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 1wra_1_A DATA FIRST_RESID 30 DATA SEQUENCE GNKIHFINVQ EGGSDAIILE SNGHFAMVDT GEDYDFPDGS DSRYPWREGI DATA SEQUENCE ETSYKHVLTD RVFRRLKELS VQKLDFILVT HTHSDHIGNV DELLSTYPVD DATA SEQUENCE RVYLKKYSDS RITNSERLWD NLYGYDKVLQ TATETGVSVI QNITQGDAHF DATA SEQUENCE QFGDMDIQLY NYENETDSSG ELKKIWDDNS NSLISVVKVN GKKIYLGGDL DATA SEQUENCE DNVHGAEDKY GPLIGKVDLM KFNHHHDTNK SNTKDFIKNL SPSLIVQTSD DATA SEQUENCE SLPWKNGVDS EYVNWLKERG IERINAASKD YDATVFDIRK DGFVNISTSY DATA SEQUENCE KPIPS 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 30 G C 0.000 174.899 174.900 -0.002 0.000 0.946 30 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 31 N N 1.215 119.925 118.700 0.018 0.000 2.399 31 N HA 0.474 5.214 4.740 0.000 0.000 0.284 31 N C -0.948 174.615 175.510 0.089 0.000 1.025 31 N CA -0.367 52.704 53.050 0.034 0.000 0.885 31 N CB 2.645 41.142 38.487 0.016 0.000 1.339 31 N HN 0.460 nan 8.380 nan 0.000 0.487 32 K N 1.319 121.797 120.400 0.130 0.000 2.477 32 K HA 0.560 4.880 4.320 0.000 0.000 0.255 32 K C -1.054 175.660 176.600 0.191 0.000 0.952 32 K CA -0.645 55.735 56.287 0.154 0.000 0.826 32 K CB 2.928 35.510 32.500 0.136 0.000 1.331 32 K HN 0.415 nan 8.250 nan 0.000 0.437 33 I N 1.880 122.545 120.570 0.159 0.000 2.447 33 I HA 0.285 4.456 4.170 0.000 0.000 0.287 33 I C -1.067 175.059 176.117 0.015 0.000 1.023 33 I CA -0.500 60.858 61.300 0.096 0.000 1.083 33 I CB 0.831 38.847 38.000 0.027 0.000 1.245 33 I HN 0.637 nan 8.210 nan 0.000 0.434 34 H N 7.746 126.752 119.070 -0.106 0.000 2.581 34 H HA 0.271 4.827 4.556 0.000 0.000 0.308 34 H C -1.270 173.975 175.328 -0.140 0.000 1.040 34 H CA -0.465 55.527 56.048 -0.093 0.000 1.231 34 H CB 0.851 30.540 29.762 -0.122 0.000 1.396 34 H HN 0.427 nan 8.280 nan 0.000 0.467 35 F N 3.601 123.622 119.950 0.117 0.000 2.390 35 F HA 0.117 4.644 4.527 0.000 0.000 0.361 35 F C 0.816 176.648 175.800 0.054 0.000 1.124 35 F CA -0.681 57.375 58.000 0.093 0.000 1.149 35 F CB 0.495 39.564 39.000 0.115 0.000 1.160 35 F HN 0.371 nan 8.300 nan 0.000 0.501 36 I N 4.061 124.729 120.570 0.163 0.000 2.683 36 I HA -0.099 4.071 4.170 0.000 0.000 0.286 36 I C 0.344 176.531 176.117 0.117 0.000 1.175 36 I CA 0.176 61.533 61.300 0.094 0.000 1.429 36 I CB -0.188 37.827 38.000 0.024 0.000 1.371 36 I HN 0.503 nan 8.210 nan 0.000 0.569 37 N N 5.451 124.209 118.700 0.096 0.000 2.514 37 N HA 0.196 4.936 4.740 0.000 0.000 0.277 37 N C -0.130 175.416 175.510 0.061 0.000 1.126 37 N CA -0.353 52.749 53.050 0.088 0.000 0.978 37 N CB 1.736 40.277 38.487 0.090 0.000 1.106 37 N HN 0.428 nan 8.380 nan 0.000 0.461 38 V N 0.656 120.600 119.914 0.050 0.000 3.003 38 V HA 0.117 4.237 4.120 0.000 0.000 0.305 38 V C 1.176 177.292 176.094 0.038 0.000 1.078 38 V CA -0.162 62.154 62.300 0.026 0.000 1.083 38 V CB 0.809 32.630 31.823 -0.004 0.000 1.039 38 V HN 0.603 nan 8.190 nan 0.000 0.481 39 Q N 1.394 121.219 119.800 0.041 0.000 2.033 39 Q HA 0.243 4.584 4.340 0.000 0.000 0.196 39 Q C 0.304 176.336 176.000 0.053 0.000 0.970 39 Q CA 1.292 57.126 55.803 0.052 0.000 0.828 39 Q CB 0.225 29.002 28.738 0.063 0.000 0.895 39 Q HN 0.904 nan 8.270 nan 0.000 0.440 40 E N -1.664 118.575 120.200 0.065 0.000 2.392 40 E HA 0.450 4.800 4.350 0.000 0.000 0.279 40 E C -0.713 175.864 176.600 -0.039 0.000 0.964 40 E CA -0.120 56.317 56.400 0.061 0.000 0.777 40 E CB 2.166 31.956 29.700 0.150 0.000 1.249 40 E HN 0.265 nan 8.360 nan 0.000 0.449 41 G N 0.820 109.528 108.800 -0.154 0.000 2.542 41 G HA2 0.051 4.011 3.960 0.000 0.000 0.235 41 G HA3 0.051 4.011 3.960 0.000 0.000 0.235 41 G C -0.192 174.519 174.900 -0.315 0.000 1.286 41 G CA -0.502 44.368 45.100 -0.384 0.000 0.904 41 G HN 0.826 nan 8.290 nan 0.000 0.577 42 G N -1.285 107.207 108.800 -0.513 0.000 2.643 42 G HA2 0.826 4.786 3.960 0.000 0.000 0.305 42 G HA3 0.826 4.786 3.960 0.000 0.000 0.305 42 G C -0.613 173.832 174.900 -0.758 0.000 1.387 42 G CA 1.131 45.809 45.100 -0.704 0.000 0.982 42 G HN 1.904 nan 8.290 nan 0.000 0.501 43 S N 1.016 116.564 115.700 -0.253 0.000 2.556 43 S HA 0.506 4.976 4.470 0.000 0.000 0.280 43 S C -2.298 172.331 174.600 0.049 0.000 1.141 43 S CA -0.722 57.410 58.200 -0.113 0.000 0.883 43 S CB 1.897 64.986 63.200 -0.184 0.000 1.103 43 S HN 0.418 nan 8.310 nan 0.000 0.453 44 D N 1.887 122.227 120.400 -0.100 0.000 2.308 44 D HA 0.748 5.388 4.640 0.000 0.000 0.242 44 D C -0.635 175.670 176.300 0.009 0.000 1.059 44 D CA 0.106 54.140 54.000 0.057 0.000 0.830 44 D CB 1.729 42.657 40.800 0.214 0.000 1.161 44 D HN 0.746 nan 8.370 nan 0.000 0.494 45 A N 2.773 125.617 122.820 0.041 0.000 2.402 45 A HA 0.700 5.021 4.320 0.000 0.000 0.291 45 A C -1.059 176.520 177.584 -0.008 0.000 1.051 45 A CA -0.576 51.456 52.037 -0.008 0.000 0.716 45 A CB 0.656 19.624 19.000 -0.054 0.000 1.223 45 A HN 0.522 nan 8.150 nan 0.000 0.425 46 I N 3.159 123.694 120.570 -0.058 0.000 2.499 46 I HA 0.421 4.591 4.170 0.000 0.000 0.288 46 I C -0.767 175.258 176.117 -0.153 0.000 1.048 46 I CA -0.679 60.542 61.300 -0.132 0.000 1.062 46 I CB 2.059 39.945 38.000 -0.191 0.000 1.238 46 I HN 0.703 nan 8.210 nan 0.000 0.426 47 I N 7.274 127.758 120.570 -0.143 0.000 2.354 47 I HA 0.509 4.679 4.170 0.000 0.000 0.292 47 I C -1.313 174.784 176.117 -0.034 0.000 0.989 47 I CA 0.033 61.247 61.300 -0.143 0.000 1.188 47 I CB 0.958 38.816 38.000 -0.236 0.000 1.342 47 I HN 0.426 nan 8.210 nan 0.000 0.457 48 L N 6.850 128.045 121.223 -0.048 0.000 2.307 48 L HA 0.570 4.910 4.340 0.000 0.000 0.282 48 L C -0.100 176.907 176.870 0.229 0.000 1.051 48 L CA -0.434 54.451 54.840 0.076 0.000 0.804 48 L CB 1.322 43.367 42.059 -0.023 0.000 1.197 48 L HN 0.679 nan 8.230 nan 0.000 0.431 49 E N 2.485 122.833 120.200 0.247 0.000 2.218 49 E HA 0.444 4.794 4.350 0.000 0.000 0.263 49 E C -1.493 175.095 176.600 -0.020 0.000 0.879 49 E CA -0.339 56.093 56.400 0.053 0.000 0.762 49 E CB 1.885 31.685 29.700 0.165 0.000 1.166 49 E HN 0.444 nan 8.360 nan 0.000 0.415 50 S N 4.273 119.826 115.700 -0.245 0.000 2.736 50 S HA 0.357 4.827 4.470 0.000 0.000 0.285 50 S C -0.058 174.348 174.600 -0.324 0.000 1.163 50 S CA -0.044 57.977 58.200 -0.298 0.000 1.025 50 S CB 0.873 63.810 63.200 -0.439 0.000 1.030 50 S HN 0.886 nan 8.310 nan 0.000 0.486 51 N N 3.976 122.563 118.700 -0.188 0.000 3.158 51 N HA -0.184 4.556 4.740 0.000 0.000 0.224 51 N C 0.615 176.068 175.510 -0.096 0.000 0.158 51 N CA 2.786 55.772 53.050 -0.107 0.000 3.883 51 N CB -1.667 36.770 38.487 -0.084 0.000 1.031 51 N HN 1.042 nan 8.380 nan 0.000 0.236 52 G N -0.733 108.011 108.800 -0.093 0.000 4.956 52 G HA2 0.253 4.214 3.960 0.000 0.000 0.263 52 G HA3 0.253 4.214 3.960 0.000 0.000 0.263 52 G C -0.759 173.882 174.900 -0.432 0.000 0.958 52 G CA -0.286 44.676 45.100 -0.231 0.000 0.749 52 G HN 0.553 nan 8.290 nan 0.000 0.356 53 H N -0.183 118.564 119.070 -0.540 0.000 2.483 53 H HA 0.571 5.127 4.556 0.000 0.000 0.338 53 H C -1.019 173.991 175.328 -0.530 0.000 1.152 53 H CA 0.067 55.866 56.048 -0.415 0.000 1.264 53 H CB 1.784 31.244 29.762 -0.504 0.000 1.510 53 H HN 0.044 nan 8.280 nan 0.000 0.530 54 F N 0.101 120.227 119.950 0.295 0.000 2.565 54 F HA 0.579 5.106 4.527 0.000 0.000 0.313 54 F C -0.025 175.793 175.800 0.031 0.000 1.091 54 F CA -0.588 57.523 58.000 0.186 0.000 0.915 54 F CB 2.060 41.035 39.000 -0.041 0.000 1.208 54 F HN 0.605 nan 8.300 nan 0.000 0.453 55 A N 3.013 125.759 122.820 -0.124 0.000 2.594 55 A HA 0.926 5.246 4.320 0.000 0.000 0.291 55 A C -1.493 175.760 177.584 -0.552 0.000 1.105 55 A CA -0.812 50.769 52.037 -0.759 0.000 0.694 55 A CB 1.938 19.679 19.000 -2.100 0.000 1.291 55 A HN 0.723 nan 8.150 nan 0.000 0.410 56 M N 1.090 120.376 119.600 -0.523 0.000 2.395 56 M HA 0.460 4.940 4.480 0.000 0.000 0.307 56 M C -1.366 174.875 176.300 -0.099 0.000 1.091 56 M CA -0.755 54.390 55.300 -0.259 0.000 0.919 56 M CB 2.208 34.687 32.600 -0.202 0.000 1.662 56 M HN 0.349 nan 8.290 nan 0.000 0.440 57 V N 3.443 123.330 119.914 -0.045 0.000 2.328 57 V HA 0.321 4.441 4.120 0.000 0.000 0.278 57 V C -0.346 175.771 176.094 0.038 0.000 1.021 57 V CA -0.383 61.945 62.300 0.046 0.000 0.838 57 V CB 0.808 32.652 31.823 0.035 0.000 0.999 57 V HN 0.924 nan 8.190 nan 0.000 0.447 58 D N 3.142 123.585 120.400 0.071 0.000 10.448 58 D HA -0.177 4.463 4.640 0.000 0.000 0.360 58 D C 0.852 177.154 176.300 0.004 0.000 3.024 58 D CA 1.502 55.549 54.000 0.077 0.000 2.424 58 D CB -0.143 40.761 40.800 0.172 0.000 1.149 58 D HN 0.892 nan 8.370 nan 0.000 1.024 59 T N -2.494 112.053 114.554 -0.012 0.000 3.186 59 T HA 0.518 4.868 4.350 0.000 0.000 0.292 59 T C 0.825 175.481 174.700 -0.074 0.000 0.915 59 T CA 1.066 63.127 62.100 -0.065 0.000 0.902 59 T CB 0.515 69.348 68.868 -0.058 0.000 1.192 59 T HN 1.768 nan 8.240 nan 0.000 0.563 60 G N 1.643 110.397 108.800 -0.076 0.000 2.781 60 G HA2 0.046 4.006 3.960 0.000 0.000 0.683 60 G HA3 0.046 4.006 3.960 0.000 0.000 0.683 60 G C -0.656 174.185 174.900 -0.099 0.000 1.390 60 G CA -0.391 44.647 45.100 -0.104 0.000 0.850 60 G HN 0.672 nan 8.290 nan 0.000 0.557 61 E N 0.458 120.587 120.200 -0.117 0.000 2.392 61 E HA 0.448 4.798 4.350 0.000 0.000 0.264 61 E C 0.498 177.028 176.600 -0.117 0.000 1.024 61 E CA 0.283 56.623 56.400 -0.099 0.000 0.903 61 E CB 0.553 30.193 29.700 -0.100 0.000 0.963 61 E HN 0.695 nan 8.360 nan 0.000 0.432 62 D N 2.689 123.042 120.400 -0.078 0.000 2.350 62 D HA 0.060 4.700 4.640 0.000 0.000 0.238 62 D C 0.310 176.550 176.300 -0.100 0.000 0.989 62 D CA -0.575 53.363 54.000 -0.102 0.000 0.921 62 D CB 0.181 40.997 40.800 0.028 0.000 1.297 62 D HN 0.453 nan 8.370 nan 0.000 0.490 63 Y N 0.080 120.378 120.300 -0.004 0.000 2.165 63 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 63 Y C 1.233 177.219 175.900 0.144 0.000 1.155 63 Y CA 1.289 59.365 58.100 -0.040 0.000 1.164 63 Y CB -0.446 37.888 38.460 -0.210 0.000 0.978 63 Y HN 0.449 nan 8.280 nan 0.000 0.513 64 D N -0.443 120.106 120.400 0.249 0.000 2.357 64 D HA 0.285 4.925 4.640 0.000 0.000 0.242 64 D C -0.729 175.747 176.300 0.295 0.000 1.153 64 D CA 0.097 54.192 54.000 0.158 0.000 0.918 64 D CB 0.351 41.246 40.800 0.158 0.000 1.181 64 D HN 0.007 nan 8.370 nan 0.000 0.435 65 F N -1.188 118.821 119.950 0.098 0.000 2.744 65 F HA 0.474 5.001 4.527 0.000 0.000 0.311 65 F C -2.939 172.703 175.800 -0.263 0.000 1.144 65 F CA -1.829 56.152 58.000 -0.031 0.000 0.938 65 F CB 0.416 39.465 39.000 0.082 0.000 1.292 65 F HN 0.071 nan 8.300 nan 0.000 0.444 66 P HA 0.223 nan 4.420 nan 0.000 0.279 66 P C -0.591 176.837 177.300 0.214 0.000 1.239 66 P CA -0.110 62.766 63.100 -0.374 0.000 0.789 66 P CB 1.540 32.937 31.700 -0.506 0.000 0.933 67 D N 0.620 121.106 120.400 0.143 0.000 2.369 67 D HA 0.128 4.768 4.640 0.000 0.000 0.211 67 D C 1.301 177.761 176.300 0.266 0.000 1.077 67 D CA 0.221 54.381 54.000 0.266 0.000 0.842 67 D CB -0.402 40.447 40.800 0.083 0.000 0.947 67 D HN 0.625 nan 8.370 nan 0.000 0.509 68 G N 0.466 109.414 108.800 0.247 0.000 2.175 68 G HA2 -0.352 3.609 3.960 0.000 0.000 0.244 68 G HA3 -0.352 3.609 3.960 0.000 0.000 0.244 68 G C 1.183 176.170 174.900 0.145 0.000 0.982 68 G CA 0.746 45.980 45.100 0.224 0.000 0.641 68 G HN 0.642 nan 8.290 nan 0.000 0.527 69 S N -0.759 115.010 115.700 0.114 0.000 2.453 69 S HA 0.134 4.604 4.470 0.000 0.000 0.231 69 S C 0.698 175.358 174.600 0.100 0.000 1.005 69 S CA 1.237 59.488 58.200 0.085 0.000 0.949 69 S CB 0.301 63.537 63.200 0.059 0.000 0.774 69 S HN 0.523 nan 8.310 nan 0.000 0.510 70 D N 1.898 122.385 120.400 0.144 0.000 2.427 70 D HA 0.334 4.974 4.640 0.000 0.000 0.226 70 D C 1.051 177.422 176.300 0.117 0.000 1.076 70 D CA -0.052 54.039 54.000 0.151 0.000 0.849 70 D CB 1.708 42.665 40.800 0.261 0.000 1.052 70 D HN 0.198 nan 8.370 nan 0.000 0.515 71 S N 3.847 119.580 115.700 0.056 0.000 2.500 71 S HA -0.169 4.301 4.470 0.000 0.000 0.239 71 S C 1.739 176.317 174.600 -0.036 0.000 0.989 71 S CA 0.430 58.648 58.200 0.031 0.000 0.951 71 S CB -0.128 63.086 63.200 0.023 0.000 0.759 71 S HN 0.548 nan 8.310 nan 0.000 0.523 72 R N -0.083 120.327 120.500 -0.150 0.000 2.152 72 R HA -0.022 4.318 4.340 0.000 0.000 0.232 72 R C -0.314 175.729 176.300 -0.428 0.000 1.117 72 R CA 1.026 56.890 56.100 -0.394 0.000 0.981 72 R CB -0.022 29.836 30.300 -0.736 0.000 0.870 72 R HN 0.581 nan 8.270 nan 0.000 0.451 73 Y N 0.791 121.167 120.300 0.128 0.000 2.658 73 Y HA 0.389 4.939 4.550 0.000 0.000 0.362 73 Y C -2.272 173.688 175.900 0.101 0.000 1.017 73 Y CA -3.429 54.750 58.100 0.132 0.000 1.134 73 Y CB 0.789 39.355 38.460 0.176 0.000 1.144 73 Y HN 0.055 nan 8.280 nan 0.000 0.655 74 P HA -0.075 nan 4.420 nan 0.000 0.274 74 P C 0.263 177.683 177.300 0.201 0.000 1.246 74 P CA -0.323 62.881 63.100 0.174 0.000 0.795 74 P CB 1.372 33.137 31.700 0.109 0.000 1.006 75 W N 3.622 124.976 121.300 0.090 0.000 2.223 75 W HA 0.081 4.741 4.660 0.000 0.000 0.334 75 W C -0.603 175.967 176.519 0.084 0.000 1.334 75 W CA 0.334 57.734 57.345 0.092 0.000 1.246 75 W CB 0.383 29.890 29.460 0.079 0.000 1.184 75 W HN 0.450 nan 8.180 nan 0.000 0.563 76 R N 3.022 122.929 120.500 -0.988 0.000 2.739 76 R HA 0.141 4.481 4.340 0.000 0.000 0.271 76 R C -0.961 174.815 176.300 -0.874 0.000 1.010 76 R CA -1.048 54.621 56.100 -0.718 0.000 0.897 76 R CB 1.832 31.932 30.300 -0.334 0.000 1.236 76 R HN 0.430 nan 8.270 nan 0.000 0.466 77 E N 0.067 120.066 120.200 -0.335 0.000 2.301 77 E HA 0.415 4.765 4.350 0.000 0.000 0.275 77 E C 0.696 177.299 176.600 0.005 0.000 1.030 77 E CA 0.618 56.962 56.400 -0.094 0.000 0.852 77 E CB 1.169 30.910 29.700 0.068 0.000 1.060 77 E HN 0.692 nan 8.360 nan 0.000 0.401 78 G N 3.716 112.522 108.800 0.011 0.000 2.195 78 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 78 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 78 G C 0.349 175.100 174.900 -0.249 0.000 0.984 78 G CA -0.001 45.090 45.100 -0.014 0.000 0.633 78 G HN 0.596 nan 8.290 nan 0.000 0.525 79 I N 1.538 121.931 120.570 -0.295 0.000 2.826 79 I HA 0.138 4.308 4.170 0.000 0.000 0.295 79 I C 0.970 176.929 176.117 -0.264 0.000 1.213 79 I CA 0.175 61.273 61.300 -0.338 0.000 1.436 79 I CB 0.642 38.330 38.000 -0.519 0.000 1.348 79 I HN 0.299 nan 8.210 nan 0.000 0.570 80 E N 4.777 124.832 120.200 -0.242 0.000 2.338 80 E HA 0.099 4.449 4.350 0.000 0.000 0.272 80 E C 0.541 176.972 176.600 -0.282 0.000 1.029 80 E CA 0.151 56.437 56.400 -0.190 0.000 0.872 80 E CB 0.838 30.466 29.700 -0.119 0.000 1.015 80 E HN 0.681 nan 8.360 nan 0.000 0.417 81 T N -0.291 114.097 114.554 -0.277 0.000 3.029 81 T HA 0.159 4.509 4.350 0.000 0.000 0.256 81 T C 0.587 175.282 174.700 -0.009 0.000 0.914 81 T CA 0.090 61.920 62.100 -0.451 0.000 0.880 81 T CB -0.029 68.505 68.868 -0.556 0.000 1.246 81 T HN 0.252 nan 8.240 nan 0.000 0.523 82 S N 0.782 116.452 115.700 -0.049 0.000 2.481 82 S HA 0.341 4.811 4.470 0.000 0.000 0.276 82 S C 0.739 175.419 174.600 0.134 0.000 1.247 82 S CA -0.687 57.480 58.200 -0.056 0.000 1.053 82 S CB -0.158 62.830 63.200 -0.353 0.000 0.925 82 S HN 0.429 nan 8.310 nan 0.000 0.491 83 Y N 3.452 123.755 120.300 0.005 0.000 2.384 83 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 83 Y C 2.182 178.089 175.900 0.011 0.000 1.152 83 Y CA 0.660 58.812 58.100 0.088 0.000 1.258 83 Y CB 0.046 38.623 38.460 0.194 0.000 0.979 83 Y HN 0.662 nan 8.280 nan 0.000 0.549 84 K N -0.534 119.915 120.400 0.081 0.000 2.362 84 K HA -0.129 4.191 4.320 0.000 0.000 0.200 84 K C 0.698 177.361 176.600 0.105 0.000 1.046 84 K CA 1.066 57.372 56.287 0.033 0.000 0.952 84 K CB -0.191 32.274 32.500 -0.058 0.000 0.753 84 K HN 0.611 nan 8.250 nan 0.000 0.466 85 H N -0.518 118.549 119.070 -0.004 0.000 2.586 85 H HA 0.139 4.695 4.556 0.000 0.000 0.273 85 H C -0.216 175.049 175.328 -0.105 0.000 0.997 85 H CA -0.712 55.298 56.048 -0.064 0.000 1.177 85 H CB 0.786 30.496 29.762 -0.087 0.000 1.471 85 H HN -0.147 nan 8.280 nan 0.000 0.538 86 V N 1.880 121.776 119.914 -0.030 0.000 2.530 86 V HA -0.045 4.075 4.120 0.000 0.000 0.282 86 V C 0.495 176.473 176.094 -0.193 0.000 1.048 86 V CA 0.083 62.246 62.300 -0.229 0.000 0.997 86 V CB 1.605 33.058 31.823 -0.617 0.000 0.987 86 V HN 0.320 nan 8.190 nan 0.000 0.477 87 L N 3.879 124.998 121.223 -0.174 0.000 2.616 87 L HA 0.098 4.438 4.340 0.000 0.000 0.229 87 L C 2.210 179.036 176.870 -0.074 0.000 1.110 87 L CA 1.042 55.823 54.840 -0.098 0.000 0.884 87 L CB -0.565 41.451 42.059 -0.073 0.000 1.115 87 L HN 0.798 nan 8.230 nan 0.000 0.481 88 T N -0.107 114.372 114.554 -0.125 0.000 2.594 88 T HA -0.267 4.083 4.350 0.000 0.000 0.266 88 T C 1.357 176.188 174.700 0.219 0.000 1.070 88 T CA 2.181 64.318 62.100 0.062 0.000 1.166 88 T CB -0.191 68.665 68.868 -0.019 0.000 0.862 88 T HN 0.309 nan 8.240 nan 0.000 0.436 89 D N 0.498 120.987 120.400 0.150 0.000 2.144 89 D HA -0.020 4.621 4.640 0.000 0.000 0.200 89 D C 2.409 178.791 176.300 0.136 0.000 0.978 89 D CA 0.823 54.934 54.000 0.186 0.000 0.833 89 D CB -0.255 40.643 40.800 0.163 0.000 0.961 89 D HN 0.411 nan 8.370 nan 0.000 0.470 90 R N 0.416 120.960 120.500 0.074 0.000 2.092 90 R HA -0.028 4.312 4.340 0.000 0.000 0.231 90 R C 2.414 178.714 176.300 -0.000 0.000 1.119 90 R CA 0.507 56.630 56.100 0.039 0.000 0.970 90 R CB -0.380 29.935 30.300 0.025 0.000 0.864 90 R HN 0.063 nan 8.270 nan 0.000 0.440 91 V N 0.655 120.548 119.914 -0.035 0.000 2.295 91 V HA -0.237 3.883 4.120 0.000 0.000 0.246 91 V C 1.956 177.908 176.094 -0.235 0.000 1.049 91 V CA 1.833 64.026 62.300 -0.177 0.000 1.024 91 V CB -0.474 31.184 31.823 -0.274 0.000 0.648 91 V HN 0.155 nan 8.190 nan 0.000 0.447 92 F N -0.121 119.823 119.950 -0.009 0.000 2.206 92 F HA -0.071 4.456 4.527 0.000 0.000 0.298 92 F C 2.625 178.435 175.800 0.016 0.000 1.090 92 F CA 1.760 59.777 58.000 0.028 0.000 1.323 92 F CB -0.331 38.702 39.000 0.056 0.000 1.028 92 F HN -0.058 nan 8.300 nan 0.000 0.492 93 R N 0.350 120.941 120.500 0.153 0.000 2.081 93 R HA -0.186 4.155 4.340 0.000 0.000 0.235 93 R C 2.382 178.696 176.300 0.023 0.000 1.131 93 R CA 1.326 57.478 56.100 0.087 0.000 0.960 93 R CB -0.177 30.168 30.300 0.075 0.000 0.856 93 R HN 0.024 nan 8.270 nan 0.000 0.436 94 R N 0.934 121.415 120.500 -0.033 0.000 2.081 94 R HA -0.054 4.286 4.340 0.000 0.000 0.235 94 R C 2.253 178.450 176.300 -0.171 0.000 1.131 94 R CA 1.507 57.547 56.100 -0.101 0.000 0.960 94 R CB -0.798 29.409 30.300 -0.154 0.000 0.856 94 R HN 0.304 nan 8.270 nan 0.000 0.436 95 L N 0.173 121.267 121.223 -0.215 0.000 2.083 95 L HA -0.166 4.174 4.340 0.000 0.000 0.209 95 L C 2.533 179.311 176.870 -0.153 0.000 1.083 95 L CA 1.740 56.394 54.840 -0.309 0.000 0.752 95 L CB -0.430 41.380 42.059 -0.415 0.000 0.899 95 L HN 0.238 nan 8.230 nan 0.000 0.433 96 K N 0.436 120.834 120.400 -0.004 0.000 2.076 96 K HA -0.208 4.112 4.320 0.000 0.000 0.204 96 K C 2.053 178.660 176.600 0.011 0.000 1.051 96 K CA 1.191 57.507 56.287 0.048 0.000 0.949 96 K CB 0.048 32.602 32.500 0.090 0.000 0.726 96 K HN 0.202 nan 8.250 nan 0.000 0.443 97 E N 0.448 120.656 120.200 0.014 0.000 2.265 97 E HA -0.155 4.195 4.350 0.000 0.000 0.196 97 E C 1.374 178.005 176.600 0.053 0.000 0.996 97 E CA 0.755 57.186 56.400 0.051 0.000 0.832 97 E CB 0.090 29.846 29.700 0.092 0.000 0.756 97 E HN 0.347 nan 8.360 nan 0.000 0.491 98 L N 0.123 121.319 121.223 -0.045 0.000 2.592 98 L HA 0.119 4.459 4.340 0.000 0.000 0.227 98 L C 0.418 177.206 176.870 -0.137 0.000 1.127 98 L CA -0.047 54.747 54.840 -0.076 0.000 0.884 98 L CB 0.288 42.172 42.059 -0.291 0.000 1.065 98 L HN -0.046 nan 8.230 nan 0.000 0.457 99 S N -0.384 115.258 115.700 -0.097 0.000 3.614 99 S HA -0.132 4.338 4.470 0.000 0.000 0.360 99 S C 0.444 174.961 174.600 -0.138 0.000 1.023 99 S CA 0.010 58.175 58.200 -0.059 0.000 1.114 99 S CB -2.186 61.023 63.200 0.015 0.000 0.907 99 S HN 0.162 nan 8.310 nan 0.000 0.470 100 V N 1.905 121.615 119.914 -0.339 0.000 2.617 100 V HA -0.017 4.103 4.120 0.000 0.000 0.304 100 V C 1.445 177.550 176.094 0.019 0.000 1.040 100 V CA 0.548 62.590 62.300 -0.431 0.000 1.149 100 V CB 0.886 32.288 31.823 -0.702 0.000 0.914 100 V HN 0.494 nan 8.190 nan 0.000 0.487 101 Q N 3.072 122.913 119.800 0.068 0.000 2.350 101 Q HA 0.291 4.631 4.340 0.000 0.000 0.225 101 Q C 0.472 176.591 176.000 0.198 0.000 0.878 101 Q CA 0.340 56.228 55.803 0.141 0.000 0.935 101 Q CB 0.928 29.717 28.738 0.086 0.000 1.099 101 Q HN 0.753 nan 8.270 nan 0.000 0.527 102 K N 0.152 120.650 120.400 0.164 0.000 2.583 102 K HA 0.376 4.696 4.320 0.000 0.000 0.260 102 K C -1.780 174.870 176.600 0.083 0.000 0.931 102 K CA -0.268 56.101 56.287 0.137 0.000 0.849 102 K CB 1.279 33.844 32.500 0.108 0.000 1.347 102 K HN -0.046 nan 8.250 nan 0.000 0.425 103 L N 3.820 125.068 121.223 0.043 0.000 2.313 103 L HA 0.309 4.649 4.340 0.000 0.000 0.283 103 L C 0.307 177.209 176.870 0.053 0.000 1.013 103 L CA -0.769 54.069 54.840 -0.004 0.000 0.816 103 L CB 1.596 43.580 42.059 -0.125 0.000 1.236 103 L HN 0.711 nan 8.230 nan 0.000 0.419 104 D N 2.405 122.874 120.400 0.115 0.000 2.144 104 D HA -0.031 4.609 4.640 0.000 0.000 0.200 104 D C -0.069 176.364 176.300 0.222 0.000 0.978 104 D CA 1.720 55.855 54.000 0.224 0.000 0.833 104 D CB 0.121 41.206 40.800 0.476 0.000 0.961 104 D HN 0.356 nan 8.370 nan 0.000 0.470 105 F N -1.806 118.174 119.950 0.050 0.000 2.686 105 F HA 0.577 5.104 4.527 0.000 0.000 0.311 105 F C -1.557 174.238 175.800 -0.009 0.000 1.128 105 F CA -1.443 56.559 58.000 0.004 0.000 0.946 105 F CB 1.187 40.238 39.000 0.085 0.000 1.336 105 F HN -0.371 nan 8.300 nan 0.000 0.457 106 I N 3.107 123.828 120.570 0.252 0.000 2.410 106 I HA 0.397 4.567 4.170 0.000 0.000 0.286 106 I C -1.302 175.046 176.117 0.385 0.000 1.009 106 I CA -0.741 60.669 61.300 0.184 0.000 1.111 106 I CB 1.974 40.004 38.000 0.050 0.000 1.262 106 I HN 0.665 nan 8.210 nan 0.000 0.443 107 L N 7.899 129.395 121.223 0.456 0.000 2.264 107 L HA 0.547 4.887 4.340 0.000 0.000 0.289 107 L C -0.846 176.141 176.870 0.195 0.000 1.044 107 L CA -0.486 54.569 54.840 0.360 0.000 0.807 107 L CB 1.241 43.464 42.059 0.273 0.000 1.192 107 L HN 0.308 nan 8.230 nan 0.000 0.425 108 V N 4.455 124.468 119.914 0.164 0.000 2.370 108 V HA 0.175 4.295 4.120 0.000 0.000 0.279 108 V C 1.220 177.378 176.094 0.108 0.000 1.029 108 V CA 0.200 62.569 62.300 0.116 0.000 0.870 108 V CB 1.293 33.172 31.823 0.094 0.000 0.984 108 V HN 0.970 nan 8.190 nan 0.000 0.451 109 T N 1.011 115.631 114.554 0.110 0.000 2.896 109 T HA 0.002 4.352 4.350 0.000 0.000 0.263 109 T C 0.578 175.367 174.700 0.148 0.000 1.050 109 T CA 1.349 63.512 62.100 0.106 0.000 1.140 109 T CB -0.087 68.831 68.868 0.083 0.000 0.877 109 T HN 0.904 nan 8.240 nan 0.000 0.457 110 H N -1.063 117.934 119.070 -0.122 0.000 2.904 110 H HA 0.266 4.822 4.556 0.000 0.000 0.290 110 H C 0.119 175.339 175.328 -0.180 0.000 1.437 110 H CA -0.024 55.907 56.048 -0.195 0.000 1.147 110 H CB 0.599 30.156 29.762 -0.342 0.000 1.824 110 H HN 0.080 nan 8.280 nan 0.000 0.505 111 T N -2.886 111.423 114.554 -0.408 0.000 3.129 111 T HA 0.120 4.470 4.350 0.000 0.000 0.251 111 T C 0.281 174.816 174.700 -0.275 0.000 1.117 111 T CA 0.034 61.915 62.100 -0.366 0.000 1.034 111 T CB -0.892 67.612 68.868 -0.607 0.000 0.968 111 T HN 0.579 nan 8.240 nan 0.000 0.526 112 H N 2.136 120.975 119.070 -0.384 0.000 2.928 112 H HA 0.183 4.740 4.556 0.000 0.000 0.338 112 H C 1.804 177.065 175.328 -0.112 0.000 1.047 112 H CA -0.119 55.813 56.048 -0.194 0.000 1.435 112 H CB 0.959 30.654 29.762 -0.112 0.000 1.428 112 H HN 0.340 nan 8.280 nan 0.000 0.590 113 S N 1.688 117.429 115.700 0.068 0.000 2.400 113 S HA -0.232 4.239 4.470 0.000 0.000 0.232 113 S C 1.423 176.011 174.600 -0.020 0.000 1.025 113 S CA 1.403 59.618 58.200 0.026 0.000 0.993 113 S CB -0.076 63.138 63.200 0.024 0.000 0.808 113 S HN 0.871 nan 8.310 nan 0.000 0.478 114 D N 0.187 120.555 120.400 -0.053 0.000 2.352 114 D HA -0.101 4.539 4.640 0.000 0.000 0.232 114 D C 1.120 177.155 176.300 -0.442 0.000 1.055 114 D CA 0.602 54.483 54.000 -0.198 0.000 0.891 114 D CB -0.388 40.276 40.800 -0.226 0.000 0.897 114 D HN 0.652 nan 8.370 nan 0.000 0.529 115 H N -0.386 118.662 119.070 -0.037 0.000 2.348 115 H HA 0.238 4.794 4.556 0.000 0.000 0.233 115 H C 1.660 176.955 175.328 -0.055 0.000 0.889 115 H CA -0.311 55.710 56.048 -0.044 0.000 1.034 115 H CB 0.783 30.472 29.762 -0.121 0.000 1.393 115 H HN 0.045 nan 8.280 nan 0.000 0.422 116 I N 2.020 122.607 120.570 0.029 0.000 3.578 116 I HA 0.035 4.206 4.170 0.000 0.000 0.295 116 I C 2.211 178.330 176.117 0.004 0.000 1.280 116 I CA 0.365 61.670 61.300 0.007 0.000 1.347 116 I CB -0.031 37.961 38.000 -0.015 0.000 1.051 116 I HN 0.181 nan 8.210 nan 0.000 0.460 117 G N 1.187 109.988 108.800 0.001 0.000 2.476 117 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 117 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 117 G C 1.218 176.134 174.900 0.027 0.000 1.164 117 G CA 0.791 45.900 45.100 0.016 0.000 0.768 117 G HN 0.389 nan 8.290 nan 0.000 0.560 118 N N 0.330 119.042 118.700 0.020 0.000 2.314 118 N HA 0.096 4.836 4.740 0.000 0.000 0.200 118 N C 1.911 177.457 175.510 0.060 0.000 1.135 118 N CA -0.013 53.077 53.050 0.066 0.000 0.835 118 N CB 0.927 39.452 38.487 0.064 0.000 0.989 118 N HN 0.175 nan 8.380 nan 0.000 0.478 119 V N 1.893 121.821 119.914 0.023 0.000 2.261 119 V HA -0.236 3.884 4.120 0.000 0.000 0.246 119 V C 2.289 178.401 176.094 0.030 0.000 1.047 119 V CA 2.046 64.354 62.300 0.014 0.000 1.015 119 V CB -0.405 31.415 31.823 -0.005 0.000 0.642 119 V HN 0.412 nan 8.190 nan 0.000 0.446 120 D N 0.087 120.495 120.400 0.013 0.000 2.144 120 D HA -0.235 4.405 4.640 0.000 0.000 0.200 120 D C 1.771 178.104 176.300 0.056 0.000 0.978 120 D CA 1.351 55.355 54.000 0.006 0.000 0.833 120 D CB -0.270 40.504 40.800 -0.044 0.000 0.961 120 D HN 0.469 nan 8.370 nan 0.000 0.470 121 E N 0.642 120.907 120.200 0.108 0.000 2.110 121 E HA -0.041 4.309 4.350 0.000 0.000 0.193 121 E C 2.375 179.176 176.600 0.334 0.000 0.988 121 E CA 0.537 57.045 56.400 0.181 0.000 0.804 121 E CB -0.303 29.542 29.700 0.242 0.000 0.745 121 E HN 0.327 nan 8.360 nan 0.000 0.458 122 L N -0.036 121.383 121.223 0.327 0.000 2.056 122 L HA -0.127 4.213 4.340 0.000 0.000 0.207 122 L C 2.214 179.217 176.870 0.221 0.000 1.078 122 L CA 0.808 55.830 54.840 0.303 0.000 0.749 122 L CB -0.323 41.776 42.059 0.066 0.000 0.901 122 L HN 0.158 nan 8.230 nan 0.000 0.433 123 L N -1.018 120.278 121.223 0.120 0.000 2.265 123 L HA -0.176 4.165 4.340 0.000 0.000 0.215 123 L C 2.288 179.196 176.870 0.064 0.000 1.117 123 L CA 0.810 55.694 54.840 0.074 0.000 0.782 123 L CB -0.350 41.725 42.059 0.027 0.000 0.914 123 L HN 0.192 nan 8.230 nan 0.000 0.441 124 S N -1.823 113.918 115.700 0.069 0.000 2.558 124 S HA -0.006 4.464 4.470 0.000 0.000 0.217 124 S C 1.666 176.270 174.600 0.007 0.000 0.975 124 S CA 0.769 58.984 58.200 0.025 0.000 0.912 124 S CB 0.280 63.485 63.200 0.008 0.000 0.776 124 S HN 0.425 nan 8.310 nan 0.000 0.526 125 T N -0.464 114.121 114.554 0.051 0.000 3.058 125 T HA 0.282 4.632 4.350 0.000 0.000 0.247 125 T C -0.291 174.281 174.700 -0.214 0.000 0.987 125 T CA 0.183 62.249 62.100 -0.057 0.000 1.062 125 T CB 0.094 69.009 68.868 0.078 0.000 1.048 125 T HN 0.208 nan 8.240 nan 0.000 0.468 126 Y N 1.717 122.051 120.300 0.058 0.000 2.387 126 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 126 Y C -2.446 173.461 175.900 0.012 0.000 1.067 126 Y CA -2.924 55.190 58.100 0.023 0.000 1.114 126 Y CB 0.632 39.094 38.460 0.003 0.000 1.208 126 Y HN -0.036 nan 8.280 nan 0.000 0.458 127 P HA -0.026 nan 4.420 nan 0.000 0.260 127 P C -1.129 176.236 177.300 0.107 0.000 1.172 127 P CA 0.358 63.519 63.100 0.101 0.000 0.760 127 P CB 0.342 32.089 31.700 0.078 0.000 0.773 128 V N 3.639 123.593 119.914 0.067 0.000 2.623 128 V HA 0.142 4.263 4.120 0.000 0.000 0.304 128 V C 0.461 176.574 176.094 0.031 0.000 1.054 128 V CA -0.276 62.053 62.300 0.048 0.000 0.882 128 V CB 2.078 33.921 31.823 0.033 0.000 1.002 128 V HN 0.398 nan 8.190 nan 0.000 0.424 129 D N 2.829 123.254 120.400 0.042 0.000 2.271 129 D HA 0.089 4.729 4.640 0.000 0.000 0.206 129 D C 0.934 177.218 176.300 -0.028 0.000 0.967 129 D CA 0.857 54.872 54.000 0.024 0.000 0.867 129 D CB 0.498 41.335 40.800 0.062 0.000 0.960 129 D HN 0.707 nan 8.370 nan 0.000 0.509 130 R N -1.581 118.888 120.500 -0.051 0.000 2.756 130 R HA 0.550 4.890 4.340 0.000 0.000 0.273 130 R C -1.758 174.448 176.300 -0.156 0.000 1.030 130 R CA -0.754 55.259 56.100 -0.146 0.000 0.887 130 R CB 0.975 31.095 30.300 -0.301 0.000 1.274 130 R HN -0.226 nan 8.270 nan 0.000 0.461 131 V N 1.201 120.984 119.914 -0.219 0.000 2.540 131 V HA 0.434 4.554 4.120 0.000 0.000 0.302 131 V C -1.366 174.573 176.094 -0.258 0.000 1.035 131 V CA -0.757 61.456 62.300 -0.146 0.000 0.873 131 V CB 1.527 33.311 31.823 -0.065 0.000 0.992 131 V HN 0.561 nan 8.190 nan 0.000 0.428 132 Y N 4.868 125.156 120.300 -0.020 0.000 2.341 132 Y HA 0.651 5.201 4.550 0.000 0.000 0.340 132 Y C 0.065 175.971 175.900 0.010 0.000 0.997 132 Y CA -0.594 57.482 58.100 -0.040 0.000 1.149 132 Y CB 1.225 39.635 38.460 -0.083 0.000 1.171 132 Y HN 0.358 nan 8.280 nan 0.000 0.494 133 L N 5.172 126.485 121.223 0.149 0.000 2.568 133 L HA 0.359 4.699 4.340 0.000 0.000 0.262 133 L C -0.982 175.996 176.870 0.180 0.000 0.980 133 L CA -0.612 54.315 54.840 0.144 0.000 0.882 133 L CB 1.165 43.270 42.059 0.076 0.000 1.198 133 L HN 0.685 nan 8.230 nan 0.000 0.425 134 K N 2.936 123.449 120.400 0.188 0.000 2.336 134 K HA 0.154 4.475 4.320 0.000 0.000 0.262 134 K C -0.051 176.699 176.600 0.250 0.000 0.992 134 K CA -0.169 56.227 56.287 0.182 0.000 0.927 134 K CB 0.869 33.452 32.500 0.138 0.000 0.956 134 K HN 0.430 nan 8.250 nan 0.000 0.495 135 K N 1.359 121.877 120.400 0.197 0.000 2.355 135 K HA 0.039 4.360 4.320 0.000 0.000 0.270 135 K C -0.861 175.788 176.600 0.081 0.000 1.003 135 K CA 0.209 56.623 56.287 0.211 0.000 0.957 135 K CB 0.362 32.938 32.500 0.126 0.000 0.939 135 K HN 0.428 nan 8.250 nan 0.000 0.482 136 Y N 0.548 120.649 120.300 -0.330 0.000 2.492 136 Y HA 0.334 4.884 4.550 0.000 0.000 0.346 136 Y C -1.113 174.498 175.900 -0.483 0.000 0.997 136 Y CA -0.519 57.249 58.100 -0.554 0.000 1.025 136 Y CB 1.745 39.652 38.460 -0.922 0.000 1.263 136 Y HN 0.672 nan 8.280 nan 0.000 0.454 137 S N 3.157 118.163 115.700 -1.155 0.000 2.541 137 S HA 0.297 4.768 4.470 0.000 0.000 0.271 137 S C -0.539 173.390 174.600 -1.118 0.000 1.133 137 S CA -0.844 56.809 58.200 -0.912 0.000 0.876 137 S CB 1.748 64.715 63.200 -0.389 0.000 1.105 137 S HN 0.715 nan 8.310 nan 0.000 0.470 138 D N 2.144 122.195 120.400 -0.582 0.000 2.182 138 D HA -0.116 4.524 4.640 0.000 0.000 0.201 138 D C 2.134 178.289 176.300 -0.242 0.000 0.986 138 D CA 2.041 55.876 54.000 -0.276 0.000 0.847 138 D CB -0.381 40.393 40.800 -0.043 0.000 0.942 138 D HN 0.727 nan 8.370 nan 0.000 0.467 139 S N 0.792 116.356 115.700 -0.226 0.000 2.447 139 S HA -0.193 4.277 4.470 0.000 0.000 0.233 139 S C 1.794 176.299 174.600 -0.159 0.000 1.006 139 S CA 0.795 58.903 58.200 -0.153 0.000 0.957 139 S CB -0.256 62.871 63.200 -0.120 0.000 0.773 139 S HN 0.346 nan 8.310 nan 0.000 0.507 140 R N 0.590 120.952 120.500 -0.231 0.000 2.275 140 R HA 0.288 4.628 4.340 0.000 0.000 0.199 140 R C 0.217 176.436 176.300 -0.135 0.000 0.989 140 R CA 0.182 56.174 56.100 -0.181 0.000 1.016 140 R CB -0.337 29.838 30.300 -0.209 0.000 0.918 140 R HN 0.305 nan 8.270 nan 0.000 0.473 141 I N 3.047 123.534 120.570 -0.139 0.000 2.325 141 I HA 0.078 4.248 4.170 0.000 0.000 0.291 141 I C 0.911 176.997 176.117 -0.052 0.000 1.019 141 I CA -0.256 61.000 61.300 -0.073 0.000 1.302 141 I CB 1.200 39.165 38.000 -0.058 0.000 1.401 141 I HN 0.277 nan 8.210 nan 0.000 0.485 142 T N 1.596 116.150 114.554 -0.001 0.000 3.148 142 T HA 0.117 4.467 4.350 0.000 0.000 0.253 142 T C 0.609 175.311 174.700 0.004 0.000 1.134 142 T CA 0.122 62.231 62.100 0.016 0.000 1.051 142 T CB -0.219 68.692 68.868 0.072 0.000 0.959 142 T HN 0.466 nan 8.240 nan 0.000 0.525 143 N N 1.234 119.915 118.700 -0.032 0.000 2.483 143 N HA 0.339 5.079 4.740 0.000 0.000 0.267 143 N C 0.204 175.625 175.510 -0.148 0.000 0.998 143 N CA -0.269 52.743 53.050 -0.063 0.000 0.918 143 N CB 2.072 40.532 38.487 -0.045 0.000 1.215 143 N HN 0.048 nan 8.380 nan 0.000 0.500 144 S N 1.597 117.220 115.700 -0.128 0.000 2.419 144 S HA -0.172 4.298 4.470 0.000 0.000 0.235 144 S C 1.001 175.438 174.600 -0.270 0.000 1.019 144 S CA 1.352 59.456 58.200 -0.160 0.000 0.982 144 S CB 0.045 63.183 63.200 -0.104 0.000 0.789 144 S HN 0.592 nan 8.310 nan 0.000 0.490 145 E N 0.881 120.908 120.200 -0.288 0.000 2.502 145 E HA 0.061 4.412 4.350 0.000 0.000 0.194 145 E C 0.928 177.016 176.600 -0.853 0.000 1.062 145 E CA 0.272 56.428 56.400 -0.407 0.000 0.867 145 E CB -0.131 29.445 29.700 -0.207 0.000 0.888 145 E HN 0.343 nan 8.360 nan 0.000 0.510 146 R N 0.398 120.361 120.500 -0.897 0.000 2.662 146 R HA 0.329 4.670 4.340 0.000 0.000 0.396 146 R C 0.663 176.397 176.300 -0.943 0.000 1.096 146 R CA -0.044 55.167 56.100 -1.482 0.000 1.081 146 R CB 0.284 30.110 30.300 -0.790 0.000 1.382 146 R HN 0.179 nan 8.270 nan 0.000 0.580 147 L N -0.689 120.119 121.223 -0.691 0.000 2.298 147 L HA 0.066 4.406 4.340 0.000 0.000 0.209 147 L C 1.095 177.960 176.870 -0.008 0.000 1.084 147 L CA 0.247 54.970 54.840 -0.196 0.000 0.816 147 L CB -0.267 41.721 42.059 -0.118 0.000 0.967 147 L HN 0.242 nan 8.230 nan 0.000 0.460 148 W N 0.551 121.812 121.300 -0.065 0.000 2.356 148 W HA -0.446 4.214 4.660 0.000 0.000 0.310 148 W C 1.587 178.072 176.519 -0.057 0.000 1.422 148 W CA 1.975 59.244 57.345 -0.127 0.000 1.350 148 W CB -1.420 27.950 29.460 -0.149 0.000 0.896 148 W HN 0.219 nan 8.180 nan 0.000 0.514 149 D N 0.121 120.698 120.400 0.296 0.000 2.369 149 D HA 0.030 4.670 4.640 0.000 0.000 0.211 149 D C 1.495 177.927 176.300 0.220 0.000 1.077 149 D CA 0.403 54.530 54.000 0.213 0.000 0.842 149 D CB -0.373 40.515 40.800 0.147 0.000 0.947 149 D HN 0.106 nan 8.370 nan 0.000 0.509 150 N N 0.560 119.381 118.700 0.201 0.000 2.043 150 N HA -0.159 4.581 4.740 0.000 0.000 0.193 150 N C 1.755 177.250 175.510 -0.024 0.000 1.037 150 N CA 0.624 53.678 53.050 0.006 0.000 0.851 150 N CB -0.386 38.004 38.487 -0.162 0.000 1.027 150 N HN 0.224 nan 8.380 nan 0.000 0.422 151 L N 0.041 121.385 121.223 0.201 0.000 2.093 151 L HA -0.089 4.251 4.340 0.000 0.000 0.208 151 L C 2.172 179.268 176.870 0.376 0.000 1.085 151 L CA 1.337 56.412 54.840 0.390 0.000 0.755 151 L CB -0.803 41.575 42.059 0.530 0.000 0.904 151 L HN 0.182 nan 8.230 nan 0.000 0.435 152 Y N -0.122 120.230 120.300 0.087 0.000 2.128 152 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 152 Y C 2.261 178.071 175.900 -0.149 0.000 1.154 152 Y CA 2.020 59.891 58.100 -0.381 0.000 1.149 152 Y CB -0.623 37.591 38.460 -0.410 0.000 0.976 152 Y HN 0.224 nan 8.280 nan 0.000 0.505 153 G N -1.122 107.692 108.800 0.023 0.000 2.421 153 G HA2 -0.369 3.591 3.960 0.000 0.000 0.216 153 G HA3 -0.369 3.591 3.960 0.000 0.000 0.216 153 G C 1.499 176.387 174.900 -0.020 0.000 1.171 153 G CA 0.958 46.038 45.100 -0.033 0.000 0.775 153 G HN 0.585 nan 8.290 nan 0.000 0.543 154 Y N 1.551 121.795 120.300 -0.093 0.000 2.114 154 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 154 Y C 2.274 178.157 175.900 -0.028 0.000 1.165 154 Y CA 2.328 60.400 58.100 -0.047 0.000 1.148 154 Y CB 0.008 38.465 38.460 -0.005 0.000 0.972 154 Y HN 0.198 nan 8.280 nan 0.000 0.504 155 D N -0.976 119.427 120.400 0.006 0.000 2.277 155 D HA -0.060 4.580 4.640 0.000 0.000 0.209 155 D C 2.037 178.248 176.300 -0.148 0.000 0.970 155 D CA 0.539 54.532 54.000 -0.012 0.000 0.874 155 D CB 0.020 40.927 40.800 0.179 0.000 0.982 155 D HN 0.171 nan 8.370 nan 0.000 0.504 156 K N 0.659 120.912 120.400 -0.246 0.000 2.103 156 K HA -0.071 4.250 4.320 0.000 0.000 0.207 156 K C 2.064 178.563 176.600 -0.168 0.000 1.048 156 K CA 0.505 56.640 56.287 -0.255 0.000 0.930 156 K CB -0.437 31.861 32.500 -0.337 0.000 0.716 156 K HN 0.107 nan 8.250 nan 0.000 0.444 157 V N 1.786 121.600 119.914 -0.167 0.000 2.307 157 V HA -0.213 3.907 4.120 0.000 0.000 0.245 157 V C 2.488 178.484 176.094 -0.164 0.000 1.045 157 V CA 1.423 63.635 62.300 -0.147 0.000 1.024 157 V CB -0.449 31.284 31.823 -0.150 0.000 0.651 157 V HN 0.191 nan 8.190 nan 0.000 0.449 158 L N -0.530 120.553 121.223 -0.232 0.000 2.017 158 L HA -0.225 4.115 4.340 0.000 0.000 0.208 158 L C 2.736 179.537 176.870 -0.116 0.000 1.073 158 L CA 1.714 56.434 54.840 -0.199 0.000 0.745 158 L CB -0.612 41.293 42.059 -0.257 0.000 0.894 158 L HN 0.380 nan 8.230 nan 0.000 0.432 159 Q N -0.790 118.950 119.800 -0.100 0.000 2.079 159 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 159 Q C 2.163 178.129 176.000 -0.058 0.000 0.974 159 Q CA 1.957 57.723 55.803 -0.062 0.000 0.840 159 Q CB -0.165 28.544 28.738 -0.049 0.000 0.898 159 Q HN 0.485 nan 8.270 nan 0.000 0.430 160 T N 0.812 115.324 114.554 -0.069 0.000 2.857 160 T HA -0.058 4.292 4.350 0.000 0.000 0.266 160 T C 1.936 176.609 174.700 -0.044 0.000 1.048 160 T CA 1.025 63.094 62.100 -0.052 0.000 1.139 160 T CB -0.197 68.640 68.868 -0.051 0.000 0.874 160 T HN 0.349 nan 8.240 nan 0.000 0.455 161 A N 1.438 124.225 122.820 -0.056 0.000 1.933 161 A HA -0.111 4.209 4.320 0.000 0.000 0.218 161 A C 2.538 180.096 177.584 -0.044 0.000 1.175 161 A CA 1.930 53.937 52.037 -0.050 0.000 0.628 161 A CB -1.237 17.723 19.000 -0.067 0.000 0.814 161 A HN 0.441 nan 8.150 nan 0.000 0.444 162 T N 0.094 114.621 114.554 -0.046 0.000 2.708 162 T HA -0.140 4.210 4.350 0.000 0.000 0.266 162 T C 1.725 176.409 174.700 -0.026 0.000 1.037 162 T CA 1.741 63.820 62.100 -0.035 0.000 1.146 162 T CB -0.285 68.563 68.868 -0.033 0.000 0.865 162 T HN 0.683 nan 8.240 nan 0.000 0.435 163 E N 0.670 120.854 120.200 -0.026 0.000 2.153 163 E HA -0.105 4.245 4.350 0.000 0.000 0.194 163 E C 2.181 178.770 176.600 -0.018 0.000 0.988 163 E CA 1.543 57.931 56.400 -0.020 0.000 0.811 163 E CB -0.109 29.579 29.700 -0.020 0.000 0.746 163 E HN 0.616 nan 8.360 nan 0.000 0.466 164 T N -3.654 110.889 114.554 -0.019 0.000 3.069 164 T HA 0.314 4.664 4.350 0.000 0.000 0.252 164 T C 1.446 176.138 174.700 -0.014 0.000 1.053 164 T CA 0.154 62.246 62.100 -0.014 0.000 0.964 164 T CB 0.781 69.644 68.868 -0.008 0.000 1.005 164 T HN 0.231 nan 8.240 nan 0.000 0.532 165 G N 1.213 110.001 108.800 -0.019 0.000 2.168 165 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 165 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 165 G C 0.053 174.938 174.900 -0.025 0.000 0.997 165 G CA 0.086 45.174 45.100 -0.020 0.000 0.708 165 G HN 0.680 nan 8.290 nan 0.000 0.520 166 V N 1.328 121.225 119.914 -0.029 0.000 2.455 166 V HA 0.422 4.542 4.120 0.000 0.000 0.273 166 V C 1.142 177.203 176.094 -0.055 0.000 1.045 166 V CA 0.085 62.364 62.300 -0.036 0.000 0.976 166 V CB 1.487 33.293 31.823 -0.029 0.000 0.993 166 V HN 0.387 nan 8.190 nan 0.000 0.475 167 S N 4.202 119.862 115.700 -0.067 0.000 2.533 167 S HA 0.269 4.739 4.470 0.000 0.000 0.282 167 S C -0.095 174.432 174.600 -0.123 0.000 1.304 167 S CA -0.345 57.802 58.200 -0.089 0.000 1.063 167 S CB 0.821 63.963 63.200 -0.097 0.000 0.881 167 S HN 0.502 nan 8.310 nan 0.000 0.493 168 V N 5.571 125.418 119.914 -0.112 0.000 2.357 168 V HA 0.321 4.441 4.120 0.000 0.000 0.284 168 V C -0.156 175.867 176.094 -0.118 0.000 1.018 168 V CA -0.731 61.495 62.300 -0.123 0.000 0.841 168 V CB 1.273 33.038 31.823 -0.097 0.000 0.991 168 V HN 0.691 nan 8.190 nan 0.000 0.437 169 I N 5.114 125.581 120.570 -0.172 0.000 2.294 169 I HA 0.292 4.462 4.170 0.000 0.000 0.295 169 I C 0.988 177.102 176.117 -0.005 0.000 1.098 169 I CA 0.428 61.658 61.300 -0.117 0.000 1.277 169 I CB 0.695 38.569 38.000 -0.211 0.000 1.434 169 I HN 0.769 nan 8.210 nan 0.000 0.498 170 Q N 3.178 122.993 119.800 0.025 0.000 2.402 170 Q HA 0.157 4.497 4.340 0.000 0.000 0.231 170 Q C 0.047 176.103 176.000 0.094 0.000 0.888 170 Q CA 0.326 56.175 55.803 0.078 0.000 0.938 170 Q CB 0.762 29.549 28.738 0.082 0.000 1.086 170 Q HN 0.558 nan 8.270 nan 0.000 0.543 171 N N 1.605 120.348 118.700 0.071 0.000 2.955 171 N HA 0.286 5.026 4.740 0.000 0.000 0.242 171 N C -0.924 174.639 175.510 0.089 0.000 1.123 171 N CA 0.028 53.126 53.050 0.080 0.000 0.949 171 N CB 0.661 39.182 38.487 0.056 0.000 1.214 171 N HN 0.160 nan 8.380 nan 0.000 0.504 172 I N 1.482 122.136 120.570 0.138 0.000 2.363 172 I HA 0.022 4.192 4.170 0.000 0.000 0.292 172 I C 1.520 177.725 176.117 0.146 0.000 1.075 172 I CA -0.265 61.107 61.300 0.120 0.000 1.333 172 I CB 0.293 38.376 38.000 0.138 0.000 1.415 172 I HN 0.244 nan 8.210 nan 0.000 0.502 173 T N 1.748 116.336 114.554 0.055 0.000 2.770 173 T HA 0.101 4.451 4.350 0.000 0.000 0.281 173 T C 0.826 175.529 174.700 0.005 0.000 0.981 173 T CA -0.618 61.530 62.100 0.079 0.000 0.955 173 T CB 0.831 69.724 68.868 0.042 0.000 1.060 173 T HN 0.695 nan 8.240 nan 0.000 0.531 174 Q N -0.258 119.583 119.800 0.069 0.000 2.515 174 Q HA 0.352 4.692 4.340 0.000 0.000 0.214 174 Q C 0.699 176.673 176.000 -0.043 0.000 0.971 174 Q CA 0.687 56.530 55.803 0.067 0.000 0.952 174 Q CB -0.498 28.318 28.738 0.130 0.000 0.999 174 Q HN 0.959 nan 8.270 nan 0.000 0.524 175 G N -1.030 107.730 108.800 -0.068 0.000 2.619 175 G HA2 0.067 4.027 3.960 0.000 0.000 0.146 175 G HA3 0.067 4.027 3.960 0.000 0.000 0.146 175 G C -0.773 174.123 174.900 -0.007 0.000 1.192 175 G CA -0.003 45.071 45.100 -0.044 0.000 1.063 175 G HN 0.138 nan 8.290 nan 0.000 0.538 176 D N 0.108 120.492 120.400 -0.027 0.000 4.253 176 D HA -0.342 4.298 4.640 0.000 0.000 0.384 176 D C 2.114 178.352 176.300 -0.103 0.000 1.474 176 D CA 3.468 57.426 54.000 -0.070 0.000 1.346 176 D CB -1.114 39.645 40.800 -0.068 0.000 0.619 176 D HN 1.036 nan 8.370 nan 0.000 0.901 177 A N -0.434 122.239 122.820 -0.245 0.000 2.275 177 A HA -0.002 4.318 4.320 0.000 0.000 0.212 177 A C 0.720 178.239 177.584 -0.108 0.000 1.201 177 A CA 0.412 52.226 52.037 -0.371 0.000 0.843 177 A CB -0.065 18.278 19.000 -1.095 0.000 0.873 177 A HN 0.480 nan 8.150 nan 0.000 0.492 178 H N -0.609 118.407 119.070 -0.090 0.000 2.466 178 H HA 0.567 5.123 4.556 0.000 0.000 0.338 178 H C -1.197 174.210 175.328 0.132 0.000 1.091 178 H CA -0.432 55.596 56.048 -0.034 0.000 1.207 178 H CB 1.024 30.742 29.762 -0.074 0.000 1.466 178 H HN 0.309 nan 8.280 nan 0.000 0.493 179 F N 1.825 121.470 119.950 -0.508 0.000 2.978 179 F HA 0.355 4.883 4.527 0.000 0.000 0.324 179 F C -2.435 173.205 175.800 -0.265 0.000 1.157 179 F CA -1.033 56.763 58.000 -0.339 0.000 0.879 179 F CB 1.105 40.001 39.000 -0.173 0.000 1.364 179 F HN 0.275 nan 8.300 nan 0.000 0.465 180 Q N 1.626 121.458 119.800 0.054 0.000 2.323 180 Q HA 0.519 4.860 4.340 0.000 0.000 0.271 180 Q C -2.086 174.039 176.000 0.208 0.000 1.048 180 Q CA -0.453 55.331 55.803 -0.032 0.000 0.792 180 Q CB 2.610 31.331 28.738 -0.028 0.000 1.280 180 Q HN 0.755 nan 8.270 nan 0.000 0.441 181 F N 1.906 121.838 119.950 -0.030 0.000 2.828 181 F HA 0.517 5.044 4.527 0.000 0.000 0.355 181 F C 0.650 176.380 175.800 -0.117 0.000 1.200 181 F CA 0.334 58.365 58.000 0.051 0.000 1.062 181 F CB 0.515 39.678 39.000 0.272 0.000 1.351 181 F HN 0.717 nan 8.300 nan 0.000 0.504 182 G N 5.272 113.583 108.800 -0.815 0.000 2.622 182 G HA2 -0.388 3.572 3.960 0.000 0.000 0.307 182 G HA3 -0.388 3.572 3.960 0.000 0.000 0.307 182 G C 0.596 175.269 174.900 -0.379 0.000 1.226 182 G CA 0.690 45.319 45.100 -0.784 0.000 0.997 182 G HN 0.562 nan 8.290 nan 0.000 0.551 183 D N 1.190 121.418 120.400 -0.286 0.000 2.363 183 D HA 0.095 4.735 4.640 0.000 0.000 0.220 183 D C 1.463 177.704 176.300 -0.099 0.000 0.994 183 D CA 0.614 54.522 54.000 -0.152 0.000 0.890 183 D CB -0.015 40.718 40.800 -0.112 0.000 0.906 183 D HN 0.385 nan 8.370 nan 0.000 0.530 184 M N 0.987 120.536 119.600 -0.084 0.000 2.180 184 M HA 0.077 4.557 4.480 0.000 0.000 0.358 184 M C 0.191 176.463 176.300 -0.046 0.000 1.233 184 M CA -0.145 55.160 55.300 0.008 0.000 1.114 184 M CB 1.504 34.211 32.600 0.178 0.000 1.594 184 M HN -0.237 nan 8.290 nan 0.000 0.467 185 D N 4.886 125.242 120.400 -0.073 0.000 2.280 185 D HA 0.405 5.045 4.640 0.000 0.000 0.243 185 D C -1.285 174.887 176.300 -0.214 0.000 1.129 185 D CA -0.143 53.764 54.000 -0.156 0.000 0.848 185 D CB 0.855 41.624 40.800 -0.051 0.000 1.107 185 D HN 0.519 nan 8.370 nan 0.000 0.471 186 I N 2.891 123.174 120.570 -0.479 0.000 2.436 186 I HA 0.154 4.324 4.170 0.000 0.000 0.289 186 I C -0.448 175.383 176.117 -0.476 0.000 1.010 186 I CA -0.805 60.162 61.300 -0.555 0.000 1.098 186 I CB 2.102 39.509 38.000 -0.989 0.000 1.266 186 I HN 0.253 nan 8.210 nan 0.000 0.434 187 Q N 6.595 126.289 119.800 -0.176 0.000 2.330 187 Q HA 0.603 4.943 4.340 0.000 0.000 0.269 187 Q C -1.751 174.177 176.000 -0.120 0.000 1.022 187 Q CA -0.349 55.401 55.803 -0.089 0.000 0.796 187 Q CB 1.791 30.542 28.738 0.021 0.000 1.271 187 Q HN 0.586 nan 8.270 nan 0.000 0.450 188 L N 3.998 125.087 121.223 -0.223 0.000 2.360 188 L HA 0.596 4.936 4.340 0.000 0.000 0.271 188 L C -0.683 176.102 176.870 -0.141 0.000 1.057 188 L CA -0.911 53.858 54.840 -0.118 0.000 0.803 188 L CB 0.901 42.849 42.059 -0.185 0.000 1.207 188 L HN 0.709 nan 8.230 nan 0.000 0.445 189 Y N -0.534 119.846 120.300 0.134 0.000 2.609 189 Y HA 0.227 4.777 4.550 0.000 0.000 0.342 189 Y C 0.474 176.265 175.900 -0.183 0.000 1.058 189 Y CA -1.065 57.070 58.100 0.058 0.000 1.055 189 Y CB 1.208 39.594 38.460 -0.123 0.000 1.292 189 Y HN 0.666 nan 8.280 nan 0.000 0.476 190 N N 0.668 119.173 118.700 -0.324 0.000 2.727 190 N HA -0.291 4.449 4.740 0.000 0.000 0.249 190 N C -0.358 175.106 175.510 -0.076 0.000 1.048 190 N CA 1.288 54.164 53.050 -0.290 0.000 0.714 190 N CB -1.103 37.119 38.487 -0.442 0.000 0.959 190 N HN 0.712 nan 8.380 nan 0.000 0.544 191 Y N -1.917 118.377 120.300 -0.009 0.000 2.458 191 Y HA 0.469 5.019 4.550 0.000 0.000 0.254 191 Y C 0.533 176.452 175.900 0.031 0.000 1.120 191 Y CA -0.580 57.520 58.100 0.001 0.000 1.282 191 Y CB -0.120 38.329 38.460 -0.019 0.000 1.109 191 Y HN 0.118 nan 8.280 nan 0.000 0.526 192 E N 2.064 122.150 120.200 -0.190 0.000 2.343 192 E HA 0.113 4.463 4.350 0.000 0.000 0.269 192 E C -0.594 176.008 176.600 0.003 0.000 1.047 192 E CA -0.580 55.781 56.400 -0.066 0.000 0.874 192 E CB 0.415 30.024 29.700 -0.152 0.000 1.033 192 E HN 0.268 nan 8.360 nan 0.000 0.409 193 N N 3.128 121.849 118.700 0.034 0.000 2.415 193 N HA 0.059 4.799 4.740 0.000 0.000 0.246 193 N C -0.791 174.720 175.510 0.003 0.000 1.078 193 N CA 0.128 53.193 53.050 0.025 0.000 0.942 193 N CB 0.693 39.205 38.487 0.041 0.000 1.140 193 N HN 0.392 nan 8.380 nan 0.000 0.501 194 E N 0.862 121.055 120.200 -0.012 0.000 2.227 194 E HA 0.259 4.609 4.350 0.000 0.000 0.282 194 E C 0.028 176.613 176.600 -0.025 0.000 1.015 194 E CA -0.434 55.954 56.400 -0.020 0.000 0.823 194 E CB 1.052 30.737 29.700 -0.026 0.000 1.081 194 E HN 0.490 nan 8.360 nan 0.000 0.396 195 T N -0.319 114.222 114.554 -0.021 0.000 2.908 195 T HA 0.370 4.720 4.350 0.000 0.000 0.290 195 T C -0.310 174.377 174.700 -0.022 0.000 1.034 195 T CA -1.251 60.836 62.100 -0.022 0.000 1.010 195 T CB 1.473 70.333 68.868 -0.014 0.000 1.068 195 T HN 0.416 nan 8.240 nan 0.000 0.481 196 D N 0.363 120.748 120.400 -0.025 0.000 2.447 196 D HA 0.400 5.040 4.640 0.000 0.000 0.265 196 D C -0.108 176.183 176.300 -0.015 0.000 1.250 196 D CA -0.777 53.211 54.000 -0.021 0.000 1.046 196 D CB 0.274 41.060 40.800 -0.023 0.000 1.095 196 D HN 0.625 nan 8.370 nan 0.000 0.555 197 S N -1.246 114.446 115.700 -0.013 0.000 2.466 197 S HA 0.365 4.835 4.470 0.000 0.000 0.313 197 S C 0.486 175.079 174.600 -0.011 0.000 1.078 197 S CA -0.604 57.590 58.200 -0.010 0.000 1.115 197 S CB 0.617 63.812 63.200 -0.008 0.000 1.006 197 S HN 0.442 nan 8.310 nan 0.000 0.487 198 S N 2.544 118.236 115.700 -0.013 0.000 2.388 198 S HA 0.403 4.874 4.470 0.000 0.000 0.223 198 S C 1.393 175.986 174.600 -0.012 0.000 1.034 198 S CA 0.035 58.228 58.200 -0.011 0.000 0.963 198 S CB -0.795 62.398 63.200 -0.012 0.000 0.827 198 S HN 1.995 nan 8.310 nan 0.000 0.481 199 G N 2.529 111.319 108.800 -0.016 0.000 2.638 199 G HA2 -0.070 3.890 3.960 0.000 0.000 0.269 199 G HA3 -0.070 3.890 3.960 0.000 0.000 0.269 199 G C -0.627 174.263 174.900 -0.017 0.000 1.141 199 G CA -0.370 44.720 45.100 -0.017 0.000 1.081 199 G HN 0.274 nan 8.290 nan 0.000 0.527 200 E N -1.047 119.138 120.200 -0.024 0.000 0.768 200 E HA -0.184 4.166 4.350 0.000 0.000 0.365 200 E C 1.198 177.771 176.600 -0.045 0.000 1.016 200 E CA 0.425 56.801 56.400 -0.039 0.000 1.380 200 E CB -0.159 29.517 29.700 -0.040 0.000 0.297 200 E HN 0.556 nan 8.360 nan 0.000 0.365 201 L N 2.662 123.850 121.223 -0.059 0.000 2.578 201 L HA -0.106 4.234 4.340 0.000 0.000 0.279 201 L C 1.458 178.283 176.870 -0.074 0.000 1.227 201 L CA 0.874 55.674 54.840 -0.068 0.000 0.900 201 L CB -0.048 41.951 42.059 -0.100 0.000 1.144 201 L HN 0.346 nan 8.230 nan 0.000 0.496 202 K N 3.423 123.782 120.400 -0.067 0.000 2.469 202 K HA -0.000 4.320 4.320 0.000 0.000 0.274 202 K C 0.141 176.682 176.600 -0.097 0.000 0.983 202 K CA -0.407 55.835 56.287 -0.074 0.000 0.974 202 K CB 0.460 32.914 32.500 -0.077 0.000 0.913 202 K HN 0.282 nan 8.250 nan 0.000 0.493 203 K N 3.505 123.854 120.400 -0.085 0.000 2.368 203 K HA 0.219 4.539 4.320 0.000 0.000 0.282 203 K C 0.472 177.000 176.600 -0.121 0.000 1.035 203 K CA 0.053 56.295 56.287 -0.074 0.000 0.973 203 K CB 0.088 32.571 32.500 -0.028 0.000 0.957 203 K HN 0.588 nan 8.250 nan 0.000 0.474 204 I N -1.170 119.348 120.570 -0.086 0.000 3.042 204 I HA 0.413 4.583 4.170 0.000 0.000 0.310 204 I C 1.087 177.355 176.117 0.251 0.000 1.117 204 I CA -1.052 60.209 61.300 -0.063 0.000 1.003 204 I CB 1.766 39.677 38.000 -0.148 0.000 1.228 204 I HN 0.661 nan 8.210 nan 0.000 0.443 205 W N 2.327 123.840 121.300 0.356 0.000 2.584 205 W HA 0.275 4.935 4.660 0.000 0.000 0.264 205 W C -0.669 175.926 176.519 0.127 0.000 1.264 205 W CA 0.849 58.309 57.345 0.191 0.000 1.306 205 W CB -0.555 28.992 29.460 0.144 0.000 1.110 205 W HN 0.816 nan 8.180 nan 0.000 0.606 206 D N -0.620 119.481 120.400 -0.498 0.000 2.706 206 D HA 0.007 4.647 4.640 0.000 0.000 0.227 206 D C -0.168 176.000 176.300 -0.219 0.000 1.233 206 D CA -0.394 53.226 54.000 -0.634 0.000 0.768 206 D CB 1.079 40.955 40.800 -1.541 0.000 1.490 206 D HN -0.297 nan 8.370 nan 0.000 0.458 207 D N 0.905 121.283 120.400 -0.036 0.000 2.309 207 D HA -0.101 4.539 4.640 0.000 0.000 0.212 207 D C 1.194 177.389 176.300 -0.177 0.000 0.968 207 D CA 0.817 54.778 54.000 -0.066 0.000 0.882 207 D CB 0.193 40.918 40.800 -0.124 0.000 0.918 207 D HN 0.287 nan 8.370 nan 0.000 0.503 208 N N -0.442 118.139 118.700 -0.199 0.000 2.137 208 N HA -0.128 4.612 4.740 0.000 0.000 0.190 208 N C 1.648 177.028 175.510 -0.217 0.000 1.017 208 N CA 0.930 53.759 53.050 -0.369 0.000 0.859 208 N CB -0.404 37.912 38.487 -0.285 0.000 1.002 208 N HN 0.055 nan 8.380 nan 0.000 0.428 209 S N 0.245 115.947 115.700 0.003 0.000 2.447 209 S HA -0.052 4.418 4.470 0.000 0.000 0.233 209 S C 1.403 176.019 174.600 0.027 0.000 1.006 209 S CA 0.518 58.789 58.200 0.119 0.000 0.957 209 S CB -0.206 63.237 63.200 0.404 0.000 0.773 209 S HN 0.372 nan 8.310 nan 0.000 0.507 210 N N 1.491 120.171 118.700 -0.032 0.000 2.383 210 N HA 0.137 4.877 4.740 0.000 0.000 0.192 210 N C -0.476 174.996 175.510 -0.064 0.000 1.141 210 N CA -0.037 52.996 53.050 -0.029 0.000 0.851 210 N CB -0.067 38.419 38.487 -0.001 0.000 0.976 210 N HN 0.043 nan 8.380 nan 0.000 0.465 211 S N 0.762 116.371 115.700 -0.152 0.000 2.544 211 S HA -0.020 4.450 4.470 0.000 0.000 0.290 211 S C -0.168 174.371 174.600 -0.102 0.000 1.276 211 S CA -0.341 57.745 58.200 -0.190 0.000 1.075 211 S CB 0.251 63.258 63.200 -0.321 0.000 0.849 211 S HN 0.263 nan 8.310 nan 0.000 0.494 212 L N 6.234 127.428 121.223 -0.049 0.000 2.315 212 L HA 0.431 4.771 4.340 0.000 0.000 0.283 212 L C -0.503 176.340 176.870 -0.044 0.000 1.089 212 L CA 0.367 55.197 54.840 -0.016 0.000 0.833 212 L CB -0.124 41.952 42.059 0.029 0.000 1.170 212 L HN 0.545 nan 8.230 nan 0.000 0.442 213 I N 4.177 124.727 120.570 -0.034 0.000 2.385 213 I HA 0.332 4.502 4.170 0.000 0.000 0.294 213 I C 0.053 176.189 176.117 0.032 0.000 0.988 213 I CA -0.194 61.088 61.300 -0.031 0.000 1.265 213 I CB 1.301 39.319 38.000 0.030 0.000 1.388 213 I HN 0.611 nan 8.210 nan 0.000 0.480 214 S N 4.837 120.521 115.700 -0.028 0.000 2.532 214 S HA 0.562 5.032 4.470 0.000 0.000 0.299 214 S C -0.591 174.040 174.600 0.051 0.000 1.105 214 S CA -0.642 57.559 58.200 0.001 0.000 1.018 214 S CB 2.099 65.267 63.200 -0.053 0.000 1.021 214 S HN 0.268 nan 8.310 nan 0.000 0.483 215 V N 3.457 123.457 119.914 0.142 0.000 2.409 215 V HA 0.474 4.594 4.120 0.000 0.000 0.291 215 V C -0.475 175.667 176.094 0.079 0.000 1.020 215 V CA -0.642 61.758 62.300 0.166 0.000 0.848 215 V CB 1.632 33.629 31.823 0.289 0.000 0.990 215 V HN 0.705 nan 8.190 nan 0.000 0.430 216 V N 4.997 124.956 119.914 0.075 0.000 2.398 216 V HA 0.533 4.653 4.120 0.000 0.000 0.286 216 V C -0.109 176.032 176.094 0.079 0.000 1.026 216 V CA -0.749 61.581 62.300 0.049 0.000 0.868 216 V CB 1.675 33.540 31.823 0.070 0.000 0.982 216 V HN 0.872 nan 8.190 nan 0.000 0.443 217 K N 3.774 124.204 120.400 0.051 0.000 2.463 217 K HA 0.816 5.136 4.320 0.000 0.000 0.255 217 K C -1.885 174.734 176.600 0.031 0.000 0.942 217 K CA -0.488 55.832 56.287 0.054 0.000 0.814 217 K CB 2.157 34.690 32.500 0.055 0.000 1.122 217 K HN 0.514 nan 8.250 nan 0.000 0.425 218 V N 4.638 124.569 119.914 0.027 0.000 3.000 218 V HA 0.300 4.420 4.120 0.000 0.000 0.300 218 V C -1.341 174.736 176.094 -0.027 0.000 1.251 218 V CA -0.541 61.759 62.300 0.000 0.000 0.972 218 V CB 1.890 33.718 31.823 0.008 0.000 1.065 218 V HN 1.052 nan 8.190 nan 0.000 0.431 219 N N 4.042 122.719 118.700 -0.038 0.000 2.735 219 N HA -0.182 4.558 4.740 0.000 0.000 0.248 219 N C 0.984 176.455 175.510 -0.065 0.000 1.083 219 N CA 2.115 55.130 53.050 -0.057 0.000 0.703 219 N CB -1.284 37.155 38.487 -0.081 0.000 1.005 219 N HN 2.040 nan 8.380 nan 0.000 0.550 220 G N -1.944 106.834 108.800 -0.037 0.000 2.155 220 G HA2 -0.360 3.601 3.960 0.000 0.000 0.257 220 G HA3 -0.360 3.601 3.960 0.000 0.000 0.257 220 G C -0.006 174.879 174.900 -0.025 0.000 0.983 220 G CA 1.009 46.093 45.100 -0.028 0.000 0.676 220 G HN 0.429 nan 8.290 nan 0.000 0.528 221 K N -0.174 120.208 120.400 -0.030 0.000 2.281 221 K HA 0.725 5.045 4.320 0.000 0.000 0.242 221 K C -0.080 176.579 176.600 0.098 0.000 0.971 221 K CA -0.692 55.601 56.287 0.009 0.000 0.834 221 K CB 1.988 34.401 32.500 -0.145 0.000 1.181 221 K HN 0.205 nan 8.250 nan 0.000 0.435 222 K N 1.514 122.018 120.400 0.173 0.000 2.443 222 K HA 0.552 4.873 4.320 0.000 0.000 0.252 222 K C -0.799 175.927 176.600 0.210 0.000 0.933 222 K CA -0.535 55.850 56.287 0.164 0.000 0.792 222 K CB 1.681 34.251 32.500 0.116 0.000 1.185 222 K HN 0.461 nan 8.250 nan 0.000 0.425 223 I N 3.205 123.891 120.570 0.193 0.000 2.466 223 I HA 0.235 4.405 4.170 0.000 0.000 0.289 223 I C -1.116 175.117 176.117 0.194 0.000 1.026 223 I CA -1.041 60.370 61.300 0.185 0.000 1.078 223 I CB 1.378 39.489 38.000 0.185 0.000 1.249 223 I HN 0.569 nan 8.210 nan 0.000 0.429 224 Y N 7.683 128.031 120.300 0.079 0.000 2.328 224 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 224 Y C -1.399 174.576 175.900 0.124 0.000 1.008 224 Y CA -0.638 57.512 58.100 0.083 0.000 1.129 224 Y CB 0.976 39.466 38.460 0.049 0.000 1.185 224 Y HN 0.387 nan 8.280 nan 0.000 0.476 225 L N 6.785 127.689 121.223 -0.532 0.000 2.415 225 L HA 0.462 4.803 4.340 0.000 0.000 0.268 225 L C 0.421 176.903 176.870 -0.646 0.000 0.984 225 L CA -0.531 54.048 54.840 -0.434 0.000 0.853 225 L CB 1.857 43.839 42.059 -0.128 0.000 1.215 225 L HN 1.004 nan 8.230 nan 0.000 0.419 226 G N 0.919 109.276 108.800 -0.739 0.000 3.899 226 G HA2 0.462 4.422 3.960 0.000 0.000 0.293 226 G HA3 0.462 4.422 3.960 0.000 0.000 0.293 226 G C 0.779 175.560 174.900 -0.198 0.000 1.054 226 G CA 0.250 45.093 45.100 -0.429 0.000 0.846 226 G HN 0.867 nan 8.290 nan 0.000 0.525 227 G N 1.291 109.998 108.800 -0.154 0.000 2.651 227 G HA2 -0.342 3.619 3.960 0.000 0.000 0.315 227 G HA3 -0.342 3.619 3.960 0.000 0.000 0.315 227 G C 0.273 175.014 174.900 -0.265 0.000 1.258 227 G CA 0.609 45.604 45.100 -0.175 0.000 1.002 227 G HN 0.268 nan 8.290 nan 0.000 0.551 228 D N 0.593 120.689 120.400 -0.506 0.000 2.643 228 D HA 0.406 5.046 4.640 0.000 0.000 0.244 228 D C 0.745 176.824 176.300 -0.368 0.000 1.257 228 D CA -0.488 53.241 54.000 -0.452 0.000 0.831 228 D CB 0.046 40.461 40.800 -0.641 0.000 1.043 228 D HN 0.407 nan 8.370 nan 0.000 0.488 229 L N 2.293 123.358 121.223 -0.264 0.000 2.653 229 L HA -0.002 4.338 4.340 0.000 0.000 0.288 229 L C 0.300 177.075 176.870 -0.158 0.000 1.243 229 L CA 0.738 55.465 54.840 -0.188 0.000 0.906 229 L CB 0.281 42.256 42.059 -0.141 0.000 1.154 229 L HN 0.109 nan 8.230 nan 0.000 0.498 230 D N 1.684 122.029 120.400 -0.092 0.000 2.533 230 D HA 0.254 4.894 4.640 0.000 0.000 0.247 230 D C -0.212 176.047 176.300 -0.069 0.000 1.056 230 D CA -0.656 53.314 54.000 -0.050 0.000 1.054 230 D CB 0.730 41.584 40.800 0.090 0.000 1.400 230 D HN 0.314 nan 8.370 nan 0.000 0.533 231 N N -0.813 117.832 118.700 -0.092 0.000 2.235 231 N HA 0.107 4.847 4.740 0.000 0.000 0.209 231 N C 0.849 176.279 175.510 -0.133 0.000 1.122 231 N CA -0.002 52.987 53.050 -0.102 0.000 0.845 231 N CB 0.258 38.676 38.487 -0.114 0.000 1.004 231 N HN 0.275 nan 8.380 nan 0.000 0.499 232 V N 0.082 119.888 119.914 -0.181 0.000 2.407 232 V HA -0.166 3.954 4.120 0.000 0.000 0.248 232 V C 0.979 176.772 176.094 -0.503 0.000 1.055 232 V CA 1.369 63.405 62.300 -0.441 0.000 1.049 232 V CB -0.498 30.846 31.823 -0.798 0.000 0.662 232 V HN 0.519 nan 8.190 nan 0.000 0.455 233 H N -0.659 118.391 119.070 -0.033 0.000 2.488 233 H HA 0.367 4.923 4.556 0.000 0.000 0.294 233 H C 1.706 177.027 175.328 -0.013 0.000 1.088 233 H CA 0.715 56.758 56.048 -0.008 0.000 1.086 233 H CB 0.324 30.114 29.762 0.046 0.000 1.569 233 H HN 0.475 nan 8.280 nan 0.000 0.548 234 G N 0.833 109.643 108.800 0.017 0.000 2.143 234 G HA2 -0.369 3.591 3.960 0.000 0.000 0.249 234 G HA3 -0.369 3.591 3.960 0.000 0.000 0.249 234 G C 1.448 176.356 174.900 0.012 0.000 0.981 234 G CA 0.537 45.636 45.100 -0.002 0.000 0.665 234 G HN 0.557 nan 8.290 nan 0.000 0.528 235 A N -0.046 122.808 122.820 0.056 0.000 1.930 235 A HA 0.142 4.462 4.320 0.000 0.000 0.217 235 A C 2.004 179.647 177.584 0.099 0.000 1.175 235 A CA 2.088 54.211 52.037 0.144 0.000 0.627 235 A CB -0.292 18.822 19.000 0.190 0.000 0.815 235 A HN 0.618 nan 8.150 nan 0.000 0.443 236 E N -0.057 120.089 120.200 -0.091 0.000 2.072 236 E HA -0.175 4.175 4.350 0.000 0.000 0.191 236 E C 1.378 178.032 176.600 0.091 0.000 0.985 236 E CA 1.126 57.392 56.400 -0.222 0.000 0.801 236 E CB -0.210 29.210 29.700 -0.466 0.000 0.750 236 E HN 0.525 nan 8.360 nan 0.000 0.452 237 D N 0.676 121.094 120.400 0.030 0.000 2.149 237 D HA -0.172 4.468 4.640 0.000 0.000 0.198 237 D C 1.815 178.121 176.300 0.009 0.000 0.990 237 D CA 1.087 55.108 54.000 0.035 0.000 0.839 237 D CB -0.099 40.698 40.800 -0.005 0.000 0.948 237 D HN 0.102 nan 8.370 nan 0.000 0.460 238 K N -0.423 119.944 120.400 -0.055 0.000 2.044 238 K HA -0.116 4.204 4.320 0.000 0.000 0.204 238 K C 1.841 178.300 176.600 -0.235 0.000 1.049 238 K CA 0.841 57.002 56.287 -0.210 0.000 0.945 238 K CB -0.036 32.226 32.500 -0.396 0.000 0.724 238 K HN 0.097 nan 8.250 nan 0.000 0.440 239 Y N 0.178 120.538 120.300 0.101 0.000 2.490 239 Y HA 0.155 4.705 4.550 0.000 0.000 0.285 239 Y C 2.220 178.185 175.900 0.109 0.000 1.117 239 Y CA 0.639 58.804 58.100 0.107 0.000 1.262 239 Y CB -0.435 38.096 38.460 0.117 0.000 1.043 239 Y HN 0.221 nan 8.280 nan 0.000 0.553 240 G N 1.618 110.627 108.800 0.349 0.000 2.553 240 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 240 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 240 G C -0.585 174.285 174.900 -0.051 0.000 1.195 240 G CA 1.090 46.241 45.100 0.086 0.000 0.779 240 G HN 0.271 nan 8.290 nan 0.000 0.577 241 P HA 0.026 nan 4.420 nan 0.000 0.220 241 P C 1.949 179.250 177.300 0.001 0.000 1.148 241 P CA 0.644 63.735 63.100 -0.015 0.000 0.803 241 P CB -0.070 31.628 31.700 -0.003 0.000 0.782 242 L N -1.700 119.541 121.223 0.030 0.000 2.131 242 L HA -0.060 4.280 4.340 0.000 0.000 0.206 242 L C 2.358 179.253 176.870 0.041 0.000 1.087 242 L CA 1.055 55.954 54.840 0.098 0.000 0.767 242 L CB -0.634 41.559 42.059 0.223 0.000 0.917 242 L HN -0.096 nan 8.230 nan 0.000 0.441 243 I N -0.658 119.826 120.570 -0.143 0.000 2.233 243 I HA -0.049 4.121 4.170 0.000 0.000 0.243 243 I C 1.591 177.646 176.117 -0.102 0.000 1.093 243 I CA 0.884 62.032 61.300 -0.253 0.000 1.380 243 I CB -0.662 37.127 38.000 -0.351 0.000 1.067 243 I HN 0.391 nan 8.210 nan 0.000 0.413 244 G N 0.889 109.617 108.800 -0.121 0.000 2.601 244 G HA2 -0.355 3.605 3.960 0.000 0.000 0.252 244 G HA3 -0.355 3.605 3.960 0.000 0.000 0.252 244 G C -0.099 174.732 174.900 -0.115 0.000 1.294 244 G CA 0.005 45.050 45.100 -0.093 0.000 0.912 244 G HN 0.355 nan 8.290 nan 0.000 0.574 245 K N 0.122 120.480 120.400 -0.069 0.000 2.416 245 K HA 0.495 4.815 4.320 0.000 0.000 0.283 245 K C 0.640 177.219 176.600 -0.036 0.000 1.037 245 K CA 0.430 56.680 56.287 -0.062 0.000 0.995 245 K CB 0.631 33.110 32.500 -0.035 0.000 0.938 245 K HN 1.681 nan 8.250 nan 0.000 0.475 246 V N 0.223 120.112 119.914 -0.042 0.000 3.155 246 V HA 0.498 4.618 4.120 0.000 0.000 0.313 246 V C -0.005 176.106 176.094 0.028 0.000 1.162 246 V CA -0.462 61.846 62.300 0.014 0.000 1.048 246 V CB 2.119 33.960 31.823 0.030 0.000 1.092 246 V HN 0.808 nan 8.190 nan 0.000 0.447 247 D N 0.154 120.607 120.400 0.088 0.000 2.290 247 D HA 0.171 4.811 4.640 0.000 0.000 0.224 247 D C 0.189 176.469 176.300 -0.034 0.000 0.967 247 D CA 0.973 55.041 54.000 0.112 0.000 0.893 247 D CB 0.601 41.612 40.800 0.351 0.000 1.037 247 D HN 0.389 nan 8.370 nan 0.000 0.477 248 L N 1.408 122.569 121.223 -0.103 0.000 2.333 248 L HA 0.454 4.795 4.340 0.000 0.000 0.280 248 L C -1.004 175.851 176.870 -0.024 0.000 1.004 248 L CA -0.505 54.172 54.840 -0.272 0.000 0.820 248 L CB 1.551 43.187 42.059 -0.706 0.000 1.247 248 L HN -0.144 nan 8.230 nan 0.000 0.416 249 M N 5.140 124.752 119.600 0.020 0.000 2.181 249 M HA 0.346 4.826 4.480 0.000 0.000 0.323 249 M C -0.803 175.629 176.300 0.220 0.000 1.004 249 M CA -0.619 54.809 55.300 0.214 0.000 0.941 249 M CB 1.219 33.930 32.600 0.185 0.000 1.579 249 M HN 0.801 nan 8.290 nan 0.000 0.427 250 K N 4.100 124.681 120.400 0.301 0.000 2.379 250 K HA 0.122 4.442 4.320 0.000 0.000 0.284 250 K C -0.829 175.995 176.600 0.372 0.000 1.044 250 K CA -0.302 56.137 56.287 0.253 0.000 0.974 250 K CB 0.527 33.200 32.500 0.287 0.000 0.962 250 K HN 0.571 nan 8.250 nan 0.000 0.474 251 F N 3.929 123.958 119.950 0.131 0.000 2.602 251 F HA -0.014 4.513 4.527 0.000 0.000 0.367 251 F C 0.552 176.442 175.800 0.150 0.000 1.126 251 F CA 0.090 58.186 58.000 0.160 0.000 1.321 251 F CB 0.269 39.333 39.000 0.107 0.000 1.094 251 F HN 0.557 nan 8.300 nan 0.000 0.594 252 N N 4.238 122.888 118.700 -0.084 0.000 2.513 252 N HA 0.042 4.782 4.740 0.000 0.000 0.268 252 N C 0.135 175.570 175.510 -0.126 0.000 1.180 252 N CA 0.325 53.321 53.050 -0.090 0.000 0.948 252 N CB -0.145 38.267 38.487 -0.125 0.000 1.083 252 N HN 0.785 nan 8.380 nan 0.000 0.455 253 H N 2.070 120.987 119.070 -0.255 0.000 2.770 253 H HA -0.270 4.286 4.556 0.000 0.000 0.309 253 H C 0.091 175.305 175.328 -0.191 0.000 1.206 253 H CA 0.830 56.722 56.048 -0.260 0.000 1.147 253 H CB -0.942 28.748 29.762 -0.120 0.000 1.422 253 H HN 0.842 nan 8.280 nan 0.000 0.420 254 H N -2.213 116.883 119.070 0.043 0.000 4.884 254 H HA -0.293 4.263 4.556 0.000 0.000 0.061 254 H C 1.413 176.809 175.328 0.113 0.000 0.590 254 H CA 2.535 58.557 56.048 -0.043 0.000 0.961 254 H CB -1.497 28.060 29.762 -0.341 0.000 0.443 254 H HN 0.919 nan 8.280 nan 0.000 0.794 255 H N -0.262 118.998 119.070 0.316 0.000 3.770 255 H HA 0.262 4.818 4.556 0.000 0.000 0.264 255 H C -0.338 175.156 175.328 0.277 0.000 1.164 255 H CA 0.180 56.452 56.048 0.373 0.000 1.158 255 H CB 0.512 30.391 29.762 0.195 0.000 1.653 255 H HN 0.196 nan 8.280 nan 0.000 0.795 256 D N 2.975 123.470 120.400 0.157 0.000 2.383 256 D HA 0.047 4.687 4.640 0.000 0.000 0.252 256 D C 1.363 177.656 176.300 -0.011 0.000 1.166 256 D CA 0.737 54.811 54.000 0.122 0.000 0.879 256 D CB 1.612 42.376 40.800 -0.060 0.000 1.164 256 D HN 0.417 nan 8.370 nan 0.000 0.462 257 T N 0.362 114.911 114.554 -0.009 0.000 3.044 257 T HA 0.059 4.409 4.350 0.000 0.000 0.260 257 T C 1.368 176.021 174.700 -0.079 0.000 1.019 257 T CA -0.388 61.609 62.100 -0.172 0.000 0.921 257 T CB -0.058 68.576 68.868 -0.390 0.000 1.053 257 T HN 0.218 nan 8.240 nan 0.000 0.533 258 N N 2.328 121.025 118.700 -0.004 0.000 2.080 258 N HA 0.016 4.757 4.740 0.000 0.000 0.189 258 N C 1.418 176.915 175.510 -0.022 0.000 1.036 258 N CA 1.250 54.301 53.050 0.002 0.000 0.846 258 N CB 0.003 38.520 38.487 0.051 0.000 1.015 258 N HN 0.483 nan 8.380 nan 0.000 0.423 259 K N -1.437 118.964 120.400 0.001 0.000 2.438 259 K HA 0.329 4.649 4.320 0.000 0.000 0.206 259 K C -0.346 176.234 176.600 -0.033 0.000 1.081 259 K CA -0.157 56.115 56.287 -0.025 0.000 1.053 259 K CB 1.179 33.685 32.500 0.010 0.000 0.908 259 K HN -0.070 nan 8.250 nan 0.000 0.556 260 S N 0.658 116.329 115.700 -0.048 0.000 2.667 260 S HA 0.264 4.734 4.470 0.000 0.000 0.292 260 S C -0.445 174.043 174.600 -0.186 0.000 1.126 260 S CA -0.834 57.290 58.200 -0.126 0.000 0.881 260 S CB 1.209 64.343 63.200 -0.110 0.000 1.132 260 S HN 0.266 nan 8.310 nan 0.000 0.492 261 N N 0.700 119.271 118.700 -0.215 0.000 2.721 261 N HA -0.142 4.598 4.740 0.000 0.000 0.249 261 N C -0.331 175.261 175.510 0.136 0.000 1.072 261 N CA 0.827 53.829 53.050 -0.080 0.000 0.710 261 N CB -1.716 36.486 38.487 -0.476 0.000 0.993 261 N HN 0.590 nan 8.380 nan 0.000 0.547 262 T N 0.616 115.210 114.554 0.067 0.000 2.903 262 T HA -0.085 4.266 4.350 0.000 0.000 0.299 262 T C 1.749 176.536 174.700 0.145 0.000 1.041 262 T CA 0.414 62.561 62.100 0.078 0.000 1.138 262 T CB 0.569 69.451 68.868 0.023 0.000 1.040 262 T HN 0.187 nan 8.240 nan 0.000 0.524 263 K N 2.737 123.141 120.400 0.008 0.000 2.063 263 K HA -0.150 4.170 4.320 0.000 0.000 0.208 263 K C 1.716 178.386 176.600 0.117 0.000 1.048 263 K CA 1.597 57.835 56.287 -0.081 0.000 0.928 263 K CB -0.002 32.233 32.500 -0.442 0.000 0.713 263 K HN 0.554 nan 8.250 nan 0.000 0.442 264 D N 0.215 120.669 120.400 0.091 0.000 2.182 264 D HA -0.161 4.479 4.640 0.000 0.000 0.201 264 D C 1.591 177.976 176.300 0.142 0.000 0.986 264 D CA 0.883 54.947 54.000 0.107 0.000 0.847 264 D CB -0.171 40.676 40.800 0.078 0.000 0.942 264 D HN 0.081 nan 8.370 nan 0.000 0.467 265 F N 1.211 121.173 119.950 0.021 0.000 2.113 265 F HA -0.144 4.383 4.527 0.000 0.000 0.297 265 F C 2.095 177.902 175.800 0.011 0.000 1.103 265 F CA 0.822 58.817 58.000 -0.008 0.000 1.248 265 F CB -0.044 38.940 39.000 -0.028 0.000 0.999 265 F HN -0.153 nan 8.300 nan 0.000 0.475 266 I N 0.522 121.191 120.570 0.165 0.000 2.226 266 I HA -0.281 3.889 4.170 0.000 0.000 0.245 266 I C 2.169 178.311 176.117 0.041 0.000 1.100 266 I CA 1.490 62.871 61.300 0.134 0.000 1.374 266 I CB -1.442 36.809 38.000 0.417 0.000 1.057 266 I HN 0.206 nan 8.210 nan 0.000 0.413 267 K N 0.369 120.833 120.400 0.107 0.000 2.155 267 K HA -0.100 4.220 4.320 0.000 0.000 0.203 267 K C 1.905 178.476 176.600 -0.047 0.000 1.052 267 K CA 0.725 57.038 56.287 0.044 0.000 0.948 267 K CB -0.082 32.483 32.500 0.108 0.000 0.728 267 K HN 0.292 nan 8.250 nan 0.000 0.448 268 N N 1.136 119.779 118.700 -0.096 0.000 2.069 268 N HA -0.130 4.610 4.740 0.000 0.000 0.191 268 N C 1.737 177.113 175.510 -0.224 0.000 1.031 268 N CA 1.180 54.135 53.050 -0.158 0.000 0.852 268 N CB -0.064 38.309 38.487 -0.191 0.000 1.018 268 N HN 0.165 nan 8.380 nan 0.000 0.423 269 L N -0.098 120.921 121.223 -0.339 0.000 2.270 269 L HA 0.087 4.427 4.340 0.000 0.000 0.210 269 L C 0.929 177.695 176.870 -0.173 0.000 1.104 269 L CA 0.088 54.736 54.840 -0.321 0.000 0.804 269 L CB -0.422 41.339 42.059 -0.497 0.000 0.937 269 L HN -0.049 nan 8.230 nan 0.000 0.450 270 S N 0.873 116.493 115.700 -0.133 0.000 3.280 270 S HA -0.085 4.386 4.470 0.000 0.000 0.349 270 S C -1.998 172.554 174.600 -0.079 0.000 0.936 270 S CA -0.488 57.656 58.200 -0.093 0.000 1.301 270 S CB -0.803 62.349 63.200 -0.081 0.000 0.907 270 S HN 0.227 nan 8.310 nan 0.000 0.516 271 P HA 0.232 nan 4.420 nan 0.000 0.274 271 P C 0.762 178.026 177.300 -0.059 0.000 1.231 271 P CA -0.194 62.873 63.100 -0.055 0.000 0.790 271 P CB 1.063 32.738 31.700 -0.041 0.000 0.951 272 S N 1.507 117.176 115.700 -0.051 0.000 2.470 272 S HA 0.069 4.539 4.470 0.000 0.000 0.225 272 S C 0.615 175.164 174.600 -0.086 0.000 1.006 272 S CA 0.248 58.416 58.200 -0.054 0.000 0.934 272 S CB -0.410 62.782 63.200 -0.012 0.000 0.778 272 S HN 0.423 nan 8.310 nan 0.000 0.517 273 L N 0.707 121.850 121.223 -0.134 0.000 2.438 273 L HA 0.635 4.975 4.340 0.000 0.000 0.270 273 L C -1.609 175.163 176.870 -0.164 0.000 0.972 273 L CA -0.831 53.899 54.840 -0.184 0.000 0.831 273 L CB 1.834 43.694 42.059 -0.332 0.000 1.273 273 L HN 0.164 nan 8.230 nan 0.000 0.405 274 I N 5.417 125.918 120.570 -0.114 0.000 2.354 274 I HA 0.463 4.633 4.170 0.000 0.000 0.292 274 I C -0.696 175.334 176.117 -0.144 0.000 0.989 274 I CA -0.888 60.371 61.300 -0.068 0.000 1.188 274 I CB 1.864 39.860 38.000 -0.006 0.000 1.342 274 I HN 0.285 nan 8.210 nan 0.000 0.457 275 V N 6.628 126.431 119.914 -0.186 0.000 2.370 275 V HA 0.287 4.407 4.120 0.000 0.000 0.283 275 V C -0.122 175.867 176.094 -0.176 0.000 1.023 275 V CA -0.618 61.500 62.300 -0.303 0.000 0.857 275 V CB 1.424 32.793 31.823 -0.757 0.000 0.985 275 V HN 0.685 nan 8.190 nan 0.000 0.443 276 Q N 2.120 121.851 119.800 -0.115 0.000 2.278 276 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 276 Q C 0.180 176.200 176.000 0.033 0.000 0.928 276 Q CA -0.450 55.364 55.803 0.018 0.000 0.932 276 Q CB 1.656 30.399 28.738 0.009 0.000 1.221 276 Q HN 0.874 nan 8.270 nan 0.000 0.434 277 T N -0.913 113.718 114.554 0.128 0.000 3.855 277 T HA 0.381 4.731 4.350 0.000 0.000 0.306 277 T C -0.080 174.756 174.700 0.227 0.000 1.575 277 T CA -0.415 61.795 62.100 0.182 0.000 1.214 277 T CB 0.002 69.022 68.868 0.253 0.000 1.262 277 T HN 0.348 nan 8.240 nan 0.000 0.883 278 S N 1.149 116.929 115.700 0.133 0.000 2.578 278 S HA 0.369 4.839 4.470 0.000 0.000 0.272 278 S C -0.653 173.990 174.600 0.072 0.000 1.145 278 S CA -0.554 57.712 58.200 0.110 0.000 0.835 278 S CB 1.393 64.724 63.200 0.219 0.000 1.104 278 S HN 0.578 nan 8.310 nan 0.000 0.458 279 D N 0.959 121.385 120.400 0.043 0.000 2.349 279 D HA 0.202 4.842 4.640 0.000 0.000 0.214 279 D C 0.551 176.867 176.300 0.026 0.000 1.063 279 D CA 0.036 54.053 54.000 0.027 0.000 0.847 279 D CB 0.284 41.089 40.800 0.009 0.000 0.933 279 D HN 0.236 nan 8.370 nan 0.000 0.513 280 S N 0.028 115.754 115.700 0.044 0.000 2.525 280 S HA 0.450 4.920 4.470 0.000 0.000 0.290 280 S C -0.106 174.550 174.600 0.092 0.000 1.152 280 S CA -0.760 57.450 58.200 0.016 0.000 1.072 280 S CB 0.497 63.571 63.200 -0.210 0.000 1.027 280 S HN 0.033 nan 8.310 nan 0.000 0.500 281 L N 4.328 125.615 121.223 0.107 0.000 2.479 281 L HA 0.342 4.682 4.340 0.000 0.000 0.270 281 L C -1.993 174.983 176.870 0.177 0.000 1.236 281 L CA -1.171 53.735 54.840 0.111 0.000 0.823 281 L CB -0.774 41.350 42.059 0.109 0.000 1.098 281 L HN 0.527 nan 8.230 nan 0.000 0.500 282 P HA -0.097 nan 4.420 nan 0.000 0.263 282 P C -1.179 176.250 177.300 0.215 0.000 1.175 282 P CA 0.484 63.699 63.100 0.191 0.000 0.761 282 P CB 0.181 31.932 31.700 0.087 0.000 0.794 283 W N 5.314 126.622 121.300 0.013 0.000 2.900 283 W HA 0.478 5.138 4.660 0.000 0.000 0.336 283 W C -1.405 175.100 176.519 -0.024 0.000 1.064 283 W CA -0.693 56.622 57.345 -0.050 0.000 1.237 283 W CB 1.812 31.146 29.460 -0.210 0.000 1.391 283 W HN 0.227 nan 8.180 nan 0.000 0.468 284 K N 6.253 126.460 120.400 -0.321 0.000 2.731 284 K HA 0.119 4.439 4.320 0.000 0.000 0.257 284 K C -0.207 176.159 176.600 -0.391 0.000 1.032 284 K CA -0.261 55.913 56.287 -0.188 0.000 0.983 284 K CB 0.214 32.654 32.500 -0.099 0.000 1.248 284 K HN 0.562 nan 8.250 nan 0.000 0.484 285 N N 1.961 120.466 118.700 -0.325 0.000 2.705 285 N HA -0.204 4.536 4.740 0.000 0.000 0.255 285 N C -0.022 175.094 175.510 -0.658 0.000 1.008 285 N CA 1.731 54.598 53.050 -0.304 0.000 0.742 285 N CB -1.152 37.242 38.487 -0.155 0.000 0.906 285 N HN 1.126 nan 8.380 nan 0.000 0.541 286 G N -2.544 105.286 108.800 -1.616 0.000 2.498 286 G HA2 -0.104 3.856 3.960 0.000 0.000 0.651 286 G HA3 -0.104 3.856 3.960 0.000 0.000 0.651 286 G C -0.489 173.450 174.900 -1.601 0.000 1.284 286 G CA -0.472 43.532 45.100 -1.827 0.000 0.950 286 G HN 0.473 nan 8.290 nan 0.000 0.511 287 V N 1.119 120.529 119.914 -0.840 0.000 2.599 287 V HA 0.215 4.335 4.120 0.000 0.000 0.300 287 V C 0.789 176.725 176.094 -0.262 0.000 1.034 287 V CA 0.872 62.976 62.300 -0.327 0.000 1.115 287 V CB 1.457 33.227 31.823 -0.089 0.000 0.934 287 V HN 0.723 nan 8.190 nan 0.000 0.485 288 D N 3.653 123.969 120.400 -0.140 0.000 2.517 288 D HA 0.098 4.738 4.640 0.000 0.000 0.220 288 D C 1.400 177.730 176.300 0.050 0.000 1.158 288 D CA 0.423 54.392 54.000 -0.051 0.000 0.992 288 D CB 0.653 41.447 40.800 -0.011 0.000 1.058 288 D HN 0.688 nan 8.370 nan 0.000 0.516 289 S N 2.138 117.845 115.700 0.012 0.000 2.383 289 S HA -0.212 4.258 4.470 0.000 0.000 0.227 289 S C 1.784 176.436 174.600 0.086 0.000 1.026 289 S CA 0.804 59.030 58.200 0.044 0.000 0.981 289 S CB -0.131 63.075 63.200 0.010 0.000 0.818 289 S HN 0.471 nan 8.310 nan 0.000 0.472 290 E N 0.708 120.955 120.200 0.078 0.000 2.097 290 E HA -0.248 4.102 4.350 0.000 0.000 0.196 290 E C 1.844 178.548 176.600 0.173 0.000 1.000 290 E CA 1.600 58.058 56.400 0.097 0.000 0.804 290 E CB -0.521 29.213 29.700 0.057 0.000 0.740 290 E HN 0.737 nan 8.360 nan 0.000 0.454 291 Y N -0.346 119.999 120.300 0.075 0.000 2.220 291 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 291 Y C 2.093 178.124 175.900 0.219 0.000 1.129 291 Y CA 1.432 59.620 58.100 0.145 0.000 1.161 291 Y CB -0.044 38.482 38.460 0.111 0.000 0.997 291 Y HN -0.053 nan 8.280 nan 0.000 0.522 292 V N 0.829 120.949 119.914 0.344 0.000 2.332 292 V HA -0.362 3.758 4.120 0.000 0.000 0.248 292 V C 2.112 178.286 176.094 0.132 0.000 1.055 292 V CA 2.245 64.674 62.300 0.216 0.000 1.038 292 V CB -0.984 30.920 31.823 0.135 0.000 0.651 292 V HN 0.503 nan 8.190 nan 0.000 0.450 293 N N -0.751 118.023 118.700 0.124 0.000 2.120 293 N HA -0.265 4.475 4.740 0.000 0.000 0.188 293 N C 1.595 177.158 175.510 0.087 0.000 1.024 293 N CA 2.057 55.157 53.050 0.084 0.000 0.852 293 N CB -0.432 38.103 38.487 0.080 0.000 1.003 293 N HN 0.604 nan 8.380 nan 0.000 0.424 294 W N 0.869 122.120 121.300 -0.082 0.000 2.338 294 W HA -0.049 4.612 4.660 0.000 0.000 0.304 294 W C 1.734 178.162 176.519 -0.151 0.000 1.212 294 W CA 1.282 58.544 57.345 -0.137 0.000 1.264 294 W CB -0.324 29.004 29.460 -0.220 0.000 1.142 294 W HN 0.105 nan 8.180 nan 0.000 0.512 295 L N 0.536 121.719 121.223 -0.065 0.000 2.017 295 L HA -0.229 4.111 4.340 0.000 0.000 0.208 295 L C 2.509 179.252 176.870 -0.211 0.000 1.073 295 L CA 1.773 56.489 54.840 -0.207 0.000 0.745 295 L CB -0.937 41.114 42.059 -0.012 0.000 0.894 295 L HN -0.094 nan 8.230 nan 0.000 0.432 296 K N 0.184 120.516 120.400 -0.112 0.000 2.032 296 K HA -0.211 4.109 4.320 0.000 0.000 0.209 296 K C 1.988 178.506 176.600 -0.138 0.000 1.048 296 K CA 1.609 57.837 56.287 -0.097 0.000 0.927 296 K CB -0.154 32.318 32.500 -0.046 0.000 0.712 296 K HN 0.316 nan 8.250 nan 0.000 0.441 297 E N 0.328 120.430 120.200 -0.165 0.000 2.160 297 E HA -0.171 4.180 4.350 0.000 0.000 0.195 297 E C 1.665 178.113 176.600 -0.253 0.000 0.991 297 E CA 0.928 57.220 56.400 -0.180 0.000 0.810 297 E CB 0.068 29.669 29.700 -0.165 0.000 0.742 297 E HN 0.244 nan 8.360 nan 0.000 0.466 298 R N -0.528 119.741 120.500 -0.385 0.000 2.310 298 R HA 0.092 4.432 4.340 0.000 0.000 0.202 298 R C 1.100 177.247 176.300 -0.255 0.000 0.933 298 R CA 0.641 56.504 56.100 -0.395 0.000 1.054 298 R CB 0.516 30.437 30.300 -0.632 0.000 0.985 298 R HN 0.223 nan 8.270 nan 0.000 0.489 299 G N 2.054 110.737 108.800 -0.194 0.000 2.147 299 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 299 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 299 G C 0.100 174.929 174.900 -0.120 0.000 1.005 299 G CA -0.140 44.882 45.100 -0.131 0.000 0.713 299 G HN 0.290 nan 8.290 nan 0.000 0.515 300 I N 1.055 121.539 120.570 -0.144 0.000 2.312 300 I HA 0.276 4.446 4.170 0.000 0.000 0.291 300 I C 0.846 176.913 176.117 -0.083 0.000 1.031 300 I CA -0.541 60.692 61.300 -0.112 0.000 1.293 300 I CB 1.146 39.072 38.000 -0.123 0.000 1.403 300 I HN 0.215 nan 8.210 nan 0.000 0.484 301 E N 6.982 127.140 120.200 -0.069 0.000 2.398 301 E HA 0.187 4.537 4.350 0.000 0.000 0.263 301 E C -0.314 176.246 176.600 -0.067 0.000 1.046 301 E CA -0.280 56.086 56.400 -0.057 0.000 0.908 301 E CB 0.917 30.589 29.700 -0.048 0.000 0.963 301 E HN 0.451 nan 8.360 nan 0.000 0.431 302 R N 4.470 124.934 120.500 -0.059 0.000 2.515 302 R HA 0.347 4.687 4.340 0.000 0.000 0.291 302 R C -1.274 174.989 176.300 -0.061 0.000 1.046 302 R CA -0.543 55.508 56.100 -0.081 0.000 0.914 302 R CB 0.602 30.848 30.300 -0.089 0.000 1.191 302 R HN 0.608 nan 8.270 nan 0.000 0.435 303 I N 0.450 120.980 120.570 -0.068 0.000 2.689 303 I HA 0.547 4.717 4.170 0.000 0.000 0.299 303 I C -1.120 174.965 176.117 -0.053 0.000 1.059 303 I CA -1.091 60.188 61.300 -0.035 0.000 1.055 303 I CB 2.486 40.496 38.000 0.017 0.000 1.243 303 I HN 0.412 nan 8.210 nan 0.000 0.425 304 N N 3.455 122.141 118.700 -0.024 0.000 2.422 304 N HA 0.557 5.297 4.740 0.000 0.000 0.266 304 N C -0.302 175.207 175.510 -0.001 0.000 1.007 304 N CA -0.451 52.593 53.050 -0.011 0.000 0.941 304 N CB 1.808 40.302 38.487 0.012 0.000 1.115 304 N HN 0.839 nan 8.380 nan 0.000 0.492 305 A N 2.072 124.888 122.820 -0.007 0.000 2.990 305 A HA 0.556 4.877 4.320 0.000 0.000 0.282 305 A C -0.161 177.454 177.584 0.051 0.000 1.688 305 A CA -0.314 51.739 52.037 0.026 0.000 1.391 305 A CB -0.632 18.393 19.000 0.042 0.000 1.112 305 A HN 0.630 nan 8.150 nan 0.000 0.588 306 A N 0.823 123.671 122.820 0.047 0.000 2.422 306 A HA 0.855 5.175 4.320 0.000 0.000 0.302 306 A C -0.325 177.295 177.584 0.061 0.000 1.041 306 A CA -0.154 51.914 52.037 0.050 0.000 0.708 306 A CB 1.557 20.582 19.000 0.040 0.000 1.257 306 A HN 1.315 nan 8.150 nan 0.000 0.414 307 S N 0.476 116.217 115.700 0.069 0.000 2.565 307 S HA 0.437 4.907 4.470 0.000 0.000 0.274 307 S C -0.398 174.244 174.600 0.071 0.000 1.144 307 S CA -0.518 57.734 58.200 0.087 0.000 0.849 307 S CB 1.085 64.365 63.200 0.133 0.000 1.103 307 S HN 0.605 nan 8.310 nan 0.000 0.455 308 K N 1.460 121.898 120.400 0.062 0.000 2.354 308 K HA 0.211 4.531 4.320 0.000 0.000 0.194 308 K C -0.158 176.448 176.600 0.009 0.000 1.038 308 K CA 0.149 56.458 56.287 0.037 0.000 1.052 308 K CB 0.229 32.747 32.500 0.030 0.000 0.861 308 K HN 0.488 nan 8.250 nan 0.000 0.535 309 D N -0.346 120.063 120.400 0.015 0.000 2.379 309 D HA 0.066 4.706 4.640 0.000 0.000 0.218 309 D C -0.116 175.987 176.300 -0.327 0.000 1.006 309 D CA 0.649 54.569 54.000 -0.132 0.000 0.893 309 D CB 0.389 41.149 40.800 -0.066 0.000 1.019 309 D HN 0.038 nan 8.370 nan 0.000 0.503 310 Y N 0.679 121.001 120.300 0.037 0.000 2.462 310 Y HA 0.219 4.769 4.550 0.000 0.000 0.346 310 Y C 0.896 176.814 175.900 0.030 0.000 0.976 310 Y CA -0.958 57.166 58.100 0.040 0.000 1.044 310 Y CB 1.845 40.331 38.460 0.042 0.000 1.230 310 Y HN -0.328 nan 8.280 nan 0.000 0.455 311 D N 1.475 121.979 120.400 0.174 0.000 2.264 311 D HA 0.093 4.733 4.640 0.000 0.000 0.208 311 D C 0.173 176.525 176.300 0.087 0.000 0.966 311 D CA 1.106 55.164 54.000 0.097 0.000 0.864 311 D CB 0.349 41.184 40.800 0.059 0.000 0.933 311 D HN 0.507 nan 8.370 nan 0.000 0.499 312 A N -0.774 122.105 122.820 0.099 0.000 2.594 312 A HA 0.496 4.816 4.320 0.000 0.000 0.295 312 A C -0.742 176.855 177.584 0.022 0.000 1.071 312 A CA -0.618 51.461 52.037 0.070 0.000 0.685 312 A CB 1.439 20.471 19.000 0.054 0.000 1.285 312 A HN -0.118 nan 8.150 nan 0.000 0.405 313 T N 1.647 116.226 114.554 0.042 0.000 2.728 313 T HA 0.505 4.855 4.350 0.000 0.000 0.296 313 T C -0.387 174.244 174.700 -0.116 0.000 0.940 313 T CA -0.063 61.993 62.100 -0.074 0.000 1.013 313 T CB 0.376 69.239 68.868 -0.008 0.000 0.912 313 T HN 0.569 nan 8.240 nan 0.000 0.484 314 V N 5.147 124.846 119.914 -0.359 0.000 2.417 314 V HA 0.512 4.632 4.120 0.000 0.000 0.291 314 V C -0.579 175.167 176.094 -0.580 0.000 1.024 314 V CA -0.962 61.114 62.300 -0.373 0.000 0.861 314 V CB 0.799 32.377 31.823 -0.409 0.000 0.985 314 V HN 0.744 nan 8.190 nan 0.000 0.436 315 F N 1.964 121.971 119.950 0.094 0.000 2.420 315 F HA 0.444 4.971 4.527 0.000 0.000 0.342 315 F C 0.439 176.322 175.800 0.140 0.000 1.113 315 F CA -0.712 57.382 58.000 0.158 0.000 1.059 315 F CB 1.065 40.240 39.000 0.291 0.000 1.128 315 F HN 0.397 nan 8.300 nan 0.000 0.475 316 D N 3.470 124.040 120.400 0.284 0.000 2.317 316 D HA 0.272 4.912 4.640 0.000 0.000 0.252 316 D C -0.440 175.968 176.300 0.181 0.000 1.174 316 D CA -0.058 54.051 54.000 0.183 0.000 0.866 316 D CB 0.614 41.480 40.800 0.110 0.000 1.127 316 D HN 0.363 nan 8.370 nan 0.000 0.467 317 I N 5.032 125.665 120.570 0.104 0.000 2.282 317 I HA 0.283 4.453 4.170 0.000 0.000 0.290 317 I C 0.718 176.750 176.117 -0.141 0.000 1.090 317 I CA -0.422 60.832 61.300 -0.077 0.000 1.231 317 I CB 0.392 38.402 38.000 0.016 0.000 1.434 317 I HN 0.060 nan 8.210 nan 0.000 0.487 318 R N 4.134 124.512 120.500 -0.202 0.000 2.787 318 R HA 0.448 4.788 4.340 0.000 0.000 0.271 318 R C 0.805 177.000 176.300 -0.175 0.000 0.993 318 R CA -0.986 55.031 56.100 -0.137 0.000 0.993 318 R CB 1.480 31.733 30.300 -0.078 0.000 1.155 318 R HN 0.314 nan 8.270 nan 0.000 0.486 319 K N 0.653 120.986 120.400 -0.112 0.000 2.127 319 K HA -0.205 4.115 4.320 0.000 0.000 0.208 319 K C 0.729 177.273 176.600 -0.094 0.000 1.047 319 K CA 1.775 58.005 56.287 -0.095 0.000 0.927 319 K CB 0.006 32.471 32.500 -0.060 0.000 0.716 319 K HN 0.498 nan 8.250 nan 0.000 0.450 320 D N -0.685 119.666 120.400 -0.082 0.000 2.347 320 D HA 0.062 4.702 4.640 0.000 0.000 0.215 320 D C 0.919 177.179 176.300 -0.065 0.000 0.976 320 D CA 0.999 54.964 54.000 -0.058 0.000 0.884 320 D CB 0.589 41.368 40.800 -0.034 0.000 0.915 320 D HN 0.369 nan 8.370 nan 0.000 0.526 321 G N -0.403 108.316 108.800 -0.135 0.000 2.359 321 G HA2 0.042 4.002 3.960 0.000 0.000 0.303 321 G HA3 0.042 4.002 3.960 0.000 0.000 0.303 321 G C -1.504 173.267 174.900 -0.215 0.000 1.293 321 G CA -1.159 43.853 45.100 -0.147 0.000 0.964 321 G HN -0.000 nan 8.290 nan 0.000 0.531 322 F N 0.117 120.090 119.950 0.039 0.000 2.404 322 F HA 0.574 5.101 4.527 0.000 0.000 0.345 322 F C 0.805 176.707 175.800 0.169 0.000 1.110 322 F CA -0.522 57.535 58.000 0.095 0.000 1.130 322 F CB 2.008 40.998 39.000 -0.016 0.000 1.129 322 F HN 0.247 nan 8.300 nan 0.000 0.500 323 V N 3.235 123.362 119.914 0.355 0.000 2.417 323 V HA 0.226 4.346 4.120 0.000 0.000 0.291 323 V C -0.092 176.173 176.094 0.286 0.000 1.024 323 V CA -1.129 61.326 62.300 0.260 0.000 0.861 323 V CB 1.493 33.393 31.823 0.128 0.000 0.985 323 V HN 0.645 nan 8.190 nan 0.000 0.436 324 N N 5.153 123.976 118.700 0.205 0.000 2.400 324 N HA 0.127 4.867 4.740 0.000 0.000 0.267 324 N C 0.361 175.804 175.510 -0.112 0.000 1.208 324 N CA -0.187 52.805 53.050 -0.097 0.000 0.951 324 N CB 0.555 38.999 38.487 -0.072 0.000 1.227 324 N HN 0.804 nan 8.380 nan 0.000 0.488 325 I N 0.611 121.106 120.570 -0.125 0.000 3.850 325 I HA 0.218 4.388 4.170 0.000 0.000 0.333 325 I C 0.819 176.919 176.117 -0.029 0.000 1.511 325 I CA -0.475 60.792 61.300 -0.055 0.000 1.199 325 I CB 0.028 38.031 38.000 0.006 0.000 1.217 325 I HN 0.091 nan 8.210 nan 0.000 0.423 326 S N 1.864 117.465 115.700 -0.164 0.000 2.359 326 S HA -0.193 4.278 4.470 0.000 0.000 0.224 326 S C 2.051 176.475 174.600 -0.292 0.000 1.035 326 S CA 2.433 60.507 58.200 -0.210 0.000 1.018 326 S CB -0.502 62.490 63.200 -0.347 0.000 0.876 326 S HN 0.809 nan 8.310 nan 0.000 0.448 327 T N 0.030 114.357 114.554 -0.379 0.000 3.160 327 T HA 0.053 4.403 4.350 0.000 0.000 0.257 327 T C 1.577 176.243 174.700 -0.056 0.000 1.147 327 T CA 0.969 62.853 62.100 -0.360 0.000 1.064 327 T CB -0.280 68.463 68.868 -0.209 0.000 0.949 327 T HN 0.372 nan 8.240 nan 0.000 0.526 328 S N -0.290 115.364 115.700 -0.078 0.000 2.561 328 S HA 0.150 4.620 4.470 0.000 0.000 0.225 328 S C -0.043 174.361 174.600 -0.327 0.000 0.977 328 S CA -0.683 57.403 58.200 -0.189 0.000 0.926 328 S CB -0.594 62.445 63.200 -0.268 0.000 0.769 328 S HN 0.593 nan 8.310 nan 0.000 0.533 329 Y N 1.575 121.934 120.300 0.098 0.000 2.488 329 Y HA 0.520 5.071 4.550 0.000 0.000 0.325 329 Y C 0.600 176.640 175.900 0.234 0.000 1.204 329 Y CA -1.287 56.908 58.100 0.159 0.000 1.229 329 Y CB 0.752 39.316 38.460 0.173 0.000 1.274 329 Y HN -0.099 nan 8.280 nan 0.000 0.493 330 K N 3.315 123.893 120.400 0.297 0.000 2.401 330 K HA 0.131 4.451 4.320 0.000 0.000 0.278 330 K C -2.335 174.338 176.600 0.122 0.000 1.018 330 K CA -1.470 54.922 56.287 0.174 0.000 0.981 330 K CB -0.047 32.519 32.500 0.110 0.000 0.933 330 K HN 0.324 nan 8.250 nan 0.000 0.477 331 P HA 0.022 nan 4.420 nan 0.000 0.271 331 P C -0.052 177.149 177.300 -0.165 0.000 1.244 331 P CA -0.128 62.740 63.100 -0.386 0.000 0.793 331 P CB 0.383 31.793 31.700 -0.483 0.000 0.984 332 I N 1.821 122.282 120.570 -0.182 0.000 2.668 332 I HA 0.028 4.198 4.170 0.000 0.000 0.285 332 I C -1.713 174.364 176.117 -0.068 0.000 1.168 332 I CA -1.350 59.904 61.300 -0.078 0.000 1.424 332 I CB -0.343 37.622 38.000 -0.059 0.000 1.377 332 I HN 0.213 nan 8.210 nan 0.000 0.560 333 P HA 0.312 nan 4.420 nan 0.000 0.275 333 P C -0.342 176.950 177.300 -0.013 0.000 1.228 333 P CA -0.031 63.056 63.100 -0.021 0.000 0.786 333 P CB 1.408 33.105 31.700 -0.005 0.000 0.927 334 S N 0.000 115.693 115.700 -0.011 0.000 2.498 334 S HA 0.000 4.470 4.470 0.000 0.000 0.327 334 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 334 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517