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 1gaj_1_A DATA FIRST_RESID 5 DATA SEQUENCE MEILRTENIV KYFGEFKALD GVSISVNKGD VTLIIGPNGS GKSTLINVIT DATA SEQUENCE GFLKADEGRV YFENKDITNK EPAELYHYGI VRTFQTPQPL KEMTVLENLL DATA SEQUENCE IGEINPGESP LNSLFYKKWI PKEEEMVEKA FKILEFLKLS HLYDRKAGEL DATA SEQUENCE SGGQMKLVEI GRALMTNPKM IVMDQPIAGV APGLAHDIFN HVLELKAKGI DATA SEQUENCE TFLIIEHRLD IVLNYIDHLY VMFNGQIIAE GRGEEEIKNV LSDPKVVEIY DATA SEQUENCE IGE 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.262 176.300 -0.063 0.000 1.140 5 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 5 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 6 E N 2.775 122.935 120.200 -0.066 0.000 2.316 6 E HA 0.182 4.532 4.350 -0.000 0.000 0.275 6 E C 0.146 176.681 176.600 -0.108 0.000 1.029 6 E CA -0.007 56.351 56.400 -0.070 0.000 0.871 6 E CB 1.362 31.030 29.700 -0.053 0.000 1.022 6 E HN 0.480 nan 8.360 nan 0.000 0.418 7 I N 4.715 125.213 120.570 -0.120 0.000 3.790 7 I HA 0.172 4.342 4.170 -0.000 0.000 0.305 7 I C -0.528 175.451 176.117 -0.230 0.000 1.253 7 I CA 0.034 61.177 61.300 -0.260 0.000 1.355 7 I CB 0.693 38.537 38.000 -0.259 0.000 1.137 7 I HN 0.468 nan 8.210 nan 0.000 0.435 8 L N 1.765 122.978 121.223 -0.017 0.000 2.455 8 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 8 L C -1.015 175.916 176.870 0.102 0.000 0.968 8 L CA -0.274 54.636 54.840 0.117 0.000 0.827 8 L CB 1.597 43.794 42.059 0.231 0.000 1.317 8 L HN 0.181 nan 8.230 nan 0.000 0.407 9 R N 0.947 121.525 120.500 0.131 0.000 2.668 9 R HA 0.843 5.183 4.340 -0.000 0.000 0.272 9 R C -1.611 174.774 176.300 0.141 0.000 1.019 9 R CA -0.428 55.739 56.100 0.112 0.000 0.894 9 R CB 1.736 32.080 30.300 0.073 0.000 1.228 9 R HN 0.583 nan 8.270 nan 0.000 0.460 10 T N -1.137 113.471 114.554 0.090 0.000 2.841 10 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 10 T C -0.633 174.108 174.700 0.069 0.000 1.000 10 T CA -0.946 61.199 62.100 0.075 0.000 0.977 10 T CB 1.741 70.616 68.868 0.012 0.000 0.979 10 T HN 0.673 nan 8.240 nan 0.000 0.446 11 E N 2.832 123.088 120.200 0.093 0.000 2.101 11 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 11 E C -0.402 176.218 176.600 0.033 0.000 0.897 11 E CA -0.971 55.472 56.400 0.071 0.000 0.744 11 E CB 0.533 30.305 29.700 0.121 0.000 1.140 11 E HN 0.667 nan 8.360 nan 0.000 0.419 12 N N 2.890 121.594 118.700 0.006 0.000 2.688 12 N HA -0.181 4.559 4.740 -0.000 0.000 0.258 12 N C -0.489 175.001 175.510 -0.033 0.000 1.016 12 N CA 0.644 53.684 53.050 -0.016 0.000 0.747 12 N CB -0.599 37.883 38.487 -0.008 0.000 0.895 12 N HN 0.533 nan 8.380 nan 0.000 0.543 13 I N 1.193 121.736 120.570 -0.046 0.000 2.533 13 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 13 I C 0.882 176.936 176.117 -0.104 0.000 1.109 13 I CA 0.072 61.334 61.300 -0.064 0.000 1.412 13 I CB 0.892 38.854 38.000 -0.062 0.000 1.396 13 I HN -0.106 nan 8.210 nan 0.000 0.543 14 V N 7.003 126.848 119.914 -0.115 0.000 2.680 14 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 14 V C -0.190 175.773 176.094 -0.218 0.000 1.052 14 V CA -0.884 61.298 62.300 -0.197 0.000 0.908 14 V CB 2.360 34.077 31.823 -0.176 0.000 1.001 14 V HN 0.664 nan 8.190 nan 0.000 0.431 15 K N 2.943 123.120 120.400 -0.372 0.000 2.501 15 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 15 K C -2.097 174.150 176.600 -0.589 0.000 0.934 15 K CA -0.548 55.507 56.287 -0.387 0.000 0.797 15 K CB 1.522 33.794 32.500 -0.380 0.000 1.270 15 K HN 0.522 nan 8.250 nan 0.000 0.431 16 Y N 2.899 122.940 120.300 -0.433 0.000 2.446 16 Y HA 0.574 5.124 4.550 -0.000 0.000 0.345 16 Y C -0.747 174.888 175.900 -0.440 0.000 0.984 16 Y CA -0.700 57.197 58.100 -0.338 0.000 1.058 16 Y CB 1.563 39.926 38.460 -0.162 0.000 1.220 16 Y HN 0.381 nan 8.280 nan 0.000 0.455 17 F N 2.203 122.318 119.950 0.276 0.000 2.552 17 F HA 0.543 5.070 4.527 0.000 0.000 0.369 17 F C 0.769 176.705 175.800 0.228 0.000 1.112 17 F CA -0.549 57.590 58.000 0.233 0.000 1.129 17 F CB 1.040 40.198 39.000 0.263 0.000 1.360 17 F HN 0.758 nan 8.300 nan 0.000 0.473 18 G N 2.381 111.366 108.800 0.308 0.000 2.559 18 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.282 18 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.282 18 G C 1.083 176.090 174.900 0.179 0.000 1.177 18 G CA 0.378 45.597 45.100 0.199 0.000 0.960 18 G HN 0.367 nan 8.290 nan 0.000 0.540 19 E N 0.039 120.362 120.200 0.205 0.000 2.340 19 E HA 0.215 4.565 4.350 -0.000 0.000 0.198 19 E C 1.031 177.818 176.600 0.312 0.000 0.961 19 E CA -0.188 56.328 56.400 0.193 0.000 0.905 19 E CB 0.226 30.004 29.700 0.130 0.000 0.884 19 E HN 0.350 nan 8.360 nan 0.000 0.491 20 F N 2.730 122.784 119.950 0.173 0.000 2.578 20 F HA 0.013 4.540 4.527 -0.000 0.000 0.376 20 F C 0.675 176.547 175.800 0.120 0.000 1.085 20 F CA 0.228 58.311 58.000 0.139 0.000 1.260 20 F CB 0.553 39.634 39.000 0.135 0.000 1.095 20 F HN -0.360 nan 8.300 nan 0.000 0.573 21 K N 6.273 126.219 120.400 -0.757 0.000 2.291 21 K HA 0.451 4.771 4.320 -0.000 0.000 0.242 21 K C 0.768 176.717 176.600 -1.085 0.000 1.098 21 K CA 0.072 55.852 56.287 -0.846 0.000 1.036 21 K CB 0.398 32.530 32.500 -0.615 0.000 1.655 21 K HN 0.873 nan 8.250 nan 0.000 0.432 22 A N 4.557 126.863 122.820 -0.857 0.000 1.940 22 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 22 A C 0.687 178.109 177.584 -0.269 0.000 1.176 22 A CA 1.082 52.907 52.037 -0.354 0.000 0.631 22 A CB -0.089 19.035 19.000 0.207 0.000 0.814 22 A HN 0.578 nan 8.150 nan 0.000 0.446 23 L N -1.355 119.664 121.223 -0.340 0.000 2.341 23 L HA 0.471 4.811 4.340 -0.000 0.000 0.267 23 L C -1.145 175.530 176.870 -0.325 0.000 1.009 23 L CA -0.687 53.998 54.840 -0.258 0.000 0.819 23 L CB 2.053 43.992 42.059 -0.201 0.000 1.323 23 L HN 0.091 nan 8.230 nan 0.000 0.425 24 D N 1.475 121.735 120.400 -0.233 0.000 2.429 24 D HA 0.263 4.903 4.640 -0.000 0.000 0.255 24 D C 0.355 176.574 176.300 -0.136 0.000 1.257 24 D CA 0.016 53.888 54.000 -0.213 0.000 0.890 24 D CB 1.191 41.873 40.800 -0.196 0.000 1.267 24 D HN 0.757 nan 8.370 nan 0.000 0.521 25 G N 2.014 110.739 108.800 -0.126 0.000 2.359 25 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.298 25 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.298 25 G C 0.234 175.094 174.900 -0.066 0.000 1.030 25 G CA 0.278 45.331 45.100 -0.078 0.000 1.149 25 G HN 0.403 nan 8.290 nan 0.000 0.512 26 V N 0.888 120.755 119.914 -0.078 0.000 2.461 26 V HA 0.580 4.700 4.120 -0.000 0.000 0.275 26 V C 0.635 176.689 176.094 -0.066 0.000 1.047 26 V CA 0.082 62.335 62.300 -0.078 0.000 0.955 26 V CB 1.624 33.388 31.823 -0.098 0.000 0.988 26 V HN 0.565 nan 8.190 nan 0.000 0.471 27 S N 6.423 122.088 115.700 -0.058 0.000 2.502 27 S HA 0.828 5.298 4.470 -0.000 0.000 0.304 27 S C -0.491 174.070 174.600 -0.065 0.000 1.097 27 S CA -0.551 57.630 58.200 -0.032 0.000 1.045 27 S CB 1.585 64.789 63.200 0.005 0.000 1.019 27 S HN 0.722 nan 8.310 nan 0.000 0.481 28 I N -0.902 119.634 120.570 -0.057 0.000 2.827 28 I HA 0.819 4.989 4.170 -0.000 0.000 0.298 28 I C -0.943 175.237 176.117 0.105 0.000 1.235 28 I CA -0.605 60.654 61.300 -0.068 0.000 1.021 28 I CB 2.229 39.965 38.000 -0.440 0.000 1.259 28 I HN 0.527 nan 8.210 nan 0.000 0.427 29 S N 3.387 119.251 115.700 0.273 0.000 2.521 29 S HA 0.847 5.317 4.470 -0.000 0.000 0.295 29 S C -1.152 173.559 174.600 0.184 0.000 1.098 29 S CA -0.416 57.894 58.200 0.183 0.000 0.999 29 S CB 1.833 65.114 63.200 0.134 0.000 1.034 29 S HN 0.549 nan 8.310 nan 0.000 0.483 30 V N 4.933 124.887 119.914 0.068 0.000 2.577 30 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 30 V C -0.424 175.638 176.094 -0.053 0.000 1.042 30 V CA -1.038 61.254 62.300 -0.013 0.000 0.872 30 V CB 1.641 33.524 31.823 0.100 0.000 0.998 30 V HN 0.948 nan 8.190 nan 0.000 0.423 31 N N 2.668 121.294 118.700 -0.123 0.000 2.530 31 N HA 0.291 5.031 4.740 -0.000 0.000 0.277 31 N C -0.102 175.388 175.510 -0.034 0.000 1.168 31 N CA -0.605 52.397 53.050 -0.080 0.000 0.979 31 N CB 0.983 39.415 38.487 -0.091 0.000 1.141 31 N HN 0.662 nan 8.380 nan 0.000 0.459 32 K N 1.121 121.500 120.400 -0.036 0.000 2.524 32 K HA -0.050 4.270 4.320 -0.000 0.000 0.279 32 K C 0.899 177.512 176.600 0.022 0.000 0.993 32 K CA 0.871 57.149 56.287 -0.016 0.000 1.030 32 K CB -0.016 32.462 32.500 -0.038 0.000 0.891 32 K HN 0.762 nan 8.250 nan 0.000 0.488 33 G N 2.671 111.504 108.800 0.056 0.000 2.168 33 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 33 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 33 G C -0.326 174.654 174.900 0.133 0.000 0.977 33 G CA 0.530 45.690 45.100 0.099 0.000 0.659 33 G HN 0.742 nan 8.290 nan 0.000 0.533 34 D N -0.769 119.701 120.400 0.116 0.000 2.312 34 D HA 0.560 5.200 4.640 -0.000 0.000 0.248 34 D C 0.303 176.739 176.300 0.227 0.000 1.086 34 D CA -0.265 53.813 54.000 0.131 0.000 0.948 34 D CB 1.730 42.557 40.800 0.046 0.000 1.162 34 D HN 0.068 nan 8.370 nan 0.000 0.446 35 V N 2.022 122.072 119.914 0.228 0.000 2.293 35 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 35 V C -0.064 176.186 176.094 0.261 0.000 1.021 35 V CA -0.445 62.020 62.300 0.276 0.000 0.815 35 V CB 1.162 33.116 31.823 0.218 0.000 1.025 35 V HN 0.464 nan 8.190 nan 0.000 0.448 36 T N 6.475 121.203 114.554 0.290 0.000 2.767 36 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 36 T C -0.452 174.417 174.700 0.281 0.000 0.973 36 T CA -0.210 62.083 62.100 0.321 0.000 0.996 36 T CB 1.483 70.587 68.868 0.393 0.000 0.927 36 T HN 0.384 nan 8.240 nan 0.000 0.456 37 L N 4.388 125.750 121.223 0.232 0.000 2.334 37 L HA 0.746 5.086 4.340 -0.000 0.000 0.273 37 L C -1.246 175.734 176.870 0.184 0.000 1.013 37 L CA -0.655 54.296 54.840 0.185 0.000 0.816 37 L CB 1.101 43.240 42.059 0.134 0.000 1.278 37 L HN 0.634 nan 8.230 nan 0.000 0.431 38 I N 5.525 126.185 120.570 0.150 0.000 2.545 38 I HA 0.530 4.699 4.170 -0.000 0.000 0.292 38 I C -0.537 175.623 176.117 0.073 0.000 1.040 38 I CA -0.655 60.733 61.300 0.147 0.000 1.068 38 I CB 1.984 40.061 38.000 0.127 0.000 1.251 38 I HN 0.682 nan 8.210 nan 0.000 0.424 39 I N 2.284 122.907 120.570 0.088 0.000 3.174 39 I HA 1.071 5.241 4.170 -0.000 0.000 0.313 39 I C -0.439 175.766 176.117 0.147 0.000 1.155 39 I CA -0.522 60.818 61.300 0.067 0.000 0.977 39 I CB 2.612 40.661 38.000 0.082 0.000 1.248 39 I HN 0.634 nan 8.210 nan 0.000 0.453 40 G N 1.732 110.670 108.800 0.230 0.000 2.358 40 G HA2 0.359 4.319 3.960 -0.000 0.000 0.303 40 G HA3 0.359 4.319 3.960 -0.000 0.000 0.303 40 G C -3.447 171.631 174.900 0.296 0.000 1.537 40 G CA -0.773 44.460 45.100 0.221 0.000 0.928 40 G HN 0.570 nan 8.290 nan 0.000 0.656 41 P HA 0.124 nan 4.420 nan 0.000 0.270 41 P C -0.005 177.419 177.300 0.207 0.000 1.223 41 P CA -0.206 62.992 63.100 0.164 0.000 0.785 41 P CB 0.624 32.295 31.700 -0.048 0.000 0.923 42 N N 0.246 119.048 118.700 0.169 0.000 2.412 42 N HA 0.258 4.997 4.740 -0.000 0.000 0.258 42 N C 1.263 176.826 175.510 0.089 0.000 1.236 42 N CA 1.193 54.312 53.050 0.115 0.000 0.882 42 N CB -0.284 38.228 38.487 0.042 0.000 1.066 42 N HN 0.789 nan 8.380 nan 0.000 0.465 43 G N 0.298 109.149 108.800 0.084 0.000 2.163 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.213 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.213 43 G C 0.668 175.604 174.900 0.060 0.000 0.991 43 G CA 0.221 45.361 45.100 0.067 0.000 0.653 43 G HN 0.641 nan 8.290 nan 0.000 0.518 44 S N -0.343 115.396 115.700 0.065 0.000 2.575 44 S HA 0.444 4.914 4.470 -0.000 0.000 0.215 44 S C 2.018 176.638 174.600 0.034 0.000 0.966 44 S CA 1.177 59.389 58.200 0.019 0.000 0.911 44 S CB 0.535 63.784 63.200 0.082 0.000 0.780 44 S HN 2.277 nan 8.310 nan 0.000 0.514 45 G N 2.004 110.855 108.800 0.084 0.000 2.132 45 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.234 45 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.234 45 G C 0.749 175.693 174.900 0.073 0.000 0.989 45 G CA 0.422 45.575 45.100 0.089 0.000 0.676 45 G HN 0.512 nan 8.290 nan 0.000 0.522 46 K N 0.343 120.791 120.400 0.081 0.000 2.032 46 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 46 K C 2.609 179.253 176.600 0.073 0.000 1.048 46 K CA 1.685 58.014 56.287 0.071 0.000 0.927 46 K CB -0.331 32.219 32.500 0.084 0.000 0.712 46 K HN 0.332 nan 8.250 nan 0.000 0.441 47 S N 0.701 116.456 115.700 0.091 0.000 2.345 47 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 47 S C 2.122 176.784 174.600 0.104 0.000 1.031 47 S CA 1.726 59.980 58.200 0.089 0.000 0.996 47 S CB -0.385 62.869 63.200 0.089 0.000 0.882 47 S HN 0.347 nan 8.310 nan 0.000 0.445 48 T N 2.974 117.610 114.554 0.137 0.000 2.699 48 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 48 T C 1.770 176.535 174.700 0.107 0.000 1.036 48 T CA 1.382 63.591 62.100 0.181 0.000 1.147 48 T CB -0.551 68.466 68.868 0.249 0.000 0.862 48 T HN 0.210 nan 8.240 nan 0.000 0.446 49 L N 1.101 122.363 121.223 0.064 0.000 2.012 49 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 49 L C 2.079 178.972 176.870 0.037 0.000 1.073 49 L CA 1.645 56.500 54.840 0.025 0.000 0.748 49 L CB -0.811 41.247 42.059 -0.001 0.000 0.891 49 L HN 0.131 nan 8.230 nan 0.000 0.431 50 I N 0.269 120.870 120.570 0.053 0.000 2.226 50 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 50 I C 2.300 178.469 176.117 0.087 0.000 1.100 50 I CA 1.169 62.503 61.300 0.056 0.000 1.374 50 I CB -1.673 36.357 38.000 0.050 0.000 1.057 50 I HN 0.424 nan 8.210 nan 0.000 0.413 51 N N 0.533 119.304 118.700 0.119 0.000 2.188 51 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 51 N C 2.063 177.674 175.510 0.168 0.000 1.018 51 N CA 0.952 54.119 53.050 0.196 0.000 0.858 51 N CB -0.180 38.429 38.487 0.203 0.000 0.989 51 N HN 0.167 nan 8.380 nan 0.000 0.426 52 V N 2.313 122.285 119.914 0.096 0.000 2.261 52 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 52 V C 2.348 178.448 176.094 0.010 0.000 1.047 52 V CA 1.138 63.462 62.300 0.041 0.000 1.015 52 V CB -0.367 31.459 31.823 0.005 0.000 0.642 52 V HN 0.228 nan 8.190 nan 0.000 0.446 53 I N 1.218 121.796 120.570 0.014 0.000 2.163 53 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 53 I C 2.553 178.655 176.117 -0.025 0.000 1.085 53 I CA 2.249 63.544 61.300 -0.009 0.000 1.347 53 I CB -1.266 36.738 38.000 0.007 0.000 1.044 53 I HN 0.520 nan 8.210 nan 0.000 0.408 54 T N -1.614 112.958 114.554 0.031 0.000 3.118 54 T HA 0.191 4.540 4.350 -0.000 0.000 0.260 54 T C 1.519 176.147 174.700 -0.119 0.000 1.139 54 T CA 0.634 62.757 62.100 0.038 0.000 1.085 54 T CB 0.136 69.145 68.868 0.235 0.000 0.934 54 T HN 0.635 nan 8.240 nan 0.000 0.518 55 G N 0.563 109.290 108.800 -0.122 0.000 2.157 55 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 55 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 55 G C 0.331 175.018 174.900 -0.356 0.000 0.979 55 G CA 0.059 45.010 45.100 -0.249 0.000 0.650 55 G HN 0.531 nan 8.290 nan 0.000 0.529 56 F N 0.154 120.136 119.950 0.054 0.000 2.789 56 F HA 0.522 5.049 4.527 -0.000 0.000 0.300 56 F C 1.377 177.221 175.800 0.075 0.000 1.132 56 F CA 0.438 58.483 58.000 0.076 0.000 1.404 56 F CB 0.336 39.401 39.000 0.108 0.000 1.114 56 F HN 0.120 nan 8.300 nan 0.000 0.584 57 L N 0.105 121.422 121.223 0.156 0.000 2.371 57 L HA 0.430 4.770 4.340 -0.000 0.000 0.262 57 L C -0.479 176.415 176.870 0.041 0.000 1.006 57 L CA -1.213 53.703 54.840 0.126 0.000 0.818 57 L CB 2.028 44.185 42.059 0.163 0.000 1.354 57 L HN -0.359 nan 8.230 nan 0.000 0.415 58 K N 1.743 122.158 120.400 0.025 0.000 2.201 58 K HA 0.534 4.854 4.320 -0.000 0.000 0.278 58 K C -0.363 176.217 176.600 -0.034 0.000 1.027 58 K CA -0.395 55.885 56.287 -0.012 0.000 0.909 58 K CB 1.917 34.414 32.500 -0.006 0.000 1.062 58 K HN 0.655 nan 8.250 nan 0.000 0.465 59 A N 3.207 126.000 122.820 -0.045 0.000 2.404 59 A HA 0.090 4.410 4.320 -0.000 0.000 0.273 59 A C 0.580 178.140 177.584 -0.040 0.000 1.144 59 A CA -0.271 51.733 52.037 -0.056 0.000 0.806 59 A CB 0.074 19.040 19.000 -0.058 0.000 1.080 59 A HN 0.632 nan 8.150 nan 0.000 0.509 60 D N 0.879 121.260 120.400 -0.031 0.000 2.149 60 D HA -0.004 4.636 4.640 -0.000 0.000 0.201 60 D C 0.346 176.661 176.300 0.024 0.000 0.972 60 D CA 1.404 55.418 54.000 0.023 0.000 0.835 60 D CB 0.402 41.286 40.800 0.140 0.000 0.966 60 D HN 0.615 nan 8.370 nan 0.000 0.476 61 E N -1.186 119.018 120.200 0.006 0.000 2.408 61 E HA 0.553 4.902 4.350 -0.000 0.000 0.275 61 E C 0.299 176.886 176.600 -0.023 0.000 0.935 61 E CA -0.606 55.795 56.400 0.002 0.000 0.775 61 E CB 2.334 32.048 29.700 0.024 0.000 1.277 61 E HN 0.102 nan 8.360 nan 0.000 0.455 62 G N 1.223 110.014 108.800 -0.015 0.000 2.710 62 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.668 62 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.668 62 G C -0.770 174.116 174.900 -0.024 0.000 1.320 62 G CA -0.551 44.542 45.100 -0.013 0.000 0.860 62 G HN 0.430 nan 8.290 nan 0.000 0.538 63 R N -1.742 118.753 120.500 -0.009 0.000 2.855 63 R HA 0.779 5.118 4.340 -0.000 0.000 0.266 63 R C -1.104 175.167 176.300 -0.048 0.000 1.034 63 R CA -0.955 55.107 56.100 -0.063 0.000 0.944 63 R CB 2.351 32.614 30.300 -0.062 0.000 1.219 63 R HN 0.628 nan 8.270 nan 0.000 0.474 64 V N 1.533 121.347 119.914 -0.167 0.000 2.577 64 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 64 V C -1.548 174.419 176.094 -0.212 0.000 1.042 64 V CA -0.829 61.416 62.300 -0.091 0.000 0.872 64 V CB 1.630 33.401 31.823 -0.087 0.000 0.998 64 V HN 0.594 nan 8.190 nan 0.000 0.423 65 Y N 3.963 124.270 120.300 0.012 0.000 2.331 65 Y HA 0.610 5.160 4.550 -0.000 0.000 0.334 65 Y C -0.658 175.295 175.900 0.088 0.000 0.960 65 Y CA -0.598 57.514 58.100 0.020 0.000 1.130 65 Y CB 2.082 40.541 38.460 -0.002 0.000 1.164 65 Y HN 0.635 nan 8.280 nan 0.000 0.458 66 F N 3.737 123.714 119.950 0.045 0.000 2.375 66 F HA 0.375 4.902 4.527 -0.000 0.000 0.361 66 F C 0.300 176.140 175.800 0.067 0.000 1.117 66 F CA -1.010 57.006 58.000 0.027 0.000 1.037 66 F CB 0.632 39.612 39.000 -0.033 0.000 1.192 66 F HN 0.709 nan 8.300 nan 0.000 0.452 67 E N 3.930 123.882 120.200 -0.413 0.000 2.320 67 E HA -0.373 3.977 4.350 -0.000 0.000 0.234 67 E C 0.203 176.766 176.600 -0.063 0.000 1.183 67 E CA 0.797 57.017 56.400 -0.300 0.000 0.713 67 E CB -1.043 28.447 29.700 -0.350 0.000 1.226 67 E HN 0.812 nan 8.360 nan 0.000 0.382 68 N N -0.674 118.028 118.700 0.004 0.000 2.708 68 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 68 N C -0.718 174.930 175.510 0.230 0.000 1.123 68 N CA 1.957 55.045 53.050 0.064 0.000 0.739 68 N CB -0.220 38.247 38.487 -0.032 0.000 1.113 68 N HN 0.342 nan 8.380 nan 0.000 0.561 69 K N 0.820 121.374 120.400 0.256 0.000 2.244 69 K HA 0.372 4.692 4.320 -0.000 0.000 0.260 69 K C -1.210 175.423 176.600 0.056 0.000 0.951 69 K CA -0.794 55.608 56.287 0.192 0.000 0.826 69 K CB 1.059 33.646 32.500 0.144 0.000 1.108 69 K HN 0.090 nan 8.250 nan 0.000 0.433 70 D N 4.297 124.630 120.400 -0.111 0.000 2.358 70 D HA 0.064 4.704 4.640 -0.000 0.000 0.258 70 D C 0.582 176.650 176.300 -0.387 0.000 1.223 70 D CA -0.051 53.612 54.000 -0.561 0.000 0.886 70 D CB 0.323 40.850 40.800 -0.455 0.000 1.120 70 D HN 0.632 nan 8.370 nan 0.000 0.482 71 I N 0.048 120.365 120.570 -0.422 0.000 4.154 71 I HA 0.186 4.356 4.170 -0.000 0.000 0.334 71 I C 0.229 176.176 176.117 -0.284 0.000 1.371 71 I CA -0.565 60.501 61.300 -0.389 0.000 1.110 71 I CB 0.051 37.789 38.000 -0.436 0.000 1.085 71 I HN 0.001 nan 8.210 nan 0.000 0.398 72 T N 3.248 117.633 114.554 -0.282 0.000 2.867 72 T HA -0.077 4.273 4.350 -0.000 0.000 0.290 72 T C 0.671 175.282 174.700 -0.149 0.000 1.025 72 T CA 0.608 62.587 62.100 -0.201 0.000 1.146 72 T CB -0.242 68.508 68.868 -0.196 0.000 1.024 72 T HN 0.536 nan 8.240 nan 0.000 0.519 73 N N 0.882 119.510 118.700 -0.119 0.000 2.708 73 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 73 N C -0.301 175.154 175.510 -0.093 0.000 1.097 73 N CA 0.998 53.992 53.050 -0.094 0.000 0.710 73 N CB -0.736 37.708 38.487 -0.072 0.000 1.032 73 N HN 0.683 nan 8.380 nan 0.000 0.551 74 K N 0.939 121.272 120.400 -0.112 0.000 2.174 74 K HA 0.189 4.509 4.320 -0.000 0.000 0.275 74 K C 0.562 177.105 176.600 -0.096 0.000 1.015 74 K CA -0.622 55.614 56.287 -0.086 0.000 0.933 74 K CB 1.093 33.539 32.500 -0.089 0.000 1.025 74 K HN 0.003 nan 8.250 nan 0.000 0.463 75 E N 3.229 123.387 120.200 -0.071 0.000 2.398 75 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 75 E C -1.610 174.921 176.600 -0.116 0.000 1.046 75 E CA -1.784 54.552 56.400 -0.107 0.000 0.908 75 E CB 0.254 29.918 29.700 -0.060 0.000 0.963 75 E HN 0.374 nan 8.360 nan 0.000 0.431 76 P HA -0.221 nan 4.420 nan 0.000 0.218 76 P C 0.914 178.209 177.300 -0.008 0.000 1.146 76 P CA 1.616 64.592 63.100 -0.207 0.000 0.813 76 P CB 0.193 31.608 31.700 -0.476 0.000 0.778 77 A N 0.041 122.870 122.820 0.016 0.000 1.969 77 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 77 A C 2.347 180.063 177.584 0.221 0.000 1.169 77 A CA 1.451 53.547 52.037 0.099 0.000 0.635 77 A CB -1.060 17.988 19.000 0.081 0.000 0.810 77 A HN 0.168 nan 8.150 nan 0.000 0.445 78 E N -0.310 120.002 120.200 0.188 0.000 2.076 78 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 78 E C 1.880 178.677 176.600 0.329 0.000 0.979 78 E CA 0.500 57.071 56.400 0.286 0.000 0.807 78 E CB -0.128 29.680 29.700 0.179 0.000 0.761 78 E HN 0.621 nan 8.360 nan 0.000 0.454 79 L N 0.732 122.067 121.223 0.186 0.000 2.187 79 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 79 L C 2.511 179.459 176.870 0.130 0.000 1.100 79 L CA 0.924 55.852 54.840 0.146 0.000 0.765 79 L CB -0.632 41.401 42.059 -0.043 0.000 0.904 79 L HN 0.302 nan 8.230 nan 0.000 0.437 80 Y N 0.727 121.020 120.300 -0.011 0.000 2.207 80 Y HA -0.296 4.254 4.550 -0.000 0.000 0.287 80 Y C 2.645 178.438 175.900 -0.178 0.000 1.156 80 Y CA 1.557 59.583 58.100 -0.124 0.000 1.182 80 Y CB -0.592 37.749 38.460 -0.198 0.000 0.979 80 Y HN 0.239 nan 8.280 nan 0.000 0.521 81 H N -1.705 117.136 119.070 -0.382 0.000 2.546 81 H HA -0.095 4.461 4.556 -0.000 0.000 0.277 81 H C 1.031 176.068 175.328 -0.486 0.000 1.004 81 H CA 1.484 57.195 56.048 -0.561 0.000 1.231 81 H CB -0.231 29.265 29.762 -0.442 0.000 1.382 81 H HN 0.489 nan 8.280 nan 0.000 0.580 82 Y N -0.330 119.908 120.300 -0.103 0.000 2.500 82 Y HA 0.200 4.750 4.550 -0.000 0.000 0.270 82 Y C 1.814 177.656 175.900 -0.098 0.000 1.134 82 Y CA 0.504 58.574 58.100 -0.050 0.000 1.293 82 Y CB 0.817 39.245 38.460 -0.052 0.000 1.063 82 Y HN 0.263 nan 8.280 nan 0.000 0.534 83 G N 0.752 109.495 108.800 -0.094 0.000 2.134 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 83 G C -0.169 174.600 174.900 -0.218 0.000 0.993 83 G CA -0.203 44.841 45.100 -0.094 0.000 0.669 83 G HN 0.238 nan 8.290 nan 0.000 0.519 84 I N 0.136 120.524 120.570 -0.303 0.000 2.412 84 I HA 0.735 4.905 4.170 -0.000 0.000 0.296 84 I C 0.084 176.128 176.117 -0.122 0.000 0.987 84 I CA -1.161 59.944 61.300 -0.325 0.000 1.180 84 I CB 1.963 39.693 38.000 -0.450 0.000 1.340 84 I HN -0.015 nan 8.210 nan 0.000 0.455 85 V N 6.493 126.342 119.914 -0.108 0.000 3.087 85 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 85 V C -1.132 174.894 176.094 -0.112 0.000 1.187 85 V CA -0.593 61.679 62.300 -0.046 0.000 0.999 85 V CB 2.884 34.703 31.823 -0.007 0.000 1.049 85 V HN 0.790 nan 8.190 nan 0.000 0.431 86 R N 1.797 122.189 120.500 -0.180 0.000 2.711 86 R HA 0.684 5.023 4.340 -0.000 0.000 0.284 86 R C -0.582 175.326 176.300 -0.654 0.000 0.968 86 R CA -0.135 55.744 56.100 -0.369 0.000 0.924 86 R CB 2.043 32.111 30.300 -0.386 0.000 1.162 86 R HN 0.903 nan 8.270 nan 0.000 0.465 87 T N 0.536 114.803 114.554 -0.479 0.000 2.910 87 T HA 0.437 4.787 4.350 -0.000 0.000 0.293 87 T C -0.254 174.096 174.700 -0.583 0.000 1.015 87 T CA -0.347 61.520 62.100 -0.389 0.000 1.094 87 T CB 0.494 69.266 68.868 -0.161 0.000 0.968 87 T HN 0.292 nan 8.240 nan 0.000 0.521 88 F N 0.815 120.725 119.950 -0.066 0.000 2.482 88 F HA 0.407 4.934 4.527 -0.000 0.000 0.331 88 F C 0.656 176.413 175.800 -0.071 0.000 1.115 88 F CA -1.166 56.777 58.000 -0.095 0.000 0.955 88 F CB 1.944 40.877 39.000 -0.112 0.000 1.136 88 F HN 0.621 nan 8.300 nan 0.000 0.452 89 Q N 1.673 121.535 119.800 0.104 0.000 2.337 89 Q HA 0.147 4.487 4.340 -0.000 0.000 0.270 89 Q C -0.574 175.458 176.000 0.053 0.000 1.002 89 Q CA -0.022 55.812 55.803 0.051 0.000 0.888 89 Q CB 0.860 29.614 28.738 0.027 0.000 1.222 89 Q HN 0.712 nan 8.270 nan 0.000 0.400 90 T N 7.036 121.606 114.554 0.028 0.000 2.779 90 T HA 0.279 4.629 4.350 -0.000 0.000 0.296 90 T C -2.274 172.426 174.700 -0.001 0.000 0.938 90 T CA -1.029 61.078 62.100 0.011 0.000 1.119 90 T CB 0.784 69.651 68.868 0.000 0.000 0.891 90 T HN 0.514 nan 8.240 nan 0.000 0.526 91 P HA 0.246 nan 4.420 nan 0.000 0.274 91 P C 0.855 178.146 177.300 -0.014 0.000 1.246 91 P CA -0.559 62.533 63.100 -0.013 0.000 0.795 91 P CB 0.657 32.344 31.700 -0.021 0.000 1.006 92 Q N 2.120 121.913 119.800 -0.012 0.000 2.084 92 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 92 Q C -0.872 175.120 176.000 -0.014 0.000 0.978 92 Q CA 2.591 58.387 55.803 -0.012 0.000 0.844 92 Q CB -2.063 26.669 28.738 -0.010 0.000 0.898 92 Q HN 0.374 nan 8.270 nan 0.000 0.426 93 P HA -0.153 nan 4.420 nan 0.000 0.216 93 P C 0.811 178.100 177.300 -0.018 0.000 1.150 93 P CA 1.153 64.245 63.100 -0.014 0.000 0.837 93 P CB -0.055 31.638 31.700 -0.011 0.000 0.786 94 L N -0.980 120.230 121.223 -0.022 0.000 2.217 94 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 94 L C 2.066 178.918 176.870 -0.029 0.000 1.107 94 L CA 1.260 56.082 54.840 -0.029 0.000 0.783 94 L CB -0.572 41.468 42.059 -0.033 0.000 0.919 94 L HN -0.010 nan 8.230 nan 0.000 0.442 95 K N -0.281 120.105 120.400 -0.024 0.000 2.362 95 K HA -0.125 4.195 4.320 -0.000 0.000 0.200 95 K C 1.645 178.229 176.600 -0.025 0.000 1.046 95 K CA 0.600 56.872 56.287 -0.024 0.000 0.952 95 K CB 0.123 32.612 32.500 -0.018 0.000 0.753 95 K HN 0.162 nan 8.250 nan 0.000 0.466 96 E N 0.147 120.333 120.200 -0.023 0.000 2.435 96 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 96 E C 0.483 177.067 176.600 -0.028 0.000 1.029 96 E CA 0.543 56.929 56.400 -0.023 0.000 0.865 96 E CB 0.181 29.871 29.700 -0.017 0.000 0.833 96 E HN 0.334 nan 8.360 nan 0.000 0.510 97 M N 0.205 119.785 119.600 -0.033 0.000 2.444 97 M HA 0.146 4.626 4.480 -0.000 0.000 0.319 97 M C 0.796 177.064 176.300 -0.053 0.000 1.183 97 M CA -0.502 54.773 55.300 -0.041 0.000 1.032 97 M CB 1.265 33.840 32.600 -0.043 0.000 1.569 97 M HN -0.182 nan 8.290 nan 0.000 0.468 98 T N -1.403 113.114 114.554 -0.061 0.000 2.748 98 T HA 0.166 4.516 4.350 -0.000 0.000 0.304 98 T C 1.082 175.734 174.700 -0.080 0.000 1.041 98 T CA -0.895 61.157 62.100 -0.080 0.000 1.033 98 T CB 0.607 69.420 68.868 -0.092 0.000 0.995 98 T HN 0.413 nan 8.240 nan 0.000 0.536 99 V N 1.565 121.425 119.914 -0.091 0.000 2.407 99 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 99 V C 2.512 178.552 176.094 -0.091 0.000 1.055 99 V CA 1.742 63.992 62.300 -0.084 0.000 1.049 99 V CB -1.075 30.696 31.823 -0.086 0.000 0.662 99 V HN 0.819 nan 8.190 nan 0.000 0.455 100 L N 0.391 121.560 121.223 -0.090 0.000 2.017 100 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 100 L C 2.440 179.227 176.870 -0.139 0.000 1.073 100 L CA 1.981 56.735 54.840 -0.143 0.000 0.745 100 L CB -0.724 41.268 42.059 -0.111 0.000 0.894 100 L HN 0.379 nan 8.230 nan 0.000 0.432 101 E N -0.658 119.479 120.200 -0.105 0.000 2.118 101 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 101 E C 1.884 178.419 176.600 -0.109 0.000 0.992 101 E CA 1.205 57.540 56.400 -0.109 0.000 0.804 101 E CB -0.314 29.335 29.700 -0.084 0.000 0.741 101 E HN 0.598 nan 8.360 nan 0.000 0.458 102 N N 0.484 119.129 118.700 -0.092 0.000 2.381 102 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 102 N C 1.749 177.209 175.510 -0.084 0.000 1.025 102 N CA 0.689 53.692 53.050 -0.079 0.000 0.888 102 N CB 0.142 38.592 38.487 -0.061 0.000 0.965 102 N HN 0.201 nan 8.380 nan 0.000 0.438 103 L N 0.576 121.737 121.223 -0.103 0.000 2.162 103 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 103 L C 2.221 179.016 176.870 -0.125 0.000 1.086 103 L CA 0.506 55.284 54.840 -0.103 0.000 0.778 103 L CB -0.481 41.506 42.059 -0.121 0.000 0.928 103 L HN 0.128 nan 8.230 nan 0.000 0.446 104 L N 0.638 121.771 121.223 -0.151 0.000 2.131 104 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 104 L C 2.528 179.279 176.870 -0.200 0.000 1.092 104 L CA 1.180 55.911 54.840 -0.181 0.000 0.759 104 L CB -0.427 41.513 42.059 -0.198 0.000 0.903 104 L HN 0.342 nan 8.230 nan 0.000 0.435 105 I N -3.198 117.269 120.570 -0.172 0.000 2.916 105 I HA -0.016 4.154 4.170 -0.000 0.000 0.267 105 I C 2.176 178.183 176.117 -0.183 0.000 1.263 105 I CA 1.065 62.255 61.300 -0.183 0.000 1.471 105 I CB -0.878 37.038 38.000 -0.139 0.000 1.089 105 I HN 0.050 nan 8.210 nan 0.000 0.468 106 G N 0.911 109.619 108.800 -0.153 0.000 2.559 106 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 106 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 106 G C 1.486 176.259 174.900 -0.211 0.000 1.126 106 G CA 0.230 45.243 45.100 -0.144 0.000 0.778 106 G HN 0.375 nan 8.290 nan 0.000 0.543 107 E N 0.417 120.478 120.200 -0.232 0.000 2.250 107 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 107 E C 2.682 179.095 176.600 -0.311 0.000 0.986 107 E CA 0.204 56.450 56.400 -0.256 0.000 0.849 107 E CB -0.027 29.537 29.700 -0.226 0.000 0.797 107 E HN 0.706 nan 8.360 nan 0.000 0.482 108 I N -0.535 119.810 120.570 -0.374 0.000 2.179 108 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 108 I C 0.844 176.638 176.117 -0.537 0.000 1.088 108 I CA 1.175 62.145 61.300 -0.550 0.000 1.357 108 I CB -0.230 37.336 38.000 -0.725 0.000 1.051 108 I HN -0.104 nan 8.210 nan 0.000 0.409 109 N N 1.462 119.950 118.700 -0.352 0.000 2.725 109 N HA 0.377 5.117 4.740 -0.000 0.000 0.248 109 N C -2.892 172.479 175.510 -0.232 0.000 1.402 109 N CA -2.243 50.691 53.050 -0.194 0.000 0.766 109 N CB 0.829 39.314 38.487 -0.003 0.000 1.223 109 N HN -0.078 nan 8.380 nan 0.000 0.515 110 P HA 0.141 nan 4.420 nan 0.000 0.256 110 P C 0.870 177.882 177.300 -0.479 0.000 1.173 110 P CA 1.131 63.829 63.100 -0.670 0.000 0.768 110 P CB 0.403 31.230 31.700 -1.454 0.000 0.758 111 G N 2.032 110.717 108.800 -0.192 0.000 2.313 111 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 111 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 111 G C 0.307 175.351 174.900 0.240 0.000 1.023 111 G CA -0.197 44.946 45.100 0.072 0.000 0.626 111 G HN 0.586 nan 8.290 nan 0.000 0.503 112 E N 1.956 122.211 120.200 0.092 0.000 2.373 112 E HA 0.577 4.927 4.350 -0.000 0.000 0.263 112 E C 1.160 177.664 176.600 -0.160 0.000 1.073 112 E CA 0.431 56.897 56.400 0.110 0.000 0.894 112 E CB 0.794 30.511 29.700 0.027 0.000 1.008 112 E HN 0.765 nan 8.360 nan 0.000 0.420 113 S N 3.680 119.133 115.700 -0.411 0.000 2.580 113 S HA 0.128 4.598 4.470 -0.000 0.000 0.266 113 S C -1.579 172.597 174.600 -0.708 0.000 1.354 113 S CA -0.644 56.715 58.200 -1.400 0.000 1.008 113 S CB 0.587 63.178 63.200 -1.015 0.000 0.898 113 S HN 0.499 nan 8.310 nan 0.000 0.555 114 P HA -0.115 nan 4.420 nan 0.000 0.216 114 P C 1.389 178.599 177.300 -0.150 0.000 1.150 114 P CA 1.216 64.144 63.100 -0.286 0.000 0.843 114 P CB -0.085 31.494 31.700 -0.201 0.000 0.787 115 L N -1.135 120.004 121.223 -0.139 0.000 2.249 115 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 115 L C 1.864 178.750 176.870 0.028 0.000 1.090 115 L CA 0.798 55.617 54.840 -0.034 0.000 0.802 115 L CB -0.702 41.341 42.059 -0.026 0.000 0.947 115 L HN -0.110 nan 8.230 nan 0.000 0.453 116 N N -1.207 117.482 118.700 -0.018 0.000 2.461 116 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 116 N C 1.671 177.239 175.510 0.097 0.000 1.134 116 N CA 0.509 53.576 53.050 0.027 0.000 0.878 116 N CB 0.443 38.934 38.487 0.006 0.000 0.972 116 N HN 0.033 nan 8.380 nan 0.000 0.456 117 S N -0.237 115.511 115.700 0.080 0.000 2.527 117 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 117 S C 1.137 175.897 174.600 0.267 0.000 1.059 117 S CA -0.300 57.980 58.200 0.135 0.000 0.919 117 S CB 0.277 63.435 63.200 -0.070 0.000 0.805 117 S HN 0.100 nan 8.310 nan 0.000 0.500 118 L N 1.661 122.985 121.223 0.169 0.000 2.645 118 L HA 0.393 4.733 4.340 -0.000 0.000 0.235 118 L C 1.055 178.063 176.870 0.230 0.000 1.150 118 L CA 0.490 55.429 54.840 0.165 0.000 0.911 118 L CB -0.889 41.206 42.059 0.059 0.000 1.077 118 L HN 0.358 nan 8.230 nan 0.000 0.438 119 F N -1.037 118.989 119.950 0.127 0.000 2.333 119 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 119 F C 1.359 177.145 175.800 -0.023 0.000 1.083 119 F CA 1.332 59.330 58.000 -0.003 0.000 1.395 119 F CB -0.026 38.912 39.000 -0.103 0.000 1.056 119 F HN 0.209 nan 8.300 nan 0.000 0.529 120 Y N 0.713 121.109 120.300 0.161 0.000 2.578 120 Y HA 0.075 4.625 4.550 -0.000 0.000 0.297 120 Y C 1.251 177.218 175.900 0.111 0.000 1.176 120 Y CA 0.102 58.289 58.100 0.145 0.000 1.315 120 Y CB -0.867 37.716 38.460 0.204 0.000 1.031 120 Y HN -0.012 nan 8.280 nan 0.000 0.524 121 K N -0.544 119.957 120.400 0.170 0.000 1.860 121 K HA -0.390 3.930 4.320 -0.000 0.000 0.320 121 K C 1.115 177.796 176.600 0.134 0.000 1.716 121 K CA 1.466 57.814 56.287 0.102 0.000 0.609 121 K CB -1.011 31.513 32.500 0.039 0.000 0.915 121 K HN 0.147 nan 8.250 nan 0.000 0.766 122 K N 1.184 121.660 120.400 0.127 0.000 2.585 122 K HA -0.102 4.218 4.320 -0.000 0.000 0.194 122 K C 0.373 177.120 176.600 0.245 0.000 1.037 122 K CA 0.629 56.996 56.287 0.134 0.000 0.964 122 K CB -0.146 32.420 32.500 0.111 0.000 0.787 122 K HN 0.428 nan 8.250 nan 0.000 0.488 123 W N 2.244 123.562 121.300 0.030 0.000 1.224 123 W HA 0.098 4.758 4.660 -0.000 0.000 0.503 123 W C -1.155 175.370 176.519 0.011 0.000 0.592 123 W CA -0.500 56.866 57.345 0.035 0.000 2.414 123 W CB -0.190 29.316 29.460 0.076 0.000 1.352 123 W HN -0.047 nan 8.180 nan 0.000 0.226 124 I N 5.824 126.205 120.570 -0.315 0.000 2.281 124 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 124 I C -1.779 173.868 176.117 -0.783 0.000 1.085 124 I CA -1.900 59.125 61.300 -0.458 0.000 1.257 124 I CB 0.438 38.304 38.000 -0.224 0.000 1.430 124 I HN -0.070 nan 8.210 nan 0.000 0.489 125 P HA -0.004 nan 4.420 nan 0.000 0.262 125 P C -0.412 176.585 177.300 -0.504 0.000 1.182 125 P CA 0.139 62.549 63.100 -1.150 0.000 0.761 125 P CB 0.390 31.614 31.700 -0.792 0.000 0.795 126 K N 2.013 122.237 120.400 -0.293 0.000 3.010 126 K HA 0.125 4.445 4.320 -0.000 0.000 0.211 126 K C -0.249 176.330 176.600 -0.036 0.000 1.146 126 K CA -0.120 56.097 56.287 -0.117 0.000 1.070 126 K CB 0.417 32.894 32.500 -0.039 0.000 0.908 126 K HN 0.507 nan 8.250 nan 0.000 0.463 127 E N 1.721 121.891 120.200 -0.050 0.000 2.299 127 E HA -0.075 4.275 4.350 -0.000 0.000 0.272 127 E C 0.797 177.402 176.600 0.008 0.000 1.043 127 E CA 0.001 56.405 56.400 0.006 0.000 0.895 127 E CB 0.939 30.646 29.700 0.013 0.000 1.011 127 E HN 0.278 nan 8.360 nan 0.000 0.432 128 E N 3.187 123.406 120.200 0.032 0.000 2.245 128 E HA -0.395 3.955 4.350 -0.000 0.000 0.217 128 E C 1.528 178.149 176.600 0.035 0.000 1.069 128 E CA 2.132 58.556 56.400 0.040 0.000 0.877 128 E CB 0.163 29.887 29.700 0.039 0.000 0.757 128 E HN 0.504 nan 8.360 nan 0.000 0.464 129 E N -0.128 120.086 120.200 0.023 0.000 2.028 129 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 129 E C 2.111 178.715 176.600 0.007 0.000 0.988 129 E CA 2.029 58.440 56.400 0.018 0.000 0.799 129 E CB -0.146 29.563 29.700 0.015 0.000 0.755 129 E HN 0.402 nan 8.360 nan 0.000 0.447 130 M N -0.601 118.989 119.600 -0.017 0.000 2.086 130 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 130 M C 2.225 178.496 176.300 -0.048 0.000 1.067 130 M CA 1.206 56.478 55.300 -0.046 0.000 1.116 130 M CB -0.341 32.206 32.600 -0.088 0.000 1.348 130 M HN -0.006 nan 8.290 nan 0.000 0.407 131 V N 0.852 120.744 119.914 -0.036 0.000 2.332 131 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 131 V C 2.416 178.555 176.094 0.075 0.000 1.055 131 V CA 2.359 64.639 62.300 -0.033 0.000 1.038 131 V CB -0.987 30.859 31.823 0.039 0.000 0.651 131 V HN 0.509 nan 8.190 nan 0.000 0.450 132 E N 1.102 121.373 120.200 0.119 0.000 2.110 132 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 132 E C 2.182 178.853 176.600 0.119 0.000 0.988 132 E CA 1.987 58.482 56.400 0.158 0.000 0.804 132 E CB -0.379 29.372 29.700 0.086 0.000 0.745 132 E HN 0.591 nan 8.360 nan 0.000 0.458 133 K N -0.370 120.059 120.400 0.048 0.000 2.057 133 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 133 K C 2.083 178.686 176.600 0.004 0.000 1.050 133 K CA 1.118 57.420 56.287 0.024 0.000 0.935 133 K CB -0.315 32.183 32.500 -0.003 0.000 0.715 133 K HN 0.191 nan 8.250 nan 0.000 0.439 134 A N 0.665 123.448 122.820 -0.062 0.000 1.908 134 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 134 A C 1.914 179.409 177.584 -0.148 0.000 1.181 134 A CA 1.400 53.345 52.037 -0.154 0.000 0.627 134 A CB -0.802 18.026 19.000 -0.286 0.000 0.818 134 A HN 0.354 nan 8.150 nan 0.000 0.445 135 F N 0.226 120.168 119.950 -0.012 0.000 2.146 135 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 135 F C 2.363 178.171 175.800 0.014 0.000 1.096 135 F CA 1.457 59.448 58.000 -0.015 0.000 1.275 135 F CB -0.162 38.805 39.000 -0.055 0.000 1.008 135 F HN 0.066 nan 8.300 nan 0.000 0.480 136 K N 0.266 120.789 120.400 0.204 0.000 2.103 136 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 136 K C 2.136 178.829 176.600 0.155 0.000 1.048 136 K CA 1.357 57.734 56.287 0.150 0.000 0.930 136 K CB -0.664 31.897 32.500 0.102 0.000 0.716 136 K HN 0.325 nan 8.250 nan 0.000 0.444 137 I N 0.774 121.411 120.570 0.113 0.000 2.233 137 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 137 I C 2.280 178.486 176.117 0.147 0.000 1.093 137 I CA 0.741 62.115 61.300 0.122 0.000 1.380 137 I CB -0.253 37.773 38.000 0.044 0.000 1.067 137 I HN 0.018 nan 8.210 nan 0.000 0.413 138 L N 0.591 121.870 121.223 0.092 0.000 2.129 138 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 138 L C 2.572 179.523 176.870 0.134 0.000 1.087 138 L CA 1.479 56.371 54.840 0.087 0.000 0.757 138 L CB -0.560 41.550 42.059 0.086 0.000 0.896 138 L HN 0.386 nan 8.230 nan 0.000 0.434 139 E N 0.285 120.591 120.200 0.177 0.000 2.015 139 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 139 E C 2.181 178.874 176.600 0.154 0.000 0.991 139 E CA 1.344 57.843 56.400 0.165 0.000 0.802 139 E CB -0.208 29.590 29.700 0.163 0.000 0.759 139 E HN 0.352 nan 8.360 nan 0.000 0.447 140 F N 1.415 121.412 119.950 0.078 0.000 2.120 140 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 140 F C 1.805 177.666 175.800 0.100 0.000 1.095 140 F CA 1.383 59.436 58.000 0.089 0.000 1.249 140 F CB -0.046 38.998 39.000 0.073 0.000 0.995 140 F HN 0.034 nan 8.300 nan 0.000 0.480 141 L N 0.242 121.477 121.223 0.021 0.000 2.552 141 L HA -0.041 4.299 4.340 -0.000 0.000 0.227 141 L C 0.730 177.554 176.870 -0.078 0.000 1.146 141 L CA 0.586 55.302 54.840 -0.208 0.000 0.858 141 L CB -0.665 41.307 42.059 -0.144 0.000 0.969 141 L HN 0.125 nan 8.230 nan 0.000 0.451 142 K N 0.037 120.453 120.400 0.026 0.000 3.162 142 K HA -0.178 4.141 4.320 -0.000 0.000 0.268 142 K C 0.310 177.012 176.600 0.169 0.000 1.062 142 K CA 0.201 56.553 56.287 0.108 0.000 0.769 142 K CB -1.600 30.969 32.500 0.116 0.000 1.274 142 K HN 0.306 nan 8.250 nan 0.000 0.478 143 L N -0.914 120.365 121.223 0.093 0.000 2.966 143 L HA 0.049 4.389 4.340 -0.000 0.000 0.262 143 L C 1.574 178.401 176.870 -0.072 0.000 1.165 143 L CA 0.101 54.906 54.840 -0.058 0.000 0.978 143 L CB 0.671 42.682 42.059 -0.081 0.000 1.337 143 L HN 0.206 nan 8.230 nan 0.000 0.563 144 S N -0.283 115.503 115.700 0.142 0.000 2.420 144 S HA -0.234 4.236 4.470 -0.000 0.000 0.237 144 S C 1.829 176.613 174.600 0.306 0.000 1.023 144 S CA 1.632 59.987 58.200 0.258 0.000 0.991 144 S CB -0.669 62.693 63.200 0.268 0.000 0.792 144 S HN 0.607 nan 8.310 nan 0.000 0.488 145 H N 1.137 120.329 119.070 0.202 0.000 2.545 145 H HA 0.154 4.710 4.556 -0.000 0.000 0.282 145 H C 1.160 176.575 175.328 0.144 0.000 1.020 145 H CA 0.682 56.839 56.048 0.181 0.000 1.243 145 H CB -0.411 29.412 29.762 0.102 0.000 1.377 145 H HN 0.427 nan 8.280 nan 0.000 0.581 146 L N 1.066 122.135 121.223 -0.257 0.000 3.014 146 L HA 0.089 4.429 4.340 -0.000 0.000 0.263 146 L C 1.605 178.394 176.870 -0.136 0.000 1.207 146 L CA -0.474 54.235 54.840 -0.219 0.000 1.017 146 L CB -0.205 41.664 42.059 -0.317 0.000 1.360 146 L HN 0.114 nan 8.230 nan 0.000 0.560 147 Y N -0.710 119.572 120.300 -0.031 0.000 2.274 147 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 147 Y C 1.855 177.749 175.900 -0.011 0.000 1.145 147 Y CA 1.408 59.502 58.100 -0.011 0.000 1.203 147 Y CB -0.381 38.164 38.460 0.143 0.000 0.984 147 Y HN 0.102 nan 8.280 nan 0.000 0.533 148 D N 0.306 119.998 120.400 -1.181 0.000 2.349 148 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 148 D C 0.166 176.249 176.300 -0.362 0.000 1.016 148 D CA 0.071 53.561 54.000 -0.849 0.000 0.870 148 D CB -0.105 40.131 40.800 -0.940 0.000 0.917 148 D HN 0.127 nan 8.370 nan 0.000 0.524 149 R N 1.086 121.422 120.500 -0.274 0.000 2.438 149 R HA 0.152 4.492 4.340 -0.000 0.000 0.287 149 R C -0.200 176.032 176.300 -0.113 0.000 1.077 149 R CA -0.132 55.876 56.100 -0.155 0.000 1.034 149 R CB 0.322 30.550 30.300 -0.121 0.000 0.993 149 R HN -0.191 nan 8.270 nan 0.000 0.459 150 K N 3.295 123.645 120.400 -0.083 0.000 2.412 150 K HA 0.053 4.373 4.320 -0.000 0.000 0.284 150 K C 0.875 177.443 176.600 -0.055 0.000 1.046 150 K CA 0.466 56.715 56.287 -0.062 0.000 0.999 150 K CB 0.897 33.369 32.500 -0.046 0.000 0.941 150 K HN 0.778 nan 8.250 nan 0.000 0.474 151 A N 3.745 126.533 122.820 -0.053 0.000 1.948 151 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 151 A C 2.070 179.634 177.584 -0.033 0.000 1.177 151 A CA 2.129 54.139 52.037 -0.045 0.000 0.636 151 A CB -0.753 18.221 19.000 -0.043 0.000 0.815 151 A HN 0.943 nan 8.150 nan 0.000 0.449 152 G N -1.015 107.767 108.800 -0.029 0.000 2.509 152 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 152 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 152 G C 1.227 176.116 174.900 -0.019 0.000 1.124 152 G CA 0.809 45.896 45.100 -0.021 0.000 0.776 152 G HN 0.682 nan 8.290 nan 0.000 0.547 153 E N -0.548 119.639 120.200 -0.023 0.000 2.489 153 E HA 0.205 4.555 4.350 -0.000 0.000 0.193 153 E C 0.525 177.116 176.600 -0.015 0.000 1.057 153 E CA -0.418 55.971 56.400 -0.019 0.000 0.866 153 E CB 0.157 29.843 29.700 -0.023 0.000 0.916 153 E HN 0.364 nan 8.360 nan 0.000 0.500 154 L N 0.868 122.080 121.223 -0.019 0.000 2.439 154 L HA 0.191 4.531 4.340 -0.000 0.000 0.259 154 L C 0.920 177.787 176.870 -0.005 0.000 1.129 154 L CA -0.709 54.122 54.840 -0.014 0.000 0.803 154 L CB 0.932 42.977 42.059 -0.024 0.000 1.161 154 L HN 0.010 nan 8.230 nan 0.000 0.462 155 S N -0.182 115.520 115.700 0.003 0.000 2.624 155 S HA 0.181 4.651 4.470 -0.000 0.000 0.263 155 S C 1.130 175.733 174.600 0.005 0.000 1.287 155 S CA -0.203 58.002 58.200 0.008 0.000 0.990 155 S CB 1.220 64.431 63.200 0.017 0.000 0.950 155 S HN 0.772 nan 8.310 nan 0.000 0.561 156 G N 0.304 109.109 108.800 0.008 0.000 2.422 156 G HA2 0.034 3.994 3.960 -0.000 0.000 0.218 156 G HA3 0.034 3.994 3.960 -0.000 0.000 0.218 156 G C 1.293 176.197 174.900 0.007 0.000 1.146 156 G CA 0.556 45.660 45.100 0.007 0.000 0.769 156 G HN 0.981 nan 8.290 nan 0.000 0.547 157 G N -0.096 108.711 108.800 0.013 0.000 2.403 157 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 157 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 157 G C 1.762 176.665 174.900 0.005 0.000 1.154 157 G CA 0.889 45.997 45.100 0.014 0.000 0.784 157 G HN 0.491 nan 8.290 nan 0.000 0.538 158 Q N -0.845 118.959 119.800 0.006 0.000 2.020 158 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 158 Q C 2.459 178.447 176.000 -0.021 0.000 0.982 158 Q CA 1.580 57.380 55.803 -0.006 0.000 0.838 158 Q CB -0.251 28.485 28.738 -0.003 0.000 0.899 158 Q HN 0.440 nan 8.270 nan 0.000 0.423 159 M N 0.941 120.531 119.600 -0.017 0.000 2.106 159 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 159 M C 1.576 177.862 176.300 -0.022 0.000 1.068 159 M CA 1.624 56.912 55.300 -0.020 0.000 1.100 159 M CB 0.039 32.631 32.600 -0.013 0.000 1.351 159 M HN -0.119 nan 8.290 nan 0.000 0.404 160 K N -0.277 120.110 120.400 -0.021 0.000 2.097 160 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 160 K C 2.013 178.585 176.600 -0.045 0.000 1.049 160 K CA 1.201 57.471 56.287 -0.030 0.000 0.933 160 K CB -1.065 31.417 32.500 -0.030 0.000 0.717 160 K HN 0.354 nan 8.250 nan 0.000 0.442 161 L N 0.823 122.016 121.223 -0.049 0.000 2.141 161 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 161 L C 2.096 178.927 176.870 -0.066 0.000 1.094 161 L CA 1.114 55.909 54.840 -0.075 0.000 0.763 161 L CB -0.279 41.727 42.059 -0.088 0.000 0.908 161 L HN -0.167 nan 8.230 nan 0.000 0.437 162 V N -0.573 119.311 119.914 -0.051 0.000 2.358 162 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 162 V C 2.395 178.471 176.094 -0.031 0.000 1.047 162 V CA 1.817 64.090 62.300 -0.046 0.000 1.035 162 V CB -0.566 31.230 31.823 -0.045 0.000 0.658 162 V HN 0.479 nan 8.190 nan 0.000 0.452 163 E N 0.035 120.221 120.200 -0.022 0.000 2.077 163 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 163 E C 2.163 178.758 176.600 -0.009 0.000 0.989 163 E CA 1.480 57.877 56.400 -0.004 0.000 0.800 163 E CB -0.209 29.489 29.700 -0.003 0.000 0.746 163 E HN 0.557 nan 8.360 nan 0.000 0.452 164 I N 0.773 121.330 120.570 -0.022 0.000 2.226 164 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 164 I C 2.531 178.648 176.117 -0.000 0.000 1.100 164 I CA 1.176 62.472 61.300 -0.008 0.000 1.374 164 I CB -0.584 37.410 38.000 -0.009 0.000 1.057 164 I HN 0.188 nan 8.210 nan 0.000 0.413 165 G N 0.480 109.273 108.800 -0.012 0.000 2.422 165 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 165 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 165 G C 1.805 176.695 174.900 -0.017 0.000 1.146 165 G CA 0.428 45.522 45.100 -0.009 0.000 0.769 165 G HN 0.272 nan 8.290 nan 0.000 0.547 166 R N 0.455 120.946 120.500 -0.015 0.000 2.096 166 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 166 R C 2.820 179.124 176.300 0.006 0.000 1.127 166 R CA 1.361 57.455 56.100 -0.009 0.000 0.968 166 R CB -0.282 30.028 30.300 0.017 0.000 0.861 166 R HN 0.318 nan 8.270 nan 0.000 0.440 167 A N 0.801 123.627 122.820 0.011 0.000 1.897 167 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 167 A C 2.101 179.678 177.584 -0.012 0.000 1.181 167 A CA 0.855 52.893 52.037 0.003 0.000 0.620 167 A CB -0.402 18.581 19.000 -0.028 0.000 0.821 167 A HN 0.314 nan 8.150 nan 0.000 0.443 168 L N -0.404 120.809 121.223 -0.017 0.000 2.353 168 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 168 L C 2.315 179.170 176.870 -0.025 0.000 1.133 168 L CA 0.449 55.272 54.840 -0.029 0.000 0.798 168 L CB -0.386 41.652 42.059 -0.035 0.000 0.922 168 L HN 0.345 nan 8.230 nan 0.000 0.445 169 M N -0.580 119.004 119.600 -0.027 0.000 2.446 169 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 169 M C 1.888 178.175 176.300 -0.020 0.000 1.066 169 M CA 1.526 56.803 55.300 -0.038 0.000 1.087 169 M CB -1.113 31.448 32.600 -0.065 0.000 1.406 169 M HN 0.387 nan 8.290 nan 0.000 0.459 170 T N -3.408 111.152 114.554 0.010 0.000 3.186 170 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 170 T C 0.416 175.193 174.700 0.129 0.000 1.029 170 T CA -0.381 61.787 62.100 0.113 0.000 0.916 170 T CB -0.408 68.536 68.868 0.126 0.000 1.041 170 T HN 0.323 nan 8.240 nan 0.000 0.562 171 N N 2.606 121.330 118.700 0.040 0.000 2.698 171 N HA -0.092 4.648 4.740 -0.000 0.000 0.258 171 N C -2.325 173.182 175.510 -0.005 0.000 0.978 171 N CA 0.792 53.845 53.050 0.004 0.000 0.777 171 N CB -0.917 37.573 38.487 0.005 0.000 0.907 171 N HN 0.517 nan 8.380 nan 0.000 0.543 172 P HA 0.067 nan 4.420 nan 0.000 0.272 172 P C 0.501 177.774 177.300 -0.045 0.000 1.230 172 P CA -0.099 62.978 63.100 -0.039 0.000 0.788 172 P CB 1.041 32.697 31.700 -0.073 0.000 0.949 173 K N 0.110 120.507 120.400 -0.005 0.000 2.335 173 K HA 0.236 4.556 4.320 -0.000 0.000 0.195 173 K C 0.894 177.506 176.600 0.020 0.000 1.058 173 K CA 0.588 56.911 56.287 0.059 0.000 0.988 173 K CB 0.372 33.011 32.500 0.231 0.000 0.880 173 K HN 0.443 nan 8.250 nan 0.000 0.513 174 M N 1.350 120.925 119.600 -0.042 0.000 2.324 174 M HA 0.393 4.873 4.480 -0.000 0.000 0.288 174 M C -1.937 174.212 176.300 -0.251 0.000 1.097 174 M CA -0.538 54.683 55.300 -0.131 0.000 0.928 174 M CB 1.868 34.506 32.600 0.063 0.000 1.648 174 M HN -0.124 nan 8.290 nan 0.000 0.460 175 I N 4.933 125.241 120.570 -0.437 0.000 2.406 175 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 175 I C -0.948 175.055 176.117 -0.190 0.000 0.999 175 I CA -1.061 60.029 61.300 -0.351 0.000 1.124 175 I CB 2.027 39.748 38.000 -0.465 0.000 1.289 175 I HN 0.394 nan 8.210 nan 0.000 0.441 176 V N 7.197 127.048 119.914 -0.106 0.000 2.417 176 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 176 V C -0.038 176.028 176.094 -0.046 0.000 1.024 176 V CA -0.437 61.841 62.300 -0.036 0.000 0.861 176 V CB 1.544 33.344 31.823 -0.038 0.000 0.985 176 V HN 0.639 nan 8.190 nan 0.000 0.436 177 M N 3.757 123.366 119.600 0.014 0.000 2.204 177 M HA 0.446 4.926 4.480 -0.000 0.000 0.293 177 M C -1.256 175.047 176.300 0.006 0.000 0.994 177 M CA -0.512 54.781 55.300 -0.012 0.000 0.925 177 M CB 2.235 34.843 32.600 0.013 0.000 1.577 177 M HN 0.483 nan 8.290 nan 0.000 0.439 178 D N 4.658 125.047 120.400 -0.019 0.000 2.411 178 D HA 0.168 4.808 4.640 -0.000 0.000 0.225 178 D C -0.444 175.872 176.300 0.028 0.000 1.156 178 D CA 0.698 54.705 54.000 0.012 0.000 0.874 178 D CB 0.546 41.347 40.800 0.002 0.000 1.034 178 D HN 0.682 nan 8.370 nan 0.000 0.502 179 Q N 2.701 122.532 119.800 0.053 0.000 2.432 179 Q HA -0.136 4.204 4.340 -0.000 0.000 0.349 179 Q C -1.824 174.205 176.000 0.049 0.000 1.441 179 Q CA 0.140 55.988 55.803 0.076 0.000 0.926 179 Q CB -0.499 28.301 28.738 0.104 0.000 1.124 179 Q HN 0.509 nan 8.270 nan 0.000 0.331 180 P HA -0.092 nan 4.420 nan 0.000 0.222 180 P C 0.809 178.108 177.300 -0.001 0.000 1.153 180 P CA 1.260 64.336 63.100 -0.039 0.000 0.798 180 P CB 0.017 31.605 31.700 -0.187 0.000 0.796 181 I N -5.021 115.605 120.570 0.093 0.000 3.833 181 I HA 0.546 4.716 4.170 -0.000 0.000 0.328 181 I C 0.213 176.377 176.117 0.079 0.000 1.554 181 I CA -1.080 60.281 61.300 0.101 0.000 1.116 181 I CB 0.335 38.449 38.000 0.190 0.000 1.182 181 I HN -0.293 nan 8.210 nan 0.000 0.459 182 A N 1.386 124.251 122.820 0.076 0.000 2.450 182 A HA 0.548 4.867 4.320 -0.000 0.000 0.255 182 A C 1.475 179.085 177.584 0.044 0.000 1.096 182 A CA 0.609 52.687 52.037 0.068 0.000 0.778 182 A CB -0.289 18.762 19.000 0.085 0.000 1.031 182 A HN 1.268 nan 8.150 nan 0.000 0.494 183 G N 1.108 109.929 108.800 0.035 0.000 2.148 183 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.254 183 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.254 183 G C 0.101 175.015 174.900 0.024 0.000 0.981 183 G CA 0.227 45.343 45.100 0.025 0.000 0.670 183 G HN 1.358 nan 8.290 nan 0.000 0.528 184 V N 1.013 120.944 119.914 0.028 0.000 2.427 184 V HA 0.756 4.876 4.120 -0.000 0.000 0.286 184 V C 0.963 177.075 176.094 0.030 0.000 1.034 184 V CA -0.423 61.895 62.300 0.029 0.000 0.893 184 V CB 1.531 33.374 31.823 0.033 0.000 0.982 184 V HN 1.115 nan 8.190 nan 0.000 0.452 185 A N 7.957 130.797 122.820 0.034 0.000 2.520 185 A HA 0.357 4.677 4.320 -0.000 0.000 0.245 185 A C -0.598 177.019 177.584 0.055 0.000 1.072 185 A CA -0.761 51.300 52.037 0.040 0.000 0.761 185 A CB -0.173 18.852 19.000 0.041 0.000 1.004 185 A HN 0.744 nan 8.150 nan 0.000 0.499 186 P HA -0.307 nan 4.420 nan 0.000 0.222 186 P C 1.608 179.048 177.300 0.233 0.000 1.157 186 P CA 2.501 65.669 63.100 0.114 0.000 0.905 186 P CB -0.182 31.602 31.700 0.140 0.000 0.792 187 G N -0.277 108.628 108.800 0.175 0.000 2.421 187 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 187 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 187 G C 1.536 176.527 174.900 0.151 0.000 1.171 187 G CA 0.496 45.696 45.100 0.166 0.000 0.775 187 G HN 0.213 nan 8.290 nan 0.000 0.543 188 L N 1.380 122.667 121.223 0.107 0.000 2.093 188 L HA 0.241 4.580 4.340 -0.000 0.000 0.208 188 L C 3.070 179.995 176.870 0.091 0.000 1.085 188 L CA 1.674 56.568 54.840 0.090 0.000 0.755 188 L CB -1.070 41.027 42.059 0.065 0.000 0.904 188 L HN 0.275 nan 8.230 nan 0.000 0.435 189 A N -1.194 121.670 122.820 0.074 0.000 1.865 189 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 189 A C 2.186 179.796 177.584 0.044 0.000 1.191 189 A CA 1.701 53.761 52.037 0.038 0.000 0.623 189 A CB -0.907 18.061 19.000 -0.053 0.000 0.826 189 A HN 0.606 nan 8.150 nan 0.000 0.444 190 H N -1.107 118.014 119.070 0.084 0.000 2.421 190 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 190 H C 1.807 177.168 175.328 0.054 0.000 1.087 190 H CA 1.766 57.865 56.048 0.085 0.000 1.330 190 H CB -0.168 29.690 29.762 0.160 0.000 1.388 190 H HN 0.554 nan 8.280 nan 0.000 0.526 191 D N 0.573 121.079 120.400 0.177 0.000 2.117 191 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 191 D C 2.340 178.711 176.300 0.119 0.000 0.982 191 D CA 0.457 54.519 54.000 0.105 0.000 0.828 191 D CB -0.113 40.752 40.800 0.108 0.000 0.967 191 D HN 0.259 nan 8.370 nan 0.000 0.464 192 I N -0.542 120.089 120.570 0.100 0.000 2.142 192 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 192 I C 1.873 177.924 176.117 -0.110 0.000 1.078 192 I CA 0.836 62.153 61.300 0.028 0.000 1.343 192 I CB -0.300 37.654 38.000 -0.076 0.000 1.046 192 I HN -0.004 nan 8.210 nan 0.000 0.405 193 F N 1.065 120.842 119.950 -0.288 0.000 2.269 193 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 193 F C 2.279 177.868 175.800 -0.352 0.000 1.082 193 F CA 1.648 59.325 58.000 -0.539 0.000 1.360 193 F CB -0.645 37.598 39.000 -1.261 0.000 1.041 193 F HN 0.180 nan 8.300 nan 0.000 0.512 194 N N -0.264 118.421 118.700 -0.025 0.000 2.084 194 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 194 N C 1.635 177.144 175.510 -0.001 0.000 1.030 194 N CA 1.722 54.800 53.050 0.046 0.000 0.849 194 N CB -0.352 38.123 38.487 -0.020 0.000 1.012 194 N HN 0.318 nan 8.380 nan 0.000 0.423 195 H N -1.295 117.769 119.070 -0.011 0.000 2.456 195 H HA -0.004 4.552 4.556 -0.000 0.000 0.296 195 H C 1.885 177.247 175.328 0.057 0.000 1.079 195 H CA 1.264 57.333 56.048 0.037 0.000 1.322 195 H CB 0.180 29.956 29.762 0.023 0.000 1.388 195 H HN 0.032 nan 8.280 nan 0.000 0.538 196 V N 0.564 120.461 119.914 -0.028 0.000 2.295 196 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 196 V C 2.304 178.321 176.094 -0.127 0.000 1.049 196 V CA 1.646 63.749 62.300 -0.328 0.000 1.024 196 V CB -0.498 30.900 31.823 -0.708 0.000 0.648 196 V HN 0.376 nan 8.190 nan 0.000 0.447 197 L N -0.424 120.809 121.223 0.018 0.000 2.046 197 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 197 L C 2.574 179.534 176.870 0.149 0.000 1.077 197 L CA 1.729 56.636 54.840 0.113 0.000 0.747 197 L CB -0.631 41.532 42.059 0.173 0.000 0.896 197 L HN 0.379 nan 8.230 nan 0.000 0.432 198 E N 0.228 120.537 120.200 0.183 0.000 2.097 198 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 198 E C 2.323 179.106 176.600 0.306 0.000 1.000 198 E CA 1.260 57.823 56.400 0.273 0.000 0.804 198 E CB -0.051 29.880 29.700 0.385 0.000 0.740 198 E HN 0.452 nan 8.360 nan 0.000 0.454 199 L N 0.365 121.770 121.223 0.304 0.000 2.179 199 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 199 L C 2.555 179.591 176.870 0.276 0.000 1.096 199 L CA 0.798 55.794 54.840 0.259 0.000 0.779 199 L CB -0.218 42.062 42.059 0.367 0.000 0.922 199 L HN 0.044 nan 8.230 nan 0.000 0.443 200 K N 0.806 121.380 120.400 0.290 0.000 2.063 200 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 200 K C 2.098 178.802 176.600 0.173 0.000 1.048 200 K CA 1.444 57.891 56.287 0.267 0.000 0.928 200 K CB -0.122 32.499 32.500 0.202 0.000 0.713 200 K HN 0.244 nan 8.250 nan 0.000 0.442 201 A N 1.499 124.410 122.820 0.153 0.000 1.948 201 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 201 A C 1.636 179.278 177.584 0.097 0.000 1.177 201 A CA 1.824 53.932 52.037 0.119 0.000 0.636 201 A CB -0.345 18.732 19.000 0.127 0.000 0.815 201 A HN 0.400 nan 8.150 nan 0.000 0.449 202 K N -1.463 118.993 120.400 0.093 0.000 2.458 202 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 202 K C 0.878 177.504 176.600 0.044 0.000 1.024 202 K CA 0.446 56.764 56.287 0.051 0.000 1.108 202 K CB 0.007 32.511 32.500 0.007 0.000 0.846 202 K HN 0.683 nan 8.250 nan 0.000 0.518 203 G N 1.658 110.499 108.800 0.069 0.000 2.144 203 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 203 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 203 G C 0.036 174.969 174.900 0.055 0.000 0.988 203 G CA -0.550 44.585 45.100 0.057 0.000 0.659 203 G HN 0.214 nan 8.290 nan 0.000 0.522 204 I N 2.168 122.787 120.570 0.080 0.000 2.395 204 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 204 I C 0.669 176.798 176.117 0.019 0.000 1.023 204 I CA -0.170 61.132 61.300 0.004 0.000 1.350 204 I CB 1.220 39.188 38.000 -0.053 0.000 1.409 204 I HN 0.052 nan 8.210 nan 0.000 0.507 205 T N 6.105 120.602 114.554 -0.095 0.000 2.882 205 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 205 T C -0.536 174.018 174.700 -0.243 0.000 0.992 205 T CA -0.240 61.854 62.100 -0.011 0.000 1.076 205 T CB 0.737 69.636 68.868 0.051 0.000 0.961 205 T HN 0.125 nan 8.240 nan 0.000 0.490 206 F N 1.882 121.884 119.950 0.088 0.000 2.520 206 F HA 0.651 5.178 4.527 -0.000 0.000 0.322 206 F C -0.417 175.445 175.800 0.103 0.000 1.103 206 F CA -1.252 56.796 58.000 0.080 0.000 0.926 206 F CB 1.734 40.778 39.000 0.072 0.000 1.154 206 F HN 0.287 nan 8.300 nan 0.000 0.453 207 L N 5.237 126.607 121.223 0.243 0.000 2.372 207 L HA 0.721 5.061 4.340 -0.000 0.000 0.274 207 L C -1.377 175.604 176.870 0.186 0.000 0.988 207 L CA -0.358 54.602 54.840 0.201 0.000 0.833 207 L CB 0.918 43.056 42.059 0.132 0.000 1.236 207 L HN 0.502 nan 8.230 nan 0.000 0.410 208 I N 5.271 125.959 120.570 0.196 0.000 2.689 208 I HA 0.496 4.666 4.170 -0.000 0.000 0.299 208 I C -0.738 175.453 176.117 0.124 0.000 1.059 208 I CA -0.718 60.679 61.300 0.161 0.000 1.055 208 I CB 2.411 40.536 38.000 0.207 0.000 1.243 208 I HN 0.449 nan 8.210 nan 0.000 0.425 209 I N 3.634 124.254 120.570 0.083 0.000 2.433 209 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 209 I C -0.563 175.558 176.117 0.006 0.000 1.001 209 I CA -0.335 60.983 61.300 0.030 0.000 1.119 209 I CB 1.999 40.014 38.000 0.025 0.000 1.289 209 I HN 0.551 nan 8.210 nan 0.000 0.438 210 E N 3.145 123.289 120.200 -0.094 0.000 2.445 210 E HA 0.434 4.784 4.350 -0.000 0.000 0.279 210 E C -0.795 175.623 176.600 -0.302 0.000 1.018 210 E CA -0.359 55.993 56.400 -0.080 0.000 0.816 210 E CB 1.375 31.110 29.700 0.058 0.000 1.356 210 E HN 0.509 nan 8.360 nan 0.000 0.462 211 H N 0.593 119.699 119.070 0.060 0.000 3.400 211 H HA 0.311 4.867 4.556 -0.000 0.000 0.251 211 H C -0.084 175.240 175.328 -0.005 0.000 1.040 211 H CA 0.020 56.092 56.048 0.039 0.000 1.175 211 H CB 0.861 30.653 29.762 0.050 0.000 1.487 211 H HN 0.084 nan 8.280 nan 0.000 0.505 212 R N 2.044 122.594 120.500 0.084 0.000 2.608 212 R HA 0.198 4.538 4.340 -0.000 0.000 0.277 212 R C 0.875 177.155 176.300 -0.034 0.000 1.341 212 R CA -0.167 55.944 56.100 0.017 0.000 1.199 212 R CB 0.591 30.895 30.300 0.006 0.000 1.156 212 R HN 0.115 nan 8.270 nan 0.000 0.558 213 L N 1.657 122.856 121.223 -0.039 0.000 2.291 213 L HA -0.154 4.186 4.340 -0.000 0.000 0.214 213 L C 1.802 178.636 176.870 -0.060 0.000 1.120 213 L CA 0.844 55.649 54.840 -0.057 0.000 0.799 213 L CB -0.240 41.786 42.059 -0.054 0.000 0.925 213 L HN 0.613 nan 8.230 nan 0.000 0.446 214 D N 0.211 120.583 120.400 -0.048 0.000 2.403 214 D HA -0.176 4.464 4.640 -0.000 0.000 0.227 214 D C 1.562 177.849 176.300 -0.021 0.000 0.995 214 D CA 1.185 55.168 54.000 -0.029 0.000 0.928 214 D CB 0.133 40.924 40.800 -0.015 0.000 0.887 214 D HN 0.431 nan 8.370 nan 0.000 0.529 215 I N -0.929 119.592 120.570 -0.082 0.000 3.878 215 I HA -0.060 4.109 4.170 -0.000 0.000 0.273 215 I C 2.312 178.348 176.117 -0.134 0.000 1.165 215 I CA -0.098 61.114 61.300 -0.147 0.000 1.360 215 I CB -0.016 37.767 38.000 -0.362 0.000 1.539 215 I HN -0.141 nan 8.210 nan 0.000 0.447 216 V N 2.408 122.150 119.914 -0.287 0.000 2.255 216 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 216 V C 2.489 178.509 176.094 -0.123 0.000 1.051 216 V CA 2.176 64.224 62.300 -0.420 0.000 1.018 216 V CB -0.333 31.244 31.823 -0.410 0.000 0.641 216 V HN 0.319 nan 8.190 nan 0.000 0.445 217 L N 0.586 121.756 121.223 -0.089 0.000 2.171 217 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 217 L C 2.183 179.004 176.870 -0.082 0.000 1.084 217 L CA 2.072 56.875 54.840 -0.061 0.000 0.771 217 L CB -0.857 41.169 42.059 -0.055 0.000 0.890 217 L HN 0.453 nan 8.230 nan 0.000 0.437 218 N N -1.459 117.148 118.700 -0.156 0.000 2.515 218 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 218 N C 1.281 176.531 175.510 -0.433 0.000 1.109 218 N CA 0.893 53.759 53.050 -0.307 0.000 0.903 218 N CB 0.115 38.358 38.487 -0.405 0.000 0.969 218 N HN 0.464 nan 8.380 nan 0.000 0.450 219 Y N 0.481 120.734 120.300 -0.078 0.000 2.535 219 Y HA 0.293 4.843 4.550 -0.000 0.000 0.266 219 Y C 1.254 177.173 175.900 0.032 0.000 1.088 219 Y CA -0.550 57.540 58.100 -0.017 0.000 1.285 219 Y CB 0.225 38.667 38.460 -0.030 0.000 1.166 219 Y HN -0.065 nan 8.280 nan 0.000 0.525 220 I N 0.060 120.721 120.570 0.151 0.000 2.581 220 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 220 I C -0.095 176.082 176.117 0.099 0.000 1.047 220 I CA -0.329 61.055 61.300 0.140 0.000 1.374 220 I CB 1.253 39.322 38.000 0.114 0.000 1.423 220 I HN 0.171 nan 8.210 nan 0.000 0.549 221 D N 3.402 123.878 120.400 0.127 0.000 2.650 221 D HA 0.184 4.824 4.640 -0.000 0.000 0.265 221 D C -0.554 175.846 176.300 0.167 0.000 1.339 221 D CA -0.162 53.903 54.000 0.108 0.000 0.816 221 D CB -0.069 40.787 40.800 0.094 0.000 1.091 221 D HN 0.825 nan 8.370 nan 0.000 0.483 222 H N -0.253 118.821 119.070 0.007 0.000 3.218 222 H HA 0.366 4.922 4.556 -0.000 0.000 0.300 222 H C -2.214 173.080 175.328 -0.058 0.000 1.304 222 H CA -0.671 55.346 56.048 -0.053 0.000 1.562 222 H CB 0.595 30.347 29.762 -0.016 0.000 2.216 222 H HN 0.076 nan 8.280 nan 0.000 0.371 223 L N 4.783 125.795 121.223 -0.351 0.000 2.330 223 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 223 L C -1.670 174.959 176.870 -0.401 0.000 1.013 223 L CA -0.444 54.260 54.840 -0.227 0.000 0.816 223 L CB 0.988 42.980 42.059 -0.113 0.000 1.287 223 L HN 0.621 nan 8.230 nan 0.000 0.435 224 Y N 2.135 122.390 120.300 -0.076 0.000 2.534 224 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 224 Y C -0.767 175.135 175.900 0.003 0.000 1.031 224 Y CA -0.777 57.293 58.100 -0.049 0.000 1.022 224 Y CB 2.414 40.864 38.460 -0.015 0.000 1.292 224 Y HN 0.366 nan 8.280 nan 0.000 0.459 225 V N 4.150 124.186 119.914 0.202 0.000 2.680 225 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 225 V C -0.468 175.711 176.094 0.143 0.000 1.052 225 V CA -0.914 61.474 62.300 0.147 0.000 0.908 225 V CB 1.998 33.887 31.823 0.111 0.000 1.001 225 V HN 0.724 nan 8.190 nan 0.000 0.431 226 M N 4.174 123.856 119.600 0.136 0.000 2.457 226 M HA 0.635 5.115 4.480 -0.000 0.000 0.300 226 M C -1.783 174.639 176.300 0.203 0.000 1.141 226 M CA -0.369 55.008 55.300 0.128 0.000 0.901 226 M CB 2.675 35.323 32.600 0.080 0.000 1.687 226 M HN 0.646 nan 8.290 nan 0.000 0.449 227 F N 2.930 122.871 119.950 -0.015 0.000 2.588 227 F HA 0.398 4.925 4.527 -0.000 0.000 0.314 227 F C -0.268 175.521 175.800 -0.019 0.000 1.134 227 F CA -0.613 57.370 58.000 -0.028 0.000 0.961 227 F CB 1.216 40.187 39.000 -0.048 0.000 1.239 227 F HN 0.746 nan 8.300 nan 0.000 0.448 228 N N 3.842 122.137 118.700 -0.675 0.000 2.716 228 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 228 N C 0.981 176.341 175.510 -0.251 0.000 1.033 228 N CA 1.646 54.404 53.050 -0.487 0.000 0.727 228 N CB -1.125 37.037 38.487 -0.543 0.000 0.950 228 N HN 1.470 nan 8.380 nan 0.000 0.541 229 G N -1.161 107.539 108.800 -0.167 0.000 2.184 229 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 229 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 229 G C -0.133 174.701 174.900 -0.110 0.000 0.975 229 G CA 0.957 45.969 45.100 -0.145 0.000 0.642 229 G HN 0.818 nan 8.290 nan 0.000 0.536 230 Q N -0.453 119.307 119.800 -0.066 0.000 2.421 230 Q HA 0.747 5.087 4.340 -0.000 0.000 0.280 230 Q C -0.364 175.644 176.000 0.013 0.000 1.085 230 Q CA -1.490 54.291 55.803 -0.037 0.000 0.807 230 Q CB 1.830 30.547 28.738 -0.035 0.000 1.405 230 Q HN 0.063 nan 8.270 nan 0.000 0.419 231 I N 3.342 123.916 120.570 0.006 0.000 2.578 231 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 231 I C 1.011 177.175 176.117 0.079 0.000 1.126 231 I CA 0.307 61.636 61.300 0.047 0.000 1.380 231 I CB -0.162 37.859 38.000 0.036 0.000 1.408 231 I HN 0.802 nan 8.210 nan 0.000 0.532 232 I N 3.517 124.148 120.570 0.101 0.000 3.976 232 I HA 0.641 4.811 4.170 -0.000 0.000 0.337 232 I C 0.416 176.577 176.117 0.074 0.000 1.359 232 I CA -0.064 61.289 61.300 0.089 0.000 1.098 232 I CB 0.382 38.445 38.000 0.105 0.000 1.027 232 I HN 0.493 nan 8.210 nan 0.000 0.394 233 A N 0.747 123.624 122.820 0.095 0.000 2.585 233 A HA 0.632 4.952 4.320 -0.000 0.000 0.299 233 A C -1.259 176.368 177.584 0.071 0.000 1.047 233 A CA -0.528 51.548 52.037 0.066 0.000 0.723 233 A CB 0.967 19.992 19.000 0.042 0.000 1.275 233 A HN 0.385 nan 8.150 nan 0.000 0.408 234 E N 0.450 120.641 120.200 -0.015 0.000 2.433 234 E HA 0.767 5.117 4.350 -0.000 0.000 0.273 234 E C -0.411 176.069 176.600 -0.200 0.000 0.950 234 E CA -0.537 55.750 56.400 -0.188 0.000 0.796 234 E CB 2.361 31.946 29.700 -0.191 0.000 1.330 234 E HN 1.785 nan 8.360 nan 0.000 0.455 235 G N 2.039 110.646 108.800 -0.322 0.000 2.020 235 G HA2 0.184 4.144 3.960 -0.000 0.000 0.304 235 G HA3 0.184 4.144 3.960 -0.000 0.000 0.304 235 G C -1.594 173.169 174.900 -0.228 0.000 1.500 235 G CA -0.761 44.220 45.100 -0.199 0.000 1.120 235 G HN 0.368 nan 8.290 nan 0.000 0.555 236 R N 2.082 122.504 120.500 -0.130 0.000 2.207 236 R HA 0.654 4.994 4.340 -0.000 0.000 0.334 236 R C 0.561 176.862 176.300 0.001 0.000 1.013 236 R CA 0.819 56.910 56.100 -0.015 0.000 0.858 236 R CB 0.909 31.273 30.300 0.107 0.000 1.094 236 R HN 1.893 nan 8.270 nan 0.000 0.457 237 G N 3.392 112.199 108.800 0.011 0.000 2.712 237 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 237 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 237 G C 0.532 175.424 174.900 -0.013 0.000 1.181 237 G CA -0.211 44.892 45.100 0.005 0.000 0.762 237 G HN 0.700 nan 8.290 nan 0.000 0.641 238 E N 1.014 121.207 120.200 -0.013 0.000 2.113 238 E HA -0.307 4.043 4.350 -0.000 0.000 0.210 238 E C 1.756 178.342 176.600 -0.024 0.000 1.040 238 E CA 2.294 58.681 56.400 -0.022 0.000 0.847 238 E CB -0.532 29.154 29.700 -0.023 0.000 0.755 238 E HN 0.935 nan 8.360 nan 0.000 0.459 239 E N 1.288 121.476 120.200 -0.020 0.000 2.017 239 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 239 E C 2.219 178.806 176.600 -0.022 0.000 0.997 239 E CA 1.403 57.792 56.400 -0.019 0.000 0.804 239 E CB -0.071 29.620 29.700 -0.015 0.000 0.757 239 E HN 0.438 nan 8.360 nan 0.000 0.448 240 E N 0.372 120.558 120.200 -0.025 0.000 2.085 240 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 240 E C 2.300 178.877 176.600 -0.038 0.000 0.994 240 E CA 1.400 57.781 56.400 -0.032 0.000 0.801 240 E CB -0.186 29.490 29.700 -0.040 0.000 0.743 240 E HN 0.444 nan 8.360 nan 0.000 0.453 241 I N 1.167 121.712 120.570 -0.041 0.000 2.179 241 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 241 I C 2.244 178.344 176.117 -0.030 0.000 1.088 241 I CA 1.335 62.610 61.300 -0.042 0.000 1.357 241 I CB -0.267 37.710 38.000 -0.039 0.000 1.051 241 I HN 0.034 nan 8.210 nan 0.000 0.409 242 K N 0.693 121.077 120.400 -0.027 0.000 2.103 242 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 242 K C 1.918 178.506 176.600 -0.019 0.000 1.048 242 K CA 1.401 57.674 56.287 -0.023 0.000 0.930 242 K CB -0.279 32.208 32.500 -0.022 0.000 0.716 242 K HN 0.345 nan 8.250 nan 0.000 0.444 243 N N 0.682 119.371 118.700 -0.019 0.000 2.058 243 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 243 N C 1.976 177.478 175.510 -0.013 0.000 1.037 243 N CA 1.288 54.329 53.050 -0.015 0.000 0.848 243 N CB -0.418 38.059 38.487 -0.017 0.000 1.021 243 N HN -0.047 nan 8.380 nan 0.000 0.422 244 V N 2.223 122.126 119.914 -0.017 0.000 2.282 244 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 244 V C 2.439 178.534 176.094 0.002 0.000 1.057 244 V CA 1.433 63.726 62.300 -0.012 0.000 1.032 244 V CB -0.620 31.188 31.823 -0.025 0.000 0.645 244 V HN 0.221 nan 8.190 nan 0.000 0.447 245 L N -0.407 120.815 121.223 -0.002 0.000 2.201 245 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 245 L C 2.538 179.410 176.870 0.002 0.000 1.105 245 L CA 1.317 56.159 54.840 0.003 0.000 0.775 245 L CB -0.538 41.515 42.059 -0.010 0.000 0.913 245 L HN 0.262 nan 8.230 nan 0.000 0.440 246 S N -1.228 114.470 115.700 -0.003 0.000 2.371 246 S HA -0.124 4.345 4.470 -0.000 0.000 0.224 246 S C 0.751 175.351 174.600 0.000 0.000 1.029 246 S CA 0.270 58.468 58.200 -0.004 0.000 0.978 246 S CB -0.339 62.856 63.200 -0.008 0.000 0.833 246 S HN 0.415 nan 8.310 nan 0.000 0.466 247 D N 2.273 122.673 120.400 0.001 0.000 2.662 247 D HA -0.029 4.611 4.640 -0.000 0.000 0.233 247 D C -1.891 174.410 176.300 0.003 0.000 1.129 247 D CA -1.122 52.878 54.000 0.000 0.000 0.851 247 D CB 0.809 41.609 40.800 0.000 0.000 1.152 247 D HN 0.040 nan 8.370 nan 0.000 0.507 248 P HA -0.157 nan 4.420 nan 0.000 0.219 248 P C 1.149 178.440 177.300 -0.016 0.000 1.146 248 P CA 1.586 64.684 63.100 -0.004 0.000 0.808 248 P CB 0.053 31.749 31.700 -0.007 0.000 0.779 249 K N -0.709 119.676 120.400 -0.026 0.000 2.148 249 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 249 K C 1.608 178.158 176.600 -0.083 0.000 1.050 249 K CA 1.351 57.604 56.287 -0.057 0.000 0.942 249 K CB -1.187 31.282 32.500 -0.051 0.000 0.724 249 K HN -0.025 nan 8.250 nan 0.000 0.446 250 V N 1.684 121.581 119.914 -0.029 0.000 2.244 250 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 250 V C 2.458 178.610 176.094 0.097 0.000 1.042 250 V CA 1.522 63.831 62.300 0.015 0.000 1.006 250 V CB -0.429 31.437 31.823 0.071 0.000 0.641 250 V HN 0.173 nan 8.190 nan 0.000 0.446 251 V N 0.206 120.182 119.914 0.103 0.000 2.324 251 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 251 V C 2.507 178.669 176.094 0.113 0.000 1.060 251 V CA 2.492 64.876 62.300 0.141 0.000 1.042 251 V CB -0.684 31.173 31.823 0.057 0.000 0.650 251 V HN 0.697 nan 8.190 nan 0.000 0.450 252 E N 0.368 120.570 120.200 0.004 0.000 2.153 252 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 252 E C 2.140 178.657 176.600 -0.139 0.000 0.988 252 E CA 1.619 57.989 56.400 -0.051 0.000 0.811 252 E CB -0.190 29.464 29.700 -0.077 0.000 0.746 252 E HN 0.809 nan 8.360 nan 0.000 0.466 253 I N -1.625 118.764 120.570 -0.301 0.000 2.567 253 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 253 I C 1.116 176.996 176.117 -0.396 0.000 1.184 253 I CA 1.160 62.106 61.300 -0.590 0.000 1.451 253 I CB -0.429 36.970 38.000 -1.002 0.000 1.089 253 I HN 0.037 nan 8.210 nan 0.000 0.441 254 Y N 1.854 122.111 120.300 -0.073 0.000 2.482 254 Y HA 0.453 5.003 4.550 -0.000 0.000 0.270 254 Y C 0.835 176.732 175.900 -0.004 0.000 1.152 254 Y CA -0.031 58.063 58.100 -0.009 0.000 1.292 254 Y CB 0.162 38.623 38.460 0.002 0.000 1.070 254 Y HN 0.101 nan 8.280 nan 0.000 0.528 255 I N -0.810 119.817 120.570 0.095 0.000 2.689 255 I HA 0.658 4.828 4.170 -0.000 0.000 0.299 255 I C 0.169 176.303 176.117 0.028 0.000 1.059 255 I CA -1.033 60.304 61.300 0.061 0.000 1.055 255 I CB 2.107 40.137 38.000 0.050 0.000 1.243 255 I HN 0.061 nan 8.210 nan 0.000 0.425 256 G N 3.274 112.093 108.800 0.032 0.000 2.907 256 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 256 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 256 G C -1.003 173.922 174.900 0.040 0.000 1.115 256 G CA -0.839 44.278 45.100 0.028 0.000 0.760 256 G HN 0.588 nan 8.290 nan 0.000 0.620 257 E N 0.000 120.224 120.200 0.040 0.000 2.725 257 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 257 E CA 0.000 56.427 56.400 0.045 0.000 0.976 257 E CB 0.000 29.721 29.700 0.034 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440