0.361 55.973 56.400 -0.111 0.000 0.857 196 E CB 2.311 31.911 29.700 -0.167 0.000 1.040 196 E HN 0.102 nan 8.360 nan 0.000 0.408 197 V N 4.322 124.150 119.914 -0.144 0.000 2.409 197 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 197 V C -1.027 175.057 176.094 -0.017 0.000 1.020 197 V CA -0.702 61.590 62.300 -0.013 0.000 0.848 197 V CB 0.469 32.298 31.823 0.012 0.000 0.990 197 V HN 0.556 nan 8.190 nan 0.000 0.430 198 Y N 2.078 122.575 120.300 0.329 0.000 2.342 198 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 198 Y C 0.728 176.912 175.900 0.474 0.000 1.067 198 Y CA -0.440 57.919 58.100 0.432 0.000 1.128 198 Y CB 2.101 40.847 38.460 0.476 0.000 1.200 198 Y HN 0.526 nan 8.280 nan 0.000 0.464 199 T N 2.375 117.309 114.554 0.633 0.000 2.848 199 T HA 0.255 4.605 4.350 -0.000 0.000 0.285 199 T C -1.255 173.566 174.700 0.202 0.000 0.995 199 T CA -0.584 61.742 62.100 0.377 0.000 0.970 199 T CB 0.942 69.939 68.868 0.216 0.000 0.976 199 T HN 0.759 nan 8.240 nan 0.000 0.441 200 c N 4.341 122.821 118.600 -0.201 0.000 2.307 200 c HA 0.638 5.208 4.570 -0.000 0.000 0.340 200 c C 0.062 173.998 174.090 -0.256 0.000 1.275 200 c CA -0.315 55.620 56.329 -0.657 0.000 1.811 200 c CB -0.353 41.596 42.510 -0.935 0.000 2.372 200 c HN 0.973 nan 8.230 nan 0.000 0.531 201 Q N 4.588 124.296 119.800 -0.153 0.000 2.331 201 Q HA 0.693 5.033 4.340 -0.000 0.000 0.267 201 Q C -1.594 174.345 176.000 -0.103 0.000 1.006 201 Q CA -0.462 55.310 55.803 -0.051 0.000 0.818 201 Q CB 1.620 30.425 28.738 0.113 0.000 1.276 201 Q HN 0.695 nan 8.270 nan 0.000 0.450 202 V N 4.000 123.848 119.914 -0.109 0.000 2.448 202 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 202 V C -0.800 175.247 176.094 -0.079 0.000 1.025 202 V CA -0.670 61.553 62.300 -0.129 0.000 0.859 202 V CB 1.707 33.424 31.823 -0.176 0.000 0.988 202 V HN 0.842 nan 8.190 nan 0.000 0.431 203 E N 3.840 124.001 120.200 -0.066 0.000 2.171 203 E HA 0.615 4.965 4.350 -0.000 0.000 0.271 203 E C -0.954 175.649 176.600 0.005 0.000 0.916 203 E CA -0.584 55.800 56.400 -0.028 0.000 0.774 203 E CB 1.960 31.644 29.700 -0.026 0.000 1.128 203 E HN 0.733 nan 8.360 nan 0.000 0.403 204 H N 2.828 121.834 119.070 -0.106 0.000 3.085 204 H HA 0.141 4.697 4.556 -0.000 0.000 0.356 204 H C -2.392 172.907 175.328 -0.050 0.000 1.178 204 H CA -1.857 54.126 56.048 -0.110 0.000 1.214 204 H CB 2.211 31.874 29.762 -0.165 0.000 1.881 204 H HN 0.234 nan 8.280 nan 0.000 0.538 205 P HA -0.177 nan 4.420 nan 0.000 0.218 205 P C 1.283 178.545 177.300 -0.064 0.000 1.146 205 P CA 2.009 64.959 63.100 -0.249 0.000 0.813 205 P CB 0.168 31.682 31.700 -0.310 0.000 0.778 206 S N -2.013 113.741 115.700 0.091 0.000 2.561 206 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 206 S C 0.565 175.257 174.600 0.154 0.000 0.977 206 S CA 0.168 58.497 58.200 0.214 0.000 0.926 206 S CB -0.939 62.490 63.200 0.383 0.000 0.769 206 S HN 0.020 nan 8.310 nan 0.000 0.533 207 L N 1.697 122.996 121.223 0.126 0.000 2.329 207 L HA 0.443 4.783 4.340 -0.000 0.000 0.279 207 L C 1.579 178.471 176.870 0.037 0.000 1.014 207 L CA -0.387 54.496 54.840 0.072 0.000 0.814 207 L CB 1.888 43.984 42.059 0.062 0.000 1.257 207 L HN 0.207 nan 8.230 nan 0.000 0.424 208 T N -2.948 111.623 114.554 0.027 0.000 2.942 208 T HA 0.064 4.414 4.350 -0.000 0.000 0.265 208 T C 0.395 175.100 174.700 0.007 0.000 1.062 208 T CA 0.511 62.621 62.100 0.015 0.000 1.139 208 T CB 0.079 68.955 68.868 0.014 0.000 0.883 208 T HN 0.482 nan 8.240 nan 0.000 0.468 209 D N 1.689 122.093 120.400 0.006 0.000 2.575 209 D HA 0.475 5.115 4.640 -0.000 0.000 0.236 209 D C -2.868 173.428 176.300 -0.006 0.000 1.075 209 D CA -1.892 52.106 54.000 -0.003 0.000 0.860 209 D CB 1.812 42.608 40.800 -0.006 0.000 1.475 209 D HN 0.059 nan 8.370 nan 0.000 0.474 210 P HA 0.035 nan 4.420 nan 0.000 0.266 210 P C -0.505 176.778 177.300 -0.027 0.000 1.193 210 P CA -0.128 62.959 63.100 -0.022 0.000 0.770 210 P CB 0.648 32.333 31.700 -0.026 0.000 0.836 211 V N 2.779 122.670 119.914 -0.037 0.000 2.427 211 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 211 V C 0.451 176.514 176.094 -0.052 0.000 1.034 211 V CA -0.172 62.103 62.300 -0.040 0.000 0.893 211 V CB 1.479 33.274 31.823 -0.046 0.000 0.982 211 V HN 0.740 nan 8.190 nan 0.000 0.452 212 T N 1.844 116.374 114.554 -0.041 0.000 2.893 212 T HA 0.836 5.186 4.350 -0.000 0.000 0.291 212 T C -1.021 173.668 174.700 -0.018 0.000 1.028 212 T CA -0.744 61.332 62.100 -0.040 0.000 0.995 212 T CB 1.884 70.730 68.868 -0.037 0.000 1.051 212 T HN 0.330 nan 8.240 nan 0.000 0.470 213 V N 2.304 122.211 119.914 -0.012 0.000 2.612 213 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 213 V C -0.368 175.792 176.094 0.108 0.000 1.059 213 V CA -0.856 61.467 62.300 0.038 0.000 0.886 213 V CB 1.728 33.564 31.823 0.022 0.000 1.007 213 V HN 1.008 nan 8.190 nan 0.000 0.426 214 E N 2.529 122.820 120.200 0.153 0.000 2.250 214 E HA 0.583 4.933 4.350 -0.000 0.000 0.265 214 E C -1.199 175.616 176.600 0.357 0.000 1.033 214 E CA -0.545 55.997 56.400 0.237 0.000 0.888 214 E CB 2.727 32.517 29.700 0.150 0.000 1.151 214 E HN 0.631 nan 8.360 nan 0.000 0.412 215 W N 0.000 121.434 121.300 0.223 0.000 2.388 215 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 215 W CA 0.000 57.476 57.345 0.219 0.000 1.226 215 W CB 0.000 29.607 29.460 0.246 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535