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 1ftl_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.729 174.700 0.048 0.000 1.109 5 T CA 0.000 62.137 62.100 0.062 0.000 1.349 5 T CB 0.000 68.892 68.868 0.040 0.000 0.612 6 V N 3.334 123.292 119.914 0.073 0.000 2.585 6 V HA 0.211 4.333 4.120 0.003 0.000 0.296 6 V C 0.555 176.677 176.094 0.048 0.000 1.035 6 V CA -0.287 61.999 62.300 -0.022 0.000 1.084 6 V CB 1.136 32.816 31.823 -0.237 0.000 0.953 6 V HN 0.711 nan 8.190 nan 0.000 0.483 7 V N 6.482 126.392 119.914 -0.008 0.000 2.348 7 V HA 0.250 4.372 4.120 0.003 0.000 0.270 7 V C 0.064 176.157 176.094 -0.002 0.000 1.037 7 V CA -0.326 61.981 62.300 0.013 0.000 0.872 7 V CB 1.393 33.211 31.823 -0.008 0.000 1.002 7 V HN 0.621 nan 8.190 nan 0.000 0.464 8 V N 4.273 124.215 119.914 0.048 0.000 2.394 8 V HA 0.379 4.501 4.120 0.003 0.000 0.282 8 V C 0.458 176.542 176.094 -0.017 0.000 1.031 8 V CA -0.241 62.070 62.300 0.019 0.000 0.881 8 V CB 1.704 33.577 31.823 0.084 0.000 0.982 8 V HN 0.875 nan 8.190 nan 0.000 0.451 9 T N 3.667 118.191 114.554 -0.051 0.000 2.837 9 T HA 0.609 4.960 4.350 0.003 0.000 0.285 9 T C -0.237 174.411 174.700 -0.087 0.000 0.984 9 T CA 0.035 62.093 62.100 -0.071 0.000 1.049 9 T CB 1.340 70.165 68.868 -0.072 0.000 0.947 9 T HN 0.932 nan 8.240 nan 0.000 0.472 10 T N 3.464 117.946 114.554 -0.121 0.000 2.754 10 T HA 0.686 5.038 4.350 0.003 0.000 0.296 10 T C -1.641 172.954 174.700 -0.176 0.000 1.205 10 T CA -0.701 61.316 62.100 -0.138 0.000 1.009 10 T CB 1.211 69.990 68.868 -0.149 0.000 1.368 10 T HN 0.663 nan 8.240 nan 0.000 0.509 11 I N 1.731 122.189 120.570 -0.186 0.000 2.647 11 I HA 0.511 4.682 4.170 0.003 0.000 0.295 11 I C -0.920 175.102 176.117 -0.158 0.000 1.078 11 I CA -1.284 59.883 61.300 -0.220 0.000 1.048 11 I CB 1.658 39.431 38.000 -0.379 0.000 1.239 11 I HN 0.581 nan 8.210 nan 0.000 0.421 12 L N 6.406 127.550 121.223 -0.132 0.000 2.448 12 L HA 0.241 4.583 4.340 0.003 0.000 0.278 12 L C -0.527 176.320 176.870 -0.038 0.000 1.201 12 L CA 0.330 55.128 54.840 -0.071 0.000 1.036 12 L CB -0.400 41.632 42.059 -0.045 0.000 1.325 12 L HN 0.500 nan 8.230 nan 0.000 0.441 13 E N 1.464 121.662 120.200 -0.002 0.000 2.263 13 E HA 0.320 4.672 4.350 0.003 0.000 0.268 13 E C -0.946 175.703 176.600 0.083 0.000 0.884 13 E CA -0.426 56.015 56.400 0.070 0.000 0.766 13 E CB 1.560 31.329 29.700 0.115 0.000 1.196 13 E HN 0.273 nan 8.360 nan 0.000 0.416 14 S N 5.463 121.144 115.700 -0.032 0.000 2.565 14 S HA 0.264 4.735 4.470 0.003 0.000 0.276 14 S C -1.877 172.240 174.600 -0.805 0.000 1.326 14 S CA -0.907 57.122 58.200 -0.286 0.000 1.045 14 S CB 1.038 64.158 63.200 -0.132 0.000 0.918 14 S HN 0.539 nan 8.310 nan 0.000 0.505 15 P HA 0.173 nan 4.420 nan 0.000 0.259 15 P C -0.044 176.783 177.300 -0.789 0.000 1.530 15 P CA -0.029 62.511 63.100 -0.933 0.000 1.022 15 P CB -0.055 31.055 31.700 -0.983 0.000 1.514 16 Y N 0.190 120.258 120.300 -0.386 0.000 2.133 16 Y HA -0.031 4.521 4.550 0.003 0.000 0.287 16 Y C 1.442 177.185 175.900 -0.261 0.000 1.134 16 Y CA 1.026 58.989 58.100 -0.228 0.000 1.133 16 Y CB -0.432 37.962 38.460 -0.110 0.000 0.987 16 Y HN -0.239 nan 8.280 nan 0.000 0.502 17 V N 0.703 120.583 119.914 -0.056 0.000 2.612 17 V HA 0.365 4.487 4.120 0.003 0.000 0.301 17 V C -0.943 175.120 176.094 -0.051 0.000 1.059 17 V CA -0.784 61.461 62.300 -0.091 0.000 0.886 17 V CB 1.673 33.427 31.823 -0.116 0.000 1.007 17 V HN 0.041 nan 8.190 nan 0.000 0.426 18 M N 4.389 123.985 119.600 -0.006 0.000 2.457 18 M HA 0.595 5.077 4.480 0.003 0.000 0.300 18 M C -0.573 175.816 176.300 0.149 0.000 1.141 18 M CA -0.254 55.076 55.300 0.051 0.000 0.901 18 M CB 2.242 34.860 32.600 0.030 0.000 1.687 18 M HN 0.668 nan 8.290 nan 0.000 0.449 19 M N 2.959 122.638 119.600 0.132 0.000 2.120 19 M HA 0.323 4.805 4.480 0.003 0.000 0.354 19 M C -0.526 175.805 176.300 0.051 0.000 1.287 19 M CA -0.208 55.135 55.300 0.071 0.000 1.103 19 M CB 0.397 32.965 32.600 -0.053 0.000 1.623 19 M HN 0.508 nan 8.290 nan 0.000 0.471 20 K N 3.455 123.880 120.400 0.043 0.000 2.485 20 K HA 0.021 4.342 4.320 0.003 0.000 0.277 20 K C 1.292 177.976 176.600 0.140 0.000 0.990 20 K CA 0.345 56.681 56.287 0.081 0.000 0.994 20 K CB 0.437 32.970 32.500 0.056 0.000 0.906 20 K HN 0.786 nan 8.250 nan 0.000 0.488 21 K N 2.570 123.037 120.400 0.112 0.000 2.103 21 K HA -0.165 4.156 4.320 0.003 0.000 0.207 21 K C 1.132 177.767 176.600 0.060 0.000 1.048 21 K CA 2.129 58.486 56.287 0.116 0.000 0.930 21 K CB -0.887 nan 32.500 nan 0.000 0.716 21 K HN 0.857 nan 8.250 nan 0.000 0.444 22 N N 0.875 119.577 118.700 0.004 0.000 2.346 22 N HA -0.023 4.719 4.740 0.003 0.000 0.225 22 N C 0.995 176.425 175.510 -0.134 0.000 1.144 22 N CA 0.663 53.660 53.050 -0.087 0.000 0.837 22 N CB -0.690 37.771 38.487 -0.044 0.000 1.069 22 N HN 0.797 nan 8.380 nan 0.000 0.487 23 H N -0.596 118.437 119.070 -0.063 0.000 2.426 23 H HA -0.013 4.544 4.556 0.003 0.000 0.298 23 H C 1.295 176.570 175.328 -0.089 0.000 1.107 23 H CA 1.329 57.312 56.048 -0.108 0.000 1.298 23 H CB -0.002 29.668 29.762 -0.155 0.000 1.377 23 H HN 0.069 nan 8.280 nan 0.000 0.519 24 E N 0.671 120.549 120.200 -0.537 0.000 2.118 24 E HA -0.173 4.179 4.350 0.003 0.000 0.195 24 E C 2.457 178.979 176.600 -0.131 0.000 0.992 24 E CA 1.662 57.898 56.400 -0.273 0.000 0.804 24 E CB -0.386 29.134 29.700 -0.301 0.000 0.741 24 E HN 0.821 nan 8.360 nan 0.000 0.458 25 M N -0.069 119.455 119.600 -0.125 0.000 2.595 25 M HA 0.196 4.677 4.480 0.003 0.000 0.248 25 M C 1.353 177.622 176.300 -0.052 0.000 1.119 25 M CA 0.786 56.042 55.300 -0.073 0.000 1.079 25 M CB -0.784 31.777 32.600 -0.065 0.000 1.472 25 M HN -0.103 nan 8.290 nan 0.000 0.501 26 L N 0.134 121.325 121.223 -0.053 0.000 2.331 26 L HA 0.869 5.211 4.340 0.003 0.000 0.268 26 L C 0.393 177.239 176.870 -0.039 0.000 1.015 26 L CA -0.673 54.143 54.840 -0.040 0.000 0.807 26 L CB 1.616 43.650 42.059 -0.041 0.000 1.293 26 L HN 0.444 nan 8.230 nan 0.000 0.451 27 E N -0.172 120.006 120.200 -0.036 0.000 2.343 27 E HA 0.644 4.996 4.350 0.003 0.000 0.270 27 E C 0.169 176.750 176.600 -0.032 0.000 0.895 27 E CA -0.325 56.056 56.400 -0.032 0.000 0.767 27 E CB 1.498 nan 29.700 nan 0.000 1.248 27 E HN 1.064 nan 8.360 nan 0.000 0.440 28 G N 1.390 110.179 108.800 -0.019 0.000 2.596 28 G HA2 -0.357 3.605 3.960 0.003 0.000 0.295 28 G HA3 -0.357 3.605 3.960 0.003 0.000 0.295 28 G C 0.934 175.860 174.900 0.043 0.000 1.240 28 G CA 0.655 45.759 45.100 0.007 0.000 0.985 28 G HN 0.936 nan 8.290 nan 0.000 0.555 29 N N 1.725 120.458 118.700 0.056 0.000 2.364 29 N HA 0.041 4.783 4.740 0.003 0.000 0.183 29 N C 2.256 177.844 175.510 0.130 0.000 1.022 29 N CA 2.114 55.256 53.050 0.153 0.000 0.883 29 N CB -0.608 37.900 38.487 0.034 0.000 0.965 29 N HN 1.022 nan 8.380 nan 0.000 0.438 30 E N 1.231 121.447 120.200 0.028 0.000 2.478 30 E HA -0.052 4.300 4.350 0.003 0.000 0.198 30 E C 1.860 178.427 176.600 -0.054 0.000 1.046 30 E CA 0.565 56.970 56.400 0.008 0.000 0.870 30 E CB -0.662 29.036 29.700 -0.003 0.000 0.818 30 E HN 0.451 nan 8.360 nan 0.000 0.527 31 R N -1.346 119.034 120.500 -0.200 0.000 2.276 31 R HA 0.128 4.470 4.340 0.003 0.000 0.203 31 R C -0.222 175.763 176.300 -0.526 0.000 1.017 31 R CA 0.420 56.273 56.100 -0.413 0.000 1.010 31 R CB 0.019 29.903 30.300 -0.694 0.000 0.900 31 R HN 0.517 nan 8.270 nan 0.000 0.469 32 Y N 0.057 120.377 120.300 0.034 0.000 2.598 32 Y HA 0.342 4.894 4.550 0.003 0.000 0.340 32 Y C 0.008 175.923 175.900 0.025 0.000 1.038 32 Y CA -1.468 56.641 58.100 0.016 0.000 1.100 32 Y CB 1.411 39.869 38.460 -0.004 0.000 1.281 32 Y HN -0.041 nan 8.280 nan 0.000 0.488 33 E N -0.145 120.156 120.200 0.169 0.000 2.412 33 E HA 0.803 5.155 4.350 0.003 0.000 0.279 33 E C -0.773 175.704 176.600 -0.205 0.000 0.984 33 E CA -1.160 55.287 56.400 0.077 0.000 0.788 33 E CB 2.577 32.393 29.700 0.193 0.000 1.277 33 E HN 0.979 nan 8.360 nan 0.000 0.455 34 G N 0.084 108.510 108.800 -0.625 0.000 2.351 34 G HA2 -0.127 3.835 3.960 0.003 0.000 0.353 34 G HA3 -0.127 3.835 3.960 0.003 0.000 0.353 34 G C -0.598 173.556 174.900 -1.244 0.000 1.358 34 G CA -0.318 43.941 45.100 -1.402 0.000 0.995 34 G HN 0.631 nan 8.290 nan 0.000 0.611 35 Y N -0.094 119.343 120.300 -1.438 0.000 2.128 35 Y HA -0.137 4.415 4.550 0.003 0.000 0.284 35 Y C 2.970 178.752 175.900 -0.198 0.000 1.154 35 Y CA 3.128 60.852 58.100 -0.627 0.000 1.149 35 Y CB -0.395 37.934 38.460 -0.219 0.000 0.976 35 Y HN 0.560 nan 8.280 nan 0.000 0.505 36 C N -1.060 118.296 119.300 0.093 0.000 2.446 36 C HA -0.057 4.405 4.460 0.003 0.000 0.279 36 C C 2.750 177.686 174.990 -0.090 0.000 1.366 36 C CA 0.797 59.835 59.018 0.034 0.000 1.763 36 C CB -1.114 26.690 27.740 0.108 0.000 1.929 36 C HN 0.503 nan 8.230 nan 0.000 0.509 37 V N 1.089 120.944 119.914 -0.097 0.000 2.379 37 V HA -0.162 3.960 4.120 0.003 0.000 0.245 37 V C 2.079 178.166 176.094 -0.011 0.000 1.044 37 V CA 2.111 64.397 62.300 -0.023 0.000 1.036 37 V CB -0.609 31.219 31.823 0.008 0.000 0.664 37 V HN 0.433 nan 8.190 nan 0.000 0.453 38 D N -0.061 120.311 120.400 -0.045 0.000 2.117 38 D HA -0.125 4.517 4.640 0.003 0.000 0.198 38 D C 1.928 178.160 176.300 -0.112 0.000 0.982 38 D CA 0.978 54.971 54.000 -0.011 0.000 0.828 38 D CB -0.280 40.565 40.800 0.076 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 0.877 121.956 121.223 -0.239 0.000 2.046 39 L HA -0.051 4.291 4.340 0.003 0.000 0.208 39 L C 2.086 178.819 176.870 -0.228 0.000 1.077 39 L CA 1.618 56.285 54.840 -0.288 0.000 0.747 39 L CB -0.764 41.043 42.059 -0.420 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.472 122.220 122.820 -0.212 0.000 1.908 40 A HA -0.141 4.181 4.320 0.003 0.000 0.218 40 A C 2.459 179.807 177.584 -0.394 0.000 1.181 40 A CA 1.905 53.754 52.037 -0.312 0.000 0.627 40 A CB -1.195 17.646 19.000 -0.265 0.000 0.818 40 A HN 0.566 nan 8.150 nan 0.000 0.445 41 A N -0.559 122.174 122.820 -0.145 0.000 1.902 41 A HA -0.150 4.172 4.320 0.003 0.000 0.217 41 A C 1.979 179.511 177.584 -0.086 0.000 1.181 41 A CA 1.679 53.701 52.037 -0.025 0.000 0.623 41 A CB -0.402 18.650 19.000 0.086 0.000 0.818 41 A HN 0.491 nan 8.150 nan 0.000 0.443 42 E N -0.126 120.030 120.200 -0.075 0.000 2.072 42 E HA -0.123 4.229 4.350 0.003 0.000 0.191 42 E C 2.057 178.663 176.600 0.010 0.000 0.985 42 E CA 0.862 57.266 56.400 0.007 0.000 0.801 42 E CB -0.332 29.358 29.700 -0.016 0.000 0.750 42 E HN 0.540 nan 8.360 nan 0.000 0.452 43 I N 1.164 121.658 120.570 -0.128 0.000 2.226 43 I HA -0.198 3.973 4.170 0.003 0.000 0.245 43 I C 2.439 178.339 176.117 -0.362 0.000 1.100 43 I CA 0.971 62.186 61.300 -0.142 0.000 1.374 43 I CB -1.370 36.560 38.000 -0.117 0.000 1.057 43 I HN -0.059 nan 8.210 nan 0.000 0.413 44 A N 0.722 123.160 122.820 -0.636 0.000 1.902 44 A HA -0.256 4.066 4.320 0.003 0.000 0.217 44 A C 2.472 179.668 177.584 -0.647 0.000 1.181 44 A CA 1.959 53.299 52.037 -1.162 0.000 0.623 44 A CB -0.567 17.957 19.000 -0.792 0.000 0.818 44 A HN 0.386 nan 8.150 nan 0.000 0.443 45 K N -1.245 118.962 120.400 -0.322 0.000 2.057 45 K HA -0.192 4.130 4.320 0.003 0.000 0.206 45 K C 1.603 178.028 176.600 -0.292 0.000 1.050 45 K CA 1.665 57.801 56.287 -0.251 0.000 0.935 45 K CB -0.245 32.133 32.500 -0.203 0.000 0.715 45 K HN 0.637 nan 8.250 nan 0.000 0.439 46 H N -1.680 117.294 119.070 -0.161 0.000 2.556 46 H HA 0.074 4.632 4.556 0.003 0.000 0.268 46 H C 0.939 176.223 175.328 -0.073 0.000 0.996 46 H CA 0.642 56.634 56.048 -0.094 0.000 1.157 46 H CB 0.271 29.993 29.762 -0.067 0.000 1.355 46 H HN 0.190 nan 8.280 nan 0.000 0.597 47 C N -0.977 118.288 119.300 -0.058 0.000 3.491 47 C HA 0.396 4.858 4.460 0.003 0.000 0.298 47 C C 1.519 176.540 174.990 0.051 0.000 1.424 47 C CA 0.306 59.351 59.018 0.045 0.000 1.772 47 C CB -0.162 27.706 27.740 0.212 0.000 2.447 47 C HN 0.766 nan 8.230 nan 0.000 0.670 48 G N 2.266 111.013 108.800 -0.088 0.000 2.295 48 G HA2 -0.237 3.725 3.960 0.003 0.000 0.287 48 G HA3 -0.237 3.725 3.960 0.003 0.000 0.287 48 G C -0.348 174.607 174.900 0.092 0.000 1.055 48 G CA 0.758 45.843 45.100 -0.025 0.000 0.922 48 G HN 0.820 nan 8.290 nan 0.000 0.503 49 F N -1.880 118.096 119.950 0.043 0.000 2.603 49 F HA 0.885 5.414 4.527 0.003 0.000 0.317 49 F C -0.178 175.704 175.800 0.137 0.000 1.066 49 F CA -2.427 55.612 58.000 0.066 0.000 0.941 49 F CB 1.283 40.313 39.000 0.050 0.000 1.291 49 F HN 0.014 nan 8.300 nan 0.000 0.472 50 K N 1.577 122.239 120.400 0.436 0.000 2.098 50 K HA 0.549 4.871 4.320 0.003 0.000 0.258 50 K C -1.580 175.318 176.600 0.497 0.000 0.973 50 K CA -0.760 55.722 56.287 0.326 0.000 0.898 50 K CB 1.706 34.288 32.500 0.137 0.000 1.057 50 K HN 0.800 nan 8.250 nan 0.000 0.447 51 Y N -2.626 117.796 120.300 0.203 0.000 2.655 51 Y HA 0.691 5.243 4.550 0.003 0.000 0.336 51 Y C -1.167 174.794 175.900 0.102 0.000 1.154 51 Y CA -1.389 56.821 58.100 0.184 0.000 1.055 51 Y CB 0.689 39.328 38.460 0.297 0.000 1.295 51 Y HN 0.402 nan 8.280 nan 0.000 0.465 52 K N 1.867 122.333 120.400 0.110 0.000 2.507 52 K HA 0.707 5.029 4.320 0.003 0.000 0.252 52 K C -1.627 175.052 176.600 0.132 0.000 0.943 52 K CA -0.689 55.614 56.287 0.027 0.000 0.808 52 K CB 1.019 nan 32.500 nan 0.000 1.142 52 K HN 0.858 nan 8.250 nan 0.000 0.426 53 L N 2.632 123.935 121.223 0.134 0.000 2.367 53 L HA 0.558 4.900 4.340 0.003 0.000 0.275 53 L C 0.885 177.756 176.870 0.001 0.000 1.129 53 L CA -0.495 54.395 54.840 0.085 0.000 0.839 53 L CB 1.569 43.652 42.059 0.040 0.000 1.133 53 L HN 0.943 nan 8.230 nan 0.000 0.453 54 T N 0.564 115.082 114.554 -0.060 0.000 2.893 54 T HA 0.578 4.930 4.350 0.003 0.000 0.293 54 T C -0.476 174.142 174.700 -0.136 0.000 1.027 54 T CA -0.862 61.201 62.100 -0.063 0.000 0.988 54 T CB 1.814 70.670 68.868 -0.019 0.000 1.043 54 T HN 0.150 nan 8.240 nan 0.000 0.461 55 I N 3.175 123.669 120.570 -0.127 0.000 2.325 55 I HA 0.236 4.408 4.170 0.003 0.000 0.291 55 I C 1.049 177.112 176.117 -0.091 0.000 1.019 55 I CA -1.192 60.022 61.300 -0.143 0.000 1.302 55 I CB 1.084 39.013 38.000 -0.118 0.000 1.401 55 I HN 0.705 nan 8.210 nan 0.000 0.485 56 V N 7.945 127.796 119.914 -0.105 0.000 2.644 56 V HA -0.047 4.074 4.120 0.003 0.000 0.303 56 V C 1.690 177.749 176.094 -0.059 0.000 1.058 56 V CA 1.095 63.346 62.300 -0.082 0.000 1.228 56 V CB 0.742 32.498 31.823 -0.111 0.000 0.861 56 V HN 1.050 nan 8.190 nan 0.000 0.484 57 G N 5.280 114.062 108.800 -0.030 0.000 2.513 57 G HA2 -0.281 3.681 3.960 0.003 0.000 0.219 57 G HA3 -0.281 3.681 3.960 0.003 0.000 0.219 57 G C 0.839 175.730 174.900 -0.014 0.000 1.160 57 G CA 1.010 46.101 45.100 -0.014 0.000 0.767 57 G HN 1.048 nan 8.290 nan 0.000 0.571 58 D N -0.730 119.663 120.400 -0.012 0.000 2.342 58 D HA 0.262 4.904 4.640 0.003 0.000 0.221 58 D C 1.624 177.906 176.300 -0.031 0.000 1.101 58 D CA 0.336 54.331 54.000 -0.009 0.000 0.837 58 D CB -0.649 40.159 40.800 0.013 0.000 0.938 58 D HN 0.511 nan 8.370 nan 0.000 0.508 59 G N 0.366 109.128 108.800 -0.063 0.000 2.233 59 G HA2 -0.299 3.663 3.960 0.003 0.000 0.270 59 G HA3 -0.299 3.663 3.960 0.003 0.000 0.270 59 G C 0.121 174.925 174.900 -0.159 0.000 1.011 59 G CA 0.425 45.461 45.100 -0.107 0.000 0.762 59 G HN 0.364 nan 8.290 nan 0.000 0.511 60 K N -1.607 118.709 120.400 -0.140 0.000 2.258 60 K HA 0.592 4.914 4.320 0.003 0.000 0.236 60 K C 0.771 177.244 176.600 -0.212 0.000 1.008 60 K CA -1.014 55.192 56.287 -0.135 0.000 0.869 60 K CB 0.834 33.338 32.500 0.007 0.000 1.171 60 K HN 0.068 nan 8.250 nan 0.000 0.447 61 Y N 0.135 120.456 120.300 0.035 0.000 2.177 61 Y HA 0.113 4.664 4.550 0.003 0.000 0.291 61 Y C 1.136 177.083 175.900 0.078 0.000 1.117 61 Y CA 1.165 59.286 58.100 0.035 0.000 1.114 61 Y CB 0.512 38.992 38.460 0.033 0.000 1.017 61 Y HN 0.777 nan 8.280 nan 0.000 0.505 62 G N -0.451 108.524 108.800 0.290 0.000 2.141 62 G HA2 0.451 4.413 3.960 0.003 0.000 0.177 62 G HA3 0.451 4.413 3.960 0.003 0.000 0.177 62 G C -1.740 173.422 174.900 0.437 0.000 1.510 62 G CA -0.400 44.898 45.100 0.330 0.000 1.082 62 G HN 0.414 nan 8.290 nan 0.000 0.622 63 A N 2.788 125.813 122.820 0.341 0.000 2.475 63 A HA 0.928 5.250 4.320 0.003 0.000 0.301 63 A C -0.220 177.221 177.584 -0.237 0.000 1.059 63 A CA -0.860 51.243 52.037 0.110 0.000 0.710 63 A CB 1.848 20.882 19.000 0.056 0.000 1.288 63 A HN 0.697 nan 8.150 nan 0.000 0.408 64 R N 1.164 121.211 120.500 -0.754 0.000 2.229 64 R HA 0.460 4.802 4.340 0.003 0.000 0.332 64 R C -0.145 175.883 176.300 -0.454 0.000 0.989 64 R CA 0.483 55.982 56.100 -1.003 0.000 0.842 64 R CB 0.510 29.850 30.300 -1.601 0.000 1.119 64 R HN 0.998 nan 8.270 nan 0.000 0.456 65 D N 2.469 122.693 120.400 -0.293 0.000 2.487 65 D HA 0.127 4.769 4.640 0.003 0.000 0.243 65 D C 1.218 177.423 176.300 -0.158 0.000 1.154 65 D CA 0.449 54.350 54.000 -0.164 0.000 0.876 65 D CB 0.928 41.667 40.800 -0.101 0.000 1.161 65 D HN 0.658 nan 8.370 nan 0.000 0.478 66 A N 1.591 124.341 122.820 -0.117 0.000 2.024 66 A HA -0.105 4.217 4.320 0.003 0.000 0.220 66 A C 1.665 179.206 177.584 -0.073 0.000 1.164 66 A CA 2.134 54.114 52.037 -0.094 0.000 0.643 66 A CB 0.077 19.037 19.000 -0.066 0.000 0.806 66 A HN 0.727 nan 8.150 nan 0.000 0.451 67 D N -1.921 118.441 120.400 -0.063 0.000 2.566 67 D HA 0.108 4.750 4.640 0.003 0.000 0.253 67 D C 2.258 178.530 176.300 -0.046 0.000 0.992 67 D CA 1.810 55.782 54.000 -0.046 0.000 0.940 67 D CB -0.997 39.783 40.800 -0.034 0.000 1.095 67 D HN 0.408 nan 8.370 nan 0.000 0.480 68 T N 0.261 114.784 114.554 -0.051 0.000 2.867 68 T HA 0.006 4.357 4.350 0.003 0.000 0.268 68 T C 1.521 176.192 174.700 -0.049 0.000 1.057 68 T CA 3.749 65.823 62.100 -0.044 0.000 1.136 68 T CB -0.498 nan 68.868 nan 0.000 0.874 68 T HN 0.276 nan 8.240 nan 0.000 0.466 69 K N -0.636 119.711 120.400 -0.088 0.000 3.553 69 K HA -0.110 4.212 4.320 0.003 0.000 0.303 69 K C 0.473 177.009 176.600 -0.107 0.000 1.327 69 K CA 1.245 57.467 56.287 -0.108 0.000 0.983 69 K CB -2.777 nan 32.500 nan 0.000 1.275 69 K HN 0.774 nan 8.250 nan 0.000 0.453 70 I N -0.328 120.207 120.570 -0.058 0.000 2.575 70 I HA 0.440 4.612 4.170 0.003 0.000 0.285 70 I C 0.787 176.918 176.117 0.024 0.000 1.085 70 I CA -0.731 60.615 61.300 0.077 0.000 1.403 70 I CB 0.899 38.935 38.000 0.061 0.000 1.409 70 I HN 0.349 nan 8.210 nan 0.000 0.557 71 W N 6.143 127.599 121.300 0.260 0.000 2.361 71 W HA 0.243 4.905 4.660 0.003 0.000 0.309 71 W C 0.386 176.996 176.519 0.153 0.000 1.122 71 W CA -0.296 57.123 57.345 0.124 0.000 1.208 71 W CB 0.796 30.223 29.460 -0.056 0.000 1.246 71 W HN 0.516 nan 8.180 nan 0.000 0.490 72 N N 2.021 120.910 118.700 0.315 0.000 2.604 72 N HA 0.769 5.511 4.740 0.003 0.000 0.297 72 N C 0.630 176.258 175.510 0.197 0.000 1.266 72 N CA 0.223 53.403 53.050 0.216 0.000 0.961 72 N CB 0.193 38.756 38.487 0.127 0.000 1.166 72 N HN 0.690 nan 8.380 nan 0.000 0.601 73 G N -0.560 108.309 108.800 0.114 0.000 2.601 73 G HA2 -0.308 3.654 3.960 0.003 0.000 0.252 73 G HA3 -0.308 3.654 3.960 0.003 0.000 0.252 73 G C 0.679 175.595 174.900 0.026 0.000 1.294 73 G CA 0.527 45.662 45.100 0.058 0.000 0.912 73 G HN 0.655 nan 8.290 nan 0.000 0.574 74 M N -0.551 119.044 119.600 -0.009 0.000 2.175 74 M HA -0.069 4.413 4.480 0.003 0.000 0.264 74 M C 2.771 179.020 176.300 -0.084 0.000 1.063 74 M CA 1.885 57.157 55.300 -0.047 0.000 1.119 74 M CB -0.424 32.147 32.600 -0.049 0.000 1.377 74 M HN 0.373 nan 8.290 nan 0.000 0.415 75 V N 0.070 119.940 119.914 -0.074 0.000 2.343 75 V HA -0.189 3.933 4.120 0.003 0.000 0.247 75 V C 2.556 178.469 176.094 -0.301 0.000 1.051 75 V CA 2.180 64.336 62.300 -0.240 0.000 1.036 75 V CB -1.594 30.063 31.823 -0.275 0.000 0.654 75 V HN 0.618 nan 8.190 nan 0.000 0.451 76 G N -0.641 108.100 108.800 -0.098 0.000 2.418 76 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 76 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 76 G C 1.457 176.252 174.900 -0.176 0.000 1.158 76 G CA 0.769 45.791 45.100 -0.130 0.000 0.771 76 G HN 0.562 nan 8.290 nan 0.000 0.545 77 E N -0.095 120.065 120.200 -0.065 0.000 2.153 77 E HA -0.036 4.316 4.350 0.003 0.000 0.194 77 E C 2.522 179.056 176.600 -0.110 0.000 0.988 77 E CA 0.410 56.786 56.400 -0.040 0.000 0.811 77 E CB -0.099 29.581 29.700 -0.032 0.000 0.746 77 E HN 0.432 nan 8.360 nan 0.000 0.466 78 L N 0.373 121.476 121.223 -0.201 0.000 2.049 78 L HA -0.106 4.236 4.340 0.003 0.000 0.203 78 L C 2.668 179.375 176.870 -0.272 0.000 1.074 78 L CA 0.738 55.442 54.840 -0.227 0.000 0.749 78 L CB -0.599 41.294 42.059 -0.276 0.000 0.907 78 L HN 0.104 nan 8.230 nan 0.000 0.439 79 V N -3.678 115.971 119.914 -0.443 0.000 2.720 79 V HA -0.235 3.887 4.120 0.003 0.000 0.256 79 V C 1.584 177.461 176.094 -0.361 0.000 1.082 79 V CA 1.316 63.319 62.300 -0.494 0.000 1.101 79 V CB -1.096 30.296 31.823 -0.719 0.000 0.693 79 V HN 0.342 nan 8.190 nan 0.000 0.479 80 Y N 1.667 121.942 120.300 -0.042 0.000 2.524 80 Y HA 0.636 5.188 4.550 0.003 0.000 0.266 80 Y C 1.990 177.874 175.900 -0.026 0.000 1.180 80 Y CA -0.974 57.117 58.100 -0.015 0.000 1.244 80 Y CB -0.263 38.203 38.460 0.011 0.000 1.125 80 Y HN 0.388 nan 8.280 nan 0.000 0.524 81 G N 0.630 109.451 108.800 0.034 0.000 2.179 81 G HA2 -0.379 3.583 3.960 0.003 0.000 0.257 81 G HA3 -0.379 3.583 3.960 0.003 0.000 0.257 81 G C 1.207 176.112 174.900 0.008 0.000 1.010 81 G CA 0.747 45.850 45.100 0.006 0.000 0.736 81 G HN 0.457 nan 8.290 nan 0.000 0.513 82 K N -0.366 120.044 120.400 0.016 0.000 2.305 82 K HA 0.499 4.821 4.320 0.003 0.000 0.199 82 K C 1.186 177.777 176.600 -0.015 0.000 1.047 82 K CA 1.074 57.368 56.287 0.012 0.000 0.976 82 K CB 0.336 32.856 32.500 0.033 0.000 0.765 82 K HN 0.781 nan 8.250 nan 0.000 0.474 83 A N 0.301 123.097 122.820 -0.040 0.000 2.539 83 A HA 0.294 4.615 4.320 0.003 0.000 0.296 83 A C -0.794 176.740 177.584 -0.084 0.000 1.073 83 A CA -0.778 51.226 52.037 -0.056 0.000 0.700 83 A CB 1.268 20.231 19.000 -0.061 0.000 1.296 83 A HN -0.049 nan 8.150 nan 0.000 0.405 84 D N 0.135 120.478 120.400 -0.094 0.000 2.271 84 D HA 0.170 4.812 4.640 0.003 0.000 0.206 84 D C 0.174 176.382 176.300 -0.152 0.000 0.967 84 D CA 1.307 55.231 54.000 -0.127 0.000 0.867 84 D CB 0.653 41.364 40.800 -0.149 0.000 0.960 84 D HN 0.498 nan 8.370 nan 0.000 0.509 85 I N -0.431 120.056 120.570 -0.137 0.000 2.842 85 I HA 0.426 4.598 4.170 0.003 0.000 0.297 85 I C -1.999 174.057 176.117 -0.102 0.000 1.380 85 I CA -0.865 60.353 61.300 -0.136 0.000 1.018 85 I CB 2.179 40.084 38.000 -0.158 0.000 1.311 85 I HN -0.217 nan 8.210 nan 0.000 0.439 86 A N 7.990 130.752 122.820 -0.095 0.000 2.291 86 A HA 0.744 5.066 4.320 0.003 0.000 0.311 86 A C -0.986 176.586 177.584 -0.020 0.000 1.224 86 A CA -0.395 51.603 52.037 -0.064 0.000 0.821 86 A CB 0.472 19.428 19.000 -0.074 0.000 1.172 86 A HN 0.566 nan 8.150 nan 0.000 0.494 87 I N 2.816 123.367 120.570 -0.032 0.000 2.428 87 I HA 0.584 4.756 4.170 0.003 0.000 0.279 87 I C 0.273 176.370 176.117 -0.034 0.000 1.040 87 I CA 0.110 61.385 61.300 -0.042 0.000 1.171 87 I CB 1.066 39.008 38.000 -0.097 0.000 1.312 87 I HN 0.783 nan 8.210 nan 0.000 0.470 88 A N 7.795 130.638 122.820 0.039 0.000 2.536 88 A HA 0.704 5.026 4.320 0.003 0.000 0.293 88 A C -2.788 174.812 177.584 0.028 0.000 1.119 88 A CA -0.902 51.136 52.037 0.002 0.000 0.654 88 A CB 1.336 20.317 19.000 -0.032 0.000 1.291 88 A HN 0.327 nan 8.150 nan 0.000 0.439 89 P HA 0.283 nan 4.420 nan 0.000 0.230 89 P C -0.874 175.918 177.300 -0.845 0.000 1.791 89 P CA 0.170 62.581 63.100 -1.148 0.000 1.020 89 P CB -0.351 30.191 31.700 -1.929 0.000 1.977 90 L N 3.356 124.447 121.223 -0.220 0.000 2.257 90 L HA 0.296 4.638 4.340 0.003 0.000 0.290 90 L C 0.569 177.480 176.870 0.069 0.000 1.044 90 L CA -0.123 54.738 54.840 0.036 0.000 0.810 90 L CB 0.864 43.091 42.059 0.280 0.000 1.193 90 L HN 0.098 nan 8.230 nan 0.000 0.425 91 T N 2.968 117.524 114.554 0.003 0.000 2.916 91 T HA 0.319 4.671 4.350 0.003 0.000 0.303 91 T C 0.485 174.966 174.700 -0.365 0.000 1.025 91 T CA -0.385 61.672 62.100 -0.073 0.000 1.142 91 T CB 0.089 68.902 68.868 -0.091 0.000 0.947 91 T HN 0.465 nan 8.240 nan 0.000 0.544 92 I N 4.381 124.578 120.570 -0.623 0.000 2.347 92 I HA 0.256 4.428 4.170 0.003 0.000 0.294 92 I C 1.066 176.873 176.117 -0.516 0.000 1.090 92 I CA -0.237 60.415 61.300 -1.079 0.000 1.314 92 I CB -0.100 37.402 38.000 -0.829 0.000 1.423 92 I HN 0.911 nan 8.210 nan 0.000 0.503 93 T N 2.420 116.769 114.554 -0.341 0.000 2.906 93 T HA 0.338 4.690 4.350 0.003 0.000 0.295 93 T C 0.534 175.245 174.700 0.018 0.000 1.075 93 T CA -0.879 61.162 62.100 -0.098 0.000 1.005 93 T CB 2.093 70.953 68.868 -0.014 0.000 1.136 93 T HN 0.337 nan 8.240 nan 0.000 0.498 94 L N 2.633 123.871 121.223 0.024 0.000 1.989 94 L HA -0.056 4.285 4.340 0.003 0.000 0.211 94 L C 2.759 179.697 176.870 0.114 0.000 1.071 94 L CA 2.647 57.521 54.840 0.057 0.000 0.749 94 L CB -0.957 41.121 42.059 0.033 0.000 0.890 94 L HN 0.797 nan 8.230 nan 0.000 0.431 95 V N -2.218 117.783 119.914 0.144 0.000 2.392 95 V HA -0.281 3.841 4.120 0.003 0.000 0.249 95 V C 2.554 178.847 176.094 0.332 0.000 1.059 95 V CA 2.103 64.549 62.300 0.242 0.000 1.051 95 V CB -1.114 30.862 31.823 0.255 0.000 0.658 95 V HN 0.496 nan 8.190 nan 0.000 0.455 96 R N 0.413 121.080 120.500 0.278 0.000 2.093 96 R HA -0.055 4.287 4.340 0.003 0.000 0.224 96 R C 2.408 178.755 176.300 0.078 0.000 1.101 96 R CA 1.454 57.636 56.100 0.137 0.000 0.979 96 R CB -0.333 30.152 30.300 0.309 0.000 0.877 96 R HN 0.643 nan 8.270 nan 0.000 0.441 97 E N 1.085 121.423 120.200 0.230 0.000 2.409 97 E HA -0.147 4.205 4.350 0.003 0.000 0.198 97 E C 1.375 178.005 176.600 0.049 0.000 1.024 97 E CA 0.811 57.318 56.400 0.178 0.000 0.861 97 E CB 0.172 30.007 29.700 0.225 0.000 0.788 97 E HN 0.195 nan 8.360 nan 0.000 0.521 98 E N -0.418 119.814 120.200 0.053 0.000 2.150 98 E HA -0.126 4.226 4.350 0.003 0.000 0.193 98 E C 1.967 178.553 176.600 -0.023 0.000 0.985 98 E CA 1.604 58.029 56.400 0.041 0.000 0.814 98 E CB 0.195 29.958 29.700 0.104 0.000 0.752 98 E HN 0.442 nan 8.360 nan 0.000 0.466 99 V N -1.754 118.084 119.914 -0.126 0.000 3.645 99 V HA 0.298 4.420 4.120 0.003 0.000 0.275 99 V C 1.038 176.946 176.094 -0.310 0.000 1.356 99 V CA -0.232 61.927 62.300 -0.236 0.000 1.051 99 V CB -0.305 31.269 31.823 -0.415 0.000 0.828 99 V HN 0.107 nan 8.190 nan 0.000 0.441 100 I N -2.991 117.385 120.570 -0.323 0.000 3.095 100 I HA 0.738 4.910 4.170 0.003 0.000 0.310 100 I C -1.629 174.298 176.117 -0.317 0.000 1.196 100 I CA -0.826 60.252 61.300 -0.370 0.000 0.985 100 I CB 2.237 39.913 38.000 -0.541 0.000 1.250 100 I HN -0.201 nan 8.210 nan 0.000 0.446 101 D N 2.004 122.223 120.400 -0.302 0.000 2.181 101 D HA 0.557 5.199 4.640 0.003 0.000 0.248 101 D C -1.304 174.836 176.300 -0.267 0.000 1.020 101 D CA 0.238 54.130 54.000 -0.180 0.000 0.891 101 D CB 1.963 42.704 40.800 -0.100 0.000 1.187 101 D HN 0.281 nan 8.370 nan 0.000 0.443 102 F N 0.498 120.431 119.950 -0.028 0.000 2.508 102 F HA 0.243 4.772 4.527 0.003 0.000 0.325 102 F C 1.100 176.908 175.800 0.013 0.000 1.090 102 F CA -0.761 57.236 58.000 -0.004 0.000 0.945 102 F CB 1.535 40.531 39.000 -0.008 0.000 1.156 102 F HN 0.147 nan 8.300 nan 0.000 0.463 103 S N 2.314 118.173 115.700 0.264 0.000 2.634 103 S HA 0.406 4.878 4.470 0.003 0.000 0.261 103 S C -0.095 174.602 174.600 0.162 0.000 1.271 103 S CA -1.025 57.280 58.200 0.176 0.000 0.985 103 S CB 0.568 63.874 63.200 0.178 0.000 0.968 103 S HN 0.375 nan 8.310 nan 0.000 0.568 104 K N 2.031 122.498 120.400 0.111 0.000 2.380 104 K HA 0.244 4.566 4.320 0.003 0.000 0.267 104 K C -2.327 174.323 176.600 0.082 0.000 0.990 104 K CA -1.819 54.509 56.287 0.068 0.000 0.946 104 K CB -0.436 32.094 32.500 0.051 0.000 0.937 104 K HN 0.543 nan 8.250 nan 0.000 0.491 105 P HA -0.032 nan 4.420 nan 0.000 0.267 105 P C 0.169 177.478 177.300 0.015 0.000 1.205 105 P CA 0.102 63.159 63.100 -0.072 0.000 0.765 105 P CB 0.087 31.684 31.700 -0.171 0.000 0.828 106 F N 1.543 121.543 119.950 0.083 0.000 2.776 106 F HA 0.477 5.006 4.527 0.003 0.000 0.300 106 F C 0.581 176.452 175.800 0.119 0.000 1.116 106 F CA -0.397 57.673 58.000 0.117 0.000 1.375 106 F CB 0.117 39.224 39.000 0.179 0.000 1.109 106 F HN 0.120 nan 8.300 nan 0.000 0.585 107 M N 0.395 119.821 119.600 -0.289 0.000 2.365 107 M HA 0.451 4.933 4.480 0.003 0.000 0.288 107 M C -1.426 174.625 176.300 -0.415 0.000 1.152 107 M CA -0.306 54.841 55.300 -0.256 0.000 0.948 107 M CB 2.092 34.579 32.600 -0.188 0.000 1.729 107 M HN -0.096 nan 8.290 nan 0.000 0.487 108 S N 4.217 119.723 115.700 -0.324 0.000 2.608 108 S HA 0.950 5.422 4.470 0.003 0.000 0.291 108 S C -0.993 173.372 174.600 -0.391 0.000 1.146 108 S CA -0.772 57.228 58.200 -0.333 0.000 1.043 108 S CB 1.384 64.456 63.200 -0.214 0.000 1.037 108 S HN 0.642 nan 8.310 nan 0.000 0.520 109 L N -1.334 119.658 121.223 -0.385 0.000 2.999 109 L HA 1.023 5.365 4.340 0.003 0.000 0.274 109 L C -0.566 176.129 176.870 -0.291 0.000 1.044 109 L CA -0.976 53.654 54.840 -0.350 0.000 0.943 109 L CB 1.246 43.013 42.059 -0.487 0.000 1.522 109 L HN 0.795 nan 8.230 nan 0.000 0.400 110 G N -0.077 108.574 108.800 -0.248 0.000 2.576 110 G HA2 0.577 4.539 3.960 0.003 0.000 0.290 110 G HA3 0.577 4.539 3.960 0.003 0.000 0.290 110 G C -1.463 173.283 174.900 -0.256 0.000 1.442 110 G CA -0.985 43.956 45.100 -0.264 0.000 0.792 110 G HN 0.739 nan 8.290 nan 0.000 0.491 111 I N 1.771 122.131 120.570 -0.351 0.000 2.683 111 I HA 0.300 4.472 4.170 0.003 0.000 0.286 111 I C 0.914 176.895 176.117 -0.226 0.000 1.175 111 I CA 0.454 61.557 61.300 -0.327 0.000 1.429 111 I CB 0.862 38.537 38.000 -0.542 0.000 1.371 111 I HN 0.586 nan 8.210 nan 0.000 0.569 112 S N 6.456 122.070 115.700 -0.143 0.000 2.661 112 S HA 0.712 5.184 4.470 0.003 0.000 0.285 112 S C -0.738 173.825 174.600 -0.063 0.000 1.138 112 S CA -0.986 57.163 58.200 -0.085 0.000 0.855 112 S CB 1.837 65.006 63.200 -0.052 0.000 1.136 112 S HN 0.400 nan 8.310 nan 0.000 0.484 113 I N 1.618 122.167 120.570 -0.034 0.000 2.336 113 I HA 0.396 4.568 4.170 0.003 0.000 0.292 113 I C -0.226 175.894 176.117 0.004 0.000 0.991 113 I CA -0.472 60.810 61.300 -0.030 0.000 1.227 113 I CB 1.643 39.619 38.000 -0.040 0.000 1.366 113 I HN 0.641 nan 8.210 nan 0.000 0.466 114 M N 8.625 128.245 119.600 0.033 0.000 2.205 114 M HA 0.627 5.109 4.480 0.003 0.000 0.344 114 M C -1.109 175.235 176.300 0.075 0.000 1.085 114 M CA -0.498 54.852 55.300 0.084 0.000 1.001 114 M CB 1.261 33.961 32.600 0.167 0.000 1.626 114 M HN 0.610 nan 8.290 nan 0.000 0.442 115 I N 0.979 121.586 120.570 0.060 0.000 3.002 115 I HA 0.655 4.827 4.170 0.003 0.000 0.310 115 I C -1.115 175.039 176.117 0.062 0.000 1.087 115 I CA -1.223 60.107 61.300 0.050 0.000 1.017 115 I CB 1.876 39.890 38.000 0.023 0.000 1.226 115 I HN 0.623 nan 8.210 nan 0.000 0.443 116 K N 2.865 123.302 120.400 0.062 0.000 2.276 116 K HA 0.263 4.584 4.320 0.003 0.000 0.283 116 K C -0.472 176.153 176.600 0.041 0.000 1.044 116 K CA -0.137 56.184 56.287 0.057 0.000 0.944 116 K CB 0.742 33.279 32.500 0.062 0.000 1.012 116 K HN 0.555 nan 8.250 nan 0.000 0.472 117 K N 2.580 123.002 120.400 0.036 0.000 2.530 117 K HA -0.006 4.316 4.320 0.003 0.000 0.280 117 K C 0.747 177.362 176.600 0.025 0.000 1.004 117 K CA 1.424 57.728 56.287 0.029 0.000 1.071 117 K CB 0.120 32.636 32.500 0.026 0.000 0.876 117 K HN 0.947 nan 8.250 nan 0.000 0.487 118 G N 2.190 111.003 108.800 0.020 0.000 2.238 118 G HA2 -0.233 3.728 3.960 0.003 0.000 0.217 118 G HA3 -0.233 3.728 3.960 0.003 0.000 0.217 118 G C 0.183 175.092 174.900 0.015 0.000 0.996 118 G CA -0.124 44.986 45.100 0.017 0.000 0.632 118 G HN 0.578 nan 8.290 nan 0.000 0.503 119 T N 4.298 118.863 114.554 0.017 0.000 2.817 119 T HA 0.432 4.784 4.350 0.003 0.000 0.295 119 T C -1.464 173.238 174.700 0.003 0.000 0.958 119 T CA 0.284 62.392 62.100 0.013 0.000 1.157 119 T CB 1.519 70.397 68.868 0.016 0.000 0.898 119 T HN 0.238 nan 8.240 nan 0.000 0.536 120 P HA 0.225 nan 4.420 nan 0.000 0.232 120 P C -0.838 176.451 177.300 -0.018 0.000 1.738 120 P CA -0.012 63.083 63.100 -0.007 0.000 0.948 120 P CB -0.277 31.420 31.700 -0.005 0.000 1.943 121 I N 0.685 121.242 120.570 -0.021 0.000 2.569 121 I HA 0.280 4.451 4.170 0.003 0.000 0.290 121 I C 1.004 177.104 176.117 -0.028 0.000 1.088 121 I CA -0.718 60.559 61.300 -0.038 0.000 1.047 121 I CB 1.745 39.710 38.000 -0.058 0.000 1.237 121 I HN 0.056 nan 8.210 nan 0.000 0.421 122 E N 3.450 123.633 120.200 -0.029 0.000 2.572 122 E HA 0.410 4.762 4.350 0.003 0.000 0.220 122 E C 0.404 176.995 176.600 -0.015 0.000 0.945 122 E CA 0.624 57.014 56.400 -0.017 0.000 1.070 122 E CB 0.800 30.494 29.700 -0.011 0.000 1.090 122 E HN 0.742 nan 8.360 nan 0.000 0.506 123 S N -3.152 112.533 115.700 -0.026 0.000 2.661 123 S HA 0.684 5.155 4.470 0.003 0.000 0.268 123 S C 1.333 175.916 174.600 -0.028 0.000 1.162 123 S CA 0.111 58.305 58.200 -0.010 0.000 0.817 123 S CB 0.950 64.154 63.200 0.006 0.000 1.141 123 S HN 0.888 nan 8.310 nan 0.000 0.477 124 A N 0.532 123.372 122.820 0.034 0.000 1.930 124 A HA 0.026 4.348 4.320 0.003 0.000 0.217 124 A C 1.914 179.506 177.584 0.013 0.000 1.175 124 A CA 1.822 53.895 52.037 0.060 0.000 0.627 124 A CB -1.181 18.015 19.000 0.328 0.000 0.815 124 A HN 0.941 nan 8.150 nan 0.000 0.443 125 E N -0.239 119.976 120.200 0.026 0.000 2.110 125 E HA -0.229 4.122 4.350 0.003 0.000 0.193 125 E C 1.205 177.777 176.600 -0.047 0.000 0.988 125 E CA 1.279 57.673 56.400 -0.011 0.000 0.804 125 E CB -0.076 29.615 29.700 -0.015 0.000 0.745 125 E HN 0.525 nan 8.360 nan 0.000 0.458 126 D N 0.373 120.737 120.400 -0.060 0.000 2.097 126 D HA -0.156 4.486 4.640 0.003 0.000 0.195 126 D C 2.057 178.279 176.300 -0.129 0.000 0.989 126 D CA 0.841 54.795 54.000 -0.076 0.000 0.827 126 D CB -0.227 40.533 40.800 -0.067 0.000 0.966 126 D HN 0.234 nan 8.370 nan 0.000 0.456 127 L N 0.886 121.974 121.223 -0.226 0.000 2.042 127 L HA -0.187 4.155 4.340 0.003 0.000 0.210 127 L C 2.506 179.167 176.870 -0.349 0.000 1.076 127 L CA 1.499 56.074 54.840 -0.441 0.000 0.749 127 L CB -0.631 40.879 42.059 -0.914 0.000 0.893 127 L HN 0.094 nan 8.230 nan 0.000 0.432 128 S N -0.047 115.524 115.700 -0.214 0.000 2.447 128 S HA -0.163 4.309 4.470 0.003 0.000 0.233 128 S C 2.012 176.598 174.600 -0.023 0.000 1.006 128 S CA 1.238 59.413 58.200 -0.043 0.000 0.957 128 S CB -0.367 62.852 63.200 0.033 0.000 0.773 128 S HN 0.408 nan 8.310 nan 0.000 0.507 129 K N 0.090 120.461 120.400 -0.048 0.000 2.444 129 K HA 0.317 4.639 4.320 0.003 0.000 0.193 129 K C 0.721 177.300 176.600 -0.036 0.000 1.024 129 K CA 0.630 56.898 56.287 -0.031 0.000 1.077 129 K CB -0.454 32.029 32.500 -0.029 0.000 0.833 129 K HN 0.909 nan 8.250 nan 0.000 0.517 130 Q N -3.130 116.637 119.800 -0.056 0.000 2.615 130 Q HA 0.566 4.908 4.340 0.003 0.000 0.298 130 Q C 0.413 176.353 176.000 -0.099 0.000 1.023 130 Q CA -0.087 55.683 55.803 -0.055 0.000 0.768 130 Q CB 1.274 29.986 28.738 -0.043 0.000 1.500 130 Q HN 0.063 nan 8.270 nan 0.000 0.441 131 T N -6.136 108.370 114.554 -0.081 0.000 2.993 131 T HA 0.271 4.623 4.350 0.003 0.000 0.260 131 T C 1.517 176.202 174.700 -0.024 0.000 0.939 131 T CA 0.579 62.611 62.100 -0.115 0.000 0.886 131 T CB -0.284 68.566 68.868 -0.030 0.000 1.209 131 T HN 0.631 nan 8.240 nan 0.000 0.518 132 E N 2.104 122.301 120.200 -0.005 0.000 2.070 132 E HA 0.057 4.408 4.350 0.003 0.000 0.197 132 E C 0.961 177.584 176.600 0.037 0.000 1.004 132 E CA 1.277 57.688 56.400 0.018 0.000 0.805 132 E CB -0.876 28.830 29.700 0.011 0.000 0.744 132 E HN 0.822 nan 8.360 nan 0.000 0.451 133 I N 1.045 121.636 120.570 0.035 0.000 2.291 133 I HA 0.498 4.670 4.170 0.003 0.000 0.290 133 I C 0.540 176.723 176.117 0.111 0.000 1.050 133 I CA -0.766 60.574 61.300 0.065 0.000 1.245 133 I CB 1.325 39.347 38.000 0.037 0.000 1.405 133 I HN 0.380 nan 8.210 nan 0.000 0.478 134 A N 7.084 129.991 122.820 0.146 0.000 2.406 134 A HA 0.538 4.860 4.320 0.003 0.000 0.243 134 A C -0.748 176.902 177.584 0.111 0.000 1.082 134 A CA 0.223 52.366 52.037 0.177 0.000 0.786 134 A CB 0.219 19.381 19.000 0.269 0.000 1.029 134 A HN 0.716 nan 8.150 nan 0.000 0.495 135 Y N -2.064 118.243 120.300 0.012 0.000 2.552 135 Y HA 0.731 5.283 4.550 0.003 0.000 0.337 135 Y C -0.028 175.818 175.900 -0.089 0.000 1.094 135 Y CA -0.494 57.441 58.100 -0.275 0.000 1.028 135 Y CB 0.704 39.024 38.460 -0.234 0.000 1.321 135 Y HN 1.146 nan 8.280 nan 0.000 0.456 136 G N 0.269 109.062 108.800 -0.012 0.000 2.706 136 G HA2 0.652 4.614 3.960 0.003 0.000 0.307 136 G HA3 0.652 4.614 3.960 0.003 0.000 0.307 136 G C -1.223 173.841 174.900 0.273 0.000 1.307 136 G CA -0.365 44.754 45.100 0.032 0.000 0.790 136 G HN 1.223 nan 8.290 nan 0.000 0.503 137 T N -2.636 112.168 114.554 0.417 0.000 2.716 137 T HA 0.672 5.024 4.350 0.003 0.000 0.286 137 T C -0.588 174.510 174.700 0.662 0.000 1.052 137 T CA -0.651 61.749 62.100 0.500 0.000 1.024 137 T CB 1.391 70.531 68.868 0.453 0.000 1.349 137 T HN 0.816 nan 8.240 nan 0.000 0.525 138 L N 2.348 123.887 121.223 0.525 0.000 2.483 138 L HA 0.224 4.566 4.340 0.003 0.000 0.276 138 L C 1.283 178.366 176.870 0.354 0.000 1.213 138 L CA 0.291 55.386 54.840 0.425 0.000 0.843 138 L CB 0.263 42.509 42.059 0.311 0.000 1.107 138 L HN 0.881 nan 8.230 nan 0.000 0.487 139 D N 0.935 121.494 120.400 0.265 0.000 2.392 139 D HA 0.075 4.717 4.640 0.003 0.000 0.228 139 D C 0.278 176.580 176.300 0.004 0.000 1.003 139 D CA 1.187 55.245 54.000 0.096 0.000 0.917 139 D CB -0.175 40.681 40.800 0.094 0.000 0.890 139 D HN 0.575 nan 8.370 nan 0.000 0.532 140 S N -1.512 114.231 115.700 0.072 0.000 2.550 140 S HA 0.721 5.193 4.470 0.003 0.000 0.270 140 S C 0.202 174.848 174.600 0.076 0.000 1.145 140 S CA -0.324 57.903 58.200 0.046 0.000 0.852 140 S CB 1.725 nan 63.200 nan 0.000 1.119 140 S HN 0.780 nan 8.310 nan 0.000 0.465 141 G N 0.228 109.060 108.800 0.053 0.000 2.343 141 G HA2 0.327 4.289 3.960 0.003 0.000 0.562 141 G HA3 0.327 4.289 3.960 0.003 0.000 0.562 141 G C 0.816 175.743 174.900 0.045 0.000 1.269 141 G CA 0.481 45.615 45.100 0.057 0.000 1.011 141 G HN 1.336 nan 8.290 nan 0.000 0.498 142 S N -0.932 114.786 115.700 0.030 0.000 2.359 142 S HA -0.118 4.354 4.470 0.003 0.000 0.224 142 S C 2.636 177.254 174.600 0.029 0.000 1.035 142 S CA 2.758 60.963 58.200 0.009 0.000 1.018 142 S CB -0.486 62.694 63.200 -0.032 0.000 0.876 142 S HN 0.865 nan 8.310 nan 0.000 0.448 143 T N 1.308 115.891 114.554 0.048 0.000 2.821 143 T HA -0.068 4.284 4.350 0.003 0.000 0.267 143 T C 1.823 176.707 174.700 0.305 0.000 1.046 143 T CA 1.279 63.444 62.100 0.109 0.000 1.139 143 T CB -0.148 68.778 68.868 0.097 0.000 0.871 143 T HN 0.395 nan 8.240 nan 0.000 0.454 144 K N 1.227 121.785 120.400 0.262 0.000 2.025 144 K HA -0.114 4.208 4.320 0.003 0.000 0.207 144 K C 2.730 179.370 176.600 0.066 0.000 1.049 144 K CA 1.640 58.102 56.287 0.292 0.000 0.933 144 K CB -0.194 32.419 32.500 0.188 0.000 0.714 144 K HN 0.408 nan 8.250 nan 0.000 0.438 145 E N 0.743 120.938 120.200 -0.008 0.000 2.110 145 E HA -0.217 4.135 4.350 0.003 0.000 0.193 145 E C 1.620 178.129 176.600 -0.151 0.000 0.988 145 E CA 1.431 57.757 56.400 -0.123 0.000 0.804 145 E CB -1.049 28.609 29.700 -0.069 0.000 0.745 145 E HN 0.509 nan 8.360 nan 0.000 0.458 146 F N 0.174 119.989 119.950 -0.224 0.000 2.091 146 F HA -0.093 4.435 4.527 0.003 0.000 0.299 146 F C 2.115 177.663 175.800 -0.420 0.000 1.103 146 F CA 2.157 59.944 58.000 -0.355 0.000 1.228 146 F CB -0.313 38.386 39.000 -0.502 0.000 0.984 146 F HN 0.205 nan 8.300 nan 0.000 0.477 147 F N 0.201 120.106 119.950 -0.075 0.000 2.146 147 F HA -0.073 4.456 4.527 0.003 0.000 0.298 147 F C 2.729 178.213 175.800 -0.527 0.000 1.096 147 F CA 1.533 59.466 58.000 -0.112 0.000 1.275 147 F CB -0.700 38.489 39.000 0.315 0.000 1.008 147 F HN -0.151 nan 8.300 nan 0.000 0.480 148 R N 1.052 121.004 120.500 -0.913 0.000 2.096 148 R HA -0.173 4.169 4.340 0.003 0.000 0.235 148 R C 2.458 178.359 176.300 -0.665 0.000 1.127 148 R CA 1.708 56.909 56.100 -1.498 0.000 0.968 148 R CB -0.247 29.285 30.300 -1.279 0.000 0.861 148 R HN 0.259 nan 8.270 nan 0.000 0.440 149 R N 0.412 120.638 120.500 -0.456 0.000 2.276 149 R HA 0.090 4.432 4.340 0.003 0.000 0.196 149 R C 1.041 177.175 176.300 -0.276 0.000 0.961 149 R CA 0.722 56.641 56.100 -0.301 0.000 1.024 149 R CB -0.588 29.563 30.300 -0.249 0.000 0.940 149 R HN 0.236 nan 8.270 nan 0.000 0.480 150 S N 0.091 115.583 115.700 -0.347 0.000 2.549 150 S HA 0.412 4.884 4.470 0.003 0.000 0.283 150 S C 1.323 175.864 174.600 -0.098 0.000 1.320 150 S CA 0.511 58.542 58.200 -0.282 0.000 1.058 150 S CB 1.143 64.139 63.200 -0.339 0.000 0.882 150 S HN 0.678 nan 8.310 nan 0.000 0.498 151 K N 4.239 124.592 120.400 -0.078 0.000 2.358 151 K HA 0.323 4.645 4.320 0.003 0.000 0.197 151 K C 0.489 177.072 176.600 -0.030 0.000 1.025 151 K CA 0.070 56.335 56.287 -0.036 0.000 1.104 151 K CB -0.100 32.376 32.500 -0.040 0.000 0.855 151 K HN 0.707 nan 8.250 nan 0.000 0.531 152 I N 1.890 122.438 120.570 -0.037 0.000 2.471 152 I HA 0.210 4.381 4.170 0.003 0.000 0.286 152 I C 1.947 177.995 176.117 -0.114 0.000 1.079 152 I CA -0.539 60.694 61.300 -0.112 0.000 1.398 152 I CB 0.337 38.200 38.000 -0.227 0.000 1.403 152 I HN 0.294 nan 8.210 nan 0.000 0.530 153 A N 6.893 129.647 122.820 -0.109 0.000 1.903 153 A HA -0.164 4.158 4.320 0.003 0.000 0.219 153 A C 2.223 179.777 177.584 -0.051 0.000 1.191 153 A CA 2.084 54.087 52.037 -0.056 0.000 0.638 153 A CB -0.649 18.320 19.000 -0.051 0.000 0.823 153 A HN 0.592 nan 8.150 nan 0.000 0.451 154 V N -0.963 118.841 119.914 -0.182 0.000 2.295 154 V HA -0.244 3.878 4.120 0.003 0.000 0.246 154 V C 2.359 178.534 176.094 0.135 0.000 1.049 154 V CA 2.171 64.401 62.300 -0.116 0.000 1.024 154 V CB -1.015 30.643 31.823 -0.275 0.000 0.648 154 V HN 0.568 nan 8.190 nan 0.000 0.447 155 F N 0.576 120.661 119.950 0.225 0.000 2.234 155 F HA -0.063 4.465 4.527 0.002 0.000 0.299 155 F C 2.187 178.222 175.800 0.392 0.000 1.087 155 F CA 1.211 59.444 58.000 0.389 0.000 1.340 155 F CB -1.078 38.045 39.000 0.206 0.000 1.031 155 F HN 0.302 nan 8.300 nan 0.000 0.500 156 D N 0.206 120.828 120.400 0.371 0.000 2.149 156 D HA -0.149 4.493 4.640 0.003 0.000 0.201 156 D C 2.242 178.745 176.300 0.339 0.000 0.972 156 D CA 1.055 55.254 54.000 0.332 0.000 0.835 156 D CB -0.030 40.881 40.800 0.186 0.000 0.966 156 D HN 0.131 nan 8.370 nan 0.000 0.476 157 K N -0.425 120.132 120.400 0.262 0.000 2.057 157 K HA -0.126 4.196 4.320 0.003 0.000 0.207 157 K C 2.127 178.908 176.600 0.301 0.000 1.049 157 K CA 1.042 57.461 56.287 0.222 0.000 0.931 157 K CB -0.067 32.523 32.500 0.150 0.000 0.714 157 K HN 0.204 nan 8.250 nan 0.000 0.440 158 M N -0.369 119.466 119.600 0.392 0.000 2.159 158 M HA -0.204 4.278 4.480 0.003 0.000 0.263 158 M C 2.050 178.614 176.300 0.439 0.000 1.063 158 M CA 1.550 57.132 55.300 0.471 0.000 1.110 158 M CB -0.407 32.462 32.600 0.448 0.000 1.374 158 M HN 0.423 nan 8.290 nan 0.000 0.411 159 W N 1.031 122.511 121.300 0.300 0.000 2.379 159 W HA -0.187 4.475 4.660 0.003 0.000 0.307 159 W C 1.743 178.367 176.519 0.174 0.000 1.200 159 W CA 1.735 59.230 57.345 0.250 0.000 1.297 159 W CB -0.372 29.258 29.460 0.282 0.000 1.140 159 W HN 0.138 nan 8.180 nan 0.000 0.507 160 T N 0.523 115.110 114.554 0.055 0.000 2.737 160 T HA -0.327 4.024 4.350 0.003 0.000 0.269 160 T C 1.301 175.909 174.700 -0.153 0.000 1.040 160 T CA 2.120 64.162 62.100 -0.097 0.000 1.142 160 T CB -0.869 68.037 68.868 0.064 0.000 0.861 160 T HN 0.399 nan 8.240 nan 0.000 0.456 161 Y N 1.606 121.827 120.300 -0.131 0.000 2.133 161 Y HA -0.059 4.494 4.550 0.005 0.000 0.287 161 Y C 2.294 178.003 175.900 -0.318 0.000 1.134 161 Y CA 1.282 59.272 58.100 -0.183 0.000 1.133 161 Y CB -0.483 37.898 38.460 -0.131 0.000 0.987 161 Y HN 0.095 nan 8.280 nan 0.000 0.502 162 M N 0.415 119.610 119.600 -0.675 0.000 2.149 162 M HA -0.215 4.267 4.480 0.003 0.000 0.261 162 M C 2.584 178.500 176.300 -0.640 0.000 1.064 162 M CA 2.168 56.974 55.300 -0.822 0.000 1.102 162 M CB -0.694 31.663 32.600 -0.405 0.000 1.369 162 M HN 0.393 nan 8.290 nan 0.000 0.408 163 R N 0.328 120.415 120.500 -0.689 0.000 2.091 163 R HA -0.089 4.253 4.340 0.003 0.000 0.238 163 R C 1.872 177.980 176.300 -0.320 0.000 1.136 163 R CA 2.362 58.104 56.100 -0.597 0.000 0.959 163 R CB -1.668 28.085 30.300 -0.911 0.000 0.856 163 R HN 0.462 nan 8.270 nan 0.000 0.437 164 S N -0.589 114.890 115.700 -0.369 0.000 2.539 164 S HA 0.527 4.999 4.470 0.003 0.000 0.221 164 S C 0.673 175.089 174.600 -0.306 0.000 0.987 164 S CA -0.001 58.041 58.200 -0.263 0.000 0.929 164 S CB 0.509 63.594 63.200 -0.192 0.000 0.832 164 S HN 0.912 nan 8.310 nan 0.000 0.492 165 A N 2.254 124.765 122.820 -0.515 0.000 2.498 165 A HA 0.392 4.713 4.320 0.003 0.000 0.239 165 A C 0.236 177.647 177.584 -0.288 0.000 1.068 165 A CA 0.319 52.038 52.037 -0.531 0.000 0.766 165 A CB 0.254 18.675 19.000 -0.965 0.000 1.003 165 A HN 0.190 nan 8.150 nan 0.000 0.497 166 E N 1.786 121.879 120.200 -0.178 0.000 2.275 166 E HA 0.460 4.812 4.350 0.003 0.000 0.270 166 E C -2.450 174.108 176.600 -0.070 0.000 0.882 166 E CA -1.388 54.947 56.400 -0.107 0.000 0.758 166 E CB 1.154 30.808 29.700 -0.075 0.000 1.195 166 E HN 0.588 nan 8.360 nan 0.000 0.419 167 P HA 0.071 nan 4.420 nan 0.000 0.270 167 P C -0.244 176.997 177.300 -0.099 0.000 1.223 167 P CA -0.290 62.771 63.100 -0.066 0.000 0.785 167 P CB 0.521 32.188 31.700 -0.056 0.000 0.923 168 S N 0.374 116.025 115.700 -0.083 0.000 2.593 168 S HA 0.000 4.472 4.470 0.003 0.000 0.300 168 S C 1.066 175.573 174.600 -0.155 0.000 1.267 168 S CA -0.217 57.927 58.200 -0.093 0.000 1.065 168 S CB -0.097 63.118 63.200 0.025 0.000 0.807 168 S HN 0.330 nan 8.310 nan 0.000 0.499 169 V N 3.623 123.338 119.914 -0.331 0.000 3.649 169 V HA 0.410 4.532 4.120 0.003 0.000 0.275 169 V C 0.231 176.180 176.094 -0.242 0.000 1.281 169 V CA -0.110 62.034 62.300 -0.260 0.000 1.143 169 V CB -1.269 30.345 31.823 -0.348 0.000 0.892 169 V HN 0.655 nan 8.190 nan 0.000 0.441 170 F N 1.554 121.553 119.950 0.082 0.000 2.375 170 F HA 0.672 5.202 4.527 0.005 0.000 0.333 170 F C 0.315 176.163 175.800 0.079 0.000 1.104 170 F CA -0.768 57.309 58.000 0.128 0.000 1.149 170 F CB 1.638 40.700 39.000 0.103 0.000 1.190 170 F HN 0.029 nan 8.300 nan 0.000 0.533 171 V N -0.411 119.683 119.914 0.299 0.000 2.919 171 V HA 0.773 4.895 4.120 0.003 0.000 0.316 171 V C 0.520 176.707 176.094 0.155 0.000 1.077 171 V CA -0.806 61.575 62.300 0.134 0.000 0.977 171 V CB 1.135 32.964 31.823 0.010 0.000 1.039 171 V HN 0.859 nan 8.190 nan 0.000 0.441 172 R N 1.197 121.751 120.500 0.090 0.000 2.119 172 R HA 0.302 4.644 4.340 0.003 0.000 0.222 172 R C 1.177 177.537 176.300 0.101 0.000 1.088 172 R CA 1.650 57.803 56.100 0.088 0.000 0.984 172 R CB -1.058 29.274 30.300 0.054 0.000 0.884 172 R HN 1.294 nan 8.270 nan 0.000 0.447 173 T N -5.950 108.658 114.554 0.090 0.000 2.883 173 T HA 0.361 4.712 4.350 0.003 0.000 0.296 173 T C 0.837 175.610 174.700 0.122 0.000 1.117 173 T CA 0.178 62.344 62.100 0.110 0.000 1.006 173 T CB 1.740 70.655 68.868 0.078 0.000 1.191 173 T HN -0.002 nan 8.240 nan 0.000 0.508 174 T N 1.211 115.877 114.554 0.186 0.000 2.746 174 T HA -0.018 4.334 4.350 0.003 0.000 0.267 174 T C 2.373 177.145 174.700 0.120 0.000 1.039 174 T CA 1.715 63.970 62.100 0.258 0.000 1.142 174 T CB -0.846 68.198 68.868 0.294 0.000 0.866 174 T HN 0.854 nan 8.240 nan 0.000 0.444 175 A N 1.305 124.181 122.820 0.093 0.000 1.978 175 A HA -0.142 4.180 4.320 0.003 0.000 0.220 175 A C 2.172 179.746 177.584 -0.016 0.000 1.170 175 A CA 2.014 54.083 52.037 0.053 0.000 0.636 175 A CB -0.497 18.537 19.000 0.056 0.000 0.810 175 A HN 0.485 nan 8.150 nan 0.000 0.448 176 E N 0.058 120.229 120.200 -0.048 0.000 2.107 176 E HA 0.016 4.368 4.350 0.003 0.000 0.191 176 E C 1.960 178.421 176.600 -0.232 0.000 0.982 176 E CA 1.417 57.755 56.400 -0.104 0.000 0.809 176 E CB -0.821 28.834 29.700 -0.074 0.000 0.756 176 E HN 0.354 nan 8.360 nan 0.000 0.459 177 G N 0.169 108.707 108.800 -0.437 0.000 2.418 177 G HA2 -0.204 3.758 3.960 0.003 0.000 0.217 177 G HA3 -0.204 3.758 3.960 0.003 0.000 0.217 177 G C 1.695 176.285 174.900 -0.518 0.000 1.158 177 G CA 1.025 45.526 45.100 -0.999 0.000 0.771 177 G HN 0.250 nan 8.290 nan 0.000 0.545 178 V N 1.427 121.202 119.914 -0.232 0.000 2.307 178 V HA -0.079 4.043 4.120 0.003 0.000 0.245 178 V C 3.307 179.406 176.094 0.007 0.000 1.045 178 V CA 1.953 64.261 62.300 0.014 0.000 1.024 178 V CB -0.747 31.130 31.823 0.090 0.000 0.651 178 V HN 0.458 nan 8.190 nan 0.000 0.449 179 A N -0.184 122.616 122.820 -0.033 0.000 1.972 179 A HA -0.239 4.083 4.320 0.003 0.000 0.219 179 A C 2.393 179.953 177.584 -0.040 0.000 1.169 179 A CA 1.952 53.974 52.037 -0.026 0.000 0.635 179 A CB -0.541 18.437 19.000 -0.036 0.000 0.810 179 A HN 0.479 nan 8.150 nan 0.000 0.446 180 R N -0.496 119.949 120.500 -0.093 0.000 2.092 180 R HA -0.061 4.281 4.340 0.003 0.000 0.231 180 R C 1.895 178.216 176.300 0.036 0.000 1.119 180 R CA 1.510 57.525 56.100 -0.142 0.000 0.970 180 R CB -0.301 29.744 30.300 -0.426 0.000 0.864 180 R HN 0.315 nan 8.270 nan 0.000 0.440 181 V N 0.879 120.895 119.914 0.170 0.000 2.295 181 V HA -0.227 3.895 4.120 0.003 0.000 0.246 181 V C 2.321 178.488 176.094 0.122 0.000 1.049 181 V CA 1.917 64.358 62.300 0.235 0.000 1.024 181 V CB -0.468 31.485 31.823 0.216 0.000 0.648 181 V HN 0.367 nan 8.190 nan 0.000 0.447 182 R N 0.098 120.644 120.500 0.077 0.000 2.120 182 R HA -0.078 4.264 4.340 0.003 0.000 0.234 182 R C 1.641 177.962 176.300 0.035 0.000 1.123 182 R CA 0.864 56.994 56.100 0.049 0.000 0.975 182 R CB -0.094 30.227 30.300 0.034 0.000 0.866 182 R HN 0.338 nan 8.270 nan 0.000 0.446 183 K N -0.482 119.932 120.400 0.023 0.000 2.399 183 K HA 0.200 4.522 4.320 0.003 0.000 0.204 183 K C 0.525 177.132 176.600 0.012 0.000 1.023 183 K CA 0.218 56.510 56.287 0.009 0.000 1.127 183 K CB 1.329 33.822 32.500 -0.011 0.000 0.856 183 K HN -0.079 nan 8.250 nan 0.000 0.514 184 S N 0.733 116.456 115.700 0.039 0.000 2.568 184 S HA 0.107 4.579 4.470 0.003 0.000 0.232 184 S C -0.010 174.625 174.600 0.059 0.000 0.975 184 S CA -0.293 57.937 58.200 0.050 0.000 0.949 184 S CB 0.070 63.327 63.200 0.095 0.000 0.829 184 S HN 0.247 nan 8.310 nan 0.000 0.479 185 K N 0.788 121.216 120.400 0.048 0.000 3.035 185 K HA -0.228 4.094 4.320 0.003 0.000 0.262 185 K C 0.815 177.444 176.600 0.049 0.000 1.024 185 K CA 0.346 56.657 56.287 0.041 0.000 0.748 185 K CB -2.201 30.317 32.500 0.030 0.000 1.247 185 K HN 0.613 nan 8.250 nan 0.000 0.482 186 G N -0.167 108.671 108.800 0.064 0.000 2.159 186 G HA2 -0.307 3.655 3.960 0.003 0.000 0.256 186 G HA3 -0.307 3.655 3.960 0.003 0.000 0.256 186 G C 0.504 175.448 174.900 0.074 0.000 0.977 186 G CA 0.481 45.619 45.100 0.062 0.000 0.652 186 G HN 0.205 nan 8.290 nan 0.000 0.531 187 K N -0.743 119.716 120.400 0.099 0.000 2.410 187 K HA 0.349 4.671 4.320 0.003 0.000 0.200 187 K C -0.316 176.406 176.600 0.204 0.000 1.023 187 K CA -0.259 56.098 56.287 0.115 0.000 1.149 187 K CB 0.271 32.825 32.500 0.089 0.000 0.859 187 K HN 0.573 nan 8.250 nan 0.000 0.514 188 Y N -0.071 120.262 120.300 0.055 0.000 2.441 188 Y HA 0.481 5.032 4.550 0.002 0.000 0.334 188 Y C -1.584 174.380 175.900 0.107 0.000 1.061 188 Y CA -1.337 56.810 58.100 0.078 0.000 1.032 188 Y CB 1.591 40.080 38.460 0.049 0.000 1.266 188 Y HN -0.026 nan 8.280 nan 0.000 0.441 189 A N 4.968 127.499 122.820 -0.482 0.000 2.342 189 A HA 0.647 4.968 4.320 0.003 0.000 0.323 189 A C -2.406 174.916 177.584 -0.438 0.000 1.125 189 A CA -0.555 51.316 52.037 -0.277 0.000 0.785 189 A CB 0.818 19.733 19.000 -0.141 0.000 1.221 189 A HN 0.658 nan 8.150 nan 0.000 0.463 190 Y N 2.015 122.174 120.300 -0.236 0.000 2.352 190 Y HA 0.620 5.171 4.550 0.002 0.000 0.339 190 Y C -0.962 174.945 175.900 0.012 0.000 0.992 190 Y CA -1.307 56.750 58.100 -0.072 0.000 1.100 190 Y CB 1.366 39.909 38.460 0.138 0.000 1.192 190 Y HN 0.559 nan 8.280 nan 0.000 0.458 191 L N 8.026 129.061 121.223 -0.314 0.000 2.257 191 L HA 0.588 4.929 4.340 0.003 0.000 0.290 191 L C -0.540 175.984 176.870 -0.576 0.000 1.044 191 L CA -0.318 54.356 54.840 -0.277 0.000 0.810 191 L CB 0.601 42.649 42.059 -0.019 0.000 1.193 191 L HN 0.695 nan 8.230 nan 0.000 0.425 192 L N -0.554 120.434 121.223 -0.392 0.000 2.828 192 L HA 0.607 4.948 4.340 0.003 0.000 0.264 192 L C -0.904 175.887 176.870 -0.132 0.000 1.106 192 L CA -1.185 53.470 54.840 -0.309 0.000 0.955 192 L CB 1.449 43.312 42.059 -0.326 0.000 1.558 192 L HN 0.229 nan 8.230 nan 0.000 0.386 193 E N 1.159 121.324 120.200 -0.058 0.000 2.465 193 E HA 0.014 4.366 4.350 0.003 0.000 0.260 193 E C 0.991 177.599 176.600 0.013 0.000 0.980 193 E CA 0.705 57.088 56.400 -0.029 0.000 0.927 193 E CB 1.340 31.074 29.700 0.057 0.000 0.934 193 E HN 0.765 nan 8.360 nan 0.000 0.459 194 S N 2.073 117.753 115.700 -0.034 0.000 2.383 194 S HA -0.224 4.247 4.470 0.003 0.000 0.229 194 S C 1.885 176.544 174.600 0.098 0.000 1.030 194 S CA 1.807 60.010 58.200 0.004 0.000 1.002 194 S CB -0.665 62.500 63.200 -0.058 0.000 0.829 194 S HN 0.663 nan 8.310 nan 0.000 0.467 195 T N 0.047 114.672 114.554 0.118 0.000 2.708 195 T HA -0.096 4.256 4.350 0.003 0.000 0.266 195 T C 1.741 176.769 174.700 0.546 0.000 1.037 195 T CA 1.534 63.818 62.100 0.307 0.000 1.146 195 T CB -0.596 68.492 68.868 0.366 0.000 0.865 195 T HN 0.342 nan 8.240 nan 0.000 0.435 196 M N 2.330 122.170 119.600 0.401 0.000 2.132 196 M HA 0.087 4.568 4.480 0.003 0.000 0.263 196 M C 1.987 178.484 176.300 0.329 0.000 1.065 196 M CA 1.334 56.859 55.300 0.375 0.000 1.122 196 M CB -1.115 31.662 32.600 0.295 0.000 1.365 196 M HN 0.207 nan 8.290 nan 0.000 0.411 197 N N 0.838 119.686 118.700 0.247 0.000 2.069 197 N HA -0.220 4.522 4.740 0.003 0.000 0.191 197 N C 1.484 177.121 175.510 0.211 0.000 1.031 197 N CA 2.072 55.238 53.050 0.193 0.000 0.852 197 N CB -0.356 38.206 38.487 0.124 0.000 1.018 197 N HN 0.733 nan 8.380 nan 0.000 0.423 198 E N -1.576 118.788 120.200 0.273 0.000 2.274 198 E HA -0.204 4.148 4.350 0.003 0.000 0.194 198 E C 1.709 178.520 176.600 0.352 0.000 0.996 198 E CA 0.632 57.216 56.400 0.306 0.000 0.840 198 E CB -0.573 29.313 29.700 0.311 0.000 0.772 198 E HN 0.533 nan 8.360 nan 0.000 0.491 199 Y N 1.996 122.442 120.300 0.244 0.000 2.184 199 Y HA -0.081 4.472 4.550 0.004 0.000 0.290 199 Y C 2.090 177.933 175.900 -0.095 0.000 1.129 199 Y CA 1.036 59.043 58.100 -0.155 0.000 1.144 199 Y CB -0.033 38.181 38.460 -0.410 0.000 0.995 199 Y HN -0.069 nan 8.280 nan 0.000 0.513 200 I N 0.876 121.396 120.570 -0.083 0.000 2.361 200 I HA -0.245 3.927 4.170 0.003 0.000 0.251 200 I C 2.322 178.377 176.117 -0.103 0.000 1.133 200 I CA 1.503 62.726 61.300 -0.128 0.000 1.413 200 I CB -1.354 36.679 38.000 0.054 0.000 1.073 200 I HN 0.411 nan 8.210 nan 0.000 0.424 201 E N 0.618 120.806 120.200 -0.019 0.000 2.204 201 E HA -0.210 4.142 4.350 0.003 0.000 0.195 201 E C 1.304 177.891 176.600 -0.021 0.000 0.990 201 E CA 0.845 57.256 56.400 0.018 0.000 0.821 201 E CB 0.267 30.021 29.700 0.090 0.000 0.750 201 E HN 0.408 nan 8.360 nan 0.000 0.477 202 Q N 0.364 120.095 119.800 -0.115 0.000 2.246 202 Q HA 0.122 4.464 4.340 0.003 0.000 0.202 202 Q C -0.368 175.502 176.000 -0.216 0.000 0.883 202 Q CA 0.183 55.905 55.803 -0.135 0.000 0.952 202 Q CB 0.653 29.285 28.738 -0.176 0.000 1.078 202 Q HN 0.022 nan 8.270 nan 0.000 0.493 203 R N 0.489 120.848 120.500 -0.236 0.000 2.711 203 R HA 0.523 4.865 4.340 0.003 0.000 0.284 203 R C 0.226 176.464 176.300 -0.104 0.000 0.968 203 R CA -0.511 55.460 56.100 -0.215 0.000 0.924 203 R CB 0.271 30.390 30.300 -0.303 0.000 1.162 203 R HN -0.036 nan 8.270 nan 0.000 0.465 204 K N 2.789 123.146 120.400 -0.071 0.000 2.319 204 K HA 0.170 4.492 4.320 0.003 0.000 0.265 204 K C -1.465 175.118 176.600 -0.028 0.000 1.000 204 K CA -0.801 55.464 56.287 -0.036 0.000 0.943 204 K CB -0.672 nan 32.500 nan 0.000 0.950 204 K HN 0.522 nan 8.250 nan 0.000 0.485 205 P HA 0.107 nan 4.420 nan 0.000 0.256 205 P C -0.689 176.610 177.300 -0.003 0.000 1.335 205 P CA 0.042 63.139 63.100 -0.005 0.000 0.808 205 P CB -1.090 30.611 31.700 0.002 0.000 1.305 206 c N 1.197 119.792 118.600 -0.010 0.000 4.350 206 c HA -0.114 4.458 4.570 0.003 0.000 0.302 206 c C 1.107 175.203 174.090 0.011 0.000 1.390 206 c CA 0.955 57.282 56.329 -0.002 0.000 2.016 206 c CB -3.066 39.445 42.510 0.002 0.000 1.271 206 c HN 0.532 nan 8.230 nan 0.000 0.760 207 D N -0.499 119.909 120.400 0.014 0.000 2.431 207 D HA 0.158 4.800 4.640 0.003 0.000 0.213 207 D C 0.578 176.898 176.300 0.033 0.000 1.130 207 D CA 0.762 54.776 54.000 0.023 0.000 0.834 207 D CB 0.037 40.851 40.800 0.022 0.000 0.985 207 D HN 0.693 nan 8.370 nan 0.000 0.504 208 T N -2.723 111.853 114.554 0.036 0.000 2.942 208 T HA 0.707 5.059 4.350 0.003 0.000 0.289 208 T C -0.246 174.485 174.700 0.051 0.000 1.044 208 T CA -0.977 61.153 62.100 0.050 0.000 1.023 208 T CB 2.478 71.384 68.868 0.064 0.000 1.123 208 T HN 0.090 nan 8.240 nan 0.000 0.512 209 M N 1.173 120.808 119.600 0.058 0.000 2.413 209 M HA 0.461 4.943 4.480 0.003 0.000 0.287 209 M C -1.661 174.675 176.300 0.058 0.000 1.186 209 M CA -0.730 54.603 55.300 0.056 0.000 0.927 209 M CB 2.336 34.962 32.600 0.043 0.000 1.715 209 M HN 0.862 nan 8.290 nan 0.000 0.478 210 K N 3.785 124.223 120.400 0.064 0.000 2.227 210 K HA 0.641 4.962 4.320 0.003 0.000 0.280 210 K C -1.295 175.327 176.600 0.036 0.000 1.041 210 K CA -0.592 55.728 56.287 0.055 0.000 0.905 210 K CB 0.944 33.486 32.500 0.070 0.000 1.068 210 K HN 0.520 nan 8.250 nan 0.000 0.470 211 V N 0.813 120.739 119.914 0.020 0.000 2.823 211 V HA 0.911 5.033 4.120 0.003 0.000 0.312 211 V C 0.103 176.199 176.094 0.003 0.000 1.072 211 V CA 0.018 62.324 62.300 0.010 0.000 0.937 211 V CB 0.811 32.636 31.823 0.003 0.000 1.013 211 V HN 1.075 nan 8.190 nan 0.000 0.430 212 G N 1.860 110.662 108.800 0.003 0.000 2.829 212 G HA2 0.355 4.317 3.960 0.003 0.000 0.628 212 G HA3 0.355 4.317 3.960 0.003 0.000 0.628 212 G C 0.176 175.077 174.900 0.002 0.000 1.412 212 G CA -0.079 45.024 45.100 0.005 0.000 0.864 212 G HN 2.146 nan 8.290 nan 0.000 0.544 213 G N -0.353 108.450 108.800 0.006 0.000 2.528 213 G HA2 0.534 4.496 3.960 0.003 0.000 0.289 213 G HA3 0.534 4.496 3.960 0.003 0.000 0.289 213 G C 0.120 175.006 174.900 -0.022 0.000 1.192 213 G CA -0.251 44.846 45.100 -0.006 0.000 0.921 213 G HN 0.847 nan 8.290 nan 0.000 0.512 214 N N -0.187 118.481 118.700 -0.054 0.000 2.454 214 N HA 0.042 4.784 4.740 0.003 0.000 0.254 214 N C 1.477 176.916 175.510 -0.118 0.000 1.228 214 N CA -0.240 52.745 53.050 -0.108 0.000 0.900 214 N CB 1.396 39.802 38.487 -0.134 0.000 1.089 214 N HN 0.336 nan 8.380 nan 0.000 0.449 215 L N -0.015 121.069 121.223 -0.232 0.000 2.341 215 L HA 0.031 4.373 4.340 0.003 0.000 0.214 215 L C 0.470 177.114 176.870 -0.378 0.000 1.115 215 L CA 0.663 55.317 54.840 -0.310 0.000 0.820 215 L CB -0.372 41.296 42.059 -0.651 0.000 0.944 215 L HN 0.613 nan 8.230 nan 0.000 0.452 216 D N -2.300 117.841 120.400 -0.432 0.000 2.759 216 D HA 0.293 4.935 4.640 0.003 0.000 0.321 216 D C -0.959 175.193 176.300 -0.247 0.000 1.267 216 D CA -0.557 53.245 54.000 -0.330 0.000 0.933 216 D CB 1.520 42.009 40.800 -0.519 0.000 1.431 216 D HN -0.287 nan 8.370 nan 0.000 0.504 217 S N -0.863 114.722 115.700 -0.192 0.000 2.532 217 S HA 0.705 5.177 4.470 0.003 0.000 0.299 217 S C -0.698 173.782 174.600 -0.200 0.000 1.105 217 S CA -0.845 57.244 58.200 -0.183 0.000 1.018 217 S CB 1.447 64.566 63.200 -0.134 0.000 1.021 217 S HN 0.435 nan 8.310 nan 0.000 0.483 218 K N 0.607 120.860 120.400 -0.245 0.000 2.466 218 K HA 0.853 5.175 4.320 0.003 0.000 0.277 218 K C -0.508 175.889 176.600 -0.339 0.000 1.039 218 K CA -1.238 54.886 56.287 -0.272 0.000 0.904 218 K CB 1.797 34.125 32.500 -0.287 0.000 1.506 218 K HN 0.668 nan 8.250 nan 0.000 0.441 219 G N 0.039 108.612 108.800 -0.377 0.000 2.704 219 G HA2 0.515 4.477 3.960 0.003 0.000 0.293 219 G HA3 0.515 4.477 3.960 0.003 0.000 0.293 219 G C -1.966 172.661 174.900 -0.455 0.000 1.421 219 G CA -0.447 44.380 45.100 -0.454 0.000 0.870 219 G HN 0.228 nan 8.290 nan 0.000 0.492 220 Y N -0.083 119.881 120.300 -0.561 0.000 2.310 220 Y HA 0.703 5.255 4.550 0.003 0.000 0.326 220 Y C 0.923 176.402 175.900 -0.701 0.000 1.151 220 Y CA -0.828 56.862 58.100 -0.683 0.000 1.195 220 Y CB 2.025 39.871 38.460 -1.024 0.000 1.210 220 Y HN 0.733 nan 8.280 nan 0.000 0.483 221 G N 2.205 110.994 108.800 -0.018 0.000 2.619 221 G HA2 0.628 4.590 3.960 0.003 0.000 0.296 221 G HA3 0.628 4.590 3.960 0.003 0.000 0.296 221 G C -1.418 173.860 174.900 0.629 0.000 1.334 221 G CA -0.947 44.339 45.100 0.311 0.000 0.934 221 G HN 0.531 nan 8.290 nan 0.000 0.476 222 I N 1.191 122.080 120.570 0.532 0.000 2.441 222 I HA 0.448 4.620 4.170 0.003 0.000 0.287 222 I C 0.734 176.950 176.117 0.165 0.000 1.049 222 I CA -0.319 61.165 61.300 0.306 0.000 1.381 222 I CB 1.581 39.685 38.000 0.174 0.000 1.409 222 I HN 0.511 nan 8.210 nan 0.000 0.523 223 A N 4.903 127.713 122.820 -0.016 0.000 2.317 223 A HA 0.825 5.147 4.320 0.003 0.000 0.327 223 A C -0.162 177.281 177.584 -0.235 0.000 1.178 223 A CA -0.389 51.464 52.037 -0.306 0.000 0.817 223 A CB 1.039 19.716 19.000 -0.539 0.000 1.189 223 A HN 0.731 nan 8.150 nan 0.000 0.489 224 T N 0.206 114.604 114.554 -0.260 0.000 2.903 224 T HA 0.736 5.088 4.350 0.003 0.000 0.299 224 T C -3.196 171.368 174.700 -0.226 0.000 1.093 224 T CA -1.964 60.015 62.100 -0.203 0.000 1.002 224 T CB 1.573 70.355 68.868 -0.143 0.000 1.127 224 T HN 0.302 nan 8.240 nan 0.000 0.488 225 P HA 0.352 nan 4.420 nan 0.000 0.270 225 P C -0.173 177.035 177.300 -0.152 0.000 1.223 225 P CA -0.241 62.745 63.100 -0.190 0.000 0.785 225 P CB 0.073 31.681 31.700 -0.154 0.000 0.923 226 K N 1.064 121.380 120.400 -0.141 0.000 2.451 226 K HA 0.412 4.733 4.320 0.003 0.000 0.280 226 K C 1.283 177.836 176.600 -0.077 0.000 1.020 226 K CA 0.179 56.405 56.287 -0.101 0.000 1.008 226 K CB -1.393 31.054 32.500 -0.088 0.000 0.917 226 K HN 0.949 nan 8.250 nan 0.000 0.478 227 G N 0.514 109.277 108.800 -0.062 0.000 2.176 227 G HA2 -0.231 3.731 3.960 0.003 0.000 0.253 227 G HA3 -0.231 3.731 3.960 0.003 0.000 0.253 227 G C 0.656 175.523 174.900 -0.054 0.000 0.979 227 G CA 0.663 45.733 45.100 -0.049 0.000 0.641 227 G HN 1.692 nan 8.290 nan 0.000 0.530 228 S N 0.457 116.115 115.700 -0.070 0.000 2.558 228 S HA 0.413 4.885 4.470 0.003 0.000 0.288 228 S C 1.877 176.441 174.600 -0.060 0.000 1.318 228 S CA 0.979 59.132 58.200 -0.078 0.000 1.056 228 S CB 0.730 63.870 63.200 -0.101 0.000 0.853 228 S HN 1.518 nan 8.310 nan 0.000 0.505 229 S N 4.349 120.013 115.700 -0.061 0.000 2.561 229 S HA 0.051 4.523 4.470 0.003 0.000 0.225 229 S C 1.225 175.802 174.600 -0.039 0.000 0.977 229 S CA 0.028 58.203 58.200 -0.042 0.000 0.926 229 S CB -0.132 63.044 63.200 -0.039 0.000 0.769 229 S HN 0.595 nan 8.310 nan 0.000 0.533 230 L N 1.655 122.838 121.223 -0.067 0.000 2.463 230 L HA 0.427 4.769 4.340 0.003 0.000 0.219 230 L C 2.441 179.301 176.870 -0.017 0.000 1.088 230 L CA 0.713 55.517 54.840 -0.060 0.000 0.849 230 L CB -1.328 40.629 42.059 -0.170 0.000 1.012 230 L HN 0.404 nan 8.230 nan 0.000 0.468 231 G N 0.206 108.988 108.800 -0.030 0.000 2.599 231 G HA2 -0.451 3.511 3.960 0.003 0.000 0.219 231 G HA3 -0.451 3.511 3.960 0.003 0.000 0.219 231 G C 1.510 176.418 174.900 0.015 0.000 1.193 231 G CA 1.381 46.473 45.100 -0.013 0.000 0.778 231 G HN 0.463 nan 8.290 nan 0.000 0.589 232 N N 0.911 119.621 118.700 0.016 0.000 2.058 232 N HA 0.010 4.752 4.740 0.003 0.000 0.191 232 N C 2.446 177.981 175.510 0.042 0.000 1.037 232 N CA 2.053 55.119 53.050 0.027 0.000 0.848 232 N CB -0.455 38.045 38.487 0.021 0.000 1.021 232 N HN 0.295 nan 8.380 nan 0.000 0.422 233 A N 0.050 122.902 122.820 0.054 0.000 1.883 233 A HA -0.100 4.222 4.320 0.003 0.000 0.217 233 A C 2.442 180.077 177.584 0.085 0.000 1.186 233 A CA 1.728 53.811 52.037 0.075 0.000 0.624 233 A CB -1.055 18.007 19.000 0.103 0.000 0.822 233 A HN 0.211 nan 8.150 nan 0.000 0.444 234 V N 0.565 120.535 119.914 0.092 0.000 2.332 234 V HA -0.301 3.820 4.120 0.003 0.000 0.248 234 V C 2.402 178.540 176.094 0.073 0.000 1.055 234 V CA 2.445 64.801 62.300 0.094 0.000 1.038 234 V CB -1.113 30.762 31.823 0.086 0.000 0.651 234 V HN 0.734 nan 8.190 nan 0.000 0.450 235 N N -0.121 118.618 118.700 0.065 0.000 2.069 235 N HA -0.133 4.609 4.740 0.003 0.000 0.191 235 N C 1.675 177.214 175.510 0.048 0.000 1.031 235 N CA 1.470 54.557 53.050 0.062 0.000 0.852 235 N CB -0.212 38.306 38.487 0.052 0.000 1.018 235 N HN 0.419 nan 8.380 nan 0.000 0.423 236 L N -0.440 120.808 121.223 0.042 0.000 2.093 236 L HA -0.047 4.295 4.340 0.003 0.000 0.208 236 L C 2.367 179.245 176.870 0.013 0.000 1.085 236 L CA 1.041 55.899 54.840 0.030 0.000 0.755 236 L CB -0.607 41.473 42.059 0.036 0.000 0.904 236 L HN 0.233 nan 8.230 nan 0.000 0.435 237 A N -0.178 122.653 122.820 0.018 0.000 1.902 237 A HA -0.133 4.189 4.320 0.003 0.000 0.217 237 A C 2.344 179.888 177.584 -0.066 0.000 1.181 237 A CA 1.564 53.580 52.037 -0.035 0.000 0.623 237 A CB -0.734 18.273 19.000 0.011 0.000 0.818 237 A HN 0.182 nan 8.150 nan 0.000 0.443 238 V N 0.167 120.082 119.914 0.001 0.000 2.295 238 V HA -0.265 3.857 4.120 0.003 0.000 0.246 238 V C 2.570 178.677 176.094 0.023 0.000 1.049 238 V CA 2.010 64.332 62.300 0.036 0.000 1.024 238 V CB -0.750 31.141 31.823 0.113 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.086 121.147 121.223 0.016 0.000 2.046 239 L HA -0.208 4.134 4.340 0.003 0.000 0.208 239 L C 2.561 179.421 176.870 -0.016 0.000 1.077 239 L CA 2.068 56.914 54.840 0.009 0.000 0.747 239 L CB -0.608 41.458 42.059 0.012 0.000 0.896 239 L HN 0.351 nan 8.230 nan 0.000 0.432 240 K N 0.828 121.200 120.400 -0.046 0.000 2.057 240 K HA -0.153 4.169 4.320 0.003 0.000 0.206 240 K C 2.070 178.606 176.600 -0.108 0.000 1.050 240 K CA 1.293 57.534 56.287 -0.077 0.000 0.935 240 K CB -0.153 32.281 32.500 -0.110 0.000 0.715 240 K HN 0.175 nan 8.250 nan 0.000 0.439 241 L N 1.118 122.255 121.223 -0.144 0.000 2.046 241 L HA -0.179 4.163 4.340 0.003 0.000 0.208 241 L C 2.646 179.493 176.870 -0.037 0.000 1.077 241 L CA 1.582 56.347 54.840 -0.125 0.000 0.747 241 L CB -0.715 41.268 42.059 -0.126 0.000 0.896 241 L HN 0.480 nan 8.230 nan 0.000 0.432 242 N N 0.246 118.942 118.700 -0.006 0.000 2.106 242 N HA -0.212 4.530 4.740 0.003 0.000 0.188 242 N C 1.687 177.202 175.510 0.007 0.000 1.029 242 N CA 1.306 54.368 53.050 0.021 0.000 0.848 242 N CB 0.109 38.616 38.487 0.034 0.000 1.007 242 N HN 0.401 nan 8.380 nan 0.000 0.423 243 E N 0.233 120.431 120.200 -0.004 0.000 2.153 243 E HA -0.171 4.181 4.350 0.003 0.000 0.194 243 E C 1.444 178.043 176.600 -0.003 0.000 0.988 243 E CA 0.827 57.226 56.400 -0.003 0.000 0.811 243 E CB 0.021 29.718 29.700 -0.005 0.000 0.746 243 E HN 0.515 nan 8.360 nan 0.000 0.466 244 Q N -0.753 119.041 119.800 -0.009 0.000 2.403 244 Q HA 0.074 4.415 4.340 0.003 0.000 0.203 244 Q C 0.979 176.983 176.000 0.006 0.000 0.932 244 Q CA 0.364 56.166 55.803 -0.003 0.000 0.945 244 Q CB 0.792 29.525 28.738 -0.009 0.000 1.045 244 Q HN 0.405 nan 8.270 nan 0.000 0.511 245 G N -0.251 108.555 108.800 0.010 0.000 2.184 245 G HA2 -0.410 3.551 3.960 0.003 0.000 0.264 245 G HA3 -0.410 3.551 3.960 0.003 0.000 0.264 245 G C 1.012 175.931 174.900 0.031 0.000 0.975 245 G CA 0.508 45.621 45.100 0.021 0.000 0.642 245 G HN 0.420 nan 8.290 nan 0.000 0.536 246 L N -0.047 121.189 121.223 0.021 0.000 2.083 246 L HA 0.427 4.769 4.340 0.003 0.000 0.209 246 L C 2.940 179.840 176.870 0.049 0.000 1.083 246 L CA 2.708 57.563 54.840 0.024 0.000 0.752 246 L CB -1.208 40.847 42.059 -0.007 0.000 0.899 246 L HN 0.462 nan 8.230 nan 0.000 0.433 247 L N -0.824 120.440 121.223 0.067 0.000 2.093 247 L HA -0.187 4.155 4.340 0.003 0.000 0.208 247 L C 2.578 179.558 176.870 0.185 0.000 1.085 247 L CA 1.478 56.405 54.840 0.144 0.000 0.755 247 L CB -0.780 41.386 42.059 0.177 0.000 0.904 247 L HN 0.453 nan 8.230 nan 0.000 0.435 248 D N 0.002 120.473 120.400 0.119 0.000 2.144 248 D HA -0.167 4.475 4.640 0.003 0.000 0.200 248 D C 2.107 178.484 176.300 0.129 0.000 0.978 248 D CA 0.962 55.026 54.000 0.106 0.000 0.833 248 D CB 0.030 40.866 40.800 0.060 0.000 0.961 248 D HN 0.205 nan 8.370 nan 0.000 0.470 249 K N 0.183 120.649 120.400 0.110 0.000 2.057 249 K HA -0.133 4.189 4.320 0.003 0.000 0.207 249 K C 2.009 178.704 176.600 0.159 0.000 1.049 249 K CA 0.590 56.940 56.287 0.106 0.000 0.931 249 K CB -0.087 32.455 32.500 0.070 0.000 0.714 249 K HN -0.033 nan 8.250 nan 0.000 0.440 250 L N 1.883 123.223 121.223 0.194 0.000 2.017 250 L HA -0.155 4.187 4.340 0.003 0.000 0.208 250 L C 2.387 179.614 176.870 0.594 0.000 1.073 250 L CA 1.801 56.821 54.840 0.300 0.000 0.745 250 L CB -0.571 41.523 42.059 0.057 0.000 0.894 250 L HN 0.151 nan 8.230 nan 0.000 0.432 251 K N -0.683 120.053 120.400 0.560 0.000 2.026 251 K HA -0.251 4.071 4.320 0.003 0.000 0.208 251 K C 2.052 178.920 176.600 0.446 0.000 1.048 251 K CA 1.783 58.328 56.287 0.430 0.000 0.929 251 K CB -0.215 32.283 32.500 -0.003 0.000 0.713 251 K HN 0.317 nan 8.250 nan 0.000 0.439 252 N N 0.970 119.875 118.700 0.341 0.000 2.104 252 N HA -0.238 4.504 4.740 0.003 0.000 0.190 252 N C 1.694 177.392 175.510 0.314 0.000 1.024 252 N CA 1.744 55.020 53.050 0.378 0.000 0.853 252 N CB -0.056 38.570 38.487 0.232 0.000 1.008 252 N HN 0.219 nan 8.380 nan 0.000 0.424 253 K N -0.805 119.716 120.400 0.201 0.000 2.026 253 K HA -0.162 4.160 4.320 0.003 0.000 0.208 253 K C 1.587 178.102 176.600 -0.142 0.000 1.048 253 K CA 1.634 57.899 56.287 -0.035 0.000 0.929 253 K CB -0.347 32.043 32.500 -0.183 0.000 0.713 253 K HN 0.332 nan 8.250 nan 0.000 0.439 254 W N -0.622 120.875 121.300 0.327 0.000 2.576 254 W HA 0.015 4.677 4.660 0.003 0.000 0.270 254 W C 2.059 178.686 176.519 0.179 0.000 1.255 254 W CA -0.183 57.309 57.345 0.245 0.000 1.314 254 W CB -0.065 29.546 29.460 0.252 0.000 1.101 254 W HN 0.204 nan 8.180 nan 0.000 0.595 255 W N -2.020 119.355 121.300 0.124 0.000 2.580 255 W HA -0.056 4.605 4.660 0.002 0.000 0.287 255 W C 1.565 177.820 176.519 -0.440 0.000 1.175 255 W CA 0.968 58.213 57.345 -0.167 0.000 1.409 255 W CB -0.693 28.499 29.460 -0.447 0.000 1.101 255 W HN -0.076 nan 8.180 nan 0.000 0.558 256 Y N 0.088 120.588 120.300 0.333 0.000 2.422 256 Y HA -0.013 4.539 4.550 0.002 0.000 0.291 256 Y C 2.101 178.052 175.900 0.085 0.000 1.144 256 Y CA 0.518 58.721 58.100 0.172 0.000 1.208 256 Y CB -1.042 37.506 38.460 0.145 0.000 1.195 256 Y HN -0.270 nan 8.280 nan 0.000 0.535 257 D N 0.610 121.125 120.400 0.191 0.000 2.182 257 D HA -0.127 4.515 4.640 0.003 0.000 0.201 257 D C 1.188 177.494 176.300 0.010 0.000 0.986 257 D CA 1.464 55.505 54.000 0.069 0.000 0.847 257 D CB -0.160 40.641 40.800 0.002 0.000 0.942 257 D HN 0.300 nan 8.370 nan 0.000 0.467 258 K N 0.188 120.580 120.400 -0.014 0.000 2.387 258 K HA 0.225 4.547 4.320 0.003 0.000 0.198 258 K C 0.969 177.567 176.600 -0.003 0.000 1.022 258 K CA -0.258 56.007 56.287 -0.036 0.000 1.128 258 K CB 0.980 33.425 32.500 -0.091 0.000 0.853 258 K HN -0.020 nan 8.250 nan 0.000 0.523 259 G N 1.290 110.100 108.800 0.015 0.000 2.594 259 G HA2 -0.051 3.911 3.960 0.003 0.000 0.243 259 G HA3 -0.051 3.911 3.960 0.003 0.000 0.243 259 G C -0.047 174.849 174.900 -0.007 0.000 1.229 259 G CA -0.313 44.780 45.100 -0.012 0.000 0.843 259 G HN 0.273 nan 8.290 nan 0.000 0.578 260 E N -0.417 119.763 120.200 -0.033 0.000 2.624 260 E HA 0.190 4.542 4.350 0.003 0.000 0.210 260 E C -0.076 176.520 176.600 -0.007 0.000 0.997 260 E CA -0.345 56.042 56.400 -0.020 0.000 0.999 260 E CB 0.468 30.145 29.700 -0.037 0.000 1.040 260 E HN 0.328 nan 8.360 nan 0.000 0.469 261 c N 0.000 118.605 118.600 0.009 0.000 2.653 261 c HA 0.000 4.572 4.570 0.003 0.000 0.325 261 c CA 0.000 56.342 56.329 0.021 0.000 1.963 261 c CB 0.000 42.522 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568