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 2rik_1_A DATA FIRST_RESID -2 DATA SEQUENCE AMAPPFFDLK PVSVDLALGE SGTFKCHVTG TAPIKITWAK DNREIRPGGN DATA SEQUENCE YKMTLVENTA TLTVLKVTKG DAGQYTCYAS NVAGKDSCSA QLGVQEPPRF DATA SEQUENCE IKKLEPSRIV KQDEHTRYEC KIGGSPEIKV LWYKDETEIQ ESSKFRMSFV DATA SEQUENCE ESVAVLEMYN LSVEDSGDYT CEAHNAAGSA SSSTSLKVKE PPVFRKKPHP DATA SEQUENCE VETLKGADVH LEcELQGTPP FQVSWHKDKR ELRSGKKYKI MSENFLTSIH DATA SEQUENCE ILNVDSADIG EYQCKASNDV GSYTcVGSIT LKA 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.578 177.584 -0.011 0.000 1.274 -2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 -2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 -1 M N -0.896 118.696 119.600 -0.013 0.000 1.346 -1 M HA 0.320 4.812 4.480 0.021 0.000 0.169 -1 M C -0.320 175.970 176.300 -0.017 0.000 0.882 -1 M CA 1.092 56.384 55.300 -0.014 0.000 0.598 -1 M CB -0.234 32.358 32.600 -0.013 0.000 1.680 -1 M HN 1.450 nan 8.290 nan 0.000 0.652 0 A N 3.119 125.928 122.820 -0.019 0.000 2.276 0 A HA 0.785 5.117 4.320 0.021 0.000 0.316 0 A C -2.703 174.869 177.584 -0.021 0.000 1.229 0 A CA -1.402 50.622 52.037 -0.021 0.000 0.851 0 A CB 0.273 19.260 19.000 -0.022 0.000 1.165 0 A HN 0.244 nan 8.150 nan 0.000 0.513 1 P HA 0.345 nan 4.420 nan 0.000 0.274 1 P C -2.802 174.487 177.300 -0.019 0.000 1.256 1 P CA -1.541 61.550 63.100 -0.015 0.000 0.795 1 P CB -0.372 31.327 31.700 -0.001 0.000 1.038 2 P HA 0.264 nan 4.420 nan 0.000 0.271 2 P C -0.984 176.288 177.300 -0.047 0.000 1.218 2 P CA 0.359 63.382 63.100 -0.129 0.000 0.780 2 P CB 0.131 31.686 31.700 -0.242 0.000 0.901 3 F N 2.630 122.412 119.950 -0.280 0.000 2.607 3 F HA 0.467 5.007 4.527 0.022 0.000 0.322 3 F C -1.567 174.088 175.800 -0.242 0.000 1.176 3 F CA -1.219 56.672 58.000 -0.183 0.000 0.977 3 F CB 0.804 39.759 39.000 -0.075 0.000 1.242 3 F HN 0.062 nan 8.300 nan 0.000 0.465 4 F N 5.646 125.169 119.950 -0.711 0.000 2.462 4 F HA 0.186 4.726 4.527 0.020 0.000 0.360 4 F C 1.258 176.584 175.800 -0.790 0.000 1.134 4 F CA -0.205 57.453 58.000 -0.569 0.000 1.148 4 F CB 0.481 39.231 39.000 -0.416 0.000 1.147 4 F HN 0.512 nan 8.300 nan 0.000 0.550 5 D N 2.054 122.352 120.400 -0.170 0.000 2.350 5 D HA 0.050 4.702 4.640 0.021 0.000 0.213 5 D C 0.022 176.373 176.300 0.085 0.000 1.031 5 D CA 0.289 54.303 54.000 0.023 0.000 0.861 5 D CB 0.265 41.244 40.800 0.299 0.000 0.926 5 D HN 0.292 nan 8.370 nan 0.000 0.520 6 L N -0.021 121.273 121.223 0.118 0.000 2.439 6 L HA 0.452 4.804 4.340 0.021 0.000 0.270 6 L C -1.181 175.727 176.870 0.064 0.000 0.972 6 L CA -0.636 54.260 54.840 0.094 0.000 0.836 6 L CB 1.932 44.066 42.059 0.126 0.000 1.255 6 L HN -0.280 nan 8.230 nan 0.000 0.404 7 K N 5.659 126.056 120.400 -0.005 0.000 2.118 7 K HA 0.619 4.951 4.320 0.021 0.000 0.254 7 K C -2.460 174.122 176.600 -0.031 0.000 0.961 7 K CA -1.746 54.489 56.287 -0.087 0.000 0.876 7 K CB 1.285 33.716 32.500 -0.115 0.000 1.077 7 K HN 0.473 nan 8.250 nan 0.000 0.440 8 P HA 0.100 nan 4.420 nan 0.000 0.274 8 P C -0.729 176.621 177.300 0.083 0.000 1.237 8 P CA -0.410 62.737 63.100 0.078 0.000 0.793 8 P CB 0.713 32.464 31.700 0.086 0.000 0.977 9 V N 1.435 121.461 119.914 0.187 0.000 2.417 9 V HA 0.172 4.305 4.120 0.021 0.000 0.291 9 V C 0.635 176.882 176.094 0.254 0.000 1.024 9 V CA -0.439 61.949 62.300 0.148 0.000 0.861 9 V CB 1.267 33.150 31.823 0.098 0.000 0.985 9 V HN 0.553 nan 8.190 nan 0.000 0.436 10 S N 3.038 118.843 115.700 0.175 0.000 2.568 10 S HA 0.424 4.906 4.470 0.021 0.000 0.282 10 S C -0.208 174.495 174.600 0.172 0.000 1.338 10 S CA -0.085 58.243 58.200 0.214 0.000 1.045 10 S CB 1.299 64.564 63.200 0.108 0.000 0.873 10 S HN 0.682 nan 8.310 nan 0.000 0.516 11 V N 2.243 122.266 119.914 0.181 0.000 3.087 11 V HA 0.435 4.567 4.120 0.021 0.000 0.306 11 V C -1.858 174.268 176.094 0.053 0.000 1.187 11 V CA -0.901 61.434 62.300 0.059 0.000 0.999 11 V CB 2.499 34.288 31.823 -0.057 0.000 1.049 11 V HN 0.838 nan 8.190 nan 0.000 0.431 12 D N 4.740 125.152 120.400 0.021 0.000 2.217 12 D HA 0.591 5.243 4.640 0.021 0.000 0.243 12 D C -0.741 175.553 176.300 -0.011 0.000 1.054 12 D CA 0.066 54.077 54.000 0.019 0.000 0.838 12 D CB 2.062 42.876 40.800 0.023 0.000 1.162 12 D HN 0.423 nan 8.370 nan 0.000 0.472 13 L N 1.123 122.338 121.223 -0.013 0.000 2.362 13 L HA 0.635 4.987 4.340 0.021 0.000 0.271 13 L C 0.346 177.210 176.870 -0.011 0.000 1.002 13 L CA -1.191 53.630 54.840 -0.032 0.000 0.818 13 L CB 1.905 43.928 42.059 -0.060 0.000 1.298 13 L HN 0.317 nan 8.230 nan 0.000 0.420 14 A N 3.031 125.843 122.820 -0.014 0.000 2.371 14 A HA 0.431 4.764 4.320 0.021 0.000 0.257 14 A C 0.010 177.591 177.584 -0.004 0.000 1.089 14 A CA -0.441 51.594 52.037 -0.004 0.000 0.794 14 A CB 0.214 19.212 19.000 -0.004 0.000 1.029 14 A HN 0.698 nan 8.150 nan 0.000 0.488 15 L N 1.618 122.843 121.223 0.004 0.000 2.615 15 L HA 0.135 4.487 4.340 0.021 0.000 0.284 15 L C 1.622 178.488 176.870 -0.006 0.000 1.237 15 L CA 1.611 56.453 54.840 0.003 0.000 0.905 15 L CB -0.110 41.953 42.059 0.007 0.000 1.149 15 L HN 1.274 nan 8.230 nan 0.000 0.499 16 G N 1.916 110.709 108.800 -0.011 0.000 2.253 16 G HA2 -0.219 3.753 3.960 0.021 0.000 0.251 16 G HA3 -0.219 3.753 3.960 0.021 0.000 0.251 16 G C 0.333 175.217 174.900 -0.027 0.000 0.998 16 G CA 0.109 45.198 45.100 -0.019 0.000 0.621 16 G HN 0.621 nan 8.290 nan 0.000 0.524 17 E N 0.433 120.615 120.200 -0.030 0.000 2.602 17 E HA 0.613 4.975 4.350 0.021 0.000 0.255 17 E C 0.521 177.088 176.600 -0.055 0.000 1.268 17 E CA 0.111 56.486 56.400 -0.041 0.000 1.007 17 E CB 0.986 30.662 29.700 -0.040 0.000 1.208 17 E HN 0.565 nan 8.360 nan 0.000 0.584 18 S N -1.282 114.376 115.700 -0.071 0.000 2.671 18 S HA 0.879 5.361 4.470 0.021 0.000 0.299 18 S C -0.279 174.242 174.600 -0.132 0.000 1.116 18 S CA -0.551 57.593 58.200 -0.094 0.000 0.912 18 S CB 2.120 65.269 63.200 -0.084 0.000 1.130 18 S HN 0.711 nan 8.310 nan 0.000 0.501 19 G N -0.377 108.311 108.800 -0.187 0.000 2.601 19 G HA2 0.572 4.545 3.960 0.021 0.000 0.291 19 G HA3 0.572 4.545 3.960 0.021 0.000 0.291 19 G C -1.673 173.005 174.900 -0.369 0.000 1.456 19 G CA -0.625 44.313 45.100 -0.271 0.000 0.804 19 G HN 0.797 nan 8.290 nan 0.000 0.499 20 T N 0.777 115.082 114.554 -0.414 0.000 2.881 20 T HA 0.579 4.942 4.350 0.021 0.000 0.290 20 T C -1.099 173.317 174.700 -0.473 0.000 1.000 20 T CA -0.208 61.663 62.100 -0.382 0.000 0.978 20 T CB 1.018 69.773 68.868 -0.189 0.000 0.997 20 T HN 0.300 nan 8.240 nan 0.000 0.443 21 F N 2.499 122.343 119.950 -0.177 0.000 2.385 21 F HA 0.609 5.146 4.527 0.016 0.000 0.336 21 F C 0.663 176.480 175.800 0.028 0.000 1.100 21 F CA -0.817 57.140 58.000 -0.073 0.000 1.116 21 F CB 1.146 40.113 39.000 -0.056 0.000 1.166 21 F HN 0.263 nan 8.300 nan 0.000 0.511 22 K N 3.213 123.786 120.400 0.288 0.000 2.427 22 K HA 0.775 5.108 4.320 0.021 0.000 0.252 22 K C -1.427 175.317 176.600 0.239 0.000 0.931 22 K CA -0.519 55.914 56.287 0.243 0.000 0.793 22 K CB 1.553 34.138 32.500 0.142 0.000 1.211 22 K HN 0.921 nan 8.250 nan 0.000 0.426 23 C N 0.433 119.887 119.300 0.257 0.000 3.323 23 C HA 0.712 5.185 4.460 0.021 0.000 0.324 23 C C -1.191 173.977 174.990 0.295 0.000 1.428 23 C CA -0.969 58.172 59.018 0.205 0.000 1.368 23 C CB 0.936 28.696 27.740 0.034 0.000 1.731 23 C HN 1.084 nan 8.230 nan 0.000 0.455 24 H N -0.846 118.351 119.070 0.211 0.000 2.806 24 H HA 0.797 5.366 4.556 0.021 0.000 0.367 24 H C -1.555 173.848 175.328 0.124 0.000 1.136 24 H CA -0.458 55.682 56.048 0.154 0.000 1.178 24 H CB 1.962 31.780 29.762 0.094 0.000 1.718 24 H HN 0.910 nan 8.280 nan 0.000 0.540 25 V N 4.062 123.676 119.914 -0.501 0.000 2.823 25 V HA 0.668 4.800 4.120 0.021 0.000 0.312 25 V C -0.660 175.200 176.094 -0.391 0.000 1.072 25 V CA 0.123 62.129 62.300 -0.490 0.000 0.937 25 V CB 2.159 33.552 31.823 -0.717 0.000 1.013 25 V HN 1.085 nan 8.190 nan 0.000 0.430 26 T N 1.763 116.214 114.554 -0.172 0.000 2.942 26 T HA 0.995 5.357 4.350 0.021 0.000 0.289 26 T C -0.058 174.606 174.700 -0.061 0.000 1.044 26 T CA -0.116 61.960 62.100 -0.039 0.000 1.023 26 T CB 1.636 70.573 68.868 0.114 0.000 1.123 26 T HN 2.133 nan 8.240 nan 0.000 0.512 27 G N 0.263 109.040 108.800 -0.038 0.000 2.351 27 G HA2 0.313 4.285 3.960 0.021 0.000 0.353 27 G HA3 0.313 4.285 3.960 0.021 0.000 0.353 27 G C -0.659 174.217 174.900 -0.039 0.000 1.358 27 G CA -0.689 44.388 45.100 -0.038 0.000 0.995 27 G HN 0.885 nan 8.290 nan 0.000 0.611 28 T N 1.326 115.860 114.554 -0.033 0.000 2.853 28 T HA 0.533 4.895 4.350 0.021 0.000 0.298 28 T C 1.005 175.687 174.700 -0.031 0.000 0.978 28 T CA 0.941 63.026 62.100 -0.026 0.000 1.152 28 T CB 0.867 69.723 68.868 -0.020 0.000 0.914 28 T HN 1.551 nan 8.240 nan 0.000 0.539 29 A N 5.731 128.537 122.820 -0.025 0.000 2.351 29 A HA 0.582 4.914 4.320 0.021 0.000 0.257 29 A C -1.702 175.872 177.584 -0.017 0.000 1.087 29 A CA -1.324 50.699 52.037 -0.024 0.000 0.798 29 A CB -0.230 18.760 19.000 -0.017 0.000 1.033 29 A HN 0.644 nan 8.150 nan 0.000 0.488 30 P HA 0.443 nan 4.420 nan 0.000 0.286 30 P C -1.020 176.264 177.300 -0.027 0.000 1.269 30 P CA 0.023 63.113 63.100 -0.017 0.000 0.787 30 P CB 0.727 32.422 31.700 -0.007 0.000 0.920 31 I N 2.685 123.230 120.570 -0.041 0.000 2.321 31 I HA 0.247 4.430 4.170 0.021 0.000 0.291 31 I C 0.947 177.042 176.117 -0.036 0.000 0.998 31 I CA -0.798 60.466 61.300 -0.059 0.000 1.227 31 I CB 1.107 39.041 38.000 -0.110 0.000 1.368 31 I HN 0.273 nan 8.210 nan 0.000 0.466 32 K N 7.198 127.585 120.400 -0.022 0.000 2.276 32 K HA 0.428 4.761 4.320 0.021 0.000 0.283 32 K C -0.924 175.682 176.600 0.010 0.000 1.044 32 K CA -0.391 55.897 56.287 0.003 0.000 0.944 32 K CB 0.803 33.307 32.500 0.008 0.000 1.012 32 K HN 0.457 nan 8.250 nan 0.000 0.472 33 I N 4.141 124.732 120.570 0.036 0.000 2.433 33 I HA 0.217 4.400 4.170 0.021 0.000 0.292 33 I C 0.149 176.312 176.117 0.077 0.000 1.001 33 I CA -0.442 60.883 61.300 0.041 0.000 1.119 33 I CB 1.424 39.463 38.000 0.064 0.000 1.289 33 I HN 0.817 nan 8.210 nan 0.000 0.438 34 T N 1.381 115.967 114.554 0.053 0.000 2.906 34 T HA 0.679 5.042 4.350 0.021 0.000 0.295 34 T C -1.318 173.427 174.700 0.074 0.000 1.075 34 T CA -0.667 61.509 62.100 0.127 0.000 1.005 34 T CB 1.862 70.789 68.868 0.098 0.000 1.136 34 T HN 0.389 nan 8.240 nan 0.000 0.498 35 W N 0.436 121.811 121.300 0.124 0.000 2.706 35 W HA 0.785 5.456 4.660 0.018 0.000 0.346 35 W C -0.185 176.380 176.519 0.077 0.000 1.071 35 W CA -0.746 56.661 57.345 0.105 0.000 1.206 35 W CB 2.219 31.718 29.460 0.066 0.000 1.413 35 W HN 1.078 nan 8.180 nan 0.000 0.542 36 A N 2.519 125.524 122.820 0.308 0.000 2.435 36 A HA 0.727 5.059 4.320 0.021 0.000 0.304 36 A C -1.404 176.140 177.584 -0.066 0.000 1.064 36 A CA -0.904 51.205 52.037 0.119 0.000 0.727 36 A CB 2.055 21.149 19.000 0.158 0.000 1.284 36 A HN 0.397 nan 8.150 nan 0.000 0.415 37 K N 2.056 122.320 120.400 -0.226 0.000 2.394 37 K HA 0.287 4.619 4.320 0.021 0.000 0.260 37 K C -1.006 175.418 176.600 -0.294 0.000 0.967 37 K CA -0.179 55.789 56.287 -0.532 0.000 0.855 37 K CB 0.705 32.800 32.500 -0.675 0.000 1.101 37 K HN 0.745 nan 8.250 nan 0.000 0.433 38 D N 3.794 124.032 120.400 -0.269 0.000 2.686 38 D HA -0.231 4.421 4.640 0.021 0.000 0.235 38 D C -0.085 176.168 176.300 -0.078 0.000 1.160 38 D CA 1.057 54.975 54.000 -0.137 0.000 0.645 38 D CB -0.549 40.184 40.800 -0.112 0.000 1.039 38 D HN 0.810 nan 8.370 nan 0.000 0.423 39 N N -1.945 116.722 118.700 -0.055 0.000 2.967 39 N HA -0.261 4.491 4.740 0.021 0.000 0.218 39 N C 0.453 175.948 175.510 -0.026 0.000 0.870 39 N CA 1.410 54.451 53.050 -0.014 0.000 1.030 39 N CB -0.897 37.581 38.487 -0.014 0.000 1.027 39 N HN 0.592 nan 8.380 nan 0.000 0.603 40 R N 2.177 122.653 120.500 -0.039 0.000 2.340 40 R HA 0.184 4.536 4.340 0.021 0.000 0.300 40 R C 0.174 176.470 176.300 -0.007 0.000 1.069 40 R CA -0.259 55.827 56.100 -0.023 0.000 0.984 40 R CB 0.550 30.840 30.300 -0.017 0.000 1.003 40 R HN 0.211 nan 8.270 nan 0.000 0.459 41 E N 4.371 124.575 120.200 0.006 0.000 2.465 41 E HA -0.075 4.288 4.350 0.021 0.000 0.260 41 E C -0.565 176.074 176.600 0.064 0.000 0.980 41 E CA 0.046 56.468 56.400 0.037 0.000 0.927 41 E CB 0.514 30.229 29.700 0.025 0.000 0.934 41 E HN 0.483 nan 8.360 nan 0.000 0.459 42 I N 5.437 126.068 120.570 0.101 0.000 2.416 42 I HA 0.178 4.360 4.170 0.021 0.000 0.288 42 I C 0.598 176.803 176.117 0.147 0.000 1.051 42 I CA -0.027 61.346 61.300 0.121 0.000 1.375 42 I CB 0.766 38.821 38.000 0.092 0.000 1.407 42 I HN 0.455 nan 8.210 nan 0.000 0.516 43 R N 6.219 126.810 120.500 0.152 0.000 2.664 43 R HA 0.540 4.892 4.340 0.021 0.000 0.286 43 R C -2.387 173.988 176.300 0.125 0.000 0.967 43 R CA -1.645 54.527 56.100 0.119 0.000 0.933 43 R CB 1.188 31.542 30.300 0.090 0.000 1.146 43 R HN 0.341 nan 8.270 nan 0.000 0.468 44 P HA 0.167 nan 4.420 nan 0.000 0.272 44 P C 0.315 177.647 177.300 0.054 0.000 1.240 44 P CA 0.002 63.147 63.100 0.076 0.000 0.791 44 P CB 0.658 32.394 31.700 0.061 0.000 0.978 45 G N -1.018 107.802 108.800 0.034 0.000 2.159 45 G HA2 -0.039 3.934 3.960 0.021 0.000 0.227 45 G HA3 -0.039 3.934 3.960 0.021 0.000 0.227 45 G C 0.426 175.321 174.900 -0.008 0.000 0.986 45 G CA -0.006 45.102 45.100 0.012 0.000 0.651 45 G HN 0.925 nan 8.290 nan 0.000 0.523 46 G N -0.268 108.521 108.800 -0.019 0.000 3.356 46 G HA2 0.455 4.428 3.960 0.021 0.000 0.178 46 G HA3 0.455 4.428 3.960 0.021 0.000 0.178 46 G C 0.616 175.418 174.900 -0.164 0.000 1.175 46 G CA 0.661 45.713 45.100 -0.080 0.000 0.840 46 G HN 0.344 nan 8.290 nan 0.000 0.658 47 N N -1.094 117.384 118.700 -0.370 0.000 2.336 47 N HA 0.182 4.935 4.740 0.021 0.000 0.189 47 N C -1.049 174.151 175.510 -0.517 0.000 1.113 47 N CA -0.137 52.622 53.050 -0.485 0.000 0.858 47 N CB 0.023 38.124 38.487 -0.642 0.000 0.970 47 N HN 0.293 nan 8.380 nan 0.000 0.471 48 Y N -0.279 120.023 120.300 0.003 0.000 2.409 48 Y HA 0.525 5.080 4.550 0.008 0.000 0.343 48 Y C -0.066 175.807 175.900 -0.045 0.000 0.973 48 Y CA -1.267 56.821 58.100 -0.020 0.000 1.064 48 Y CB 1.484 39.956 38.460 0.020 0.000 1.207 48 Y HN -0.268 nan 8.280 nan 0.000 0.452 49 K N 3.266 123.704 120.400 0.062 0.000 2.376 49 K HA 0.598 4.931 4.320 0.021 0.000 0.257 49 K C -1.499 175.069 176.600 -0.053 0.000 0.939 49 K CA -0.547 55.744 56.287 0.007 0.000 0.809 49 K CB 0.901 33.393 32.500 -0.012 0.000 1.121 49 K HN 0.746 nan 8.250 nan 0.000 0.425 50 M N 2.692 122.273 119.600 -0.030 0.000 2.300 50 M HA 0.380 4.872 4.480 0.021 0.000 0.348 50 M C -0.160 176.162 176.300 0.036 0.000 1.151 50 M CA -0.700 54.573 55.300 -0.045 0.000 1.046 50 M CB 2.023 34.649 32.600 0.044 0.000 1.647 50 M HN 0.803 nan 8.290 nan 0.000 0.451 51 T N 1.035 115.628 114.554 0.066 0.000 2.900 51 T HA 0.783 5.146 4.350 0.021 0.000 0.295 51 T C -1.389 173.401 174.700 0.149 0.000 1.044 51 T CA -0.874 61.280 62.100 0.091 0.000 0.995 51 T CB 1.794 70.698 68.868 0.061 0.000 1.072 51 T HN 0.566 nan 8.240 nan 0.000 0.473 52 L N 3.588 124.887 121.223 0.126 0.000 2.482 52 L HA 0.736 5.088 4.340 0.021 0.000 0.269 52 L C -1.223 175.701 176.870 0.090 0.000 0.967 52 L CA -0.631 54.287 54.840 0.129 0.000 0.851 52 L CB 1.752 43.890 42.059 0.132 0.000 1.242 52 L HN 0.882 nan 8.230 nan 0.000 0.404 53 V N 1.224 121.190 119.914 0.088 0.000 2.524 53 V HA 0.596 4.728 4.120 0.021 0.000 0.297 53 V C -0.107 176.029 176.094 0.071 0.000 1.035 53 V CA -0.666 61.677 62.300 0.070 0.000 0.867 53 V CB 1.302 33.166 31.823 0.067 0.000 1.004 53 V HN 0.815 nan 8.190 nan 0.000 0.426 54 E N 3.817 124.049 120.200 0.053 0.000 2.149 54 E HA -0.270 4.092 4.350 0.021 0.000 0.191 54 E C 0.545 177.167 176.600 0.036 0.000 1.384 54 E CA 0.697 57.126 56.400 0.049 0.000 0.698 54 E CB -1.053 28.688 29.700 0.069 0.000 1.086 54 E HN 0.989 nan 8.360 nan 0.000 0.338 55 N N -2.150 116.539 118.700 -0.018 0.000 2.909 55 N HA -0.142 4.610 4.740 0.021 0.000 0.242 55 N C -0.673 174.740 175.510 -0.162 0.000 0.975 55 N CA 1.879 54.841 53.050 -0.147 0.000 0.921 55 N CB -1.149 37.162 38.487 -0.293 0.000 1.112 55 N HN 0.322 nan 8.380 nan 0.000 0.581 56 T N 0.490 115.084 114.554 0.066 0.000 2.744 56 T HA 0.684 5.046 4.350 0.021 0.000 0.291 56 T C 0.316 175.123 174.700 0.178 0.000 0.957 56 T CA -0.010 62.199 62.100 0.182 0.000 1.002 56 T CB 1.561 70.566 68.868 0.228 0.000 0.919 56 T HN 0.337 nan 8.240 nan 0.000 0.468 57 A N 3.339 126.304 122.820 0.241 0.000 2.330 57 A HA 0.819 5.151 4.320 0.021 0.000 0.327 57 A C 0.381 178.229 177.584 0.439 0.000 1.155 57 A CA -0.801 51.446 52.037 0.349 0.000 0.803 57 A CB 0.828 20.066 19.000 0.397 0.000 1.208 57 A HN 0.805 nan 8.150 nan 0.000 0.477 58 T N 0.157 114.922 114.554 0.352 0.000 2.900 58 T HA 0.667 5.029 4.350 0.021 0.000 0.295 58 T C -1.003 173.611 174.700 -0.143 0.000 1.044 58 T CA -0.747 61.457 62.100 0.174 0.000 0.995 58 T CB 1.474 70.384 68.868 0.070 0.000 1.072 58 T HN 0.826 nan 8.240 nan 0.000 0.473 59 L N 2.553 123.504 121.223 -0.453 0.000 2.404 59 L HA 0.576 4.929 4.340 0.021 0.000 0.272 59 L C -0.963 175.695 176.870 -0.353 0.000 0.980 59 L CA -0.206 54.210 54.840 -0.706 0.000 0.836 59 L CB 1.610 42.745 42.059 -1.539 0.000 1.238 59 L HN 1.010 nan 8.230 nan 0.000 0.408 60 T N 4.356 118.778 114.554 -0.221 0.000 2.771 60 T HA 0.477 4.840 4.350 0.021 0.000 0.281 60 T C -0.089 174.574 174.700 -0.062 0.000 0.982 60 T CA -0.320 61.684 62.100 -0.160 0.000 0.978 60 T CB 1.888 70.689 68.868 -0.112 0.000 0.930 60 T HN 0.347 nan 8.240 nan 0.000 0.447 61 V N 5.623 125.488 119.914 -0.082 0.000 2.385 61 V HA 0.206 4.339 4.120 0.021 0.000 0.269 61 V C 1.307 177.369 176.094 -0.053 0.000 1.043 61 V CA -0.226 62.093 62.300 0.033 0.000 0.906 61 V CB 0.728 32.569 31.823 0.029 0.000 0.995 61 V HN 0.854 nan 8.190 nan 0.000 0.467 62 L N 3.177 124.360 121.223 -0.068 0.000 2.068 62 L HA 0.135 4.488 4.340 0.021 0.000 0.204 62 L C 1.261 178.089 176.870 -0.071 0.000 1.076 62 L CA 1.214 56.008 54.840 -0.076 0.000 0.753 62 L CB 0.011 42.020 42.059 -0.083 0.000 0.910 62 L HN 0.564 nan 8.230 nan 0.000 0.439 63 K N 0.340 120.695 120.400 -0.076 0.000 2.668 63 K HA 0.293 4.625 4.320 0.021 0.000 0.246 63 K C -1.205 175.367 176.600 -0.046 0.000 0.976 63 K CA -0.430 55.822 56.287 -0.058 0.000 0.902 63 K CB 1.754 34.220 32.500 -0.055 0.000 1.172 63 K HN -0.267 nan 8.250 nan 0.000 0.452 64 V N 4.051 123.947 119.914 -0.029 0.000 2.540 64 V HA 0.057 4.189 4.120 0.021 0.000 0.297 64 V C 0.604 176.702 176.094 0.007 0.000 1.024 64 V CA 0.439 62.738 62.300 -0.001 0.000 1.105 64 V CB 0.585 32.406 31.823 -0.003 0.000 0.938 64 V HN 0.923 nan 8.190 nan 0.000 0.482 65 T N 1.779 116.349 114.554 0.027 0.000 2.926 65 T HA 0.466 4.828 4.350 0.021 0.000 0.289 65 T C 0.784 175.515 174.700 0.053 0.000 1.054 65 T CA -0.988 61.129 62.100 0.028 0.000 1.015 65 T CB 1.779 70.657 68.868 0.017 0.000 1.167 65 T HN 0.495 nan 8.240 nan 0.000 0.526 66 K N 0.456 120.883 120.400 0.044 0.000 2.152 66 K HA -0.014 4.318 4.320 0.021 0.000 0.206 66 K C 2.329 178.971 176.600 0.070 0.000 1.048 66 K CA 1.387 57.705 56.287 0.052 0.000 0.933 66 K CB -0.677 31.846 32.500 0.038 0.000 0.721 66 K HN 0.778 nan 8.250 nan 0.000 0.447 67 G N 1.642 110.484 108.800 0.070 0.000 2.509 67 G HA2 -0.210 3.763 3.960 0.021 0.000 0.218 67 G HA3 -0.210 3.763 3.960 0.021 0.000 0.218 67 G C 0.889 175.872 174.900 0.137 0.000 1.124 67 G CA 0.616 45.767 45.100 0.084 0.000 0.776 67 G HN 0.209 nan 8.290 nan 0.000 0.547 68 D N 0.871 121.378 120.400 0.178 0.000 2.347 68 D HA 0.117 4.769 4.640 0.021 0.000 0.215 68 D C 1.698 178.195 176.300 0.328 0.000 0.976 68 D CA 0.466 54.653 54.000 0.313 0.000 0.884 68 D CB 0.053 41.047 40.800 0.323 0.000 0.915 68 D HN 0.310 nan 8.370 nan 0.000 0.526 69 A N 0.431 123.376 122.820 0.208 0.000 2.511 69 A HA 0.506 4.839 4.320 0.021 0.000 0.242 69 A C 0.972 178.655 177.584 0.165 0.000 1.069 69 A CA 0.827 52.980 52.037 0.193 0.000 0.763 69 A CB 0.351 19.422 19.000 0.117 0.000 1.001 69 A HN 0.278 nan 8.150 nan 0.000 0.498 70 G N 0.321 109.234 108.800 0.189 0.000 2.356 70 G HA2 0.374 4.347 3.960 0.021 0.000 0.288 70 G HA3 0.374 4.347 3.960 0.021 0.000 0.288 70 G C -1.052 173.886 174.900 0.063 0.000 1.302 70 G CA -0.332 44.803 45.100 0.057 0.000 0.887 70 G HN 0.985 nan 8.290 nan 0.000 0.521 71 Q N -0.383 119.365 119.800 -0.086 0.000 2.278 71 Q HA 0.648 5.000 4.340 0.021 0.000 0.257 71 Q C -1.470 174.380 176.000 -0.251 0.000 0.928 71 Q CA -0.625 55.127 55.803 -0.084 0.000 0.932 71 Q CB 0.837 29.522 28.738 -0.088 0.000 1.221 71 Q HN 0.456 nan 8.270 nan 0.000 0.434 72 Y N 1.967 122.135 120.300 -0.221 0.000 2.331 72 Y HA 0.365 4.927 4.550 0.020 0.000 0.338 72 Y C -0.212 175.571 175.900 -0.195 0.000 0.976 72 Y CA -0.468 57.508 58.100 -0.206 0.000 1.137 72 Y CB 2.173 40.395 38.460 -0.396 0.000 1.172 72 Y HN 0.468 nan 8.280 nan 0.000 0.478 73 T N 2.858 117.405 114.554 -0.010 0.000 2.824 73 T HA 0.287 4.650 4.350 0.021 0.000 0.282 73 T C -1.041 173.404 174.700 -0.426 0.000 0.993 73 T CA -0.555 61.381 62.100 -0.273 0.000 0.967 73 T CB 0.982 69.662 68.868 -0.313 0.000 0.960 73 T HN 0.729 nan 8.240 nan 0.000 0.441 74 C N 4.952 123.700 119.300 -0.920 0.000 2.295 74 C HA 0.682 5.155 4.460 0.021 0.000 0.331 74 C C -0.963 173.540 174.990 -0.813 0.000 1.280 74 C CA -0.711 57.548 59.018 -1.265 0.000 1.746 74 C CB -1.319 25.316 27.740 -1.841 0.000 2.328 74 C HN 0.861 nan 8.230 nan 0.000 0.521 75 Y N 3.710 123.815 120.300 -0.324 0.000 2.360 75 Y HA 0.602 5.164 4.550 0.019 0.000 0.337 75 Y C 0.569 176.479 175.900 0.017 0.000 1.039 75 Y CA -0.187 57.869 58.100 -0.073 0.000 1.109 75 Y CB 1.509 39.921 38.460 -0.080 0.000 1.201 75 Y HN 0.876 nan 8.280 nan 0.000 0.458 76 A N 2.196 125.138 122.820 0.202 0.000 2.355 76 A HA 0.836 5.169 4.320 0.021 0.000 0.317 76 A C -0.873 176.710 177.584 -0.002 0.000 1.094 76 A CA -0.586 51.452 52.037 0.002 0.000 0.764 76 A CB 0.884 19.683 19.000 -0.334 0.000 1.230 76 A HN 0.698 nan 8.150 nan 0.000 0.448 77 S N 1.724 117.413 115.700 -0.018 0.000 2.546 77 S HA 0.828 5.311 4.470 0.021 0.000 0.274 77 S C -0.785 173.798 174.600 -0.030 0.000 1.121 77 S CA -0.776 57.416 58.200 -0.013 0.000 0.887 77 S CB 1.737 64.941 63.200 0.007 0.000 1.094 77 S HN 1.245 nan 8.310 nan 0.000 0.474 78 N N -0.108 118.575 118.700 -0.028 0.000 3.278 78 N HA 0.394 5.146 4.740 0.021 0.000 0.307 78 N C 0.636 176.136 175.510 -0.017 0.000 1.551 78 N CA -0.858 52.176 53.050 -0.025 0.000 0.794 78 N CB -0.198 38.268 38.487 -0.035 0.000 1.770 78 N HN 0.297 nan 8.380 nan 0.000 0.612 79 V N -0.157 119.748 119.914 -0.015 0.000 2.380 79 V HA -0.176 3.957 4.120 0.021 0.000 0.251 79 V C 2.344 178.432 176.094 -0.010 0.000 1.063 79 V CA 2.683 64.977 62.300 -0.011 0.000 1.055 79 V CB -1.544 30.273 31.823 -0.010 0.000 0.657 79 V HN 0.836 nan 8.190 nan 0.000 0.455 80 A N -1.132 121.680 122.820 -0.012 0.000 2.016 80 A HA 0.454 4.787 4.320 0.021 0.000 0.217 80 A C 1.282 178.862 177.584 -0.007 0.000 1.162 80 A CA 1.538 53.568 52.037 -0.011 0.000 0.662 80 A CB -0.202 18.790 19.000 -0.014 0.000 0.812 80 A HN 0.841 nan 8.150 nan 0.000 0.450 81 G N -1.616 107.180 108.800 -0.007 0.000 2.360 81 G HA2 0.447 4.420 3.960 0.021 0.000 0.276 81 G HA3 0.447 4.420 3.960 0.021 0.000 0.276 81 G C -1.570 173.331 174.900 0.002 0.000 1.256 81 G CA -0.632 44.469 45.100 0.001 0.000 0.890 81 G HN 0.188 nan 8.290 nan 0.000 0.486 82 K N -0.380 120.030 120.400 0.017 0.000 2.532 82 K HA 0.617 4.949 4.320 0.021 0.000 0.265 82 K C -1.925 174.702 176.600 0.046 0.000 0.948 82 K CA -0.826 55.482 56.287 0.034 0.000 0.842 82 K CB 2.876 35.413 32.500 0.062 0.000 1.392 82 K HN 0.521 nan 8.250 nan 0.000 0.436 83 D N 0.043 120.476 120.400 0.055 0.000 2.579 83 D HA 0.534 5.186 4.640 0.021 0.000 0.257 83 D C -1.602 174.821 176.300 0.204 0.000 1.176 83 D CA -0.154 53.912 54.000 0.109 0.000 0.914 83 D CB 2.183 43.010 40.800 0.045 0.000 1.431 83 D HN 0.503 nan 8.370 nan 0.000 0.454 84 S N -0.724 115.047 115.700 0.118 0.000 2.570 84 S HA 0.800 5.282 4.470 0.021 0.000 0.270 84 S C -0.855 173.501 174.600 -0.407 0.000 1.149 84 S CA -0.730 57.334 58.200 -0.226 0.000 0.837 84 S CB 0.649 63.475 63.200 -0.622 0.000 1.124 84 S HN 1.032 nan 8.310 nan 0.000 0.465 85 C N 0.088 118.917 119.300 -0.785 0.000 3.086 85 C HA 0.976 5.449 4.460 0.021 0.000 0.311 85 C C -0.511 174.127 174.990 -0.587 0.000 1.260 85 C CA -0.461 58.156 59.018 -0.668 0.000 1.426 85 C CB 0.875 28.090 27.740 -0.875 0.000 1.826 85 C HN 0.971 nan 8.230 nan 0.000 0.474 86 S N 0.178 115.645 115.700 -0.388 0.000 2.595 86 S HA 0.993 5.475 4.470 0.021 0.000 0.281 86 S C -0.555 173.896 174.600 -0.249 0.000 1.117 86 S CA -0.081 57.933 58.200 -0.309 0.000 0.873 86 S CB 1.823 64.883 63.200 -0.233 0.000 1.108 86 S HN 1.780 nan 8.310 nan 0.000 0.477 87 A N 1.209 123.859 122.820 -0.282 0.000 2.556 87 A HA 0.814 5.146 4.320 0.021 0.000 0.294 87 A C -1.413 176.055 177.584 -0.192 0.000 1.091 87 A CA -0.667 51.220 52.037 -0.249 0.000 0.704 87 A CB 1.697 20.489 19.000 -0.346 0.000 1.300 87 A HN 0.587 nan 8.150 nan 0.000 0.406 88 Q N -0.046 119.744 119.800 -0.016 0.000 2.245 88 Q HA 0.647 4.999 4.340 0.021 0.000 0.256 88 Q C -1.460 174.682 176.000 0.236 0.000 0.942 88 Q CA -0.406 55.452 55.803 0.091 0.000 0.896 88 Q CB 1.563 30.342 28.738 0.069 0.000 1.272 88 Q HN 0.748 nan 8.270 nan 0.000 0.442 89 L N 3.037 124.453 121.223 0.322 0.000 2.305 89 L HA 0.814 5.166 4.340 0.021 0.000 0.284 89 L C -0.417 176.575 176.870 0.203 0.000 1.013 89 L CA 0.004 55.034 54.840 0.318 0.000 0.819 89 L CB 1.387 43.667 42.059 0.369 0.000 1.227 89 L HN 0.633 nan 8.230 nan 0.000 0.417 90 G N 4.167 113.047 108.800 0.133 0.000 2.389 90 G HA2 0.598 4.571 3.960 0.021 0.000 0.328 90 G HA3 0.598 4.571 3.960 0.021 0.000 0.328 90 G C -1.453 173.491 174.900 0.074 0.000 1.133 90 G CA -0.489 44.666 45.100 0.092 0.000 0.891 90 G HN 0.483 nan 8.290 nan 0.000 0.485 91 V N 1.622 121.575 119.914 0.065 0.000 2.448 91 V HA 0.320 4.452 4.120 0.021 0.000 0.295 91 V C -0.224 175.892 176.094 0.036 0.000 1.025 91 V CA -0.658 61.673 62.300 0.051 0.000 0.859 91 V CB 1.475 33.334 31.823 0.061 0.000 0.988 91 V HN 0.803 nan 8.190 nan 0.000 0.431 92 Q N 3.314 123.129 119.800 0.025 0.000 2.278 92 Q HA 0.464 4.817 4.340 0.021 0.000 0.257 92 Q C -0.635 175.376 176.000 0.018 0.000 0.928 92 Q CA -0.252 55.563 55.803 0.020 0.000 0.932 92 Q CB 1.884 30.632 28.738 0.015 0.000 1.221 92 Q HN 0.675 nan 8.270 nan 0.000 0.434 93 E N 4.058 124.269 120.200 0.017 0.000 2.204 93 E HA 0.322 4.684 4.350 0.021 0.000 0.276 93 E C -2.273 174.335 176.600 0.013 0.000 0.974 93 E CA -2.165 54.244 56.400 0.016 0.000 0.815 93 E CB 1.108 30.817 29.700 0.016 0.000 1.119 93 E HN 0.345 nan 8.360 nan 0.000 0.393 94 P HA 0.147 nan 4.420 nan 0.000 0.274 94 P C -2.608 174.698 177.300 0.010 0.000 1.246 94 P CA -1.571 61.539 63.100 0.016 0.000 0.795 94 P CB -0.184 31.529 31.700 0.022 0.000 1.006 95 P HA 0.174 nan 4.420 nan 0.000 0.269 95 P C -0.350 176.948 177.300 -0.004 0.000 1.209 95 P CA 0.224 63.304 63.100 -0.033 0.000 0.776 95 P CB 0.336 31.996 31.700 -0.067 0.000 0.876 96 R N 1.179 121.656 120.500 -0.039 0.000 2.651 96 R HA 0.515 4.867 4.340 0.021 0.000 0.278 96 R C -1.416 174.874 176.300 -0.017 0.000 1.010 96 R CA -0.753 55.372 56.100 0.041 0.000 0.896 96 R CB 0.840 31.165 30.300 0.043 0.000 1.211 96 R HN 0.153 nan 8.270 nan 0.000 0.456 97 F N 3.250 123.198 119.950 -0.003 0.000 2.404 97 F HA 0.299 4.838 4.527 0.020 0.000 0.359 97 F C 1.463 177.273 175.800 0.018 0.000 1.134 97 F CA -0.519 57.483 58.000 0.003 0.000 1.160 97 F CB 0.921 39.912 39.000 -0.014 0.000 1.186 97 F HN 0.501 nan 8.300 nan 0.000 0.526 98 I N 1.711 122.340 120.570 0.097 0.000 2.353 98 I HA -0.128 4.054 4.170 0.021 0.000 0.248 98 I C 0.927 177.113 176.117 0.115 0.000 1.119 98 I CA 1.163 62.515 61.300 0.086 0.000 1.417 98 I CB -0.075 37.953 38.000 0.047 0.000 1.078 98 I HN 0.354 nan 8.210 nan 0.000 0.421 99 K N 1.736 122.229 120.400 0.155 0.000 2.545 99 K HA 0.373 4.706 4.320 0.021 0.000 0.252 99 K C -0.971 175.779 176.600 0.249 0.000 0.948 99 K CA -0.562 55.824 56.287 0.165 0.000 0.827 99 K CB 1.281 33.864 32.500 0.138 0.000 1.128 99 K HN -0.103 nan 8.250 nan 0.000 0.429 100 K N 3.029 123.541 120.400 0.187 0.000 2.106 100 K HA 0.402 4.734 4.320 0.021 0.000 0.246 100 K C -0.099 176.570 176.600 0.116 0.000 0.987 100 K CA -0.820 55.546 56.287 0.132 0.000 0.904 100 K CB 1.011 33.523 32.500 0.021 0.000 1.071 100 K HN 0.412 nan 8.250 nan 0.000 0.453 101 L N 2.068 123.333 121.223 0.071 0.000 2.461 101 L HA 0.040 4.392 4.340 0.021 0.000 0.272 101 L C 0.874 177.792 176.870 0.080 0.000 1.197 101 L CA -0.116 54.789 54.840 0.108 0.000 0.836 101 L CB 0.117 42.215 42.059 0.064 0.000 1.105 101 L HN 0.694 nan 8.230 nan 0.000 0.477 102 E N 2.779 123.051 120.200 0.121 0.000 2.392 102 E HA 0.106 4.468 4.350 0.021 0.000 0.259 102 E C -2.116 174.531 176.600 0.077 0.000 1.108 102 E CA -1.461 54.994 56.400 0.092 0.000 0.916 102 E CB 0.448 30.210 29.700 0.104 0.000 0.989 102 E HN 0.345 nan 8.360 nan 0.000 0.432 103 P HA -0.116 nan 4.420 nan 0.000 0.217 103 P C -0.251 177.083 177.300 0.057 0.000 1.150 103 P CA 1.424 64.547 63.100 0.039 0.000 0.832 103 P CB 0.193 31.908 31.700 0.026 0.000 0.787 104 S N -2.931 112.814 115.700 0.075 0.000 2.588 104 S HA 0.689 5.171 4.470 0.021 0.000 0.269 104 S C -1.187 173.470 174.600 0.094 0.000 1.157 104 S CA -0.961 57.290 58.200 0.085 0.000 0.824 104 S CB 2.392 65.626 63.200 0.057 0.000 1.126 104 S HN -0.033 nan 8.310 nan 0.000 0.464 105 R N 0.295 120.852 120.500 0.096 0.000 2.594 105 R HA 0.621 4.974 4.340 0.021 0.000 0.265 105 R C -2.024 174.306 176.300 0.049 0.000 1.070 105 R CA -0.622 55.520 56.100 0.069 0.000 0.909 105 R CB 1.344 31.699 30.300 0.091 0.000 1.243 105 R HN 0.806 nan 8.270 nan 0.000 0.455 106 I N 3.742 124.323 120.570 0.018 0.000 2.433 106 I HA 0.471 4.653 4.170 0.021 0.000 0.292 106 I C -0.603 175.503 176.117 -0.017 0.000 1.001 106 I CA -0.931 60.373 61.300 0.008 0.000 1.119 106 I CB 2.061 40.062 38.000 0.001 0.000 1.289 106 I HN 0.211 nan 8.210 nan 0.000 0.438 107 V N 5.646 125.548 119.914 -0.020 0.000 2.962 107 V HA 0.374 4.506 4.120 0.021 0.000 0.313 107 V C -0.162 175.911 176.094 -0.036 0.000 1.099 107 V CA -0.988 61.282 62.300 -0.050 0.000 0.971 107 V CB 2.378 34.154 31.823 -0.078 0.000 1.028 107 V HN 0.623 nan 8.190 nan 0.000 0.430 108 K N 2.230 122.601 120.400 -0.048 0.000 2.185 108 K HA 0.305 4.638 4.320 0.021 0.000 0.271 108 K C 0.180 176.763 176.600 -0.028 0.000 1.013 108 K CA -0.339 55.930 56.287 -0.029 0.000 0.943 108 K CB 0.889 33.371 32.500 -0.031 0.000 0.998 108 K HN 0.806 nan 8.250 nan 0.000 0.468 109 Q N 2.315 122.111 119.800 -0.007 0.000 2.326 109 Q HA -0.163 4.189 4.340 0.021 0.000 0.314 109 Q C -0.711 175.284 176.000 -0.009 0.000 1.091 109 Q CA 1.279 57.081 55.803 -0.001 0.000 0.974 109 Q CB 0.342 29.086 28.738 0.011 0.000 1.220 109 Q HN 0.823 nan 8.270 nan 0.000 0.398 110 D N 0.665 121.061 120.400 -0.006 0.000 2.384 110 D HA -0.150 4.502 4.640 0.021 0.000 0.170 110 D C -0.673 175.623 176.300 -0.008 0.000 1.010 110 D CA 1.497 55.498 54.000 0.001 0.000 1.035 110 D CB -0.595 40.208 40.800 0.006 0.000 1.093 110 D HN 0.716 nan 8.370 nan 0.000 0.476 111 E N -0.003 120.165 120.200 -0.053 0.000 2.376 111 E HA 0.368 4.730 4.350 0.021 0.000 0.254 111 E C 0.468 176.999 176.600 -0.116 0.000 1.213 111 E CA -0.308 56.014 56.400 -0.131 0.000 0.945 111 E CB 0.512 30.096 29.700 -0.194 0.000 1.057 111 E HN 0.492 nan 8.360 nan 0.000 0.479 112 H N -2.020 116.962 119.070 -0.147 0.000 2.651 112 H HA 0.650 5.218 4.556 0.020 0.000 0.353 112 H C -0.708 174.423 175.328 -0.328 0.000 1.178 112 H CA -0.826 55.039 56.048 -0.307 0.000 1.224 112 H CB 1.783 31.270 29.762 -0.459 0.000 1.702 112 H HN 0.278 nan 8.280 nan 0.000 0.550 113 T N 0.392 114.782 114.554 -0.274 0.000 2.894 113 T HA 0.435 4.798 4.350 0.021 0.000 0.309 113 T C -1.431 173.000 174.700 -0.449 0.000 1.208 113 T CA -1.029 60.857 62.100 -0.356 0.000 1.016 113 T CB 1.251 69.872 68.868 -0.413 0.000 1.192 113 T HN 0.789 nan 8.240 nan 0.000 0.491 114 R N 2.521 122.738 120.500 -0.473 0.000 2.561 114 R HA 0.599 4.951 4.340 0.021 0.000 0.297 114 R C -1.783 174.230 176.300 -0.478 0.000 0.969 114 R CA -0.549 55.315 56.100 -0.393 0.000 0.879 114 R CB 1.019 31.192 30.300 -0.212 0.000 1.178 114 R HN 0.589 nan 8.270 nan 0.000 0.445 115 Y N 1.509 121.733 120.300 -0.127 0.000 2.377 115 Y HA 0.365 4.928 4.550 0.021 0.000 0.339 115 Y C -0.168 175.805 175.900 0.121 0.000 1.011 115 Y CA -0.651 57.452 58.100 0.004 0.000 1.093 115 Y CB 2.020 40.489 38.460 0.015 0.000 1.201 115 Y HN 0.542 nan 8.280 nan 0.000 0.455 116 E N 2.471 122.896 120.200 0.374 0.000 2.263 116 E HA 0.625 4.987 4.350 0.021 0.000 0.268 116 E C -1.768 175.048 176.600 0.359 0.000 0.884 116 E CA -0.458 56.145 56.400 0.340 0.000 0.766 116 E CB 1.226 31.045 29.700 0.197 0.000 1.196 116 E HN 0.738 nan 8.360 nan 0.000 0.416 117 C N 3.111 122.642 119.300 0.385 0.000 2.529 117 C HA 0.623 5.095 4.460 0.021 0.000 0.329 117 C C -0.651 174.472 174.990 0.221 0.000 1.194 117 C CA -0.662 58.548 59.018 0.321 0.000 1.779 117 C CB 1.465 29.434 27.740 0.383 0.000 2.322 117 C HN 0.766 nan 8.230 nan 0.000 0.500 118 K N 1.877 122.371 120.400 0.156 0.000 2.376 118 K HA 0.800 5.132 4.320 0.021 0.000 0.257 118 K C -1.564 175.014 176.600 -0.038 0.000 0.939 118 K CA -0.079 56.260 56.287 0.087 0.000 0.809 118 K CB 0.504 33.055 32.500 0.085 0.000 1.121 118 K HN 0.636 nan 8.250 nan 0.000 0.425 119 I N 3.593 124.123 120.570 -0.066 0.000 2.447 119 I HA 0.473 4.655 4.170 0.021 0.000 0.287 119 I C 0.339 176.417 176.117 -0.065 0.000 1.023 119 I CA -0.945 60.206 61.300 -0.248 0.000 1.083 119 I CB 2.256 39.979 38.000 -0.461 0.000 1.245 119 I HN 0.756 nan 8.210 nan 0.000 0.434 120 G N 3.106 111.859 108.800 -0.079 0.000 2.552 120 G HA2 0.867 4.839 3.960 0.021 0.000 0.318 120 G HA3 0.867 4.839 3.960 0.021 0.000 0.318 120 G C -0.274 174.611 174.900 -0.026 0.000 1.240 120 G CA -0.434 44.652 45.100 -0.024 0.000 1.002 120 G HN 1.034 nan 8.290 nan 0.000 0.493 121 G N -1.542 107.256 108.800 -0.004 0.000 2.371 121 G HA2 0.309 4.281 3.960 0.021 0.000 0.663 121 G HA3 0.309 4.281 3.960 0.021 0.000 0.663 121 G C -0.341 174.564 174.900 0.008 0.000 1.311 121 G CA -0.193 44.907 45.100 -0.000 0.000 0.985 121 G HN 1.149 nan 8.290 nan 0.000 0.566 122 S N 2.251 117.956 115.700 0.009 0.000 2.548 122 S HA 0.571 5.053 4.470 0.021 0.000 0.277 122 S C -1.960 172.648 174.600 0.013 0.000 1.315 122 S CA -0.475 57.733 58.200 0.012 0.000 1.050 122 S CB 1.261 64.470 63.200 0.014 0.000 0.918 122 S HN 0.599 nan 8.310 nan 0.000 0.497 123 P HA 0.129 nan 4.420 nan 0.000 0.272 123 P C -0.388 176.919 177.300 0.011 0.000 1.230 123 P CA -0.441 62.670 63.100 0.018 0.000 0.788 123 P CB 0.429 32.136 31.700 0.011 0.000 0.949 124 E N 1.694 121.898 120.200 0.007 0.000 2.229 124 E HA 0.251 4.613 4.350 0.021 0.000 0.283 124 E C -0.643 175.951 176.600 -0.009 0.000 1.030 124 E CA -0.459 55.950 56.400 0.015 0.000 0.836 124 E CB 0.243 29.950 29.700 0.011 0.000 1.068 124 E HN 0.322 nan 8.360 nan 0.000 0.401 125 I N 4.670 125.269 120.570 0.049 0.000 2.365 125 I HA 0.194 4.376 4.170 0.021 0.000 0.291 125 I C 0.095 176.163 176.117 -0.082 0.000 1.004 125 I CA -0.362 60.921 61.300 -0.028 0.000 1.311 125 I CB 1.113 39.147 38.000 0.057 0.000 1.401 125 I HN 0.319 nan 8.210 nan 0.000 0.491 126 K N 5.392 125.584 120.400 -0.347 0.000 2.206 126 K HA 0.638 4.971 4.320 0.021 0.000 0.264 126 K C -1.212 175.173 176.600 -0.358 0.000 0.967 126 K CA -0.650 55.439 56.287 -0.329 0.000 0.844 126 K CB 2.366 34.607 32.500 -0.431 0.000 1.099 126 K HN 0.283 nan 8.250 nan 0.000 0.441 127 V N 4.638 124.355 119.914 -0.329 0.000 2.495 127 V HA 0.452 4.584 4.120 0.021 0.000 0.298 127 V C -0.832 175.194 176.094 -0.113 0.000 1.031 127 V CA -0.956 61.140 62.300 -0.339 0.000 0.871 127 V CB 1.280 32.721 31.823 -0.636 0.000 0.988 127 V HN 0.525 nan 8.190 nan 0.000 0.432 128 L N 3.677 124.845 121.223 -0.093 0.000 2.371 128 L HA 0.674 5.027 4.340 0.021 0.000 0.262 128 L C -1.086 175.675 176.870 -0.182 0.000 1.006 128 L CA -0.190 54.611 54.840 -0.066 0.000 0.818 128 L CB 2.089 44.101 42.059 -0.078 0.000 1.354 128 L HN 0.598 nan 8.230 nan 0.000 0.415 129 W N 0.981 122.127 121.300 -0.256 0.000 2.689 129 W HA 0.690 5.363 4.660 0.022 0.000 0.340 129 W C -1.063 175.180 176.519 -0.460 0.000 1.060 129 W CA -0.242 57.014 57.345 -0.148 0.000 1.218 129 W CB 1.274 30.735 29.460 0.001 0.000 1.410 129 W HN 0.212 nan 8.180 nan 0.000 0.528 130 Y N 1.504 121.924 120.300 0.200 0.000 2.499 130 Y HA 0.450 5.012 4.550 0.020 0.000 0.347 130 Y C -0.182 175.677 175.900 -0.070 0.000 0.987 130 Y CA -1.475 56.643 58.100 0.031 0.000 1.044 130 Y CB 2.140 40.581 38.460 -0.032 0.000 1.245 130 Y HN 0.078 nan 8.280 nan 0.000 0.461 131 K N 2.317 122.674 120.400 -0.071 0.000 2.450 131 K HA 0.362 4.695 4.320 0.021 0.000 0.257 131 K C -0.911 175.562 176.600 -0.213 0.000 0.953 131 K CA -0.613 55.440 56.287 -0.390 0.000 0.844 131 K CB 0.569 32.779 32.500 -0.484 0.000 1.103 131 K HN 0.599 nan 8.250 nan 0.000 0.429 132 D N 4.640 124.914 120.400 -0.209 0.000 2.701 132 D HA -0.186 4.466 4.640 0.021 0.000 0.235 132 D C -0.561 175.702 176.300 -0.063 0.000 1.155 132 D CA 1.543 55.474 54.000 -0.115 0.000 0.649 132 D CB -0.463 40.275 40.800 -0.103 0.000 1.050 132 D HN 0.814 nan 8.370 nan 0.000 0.425 133 E N -3.664 116.515 120.200 -0.035 0.000 4.028 133 E HA -0.192 4.170 4.350 0.021 0.000 0.343 133 E C -0.021 176.636 176.600 0.095 0.000 0.700 133 E CA 1.358 57.745 56.400 -0.022 0.000 1.288 133 E CB -1.945 27.713 29.700 -0.071 0.000 1.677 133 E HN 0.456 nan 8.360 nan 0.000 0.424 134 T N 1.269 115.889 114.554 0.110 0.000 2.794 134 T HA 0.296 4.658 4.350 0.021 0.000 0.280 134 T C 0.144 174.900 174.700 0.095 0.000 0.987 134 T CA -0.509 61.655 62.100 0.107 0.000 0.993 134 T CB 2.000 70.868 68.868 0.000 0.000 0.939 134 T HN 0.129 nan 8.240 nan 0.000 0.449 135 E N 3.192 123.416 120.200 0.039 0.000 2.465 135 E HA 0.059 4.421 4.350 0.021 0.000 0.260 135 E C -0.505 175.950 176.600 -0.242 0.000 0.980 135 E CA -0.120 56.085 56.400 -0.325 0.000 0.927 135 E CB 0.403 29.954 29.700 -0.249 0.000 0.934 135 E HN 0.506 nan 8.360 nan 0.000 0.459 136 I N 5.071 125.473 120.570 -0.279 0.000 2.352 136 I HA 0.018 4.200 4.170 0.021 0.000 0.290 136 I C 0.447 176.453 176.117 -0.185 0.000 1.036 136 I CA -0.373 60.762 61.300 -0.276 0.000 1.336 136 I CB 0.998 38.855 38.000 -0.239 0.000 1.407 136 I HN 0.398 nan 8.210 nan 0.000 0.497 137 Q N 4.996 124.691 119.800 -0.176 0.000 2.261 137 Q HA 0.168 4.520 4.340 0.021 0.000 0.252 137 Q C -0.223 175.784 176.000 0.012 0.000 0.915 137 Q CA -0.659 55.106 55.803 -0.062 0.000 0.915 137 Q CB 1.511 30.225 28.738 -0.040 0.000 1.204 137 Q HN 0.451 nan 8.270 nan 0.000 0.421 138 E N 1.782 122.012 120.200 0.049 0.000 2.529 138 E HA 0.045 4.408 4.350 0.021 0.000 0.259 138 E C -0.830 175.838 176.600 0.113 0.000 0.966 138 E CA 0.392 56.848 56.400 0.093 0.000 0.937 138 E CB 0.383 30.126 29.700 0.072 0.000 0.923 138 E HN 0.662 nan 8.360 nan 0.000 0.468 139 S N 1.693 117.488 115.700 0.159 0.000 2.661 139 S HA 0.250 4.732 4.470 0.021 0.000 0.268 139 S C 0.647 175.303 174.600 0.093 0.000 1.162 139 S CA -0.210 58.069 58.200 0.133 0.000 0.817 139 S CB 0.515 63.831 63.200 0.194 0.000 1.141 139 S HN 0.624 nan 8.310 nan 0.000 0.477 140 S N 0.522 116.241 115.700 0.032 0.000 2.419 140 S HA -0.129 4.353 4.470 0.021 0.000 0.233 140 S C 1.517 176.075 174.600 -0.070 0.000 1.016 140 S CA 1.376 59.545 58.200 -0.051 0.000 0.974 140 S CB -0.622 62.531 63.200 -0.078 0.000 0.786 140 S HN 0.788 nan 8.310 nan 0.000 0.492 141 K N 0.092 120.477 120.400 -0.026 0.000 2.186 141 K HA 0.159 4.491 4.320 0.021 0.000 0.202 141 K C -0.714 175.702 176.600 -0.306 0.000 1.052 141 K CA 0.437 56.621 56.287 -0.171 0.000 0.965 141 K CB 0.108 32.416 32.500 -0.320 0.000 0.746 141 K HN 0.420 nan 8.250 nan 0.000 0.457 142 F N 1.979 121.992 119.950 0.105 0.000 2.443 142 F HA 0.391 4.931 4.527 0.020 0.000 0.369 142 F C -0.407 175.411 175.800 0.031 0.000 1.090 142 F CA -1.071 56.961 58.000 0.053 0.000 1.129 142 F CB 1.137 40.158 39.000 0.035 0.000 1.367 142 F HN -0.287 nan 8.300 nan 0.000 0.465 143 R N 3.698 124.293 120.500 0.158 0.000 2.294 143 R HA 0.649 5.002 4.340 0.021 0.000 0.319 143 R C -0.627 175.693 176.300 0.033 0.000 0.984 143 R CA -0.412 55.753 56.100 0.107 0.000 0.861 143 R CB 1.707 32.091 30.300 0.139 0.000 1.104 143 R HN 0.656 nan 8.270 nan 0.000 0.451 144 M N 0.805 120.431 119.600 0.043 0.000 2.535 144 M HA 0.407 4.899 4.480 0.021 0.000 0.314 144 M C -0.314 176.053 176.300 0.110 0.000 1.153 144 M CA -0.515 54.806 55.300 0.034 0.000 0.924 144 M CB 2.569 35.202 32.600 0.054 0.000 1.710 144 M HN 0.695 nan 8.290 nan 0.000 0.451 145 S N 0.942 116.743 115.700 0.169 0.000 2.570 145 S HA 0.806 5.289 4.470 0.021 0.000 0.270 145 S C -1.548 173.257 174.600 0.342 0.000 1.149 145 S CA -0.800 57.522 58.200 0.203 0.000 0.837 145 S CB 2.202 65.481 63.200 0.132 0.000 1.124 145 S HN 0.628 nan 8.310 nan 0.000 0.465 146 F N 2.032 122.043 119.950 0.101 0.000 3.034 146 F HA 0.580 5.119 4.527 0.020 0.000 0.371 146 F C -1.182 174.647 175.800 0.048 0.000 1.233 146 F CA -0.843 57.209 58.000 0.087 0.000 1.134 146 F CB 1.398 40.446 39.000 0.079 0.000 1.495 146 F HN 0.823 nan 8.300 nan 0.000 0.563 147 V N 1.862 121.661 119.914 -0.192 0.000 2.638 147 V HA 0.574 4.706 4.120 0.021 0.000 0.306 147 V C -0.039 175.886 176.094 -0.282 0.000 1.052 147 V CA -0.902 61.256 62.300 -0.237 0.000 0.885 147 V CB 1.658 33.434 31.823 -0.079 0.000 0.999 147 V HN 0.700 nan 8.190 nan 0.000 0.424 148 E N 2.929 122.945 120.200 -0.308 0.000 2.297 148 E HA -0.250 4.113 4.350 0.021 0.000 0.228 148 E C 0.806 177.273 176.600 -0.221 0.000 1.213 148 E CA 0.665 56.934 56.400 -0.219 0.000 0.712 148 E CB -1.332 28.300 29.700 -0.113 0.000 1.202 148 E HN 1.383 nan 8.360 nan 0.000 0.376 149 S N -3.425 112.030 115.700 -0.408 0.000 2.929 149 S HA -0.211 4.271 4.470 0.021 0.000 0.271 149 S C 0.189 174.840 174.600 0.085 0.000 1.295 149 S CA 1.057 59.151 58.200 -0.176 0.000 1.277 149 S CB -0.637 62.535 63.200 -0.046 0.000 1.557 149 S HN 0.289 nan 8.310 nan 0.000 0.666 150 V N 1.598 121.531 119.914 0.033 0.000 2.347 150 V HA 0.763 4.895 4.120 0.021 0.000 0.280 150 V C 0.309 176.633 176.094 0.382 0.000 1.021 150 V CA -0.067 62.348 62.300 0.192 0.000 0.847 150 V CB 1.325 33.212 31.823 0.106 0.000 0.990 150 V HN 0.534 nan 8.190 nan 0.000 0.444 151 A N 5.312 128.410 122.820 0.463 0.000 2.276 151 A HA 0.836 5.168 4.320 0.021 0.000 0.316 151 A C -0.652 177.254 177.584 0.536 0.000 1.229 151 A CA -0.446 51.916 52.037 0.542 0.000 0.851 151 A CB 1.121 20.337 19.000 0.359 0.000 1.165 151 A HN 0.670 nan 8.150 nan 0.000 0.513 152 V N 3.261 123.444 119.914 0.448 0.000 2.588 152 V HA 0.500 4.632 4.120 0.021 0.000 0.304 152 V C -0.930 175.131 176.094 -0.054 0.000 1.042 152 V CA -0.515 61.922 62.300 0.229 0.000 0.877 152 V CB 1.598 33.497 31.823 0.126 0.000 0.996 152 V HN 0.849 nan 8.190 nan 0.000 0.425 153 L N 4.023 124.983 121.223 -0.438 0.000 2.343 153 L HA 0.693 5.046 4.340 0.021 0.000 0.278 153 L C -0.460 176.205 176.870 -0.342 0.000 0.996 153 L CA 0.031 54.457 54.840 -0.690 0.000 0.831 153 L CB 1.569 42.701 42.059 -1.544 0.000 1.232 153 L HN 0.796 nan 8.230 nan 0.000 0.413 154 E N 5.000 125.060 120.200 -0.233 0.000 2.158 154 E HA 0.588 4.950 4.350 0.021 0.000 0.271 154 E C -1.311 175.085 176.600 -0.341 0.000 0.911 154 E CA -0.449 55.773 56.400 -0.297 0.000 0.767 154 E CB 1.251 30.803 29.700 -0.246 0.000 1.120 154 E HN 0.699 nan 8.360 nan 0.000 0.405 155 M N 3.662 122.967 119.600 -0.491 0.000 2.393 155 M HA 0.402 4.894 4.480 0.021 0.000 0.316 155 M C -1.366 174.572 176.300 -0.603 0.000 1.087 155 M CA -0.704 54.331 55.300 -0.442 0.000 0.937 155 M CB 1.474 33.901 32.600 -0.289 0.000 1.668 155 M HN 0.521 nan 8.290 nan 0.000 0.438 156 Y N 0.444 120.591 120.300 -0.255 0.000 2.587 156 Y HA 0.383 4.945 4.550 0.021 0.000 0.337 156 Y C 0.630 176.439 175.900 -0.152 0.000 1.065 156 Y CA -0.790 57.225 58.100 -0.141 0.000 1.126 156 Y CB 1.111 39.485 38.460 -0.143 0.000 1.279 156 Y HN 0.747 nan 8.280 nan 0.000 0.489 157 N N 0.258 119.017 118.700 0.098 0.000 2.727 157 N HA -0.203 4.550 4.740 0.021 0.000 0.249 157 N C -1.165 174.339 175.510 -0.010 0.000 1.048 157 N CA 0.520 53.590 53.050 0.032 0.000 0.714 157 N CB -1.370 37.127 38.487 0.018 0.000 0.959 157 N HN 0.568 nan 8.380 nan 0.000 0.544 158 L N -0.390 120.818 121.223 -0.024 0.000 2.483 158 L HA 0.187 4.539 4.340 0.021 0.000 0.276 158 L C 1.125 178.001 176.870 0.011 0.000 1.213 158 L CA 0.640 55.468 54.840 -0.019 0.000 0.843 158 L CB 0.734 42.772 42.059 -0.036 0.000 1.107 158 L HN 0.229 nan 8.230 nan 0.000 0.487 159 S N -0.089 115.635 115.700 0.040 0.000 2.661 159 S HA 0.353 4.836 4.470 0.021 0.000 0.285 159 S C 0.716 175.355 174.600 0.064 0.000 1.138 159 S CA -0.376 57.852 58.200 0.046 0.000 0.855 159 S CB 1.753 64.982 63.200 0.048 0.000 1.136 159 S HN 0.433 nan 8.310 nan 0.000 0.484 160 V N 1.394 121.340 119.914 0.055 0.000 2.469 160 V HA -0.069 4.064 4.120 0.021 0.000 0.251 160 V C 2.228 178.367 176.094 0.075 0.000 1.064 160 V CA 2.199 64.534 62.300 0.060 0.000 1.066 160 V CB -1.184 30.667 31.823 0.048 0.000 0.667 160 V HN 0.925 nan 8.190 nan 0.000 0.461 161 E N 0.637 120.884 120.200 0.078 0.000 2.409 161 E HA -0.241 4.122 4.350 0.021 0.000 0.198 161 E C 1.225 177.899 176.600 0.124 0.000 1.024 161 E CA 1.487 57.938 56.400 0.085 0.000 0.861 161 E CB -0.664 29.082 29.700 0.076 0.000 0.788 161 E HN 0.681 nan 8.360 nan 0.000 0.521 162 D N 1.124 121.622 120.400 0.163 0.000 2.355 162 D HA 0.034 4.686 4.640 0.021 0.000 0.218 162 D C 0.035 176.514 176.300 0.298 0.000 1.004 162 D CA 0.210 54.369 54.000 0.265 0.000 0.880 162 D CB 0.203 41.164 40.800 0.269 0.000 0.911 162 D HN 0.006 nan 8.370 nan 0.000 0.528 163 S N 0.139 115.953 115.700 0.190 0.000 2.562 163 S HA 0.477 4.959 4.470 0.021 0.000 0.281 163 S C 0.815 175.511 174.600 0.160 0.000 1.333 163 S CA 0.150 58.459 58.200 0.182 0.000 1.052 163 S CB 1.494 64.758 63.200 0.107 0.000 0.884 163 S HN 0.449 nan 8.310 nan 0.000 0.506 164 G N 2.382 111.292 108.800 0.184 0.000 2.350 164 G HA2 0.179 4.151 3.960 0.021 0.000 0.276 164 G HA3 0.179 4.151 3.960 0.021 0.000 0.276 164 G C -2.368 172.578 174.900 0.077 0.000 1.313 164 G CA -0.915 44.222 45.100 0.062 0.000 0.903 164 G HN 0.526 nan 8.290 nan 0.000 0.490 165 D N 0.509 120.871 120.400 -0.063 0.000 2.232 165 D HA 0.569 5.222 4.640 0.021 0.000 0.242 165 D C -0.996 175.203 176.300 -0.169 0.000 1.093 165 D CA 0.348 54.331 54.000 -0.029 0.000 0.845 165 D CB 1.284 42.060 40.800 -0.040 0.000 1.124 165 D HN 0.247 nan 8.370 nan 0.000 0.467 166 Y N 0.526 120.826 120.300 -0.000 0.000 2.377 166 Y HA 0.363 4.925 4.550 0.020 0.000 0.339 166 Y C 0.655 176.568 175.900 0.023 0.000 1.011 166 Y CA -0.448 57.673 58.100 0.035 0.000 1.093 166 Y CB 2.061 40.498 38.460 -0.037 0.000 1.201 166 Y HN 0.048 nan 8.280 nan 0.000 0.455 167 T N 2.403 117.087 114.554 0.217 0.000 2.848 167 T HA 0.279 4.641 4.350 0.021 0.000 0.285 167 T C -1.319 173.384 174.700 0.005 0.000 0.995 167 T CA -0.575 61.564 62.100 0.065 0.000 0.970 167 T CB 1.027 69.904 68.868 0.016 0.000 0.976 167 T HN 0.755 nan 8.240 nan 0.000 0.441 168 C N 3.965 123.051 119.300 -0.356 0.000 2.255 168 C HA 0.655 5.127 4.460 0.021 0.000 0.326 168 C C 0.080 174.909 174.990 -0.268 0.000 1.258 168 C CA -0.399 58.141 59.018 -0.798 0.000 1.676 168 C CB -0.858 26.122 27.740 -1.267 0.000 2.314 168 C HN 1.010 nan 8.230 nan 0.000 0.509 169 E N 3.798 123.924 120.200 -0.123 0.000 2.199 169 E HA 0.711 5.074 4.350 0.021 0.000 0.269 169 E C -0.887 175.732 176.600 0.032 0.000 0.899 169 E CA -0.380 56.048 56.400 0.047 0.000 0.772 169 E CB 1.764 31.517 29.700 0.089 0.000 1.155 169 E HN 0.913 nan 8.360 nan 0.000 0.408 170 A N 4.320 127.183 122.820 0.071 0.000 2.355 170 A HA 0.589 4.921 4.320 0.021 0.000 0.317 170 A C -1.275 176.340 177.584 0.051 0.000 1.094 170 A CA -0.677 51.314 52.037 -0.077 0.000 0.764 170 A CB 0.968 19.800 19.000 -0.281 0.000 1.230 170 A HN 0.771 nan 8.150 nan 0.000 0.448 171 H N 0.739 119.765 119.070 -0.072 0.000 2.961 171 H HA 0.745 5.313 4.556 0.020 0.000 0.371 171 H C -1.225 174.088 175.328 -0.026 0.000 1.190 171 H CA -0.604 55.423 56.048 -0.034 0.000 1.138 171 H CB 1.711 31.463 29.762 -0.016 0.000 1.816 171 H HN 0.772 nan 8.280 nan 0.000 0.551 172 N N 0.539 119.251 118.700 0.020 0.000 3.550 172 N HA 0.331 5.083 4.740 0.021 0.000 0.345 172 N C 0.631 176.181 175.510 0.066 0.000 1.647 172 N CA -0.025 53.014 53.050 -0.018 0.000 0.737 172 N CB 0.128 38.596 38.487 -0.032 0.000 2.178 172 N HN 0.537 nan 8.380 nan 0.000 0.638 173 A N -1.062 121.780 122.820 0.036 0.000 2.121 173 A HA 0.328 4.660 4.320 0.021 0.000 0.218 173 A C 1.658 179.261 177.584 0.032 0.000 1.154 173 A CA 1.920 53.980 52.037 0.039 0.000 0.679 173 A CB -1.103 17.910 19.000 0.022 0.000 0.795 173 A HN 0.856 nan 8.150 nan 0.000 0.458 174 A N -2.188 120.649 122.820 0.029 0.000 2.288 174 A HA 0.567 4.900 4.320 0.021 0.000 0.216 174 A C 1.056 178.654 177.584 0.024 0.000 1.199 174 A CA 1.088 53.138 52.037 0.020 0.000 0.891 174 A CB 0.080 19.089 19.000 0.015 0.000 0.923 174 A HN 1.514 nan 8.150 nan 0.000 0.500 175 G N -1.320 107.503 108.800 0.039 0.000 2.336 175 G HA2 0.506 4.478 3.960 0.021 0.000 0.286 175 G HA3 0.506 4.478 3.960 0.021 0.000 0.286 175 G C -0.850 174.090 174.900 0.067 0.000 1.269 175 G CA 0.280 45.403 45.100 0.039 0.000 0.873 175 G HN 1.225 nan 8.290 nan 0.000 0.494 176 S N -1.519 114.214 115.700 0.056 0.000 2.607 176 S HA 1.012 5.494 4.470 0.021 0.000 0.273 176 S C -0.475 174.169 174.600 0.074 0.000 1.148 176 S CA 0.232 58.479 58.200 0.079 0.000 0.833 176 S CB 1.652 64.890 63.200 0.063 0.000 1.130 176 S HN 2.590 nan 8.310 nan 0.000 0.470 177 A N 0.659 123.554 122.820 0.125 0.000 2.609 177 A HA 0.971 5.303 4.320 0.021 0.000 0.291 177 A C -0.536 177.183 177.584 0.224 0.000 1.096 177 A CA -0.286 51.859 52.037 0.179 0.000 0.684 177 A CB 1.250 20.440 19.000 0.317 0.000 1.282 177 A HN 2.239 nan 8.150 nan 0.000 0.412 178 S N -0.437 115.231 115.700 -0.054 0.000 2.570 178 S HA 0.863 5.346 4.470 0.021 0.000 0.270 178 S C -0.785 173.328 174.600 -0.812 0.000 1.149 178 S CA -0.119 57.870 58.200 -0.352 0.000 0.837 178 S CB 1.548 64.626 63.200 -0.204 0.000 1.124 178 S HN 1.983 nan 8.310 nan 0.000 0.465 179 S N 0.473 115.644 115.700 -0.881 0.000 2.547 179 S HA 0.814 5.296 4.470 0.021 0.000 0.281 179 S C -1.125 173.267 174.600 -0.347 0.000 1.118 179 S CA -0.408 57.383 58.200 -0.683 0.000 0.947 179 S CB 1.476 64.144 63.200 -0.887 0.000 1.053 179 S HN 0.867 nan 8.310 nan 0.000 0.482 180 S N 1.916 117.488 115.700 -0.212 0.000 2.599 180 S HA 0.880 5.362 4.470 0.021 0.000 0.294 180 S C -0.742 173.820 174.600 -0.064 0.000 1.094 180 S CA -0.671 57.462 58.200 -0.111 0.000 0.931 180 S CB 1.955 65.100 63.200 -0.092 0.000 1.093 180 S HN 0.800 nan 8.310 nan 0.000 0.488 181 T N 0.248 114.787 114.554 -0.025 0.000 2.821 181 T HA 0.628 4.990 4.350 0.021 0.000 0.306 181 T C -1.546 173.191 174.700 0.062 0.000 1.313 181 T CA -0.435 61.664 62.100 -0.003 0.000 1.012 181 T CB 1.681 70.514 68.868 -0.058 0.000 1.298 181 T HN 0.508 nan 8.240 nan 0.000 0.502 182 S N 1.880 117.631 115.700 0.085 0.000 2.472 182 S HA 0.791 5.274 4.470 0.021 0.000 0.303 182 S C -1.293 173.405 174.600 0.164 0.000 1.099 182 S CA -0.683 57.592 58.200 0.125 0.000 1.077 182 S CB 0.923 64.169 63.200 0.076 0.000 1.031 182 S HN 0.667 nan 8.310 nan 0.000 0.487 183 L N 4.331 125.691 121.223 0.229 0.000 2.365 183 L HA 0.706 5.058 4.340 0.021 0.000 0.273 183 L C -0.809 176.158 176.870 0.163 0.000 1.000 183 L CA -0.255 54.708 54.840 0.206 0.000 0.819 183 L CB 1.696 43.897 42.059 0.236 0.000 1.284 183 L HN 0.731 nan 8.230 nan 0.000 0.418 184 K N 3.659 124.121 120.400 0.104 0.000 2.323 184 K HA 0.713 5.045 4.320 0.021 0.000 0.259 184 K C -1.752 174.882 176.600 0.057 0.000 0.947 184 K CA -0.654 55.679 56.287 0.076 0.000 0.819 184 K CB 1.686 34.214 32.500 0.046 0.000 1.109 184 K HN 0.502 nan 8.250 nan 0.000 0.429 185 V N 4.932 124.881 119.914 0.059 0.000 2.370 185 V HA 0.381 4.514 4.120 0.021 0.000 0.283 185 V C -0.492 175.619 176.094 0.027 0.000 1.023 185 V CA -0.714 61.609 62.300 0.039 0.000 0.857 185 V CB 1.350 33.204 31.823 0.052 0.000 0.985 185 V HN 0.722 nan 8.190 nan 0.000 0.443 186 K N 3.605 124.013 120.400 0.012 0.000 2.259 186 K HA 0.573 4.905 4.320 0.021 0.000 0.252 186 K C -0.710 175.899 176.600 0.015 0.000 0.936 186 K CA -0.753 55.538 56.287 0.006 0.000 0.810 186 K CB 2.643 35.136 32.500 -0.012 0.000 1.143 186 K HN 0.656 nan 8.250 nan 0.000 0.427 187 E N 3.812 124.029 120.200 0.029 0.000 2.259 187 E HA 0.174 4.536 4.350 0.021 0.000 0.281 187 E C -2.235 174.406 176.600 0.068 0.000 1.027 187 E CA -1.957 54.470 56.400 0.045 0.000 0.838 187 E CB 0.784 30.521 29.700 0.062 0.000 1.066 187 E HN 0.263 nan 8.360 nan 0.000 0.401 188 P HA 0.163 nan 4.420 nan 0.000 0.274 188 P C -2.654 174.707 177.300 0.100 0.000 1.246 188 P CA -1.861 61.291 63.100 0.088 0.000 0.795 188 P CB -0.040 31.701 31.700 0.068 0.000 1.006 189 P HA 0.170 nan 4.420 nan 0.000 0.271 189 P C -0.757 176.386 177.300 -0.260 0.000 1.216 189 P CA 0.222 63.267 63.100 -0.091 0.000 0.771 189 P CB 0.409 32.015 31.700 -0.157 0.000 0.864 190 V N 4.086 123.687 119.914 -0.521 0.000 2.733 190 V HA 0.358 4.491 4.120 0.021 0.000 0.306 190 V C -0.743 174.855 176.094 -0.826 0.000 1.084 190 V CA -0.375 61.411 62.300 -0.857 0.000 0.905 190 V CB 1.677 33.157 31.823 -0.573 0.000 1.010 190 V HN 0.282 nan 8.190 nan 0.000 0.424 191 F N 4.186 123.666 119.950 -0.784 0.000 2.303 191 F HA 0.500 5.039 4.527 0.021 0.000 0.368 191 F C 1.473 177.093 175.800 -0.300 0.000 1.105 191 F CA -0.501 57.291 58.000 -0.345 0.000 1.153 191 F CB 1.088 40.020 39.000 -0.114 0.000 1.362 191 F HN 0.403 nan 8.300 nan 0.000 0.511 192 R N 1.333 121.786 120.500 -0.078 0.000 2.200 192 R HA 0.069 4.421 4.340 0.021 0.000 0.208 192 R C 0.074 176.376 176.300 0.003 0.000 1.033 192 R CA 0.598 56.663 56.100 -0.059 0.000 1.000 192 R CB 0.194 30.451 30.300 -0.072 0.000 0.906 192 R HN 0.398 nan 8.270 nan 0.000 0.462 193 K N 1.650 122.062 120.400 0.020 0.000 2.358 193 K HA 0.190 4.523 4.320 0.021 0.000 0.260 193 K C -0.691 175.897 176.600 -0.020 0.000 0.956 193 K CA -0.463 55.820 56.287 -0.008 0.000 0.834 193 K CB 2.274 34.760 32.500 -0.023 0.000 1.102 193 K HN -0.165 nan 8.250 nan 0.000 0.431 194 K N 4.621 124.997 120.400 -0.040 0.000 2.339 194 K HA 0.169 4.502 4.320 0.021 0.000 0.286 194 K C -2.101 174.421 176.600 -0.130 0.000 1.050 194 K CA -1.400 54.853 56.287 -0.057 0.000 0.956 194 K CB 0.459 32.943 32.500 -0.028 0.000 0.990 194 K HN 0.246 nan 8.250 nan 0.000 0.475 195 P HA 0.043 nan 4.420 nan 0.000 0.271 195 P C -0.948 176.287 177.300 -0.109 0.000 1.218 195 P CA 0.038 63.068 63.100 -0.117 0.000 0.780 195 P CB 0.400 32.084 31.700 -0.026 0.000 0.901 196 H N 1.734 120.823 119.070 0.032 0.000 2.771 196 H HA 0.180 4.748 4.556 0.021 0.000 0.364 196 H C -1.563 173.784 175.328 0.031 0.000 1.133 196 H CA -1.079 54.987 56.048 0.030 0.000 1.423 196 H CB -0.702 29.076 29.762 0.028 0.000 1.425 196 H HN 0.363 nan 8.280 nan 0.000 0.606 197 P HA -0.007 nan 4.420 nan 0.000 0.269 197 P C -0.939 176.415 177.300 0.091 0.000 1.215 197 P CA -0.078 63.085 63.100 0.106 0.000 0.780 197 P CB 0.649 32.403 31.700 0.088 0.000 0.898 198 V N 1.599 121.551 119.914 0.064 0.000 2.409 198 V HA 0.288 4.420 4.120 0.021 0.000 0.291 198 V C 0.285 176.404 176.094 0.041 0.000 1.020 198 V CA -0.662 61.667 62.300 0.049 0.000 0.848 198 V CB 1.209 33.050 31.823 0.030 0.000 0.990 198 V HN 0.528 nan 8.190 nan 0.000 0.430 199 E N 2.593 122.814 120.200 0.037 0.000 2.301 199 E HA 0.575 4.937 4.350 0.021 0.000 0.275 199 E C -0.529 176.088 176.600 0.029 0.000 1.030 199 E CA -0.079 56.340 56.400 0.033 0.000 0.852 199 E CB 1.581 31.296 29.700 0.026 0.000 1.060 199 E HN 0.781 nan 8.360 nan 0.000 0.401 200 T N 2.682 117.254 114.554 0.030 0.000 2.812 200 T HA 0.545 4.907 4.350 0.021 0.000 0.294 200 T C -1.296 173.418 174.700 0.024 0.000 1.159 200 T CA -0.621 61.495 62.100 0.027 0.000 1.008 200 T CB 0.796 69.683 68.868 0.030 0.000 1.289 200 T HN 0.402 nan 8.240 nan 0.000 0.514 201 L N 1.823 123.058 121.223 0.020 0.000 2.333 201 L HA 0.586 4.938 4.340 0.021 0.000 0.269 201 L C 0.194 177.072 176.870 0.013 0.000 1.010 201 L CA -1.149 53.700 54.840 0.015 0.000 0.818 201 L CB 1.722 43.788 42.059 0.011 0.000 1.306 201 L HN 0.588 nan 8.230 nan 0.000 0.430 202 K N 0.982 121.388 120.400 0.011 0.000 2.489 202 K HA 0.143 4.476 4.320 0.021 0.000 0.278 202 K C 0.932 177.532 176.600 0.000 0.000 1.000 202 K CA 1.019 57.310 56.287 0.007 0.000 1.012 202 K CB 0.290 32.793 32.500 0.006 0.000 0.903 202 K HN 0.910 nan 8.250 nan 0.000 0.485 203 G N 1.086 109.882 108.800 -0.006 0.000 2.234 203 G HA2 -0.328 3.644 3.960 0.021 0.000 0.260 203 G HA3 -0.328 3.644 3.960 0.021 0.000 0.260 203 G C 0.333 175.224 174.900 -0.015 0.000 0.987 203 G CA 0.253 45.344 45.100 -0.014 0.000 0.625 203 G HN 0.848 nan 8.290 nan 0.000 0.532 204 A N -0.287 122.530 122.820 -0.006 0.000 2.250 204 A HA 0.652 4.984 4.320 0.021 0.000 0.283 204 A C 0.037 177.618 177.584 -0.004 0.000 1.206 204 A CA 0.340 52.377 52.037 0.001 0.000 0.840 204 A CB 0.431 19.439 19.000 0.013 0.000 1.220 204 A HN 0.249 nan 8.150 nan 0.000 0.505 205 D N -1.252 119.158 120.400 0.018 0.000 2.269 205 D HA 0.555 5.207 4.640 0.021 0.000 0.244 205 D C -1.172 175.200 176.300 0.119 0.000 0.992 205 D CA -0.121 53.899 54.000 0.032 0.000 0.894 205 D CB 1.886 42.684 40.800 -0.003 0.000 1.248 205 D HN 0.331 nan 8.370 nan 0.000 0.468 206 V N 0.809 120.820 119.914 0.161 0.000 2.888 206 V HA 0.342 4.475 4.120 0.021 0.000 0.309 206 V C -1.689 174.496 176.094 0.151 0.000 1.114 206 V CA -0.630 61.746 62.300 0.127 0.000 0.940 206 V CB 2.253 34.099 31.823 0.038 0.000 1.021 206 V HN 0.701 nan 8.190 nan 0.000 0.426 207 H N 5.251 124.283 119.070 -0.064 0.000 2.459 207 H HA 0.771 5.340 4.556 0.021 0.000 0.332 207 H C -1.280 173.965 175.328 -0.138 0.000 1.094 207 H CA -0.501 55.445 56.048 -0.171 0.000 1.224 207 H CB 1.780 31.376 29.762 -0.278 0.000 1.449 207 H HN 0.684 nan 8.280 nan 0.000 0.484 208 L N 5.022 125.884 121.223 -0.602 0.000 2.410 208 L HA 0.431 4.784 4.340 0.021 0.000 0.270 208 L C -1.299 175.288 176.870 -0.473 0.000 0.983 208 L CA -0.352 54.243 54.840 -0.408 0.000 0.822 208 L CB 1.675 43.528 42.059 -0.343 0.000 1.285 208 L HN 0.942 nan 8.230 nan 0.000 0.409 209 E N 3.699 123.798 120.200 -0.170 0.000 2.367 209 E HA 0.663 5.025 4.350 0.021 0.000 0.273 209 E C -1.762 174.895 176.600 0.095 0.000 0.903 209 E CA -0.890 55.510 56.400 -0.001 0.000 0.764 209 E CB 1.835 31.590 29.700 0.092 0.000 1.252 209 E HN 0.550 nan 8.360 nan 0.000 0.446 210 c N 1.624 120.309 118.600 0.141 0.000 2.441 210 c HA 0.395 4.977 4.570 0.021 0.000 0.318 210 c C -0.436 173.794 174.090 0.234 0.000 1.222 210 c CA -0.642 55.742 56.329 0.091 0.000 1.474 210 c CB 0.834 43.225 42.510 -0.199 0.000 2.125 210 c HN 0.772 nan 8.230 nan 0.000 0.479 211 E N 1.776 122.103 120.200 0.211 0.000 2.259 211 E HA 0.419 4.782 4.350 0.021 0.000 0.281 211 E C -0.753 175.955 176.600 0.180 0.000 1.037 211 E CA -0.306 56.200 56.400 0.177 0.000 0.854 211 E CB 1.024 30.783 29.700 0.099 0.000 1.051 211 E HN 0.388 nan 8.360 nan 0.000 0.409 212 L N 3.056 124.317 121.223 0.063 0.000 2.346 212 L HA 0.322 4.674 4.340 0.021 0.000 0.276 212 L C -0.981 175.842 176.870 -0.079 0.000 1.006 212 L CA -0.234 54.458 54.840 -0.247 0.000 0.817 212 L CB 1.641 43.437 42.059 -0.438 0.000 1.272 212 L HN 0.507 nan 8.230 nan 0.000 0.421 213 Q N 2.418 122.101 119.800 -0.195 0.000 2.399 213 Q HA 0.889 5.241 4.340 0.021 0.000 0.276 213 Q C -0.615 175.424 176.000 0.065 0.000 1.098 213 Q CA -0.540 55.266 55.803 0.005 0.000 0.827 213 Q CB 2.388 31.076 28.738 -0.083 0.000 1.386 213 Q HN 1.039 nan 8.270 nan 0.000 0.443 214 G N -0.109 108.864 108.800 0.288 0.000 2.359 214 G HA2 -0.043 3.929 3.960 0.021 0.000 0.303 214 G HA3 -0.043 3.929 3.960 0.021 0.000 0.303 214 G C -1.257 173.899 174.900 0.426 0.000 1.293 214 G CA -1.051 44.258 45.100 0.349 0.000 0.964 214 G HN 0.401 nan 8.290 nan 0.000 0.531 215 T N 3.829 118.490 114.554 0.179 0.000 2.723 215 T HA 0.577 4.939 4.350 0.021 0.000 0.297 215 T C -1.967 172.435 174.700 -0.496 0.000 0.925 215 T CA -0.470 61.606 62.100 -0.040 0.000 1.030 215 T CB 1.409 70.247 68.868 -0.050 0.000 0.905 215 T HN 0.526 nan 8.240 nan 0.000 0.502 216 P HA 0.367 nan 4.420 nan 0.000 0.276 216 P C -2.523 174.461 177.300 -0.527 0.000 1.252 216 P CA -1.610 60.924 63.100 -0.943 0.000 0.802 216 P CB -0.125 31.272 31.700 -0.505 0.000 1.035 217 P HA 0.413 nan 4.420 nan 0.000 0.279 217 P C -1.182 175.753 177.300 -0.608 0.000 1.252 217 P CA -0.202 62.625 63.100 -0.455 0.000 0.811 217 P CB 0.579 32.161 31.700 -0.196 0.000 1.035 218 F N -0.654 119.256 119.950 -0.066 0.000 2.522 218 F HA 0.332 4.872 4.527 0.021 0.000 0.324 218 F C 0.832 176.620 175.800 -0.019 0.000 1.077 218 F CA -0.792 57.179 58.000 -0.048 0.000 0.944 218 F CB 1.464 40.423 39.000 -0.069 0.000 1.175 218 F HN 0.068 nan 8.300 nan 0.000 0.468 219 Q N 2.005 121.917 119.800 0.188 0.000 2.256 219 Q HA 0.539 4.892 4.340 0.021 0.000 0.254 219 Q C -0.898 175.182 176.000 0.134 0.000 0.916 219 Q CA -0.407 55.472 55.803 0.128 0.000 0.932 219 Q CB 2.238 31.029 28.738 0.088 0.000 1.207 219 Q HN 0.446 nan 8.270 nan 0.000 0.426 220 V N 1.970 121.952 119.914 0.113 0.000 2.588 220 V HA 0.560 4.692 4.120 0.021 0.000 0.304 220 V C -0.341 175.792 176.094 0.064 0.000 1.042 220 V CA -0.630 61.718 62.300 0.081 0.000 0.877 220 V CB 2.057 33.942 31.823 0.103 0.000 0.996 220 V HN 0.887 nan 8.190 nan 0.000 0.425 221 S N 2.558 118.262 115.700 0.006 0.000 2.548 221 S HA 0.812 5.294 4.470 0.021 0.000 0.286 221 S C -1.631 172.837 174.600 -0.220 0.000 1.098 221 S CA -0.786 57.394 58.200 -0.033 0.000 0.930 221 S CB 1.703 64.926 63.200 0.038 0.000 1.070 221 S HN 0.534 nan 8.310 nan 0.000 0.480 222 W N 1.169 122.277 121.300 -0.321 0.000 2.666 222 W HA 0.614 5.287 4.660 0.021 0.000 0.334 222 W C 0.230 176.373 176.519 -0.627 0.000 1.051 222 W CA -0.245 56.929 57.345 -0.284 0.000 1.224 222 W CB 1.411 30.752 29.460 -0.197 0.000 1.405 222 W HN 0.673 nan 8.180 nan 0.000 0.513 223 H N 1.566 120.741 119.070 0.176 0.000 2.895 223 H HA 0.536 5.104 4.556 0.020 0.000 0.373 223 H C -1.264 174.057 175.328 -0.012 0.000 1.174 223 H CA -1.249 54.826 56.048 0.045 0.000 1.144 223 H CB 2.915 32.671 29.762 -0.011 0.000 1.793 223 H HN 0.309 nan 8.280 nan 0.000 0.551 224 K N 1.337 121.738 120.400 0.001 0.000 2.543 224 K HA 0.136 4.469 4.320 0.021 0.000 0.255 224 K C -1.167 175.376 176.600 -0.095 0.000 0.934 224 K CA -0.462 55.717 56.287 -0.180 0.000 0.810 224 K CB 1.275 33.476 32.500 -0.498 0.000 1.315 224 K HN 0.609 nan 8.250 nan 0.000 0.433 225 D N 3.958 124.302 120.400 -0.093 0.000 2.751 225 D HA -0.187 4.465 4.640 0.021 0.000 0.233 225 D C -0.748 175.541 176.300 -0.018 0.000 1.149 225 D CA 1.660 55.628 54.000 -0.053 0.000 0.682 225 D CB -0.613 40.156 40.800 -0.053 0.000 1.068 225 D HN 0.881 nan 8.370 nan 0.000 0.429 226 K N -2.397 118.000 120.400 -0.005 0.000 3.281 226 K HA -0.248 4.084 4.320 0.021 0.000 0.295 226 K C 0.121 176.751 176.600 0.050 0.000 1.233 226 K CA 1.004 57.298 56.287 0.012 0.000 0.866 226 K CB -0.666 31.830 32.500 -0.006 0.000 1.265 226 K HN 0.379 nan 8.250 nan 0.000 0.482 227 R N 1.218 121.757 120.500 0.065 0.000 2.599 227 R HA 0.256 4.608 4.340 0.021 0.000 0.295 227 R C -0.347 175.999 176.300 0.077 0.000 0.963 227 R CA -0.784 55.355 56.100 0.066 0.000 0.883 227 R CB 1.755 32.077 30.300 0.036 0.000 1.171 227 R HN 0.166 nan 8.270 nan 0.000 0.450 228 E N 3.406 123.639 120.200 0.055 0.000 2.338 228 E HA 0.170 4.532 4.350 0.021 0.000 0.272 228 E C -0.722 175.814 176.600 -0.107 0.000 1.029 228 E CA -0.331 56.006 56.400 -0.105 0.000 0.872 228 E CB 0.736 30.382 29.700 -0.089 0.000 1.015 228 E HN 0.343 nan 8.360 nan 0.000 0.417 229 L N 5.007 126.111 121.223 -0.199 0.000 2.307 229 L HA 0.544 4.896 4.340 0.021 0.000 0.282 229 L C 0.235 177.010 176.870 -0.159 0.000 1.051 229 L CA -0.621 54.048 54.840 -0.285 0.000 0.804 229 L CB 1.288 42.946 42.059 -0.668 0.000 1.197 229 L HN 0.519 nan 8.230 nan 0.000 0.431 230 R N 1.215 121.711 120.500 -0.006 0.000 2.795 230 R HA 0.427 4.780 4.340 0.021 0.000 0.275 230 R C -0.740 175.638 176.300 0.130 0.000 0.981 230 R CA -0.862 55.270 56.100 0.052 0.000 0.917 230 R CB 2.186 32.520 30.300 0.055 0.000 1.202 230 R HN 0.511 nan 8.270 nan 0.000 0.469 231 S N 0.500 116.251 115.700 0.086 0.000 2.552 231 S HA 0.372 4.854 4.470 0.021 0.000 0.289 231 S C 0.354 174.999 174.600 0.074 0.000 1.304 231 S CA 0.707 58.957 58.200 0.083 0.000 1.063 231 S CB 0.907 64.140 63.200 0.055 0.000 0.848 231 S HN 0.790 nan 8.310 nan 0.000 0.499 232 G N 2.242 111.075 108.800 0.054 0.000 2.485 232 G HA2 0.179 4.151 3.960 0.021 0.000 0.182 232 G HA3 0.179 4.151 3.960 0.021 0.000 0.182 232 G C -0.291 174.593 174.900 -0.027 0.000 1.172 232 G CA -0.706 44.404 45.100 0.018 0.000 0.996 232 G HN 0.475 nan 8.290 nan 0.000 0.496 233 K N -0.233 120.135 120.400 -0.054 0.000 2.365 233 K HA 0.126 4.458 4.320 0.021 0.000 0.197 233 K C 1.912 178.416 176.600 -0.161 0.000 1.042 233 K CA 1.014 57.247 56.287 -0.089 0.000 0.987 233 K CB 0.251 32.707 32.500 -0.073 0.000 0.779 233 K HN 0.194 nan 8.250 nan 0.000 0.484 234 K N -0.237 120.019 120.400 -0.239 0.000 2.287 234 K HA 0.079 4.411 4.320 0.021 0.000 0.199 234 K C -0.488 175.744 176.600 -0.614 0.000 1.061 234 K CA 0.671 56.668 56.287 -0.485 0.000 0.976 234 K CB 0.443 32.531 32.500 -0.687 0.000 0.898 234 K HN -0.120 nan 8.250 nan 0.000 0.492 235 Y N 1.014 121.268 120.300 -0.077 0.000 2.409 235 Y HA 0.473 5.035 4.550 0.021 0.000 0.343 235 Y C -0.685 175.156 175.900 -0.098 0.000 0.973 235 Y CA -1.115 56.922 58.100 -0.105 0.000 1.064 235 Y CB 1.897 40.297 38.460 -0.100 0.000 1.207 235 Y HN -0.303 nan 8.280 nan 0.000 0.452 236 K N 4.582 125.011 120.400 0.049 0.000 2.307 236 K HA 0.596 4.928 4.320 0.021 0.000 0.263 236 K C -1.174 175.431 176.600 0.008 0.000 0.973 236 K CA -0.434 55.875 56.287 0.037 0.000 0.846 236 K CB 1.881 34.410 32.500 0.048 0.000 1.100 236 K HN 0.610 nan 8.250 nan 0.000 0.438 237 I N 3.848 124.415 120.570 -0.006 0.000 2.404 237 I HA 0.369 4.552 4.170 0.021 0.000 0.293 237 I C -0.221 175.917 176.117 0.034 0.000 0.992 237 I CA -0.660 60.608 61.300 -0.054 0.000 1.149 237 I CB 1.471 39.446 38.000 -0.042 0.000 1.315 237 I HN 0.405 nan 8.210 nan 0.000 0.446 238 M N 4.792 124.426 119.600 0.057 0.000 2.243 238 M HA 0.388 4.880 4.480 0.021 0.000 0.324 238 M C -0.824 175.564 176.300 0.148 0.000 1.031 238 M CA -0.347 55.011 55.300 0.097 0.000 0.949 238 M CB 2.033 34.690 32.600 0.095 0.000 1.615 238 M HN 0.398 nan 8.290 nan 0.000 0.430 239 S N 2.626 118.406 115.700 0.134 0.000 2.653 239 S HA 0.378 4.860 4.470 0.021 0.000 0.272 239 S C -0.588 174.072 174.600 0.099 0.000 1.221 239 S CA -0.803 57.485 58.200 0.146 0.000 1.149 239 S CB 0.734 64.027 63.200 0.155 0.000 1.029 239 S HN 0.487 nan 8.310 nan 0.000 0.481 240 E N 1.414 121.665 120.200 0.085 0.000 2.239 240 E HA 0.337 4.699 4.350 0.021 0.000 0.261 240 E C 0.883 177.470 176.600 -0.022 0.000 1.016 240 E CA -0.820 55.603 56.400 0.038 0.000 0.882 240 E CB 0.537 30.271 29.700 0.056 0.000 1.190 240 E HN 0.465 nan 8.360 nan 0.000 0.415 241 N N -0.180 118.423 118.700 -0.162 0.000 2.094 241 N HA -0.166 4.586 4.740 0.021 0.000 0.191 241 N C 0.390 175.501 175.510 -0.666 0.000 1.023 241 N CA 1.252 54.024 53.050 -0.465 0.000 0.857 241 N CB -0.063 37.879 38.487 -0.907 0.000 1.013 241 N HN 0.235 nan 8.380 nan 0.000 0.426 242 F N -0.477 119.532 119.950 0.100 0.000 2.724 242 F HA 0.440 4.979 4.527 0.020 0.000 0.310 242 F C -0.513 175.304 175.800 0.028 0.000 1.107 242 F CA -0.454 57.566 58.000 0.033 0.000 1.218 242 F CB 0.594 39.618 39.000 0.040 0.000 1.042 242 F HN -0.133 nan 8.300 nan 0.000 0.540 243 L N 0.818 122.127 121.223 0.144 0.000 2.526 243 L HA 0.604 4.956 4.340 0.021 0.000 0.263 243 L C -0.536 176.436 176.870 0.169 0.000 0.943 243 L CA -0.338 54.602 54.840 0.167 0.000 0.859 243 L CB 1.778 43.938 42.059 0.169 0.000 1.313 243 L HN 0.080 nan 8.230 nan 0.000 0.406 244 T N 0.580 115.275 114.554 0.236 0.000 2.829 244 T HA 0.927 5.289 4.350 0.021 0.000 0.280 244 T C -0.383 174.543 174.700 0.377 0.000 0.999 244 T CA -0.193 62.094 62.100 0.311 0.000 0.983 244 T CB 1.632 70.703 68.868 0.337 0.000 0.968 244 T HN 0.851 nan 8.240 nan 0.000 0.446 245 S N 2.504 118.383 115.700 0.298 0.000 2.588 245 S HA 0.790 5.273 4.470 0.021 0.000 0.275 245 S C -1.145 173.234 174.600 -0.368 0.000 1.130 245 S CA -0.996 57.196 58.200 -0.012 0.000 0.855 245 S CB 1.734 64.862 63.200 -0.121 0.000 1.116 245 S HN 1.058 nan 8.310 nan 0.000 0.472 246 I N 1.244 121.337 120.570 -0.795 0.000 2.582 246 I HA 0.478 4.661 4.170 0.021 0.000 0.292 246 I C -1.331 174.521 176.117 -0.441 0.000 1.066 246 I CA -0.623 60.176 61.300 -0.835 0.000 1.053 246 I CB 1.959 39.029 38.000 -1.550 0.000 1.241 246 I HN 1.018 nan 8.210 nan 0.000 0.421 247 H N 7.495 126.391 119.070 -0.290 0.000 2.638 247 H HA 0.512 5.081 4.556 0.021 0.000 0.317 247 H C -1.254 174.024 175.328 -0.084 0.000 1.006 247 H CA -0.857 55.107 56.048 -0.141 0.000 1.222 247 H CB 1.302 31.042 29.762 -0.037 0.000 1.419 247 H HN 0.466 nan 8.280 nan 0.000 0.489 248 I N 6.886 127.485 120.570 0.049 0.000 2.315 248 I HA 0.147 4.329 4.170 0.021 0.000 0.291 248 I C -0.408 175.635 176.117 -0.123 0.000 1.006 248 I CA -0.314 60.975 61.300 -0.019 0.000 1.265 248 I CB 1.156 39.169 38.000 0.022 0.000 1.387 248 I HN 0.358 nan 8.210 nan 0.000 0.475 249 L N 6.043 127.129 121.223 -0.228 0.000 2.344 249 L HA 0.452 4.804 4.340 0.021 0.000 0.272 249 L C 0.237 177.010 176.870 -0.161 0.000 1.035 249 L CA -0.853 53.852 54.840 -0.225 0.000 0.807 249 L CB 0.801 42.705 42.059 -0.259 0.000 1.237 249 L HN 0.662 nan 8.230 nan 0.000 0.442 250 N N -0.221 118.411 118.700 -0.113 0.000 2.696 250 N HA -0.154 4.599 4.740 0.021 0.000 0.256 250 N C -0.651 174.822 175.510 -0.061 0.000 1.031 250 N CA -0.153 52.848 53.050 -0.081 0.000 0.730 250 N CB -1.041 37.392 38.487 -0.091 0.000 0.894 250 N HN 0.240 nan 8.380 nan 0.000 0.544 251 V N 0.702 120.594 119.914 -0.037 0.000 2.617 251 V HA -0.000 4.132 4.120 0.021 0.000 0.304 251 V C 0.799 176.891 176.094 -0.003 0.000 1.040 251 V CA 0.722 63.016 62.300 -0.010 0.000 1.149 251 V CB 0.496 32.325 31.823 0.011 0.000 0.914 251 V HN 0.534 nan 8.190 nan 0.000 0.487 252 D N 2.573 122.978 120.400 0.008 0.000 2.614 252 D HA 0.337 4.989 4.640 0.021 0.000 0.264 252 D C 0.813 177.130 176.300 0.029 0.000 1.092 252 D CA -0.469 53.538 54.000 0.012 0.000 1.071 252 D CB 1.204 42.004 40.800 0.001 0.000 1.443 252 D HN 0.175 nan 8.370 nan 0.000 0.528 253 S N -0.790 114.924 115.700 0.024 0.000 2.400 253 S HA -0.120 4.362 4.470 0.021 0.000 0.232 253 S C 1.859 176.481 174.600 0.037 0.000 1.025 253 S CA 1.321 59.538 58.200 0.029 0.000 0.993 253 S CB -0.606 62.606 63.200 0.020 0.000 0.808 253 S HN 0.646 nan 8.310 nan 0.000 0.478 254 A N 1.345 124.187 122.820 0.035 0.000 2.121 254 A HA -0.073 4.260 4.320 0.021 0.000 0.218 254 A C 1.461 179.085 177.584 0.066 0.000 1.154 254 A CA 1.074 53.134 52.037 0.039 0.000 0.679 254 A CB -0.230 18.789 19.000 0.032 0.000 0.795 254 A HN 0.335 nan 8.150 nan 0.000 0.458 255 D N -0.163 120.297 120.400 0.101 0.000 2.348 255 D HA 0.064 4.716 4.640 0.021 0.000 0.211 255 D C 0.277 176.713 176.300 0.228 0.000 0.998 255 D CA 0.212 54.331 54.000 0.198 0.000 0.873 255 D CB 0.087 41.000 40.800 0.188 0.000 0.925 255 D HN 0.247 nan 8.370 nan 0.000 0.524 256 I N 1.103 121.753 120.570 0.133 0.000 2.416 256 I HA 0.406 4.589 4.170 0.021 0.000 0.288 256 I C 1.398 177.576 176.117 0.101 0.000 1.051 256 I CA 0.427 61.804 61.300 0.128 0.000 1.375 256 I CB 0.375 38.422 38.000 0.079 0.000 1.407 256 I HN 0.039 nan 8.210 nan 0.000 0.516 257 G N 6.115 114.999 108.800 0.140 0.000 2.278 257 G HA2 -0.046 3.927 3.960 0.021 0.000 0.265 257 G HA3 -0.046 3.927 3.960 0.021 0.000 0.265 257 G C -1.062 173.907 174.900 0.114 0.000 1.329 257 G CA -0.776 44.368 45.100 0.074 0.000 1.017 257 G HN 0.591 nan 8.290 nan 0.000 0.472 258 E N -0.469 119.734 120.200 0.005 0.000 2.266 258 E HA 0.618 4.980 4.350 0.021 0.000 0.277 258 E C -1.243 175.306 176.600 -0.085 0.000 1.018 258 E CA -0.556 55.875 56.400 0.051 0.000 0.840 258 E CB 0.809 30.517 29.700 0.015 0.000 1.082 258 E HN 0.383 nan 8.360 nan 0.000 0.395 259 Y N 1.709 122.058 120.300 0.081 0.000 2.446 259 Y HA 0.298 4.860 4.550 0.020 0.000 0.345 259 Y C -0.577 175.383 175.900 0.100 0.000 0.984 259 Y CA -0.823 57.362 58.100 0.142 0.000 1.058 259 Y CB 2.149 40.754 38.460 0.242 0.000 1.220 259 Y HN 0.438 nan 8.280 nan 0.000 0.455 260 Q N 1.393 121.317 119.800 0.206 0.000 2.340 260 Q HA 0.563 4.915 4.340 0.021 0.000 0.268 260 Q C -1.307 174.581 176.000 -0.187 0.000 1.031 260 Q CA -0.479 55.320 55.803 -0.006 0.000 0.804 260 Q CB 2.452 31.172 28.738 -0.030 0.000 1.286 260 Q HN 0.707 nan 8.270 nan 0.000 0.448 261 C N 3.067 121.996 119.300 -0.619 0.000 2.319 261 C HA 0.649 5.122 4.460 0.021 0.000 0.323 261 C C -0.796 173.894 174.990 -0.500 0.000 1.277 261 C CA -0.552 57.822 59.018 -1.073 0.000 1.517 261 C CB -0.121 26.477 27.740 -1.903 0.000 2.206 261 C HN 0.850 nan 8.230 nan 0.000 0.486 262 K N 4.561 124.832 120.400 -0.215 0.000 2.235 262 K HA 0.752 5.084 4.320 0.021 0.000 0.266 262 K C -0.656 175.992 176.600 0.081 0.000 0.980 262 K CA -0.187 56.106 56.287 0.011 0.000 0.849 262 K CB 1.344 33.858 32.500 0.023 0.000 1.098 262 K HN 0.850 nan 8.250 nan 0.000 0.445 263 A N 2.499 125.428 122.820 0.182 0.000 2.343 263 A HA 0.590 4.923 4.320 0.021 0.000 0.316 263 A C -0.984 176.650 177.584 0.084 0.000 1.104 263 A CA -0.663 51.410 52.037 0.060 0.000 0.768 263 A CB 1.272 20.134 19.000 -0.229 0.000 1.213 263 A HN 0.757 nan 8.150 nan 0.000 0.456 264 S N 1.828 117.617 115.700 0.148 0.000 2.569 264 S HA 0.835 5.317 4.470 0.021 0.000 0.280 264 S C -0.658 174.076 174.600 0.222 0.000 1.111 264 S CA -0.631 57.666 58.200 0.161 0.000 0.887 264 S CB 1.765 65.024 63.200 0.098 0.000 1.095 264 S HN 1.206 nan 8.310 nan 0.000 0.476 265 N N 0.092 118.889 118.700 0.162 0.000 3.343 265 N HA 0.412 5.164 4.740 0.021 0.000 0.330 265 N C -0.281 175.242 175.510 0.022 0.000 1.560 265 N CA -0.698 52.382 53.050 0.050 0.000 0.752 265 N CB -0.546 37.905 38.487 -0.061 0.000 1.863 265 N HN 0.378 nan 8.380 nan 0.000 0.636 266 D N -0.954 119.437 120.400 -0.016 0.000 2.228 266 D HA -0.090 4.563 4.640 0.021 0.000 0.203 266 D C 1.316 177.616 176.300 -0.000 0.000 0.988 266 D CA 1.767 55.760 54.000 -0.011 0.000 0.864 266 D CB 0.030 40.815 40.800 -0.026 0.000 0.928 266 D HN 0.460 nan 8.370 nan 0.000 0.469 267 V N -4.920 115.000 119.914 0.010 0.000 3.432 267 V HA 0.661 4.793 4.120 0.021 0.000 0.298 267 V C 0.681 176.792 176.094 0.029 0.000 1.464 267 V CA 0.437 62.744 62.300 0.011 0.000 1.046 267 V CB 0.782 32.608 31.823 0.004 0.000 0.887 267 V HN 0.087 nan 8.190 nan 0.000 0.441 268 G N 0.119 108.949 108.800 0.050 0.000 2.342 268 G HA2 0.577 4.549 3.960 0.021 0.000 0.297 268 G HA3 0.577 4.549 3.960 0.021 0.000 0.297 268 G C -1.075 173.876 174.900 0.085 0.000 1.313 268 G CA 0.147 45.284 45.100 0.063 0.000 0.830 268 G HN 1.122 nan 8.290 nan 0.000 0.506 269 S N -1.645 114.109 115.700 0.089 0.000 2.651 269 S HA 0.885 5.367 4.470 0.021 0.000 0.279 269 S C -1.545 173.152 174.600 0.163 0.000 1.148 269 S CA -0.863 57.399 58.200 0.103 0.000 0.837 269 S CB 2.428 65.663 63.200 0.058 0.000 1.138 269 S HN 1.597 nan 8.310 nan 0.000 0.478 270 Y N -0.643 119.670 120.300 0.021 0.000 2.604 270 Y HA 0.533 5.096 4.550 0.020 0.000 0.331 270 Y C -1.103 174.920 175.900 0.206 0.000 1.158 270 Y CA -0.306 57.839 58.100 0.075 0.000 1.056 270 Y CB 2.344 40.817 38.460 0.021 0.000 1.330 270 Y HN 0.928 nan 8.280 nan 0.000 0.457 271 T N 3.175 117.848 114.554 0.199 0.000 2.841 271 T HA 0.386 4.749 4.350 0.021 0.000 0.283 271 T C -1.399 173.311 174.700 0.018 0.000 1.000 271 T CA -0.411 61.738 62.100 0.082 0.000 0.977 271 T CB 1.017 69.829 68.868 -0.093 0.000 0.979 271 T HN 0.690 nan 8.240 nan 0.000 0.446 272 c N 4.033 122.355 118.600 -0.463 0.000 2.355 272 c HA 0.824 5.406 4.570 0.021 0.000 0.332 272 c C -0.436 173.444 174.090 -0.350 0.000 1.255 272 c CA -0.224 55.755 56.329 -0.582 0.000 1.792 272 c CB -0.543 41.141 42.510 -1.376 0.000 2.300 272 c HN 0.720 nan 8.230 nan 0.000 0.515 273 V N 5.769 125.580 119.914 -0.172 0.000 2.448 273 V HA 0.857 4.989 4.120 0.021 0.000 0.295 273 V C 0.682 176.770 176.094 -0.011 0.000 1.025 273 V CA 0.101 62.360 62.300 -0.068 0.000 0.859 273 V CB 1.329 33.131 31.823 -0.035 0.000 0.988 273 V HN 1.188 nan 8.190 nan 0.000 0.431 274 G N 2.496 111.342 108.800 0.077 0.000 2.642 274 G HA2 0.787 4.759 3.960 0.021 0.000 0.293 274 G HA3 0.787 4.759 3.960 0.021 0.000 0.293 274 G C -0.877 174.133 174.900 0.183 0.000 1.341 274 G CA -0.408 44.755 45.100 0.104 0.000 0.916 274 G HN 0.914 nan 8.290 nan 0.000 0.474 275 S N -0.441 115.347 115.700 0.148 0.000 2.548 275 S HA 0.744 5.227 4.470 0.021 0.000 0.286 275 S C -0.954 173.731 174.600 0.142 0.000 1.098 275 S CA -0.820 57.494 58.200 0.190 0.000 0.930 275 S CB 1.945 65.224 63.200 0.133 0.000 1.070 275 S HN 0.479 nan 8.310 nan 0.000 0.480 276 I N 3.092 123.778 120.570 0.193 0.000 2.404 276 I HA 0.508 4.691 4.170 0.021 0.000 0.293 276 I C 0.748 176.935 176.117 0.118 0.000 0.992 276 I CA -0.138 61.234 61.300 0.120 0.000 1.149 276 I CB 1.337 39.417 38.000 0.134 0.000 1.315 276 I HN 1.048 nan 8.210 nan 0.000 0.446 277 T N 4.101 118.702 114.554 0.078 0.000 2.940 277 T HA 0.771 5.133 4.350 0.021 0.000 0.288 277 T C -0.722 174.010 174.700 0.052 0.000 1.045 277 T CA -0.787 61.352 62.100 0.064 0.000 1.018 277 T CB 2.263 71.162 68.868 0.052 0.000 1.151 277 T HN 0.296 nan 8.240 nan 0.000 0.529 278 L N 0.708 121.957 121.223 0.043 0.000 2.346 278 L HA 0.657 5.009 4.340 0.021 0.000 0.276 278 L C -0.335 176.551 176.870 0.026 0.000 1.006 278 L CA -0.713 54.148 54.840 0.035 0.000 0.817 278 L CB 1.750 43.830 42.059 0.034 0.000 1.272 278 L HN 0.882 nan 8.230 nan 0.000 0.421 279 K N 4.716 125.129 120.400 0.022 0.000 2.211 279 K HA 0.758 5.090 4.320 0.021 0.000 0.275 279 K C -0.199 176.409 176.600 0.014 0.000 1.024 279 K CA 0.396 56.693 56.287 0.017 0.000 0.887 279 K CB 0.848 33.357 32.500 0.014 0.000 1.084 279 K HN 1.063 nan 8.250 nan 0.000 0.463 280 A N 0.000 122.827 122.820 0.012 0.000 2.254 280 A HA 0.000 4.332 4.320 0.021 0.000 0.244 280 A CA 0.000 52.043 52.037 0.010 0.000 0.836 280 A CB 0.000 19.005 19.000 0.008 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486