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 1pl8_1_D DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRMHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPMVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKMGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGMVTLLV AKAMGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEMTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISML ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIMLKCD DATA SEQUENCE PSDQNP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 A N 0.885 123.703 122.820 -0.003 0.000 2.346 2 A HA 0.762 5.083 4.320 0.000 0.000 0.252 2 A C 0.979 178.561 177.584 -0.003 0.000 1.089 2 A CA 0.347 52.381 52.037 -0.004 0.000 0.797 2 A CB -0.088 18.908 19.000 -0.006 0.000 1.047 2 A HN 2.604 nan 8.150 nan 0.000 0.494 3 A N 0.100 122.918 122.820 -0.003 0.000 2.466 3 A HA 0.511 4.831 4.320 0.000 0.000 0.238 3 A C 0.896 178.479 177.584 -0.001 0.000 1.074 3 A CA 0.240 52.276 52.037 -0.001 0.000 0.774 3 A CB -0.473 18.526 19.000 -0.001 0.000 1.015 3 A HN 2.233 nan 8.150 nan 0.000 0.498 4 A N 1.551 124.372 122.820 0.003 0.000 2.511 4 A HA 0.451 4.771 4.320 0.000 0.000 0.242 4 A C 0.478 178.063 177.584 0.002 0.000 1.069 4 A CA 0.088 52.128 52.037 0.005 0.000 0.763 4 A CB -0.096 18.910 19.000 0.011 0.000 1.001 4 A HN 0.765 nan 8.150 nan 0.000 0.498 5 K N 1.844 122.244 120.400 -0.001 0.000 2.126 5 K HA 0.472 4.792 4.320 0.000 0.000 0.257 5 K C -1.867 174.734 176.600 0.001 0.000 1.007 5 K CA -1.155 55.125 56.287 -0.012 0.000 0.928 5 K CB 0.253 32.742 32.500 -0.018 0.000 1.013 5 K HN 0.658 nan 8.250 nan 0.000 0.473 6 P HA 0.123 nan 4.420 nan 0.000 0.274 6 P C -1.212 176.128 177.300 0.067 0.000 1.256 6 P CA -0.487 62.632 63.100 0.031 0.000 0.795 6 P CB 0.529 32.186 31.700 -0.072 0.000 1.038 7 N N -0.534 118.265 118.700 0.165 0.000 2.457 7 N HA 0.338 5.078 4.740 0.000 0.000 0.290 7 N C -0.588 175.084 175.510 0.269 0.000 1.232 7 N CA -0.815 52.331 53.050 0.159 0.000 0.852 7 N CB 0.841 39.397 38.487 0.114 0.000 1.313 7 N HN 0.208 nan 8.380 nan 0.000 0.522 8 N N 0.502 119.335 118.700 0.221 0.000 2.703 8 N HA 0.196 4.936 4.740 0.000 0.000 0.283 8 N C -1.711 173.893 175.510 0.157 0.000 1.851 8 N CA -0.535 52.663 53.050 0.247 0.000 0.826 8 N CB -0.072 38.591 38.487 0.294 0.000 1.239 8 N HN 0.659 nan 8.380 nan 0.000 0.495 9 L N 1.057 122.339 121.223 0.098 0.000 2.540 9 L HA 0.289 4.629 4.340 0.000 0.000 0.276 9 L C -0.344 176.525 176.870 -0.002 0.000 1.212 9 L CA 0.900 55.774 54.840 0.057 0.000 0.893 9 L CB 0.285 42.357 42.059 0.021 0.000 1.138 9 L HN 0.285 nan 8.230 nan 0.000 0.491 10 S N 4.718 120.400 115.700 -0.029 0.000 2.570 10 S HA 0.583 5.053 4.470 0.000 0.000 0.286 10 S C -1.131 173.389 174.600 -0.134 0.000 1.099 10 S CA -0.688 57.419 58.200 -0.155 0.000 0.913 10 S CB 1.733 64.669 63.200 -0.440 0.000 1.085 10 S HN 0.603 nan 8.310 nan 0.000 0.480 11 L N 3.358 124.483 121.223 -0.164 0.000 2.261 11 L HA 0.619 4.959 4.340 0.000 0.000 0.289 11 L C -1.224 175.551 176.870 -0.159 0.000 1.059 11 L CA -0.048 54.688 54.840 -0.174 0.000 0.816 11 L CB 0.357 42.289 42.059 -0.210 0.000 1.191 11 L HN 0.466 nan 8.230 nan 0.000 0.431 12 V N 5.549 125.409 119.914 -0.090 0.000 2.604 12 V HA 0.441 4.561 4.120 0.000 0.000 0.305 12 V C -0.458 175.666 176.094 0.049 0.000 1.043 12 V CA -0.864 61.421 62.300 -0.025 0.000 0.888 12 V CB 1.954 33.820 31.823 0.072 0.000 0.995 12 V HN 0.480 nan 8.190 nan 0.000 0.429 13 V N 4.372 124.303 119.914 0.028 0.000 2.350 13 V HA 0.397 4.517 4.120 0.000 0.000 0.276 13 V C 0.803 176.954 176.094 0.094 0.000 1.028 13 V CA 0.090 62.462 62.300 0.119 0.000 0.860 13 V CB 0.798 32.714 31.823 0.156 0.000 0.990 13 V HN 0.949 nan 8.190 nan 0.000 0.453 14 H N 4.945 124.064 119.070 0.082 0.000 2.520 14 H HA 0.386 4.943 4.556 0.000 0.000 0.279 14 H C 0.885 176.261 175.328 0.080 0.000 0.990 14 H CA 0.756 56.849 56.048 0.074 0.000 1.288 14 H CB 1.412 31.210 29.762 0.059 0.000 1.446 14 H HN 0.801 nan 8.280 nan 0.000 0.538 15 G N 0.398 109.326 108.800 0.213 0.000 2.320 15 G HA2 0.118 4.078 3.960 0.000 0.000 0.296 15 G HA3 0.118 4.078 3.960 0.000 0.000 0.296 15 G C -3.021 171.957 174.900 0.130 0.000 1.306 15 G CA -1.156 44.035 45.100 0.152 0.000 0.836 15 G HN -0.262 nan 8.290 nan 0.000 0.517 16 P HA 0.265 nan 4.420 nan 0.000 0.258 16 P C 1.019 178.272 177.300 -0.078 0.000 1.172 16 P CA 2.099 65.175 63.100 -0.040 0.000 0.762 16 P CB 0.650 32.309 31.700 -0.067 0.000 0.764 17 G N 2.553 111.230 108.800 -0.204 0.000 2.187 17 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 17 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 17 G C 0.060 175.046 174.900 0.143 0.000 1.000 17 G CA 0.163 45.157 45.100 -0.176 0.000 0.718 17 G HN 0.620 nan 8.290 nan 0.000 0.519 18 D N -0.145 120.385 120.400 0.217 0.000 2.458 18 D HA 0.495 5.135 4.640 0.000 0.000 0.258 18 D C -0.309 176.125 176.300 0.223 0.000 1.134 18 D CA -0.551 53.560 54.000 0.186 0.000 0.915 18 D CB 0.439 41.319 40.800 0.132 0.000 1.028 18 D HN 0.148 nan 8.370 nan 0.000 0.508 19 L N 3.575 124.893 121.223 0.159 0.000 2.307 19 L HA 0.580 4.920 4.340 0.000 0.000 0.284 19 L C -0.597 176.218 176.870 -0.091 0.000 1.023 19 L CA -0.224 54.580 54.840 -0.060 0.000 0.810 19 L CB 0.963 42.735 42.059 -0.478 0.000 1.231 19 L HN 0.223 nan 8.230 nan 0.000 0.423 20 R N 4.918 125.386 120.500 -0.053 0.000 2.725 20 R HA 0.597 4.937 4.340 0.000 0.000 0.277 20 R C -1.533 174.744 176.300 -0.039 0.000 0.987 20 R CA -0.928 55.144 56.100 -0.047 0.000 0.901 20 R CB 1.824 32.107 30.300 -0.028 0.000 1.207 20 R HN 0.510 nan 8.270 nan 0.000 0.463 21 L N 3.124 124.318 121.223 -0.048 0.000 2.265 21 L HA 0.377 4.717 4.340 0.000 0.000 0.289 21 L C -0.087 176.800 176.870 0.029 0.000 1.033 21 L CA -0.101 54.719 54.840 -0.033 0.000 0.814 21 L CB 0.865 42.890 42.059 -0.057 0.000 1.203 21 L HN 0.686 nan 8.230 nan 0.000 0.423 22 E N 1.974 122.227 120.200 0.089 0.000 2.408 22 E HA 0.344 4.694 4.350 0.000 0.000 0.275 22 E C -1.351 175.382 176.600 0.222 0.000 0.935 22 E CA -1.103 55.387 56.400 0.150 0.000 0.775 22 E CB 1.947 31.773 29.700 0.210 0.000 1.277 22 E HN 0.311 nan 8.360 nan 0.000 0.455 23 N N 0.658 119.472 118.700 0.189 0.000 2.529 23 N HA 0.218 4.958 4.740 0.000 0.000 0.278 23 N C -1.779 173.914 175.510 0.305 0.000 1.146 23 N CA 0.105 53.283 53.050 0.213 0.000 0.980 23 N CB 0.537 39.094 38.487 0.117 0.000 1.124 23 N HN 0.444 nan 8.380 nan 0.000 0.458 24 Y N 1.567 121.900 120.300 0.056 0.000 2.562 24 Y HA 0.462 5.013 4.550 0.000 0.000 0.343 24 Y C -1.843 174.090 175.900 0.056 0.000 1.025 24 Y CA -2.414 55.720 58.100 0.057 0.000 1.082 24 Y CB 1.974 40.476 38.460 0.070 0.000 1.264 24 Y HN 0.541 nan 8.280 nan 0.000 0.478 25 P HA 0.017 nan 4.420 nan 0.000 0.271 25 P C -0.968 176.400 177.300 0.113 0.000 1.233 25 P CA -0.075 63.074 63.100 0.081 0.000 0.789 25 P CB 0.499 32.218 31.700 0.032 0.000 0.951 26 I N 2.572 123.169 120.570 0.044 0.000 2.396 26 I HA 0.191 4.361 4.170 0.000 0.000 0.289 26 I C -1.876 174.245 176.117 0.007 0.000 1.056 26 I CA -2.589 58.716 61.300 0.009 0.000 1.365 26 I CB -0.398 37.517 38.000 -0.141 0.000 1.407 26 I HN 0.198 nan 8.210 nan 0.000 0.509 27 P HA 0.127 nan 4.420 nan 0.000 0.267 27 P C -0.363 176.920 177.300 -0.029 0.000 1.200 27 P CA -0.072 63.035 63.100 0.013 0.000 0.772 27 P CB 0.677 32.386 31.700 0.014 0.000 0.855 28 E N 3.315 123.491 120.200 -0.040 0.000 2.129 28 E HA 0.324 4.675 4.350 0.000 0.000 0.268 28 E C -2.439 174.125 176.600 -0.059 0.000 0.900 28 E CA -2.852 53.518 56.400 -0.049 0.000 0.755 28 E CB 0.517 30.191 29.700 -0.044 0.000 1.117 28 E HN 0.246 nan 8.360 nan 0.000 0.410 29 P HA 0.225 nan 4.420 nan 0.000 0.276 29 P C 0.175 177.436 177.300 -0.065 0.000 1.230 29 P CA -0.308 62.749 63.100 -0.072 0.000 0.776 29 P CB 1.341 33.004 31.700 -0.061 0.000 0.888 30 G N 3.534 112.289 108.800 -0.076 0.000 2.588 30 G HA2 0.198 4.158 3.960 0.000 0.000 0.278 30 G HA3 0.198 4.158 3.960 0.000 0.000 0.278 30 G C -1.573 173.295 174.900 -0.054 0.000 1.307 30 G CA -1.181 43.881 45.100 -0.063 0.000 1.016 30 G HN 0.266 nan 8.290 nan 0.000 0.503 31 P HA -0.097 nan 4.420 nan 0.000 0.216 31 P C 0.740 178.021 177.300 -0.032 0.000 1.150 31 P CA 1.334 64.413 63.100 -0.034 0.000 0.843 31 P CB 0.082 31.765 31.700 -0.028 0.000 0.787 32 N N -1.167 117.509 118.700 -0.040 0.000 2.328 32 N HA 0.132 4.872 4.740 0.000 0.000 0.247 32 N C -0.238 175.245 175.510 -0.046 0.000 1.165 32 N CA -0.045 52.986 53.050 -0.031 0.000 0.873 32 N CB 0.323 38.792 38.487 -0.030 0.000 1.125 32 N HN 0.239 nan 8.380 nan 0.000 0.513 33 E N -0.076 120.088 120.200 -0.061 0.000 2.320 33 E HA 0.603 4.954 4.350 0.000 0.000 0.264 33 E C -0.840 175.725 176.600 -0.059 0.000 0.923 33 E CA -1.235 55.117 56.400 -0.080 0.000 0.796 33 E CB 2.431 32.057 29.700 -0.122 0.000 1.262 33 E HN -0.057 nan 8.360 nan 0.000 0.428 34 V N -0.817 119.067 119.914 -0.049 0.000 2.823 34 V HA 0.578 4.698 4.120 0.000 0.000 0.312 34 V C -1.019 175.068 176.094 -0.012 0.000 1.072 34 V CA -1.161 61.122 62.300 -0.029 0.000 0.937 34 V CB 1.566 33.373 31.823 -0.026 0.000 1.013 34 V HN 0.500 nan 8.190 nan 0.000 0.430 35 L N 4.393 125.625 121.223 0.015 0.000 2.275 35 L HA 0.651 4.991 4.340 0.000 0.000 0.288 35 L C -0.852 176.096 176.870 0.130 0.000 1.046 35 L CA -0.192 54.684 54.840 0.060 0.000 0.805 35 L CB 0.972 43.065 42.059 0.057 0.000 1.193 35 L HN 0.624 nan 8.230 nan 0.000 0.426 36 L N 5.228 126.556 121.223 0.175 0.000 2.317 36 L HA 0.505 4.845 4.340 0.000 0.000 0.281 36 L C 0.153 177.126 176.870 0.170 0.000 1.024 36 L CA -0.378 54.570 54.840 0.179 0.000 0.810 36 L CB 1.304 43.472 42.059 0.181 0.000 1.240 36 L HN 0.677 nan 8.230 nan 0.000 0.427 37 R N 3.370 123.922 120.500 0.086 0.000 2.235 37 R HA 0.321 4.661 4.340 0.000 0.000 0.338 37 R C -0.282 175.920 176.300 -0.164 0.000 1.087 37 R CA -0.715 55.271 56.100 -0.191 0.000 0.948 37 R CB 0.506 30.759 30.300 -0.080 0.000 1.099 37 R HN 0.453 nan 8.270 nan 0.000 0.483 38 M N 3.602 123.072 119.600 -0.217 0.000 2.250 38 M HA -0.035 4.446 4.480 0.000 0.000 0.337 38 M C 0.926 177.119 176.300 -0.178 0.000 1.161 38 M CA 0.807 56.027 55.300 -0.134 0.000 1.088 38 M CB 0.360 32.875 32.600 -0.141 0.000 1.639 38 M HN 0.705 nan 8.290 nan 0.000 0.447 39 H N 0.863 119.782 119.070 -0.252 0.000 2.249 39 H HA 0.325 4.882 4.556 0.000 0.000 0.261 39 H C -0.458 174.722 175.328 -0.247 0.000 0.976 39 H CA 0.388 56.200 56.048 -0.393 0.000 1.322 39 H CB 0.951 30.171 29.762 -0.904 0.000 1.418 39 H HN 0.575 nan 8.280 nan 0.000 0.561 40 S N 1.090 116.872 115.700 0.136 0.000 2.502 40 S HA 0.558 5.028 4.470 0.000 0.000 0.304 40 S C -0.961 173.671 174.600 0.054 0.000 1.097 40 S CA -0.638 57.639 58.200 0.127 0.000 1.045 40 S CB 2.612 65.969 63.200 0.262 0.000 1.019 40 S HN 0.176 nan 8.310 nan 0.000 0.481 41 V N 2.484 122.404 119.914 0.010 0.000 2.488 41 V HA 0.611 4.731 4.120 0.000 0.000 0.293 41 V C 0.579 176.657 176.094 -0.028 0.000 1.027 41 V CA -0.713 61.569 62.300 -0.030 0.000 0.862 41 V CB 1.599 33.381 31.823 -0.069 0.000 1.008 41 V HN 0.948 nan 8.190 nan 0.000 0.428 42 G N 4.535 113.309 108.800 -0.043 0.000 2.476 42 G HA2 0.708 4.668 3.960 0.000 0.000 0.269 42 G HA3 0.708 4.668 3.960 0.000 0.000 0.269 42 G C -0.384 174.444 174.900 -0.120 0.000 1.195 42 G CA -0.479 44.596 45.100 -0.041 0.000 0.843 42 G HN 0.880 nan 8.290 nan 0.000 0.545 43 I N -1.182 119.316 120.570 -0.120 0.000 2.750 43 I HA 0.843 5.013 4.170 0.000 0.000 0.308 43 I C 0.176 176.178 176.117 -0.192 0.000 1.016 43 I CA -1.129 60.030 61.300 -0.236 0.000 1.098 43 I CB 1.894 39.626 38.000 -0.446 0.000 1.279 43 I HN 0.674 nan 8.210 nan 0.000 0.454 44 C N 1.171 120.329 119.300 -0.237 0.000 3.340 44 C HA 0.724 5.184 4.460 0.000 0.000 0.333 44 C C 1.673 176.480 174.990 -0.306 0.000 1.464 44 C CA 0.174 59.129 59.018 -0.105 0.000 1.337 44 C CB 0.936 28.735 27.740 0.099 0.000 1.740 44 C HN 1.100 nan 8.230 nan 0.000 0.450 45 G N 1.195 109.983 108.800 -0.019 0.000 2.507 45 G HA2 -0.154 3.807 3.960 0.000 0.000 0.221 45 G HA3 -0.154 3.807 3.960 0.000 0.000 0.221 45 G C 1.435 176.336 174.900 0.003 0.000 1.119 45 G CA 1.651 46.768 45.100 0.029 0.000 0.751 45 G HN 0.920 nan 8.290 nan 0.000 0.574 46 S N 0.658 116.371 115.700 0.022 0.000 2.356 46 S HA -0.098 4.373 4.470 0.000 0.000 0.223 46 S C 2.024 176.701 174.600 0.127 0.000 1.032 46 S CA 1.327 59.522 58.200 -0.010 0.000 1.005 46 S CB -0.267 62.940 63.200 0.012 0.000 0.867 46 S HN 0.432 nan 8.310 nan 0.000 0.449 47 D N 1.161 121.689 120.400 0.213 0.000 2.097 47 D HA -0.073 4.567 4.640 0.000 0.000 0.195 47 D C 2.108 178.635 176.300 0.379 0.000 0.989 47 D CA 1.019 55.221 54.000 0.336 0.000 0.827 47 D CB -0.450 40.464 40.800 0.190 0.000 0.966 47 D HN 0.224 nan 8.370 nan 0.000 0.456 48 V N 1.270 121.231 119.914 0.078 0.000 2.407 48 V HA -0.219 3.901 4.120 0.000 0.000 0.248 48 V C 2.411 178.734 176.094 0.382 0.000 1.055 48 V CA 1.437 63.893 62.300 0.261 0.000 1.049 48 V CB -0.627 31.084 31.823 -0.186 0.000 0.662 48 V HN 0.317 nan 8.190 nan 0.000 0.455 49 H N -0.806 118.353 119.070 0.148 0.000 2.357 49 H HA -0.155 4.401 4.556 0.000 0.000 0.301 49 H C 2.331 177.767 175.328 0.180 0.000 1.082 49 H CA 2.090 58.221 56.048 0.139 0.000 1.342 49 H CB -0.212 29.497 29.762 -0.088 0.000 1.389 49 H HN 0.533 nan 8.280 nan 0.000 0.511 50 Y N -1.202 119.351 120.300 0.422 0.000 2.224 50 Y HA -0.267 4.283 4.550 0.000 0.000 0.289 50 Y C 2.589 178.683 175.900 0.324 0.000 1.146 50 Y CA 0.953 59.255 58.100 0.338 0.000 1.182 50 Y CB -0.347 38.263 38.460 0.250 0.000 0.983 50 Y HN 0.324 nan 8.280 nan 0.000 0.524 51 W N 1.613 123.090 121.300 0.295 0.000 2.381 51 W HA -0.134 4.526 4.660 0.000 0.000 0.301 51 W C 1.745 178.299 176.519 0.058 0.000 1.205 51 W CA 1.784 59.224 57.345 0.158 0.000 1.285 51 W CB -0.442 29.121 29.460 0.172 0.000 1.133 51 W HN 0.072 nan 8.180 nan 0.000 0.521 52 E N -1.454 118.600 120.200 -0.243 0.000 2.051 52 E HA -0.179 4.171 4.350 0.000 0.000 0.189 52 E C 1.627 177.819 176.600 -0.679 0.000 0.979 52 E CA 1.511 57.477 56.400 -0.724 0.000 0.803 52 E CB -0.464 28.763 29.700 -0.788 0.000 0.761 52 E HN 0.359 nan 8.360 nan 0.000 0.451 53 Y N -0.892 119.319 120.300 -0.149 0.000 2.467 53 Y HA 0.304 4.854 4.550 0.000 0.000 0.250 53 Y C 1.438 177.396 175.900 0.098 0.000 1.155 53 Y CA 0.178 58.250 58.100 -0.045 0.000 1.249 53 Y CB 1.088 39.512 38.460 -0.060 0.000 1.146 53 Y HN 0.091 nan 8.280 nan 0.000 0.524 54 G N 1.698 110.666 108.800 0.280 0.000 2.187 54 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 54 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 54 G C 0.215 175.351 174.900 0.394 0.000 1.000 54 G CA 0.730 46.013 45.100 0.304 0.000 0.718 54 G HN 0.553 nan 8.290 nan 0.000 0.519 55 R N -1.961 118.830 120.500 0.485 0.000 2.828 55 R HA 0.678 5.019 4.340 0.000 0.000 0.280 55 R C -1.636 174.785 176.300 0.202 0.000 1.020 55 R CA -1.234 55.136 56.100 0.449 0.000 0.855 55 R CB 0.702 31.179 30.300 0.296 0.000 1.278 55 R HN 0.363 nan 8.270 nan 0.000 0.495 56 I N 1.853 122.468 120.570 0.074 0.000 2.529 56 I HA 0.440 4.610 4.170 0.000 0.000 0.284 56 I C 0.680 176.818 176.117 0.035 0.000 1.088 56 I CA 0.130 61.264 61.300 -0.276 0.000 1.062 56 I CB 1.593 39.209 38.000 -0.639 0.000 1.218 56 I HN 1.136 nan 8.210 nan 0.000 0.442 57 G N 6.080 114.871 108.800 -0.014 0.000 2.583 57 G HA2 -0.322 3.638 3.960 0.000 0.000 0.292 57 G HA3 -0.322 3.638 3.960 0.000 0.000 0.292 57 G C 0.583 175.553 174.900 0.115 0.000 1.203 57 G CA 0.451 45.596 45.100 0.074 0.000 0.987 57 G HN 0.621 nan 8.290 nan 0.000 0.554 58 N N 0.609 119.364 118.700 0.093 0.000 2.398 58 N HA 0.120 4.860 4.740 0.000 0.000 0.188 58 N C 0.258 175.693 175.510 -0.124 0.000 1.122 58 N CA 0.407 53.416 53.050 -0.068 0.000 0.866 58 N CB -0.006 38.358 38.487 -0.205 0.000 0.970 58 N HN 0.304 nan 8.380 nan 0.000 0.462 59 F N 1.629 121.615 119.950 0.061 0.000 2.423 59 F HA 0.356 4.883 4.527 0.000 0.000 0.356 59 F C 0.698 176.610 175.800 0.186 0.000 1.170 59 F CA -0.313 57.757 58.000 0.116 0.000 1.163 59 F CB 0.023 39.130 39.000 0.178 0.000 1.318 59 F HN -0.250 nan 8.300 nan 0.000 0.569 60 I N 3.144 123.840 120.570 0.209 0.000 2.412 60 I HA 0.263 4.433 4.170 0.000 0.000 0.296 60 I C -0.373 175.825 176.117 0.134 0.000 0.987 60 I CA -1.149 60.264 61.300 0.188 0.000 1.180 60 I CB 1.762 39.828 38.000 0.110 0.000 1.340 60 I HN 0.034 nan 8.210 nan 0.000 0.455 61 V N 7.257 127.257 119.914 0.144 0.000 2.381 61 V HA 0.058 4.178 4.120 0.000 0.000 0.257 61 V C 1.032 177.164 176.094 0.064 0.000 1.057 61 V CA 0.172 62.515 62.300 0.071 0.000 1.013 61 V CB -0.063 31.810 31.823 0.084 0.000 1.069 61 V HN 0.749 nan 8.190 nan 0.000 0.484 62 K N 3.667 124.092 120.400 0.041 0.000 2.356 62 K HA 0.136 4.456 4.320 0.000 0.000 0.195 62 K C 0.521 177.136 176.600 0.025 0.000 1.037 62 K CA 0.357 56.666 56.287 0.036 0.000 1.014 62 K CB 0.315 32.832 32.500 0.028 0.000 0.815 62 K HN 0.742 nan 8.250 nan 0.000 0.507 63 K N 0.302 120.709 120.400 0.011 0.000 2.508 63 K HA 0.394 4.714 4.320 0.000 0.000 0.260 63 K C -3.205 173.369 176.600 -0.045 0.000 0.949 63 K CA -2.314 53.969 56.287 -0.007 0.000 0.834 63 K CB 1.516 34.017 32.500 0.002 0.000 1.365 63 K HN -0.371 nan 8.250 nan 0.000 0.437 64 P HA -0.112 nan 4.420 nan 0.000 0.261 64 P C -1.000 176.243 177.300 -0.094 0.000 1.173 64 P CA 0.422 63.369 63.100 -0.255 0.000 0.760 64 P CB 0.330 31.713 31.700 -0.529 0.000 0.783 65 M N 3.760 123.309 119.600 -0.084 0.000 2.326 65 M HA 0.327 4.807 4.480 0.000 0.000 0.306 65 M C -1.212 175.048 176.300 -0.067 0.000 1.054 65 M CA -1.046 54.222 55.300 -0.052 0.000 0.922 65 M CB 1.669 34.213 32.600 -0.092 0.000 1.632 65 M HN -0.106 nan 8.290 nan 0.000 0.436 66 V N 5.812 125.677 119.914 -0.082 0.000 2.555 66 V HA 0.210 4.330 4.120 0.000 0.000 0.286 66 V C 0.431 176.475 176.094 -0.083 0.000 1.044 66 V CA -0.229 61.985 62.300 -0.143 0.000 1.026 66 V CB 0.774 32.456 31.823 -0.234 0.000 0.981 66 V HN 0.821 nan 8.190 nan 0.000 0.480 67 L N 3.338 124.526 121.223 -0.059 0.000 2.488 67 L HA 0.836 5.176 4.340 0.000 0.000 0.249 67 L C 0.787 177.665 176.870 0.014 0.000 1.151 67 L CA -0.001 54.856 54.840 0.029 0.000 0.806 67 L CB 0.750 42.876 42.059 0.112 0.000 1.261 67 L HN 0.915 nan 8.230 nan 0.000 0.484 68 G N 0.313 109.168 108.800 0.093 0.000 3.209 68 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 68 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 68 G C -0.424 174.471 174.900 -0.008 0.000 1.065 68 G CA -0.061 45.032 45.100 -0.012 0.000 0.812 68 G HN 1.113 nan 8.290 nan 0.000 0.573 69 H N -0.221 118.807 119.070 -0.071 0.000 3.770 69 H HA 0.197 4.753 4.556 0.000 0.000 0.264 69 H C -0.091 175.219 175.328 -0.030 0.000 1.164 69 H CA 0.381 56.360 56.048 -0.116 0.000 1.158 69 H CB 0.539 30.260 29.762 -0.069 0.000 1.653 69 H HN 0.565 nan 8.280 nan 0.000 0.795 70 E N 1.815 121.842 120.200 -0.288 0.000 2.376 70 E HA 0.682 5.032 4.350 0.000 0.000 0.236 70 E C -0.760 175.814 176.600 -0.043 0.000 0.962 70 E CA -0.494 55.850 56.400 -0.095 0.000 0.768 70 E CB 1.729 31.339 29.700 -0.150 0.000 1.236 70 E HN 0.456 nan 8.360 nan 0.000 0.431 71 A N 1.677 124.505 122.820 0.012 0.000 2.564 71 A HA 0.845 5.165 4.320 0.000 0.000 0.288 71 A C -0.673 176.975 177.584 0.107 0.000 1.164 71 A CA -0.706 51.345 52.037 0.024 0.000 0.712 71 A CB 1.811 20.772 19.000 -0.065 0.000 1.303 71 A HN 0.414 nan 8.150 nan 0.000 0.418 72 S N -1.200 114.581 115.700 0.135 0.000 2.618 72 S HA 0.958 5.428 4.470 0.000 0.000 0.277 72 S C -0.153 174.584 174.600 0.229 0.000 1.138 72 S CA -0.059 58.277 58.200 0.226 0.000 0.844 72 S CB 1.531 64.917 63.200 0.310 0.000 1.127 72 S HN 2.439 nan 8.310 nan 0.000 0.474 73 G N -0.049 108.930 108.800 0.299 0.000 2.561 73 G HA2 0.619 4.579 3.960 0.000 0.000 0.310 73 G HA3 0.619 4.579 3.960 0.000 0.000 0.310 73 G C -1.621 173.484 174.900 0.342 0.000 1.292 73 G CA -0.582 44.654 45.100 0.226 0.000 0.811 73 G HN 0.873 nan 8.290 nan 0.000 0.482 74 T N 0.415 115.098 114.554 0.213 0.000 2.841 74 T HA 0.522 4.873 4.350 0.000 0.000 0.283 74 T C -0.037 174.749 174.700 0.144 0.000 1.000 74 T CA -0.325 61.904 62.100 0.214 0.000 0.977 74 T CB 1.825 70.812 68.868 0.199 0.000 0.979 74 T HN 0.505 nan 8.240 nan 0.000 0.446 75 V N 3.477 123.459 119.914 0.115 0.000 2.485 75 V HA 0.085 4.206 4.120 0.000 0.000 0.287 75 V C 1.383 177.533 176.094 0.093 0.000 1.022 75 V CA 0.314 62.664 62.300 0.083 0.000 1.067 75 V CB 0.707 32.550 31.823 0.033 0.000 0.967 75 V HN 0.946 nan 8.190 nan 0.000 0.479 76 E N 4.428 124.697 120.200 0.115 0.000 2.132 76 E HA 0.147 4.497 4.350 0.000 0.000 0.193 76 E C 0.762 177.401 176.600 0.064 0.000 0.951 76 E CA 0.763 57.239 56.400 0.127 0.000 0.843 76 E CB 0.373 30.209 29.700 0.226 0.000 0.807 76 E HN 0.659 nan 8.360 nan 0.000 0.467 77 K N -0.165 120.261 120.400 0.045 0.000 2.532 77 K HA 0.447 4.767 4.320 0.000 0.000 0.265 77 K C -1.524 175.073 176.600 -0.005 0.000 0.948 77 K CA -0.822 55.471 56.287 0.009 0.000 0.842 77 K CB 2.092 34.587 32.500 -0.008 0.000 1.392 77 K HN -0.003 nan 8.250 nan 0.000 0.436 78 V N -0.318 119.584 119.914 -0.019 0.000 2.769 78 V HA 0.797 4.918 4.120 0.000 0.000 0.312 78 V C 0.276 176.351 176.094 -0.032 0.000 1.061 78 V CA -0.610 61.670 62.300 -0.033 0.000 0.931 78 V CB 1.419 33.214 31.823 -0.046 0.000 1.010 78 V HN 0.829 nan 8.190 nan 0.000 0.433 79 G N 1.716 110.495 108.800 -0.036 0.000 2.569 79 G HA2 0.355 4.315 3.960 0.000 0.000 0.249 79 G HA3 0.355 4.315 3.960 0.000 0.000 0.249 79 G C 1.058 175.943 174.900 -0.025 0.000 1.216 79 G CA 0.168 45.249 45.100 -0.033 0.000 0.845 79 G HN 1.660 nan 8.290 nan 0.000 0.568 80 S N -0.319 115.367 115.700 -0.023 0.000 2.440 80 S HA -0.123 4.347 4.470 0.000 0.000 0.238 80 S C 1.855 176.448 174.600 -0.012 0.000 1.010 80 S CA 1.556 59.746 58.200 -0.017 0.000 0.972 80 S CB -0.037 63.152 63.200 -0.017 0.000 0.774 80 S HN 0.336 nan 8.310 nan 0.000 0.501 81 S N 0.398 116.092 115.700 -0.012 0.000 2.540 81 S HA 0.327 4.797 4.470 0.000 0.000 0.218 81 S C 0.217 174.823 174.600 0.010 0.000 0.977 81 S CA -0.368 57.830 58.200 -0.004 0.000 0.918 81 S CB 0.337 63.533 63.200 -0.008 0.000 0.806 81 S HN 0.354 nan 8.310 nan 0.000 0.496 82 V N 2.781 122.700 119.914 0.007 0.000 2.508 82 V HA 0.222 4.342 4.120 0.000 0.000 0.281 82 V C 0.581 176.691 176.094 0.027 0.000 1.041 82 V CA 0.310 62.624 62.300 0.024 0.000 1.016 82 V CB 1.166 32.969 31.823 -0.033 0.000 0.984 82 V HN 0.224 nan 8.190 nan 0.000 0.478 83 K N 1.917 122.373 120.400 0.093 0.000 2.435 83 K HA 0.123 4.443 4.320 0.000 0.000 0.199 83 K C 1.572 178.226 176.600 0.090 0.000 1.153 83 K CA 0.088 56.416 56.287 0.068 0.000 0.974 83 K CB 0.146 32.681 32.500 0.058 0.000 0.997 83 K HN 0.867 nan 8.250 nan 0.000 0.547 84 H N 0.128 119.176 119.070 -0.036 0.000 2.539 84 H HA 0.261 4.817 4.556 0.000 0.000 0.267 84 H C -0.063 175.248 175.328 -0.028 0.000 0.982 84 H CA 0.088 56.115 56.048 -0.034 0.000 1.146 84 H CB 0.027 29.758 29.762 -0.051 0.000 1.382 84 H HN -0.002 nan 8.280 nan 0.000 0.577 85 L N 1.375 122.374 121.223 -0.374 0.000 2.371 85 L HA 0.472 4.812 4.340 0.000 0.000 0.262 85 L C -0.548 176.237 176.870 -0.143 0.000 1.006 85 L CA -1.107 53.556 54.840 -0.295 0.000 0.818 85 L CB 2.654 44.457 42.059 -0.427 0.000 1.354 85 L HN 0.120 nan 8.230 nan 0.000 0.415 86 K N 0.512 120.863 120.400 -0.082 0.000 2.509 86 K HA 0.674 4.994 4.320 0.000 0.000 0.266 86 K C -3.046 173.544 176.600 -0.017 0.000 0.987 86 K CA -2.074 54.188 56.287 -0.041 0.000 0.868 86 K CB 1.903 34.389 32.500 -0.024 0.000 1.421 86 K HN 0.056 nan 8.250 nan 0.000 0.444 87 P HA -0.007 nan 4.420 nan 0.000 0.264 87 P C 0.519 177.837 177.300 0.030 0.000 1.183 87 P CA 1.661 64.774 63.100 0.021 0.000 0.763 87 P CB 0.540 32.253 31.700 0.021 0.000 0.807 88 G N 1.795 110.626 108.800 0.052 0.000 2.234 88 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 88 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 88 G C -0.071 174.864 174.900 0.058 0.000 0.997 88 G CA -0.328 44.809 45.100 0.060 0.000 0.623 88 G HN 0.510 nan 8.290 nan 0.000 0.514 89 D N 1.386 121.809 120.400 0.039 0.000 2.425 89 D HA 0.393 5.033 4.640 0.000 0.000 0.247 89 D C 0.997 177.330 176.300 0.055 0.000 1.147 89 D CA 0.162 54.177 54.000 0.025 0.000 0.879 89 D CB 0.488 41.286 40.800 -0.003 0.000 1.179 89 D HN 0.421 nan 8.370 nan 0.000 0.456 90 R N 1.088 121.599 120.500 0.018 0.000 2.265 90 R HA 0.436 4.777 4.340 0.000 0.000 0.314 90 R C -0.114 176.191 176.300 0.009 0.000 1.053 90 R CA -0.655 55.445 56.100 0.000 0.000 0.931 90 R CB 0.934 31.054 30.300 -0.300 0.000 1.024 90 R HN 0.255 nan 8.270 nan 0.000 0.457 91 V N -0.927 119.051 119.914 0.106 0.000 3.040 91 V HA 0.896 5.016 4.120 0.000 0.000 0.312 91 V C -0.510 175.698 176.094 0.190 0.000 1.115 91 V CA -1.250 61.127 62.300 0.129 0.000 0.998 91 V CB 2.025 33.920 31.823 0.120 0.000 1.042 91 V HN 0.792 nan 8.190 nan 0.000 0.433 92 A N 3.495 126.469 122.820 0.257 0.000 2.312 92 A HA 0.893 5.213 4.320 0.000 0.000 0.326 92 A C -0.467 177.340 177.584 0.372 0.000 1.172 92 A CA -0.715 51.527 52.037 0.342 0.000 0.821 92 A CB 0.575 19.828 19.000 0.422 0.000 1.166 92 A HN 0.918 nan 8.150 nan 0.000 0.493 93 I N 1.608 122.341 120.570 0.271 0.000 2.339 93 I HA 0.237 4.407 4.170 0.000 0.000 0.290 93 I C 0.314 176.376 176.117 -0.092 0.000 0.994 93 I CA -0.151 61.180 61.300 0.052 0.000 1.191 93 I CB 1.616 39.557 38.000 -0.098 0.000 1.343 93 I HN 0.794 nan 8.210 nan 0.000 0.458 94 E N 9.244 129.214 120.200 -0.384 0.000 2.105 94 E HA 0.212 4.563 4.350 0.000 0.000 0.285 94 E C -1.614 174.841 176.600 -0.240 0.000 1.055 94 E CA -1.817 54.049 56.400 -0.889 0.000 0.843 94 E CB 1.107 30.210 29.700 -0.996 0.000 1.067 94 E HN 0.351 nan 8.360 nan 0.000 0.398 95 P HA -0.108 nan 4.420 nan 0.000 0.218 95 P C 0.463 177.557 177.300 -0.344 0.000 1.148 95 P CA 0.681 63.554 63.100 -0.378 0.000 0.822 95 P CB 0.147 31.377 31.700 -0.784 0.000 0.784 96 G N 0.235 108.960 108.800 -0.124 0.000 2.350 96 G HA2 0.485 4.445 3.960 0.000 0.000 0.306 96 G HA3 0.485 4.445 3.960 0.000 0.000 0.306 96 G C -0.659 174.079 174.900 -0.269 0.000 1.094 96 G CA -0.117 45.063 45.100 0.133 0.000 0.953 96 G HN 0.331 nan 8.290 nan 0.000 0.420 97 A N 5.204 127.860 122.820 -0.273 0.000 2.332 97 A HA 0.794 5.114 4.320 0.000 0.000 0.300 97 A C -2.646 174.746 177.584 -0.319 0.000 1.153 97 A CA -1.547 50.005 52.037 -0.808 0.000 0.764 97 A CB 1.748 20.329 19.000 -0.699 0.000 1.174 97 A HN 0.473 nan 8.150 nan 0.000 0.467 98 P HA 0.138 nan 4.420 nan 0.000 0.266 98 P C 0.546 177.841 177.300 -0.009 0.000 1.195 98 P CA 0.035 63.119 63.100 -0.026 0.000 0.768 98 P CB 0.623 32.356 31.700 0.054 0.000 0.838 99 R N 1.587 122.114 120.500 0.045 0.000 2.173 99 R HA 0.039 4.379 4.340 0.000 0.000 0.208 99 R C 0.661 176.984 176.300 0.038 0.000 1.035 99 R CA 0.818 56.937 56.100 0.031 0.000 1.004 99 R CB 0.263 30.598 30.300 0.058 0.000 0.917 99 R HN 0.657 nan 8.270 nan 0.000 0.462 100 E N -0.311 119.928 120.200 0.065 0.000 2.383 100 E HA 0.158 4.508 4.350 0.000 0.000 0.275 100 E C -1.269 175.387 176.600 0.093 0.000 0.918 100 E CA -0.896 55.545 56.400 0.068 0.000 0.764 100 E CB 0.926 30.666 29.700 0.067 0.000 1.252 100 E HN -0.264 nan 8.360 nan 0.000 0.449 101 N N 2.403 121.151 118.700 0.080 0.000 3.050 101 N HA 0.043 4.783 4.740 0.000 0.000 0.289 101 N C -1.142 174.424 175.510 0.093 0.000 1.209 101 N CA -0.137 52.969 53.050 0.093 0.000 1.154 101 N CB -0.205 38.323 38.487 0.067 0.000 1.444 101 N HN 0.535 nan 8.380 nan 0.000 0.529 102 D N -0.538 119.939 120.400 0.128 0.000 2.447 102 D HA 0.003 4.643 4.640 0.000 0.000 0.265 102 D C 1.224 177.568 176.300 0.073 0.000 1.250 102 D CA -0.298 53.771 54.000 0.114 0.000 1.046 102 D CB 0.279 41.194 40.800 0.190 0.000 1.095 102 D HN 0.464 nan 8.370 nan 0.000 0.555 103 E N -0.695 119.479 120.200 -0.043 0.000 2.118 103 E HA -0.229 4.122 4.350 0.000 0.000 0.195 103 E C 1.856 178.352 176.600 -0.174 0.000 0.992 103 E CA 1.046 57.342 56.400 -0.174 0.000 0.804 103 E CB -0.665 28.821 29.700 -0.356 0.000 0.741 103 E HN 0.465 nan 8.360 nan 0.000 0.458 104 F N 1.323 121.324 119.950 0.085 0.000 2.146 104 F HA -0.145 4.382 4.527 0.000 0.000 0.298 104 F C 2.615 178.501 175.800 0.145 0.000 1.096 104 F CA 0.900 58.962 58.000 0.102 0.000 1.275 104 F CB -0.538 38.524 39.000 0.104 0.000 1.008 104 F HN 0.158 nan 8.300 nan 0.000 0.480 105 C N 0.383 119.887 119.300 0.341 0.000 2.453 105 C HA -0.145 4.315 4.460 0.000 0.000 0.277 105 C C 2.629 177.755 174.990 0.226 0.000 1.262 105 C CA 0.815 60.025 59.018 0.321 0.000 1.718 105 C CB -0.933 26.968 27.740 0.268 0.000 2.031 105 C HN 0.409 nan 8.230 nan 0.000 0.480 106 K N 0.521 121.008 120.400 0.144 0.000 2.097 106 K HA -0.073 4.247 4.320 0.000 0.000 0.206 106 K C 1.721 178.376 176.600 0.092 0.000 1.049 106 K CA 1.326 57.671 56.287 0.097 0.000 0.933 106 K CB -0.214 32.316 32.500 0.050 0.000 0.717 106 K HN 0.541 nan 8.250 nan 0.000 0.442 107 M N -0.408 119.244 119.600 0.087 0.000 2.618 107 M HA 0.058 4.538 4.480 0.000 0.000 0.240 107 M C 0.703 177.075 176.300 0.120 0.000 1.123 107 M CA 0.638 55.985 55.300 0.078 0.000 1.060 107 M CB 0.584 33.207 32.600 0.039 0.000 1.535 107 M HN 0.452 nan 8.290 nan 0.000 0.507 108 G N 1.621 110.522 108.800 0.170 0.000 2.141 108 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 108 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 108 G C 0.193 175.192 174.900 0.167 0.000 0.982 108 G CA -0.302 44.913 45.100 0.192 0.000 0.662 108 G HN 0.514 nan 8.290 nan 0.000 0.527 109 R N 0.043 120.653 120.500 0.184 0.000 2.881 109 R HA 0.317 4.658 4.340 0.000 0.000 0.331 109 R C 1.512 177.897 176.300 0.141 0.000 1.207 109 R CA -0.177 55.991 56.100 0.113 0.000 1.265 109 R CB -0.258 30.158 30.300 0.194 0.000 1.351 109 R HN 0.553 nan 8.270 nan 0.000 0.613 110 Y N 0.262 120.707 120.300 0.241 0.000 2.384 110 Y HA -0.224 4.326 4.550 0.000 0.000 0.289 110 Y C 1.803 177.801 175.900 0.164 0.000 1.152 110 Y CA 1.135 59.371 58.100 0.227 0.000 1.258 110 Y CB -0.584 38.027 38.460 0.251 0.000 0.979 110 Y HN 0.179 nan 8.280 nan 0.000 0.549 111 N N 1.706 120.337 118.700 -0.115 0.000 2.364 111 N HA -0.176 4.564 4.740 0.000 0.000 0.183 111 N C 1.189 176.768 175.510 0.115 0.000 1.022 111 N CA 1.604 54.649 53.050 -0.009 0.000 0.883 111 N CB -0.755 37.604 38.487 -0.213 0.000 0.965 111 N HN 0.566 nan 8.380 nan 0.000 0.438 112 L N 0.239 121.469 121.223 0.013 0.000 2.592 112 L HA 0.145 4.486 4.340 0.000 0.000 0.227 112 L C 0.963 177.529 176.870 -0.508 0.000 1.127 112 L CA -0.270 54.424 54.840 -0.243 0.000 0.884 112 L CB -0.140 41.698 42.059 -0.368 0.000 1.065 112 L HN 0.015 nan 8.230 nan 0.000 0.457 113 S N 1.022 116.648 115.700 -0.122 0.000 2.555 113 S HA 0.069 4.539 4.470 0.000 0.000 0.293 113 S C -1.249 173.325 174.600 -0.045 0.000 1.248 113 S CA -1.127 57.072 58.200 -0.003 0.000 1.096 113 S CB 0.801 64.122 63.200 0.201 0.000 0.881 113 S HN -0.002 nan 8.310 nan 0.000 0.498 114 P HA -0.094 nan 4.420 nan 0.000 0.216 114 P C 0.944 178.263 177.300 0.032 0.000 1.150 114 P CA 1.097 64.170 63.100 -0.045 0.000 0.843 114 P CB 0.031 31.725 31.700 -0.010 0.000 0.787 115 S N -1.928 113.815 115.700 0.072 0.000 2.622 115 S HA 0.153 4.623 4.470 0.000 0.000 0.236 115 S C 0.523 175.193 174.600 0.117 0.000 0.956 115 S CA -0.644 57.608 58.200 0.087 0.000 0.971 115 S CB -1.206 62.045 63.200 0.084 0.000 0.782 115 S HN 0.047 nan 8.310 nan 0.000 0.468 116 I N 2.214 122.862 120.570 0.129 0.000 2.752 116 I HA 0.252 4.423 4.170 0.000 0.000 0.287 116 I C -0.074 176.164 176.117 0.201 0.000 1.188 116 I CA -0.671 60.724 61.300 0.160 0.000 1.427 116 I CB 0.485 38.592 38.000 0.179 0.000 1.365 116 I HN 0.394 nan 8.210 nan 0.000 0.585 117 F N 8.313 128.295 119.950 0.054 0.000 2.396 117 F HA 0.449 4.976 4.527 0.000 0.000 0.343 117 F C -1.344 174.545 175.800 0.148 0.000 1.104 117 F CA -0.413 57.630 58.000 0.073 0.000 1.161 117 F CB 0.847 39.839 39.000 -0.013 0.000 1.146 117 F HN 0.340 nan 8.300 nan 0.000 0.522 118 F N 6.416 125.902 119.950 -0.773 0.000 2.617 118 F HA 0.375 4.902 4.527 0.000 0.000 0.325 118 F C -0.657 174.753 175.800 -0.650 0.000 1.179 118 F CA -1.063 56.626 58.000 -0.518 0.000 0.965 118 F CB 0.519 39.364 39.000 -0.259 0.000 1.232 118 F HN 0.589 nan 8.300 nan 0.000 0.461 119 C N 5.043 123.878 119.300 -0.774 0.000 2.378 119 C HA 0.355 4.815 4.460 0.000 0.000 0.395 119 C C 1.383 176.280 174.990 -0.156 0.000 1.476 119 C CA 0.960 59.751 59.018 -0.378 0.000 1.541 119 C CB -0.865 26.718 27.740 -0.262 0.000 2.524 119 C HN 1.359 nan 8.230 nan 0.000 0.595 120 A N 2.942 125.699 122.820 -0.104 0.000 2.861 120 A HA -0.185 4.135 4.320 0.000 0.000 0.261 120 A C 0.434 177.927 177.584 -0.151 0.000 1.351 120 A CA 1.504 53.501 52.037 -0.066 0.000 0.904 120 A CB -2.151 16.910 19.000 0.101 0.000 1.076 120 A HN 0.923 nan 8.150 nan 0.000 0.729 121 T N 2.805 117.293 114.554 -0.110 0.000 2.809 121 T HA 0.538 4.888 4.350 0.000 0.000 0.296 121 T C -2.467 172.181 174.700 -0.088 0.000 1.015 121 T CA -0.835 61.198 62.100 -0.112 0.000 0.954 121 T CB 1.914 70.766 68.868 -0.026 0.000 0.950 121 T HN 0.347 nan 8.240 nan 0.000 0.450 122 P HA 0.030 nan 4.420 nan 0.000 0.263 122 P C -2.192 175.147 177.300 0.065 0.000 1.168 122 P CA -0.739 62.331 63.100 -0.050 0.000 0.759 122 P CB 0.316 31.989 31.700 -0.046 0.000 0.782 123 P HA 0.146 nan 4.420 nan 0.000 0.254 123 P C -0.601 176.714 177.300 0.024 0.000 1.494 123 P CA 0.099 63.211 63.100 0.020 0.000 0.961 123 P CB 0.384 32.106 31.700 0.038 0.000 1.493 124 D N 1.136 121.520 120.400 -0.027 0.000 2.295 124 D HA 0.139 4.780 4.640 0.000 0.000 0.248 124 D C 0.145 176.424 176.300 -0.034 0.000 1.154 124 D CA 0.115 54.084 54.000 -0.052 0.000 0.857 124 D CB 0.952 41.469 40.800 -0.472 0.000 1.117 124 D HN 0.004 nan 8.370 nan 0.000 0.468 125 D N 1.075 121.549 120.400 0.124 0.000 2.424 125 D HA 0.219 4.859 4.640 0.000 0.000 0.244 125 D C 0.979 177.354 176.300 0.124 0.000 1.134 125 D CA 0.112 54.179 54.000 0.111 0.000 0.881 125 D CB 1.166 42.068 40.800 0.170 0.000 1.191 125 D HN 0.345 nan 8.370 nan 0.000 0.445 126 G N 0.825 109.623 108.800 -0.004 0.000 2.508 126 G HA2 0.103 4.063 3.960 0.000 0.000 0.278 126 G HA3 0.103 4.063 3.960 0.000 0.000 0.278 126 G C 0.536 175.295 174.900 -0.235 0.000 1.389 126 G CA -0.604 44.442 45.100 -0.091 0.000 1.050 126 G HN 0.679 nan 8.290 nan 0.000 0.522 127 N N -0.986 117.462 118.700 -0.420 0.000 2.282 127 N HA 0.101 4.841 4.740 0.000 0.000 0.240 127 N C -0.020 175.326 175.510 -0.274 0.000 1.182 127 N CA -0.315 52.393 53.050 -0.570 0.000 0.874 127 N CB 0.578 38.430 38.487 -1.058 0.000 1.126 127 N HN 0.171 nan 8.380 nan 0.000 0.516 128 L N 2.518 123.632 121.223 -0.183 0.000 2.384 128 L HA 0.269 4.609 4.340 0.000 0.000 0.258 128 L C -0.272 176.518 176.870 -0.134 0.000 1.266 128 L CA -0.338 54.424 54.840 -0.129 0.000 1.162 128 L CB -0.492 41.517 42.059 -0.082 0.000 1.375 128 L HN 0.541 nan 8.230 nan 0.000 0.420 129 C N -0.102 119.122 119.300 -0.126 0.000 3.260 129 C HA 0.446 4.906 4.460 0.000 0.000 0.366 129 C C 1.294 176.211 174.990 -0.122 0.000 1.537 129 C CA -1.006 57.949 59.018 -0.105 0.000 1.160 129 C CB 1.687 29.375 27.740 -0.085 0.000 1.760 129 C HN 0.505 nan 8.230 nan 0.000 0.432 130 R N 0.147 120.579 120.500 -0.113 0.000 2.057 130 R HA 0.310 4.650 4.340 0.000 0.000 0.224 130 R C -0.380 175.564 176.300 -0.594 0.000 1.136 130 R CA 1.263 57.166 56.100 -0.327 0.000 0.968 130 R CB -0.517 29.659 30.300 -0.207 0.000 0.863 130 R HN 0.722 nan 8.270 nan 0.000 0.433 131 F N -0.519 119.467 119.950 0.061 0.000 2.540 131 F HA 0.365 4.892 4.527 0.000 0.000 0.317 131 F C -0.601 175.293 175.800 0.158 0.000 1.104 131 F CA -1.264 56.789 58.000 0.089 0.000 0.913 131 F CB 1.704 40.739 39.000 0.059 0.000 1.170 131 F HN -0.139 nan 8.300 nan 0.000 0.450 132 Y N 3.533 123.930 120.300 0.163 0.000 2.470 132 Y HA 0.476 5.026 4.550 0.000 0.000 0.341 132 Y C -1.232 174.736 175.900 0.113 0.000 1.021 132 Y CA -1.432 56.734 58.100 0.110 0.000 1.025 132 Y CB 1.588 40.079 38.460 0.052 0.000 1.266 132 Y HN 0.640 nan 8.280 nan 0.000 0.448 133 K N 3.703 123.771 120.400 -0.553 0.000 2.123 133 K HA 0.679 4.999 4.320 0.000 0.000 0.259 133 K C -1.774 174.428 176.600 -0.664 0.000 0.960 133 K CA -0.710 55.327 56.287 -0.416 0.000 0.872 133 K CB 2.212 34.566 32.500 -0.244 0.000 1.079 133 K HN 0.833 nan 8.250 nan 0.000 0.440 134 H N -0.082 118.738 119.070 -0.417 0.000 3.046 134 H HA 0.200 4.756 4.556 0.000 0.000 0.361 134 H C -1.375 173.857 175.328 -0.160 0.000 1.235 134 H CA -0.735 55.132 56.048 -0.302 0.000 1.146 134 H CB 1.685 31.427 29.762 -0.033 0.000 1.859 134 H HN 0.810 nan 8.280 nan 0.000 0.548 135 N N 1.897 120.314 118.700 -0.471 0.000 2.411 135 N HA -0.031 4.709 4.740 0.000 0.000 0.261 135 N C 0.825 176.326 175.510 -0.015 0.000 1.248 135 N CA 0.785 53.706 53.050 -0.214 0.000 0.885 135 N CB 1.076 39.447 38.487 -0.194 0.000 1.062 135 N HN 0.732 nan 8.380 nan 0.000 0.471 136 A N 4.434 127.255 122.820 0.002 0.000 1.978 136 A HA -0.127 4.193 4.320 0.000 0.000 0.220 136 A C 2.116 179.749 177.584 0.082 0.000 1.170 136 A CA 1.850 53.916 52.037 0.049 0.000 0.636 136 A CB -0.651 18.400 19.000 0.084 0.000 0.810 136 A HN 0.828 nan 8.150 nan 0.000 0.448 137 A N -1.715 121.078 122.820 -0.045 0.000 2.067 137 A HA 0.118 4.438 4.320 0.000 0.000 0.219 137 A C 1.256 178.401 177.584 -0.732 0.000 1.158 137 A CA 0.903 52.720 52.037 -0.366 0.000 0.661 137 A CB -0.537 18.218 19.000 -0.409 0.000 0.801 137 A HN 0.469 nan 8.150 nan 0.000 0.452 138 F N -1.079 118.718 119.950 -0.254 0.000 2.750 138 F HA 0.267 4.794 4.527 0.000 0.000 0.297 138 F C 0.075 175.750 175.800 -0.207 0.000 1.138 138 F CA -0.526 57.321 58.000 -0.256 0.000 1.346 138 F CB 0.341 39.316 39.000 -0.041 0.000 0.965 138 F HN -0.001 nan 8.300 nan 0.000 0.514 139 C N 0.323 119.467 119.300 -0.260 0.000 2.340 139 C HA 0.558 5.018 4.460 0.000 0.000 0.323 139 C C -0.695 174.143 174.990 -0.254 0.000 1.260 139 C CA -1.046 57.926 59.018 -0.077 0.000 1.464 139 C CB -0.383 27.373 27.740 0.026 0.000 2.156 139 C HN 0.244 nan 8.230 nan 0.000 0.476 140 Y N 2.301 122.671 120.300 0.118 0.000 2.364 140 Y HA 0.438 4.988 4.550 0.000 0.000 0.340 140 Y C 0.655 176.617 175.900 0.102 0.000 0.975 140 Y CA -1.007 57.172 58.100 0.132 0.000 1.089 140 Y CB 1.019 39.596 38.460 0.196 0.000 1.192 140 Y HN 0.570 nan 8.280 nan 0.000 0.454 141 K N 3.429 123.944 120.400 0.191 0.000 2.401 141 K HA 0.341 4.661 4.320 0.000 0.000 0.278 141 K C -1.047 175.604 176.600 0.085 0.000 1.018 141 K CA -0.150 56.196 56.287 0.099 0.000 0.981 141 K CB 0.619 33.153 32.500 0.057 0.000 0.933 141 K HN 0.667 nan 8.250 nan 0.000 0.477 142 L N 4.134 125.365 121.223 0.013 0.000 2.307 142 L HA 0.353 4.693 4.340 0.000 0.000 0.282 142 L C -2.120 174.709 176.870 -0.068 0.000 1.051 142 L CA -2.581 52.234 54.840 -0.041 0.000 0.804 142 L CB 1.334 43.314 42.059 -0.132 0.000 1.197 142 L HN 0.522 nan 8.230 nan 0.000 0.431 143 P HA 0.070 nan 4.420 nan 0.000 0.272 143 P C -0.224 177.021 177.300 -0.090 0.000 1.230 143 P CA -0.348 62.718 63.100 -0.056 0.000 0.788 143 P CB 0.653 32.327 31.700 -0.042 0.000 0.949 144 D N 0.571 120.925 120.400 -0.076 0.000 2.221 144 D HA -0.142 4.498 4.640 0.000 0.000 0.204 144 D C 1.129 177.375 176.300 -0.089 0.000 0.982 144 D CA 1.250 55.198 54.000 -0.088 0.000 0.857 144 D CB -0.525 40.241 40.800 -0.057 0.000 0.934 144 D HN 0.460 nan 8.370 nan 0.000 0.475 145 N N 0.393 119.050 118.700 -0.071 0.000 2.362 145 N HA -0.038 4.702 4.740 0.000 0.000 0.204 145 N C -0.577 174.889 175.510 -0.074 0.000 1.166 145 N CA 0.011 53.023 53.050 -0.063 0.000 0.831 145 N CB 0.297 38.757 38.487 -0.045 0.000 1.008 145 N HN -0.100 nan 8.380 nan 0.000 0.472 146 V N 1.337 121.188 119.914 -0.104 0.000 2.444 146 V HA 0.287 4.407 4.120 0.000 0.000 0.294 146 V C 0.503 176.496 176.094 -0.168 0.000 1.022 146 V CA -0.857 61.375 62.300 -0.113 0.000 0.850 146 V CB 1.314 33.074 31.823 -0.105 0.000 0.992 146 V HN 0.384 nan 8.190 nan 0.000 0.426 147 T N 1.135 115.612 114.554 -0.129 0.000 2.766 147 T HA 0.300 4.650 4.350 0.000 0.000 0.295 147 T C 1.014 175.621 174.700 -0.156 0.000 1.024 147 T CA 0.146 62.162 62.100 -0.139 0.000 1.018 147 T CB 0.479 69.329 68.868 -0.030 0.000 1.002 147 T HN 0.281 nan 8.240 nan 0.000 0.532 148 F N 0.367 120.227 119.950 -0.149 0.000 2.134 148 F HA 0.024 4.551 4.527 0.000 0.000 0.299 148 F C 2.808 178.574 175.800 -0.057 0.000 1.097 148 F CA 1.500 59.391 58.000 -0.182 0.000 1.264 148 F CB -0.284 38.403 39.000 -0.522 0.000 1.001 148 F HN 0.703 nan 8.300 nan 0.000 0.479 149 E N -0.029 120.275 120.200 0.173 0.000 2.106 149 E HA -0.202 4.148 4.350 0.000 0.000 0.192 149 E C 2.003 178.634 176.600 0.051 0.000 0.984 149 E CA 1.159 57.628 56.400 0.115 0.000 0.806 149 E CB -0.201 29.557 29.700 0.097 0.000 0.750 149 E HN 0.534 nan 8.360 nan 0.000 0.458 150 E N 0.084 120.293 120.200 0.015 0.000 2.072 150 E HA -0.133 4.217 4.350 0.000 0.000 0.191 150 E C 2.207 178.784 176.600 -0.038 0.000 0.985 150 E CA 0.840 57.224 56.400 -0.028 0.000 0.801 150 E CB -0.169 29.501 29.700 -0.051 0.000 0.750 150 E HN 0.298 nan 8.360 nan 0.000 0.452 151 G N 1.149 109.941 108.800 -0.013 0.000 2.422 151 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 151 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 151 G C 1.659 176.593 174.900 0.057 0.000 1.146 151 G CA 0.878 45.987 45.100 0.016 0.000 0.769 151 G HN 0.344 nan 8.290 nan 0.000 0.547 152 A N 0.448 123.313 122.820 0.074 0.000 1.930 152 A HA 0.197 4.517 4.320 0.000 0.000 0.217 152 A C 2.304 179.898 177.584 0.017 0.000 1.175 152 A CA 0.898 52.978 52.037 0.071 0.000 0.627 152 A CB -0.316 18.728 19.000 0.073 0.000 0.815 152 A HN 0.341 nan 8.150 nan 0.000 0.443 153 L N -0.246 120.967 121.223 -0.016 0.000 2.551 153 L HA -0.039 4.302 4.340 0.000 0.000 0.228 153 L C 1.976 178.763 176.870 -0.139 0.000 1.153 153 L CA 0.260 55.069 54.840 -0.052 0.000 0.851 153 L CB -0.367 41.667 42.059 -0.042 0.000 0.959 153 L HN 0.384 nan 8.230 nan 0.000 0.451 154 I N -0.495 119.943 120.570 -0.219 0.000 2.361 154 I HA -0.238 3.932 4.170 0.000 0.000 0.251 154 I C 2.671 178.384 176.117 -0.673 0.000 1.133 154 I CA 0.872 61.865 61.300 -0.512 0.000 1.413 154 I CB -0.209 37.343 38.000 -0.747 0.000 1.073 154 I HN 0.340 nan 8.210 nan 0.000 0.424 155 E N 1.789 121.810 120.200 -0.298 0.000 2.017 155 E HA -0.193 4.158 4.350 0.000 0.000 0.193 155 E C -0.514 176.064 176.600 -0.037 0.000 0.997 155 E CA 1.833 58.189 56.400 -0.075 0.000 0.804 155 E CB -1.158 28.698 29.700 0.259 0.000 0.757 155 E HN 0.293 nan 8.360 nan 0.000 0.448 156 P HA -0.124 nan 4.420 nan 0.000 0.217 156 P C 1.935 179.229 177.300 -0.010 0.000 1.151 156 P CA 0.802 63.938 63.100 0.059 0.000 0.828 156 P CB -0.159 31.573 31.700 0.053 0.000 0.788 157 L N 0.429 121.586 121.223 -0.111 0.000 2.083 157 L HA -0.088 4.252 4.340 0.000 0.000 0.209 157 L C 2.315 179.095 176.870 -0.151 0.000 1.083 157 L CA 1.916 56.676 54.840 -0.132 0.000 0.752 157 L CB -1.422 40.522 42.059 -0.192 0.000 0.899 157 L HN -0.156 nan 8.230 nan 0.000 0.433 158 S N -1.309 114.217 115.700 -0.290 0.000 2.419 158 S HA -0.127 4.343 4.470 0.000 0.000 0.233 158 S C 1.933 176.594 174.600 0.102 0.000 1.016 158 S CA 1.215 59.249 58.200 -0.277 0.000 0.974 158 S CB -0.318 62.395 63.200 -0.812 0.000 0.786 158 S HN 0.364 nan 8.310 nan 0.000 0.492 159 V N 1.445 121.485 119.914 0.211 0.000 2.427 159 V HA -0.119 4.001 4.120 0.000 0.000 0.248 159 V C 2.573 178.774 176.094 0.178 0.000 1.051 159 V CA 1.897 64.373 62.300 0.294 0.000 1.048 159 V CB -1.348 30.609 31.823 0.223 0.000 0.666 159 V HN 0.576 nan 8.190 nan 0.000 0.456 160 G N -0.287 108.569 108.800 0.094 0.000 2.408 160 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 160 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 160 G C 1.576 176.511 174.900 0.057 0.000 1.150 160 G CA 0.766 45.901 45.100 0.058 0.000 0.776 160 G HN 0.471 nan 8.290 nan 0.000 0.542 161 I N -0.085 120.515 120.570 0.051 0.000 2.179 161 I HA -0.173 3.998 4.170 0.000 0.000 0.242 161 I C 2.527 178.714 176.117 0.117 0.000 1.088 161 I CA 1.473 62.803 61.300 0.050 0.000 1.357 161 I CB -0.335 37.670 38.000 0.009 0.000 1.051 161 I HN 0.184 nan 8.210 nan 0.000 0.409 162 H N 1.167 120.283 119.070 0.077 0.000 2.353 162 H HA -0.125 4.432 4.556 0.000 0.000 0.300 162 H C 2.150 177.518 175.328 0.068 0.000 1.090 162 H CA 1.764 57.870 56.048 0.098 0.000 1.327 162 H CB -0.079 29.781 29.762 0.163 0.000 1.383 162 H HN 0.296 nan 8.280 nan 0.000 0.508 163 A N -0.385 122.471 122.820 0.059 0.000 1.877 163 A HA -0.190 4.130 4.320 0.000 0.000 0.216 163 A C 2.768 180.332 177.584 -0.033 0.000 1.186 163 A CA 1.577 53.603 52.037 -0.018 0.000 0.620 163 A CB -1.217 17.805 19.000 0.037 0.000 0.822 163 A HN 0.637 nan 8.150 nan 0.000 0.443 164 C N -1.174 118.127 119.300 0.001 0.000 2.435 164 C HA -0.018 4.442 4.460 0.000 0.000 0.279 164 C C 2.861 177.848 174.990 -0.005 0.000 1.321 164 C CA 0.879 59.901 59.018 0.007 0.000 1.752 164 C CB -1.335 26.416 27.740 0.019 0.000 1.959 164 C HN 0.583 nan 8.230 nan 0.000 0.500 165 R N 0.489 120.975 120.500 -0.023 0.000 2.066 165 R HA -0.050 4.290 4.340 0.000 0.000 0.232 165 R C 2.498 178.762 176.300 -0.060 0.000 1.131 165 R CA 1.038 57.122 56.100 -0.027 0.000 0.955 165 R CB -0.272 30.022 30.300 -0.011 0.000 0.851 165 R HN 0.529 nan 8.270 nan 0.000 0.432 166 R N -0.268 120.146 120.500 -0.143 0.000 2.120 166 R HA -0.076 4.264 4.340 0.000 0.000 0.234 166 R C 2.144 178.409 176.300 -0.059 0.000 1.123 166 R CA 1.410 57.426 56.100 -0.139 0.000 0.975 166 R CB -0.355 29.806 30.300 -0.231 0.000 0.866 166 R HN 0.336 nan 8.270 nan 0.000 0.446 167 G N -0.533 108.245 108.800 -0.036 0.000 2.623 167 G HA2 0.071 4.031 3.960 0.000 0.000 0.214 167 G HA3 0.071 4.031 3.960 0.000 0.000 0.214 167 G C 0.894 175.815 174.900 0.035 0.000 1.138 167 G CA 0.494 45.592 45.100 -0.002 0.000 0.794 167 G HN 0.462 nan 8.290 nan 0.000 0.535 168 G N -0.645 108.178 108.800 0.038 0.000 2.160 168 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 168 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 168 G C 0.287 175.269 174.900 0.137 0.000 1.022 168 G CA 0.049 45.192 45.100 0.072 0.000 0.741 168 G HN 0.704 nan 8.290 nan 0.000 0.508 169 V N 0.404 120.392 119.914 0.123 0.000 2.617 169 V HA 0.527 4.648 4.120 0.000 0.000 0.304 169 V C 0.978 177.064 176.094 -0.014 0.000 1.040 169 V CA 1.483 63.892 62.300 0.181 0.000 1.149 169 V CB 1.164 33.051 31.823 0.107 0.000 0.914 169 V HN 0.692 nan 8.190 nan 0.000 0.487 170 T N 4.014 118.401 114.554 -0.278 0.000 2.645 170 T HA 0.432 4.782 4.350 0.000 0.000 0.300 170 T C -0.953 173.529 174.700 -0.363 0.000 1.210 170 T CA -0.827 61.071 62.100 -0.338 0.000 1.034 170 T CB 0.998 69.667 68.868 -0.331 0.000 1.537 170 T HN 0.477 nan 8.240 nan 0.000 0.492 171 L N 2.388 123.475 121.223 -0.227 0.000 2.667 171 L HA 0.354 4.694 4.340 0.000 0.000 0.278 171 L C 1.562 178.360 176.870 -0.119 0.000 1.217 171 L CA 2.497 57.256 54.840 -0.135 0.000 0.935 171 L CB -0.278 41.727 42.059 -0.090 0.000 1.193 171 L HN 1.095 nan 8.230 nan 0.000 0.493 172 G N 2.145 110.923 108.800 -0.037 0.000 2.205 172 G HA2 -0.307 3.654 3.960 0.000 0.000 0.261 172 G HA3 -0.307 3.654 3.960 0.000 0.000 0.261 172 G C 0.563 175.530 174.900 0.112 0.000 0.980 172 G CA 0.435 45.549 45.100 0.024 0.000 0.632 172 G HN 0.827 nan 8.290 nan 0.000 0.533 173 H N 0.903 119.973 119.070 0.001 0.000 2.852 173 H HA 0.339 4.895 4.556 0.000 0.000 0.362 173 H C 0.128 175.457 175.328 0.002 0.000 1.122 173 H CA 0.035 56.084 56.048 0.001 0.000 1.419 173 H CB 0.500 30.263 29.762 0.001 0.000 1.401 173 H HN -0.044 nan 8.280 nan 0.000 0.609 174 K N 2.781 123.230 120.400 0.082 0.000 2.293 174 K HA 0.298 4.618 4.320 0.000 0.000 0.267 174 K C -1.070 175.530 176.600 -0.001 0.000 1.010 174 K CA -0.563 55.741 56.287 0.029 0.000 0.875 174 K CB 1.797 34.300 32.500 0.005 0.000 1.106 174 K HN 0.221 nan 8.250 nan 0.000 0.450 175 V N 3.743 123.669 119.914 0.019 0.000 2.555 175 V HA 0.373 4.493 4.120 0.000 0.000 0.302 175 V C -0.561 175.536 176.094 0.005 0.000 1.038 175 V CA -1.164 61.141 62.300 0.009 0.000 0.887 175 V CB 1.892 33.736 31.823 0.033 0.000 0.991 175 V HN 0.551 nan 8.190 nan 0.000 0.434 176 L N 6.220 127.442 121.223 -0.002 0.000 2.272 176 L HA 0.703 5.043 4.340 0.000 0.000 0.289 176 L C -0.570 176.302 176.870 0.004 0.000 1.032 176 L CA 0.110 54.951 54.840 0.002 0.000 0.810 176 L CB 1.579 43.639 42.059 0.001 0.000 1.205 176 L HN 0.442 nan 8.230 nan 0.000 0.422 177 V N 4.968 124.886 119.914 0.007 0.000 2.378 177 V HA 0.305 4.425 4.120 0.000 0.000 0.288 177 V C -0.381 175.718 176.094 0.008 0.000 1.016 177 V CA -0.556 61.749 62.300 0.008 0.000 0.840 177 V CB 1.190 33.020 31.823 0.010 0.000 0.994 177 V HN 0.890 nan 8.190 nan 0.000 0.431 178 C N 4.523 123.827 119.300 0.007 0.000 2.281 178 C HA 0.805 5.265 4.460 0.000 0.000 0.336 178 C C 0.928 175.922 174.990 0.008 0.000 1.217 178 C CA -0.172 58.850 59.018 0.007 0.000 1.730 178 C CB -0.784 26.959 27.740 0.005 0.000 2.338 178 C HN 1.328 nan 8.230 nan 0.000 0.521 179 G N 2.542 111.347 108.800 0.008 0.000 3.069 179 G HA2 0.387 4.348 3.960 0.000 0.000 0.686 179 G HA3 0.387 4.348 3.960 0.000 0.000 0.686 179 G C -0.256 174.649 174.900 0.009 0.000 1.161 179 G CA -0.192 44.913 45.100 0.009 0.000 0.804 179 G HN 1.412 nan 8.290 nan 0.000 0.608 180 A N 1.463 124.287 122.820 0.006 0.000 2.701 180 A HA 0.785 5.106 4.320 0.000 0.000 0.297 180 A C 1.345 178.932 177.584 0.005 0.000 1.197 180 A CA 1.123 53.163 52.037 0.005 0.000 0.963 180 A CB -0.134 18.867 19.000 0.001 0.000 1.175 180 A HN 2.162 nan 8.150 nan 0.000 0.531 181 G N 0.250 109.056 108.800 0.010 0.000 2.588 181 G HA2 0.416 4.376 3.960 0.000 0.000 0.278 181 G HA3 0.416 4.376 3.960 0.000 0.000 0.278 181 G C -0.803 174.111 174.900 0.023 0.000 1.307 181 G CA -0.805 44.303 45.100 0.013 0.000 1.016 181 G HN 0.098 nan 8.290 nan 0.000 0.503 182 P HA -0.107 nan 4.420 nan 0.000 0.219 182 P C 1.754 179.079 177.300 0.042 0.000 1.146 182 P CA 0.820 63.944 63.100 0.041 0.000 0.808 182 P CB 0.184 31.923 31.700 0.064 0.000 0.779 183 I N 0.134 120.734 120.570 0.050 0.000 2.286 183 I HA -0.070 4.100 4.170 0.000 0.000 0.245 183 I C 2.696 178.834 176.117 0.035 0.000 1.104 183 I CA 1.694 63.023 61.300 0.049 0.000 1.397 183 I CB -2.182 35.850 38.000 0.054 0.000 1.072 183 I HN 0.014 nan 8.210 nan 0.000 0.417 184 G N 0.593 109.410 108.800 0.028 0.000 2.422 184 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 184 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 184 G C 1.662 176.572 174.900 0.016 0.000 1.140 184 G CA 0.303 45.415 45.100 0.020 0.000 0.775 184 G HN 0.129 nan 8.290 nan 0.000 0.545 185 M N 1.014 120.623 119.600 0.015 0.000 2.067 185 M HA -0.087 4.394 4.480 0.000 0.000 0.260 185 M C 2.951 179.254 176.300 0.006 0.000 1.069 185 M CA 1.487 56.793 55.300 0.009 0.000 1.117 185 M CB -1.110 31.495 32.600 0.009 0.000 1.334 185 M HN 0.271 nan 8.290 nan 0.000 0.407 186 V N -2.988 116.931 119.914 0.009 0.000 2.515 186 V HA -0.142 3.979 4.120 0.000 0.000 0.250 186 V C 2.153 178.249 176.094 0.003 0.000 1.058 186 V CA 1.995 64.295 62.300 -0.000 0.000 1.064 186 V CB -1.854 29.968 31.823 -0.002 0.000 0.675 186 V HN 0.336 nan 8.190 nan 0.000 0.461 187 T N 1.559 116.121 114.554 0.014 0.000 2.746 187 T HA -0.131 4.219 4.350 0.000 0.000 0.267 187 T C 1.854 176.561 174.700 0.011 0.000 1.039 187 T CA 2.143 64.253 62.100 0.017 0.000 1.142 187 T CB -0.418 68.463 68.868 0.022 0.000 0.866 187 T HN 0.500 nan 8.240 nan 0.000 0.444 188 L N 1.128 122.357 121.223 0.009 0.000 2.012 188 L HA -0.007 4.333 4.340 0.000 0.000 0.210 188 L C 2.153 179.024 176.870 0.002 0.000 1.073 188 L CA 1.684 56.528 54.840 0.007 0.000 0.748 188 L CB -0.831 41.231 42.059 0.005 0.000 0.891 188 L HN 0.239 nan 8.230 nan 0.000 0.431 189 L N -1.400 119.821 121.223 -0.003 0.000 2.042 189 L HA -0.217 4.123 4.340 0.000 0.000 0.210 189 L C 2.463 179.326 176.870 -0.012 0.000 1.076 189 L CA 1.260 56.094 54.840 -0.011 0.000 0.749 189 L CB -0.704 41.344 42.059 -0.018 0.000 0.893 189 L HN 0.174 nan 8.230 nan 0.000 0.432 190 V N -0.057 119.850 119.914 -0.011 0.000 2.307 190 V HA -0.260 3.860 4.120 0.000 0.000 0.245 190 V C 2.760 178.852 176.094 -0.002 0.000 1.045 190 V CA 1.717 64.011 62.300 -0.011 0.000 1.024 190 V CB -0.840 30.979 31.823 -0.007 0.000 0.651 190 V HN 0.472 nan 8.190 nan 0.000 0.449 191 A N -0.174 122.650 122.820 0.007 0.000 1.883 191 A HA -0.235 4.085 4.320 0.000 0.000 0.217 191 A C 2.301 179.892 177.584 0.011 0.000 1.186 191 A CA 1.861 53.908 52.037 0.016 0.000 0.624 191 A CB -0.425 18.590 19.000 0.025 0.000 0.822 191 A HN 0.461 nan 8.150 nan 0.000 0.444 192 K N -0.379 120.024 120.400 0.005 0.000 2.057 192 K HA -0.036 4.284 4.320 0.000 0.000 0.206 192 K C 2.235 178.832 176.600 -0.006 0.000 1.050 192 K CA 1.207 57.495 56.287 0.001 0.000 0.935 192 K CB -0.551 31.949 32.500 -0.001 0.000 0.715 192 K HN 0.456 nan 8.250 nan 0.000 0.439 193 A N 1.108 123.922 122.820 -0.010 0.000 2.015 193 A HA -0.067 4.253 4.320 0.000 0.000 0.219 193 A C 1.996 179.570 177.584 -0.017 0.000 1.163 193 A CA 1.137 53.165 52.037 -0.016 0.000 0.646 193 A CB -0.375 18.612 19.000 -0.022 0.000 0.806 193 A HN 0.205 nan 8.150 nan 0.000 0.448 194 M N -1.425 118.166 119.600 -0.014 0.000 2.618 194 M HA 0.157 4.637 4.480 0.000 0.000 0.240 194 M C 1.261 177.543 176.300 -0.030 0.000 1.123 194 M CA 0.830 56.118 55.300 -0.021 0.000 1.060 194 M CB 0.296 32.886 32.600 -0.016 0.000 1.535 194 M HN 0.620 nan 8.290 nan 0.000 0.507 195 G N 0.638 109.426 108.800 -0.020 0.000 2.148 195 G HA2 -0.148 3.812 3.960 0.000 0.000 0.203 195 G HA3 -0.148 3.812 3.960 0.000 0.000 0.203 195 G C 0.129 175.022 174.900 -0.012 0.000 0.993 195 G CA -0.120 44.966 45.100 -0.023 0.000 0.661 195 G HN 0.653 nan 8.290 nan 0.000 0.518 196 A N 0.181 123.006 122.820 0.008 0.000 2.520 196 A HA 0.733 5.053 4.320 0.000 0.000 0.245 196 A C 1.708 179.310 177.584 0.031 0.000 1.072 196 A CA 1.119 53.181 52.037 0.041 0.000 0.761 196 A CB 0.484 19.517 19.000 0.054 0.000 1.004 196 A HN 1.784 nan 8.150 nan 0.000 0.499 197 A N 2.136 124.980 122.820 0.041 0.000 1.929 197 A HA 0.084 4.404 4.320 0.000 0.000 0.216 197 A C 0.993 178.591 177.584 0.024 0.000 1.176 197 A CA 1.223 53.277 52.037 0.028 0.000 0.628 197 A CB -0.067 18.952 19.000 0.032 0.000 0.816 197 A HN 0.840 nan 8.150 nan 0.000 0.444 198 Q N -0.915 118.904 119.800 0.031 0.000 2.309 198 Q HA 0.547 4.887 4.340 0.000 0.000 0.273 198 Q C -1.974 174.040 176.000 0.024 0.000 1.040 198 Q CA -0.489 55.327 55.803 0.022 0.000 0.834 198 Q CB 2.674 31.423 28.738 0.018 0.000 1.345 198 Q HN 0.070 nan 8.270 nan 0.000 0.414 199 V N 2.172 122.096 119.914 0.017 0.000 2.487 199 V HA 0.439 4.559 4.120 0.000 0.000 0.298 199 V C -0.423 175.677 176.094 0.011 0.000 1.028 199 V CA -0.721 61.588 62.300 0.016 0.000 0.860 199 V CB 1.981 33.813 31.823 0.015 0.000 0.991 199 V HN 0.531 nan 8.190 nan 0.000 0.427 200 V N 5.607 125.527 119.914 0.010 0.000 2.398 200 V HA 0.549 4.669 4.120 0.000 0.000 0.286 200 V C -0.184 175.914 176.094 0.007 0.000 1.026 200 V CA -0.561 61.743 62.300 0.007 0.000 0.868 200 V CB 1.804 33.632 31.823 0.007 0.000 0.982 200 V HN 0.601 nan 8.190 nan 0.000 0.443 201 V N 3.986 123.903 119.914 0.006 0.000 2.495 201 V HA 0.672 4.792 4.120 0.000 0.000 0.298 201 V C 0.291 176.388 176.094 0.005 0.000 1.031 201 V CA -0.402 61.901 62.300 0.006 0.000 0.871 201 V CB 2.130 33.957 31.823 0.005 0.000 0.988 201 V HN 1.029 nan 8.190 nan 0.000 0.432 202 T N 0.376 114.934 114.554 0.006 0.000 2.932 202 T HA 0.802 5.152 4.350 0.000 0.000 0.289 202 T C -1.018 173.684 174.700 0.004 0.000 1.039 202 T CA -0.565 61.539 62.100 0.005 0.000 1.024 202 T CB 2.467 71.339 68.868 0.007 0.000 1.090 202 T HN 0.784 nan 8.240 nan 0.000 0.496 203 D N 0.160 120.562 120.400 0.003 0.000 2.807 203 D HA 0.128 4.768 4.640 0.000 0.000 0.279 203 D C 0.325 176.625 176.300 0.001 0.000 1.247 203 D CA -0.553 53.448 54.000 0.002 0.000 0.749 203 D CB 1.496 42.297 40.800 0.001 0.000 1.264 203 D HN 0.552 nan 8.370 nan 0.000 0.421 204 L N 0.435 121.658 121.223 0.000 0.000 2.375 204 L HA 0.108 4.448 4.340 0.000 0.000 0.215 204 L C 1.319 178.188 176.870 -0.002 0.000 1.108 204 L CA 0.546 55.386 54.840 -0.000 0.000 0.830 204 L CB 0.045 42.104 42.059 0.000 0.000 0.959 204 L HN 0.115 nan 8.230 nan 0.000 0.457 205 S N -0.164 115.534 115.700 -0.004 0.000 2.429 205 S HA 0.501 4.971 4.470 0.000 0.000 0.302 205 S C 0.991 175.588 174.600 -0.005 0.000 1.115 205 S CA -0.191 58.006 58.200 -0.006 0.000 1.095 205 S CB 1.834 65.028 63.200 -0.010 0.000 0.987 205 S HN 0.216 nan 8.310 nan 0.000 0.474 206 A N 4.561 127.379 122.820 -0.004 0.000 1.972 206 A HA 0.002 4.322 4.320 0.000 0.000 0.219 206 A C 2.107 179.688 177.584 -0.005 0.000 1.169 206 A CA 2.120 54.155 52.037 -0.004 0.000 0.635 206 A CB -1.309 17.689 19.000 -0.003 0.000 0.810 206 A HN 0.809 nan 8.150 nan 0.000 0.446 207 T N -0.275 114.276 114.554 -0.006 0.000 2.708 207 T HA -0.135 4.215 4.350 0.000 0.000 0.266 207 T C 2.055 176.750 174.700 -0.008 0.000 1.037 207 T CA 1.515 63.611 62.100 -0.007 0.000 1.146 207 T CB -0.227 68.635 68.868 -0.009 0.000 0.865 207 T HN 0.509 nan 8.240 nan 0.000 0.435 208 R N 0.463 120.957 120.500 -0.009 0.000 2.115 208 R HA 0.086 4.426 4.340 0.000 0.000 0.230 208 R C 2.440 178.737 176.300 -0.005 0.000 1.111 208 R CA 0.869 56.963 56.100 -0.009 0.000 0.976 208 R CB -0.477 29.817 30.300 -0.011 0.000 0.870 208 R HN 0.377 nan 8.270 nan 0.000 0.445 209 L N -0.137 121.083 121.223 -0.004 0.000 2.093 209 L HA -0.134 4.206 4.340 0.000 0.000 0.208 209 L C 2.618 179.486 176.870 -0.003 0.000 1.085 209 L CA 0.986 55.825 54.840 -0.002 0.000 0.755 209 L CB -0.430 41.628 42.059 -0.001 0.000 0.904 209 L HN 0.187 nan 8.230 nan 0.000 0.435 210 S N -0.247 115.451 115.700 -0.003 0.000 2.382 210 S HA -0.193 4.277 4.470 0.000 0.000 0.228 210 S C 2.167 176.765 174.600 -0.004 0.000 1.027 210 S CA 1.276 59.474 58.200 -0.004 0.000 0.991 210 S CB -0.057 63.140 63.200 -0.004 0.000 0.823 210 S HN 0.184 nan 8.310 nan 0.000 0.469 211 K N 1.355 121.752 120.400 -0.005 0.000 2.097 211 K HA 0.147 4.468 4.320 0.000 0.000 0.205 211 K C 2.185 178.783 176.600 -0.004 0.000 1.050 211 K CA 1.261 57.545 56.287 -0.005 0.000 0.938 211 K CB -0.960 31.537 32.500 -0.005 0.000 0.718 211 K HN 0.381 nan 8.250 nan 0.000 0.442 212 A N 1.830 124.648 122.820 -0.003 0.000 1.908 212 A HA -0.163 4.157 4.320 0.000 0.000 0.218 212 A C 2.106 179.689 177.584 -0.002 0.000 1.181 212 A CA 1.504 53.541 52.037 -0.001 0.000 0.627 212 A CB -0.325 18.675 19.000 0.000 0.000 0.818 212 A HN 0.179 nan 8.150 nan 0.000 0.445 213 K N -0.142 120.257 120.400 -0.002 0.000 2.032 213 K HA -0.163 4.157 4.320 0.000 0.000 0.209 213 K C 1.859 178.457 176.600 -0.003 0.000 1.048 213 K CA 1.707 57.993 56.287 -0.002 0.000 0.927 213 K CB -0.440 32.059 32.500 -0.002 0.000 0.712 213 K HN 0.695 nan 8.250 nan 0.000 0.441 214 E N 0.548 120.745 120.200 -0.004 0.000 2.118 214 E HA -0.177 4.173 4.350 0.000 0.000 0.195 214 E C 1.774 178.371 176.600 -0.006 0.000 0.992 214 E CA 1.340 57.737 56.400 -0.005 0.000 0.804 214 E CB -0.173 29.523 29.700 -0.006 0.000 0.741 214 E HN 0.474 nan 8.360 nan 0.000 0.458 215 I N -4.399 116.168 120.570 -0.005 0.000 3.875 215 I HA 0.378 4.548 4.170 0.000 0.000 0.329 215 I C 1.140 177.254 176.117 -0.006 0.000 1.295 215 I CA 0.449 61.745 61.300 -0.006 0.000 1.129 215 I CB 0.685 38.681 38.000 -0.007 0.000 1.008 215 I HN 0.102 nan 8.210 nan 0.000 0.413 216 G N 1.131 109.928 108.800 -0.004 0.000 2.318 216 G HA2 -0.083 3.877 3.960 0.000 0.000 0.172 216 G HA3 -0.083 3.877 3.960 0.000 0.000 0.172 216 G C 0.466 175.366 174.900 0.000 0.000 1.002 216 G CA -0.260 44.839 45.100 -0.003 0.000 0.697 216 G HN 0.720 nan 8.290 nan 0.000 0.483 217 A N 0.931 123.751 122.820 0.001 0.000 2.548 217 A HA 0.468 4.788 4.320 0.000 0.000 0.247 217 A C 1.211 178.797 177.584 0.003 0.000 1.067 217 A CA 1.037 53.076 52.037 0.003 0.000 0.757 217 A CB 0.180 19.182 19.000 0.002 0.000 0.996 217 A HN 0.259 nan 8.150 nan 0.000 0.504 218 D N 1.449 121.852 120.400 0.004 0.000 2.194 218 D HA 0.079 4.719 4.640 0.000 0.000 0.204 218 D C 0.253 176.556 176.300 0.004 0.000 0.964 218 D CA 1.302 55.304 54.000 0.004 0.000 0.846 218 D CB 0.103 40.907 40.800 0.007 0.000 0.962 218 D HN 0.525 nan 8.370 nan 0.000 0.490 219 L N 0.009 121.235 121.223 0.004 0.000 2.424 219 L HA 0.416 4.756 4.340 0.000 0.000 0.258 219 L C -0.784 176.088 176.870 0.004 0.000 0.995 219 L CA -1.038 53.804 54.840 0.004 0.000 0.821 219 L CB 2.944 45.006 42.059 0.005 0.000 1.383 219 L HN -0.255 nan 8.230 nan 0.000 0.410 220 V N 0.088 120.004 119.914 0.003 0.000 3.007 220 V HA 0.688 4.808 4.120 0.000 0.000 0.311 220 V C -1.230 174.865 176.094 0.002 0.000 1.120 220 V CA -0.701 61.600 62.300 0.002 0.000 0.980 220 V CB 2.333 34.157 31.823 0.001 0.000 1.033 220 V HN 0.632 nan 8.190 nan 0.000 0.429 221 L N 2.856 124.080 121.223 0.003 0.000 2.404 221 L HA 0.543 4.883 4.340 0.000 0.000 0.272 221 L C -0.399 176.472 176.870 0.002 0.000 0.980 221 L CA -0.349 54.493 54.840 0.002 0.000 0.836 221 L CB 1.970 44.031 42.059 0.004 0.000 1.238 221 L HN 0.959 nan 8.230 nan 0.000 0.408 222 Q N 3.992 123.793 119.800 0.001 0.000 2.288 222 Q HA 0.367 4.707 4.340 0.000 0.000 0.258 222 Q C -0.879 175.122 176.000 0.001 0.000 0.957 222 Q CA -0.567 55.237 55.803 0.001 0.000 0.919 222 Q CB 1.093 29.831 28.738 -0.000 0.000 1.185 222 Q HN 0.410 nan 8.270 nan 0.000 0.408 223 I N 3.465 124.036 120.570 0.002 0.000 2.353 223 I HA 0.138 4.308 4.170 0.000 0.000 0.293 223 I C 0.810 176.928 176.117 0.002 0.000 0.992 223 I CA 0.119 61.421 61.300 0.003 0.000 1.268 223 I CB 0.998 39.000 38.000 0.004 0.000 1.387 223 I HN 0.884 nan 8.210 nan 0.000 0.478 224 S N 6.099 121.800 115.700 0.001 0.000 3.252 224 S HA 0.344 4.815 4.470 0.000 0.000 0.175 224 S C 0.721 175.321 174.600 0.001 0.000 0.799 224 S CA -0.371 57.829 58.200 0.001 0.000 0.985 224 S CB 0.606 63.805 63.200 -0.001 0.000 1.036 224 S HN 0.566 nan 8.310 nan 0.000 0.821 225 K N 1.273 121.673 120.400 0.000 0.000 2.506 225 K HA 0.378 4.698 4.320 0.000 0.000 0.204 225 K C -0.929 175.670 176.600 -0.001 0.000 1.045 225 K CA -0.080 56.207 56.287 0.000 0.000 1.074 225 K CB 0.698 33.197 32.500 -0.001 0.000 0.842 225 K HN 0.370 nan 8.250 nan 0.000 0.514 226 E N 1.699 121.899 120.200 -0.001 0.000 2.422 226 E HA -0.011 4.339 4.350 0.000 0.000 0.260 226 E C 0.294 176.894 176.600 0.000 0.000 1.108 226 E CA -0.026 56.372 56.400 -0.003 0.000 0.943 226 E CB 0.557 30.255 29.700 -0.003 0.000 0.961 226 E HN 0.169 nan 8.360 nan 0.000 0.443 227 S N 1.446 117.143 115.700 -0.006 0.000 2.645 227 S HA 0.222 4.692 4.470 0.000 0.000 0.266 227 S C -1.848 172.761 174.600 0.016 0.000 1.258 227 S CA -1.168 57.032 58.200 0.001 0.000 0.990 227 S CB 1.061 64.249 63.200 -0.019 0.000 0.967 227 S HN 0.203 nan 8.310 nan 0.000 0.556 228 P HA -0.083 nan 4.420 nan 0.000 0.215 228 P C 1.298 178.662 177.300 0.106 0.000 1.153 228 P CA 1.275 64.452 63.100 0.127 0.000 0.853 228 P CB -0.040 31.806 31.700 0.244 0.000 0.788 229 Q N -0.379 119.381 119.800 -0.068 0.000 2.124 229 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 229 Q C 2.048 177.977 176.000 -0.118 0.000 0.977 229 Q CA 1.395 57.039 55.803 -0.265 0.000 0.850 229 Q CB -0.701 27.763 28.738 -0.456 0.000 0.901 229 Q HN 0.407 nan 8.270 nan 0.000 0.429 230 E N -0.127 120.031 120.200 -0.071 0.000 2.072 230 E HA -0.144 4.206 4.350 0.000 0.000 0.191 230 E C 1.716 178.305 176.600 -0.018 0.000 0.985 230 E CA 0.706 57.080 56.400 -0.043 0.000 0.801 230 E CB 0.007 29.687 29.700 -0.032 0.000 0.750 230 E HN 0.268 nan 8.360 nan 0.000 0.452 231 I N 1.234 121.804 120.570 0.001 0.000 2.179 231 I HA -0.230 3.940 4.170 0.000 0.000 0.242 231 I C 2.532 178.661 176.117 0.019 0.000 1.088 231 I CA 1.195 62.504 61.300 0.014 0.000 1.357 231 I CB -1.516 36.500 38.000 0.027 0.000 1.051 231 I HN 0.029 nan 8.210 nan 0.000 0.409 232 A N 0.876 123.716 122.820 0.034 0.000 1.908 232 A HA -0.230 4.090 4.320 0.000 0.000 0.218 232 A C 2.512 180.106 177.584 0.016 0.000 1.181 232 A CA 1.607 53.671 52.037 0.045 0.000 0.627 232 A CB -0.643 18.410 19.000 0.089 0.000 0.818 232 A HN 0.330 nan 8.150 nan 0.000 0.445 233 R N -0.460 120.035 120.500 -0.010 0.000 2.073 233 R HA -0.125 4.215 4.340 0.000 0.000 0.234 233 R C 2.283 178.580 176.300 -0.006 0.000 1.134 233 R CA 1.775 57.866 56.100 -0.015 0.000 0.952 233 R CB -0.285 29.995 30.300 -0.033 0.000 0.850 233 R HN 0.529 nan 8.270 nan 0.000 0.433 234 K N 0.044 120.441 120.400 -0.005 0.000 2.057 234 K HA -0.102 4.218 4.320 0.000 0.000 0.207 234 K C 2.080 178.682 176.600 0.003 0.000 1.049 234 K CA 1.323 57.609 56.287 -0.002 0.000 0.931 234 K CB -0.107 32.392 32.500 -0.002 0.000 0.714 234 K HN -0.005 nan 8.250 nan 0.000 0.440 235 V N 1.611 121.529 119.914 0.007 0.000 2.295 235 V HA -0.273 3.847 4.120 0.000 0.000 0.246 235 V C 2.338 178.437 176.094 0.008 0.000 1.049 235 V CA 2.097 64.402 62.300 0.009 0.000 1.024 235 V CB -0.426 31.405 31.823 0.014 0.000 0.648 235 V HN 0.423 nan 8.190 nan 0.000 0.447 236 E N 0.370 120.577 120.200 0.010 0.000 2.110 236 E HA -0.166 4.184 4.350 0.000 0.000 0.193 236 E C 2.243 178.847 176.600 0.005 0.000 0.988 236 E CA 1.363 57.768 56.400 0.009 0.000 0.804 236 E CB -0.498 29.209 29.700 0.013 0.000 0.745 236 E HN 0.557 nan 8.360 nan 0.000 0.458 237 G N 0.371 109.173 108.800 0.003 0.000 2.418 237 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 237 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 237 G C 1.459 176.360 174.900 0.002 0.000 1.158 237 G CA 0.878 45.978 45.100 0.001 0.000 0.771 237 G HN 0.307 nan 8.290 nan 0.000 0.545 238 Q N -0.421 119.380 119.800 0.003 0.000 2.083 238 Q HA 0.142 4.482 4.340 0.000 0.000 0.198 238 Q C 2.592 178.594 176.000 0.004 0.000 0.969 238 Q CA 0.716 56.521 55.803 0.003 0.000 0.838 238 Q CB -0.159 28.581 28.738 0.004 0.000 0.900 238 Q HN 0.424 nan 8.270 nan 0.000 0.436 239 L N -0.965 120.261 121.223 0.005 0.000 2.341 239 L HA 0.082 4.422 4.340 0.000 0.000 0.214 239 L C 1.306 178.179 176.870 0.006 0.000 1.115 239 L CA 0.586 55.429 54.840 0.006 0.000 0.820 239 L CB -0.185 41.878 42.059 0.006 0.000 0.944 239 L HN 0.478 nan 8.230 nan 0.000 0.452 240 G N 0.195 108.998 108.800 0.005 0.000 2.143 240 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 240 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 240 G C 0.156 175.059 174.900 0.006 0.000 0.991 240 G CA 0.143 45.246 45.100 0.005 0.000 0.689 240 G HN 0.552 nan 8.290 nan 0.000 0.522 241 C N -3.203 116.100 119.300 0.006 0.000 3.167 241 C HA 0.731 5.191 4.460 0.000 0.000 0.348 241 C C -0.297 174.696 174.990 0.005 0.000 1.394 241 C CA -1.575 57.447 59.018 0.006 0.000 1.204 241 C CB 1.060 28.803 27.740 0.005 0.000 1.467 241 C HN 0.458 nan 8.230 nan 0.000 0.446 242 K N 1.927 122.329 120.400 0.004 0.000 2.172 242 K HA 0.594 4.914 4.320 0.000 0.000 0.276 242 K C -2.511 174.079 176.600 -0.017 0.000 1.013 242 K CA -1.190 55.099 56.287 0.003 0.000 0.913 242 K CB 1.401 33.908 32.500 0.013 0.000 1.055 242 K HN 0.593 nan 8.250 nan 0.000 0.461 243 P HA 0.058 nan 4.420 nan 0.000 0.271 243 P C -0.571 176.671 177.300 -0.096 0.000 1.216 243 P CA 0.052 63.121 63.100 -0.051 0.000 0.771 243 P CB 0.998 32.679 31.700 -0.031 0.000 0.864 244 E N 1.023 121.107 120.200 -0.193 0.000 2.268 244 E HA -0.003 4.347 4.350 0.000 0.000 0.195 244 E C 0.266 176.719 176.600 -0.244 0.000 0.995 244 E CA 1.008 57.232 56.400 -0.293 0.000 0.836 244 E CB -0.005 29.299 29.700 -0.659 0.000 0.763 244 E HN 0.256 nan 8.360 nan 0.000 0.491 245 V N 0.061 119.862 119.914 -0.188 0.000 2.808 245 V HA 0.339 4.460 4.120 0.000 0.000 0.308 245 V C -0.488 175.579 176.094 -0.045 0.000 1.099 245 V CA -0.897 61.347 62.300 -0.094 0.000 0.920 245 V CB 2.372 34.163 31.823 -0.053 0.000 1.014 245 V HN -0.150 nan 8.190 nan 0.000 0.425 246 T N 5.452 119.989 114.554 -0.028 0.000 2.812 246 T HA 0.666 5.016 4.350 0.000 0.000 0.282 246 T C -0.511 174.184 174.700 -0.009 0.000 0.990 246 T CA -0.157 61.934 62.100 -0.014 0.000 0.960 246 T CB 1.057 69.918 68.868 -0.012 0.000 0.948 246 T HN 0.430 nan 8.240 nan 0.000 0.438 247 I N 2.836 123.405 120.570 -0.001 0.000 2.359 247 I HA 0.282 4.452 4.170 0.000 0.000 0.284 247 I C 0.314 176.434 176.117 0.004 0.000 1.018 247 I CA -0.754 60.547 61.300 0.002 0.000 1.173 247 I CB 1.165 39.171 38.000 0.009 0.000 1.326 247 I HN 0.365 nan 8.210 nan 0.000 0.462 248 E N 5.654 125.855 120.200 0.001 0.000 2.129 248 E HA 0.181 4.531 4.350 0.000 0.000 0.283 248 E C -0.698 175.905 176.600 0.006 0.000 1.080 248 E CA -0.075 56.325 56.400 0.001 0.000 0.867 248 E CB 1.096 30.792 29.700 -0.006 0.000 1.056 248 E HN 0.654 nan 8.360 nan 0.000 0.404 249 C N 3.293 122.599 119.300 0.009 0.000 2.557 249 C HA 0.182 4.642 4.460 0.000 0.000 0.281 249 C C 1.557 176.554 174.990 0.013 0.000 1.490 249 C CA 0.053 59.079 59.018 0.014 0.000 1.771 249 C CB -1.107 26.645 27.740 0.020 0.000 2.887 249 C HN 0.773 nan 8.230 nan 0.000 0.527 250 T N -4.155 110.403 114.554 0.007 0.000 3.057 250 T HA 0.362 4.712 4.350 0.000 0.000 0.254 250 T C 1.647 176.348 174.700 0.002 0.000 0.965 250 T CA 1.277 63.381 62.100 0.007 0.000 0.978 250 T CB 0.077 68.948 68.868 0.005 0.000 1.169 250 T HN 0.935 nan 8.240 nan 0.000 0.489 251 G N 1.902 110.700 108.800 -0.003 0.000 2.176 251 G HA2 -0.023 3.937 3.960 0.000 0.000 0.253 251 G HA3 -0.023 3.937 3.960 0.000 0.000 0.253 251 G C 0.336 175.230 174.900 -0.011 0.000 0.979 251 G CA 0.037 45.132 45.100 -0.010 0.000 0.641 251 G HN 1.345 nan 8.290 nan 0.000 0.530 252 A N 0.381 123.197 122.820 -0.007 0.000 2.409 252 A HA 0.651 4.971 4.320 0.000 0.000 0.262 252 A C 1.173 178.751 177.584 -0.009 0.000 1.113 252 A CA 1.154 53.187 52.037 -0.006 0.000 0.790 252 A CB 0.441 19.440 19.000 -0.001 0.000 1.046 252 A HN 0.635 nan 8.150 nan 0.000 0.496 253 E N 2.801 122.994 120.200 -0.010 0.000 2.097 253 E HA -0.235 4.115 4.350 0.000 0.000 0.196 253 E C 1.909 178.502 176.600 -0.011 0.000 1.000 253 E CA 1.626 58.018 56.400 -0.013 0.000 0.804 253 E CB -0.122 29.572 29.700 -0.011 0.000 0.740 253 E HN 0.824 nan 8.360 nan 0.000 0.454 254 A N 0.371 123.191 122.820 -0.001 0.000 1.933 254 A HA -0.166 4.154 4.320 0.000 0.000 0.218 254 A C 2.323 179.912 177.584 0.009 0.000 1.175 254 A CA 1.769 53.812 52.037 0.010 0.000 0.628 254 A CB -0.721 18.287 19.000 0.014 0.000 0.814 254 A HN 0.338 nan 8.150 nan 0.000 0.444 255 S N -0.554 115.147 115.700 0.002 0.000 2.383 255 S HA -0.076 4.394 4.470 0.000 0.000 0.227 255 S C 1.884 176.476 174.600 -0.012 0.000 1.026 255 S CA 1.216 59.416 58.200 0.001 0.000 0.981 255 S CB -0.503 62.697 63.200 0.000 0.000 0.818 255 S HN 0.495 nan 8.310 nan 0.000 0.472 256 I N 1.371 121.927 120.570 -0.024 0.000 2.179 256 I HA -0.230 3.940 4.170 0.000 0.000 0.242 256 I C 2.713 178.781 176.117 -0.082 0.000 1.088 256 I CA 1.356 62.630 61.300 -0.044 0.000 1.357 256 I CB -0.446 37.528 38.000 -0.043 0.000 1.051 256 I HN 0.407 nan 8.210 nan 0.000 0.409 257 Q N 0.661 120.407 119.800 -0.090 0.000 2.124 257 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 257 Q C 2.473 178.366 176.000 -0.178 0.000 0.977 257 Q CA 1.667 57.356 55.803 -0.190 0.000 0.850 257 Q CB -0.326 28.358 28.738 -0.089 0.000 0.901 257 Q HN 0.585 nan 8.270 nan 0.000 0.429 258 A N 1.170 123.988 122.820 -0.004 0.000 1.902 258 A HA -0.114 4.206 4.320 0.000 0.000 0.217 258 A C 2.327 179.931 177.584 0.033 0.000 1.181 258 A CA 1.626 53.711 52.037 0.079 0.000 0.623 258 A CB -1.168 17.868 19.000 0.059 0.000 0.818 258 A HN 0.479 nan 8.150 nan 0.000 0.443 259 G N -0.137 108.653 108.800 -0.017 0.000 2.432 259 G HA2 -0.159 3.802 3.960 0.000 0.000 0.219 259 G HA3 -0.159 3.802 3.960 0.000 0.000 0.219 259 G C 1.504 176.386 174.900 -0.030 0.000 1.135 259 G CA 1.072 46.162 45.100 -0.016 0.000 0.767 259 G HN 0.490 nan 8.290 nan 0.000 0.550 260 I N -0.795 119.709 120.570 -0.111 0.000 2.202 260 I HA -0.148 4.022 4.170 0.000 0.000 0.242 260 I C 2.433 178.544 176.117 -0.010 0.000 1.091 260 I CA 1.039 62.268 61.300 -0.119 0.000 1.368 260 I CB -0.286 37.548 38.000 -0.278 0.000 1.058 260 I HN 0.199 nan 8.210 nan 0.000 0.410 261 Y N 0.515 120.812 120.300 -0.005 0.000 2.242 261 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 261 Y C 2.651 178.568 175.900 0.029 0.000 1.137 261 Y CA 0.642 58.702 58.100 -0.067 0.000 1.181 261 Y CB -0.290 38.066 38.460 -0.175 0.000 0.989 261 Y HN 0.137 nan 8.280 nan 0.000 0.527 262 A N -0.326 122.590 122.820 0.159 0.000 1.930 262 A HA -0.035 4.285 4.320 0.000 0.000 0.215 262 A C 1.296 178.921 177.584 0.067 0.000 1.176 262 A CA 0.771 52.865 52.037 0.096 0.000 0.632 262 A CB -0.912 18.124 19.000 0.060 0.000 0.819 262 A HN 0.190 nan 8.150 nan 0.000 0.445 263 T N 1.274 115.859 114.554 0.052 0.000 2.928 263 T HA 0.224 4.574 4.350 0.000 0.000 0.305 263 T C 0.410 175.123 174.700 0.023 0.000 1.035 263 T CA -0.208 61.904 62.100 0.019 0.000 1.145 263 T CB 0.371 69.240 68.868 0.001 0.000 0.963 263 T HN 0.467 nan 8.240 nan 0.000 0.545 264 R N 2.243 122.738 120.500 -0.009 0.000 2.679 264 R HA 0.100 4.441 4.340 0.000 0.000 0.268 264 R C 0.122 176.412 176.300 -0.017 0.000 1.044 264 R CA -0.183 55.910 56.100 -0.012 0.000 1.105 264 R CB 0.300 30.578 30.300 -0.035 0.000 0.989 264 R HN 0.633 nan 8.270 nan 0.000 0.447 265 S N 1.545 117.237 115.700 -0.014 0.000 2.558 265 S HA 0.169 4.639 4.470 0.000 0.000 0.288 265 S C 1.065 175.650 174.600 -0.025 0.000 1.318 265 S CA 0.706 58.891 58.200 -0.025 0.000 1.056 265 S CB 1.010 64.193 63.200 -0.028 0.000 0.853 265 S HN 0.908 nan 8.310 nan 0.000 0.505 266 G N 1.958 110.742 108.800 -0.026 0.000 2.179 266 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 266 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 266 G C 0.456 175.342 174.900 -0.022 0.000 0.977 266 G CA 0.088 45.177 45.100 -0.019 0.000 0.641 266 G HN 1.101 nan 8.290 nan 0.000 0.533 267 G N -1.200 107.580 108.800 -0.033 0.000 2.535 267 G HA2 0.600 4.560 3.960 0.000 0.000 0.282 267 G HA3 0.600 4.560 3.960 0.000 0.000 0.282 267 G C -0.249 174.631 174.900 -0.034 0.000 1.350 267 G CA 0.628 45.700 45.100 -0.048 0.000 1.039 267 G HN 0.723 nan 8.290 nan 0.000 0.509 268 T N 0.062 114.592 114.554 -0.039 0.000 2.881 268 T HA 0.411 4.761 4.350 0.000 0.000 0.290 268 T C -1.145 173.540 174.700 -0.026 0.000 1.000 268 T CA -0.299 61.786 62.100 -0.026 0.000 0.978 268 T CB 1.690 70.549 68.868 -0.015 0.000 0.997 268 T HN 0.434 nan 8.240 nan 0.000 0.443 269 L N 4.900 126.110 121.223 -0.022 0.000 2.276 269 L HA 0.684 5.024 4.340 0.000 0.000 0.286 269 L C -0.973 175.886 176.870 -0.018 0.000 1.024 269 L CA -0.496 54.331 54.840 -0.021 0.000 0.826 269 L CB 0.808 42.852 42.059 -0.025 0.000 1.211 269 L HN 0.436 nan 8.230 nan 0.000 0.422 270 V N 6.587 126.492 119.914 -0.015 0.000 2.407 270 V HA 0.362 4.482 4.120 0.000 0.000 0.278 270 V C 0.210 176.299 176.094 -0.007 0.000 1.037 270 V CA -0.531 61.761 62.300 -0.014 0.000 0.900 270 V CB 1.343 33.157 31.823 -0.015 0.000 0.983 270 V HN 0.591 nan 8.190 nan 0.000 0.459 271 L N 5.474 126.695 121.223 -0.004 0.000 2.264 271 L HA 0.375 4.715 4.340 0.000 0.000 0.287 271 L C 0.640 177.517 176.870 0.012 0.000 1.039 271 L CA -0.163 54.676 54.840 -0.000 0.000 0.829 271 L CB 1.217 43.273 42.059 -0.005 0.000 1.211 271 L HN 0.494 nan 8.230 nan 0.000 0.427 272 V N 1.761 121.683 119.914 0.013 0.000 2.690 272 V HA 0.133 4.253 4.120 0.000 0.000 0.240 272 V C 1.475 177.575 176.094 0.011 0.000 1.078 272 V CA 0.569 62.882 62.300 0.022 0.000 1.102 272 V CB 0.105 31.946 31.823 0.030 0.000 0.800 272 V HN 0.824 nan 8.190 nan 0.000 0.479 273 G N 1.441 110.245 108.800 0.006 0.000 2.414 273 G HA2 0.337 4.298 3.960 0.000 0.000 0.236 273 G HA3 0.337 4.298 3.960 0.000 0.000 0.236 273 G C -0.470 174.423 174.900 -0.011 0.000 1.293 273 G CA -0.070 45.030 45.100 -0.001 0.000 0.869 273 G HN 0.129 nan 8.290 nan 0.000 0.556 274 L N 2.490 123.700 121.223 -0.023 0.000 2.282 274 L HA 0.529 4.869 4.340 0.000 0.000 0.288 274 L C 0.971 177.818 176.870 -0.038 0.000 1.033 274 L CA 0.095 54.913 54.840 -0.036 0.000 0.807 274 L CB 0.765 42.786 42.059 -0.064 0.000 1.209 274 L HN 0.725 nan 8.230 nan 0.000 0.423 275 G N 2.259 111.039 108.800 -0.033 0.000 3.211 275 G HA2 0.472 4.432 3.960 0.000 0.000 0.167 275 G HA3 0.472 4.432 3.960 0.000 0.000 0.167 275 G C -0.253 174.625 174.900 -0.035 0.000 1.212 275 G CA -0.124 44.958 45.100 -0.031 0.000 0.928 275 G HN 0.564 nan 8.290 nan 0.000 0.607 276 S N -0.633 115.049 115.700 -0.029 0.000 2.614 276 S HA 0.233 4.703 4.470 0.000 0.000 0.265 276 S C 0.915 175.500 174.600 -0.026 0.000 1.303 276 S CA 0.168 58.351 58.200 -0.028 0.000 1.000 276 S CB 1.687 64.874 63.200 -0.022 0.000 0.935 276 S HN 0.631 nan 8.310 nan 0.000 0.551 277 E N 0.084 120.269 120.200 -0.024 0.000 2.097 277 E HA -0.108 4.242 4.350 0.000 0.000 0.196 277 E C 0.193 176.780 176.600 -0.021 0.000 1.000 277 E CA 0.983 57.369 56.400 -0.023 0.000 0.804 277 E CB -0.093 29.594 29.700 -0.021 0.000 0.740 277 E HN 0.516 nan 8.360 nan 0.000 0.454 278 M N 0.381 119.969 119.600 -0.019 0.000 2.508 278 M HA 0.329 4.809 4.480 0.000 0.000 0.327 278 M C -0.529 175.761 176.300 -0.017 0.000 1.160 278 M CA -0.124 55.166 55.300 -0.017 0.000 0.980 278 M CB 1.900 34.491 32.600 -0.014 0.000 1.693 278 M HN -0.229 nan 8.290 nan 0.000 0.452 279 T N 0.986 115.530 114.554 -0.018 0.000 2.971 279 T HA 0.423 4.773 4.350 0.000 0.000 0.304 279 T C -0.479 174.210 174.700 -0.018 0.000 1.038 279 T CA -0.544 61.545 62.100 -0.019 0.000 1.007 279 T CB 1.742 70.597 68.868 -0.023 0.000 1.055 279 T HN 0.544 nan 8.240 nan 0.000 0.451 280 T N 3.227 117.771 114.554 -0.016 0.000 2.733 280 T HA 0.642 4.993 4.350 0.000 0.000 0.294 280 T C 0.153 174.839 174.700 -0.023 0.000 0.956 280 T CA -0.528 61.564 62.100 -0.014 0.000 0.987 280 T CB 0.386 69.251 68.868 -0.005 0.000 0.920 280 T HN 0.649 nan 8.240 nan 0.000 0.470 281 V N 1.649 121.544 119.914 -0.031 0.000 3.159 281 V HA 0.781 4.901 4.120 0.000 0.000 0.308 281 V C -2.700 173.360 176.094 -0.057 0.000 1.190 281 V CA -2.586 59.678 62.300 -0.059 0.000 1.037 281 V CB 2.068 33.847 31.823 -0.073 0.000 1.060 281 V HN 0.560 nan 8.190 nan 0.000 0.437 282 P HA 0.392 nan 4.420 nan 0.000 0.225 282 P C 0.862 178.143 177.300 -0.032 0.000 1.830 282 P CA -0.193 62.871 63.100 -0.060 0.000 1.051 282 P CB 0.645 32.261 31.700 -0.140 0.000 1.929 283 L N 0.877 122.089 121.223 -0.018 0.000 2.079 283 L HA -0.199 4.141 4.340 0.000 0.000 0.210 283 L C 2.291 179.167 176.870 0.011 0.000 1.081 283 L CA 1.005 55.839 54.840 -0.011 0.000 0.752 283 L CB -0.606 41.446 42.059 -0.011 0.000 0.896 283 L HN 0.220 nan 8.230 nan 0.000 0.433 284 L N -0.312 120.929 121.223 0.030 0.000 2.043 284 L HA -0.296 4.044 4.340 0.000 0.000 0.212 284 L C 2.520 179.419 176.870 0.048 0.000 1.075 284 L CA 2.045 56.907 54.840 0.037 0.000 0.752 284 L CB -0.713 41.377 42.059 0.051 0.000 0.891 284 L HN 0.249 nan 8.230 nan 0.000 0.432 285 H N -0.664 118.410 119.070 0.007 0.000 2.319 285 H HA -0.094 4.462 4.556 0.000 0.000 0.299 285 H C 2.080 177.407 175.328 -0.002 0.000 1.092 285 H CA 2.009 58.075 56.048 0.029 0.000 1.302 285 H CB -0.133 29.669 29.762 0.066 0.000 1.373 285 H HN 0.460 nan 8.280 nan 0.000 0.497 286 A N 0.667 123.504 122.820 0.029 0.000 1.902 286 A HA -0.063 4.257 4.320 0.000 0.000 0.217 286 A C 2.599 180.151 177.584 -0.053 0.000 1.181 286 A CA 1.707 53.730 52.037 -0.023 0.000 0.623 286 A CB -1.337 17.654 19.000 -0.015 0.000 0.818 286 A HN 0.610 nan 8.150 nan 0.000 0.443 287 A N 0.019 122.816 122.820 -0.038 0.000 1.877 287 A HA -0.100 4.220 4.320 0.000 0.000 0.216 287 A C 2.100 179.654 177.584 -0.051 0.000 1.186 287 A CA 1.547 53.562 52.037 -0.036 0.000 0.620 287 A CB -0.665 18.322 19.000 -0.021 0.000 0.822 287 A HN 0.484 nan 8.150 nan 0.000 0.443 288 I N -1.010 119.519 120.570 -0.069 0.000 2.423 288 I HA -0.225 3.945 4.170 0.000 0.000 0.254 288 I C 2.039 178.098 176.117 -0.098 0.000 1.151 288 I CA 1.197 62.450 61.300 -0.079 0.000 1.421 288 I CB -0.183 37.764 38.000 -0.088 0.000 1.079 288 I HN 0.292 nan 8.210 nan 0.000 0.431 289 R N 0.522 120.943 120.500 -0.132 0.000 2.468 289 R HA 0.150 4.490 4.340 0.000 0.000 0.280 289 R C -0.250 176.009 176.300 -0.068 0.000 0.963 289 R CA -0.051 55.981 56.100 -0.113 0.000 1.083 289 R CB 0.263 30.464 30.300 -0.165 0.000 1.200 289 R HN 0.250 nan 8.270 nan 0.000 0.541 290 E N 0.683 120.849 120.200 -0.056 0.000 2.269 290 E HA -0.172 4.178 4.350 0.000 0.000 0.223 290 E C -0.890 175.691 176.600 -0.031 0.000 1.244 290 E CA 0.311 56.690 56.400 -0.036 0.000 0.713 290 E CB -1.033 28.651 29.700 -0.026 0.000 1.178 290 E HN 0.040 nan 8.360 nan 0.000 0.370 291 V N 2.142 122.035 119.914 -0.035 0.000 2.368 291 V HA 0.062 4.183 4.120 0.000 0.000 0.266 291 V C 0.545 176.626 176.094 -0.022 0.000 1.045 291 V CA -0.310 61.974 62.300 -0.026 0.000 0.899 291 V CB 1.147 32.960 31.823 -0.017 0.000 1.006 291 V HN 0.165 nan 8.190 nan 0.000 0.470 292 D N 4.787 125.176 120.400 -0.019 0.000 2.372 292 D HA 0.359 4.999 4.640 0.000 0.000 0.243 292 D C -0.066 176.223 176.300 -0.017 0.000 1.121 292 D CA 0.201 54.191 54.000 -0.016 0.000 0.898 292 D CB 1.682 42.475 40.800 -0.011 0.000 1.202 292 D HN 0.338 nan 8.370 nan 0.000 0.428 293 I N 2.027 122.587 120.570 -0.016 0.000 2.390 293 I HA 0.185 4.355 4.170 0.000 0.000 0.283 293 I C 0.071 176.180 176.117 -0.013 0.000 1.016 293 I CA -0.536 60.753 61.300 -0.018 0.000 1.151 293 I CB 0.820 38.807 38.000 -0.022 0.000 1.293 293 I HN -0.084 nan 8.210 nan 0.000 0.458 294 K N 4.676 125.069 120.400 -0.013 0.000 2.323 294 K HA 0.581 4.902 4.320 0.000 0.000 0.259 294 K C 0.141 176.737 176.600 -0.006 0.000 0.947 294 K CA -0.579 55.702 56.287 -0.010 0.000 0.819 294 K CB 2.543 35.033 32.500 -0.017 0.000 1.109 294 K HN 0.671 nan 8.250 nan 0.000 0.429 295 G N 1.021 109.824 108.800 0.005 0.000 2.528 295 G HA2 0.472 4.432 3.960 0.000 0.000 0.289 295 G HA3 0.472 4.432 3.960 0.000 0.000 0.289 295 G C -0.912 174.016 174.900 0.047 0.000 1.192 295 G CA -0.428 44.684 45.100 0.021 0.000 0.921 295 G HN 0.325 nan 8.290 nan 0.000 0.512 296 V N 0.394 120.357 119.914 0.081 0.000 2.638 296 V HA 0.489 4.609 4.120 0.000 0.000 0.306 296 V C -1.456 174.755 176.094 0.194 0.000 1.052 296 V CA -0.593 61.798 62.300 0.152 0.000 0.885 296 V CB 1.787 33.687 31.823 0.128 0.000 0.999 296 V HN 0.629 nan 8.190 nan 0.000 0.424 297 F N 6.825 126.785 119.950 0.017 0.000 2.552 297 F HA 0.644 5.171 4.527 0.000 0.000 0.369 297 F C 0.823 176.459 175.800 -0.273 0.000 1.112 297 F CA -0.772 57.146 58.000 -0.136 0.000 1.129 297 F CB -0.085 38.826 39.000 -0.148 0.000 1.360 297 F HN 0.694 nan 8.300 nan 0.000 0.473 298 R N 1.829 121.915 120.500 -0.690 0.000 3.956 298 R HA -0.314 4.027 4.340 0.000 0.000 0.281 298 R C -1.142 174.661 176.300 -0.828 0.000 0.339 298 R CA 2.322 57.810 56.100 -1.020 0.000 1.009 298 R CB -1.446 27.910 30.300 -1.573 0.000 0.951 298 R HN 0.717 nan 8.270 nan 0.000 0.579 299 Y N -2.022 118.042 120.300 -0.395 0.000 2.810 299 Y HA 0.556 5.106 4.550 0.000 0.000 0.355 299 Y C -1.120 174.524 175.900 -0.427 0.000 1.211 299 Y CA -1.430 56.297 58.100 -0.622 0.000 1.112 299 Y CB 0.739 39.163 38.460 -0.062 0.000 1.383 299 Y HN 0.954 nan 8.280 nan 0.000 0.458 300 C N -0.069 119.162 119.300 -0.115 0.000 3.090 300 C HA 0.672 5.132 4.460 0.000 0.000 0.347 300 C C -0.747 174.331 174.990 0.146 0.000 1.147 300 C CA -0.951 57.956 59.018 -0.184 0.000 1.305 300 C CB 1.182 28.493 27.740 -0.716 0.000 1.692 300 C HN 1.140 nan 8.230 nan 0.000 0.506 301 N N 1.388 120.318 118.700 0.385 0.000 2.738 301 N HA -0.171 4.569 4.740 0.000 0.000 0.249 301 N C 0.727 176.386 175.510 0.249 0.000 1.047 301 N CA 1.503 54.761 53.050 0.347 0.000 0.707 301 N CB -1.321 37.321 38.487 0.258 0.000 0.937 301 N HN 1.215 nan 8.380 nan 0.000 0.545 302 T N -5.983 108.745 114.554 0.290 0.000 2.959 302 T HA 0.084 4.434 4.350 0.000 0.000 0.254 302 T C 1.476 176.151 174.700 -0.041 0.000 1.003 302 T CA -0.341 61.824 62.100 0.110 0.000 0.950 302 T CB -0.015 68.871 68.868 0.030 0.000 1.090 302 T HN 0.364 nan 8.240 nan 0.000 0.503 303 W N 2.235 123.367 121.300 -0.279 0.000 2.355 303 W HA 0.035 4.695 4.660 0.000 0.000 0.309 303 W C -1.188 175.063 176.519 -0.446 0.000 1.206 303 W CA 1.180 58.218 57.345 -0.513 0.000 1.284 303 W CB -1.224 27.560 29.460 -1.128 0.000 1.145 303 W HN 0.313 nan 8.180 nan 0.000 0.502 304 P HA -0.151 nan 4.420 nan 0.000 0.217 304 P C 1.791 179.057 177.300 -0.057 0.000 1.150 304 P CA 1.538 64.598 63.100 -0.067 0.000 0.832 304 P CB -0.194 31.524 31.700 0.031 0.000 0.787 305 V N 0.134 120.015 119.914 -0.055 0.000 2.358 305 V HA -0.243 3.878 4.120 0.000 0.000 0.246 305 V C 2.442 178.475 176.094 -0.102 0.000 1.047 305 V CA 2.232 64.499 62.300 -0.054 0.000 1.035 305 V CB -1.661 30.144 31.823 -0.029 0.000 0.658 305 V HN 0.089 nan 8.190 nan 0.000 0.452 306 A N -0.046 122.665 122.820 -0.180 0.000 1.883 306 A HA -0.206 4.114 4.320 0.000 0.000 0.217 306 A C 2.177 179.650 177.584 -0.185 0.000 1.186 306 A CA 2.055 53.949 52.037 -0.237 0.000 0.624 306 A CB -0.585 18.151 19.000 -0.439 0.000 0.822 306 A HN 0.504 nan 8.150 nan 0.000 0.444 307 I N -0.179 120.290 120.570 -0.169 0.000 2.226 307 I HA -0.237 3.933 4.170 0.000 0.000 0.245 307 I C 2.629 178.704 176.117 -0.069 0.000 1.100 307 I CA 1.500 62.738 61.300 -0.103 0.000 1.374 307 I CB -0.269 37.701 38.000 -0.050 0.000 1.057 307 I HN 0.243 nan 8.210 nan 0.000 0.413 308 S N 0.476 116.141 115.700 -0.058 0.000 2.383 308 S HA -0.142 4.328 4.470 0.000 0.000 0.227 308 S C 1.999 176.571 174.600 -0.046 0.000 1.026 308 S CA 1.348 59.525 58.200 -0.039 0.000 0.981 308 S CB -0.198 62.986 63.200 -0.026 0.000 0.818 308 S HN 0.337 nan 8.310 nan 0.000 0.472 309 M N 0.774 120.337 119.600 -0.061 0.000 2.086 309 M HA -0.071 4.409 4.480 0.000 0.000 0.261 309 M C 1.988 178.251 176.300 -0.060 0.000 1.067 309 M CA 1.460 56.724 55.300 -0.060 0.000 1.116 309 M CB -0.579 31.977 32.600 -0.075 0.000 1.348 309 M HN 0.246 nan 8.290 nan 0.000 0.407 310 L N -0.435 120.743 121.223 -0.074 0.000 2.027 310 L HA -0.127 4.213 4.340 0.000 0.000 0.206 310 L C 2.802 179.638 176.870 -0.056 0.000 1.074 310 L CA 1.112 55.910 54.840 -0.070 0.000 0.745 310 L CB -0.851 41.156 42.059 -0.087 0.000 0.898 310 L HN 0.294 nan 8.230 nan 0.000 0.433 311 A N -0.096 122.693 122.820 -0.053 0.000 2.019 311 A HA -0.166 4.154 4.320 0.000 0.000 0.219 311 A C 2.353 179.916 177.584 -0.035 0.000 1.164 311 A CA 1.790 53.800 52.037 -0.043 0.000 0.644 311 A CB -0.497 18.480 19.000 -0.037 0.000 0.805 311 A HN 0.518 nan 8.150 nan 0.000 0.449 312 S N -1.761 113.918 115.700 -0.034 0.000 2.575 312 S HA 0.146 4.616 4.470 0.000 0.000 0.215 312 S C 0.458 175.041 174.600 -0.028 0.000 0.966 312 S CA 0.390 58.573 58.200 -0.028 0.000 0.911 312 S CB 0.056 63.242 63.200 -0.025 0.000 0.780 312 S HN 0.381 nan 8.310 nan 0.000 0.514 313 K N 0.625 121.006 120.400 -0.033 0.000 3.117 313 K HA -0.123 4.197 4.320 0.000 0.000 0.269 313 K C 0.523 177.106 176.600 -0.029 0.000 1.098 313 K CA 0.848 57.117 56.287 -0.031 0.000 0.785 313 K CB -2.843 29.642 32.500 -0.026 0.000 1.242 313 K HN 0.506 nan 8.250 nan 0.000 0.491 314 S N -0.641 115.040 115.700 -0.032 0.000 2.470 314 S HA 0.072 4.542 4.470 0.000 0.000 0.225 314 S C 0.857 175.439 174.600 -0.031 0.000 1.006 314 S CA 0.531 58.713 58.200 -0.030 0.000 0.934 314 S CB 0.631 63.812 63.200 -0.031 0.000 0.778 314 S HN 0.318 nan 8.310 nan 0.000 0.517 315 V N 1.607 121.499 119.914 -0.037 0.000 2.971 315 V HA 0.621 4.742 4.120 0.000 0.000 0.309 315 V C -2.040 174.031 176.094 -0.038 0.000 1.130 315 V CA -1.052 61.226 62.300 -0.037 0.000 0.964 315 V CB 2.414 34.210 31.823 -0.045 0.000 1.029 315 V HN 0.162 nan 8.190 nan 0.000 0.427 316 N N 3.337 122.017 118.700 -0.032 0.000 2.569 316 N HA 0.349 5.089 4.740 0.000 0.000 0.254 316 N C 0.182 175.675 175.510 -0.029 0.000 1.004 316 N CA 0.074 53.106 53.050 -0.030 0.000 0.904 316 N CB 1.758 40.231 38.487 -0.023 0.000 1.165 316 N HN 0.611 nan 8.380 nan 0.000 0.513 317 V N 1.270 121.164 119.914 -0.034 0.000 3.506 317 V HA 0.164 4.284 4.120 0.000 0.000 0.263 317 V C 1.703 177.786 176.094 -0.019 0.000 1.203 317 V CA 0.593 62.875 62.300 -0.030 0.000 1.133 317 V CB -0.481 31.316 31.823 -0.044 0.000 0.802 317 V HN 0.421 nan 8.190 nan 0.000 0.459 318 K N 1.271 121.660 120.400 -0.018 0.000 2.074 318 K HA -0.124 4.196 4.320 0.000 0.000 0.209 318 K C -0.133 176.462 176.600 -0.008 0.000 1.048 318 K CA 2.181 58.461 56.287 -0.011 0.000 0.926 318 K CB -1.525 30.967 32.500 -0.013 0.000 0.713 318 K HN 0.466 nan 8.250 nan 0.000 0.444 319 P HA -0.134 nan 4.420 nan 0.000 0.221 319 P C 0.899 178.198 177.300 -0.003 0.000 1.145 319 P CA 1.021 64.116 63.100 -0.009 0.000 0.795 319 P CB 0.028 31.722 31.700 -0.010 0.000 0.775 320 L N -1.965 119.258 121.223 0.000 0.000 2.291 320 L HA -0.035 4.305 4.340 0.000 0.000 0.214 320 L C 0.660 177.542 176.870 0.020 0.000 1.120 320 L CA 0.411 55.256 54.840 0.009 0.000 0.799 320 L CB -0.573 41.491 42.059 0.008 0.000 0.925 320 L HN -0.204 nan 8.230 nan 0.000 0.446 321 V N 0.909 120.834 119.914 0.019 0.000 2.439 321 V HA 0.002 4.122 4.120 0.000 0.000 0.271 321 V C 1.339 177.447 176.094 0.024 0.000 1.040 321 V CA 0.634 62.953 62.300 0.032 0.000 1.002 321 V CB 0.848 32.687 31.823 0.027 0.000 1.000 321 V HN 0.396 nan 8.190 nan 0.000 0.477 322 T N 0.181 114.766 114.554 0.052 0.000 3.001 322 T HA 0.220 4.570 4.350 0.000 0.000 0.251 322 T C 0.420 175.155 174.700 0.057 0.000 1.040 322 T CA 0.152 62.277 62.100 0.042 0.000 0.985 322 T CB 0.164 69.068 68.868 0.060 0.000 1.011 322 T HN 0.614 nan 8.240 nan 0.000 0.509 323 H N 1.145 120.223 119.070 0.014 0.000 3.094 323 H HA 0.477 5.033 4.556 0.000 0.000 0.346 323 H C -1.429 173.886 175.328 -0.023 0.000 1.238 323 H CA -0.752 55.272 56.048 -0.040 0.000 1.209 323 H CB 2.238 32.027 29.762 0.045 0.000 1.911 323 H HN 0.444 nan 8.280 nan 0.000 0.540 324 R N 2.412 122.946 120.500 0.056 0.000 2.621 324 R HA 0.639 4.979 4.340 0.000 0.000 0.284 324 R C -1.804 174.443 176.300 -0.088 0.000 0.998 324 R CA -0.715 55.428 56.100 0.072 0.000 0.895 324 R CB 1.637 31.947 30.300 0.015 0.000 1.195 324 R HN 0.071 nan 8.270 nan 0.000 0.450 325 F N 1.534 121.540 119.950 0.093 0.000 2.588 325 F HA 0.591 5.119 4.527 0.000 0.000 0.314 325 F C -2.219 173.582 175.800 0.003 0.000 1.069 325 F CA -2.630 55.402 58.000 0.053 0.000 0.931 325 F CB 2.211 41.227 39.000 0.028 0.000 1.260 325 F HN 0.402 nan 8.300 nan 0.000 0.465 326 P HA 0.067 nan 4.420 nan 0.000 0.274 326 P C 0.788 178.121 177.300 0.054 0.000 1.237 326 P CA -0.302 62.835 63.100 0.062 0.000 0.793 326 P CB 1.308 33.027 31.700 0.031 0.000 0.977 327 L N 2.421 123.638 121.223 -0.010 0.000 2.051 327 L HA -0.235 4.105 4.340 0.000 0.000 0.214 327 L C 1.956 178.804 176.870 -0.038 0.000 1.076 327 L CA 2.162 56.983 54.840 -0.033 0.000 0.758 327 L CB -1.551 40.468 42.059 -0.067 0.000 0.890 327 L HN 0.294 nan 8.230 nan 0.000 0.433 328 E N -0.212 119.973 120.200 -0.025 0.000 2.267 328 E HA -0.166 4.184 4.350 0.000 0.000 0.197 328 E C 1.304 177.887 176.600 -0.030 0.000 0.998 328 E CA 1.107 57.491 56.400 -0.028 0.000 0.830 328 E CB -0.147 29.545 29.700 -0.013 0.000 0.751 328 E HN 0.492 nan 8.360 nan 0.000 0.491 329 K N -0.164 120.236 120.400 -0.001 0.000 2.570 329 K HA 0.317 4.637 4.320 0.000 0.000 0.210 329 K C 1.181 177.690 176.600 -0.152 0.000 1.048 329 K CA 0.175 56.452 56.287 -0.017 0.000 1.167 329 K CB 0.799 33.386 32.500 0.145 0.000 0.892 329 K HN 0.045 nan 8.250 nan 0.000 0.480 330 A N 1.049 123.779 122.820 -0.150 0.000 1.908 330 A HA -0.195 4.125 4.320 0.000 0.000 0.218 330 A C 1.996 179.408 177.584 -0.288 0.000 1.181 330 A CA 1.293 53.216 52.037 -0.190 0.000 0.627 330 A CB -0.307 18.560 19.000 -0.223 0.000 0.818 330 A HN 0.342 nan 8.150 nan 0.000 0.445 331 L N -0.366 120.662 121.223 -0.326 0.000 2.012 331 L HA -0.202 4.139 4.340 0.000 0.000 0.210 331 L C 2.367 179.078 176.870 -0.265 0.000 1.073 331 L CA 2.463 57.091 54.840 -0.353 0.000 0.748 331 L CB -0.409 41.509 42.059 -0.235 0.000 0.891 331 L HN 0.435 nan 8.230 nan 0.000 0.431 332 E N -0.681 119.364 120.200 -0.259 0.000 2.110 332 E HA -0.160 4.190 4.350 0.000 0.000 0.193 332 E C 2.189 178.443 176.600 -0.576 0.000 0.988 332 E CA 1.226 57.453 56.400 -0.287 0.000 0.804 332 E CB -0.422 29.168 29.700 -0.183 0.000 0.745 332 E HN 0.587 nan 8.360 nan 0.000 0.458 333 A N 0.037 122.320 122.820 -0.896 0.000 1.902 333 A HA -0.145 4.175 4.320 0.000 0.000 0.217 333 A C 1.823 179.210 177.584 -0.328 0.000 1.181 333 A CA 1.085 52.488 52.037 -1.056 0.000 0.623 333 A CB -0.646 17.892 19.000 -0.769 0.000 0.818 333 A HN 0.209 nan 8.150 nan 0.000 0.443 334 F N 0.475 120.170 119.950 -0.425 0.000 2.206 334 F HA -0.053 4.474 4.527 0.000 0.000 0.298 334 F C 2.464 178.246 175.800 -0.031 0.000 1.090 334 F CA 1.309 59.124 58.000 -0.308 0.000 1.323 334 F CB -0.199 38.313 39.000 -0.814 0.000 1.028 334 F HN 0.227 nan 8.300 nan 0.000 0.492 335 E N -0.467 119.791 120.200 0.097 0.000 2.106 335 E HA -0.129 4.221 4.350 0.000 0.000 0.192 335 E C 2.191 178.871 176.600 0.133 0.000 0.984 335 E CA 1.609 58.121 56.400 0.187 0.000 0.806 335 E CB -0.756 29.006 29.700 0.103 0.000 0.750 335 E HN 0.316 nan 8.360 nan 0.000 0.458 336 T N 1.118 115.692 114.554 0.034 0.000 2.821 336 T HA -0.106 4.244 4.350 0.000 0.000 0.267 336 T C 1.543 176.291 174.700 0.079 0.000 1.046 336 T CA 0.712 62.835 62.100 0.039 0.000 1.139 336 T CB -0.355 68.510 68.868 -0.005 0.000 0.871 336 T HN 0.147 nan 8.240 nan 0.000 0.454 337 F N 2.155 122.083 119.950 -0.036 0.000 2.134 337 F HA -0.079 4.448 4.527 0.000 0.000 0.299 337 F C 2.150 177.973 175.800 0.038 0.000 1.097 337 F CA 1.309 59.294 58.000 -0.026 0.000 1.264 337 F CB -0.127 38.801 39.000 -0.120 0.000 1.001 337 F HN -0.022 nan 8.300 nan 0.000 0.479 338 K N -0.004 120.580 120.400 0.307 0.000 2.152 338 K HA -0.174 4.147 4.320 0.000 0.000 0.206 338 K C 1.730 178.362 176.600 0.054 0.000 1.048 338 K CA 1.178 57.595 56.287 0.217 0.000 0.933 338 K CB -0.161 32.493 32.500 0.256 0.000 0.721 338 K HN 0.135 nan 8.250 nan 0.000 0.447 339 K N -0.094 120.325 120.400 0.031 0.000 2.442 339 K HA -0.055 4.266 4.320 0.000 0.000 0.198 339 K C 1.187 177.755 176.600 -0.055 0.000 1.044 339 K CA 0.913 57.201 56.287 0.002 0.000 0.948 339 K CB -0.580 31.932 32.500 0.019 0.000 0.762 339 K HN 0.411 nan 8.250 nan 0.000 0.472 340 G N 1.938 110.650 108.800 -0.147 0.000 2.380 340 G HA2 -0.266 3.695 3.960 0.000 0.000 0.298 340 G HA3 -0.266 3.695 3.960 0.000 0.000 0.298 340 G C 0.601 175.420 174.900 -0.135 0.000 0.989 340 G CA 0.613 45.583 45.100 -0.216 0.000 0.836 340 G HN 0.338 nan 8.290 nan 0.000 0.511 341 L N -0.322 120.846 121.223 -0.091 0.000 2.554 341 L HA 0.518 4.858 4.340 0.000 0.000 0.225 341 L C 1.754 178.605 176.870 -0.032 0.000 1.104 341 L CA 1.512 56.327 54.840 -0.041 0.000 0.866 341 L CB -0.104 41.953 42.059 -0.003 0.000 1.047 341 L HN 0.322 nan 8.230 nan 0.000 0.468 342 G N -2.106 106.660 108.800 -0.057 0.000 3.008 342 G HA2 0.425 4.385 3.960 0.000 0.000 0.181 342 G HA3 0.425 4.385 3.960 0.000 0.000 0.181 342 G C -0.154 174.715 174.900 -0.052 0.000 1.309 342 G CA 0.047 45.136 45.100 -0.019 0.000 1.009 342 G HN -0.006 nan 8.290 nan 0.000 0.584 343 L N -2.595 118.621 121.223 -0.012 0.000 2.692 343 L HA 0.546 4.886 4.340 0.000 0.000 0.175 343 L C -0.289 176.608 176.870 0.044 0.000 1.112 343 L CA 0.625 55.462 54.840 -0.006 0.000 0.908 343 L CB 0.378 42.442 42.059 0.008 0.000 1.672 343 L HN 0.403 nan 8.230 nan 0.000 0.500 344 K N 0.538 120.981 120.400 0.072 0.000 2.507 344 K HA 0.596 4.916 4.320 0.000 0.000 0.252 344 K C -1.534 175.144 176.600 0.131 0.000 0.943 344 K CA -0.302 56.047 56.287 0.102 0.000 0.808 344 K CB 1.075 33.617 32.500 0.069 0.000 1.142 344 K HN 0.113 nan 8.250 nan 0.000 0.426 345 I N 4.945 125.612 120.570 0.163 0.000 2.354 345 I HA 0.361 4.532 4.170 0.000 0.000 0.292 345 I C -0.224 175.983 176.117 0.151 0.000 0.989 345 I CA -0.806 60.618 61.300 0.207 0.000 1.188 345 I CB 1.459 39.601 38.000 0.237 0.000 1.342 345 I HN 0.366 nan 8.210 nan 0.000 0.457 346 M N 7.057 126.761 119.600 0.174 0.000 2.238 346 M HA 0.474 4.954 4.480 0.000 0.000 0.350 346 M C -0.638 175.757 176.300 0.159 0.000 1.138 346 M CA -0.505 54.870 55.300 0.126 0.000 1.040 346 M CB 1.645 34.306 32.600 0.101 0.000 1.639 346 M HN 0.399 nan 8.290 nan 0.000 0.451 347 L N 4.351 125.631 121.223 0.095 0.000 2.307 347 L HA 0.411 4.751 4.340 0.000 0.000 0.284 347 L C 0.080 176.957 176.870 0.013 0.000 1.023 347 L CA -0.838 54.051 54.840 0.082 0.000 0.810 347 L CB 1.145 43.232 42.059 0.046 0.000 1.231 347 L HN 0.447 nan 8.230 nan 0.000 0.423 348 K N 2.829 123.221 120.400 -0.014 0.000 2.292 348 K HA 0.257 4.577 4.320 0.000 0.000 0.270 348 K C 0.102 176.602 176.600 -0.166 0.000 1.062 348 K CA -0.337 55.873 56.287 -0.128 0.000 0.916 348 K CB 1.446 33.869 32.500 -0.129 0.000 1.166 348 K HN 0.662 nan 8.250 nan 0.000 0.458 349 C N 0.392 119.560 119.300 -0.220 0.000 2.563 349 C HA 0.059 4.520 4.460 0.000 0.000 0.268 349 C C 0.835 175.670 174.990 -0.258 0.000 1.365 349 C CA -0.137 58.757 59.018 -0.208 0.000 1.754 349 C CB -0.305 27.320 27.740 -0.192 0.000 1.932 349 C HN 0.653 nan 8.230 nan 0.000 0.536 350 D N 1.153 121.339 120.400 -0.357 0.000 2.396 350 D HA 0.208 4.848 4.640 0.000 0.000 0.225 350 D C -1.756 174.397 176.300 -0.245 0.000 1.121 350 D CA -1.858 51.945 54.000 -0.327 0.000 0.853 350 D CB 1.341 41.888 40.800 -0.422 0.000 1.043 350 D HN 0.064 nan 8.370 nan 0.000 0.500 351 P HA -0.127 nan 4.420 nan 0.000 0.219 351 P C 1.258 178.509 177.300 -0.081 0.000 1.146 351 P CA 0.898 63.938 63.100 -0.100 0.000 0.808 351 P CB 0.217 31.881 31.700 -0.060 0.000 0.779 352 S N -2.299 113.354 115.700 -0.078 0.000 2.522 352 S HA -0.039 4.431 4.470 0.000 0.000 0.227 352 S C 0.545 175.122 174.600 -0.040 0.000 0.986 352 S CA 0.537 58.713 58.200 -0.041 0.000 0.929 352 S CB -0.567 62.624 63.200 -0.016 0.000 0.769 352 S HN 0.038 nan 8.310 nan 0.000 0.529 353 D N -0.073 120.269 120.400 -0.097 0.000 2.365 353 D HA 0.236 4.876 4.640 0.000 0.000 0.235 353 D C -0.224 175.964 176.300 -0.188 0.000 1.368 353 D CA -0.249 53.714 54.000 -0.061 0.000 1.001 353 D CB 1.109 41.945 40.800 0.060 0.000 1.364 353 D HN -0.091 nan 8.370 nan 0.000 0.577 354 Q N 1.805 121.545 119.800 -0.100 0.000 2.220 354 Q HA 0.228 4.568 4.340 0.000 0.000 0.205 354 Q C -0.263 175.729 176.000 -0.015 0.000 0.865 354 Q CA -0.055 55.682 55.803 -0.111 0.000 0.960 354 Q CB 0.096 28.790 28.738 -0.074 0.000 1.097 354 Q HN 0.515 nan 8.270 nan 0.000 0.493 355 N N 1.433 120.173 118.700 0.066 0.000 2.445 355 N HA 0.167 4.908 4.740 0.000 0.000 0.264 355 N C -2.471 173.158 175.510 0.198 0.000 1.227 355 N CA -1.246 51.871 53.050 0.111 0.000 0.963 355 N CB 0.362 38.919 38.487 0.116 0.000 1.188 355 N HN -0.091 nan 8.380 nan 0.000 0.491 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.191 63.100 0.153 0.000 0.800 356 P CB 0.000 31.747 31.700 0.078 0.000 0.726