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 2yz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIEVVNVSH IFHRGTPLEK KALENVSLVI NEGECLLVAG NTGSGKSTLL DATA SEQUENCE QIVAGLIEPT SGDVLYDGER KKGYEIRRNI GIAFQYPEDQ FFAERVFDEV DATA SEQUENCE AFAVKNFYPD RDPVPLVKKA MEFVGLDFDS FKDRVPFFLS GGEKRRVAIA DATA SEQUENCE SVIVHEPDIL ILDEPLVGLD REGKTDLLRI VEKWKTLGKT VILISHDIET DATA SEQUENCE VINHVDRVVV LEKGKKVFDG TRMEFLEKYD PRFFTSKMLV MRRLVLKGED DATA SEQUENCE PFSMSDDELL ERVCNS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 R N 4.688 125.206 120.500 0.029 0.000 2.442 2 R HA 0.494 4.835 4.340 0.001 0.000 0.291 2 R C -1.231 175.059 176.300 -0.017 0.000 1.069 2 R CA -0.022 56.081 56.100 0.003 0.000 1.022 2 R CB 0.587 30.880 30.300 -0.011 0.000 0.976 2 R HN 0.608 nan 8.270 nan 0.000 0.443 3 I N 3.804 124.341 120.570 -0.055 0.000 2.404 3 I HA 0.280 4.451 4.170 0.001 0.000 0.293 3 I C -0.284 175.738 176.117 -0.158 0.000 0.992 3 I CA -0.392 60.816 61.300 -0.154 0.000 1.149 3 I CB 1.522 39.453 38.000 -0.117 0.000 1.315 3 I HN 0.775 nan 8.210 nan 0.000 0.446 4 E N 5.662 125.730 120.200 -0.221 0.000 2.241 4 E HA 0.495 4.845 4.350 0.001 0.000 0.263 4 E C -1.717 174.773 176.600 -0.184 0.000 0.882 4 E CA -0.529 55.776 56.400 -0.159 0.000 0.769 4 E CB 2.294 31.925 29.700 -0.114 0.000 1.185 4 E HN 0.340 nan 8.360 nan 0.000 0.415 5 V N 4.441 124.272 119.914 -0.138 0.000 2.432 5 V HA 0.271 4.392 4.120 0.001 0.000 0.275 5 V C -0.218 175.825 176.094 -0.084 0.000 1.043 5 V CA -0.618 61.611 62.300 -0.119 0.000 0.925 5 V CB 1.386 33.153 31.823 -0.093 0.000 0.985 5 V HN 0.501 nan 8.190 nan 0.000 0.466 6 V N 4.976 124.846 119.914 -0.074 0.000 2.325 6 V HA 0.386 4.506 4.120 0.001 0.000 0.280 6 V C 0.513 176.584 176.094 -0.037 0.000 1.016 6 V CA -0.617 61.651 62.300 -0.052 0.000 0.818 6 V CB 0.647 32.441 31.823 -0.049 0.000 1.019 6 V HN 1.052 nan 8.190 nan 0.000 0.434 7 N N 3.625 122.307 118.700 -0.030 0.000 2.725 7 N HA -0.178 4.563 4.740 0.001 0.000 0.251 7 N C -0.516 174.984 175.510 -0.017 0.000 1.031 7 N CA 0.615 53.652 53.050 -0.020 0.000 0.720 7 N CB -0.583 37.894 38.487 -0.017 0.000 0.930 7 N HN 0.434 nan 8.380 nan 0.000 0.543 8 V N 0.995 120.897 119.914 -0.020 0.000 2.488 8 V HA 0.426 4.547 4.120 0.001 0.000 0.277 8 V C 0.655 176.747 176.094 -0.003 0.000 1.046 8 V CA -0.065 62.226 62.300 -0.014 0.000 0.986 8 V CB 1.466 33.273 31.823 -0.027 0.000 0.989 8 V HN 0.412 nan 8.190 nan 0.000 0.475 9 S N 3.837 119.542 115.700 0.008 0.000 2.600 9 S HA 0.665 5.136 4.470 0.001 0.000 0.300 9 S C -0.907 173.723 174.600 0.050 0.000 1.087 9 S CA -0.608 57.598 58.200 0.010 0.000 0.965 9 S CB 1.696 64.890 63.200 -0.009 0.000 1.089 9 S HN 0.843 nan 8.310 nan 0.000 0.496 10 H N 0.713 119.701 119.070 -0.137 0.000 3.026 10 H HA 0.494 5.051 4.556 0.001 0.000 0.352 10 H C -1.857 173.282 175.328 -0.315 0.000 1.090 10 H CA -0.470 55.435 56.048 -0.238 0.000 1.268 10 H CB 0.966 30.543 29.762 -0.309 0.000 1.816 10 H HN 0.506 nan 8.280 nan 0.000 0.518 11 I N 4.863 124.913 120.570 -0.867 0.000 2.498 11 I HA 0.212 4.382 4.170 0.001 0.000 0.290 11 I C -0.863 174.805 176.117 -0.749 0.000 1.032 11 I CA -0.651 60.282 61.300 -0.611 0.000 1.073 11 I CB 1.503 39.334 38.000 -0.282 0.000 1.251 11 I HN 0.274 nan 8.210 nan 0.000 0.426 12 F N 3.924 123.740 119.950 -0.223 0.000 2.397 12 F HA 0.430 4.957 4.527 0.001 0.000 0.331 12 F C 1.056 176.791 175.800 -0.108 0.000 1.090 12 F CA -0.362 57.490 58.000 -0.247 0.000 1.065 12 F CB 0.328 39.188 39.000 -0.233 0.000 1.184 12 F HN 0.479 nan 8.300 nan 0.000 0.499 13 H N -0.189 118.989 119.070 0.180 0.000 2.820 13 H HA -0.197 4.360 4.556 0.001 0.000 0.295 13 H C 0.852 176.210 175.328 0.051 0.000 1.187 13 H CA 0.471 56.580 56.048 0.101 0.000 1.144 13 H CB -0.940 28.882 29.762 0.099 0.000 1.354 13 H HN 0.613 nan 8.280 nan 0.000 0.395 14 R N 0.574 121.129 120.500 0.093 0.000 2.538 14 R HA 0.080 4.420 4.340 0.001 0.000 0.273 14 R C 1.544 177.876 176.300 0.053 0.000 0.967 14 R CA 1.764 57.891 56.100 0.046 0.000 1.101 14 R CB -0.061 30.236 30.300 -0.005 0.000 0.908 14 R HN 0.610 nan 8.270 nan 0.000 0.411 15 G N 2.054 110.877 108.800 0.039 0.000 2.304 15 G HA2 -0.361 3.600 3.960 0.001 0.000 0.252 15 G HA3 -0.361 3.600 3.960 0.001 0.000 0.252 15 G C 0.263 175.184 174.900 0.036 0.000 1.014 15 G CA 0.696 45.815 45.100 0.032 0.000 0.619 15 G HN 0.910 nan 8.290 nan 0.000 0.525 16 T N -0.835 113.750 114.554 0.052 0.000 2.874 16 T HA 0.648 4.998 4.350 0.001 0.000 0.281 16 T C -0.697 174.022 174.700 0.032 0.000 0.994 16 T CA -0.691 61.433 62.100 0.039 0.000 1.015 16 T CB 2.220 71.111 68.868 0.039 0.000 1.028 16 T HN 0.026 nan 8.240 nan 0.000 0.523 17 P HA 0.128 nan 4.420 nan 0.000 0.242 17 P C 1.045 178.350 177.300 0.008 0.000 1.197 17 P CA 0.464 63.570 63.100 0.010 0.000 0.765 17 P CB -0.094 31.605 31.700 -0.001 0.000 0.936 18 L N -0.753 120.468 121.223 -0.003 0.000 2.592 18 L HA 0.188 4.529 4.340 0.001 0.000 0.227 18 L C 1.244 178.177 176.870 0.105 0.000 1.127 18 L CA -0.256 54.573 54.840 -0.018 0.000 0.884 18 L CB -0.577 41.349 42.059 -0.222 0.000 1.065 18 L HN 0.003 nan 8.230 nan 0.000 0.457 19 E N 2.729 123.001 120.200 0.120 0.000 2.608 19 E HA -0.107 4.243 4.350 0.001 0.000 0.259 19 E C -0.054 176.632 176.600 0.142 0.000 0.951 19 E CA 0.548 57.037 56.400 0.148 0.000 0.945 19 E CB 0.460 30.211 29.700 0.085 0.000 0.916 19 E HN 0.070 nan 8.360 nan 0.000 0.477 20 K N 4.501 125.009 120.400 0.180 0.000 2.578 20 K HA 0.166 4.486 4.320 0.001 0.000 0.250 20 K C -1.111 175.550 176.600 0.103 0.000 0.955 20 K CA -0.756 55.629 56.287 0.164 0.000 0.825 20 K CB 1.095 33.742 32.500 0.245 0.000 1.151 20 K HN 0.333 nan 8.250 nan 0.000 0.432 21 K N 3.622 124.050 120.400 0.046 0.000 2.336 21 K HA 0.130 4.451 4.320 0.001 0.000 0.290 21 K C 0.501 177.113 176.600 0.020 0.000 1.067 21 K CA 0.171 56.452 56.287 -0.011 0.000 0.962 21 K CB 0.718 33.214 32.500 -0.008 0.000 1.008 21 K HN 0.744 nan 8.250 nan 0.000 0.467 22 A N 5.570 128.376 122.820 -0.023 0.000 1.970 22 A HA 0.111 4.432 4.320 0.001 0.000 0.216 22 A C 0.443 178.056 177.584 0.048 0.000 1.170 22 A CA 0.705 52.783 52.037 0.068 0.000 0.645 22 A CB 0.096 19.150 19.000 0.089 0.000 0.816 22 A HN 0.635 nan 8.150 nan 0.000 0.447 23 L N -1.099 120.131 121.223 0.011 0.000 2.422 23 L HA 0.472 4.813 4.340 0.001 0.000 0.264 23 L C -0.768 176.107 176.870 0.008 0.000 0.984 23 L CA -0.441 54.410 54.840 0.019 0.000 0.819 23 L CB 2.465 44.535 42.059 0.018 0.000 1.330 23 L HN 0.280 nan 8.230 nan 0.000 0.410 24 E N 2.633 122.841 120.200 0.013 0.000 2.279 24 E HA 0.286 4.637 4.350 0.001 0.000 0.252 24 E C -0.830 175.774 176.600 0.006 0.000 0.894 24 E CA -0.467 55.938 56.400 0.007 0.000 0.785 24 E CB 0.785 30.491 29.700 0.012 0.000 1.237 24 E HN 0.696 nan 8.360 nan 0.000 0.418 25 N N 1.511 120.211 118.700 0.000 0.000 2.725 25 N HA -0.180 4.560 4.740 0.001 0.000 0.251 25 N C -0.980 174.527 175.510 -0.005 0.000 1.031 25 N CA 0.603 53.651 53.050 -0.003 0.000 0.720 25 N CB -0.763 37.723 38.487 -0.001 0.000 0.930 25 N HN 0.145 nan 8.380 nan 0.000 0.543 26 V N 0.421 120.331 119.914 -0.007 0.000 2.461 26 V HA 0.342 4.463 4.120 0.001 0.000 0.275 26 V C 0.624 176.704 176.094 -0.024 0.000 1.047 26 V CA -0.140 62.153 62.300 -0.011 0.000 0.955 26 V CB 1.663 33.480 31.823 -0.009 0.000 0.988 26 V HN 0.256 nan 8.190 nan 0.000 0.471 27 S N 5.434 121.118 115.700 -0.027 0.000 2.472 27 S HA 0.857 5.327 4.470 0.001 0.000 0.303 27 S C -0.749 173.824 174.600 -0.045 0.000 1.099 27 S CA -0.503 57.674 58.200 -0.038 0.000 1.077 27 S CB 1.564 64.743 63.200 -0.036 0.000 1.031 27 S HN 0.629 nan 8.310 nan 0.000 0.487 28 L N 3.152 124.341 121.223 -0.056 0.000 2.565 28 L HA 0.643 4.983 4.340 0.001 0.000 0.261 28 L C -1.775 175.055 176.870 -0.067 0.000 0.932 28 L CA -0.434 54.371 54.840 -0.059 0.000 0.878 28 L CB 1.518 43.545 42.059 -0.055 0.000 1.333 28 L HN 0.448 nan 8.230 nan 0.000 0.409 29 V N 5.746 125.623 119.914 -0.061 0.000 2.483 29 V HA 0.574 4.694 4.120 0.001 0.000 0.295 29 V C -0.136 175.927 176.094 -0.051 0.000 1.035 29 V CA -0.263 62.001 62.300 -0.060 0.000 0.896 29 V CB 1.614 33.406 31.823 -0.052 0.000 0.986 29 V HN 0.624 nan 8.190 nan 0.000 0.447 30 I N 4.421 124.960 120.570 -0.050 0.000 2.448 30 I HA 0.420 4.590 4.170 0.001 0.000 0.281 30 I C -0.151 175.953 176.117 -0.021 0.000 1.027 30 I CA -0.439 60.842 61.300 -0.032 0.000 1.111 30 I CB 1.273 39.258 38.000 -0.026 0.000 1.236 30 I HN 0.507 nan 8.210 nan 0.000 0.452 31 N N 4.601 123.292 118.700 -0.014 0.000 2.515 31 N HA 0.120 4.860 4.740 0.001 0.000 0.279 31 N C -0.104 175.408 175.510 0.003 0.000 1.164 31 N CA -0.443 52.602 53.050 -0.009 0.000 0.982 31 N CB 1.462 39.942 38.487 -0.012 0.000 1.170 31 N HN 0.623 nan 8.380 nan 0.000 0.474 32 E N 0.164 120.365 120.200 0.003 0.000 2.585 32 E HA -0.014 4.337 4.350 0.001 0.000 0.252 32 E C 0.648 177.251 176.600 0.006 0.000 0.981 32 E CA 0.652 57.056 56.400 0.007 0.000 0.943 32 E CB -0.107 29.590 29.700 -0.004 0.000 0.923 32 E HN 0.819 nan 8.360 nan 0.000 0.486 33 G N 3.837 112.649 108.800 0.020 0.000 2.194 33 G HA2 -0.270 3.691 3.960 0.001 0.000 0.236 33 G HA3 -0.270 3.691 3.960 0.001 0.000 0.236 33 G C 0.027 174.947 174.900 0.033 0.000 0.987 33 G CA 0.165 45.276 45.100 0.018 0.000 0.635 33 G HN 0.616 nan 8.290 nan 0.000 0.520 34 E N -0.167 120.051 120.200 0.030 0.000 2.392 34 E HA 0.346 4.696 4.350 0.001 0.000 0.264 34 E C 0.068 176.689 176.600 0.035 0.000 1.024 34 E CA 0.162 56.574 56.400 0.021 0.000 0.903 34 E CB 1.241 30.945 29.700 0.007 0.000 0.963 34 E HN 0.273 nan 8.360 nan 0.000 0.432 35 C N 5.125 124.437 119.300 0.019 0.000 2.239 35 C HA 0.459 4.920 4.460 0.001 0.000 0.325 35 C C -0.745 174.235 174.990 -0.017 0.000 1.231 35 C CA -0.587 58.441 59.018 0.017 0.000 1.652 35 C CB -1.123 26.628 27.740 0.020 0.000 2.284 35 C HN 0.519 nan 8.230 nan 0.000 0.499 36 L N 7.120 128.330 121.223 -0.022 0.000 2.341 36 L HA 0.755 5.096 4.340 0.001 0.000 0.278 36 L C -0.811 176.019 176.870 -0.067 0.000 1.005 36 L CA -0.337 54.477 54.840 -0.043 0.000 0.818 36 L CB 1.576 43.615 42.059 -0.034 0.000 1.259 36 L HN 0.671 nan 8.230 nan 0.000 0.418 37 L N 6.262 127.430 121.223 -0.092 0.000 2.272 37 L HA 0.614 4.954 4.340 0.001 0.000 0.289 37 L C -1.098 175.704 176.870 -0.113 0.000 1.032 37 L CA -0.155 54.613 54.840 -0.120 0.000 0.810 37 L CB 1.561 43.519 42.059 -0.169 0.000 1.205 37 L HN 0.429 nan 8.230 nan 0.000 0.422 38 V N 5.998 125.853 119.914 -0.099 0.000 2.350 38 V HA 0.844 4.965 4.120 0.001 0.000 0.276 38 V C 0.488 176.532 176.094 -0.082 0.000 1.028 38 V CA 0.127 62.380 62.300 -0.078 0.000 0.860 38 V CB 0.483 32.269 31.823 -0.061 0.000 0.990 38 V HN 1.030 nan 8.190 nan 0.000 0.453 39 A N 3.782 126.557 122.820 -0.074 0.000 2.437 39 A HA 1.095 5.415 4.320 0.001 0.000 0.288 39 A C 0.143 177.733 177.584 0.011 0.000 1.201 39 A CA -0.269 51.736 52.037 -0.052 0.000 0.795 39 A CB 1.932 20.864 19.000 -0.114 0.000 1.359 39 A HN 1.863 nan 8.150 nan 0.000 0.435 40 G N -0.380 108.459 108.800 0.065 0.000 2.339 40 G HA2 0.288 4.248 3.960 0.001 0.000 0.381 40 G HA3 0.288 4.248 3.960 0.001 0.000 0.381 40 G C -1.239 173.748 174.900 0.145 0.000 1.400 40 G CA -0.775 44.396 45.100 0.117 0.000 1.002 40 G HN 0.966 nan 8.290 nan 0.000 0.633 41 N N -0.007 118.788 118.700 0.157 0.000 2.305 41 N HA 0.221 4.961 4.740 0.001 0.000 0.232 41 N C 0.844 176.424 175.510 0.117 0.000 1.274 41 N CA 0.655 53.785 53.050 0.135 0.000 0.870 41 N CB 0.066 38.632 38.487 0.131 0.000 1.105 41 N HN 0.644 nan 8.380 nan 0.000 0.436 42 T N 0.680 115.295 114.554 0.102 0.000 2.908 42 T HA 0.286 4.637 4.350 0.001 0.000 0.301 42 T C 1.373 176.123 174.700 0.085 0.000 1.019 42 T CA 1.058 63.214 62.100 0.093 0.000 1.152 42 T CB -0.011 68.902 68.868 0.075 0.000 0.966 42 T HN 0.700 nan 8.240 nan 0.000 0.540 43 G N 2.550 111.402 108.800 0.087 0.000 2.162 43 G HA2 -0.342 3.619 3.960 0.001 0.000 0.260 43 G HA3 -0.342 3.619 3.960 0.001 0.000 0.260 43 G C 1.119 176.078 174.900 0.099 0.000 0.976 43 G CA 0.710 45.867 45.100 0.095 0.000 0.655 43 G HN 1.029 nan 8.290 nan 0.000 0.533 44 S N -0.548 115.209 115.700 0.096 0.000 2.555 44 S HA 0.374 4.844 4.470 0.001 0.000 0.230 44 S C 2.279 176.930 174.600 0.085 0.000 0.978 44 S CA 1.393 59.649 58.200 0.093 0.000 0.934 44 S CB 0.052 63.310 63.200 0.097 0.000 0.766 44 S HN 2.384 nan 8.310 nan 0.000 0.533 45 G N 2.426 111.280 108.800 0.091 0.000 2.175 45 G HA2 -0.360 3.600 3.960 0.001 0.000 0.244 45 G HA3 -0.360 3.600 3.960 0.001 0.000 0.244 45 G C 0.841 175.774 174.900 0.055 0.000 0.982 45 G CA 0.427 45.580 45.100 0.089 0.000 0.641 45 G HN 0.698 nan 8.290 nan 0.000 0.527 46 K N 0.611 121.035 120.400 0.040 0.000 2.063 46 K HA -0.058 4.263 4.320 0.001 0.000 0.208 46 K C 2.216 178.803 176.600 -0.022 0.000 1.048 46 K CA 2.097 58.387 56.287 0.006 0.000 0.928 46 K CB -0.488 32.011 32.500 -0.002 0.000 0.713 46 K HN 0.365 nan 8.250 nan 0.000 0.442 47 S N 0.888 116.575 115.700 -0.021 0.000 2.377 47 S HA -0.064 4.406 4.470 0.001 0.000 0.223 47 S C 2.036 176.605 174.600 -0.052 0.000 1.030 47 S CA 1.441 59.595 58.200 -0.078 0.000 0.970 47 S CB -0.352 62.790 63.200 -0.096 0.000 0.830 47 S HN 0.405 nan 8.310 nan 0.000 0.473 48 T N 3.137 117.710 114.554 0.031 0.000 2.720 48 T HA -0.064 4.286 4.350 0.001 0.000 0.268 48 T C 1.776 176.468 174.700 -0.013 0.000 1.037 48 T CA 1.166 63.310 62.100 0.074 0.000 1.144 48 T CB -0.554 68.445 68.868 0.217 0.000 0.864 48 T HN 0.174 nan 8.240 nan 0.000 0.444 49 L N 0.883 122.095 121.223 -0.018 0.000 2.021 49 L HA -0.106 4.234 4.340 0.001 0.000 0.215 49 L C 2.065 178.908 176.870 -0.046 0.000 1.074 49 L CA 1.822 56.639 54.840 -0.038 0.000 0.760 49 L CB -0.602 41.441 42.059 -0.026 0.000 0.889 49 L HN 0.284 nan 8.230 nan 0.000 0.433 50 L N -1.625 119.565 121.223 -0.055 0.000 2.341 50 L HA -0.096 4.245 4.340 0.001 0.000 0.214 50 L C 2.504 179.343 176.870 -0.051 0.000 1.115 50 L CA 0.580 55.385 54.840 -0.058 0.000 0.820 50 L CB -0.400 41.608 42.059 -0.085 0.000 0.944 50 L HN 0.349 nan 8.230 nan 0.000 0.452 51 Q N 0.155 119.916 119.800 -0.064 0.000 2.079 51 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 51 Q C 2.292 178.301 176.000 0.014 0.000 0.974 51 Q CA 1.497 57.290 55.803 -0.017 0.000 0.840 51 Q CB -0.030 28.710 28.738 0.004 0.000 0.898 51 Q HN 0.510 nan 8.270 nan 0.000 0.430 52 I N -0.344 120.209 120.570 -0.028 0.000 2.113 52 I HA -0.284 3.887 4.170 0.001 0.000 0.238 52 I C 2.195 178.339 176.117 0.045 0.000 1.070 52 I CA 0.925 62.207 61.300 -0.030 0.000 1.332 52 I CB -0.529 37.411 38.000 -0.099 0.000 1.044 52 I HN 0.045 nan 8.210 nan 0.000 0.402 53 V N 1.420 121.354 119.914 0.034 0.000 2.278 53 V HA -0.374 3.746 4.120 0.001 0.000 0.251 53 V C 2.663 178.872 176.094 0.191 0.000 1.062 53 V CA 2.250 64.605 62.300 0.091 0.000 1.038 53 V CB -1.111 30.727 31.823 0.026 0.000 0.646 53 V HN 0.570 nan 8.190 nan 0.000 0.447 54 A N -0.847 122.039 122.820 0.111 0.000 2.178 54 A HA 0.222 4.543 4.320 0.001 0.000 0.218 54 A C 2.035 179.675 177.584 0.094 0.000 1.157 54 A CA 1.411 53.513 52.037 0.108 0.000 0.689 54 A CB -0.712 18.342 19.000 0.091 0.000 0.787 54 A HN 1.465 nan 8.150 nan 0.000 0.465 55 G N -1.982 106.878 108.800 0.100 0.000 2.132 55 G HA2 -0.235 3.725 3.960 0.001 0.000 0.234 55 G HA3 -0.235 3.725 3.960 0.001 0.000 0.234 55 G C 0.607 175.555 174.900 0.080 0.000 0.989 55 G CA 0.452 45.589 45.100 0.063 0.000 0.676 55 G HN 0.463 nan 8.290 nan 0.000 0.522 56 L N -0.693 120.589 121.223 0.097 0.000 2.354 56 L HA 0.466 4.807 4.340 0.001 0.000 0.212 56 L C 1.268 178.199 176.870 0.102 0.000 1.091 56 L CA 0.604 55.514 54.840 0.118 0.000 0.828 56 L CB 0.206 42.373 42.059 0.180 0.000 0.973 56 L HN 0.267 nan 8.230 nan 0.000 0.461 57 I N 0.073 120.682 120.570 0.065 0.000 2.436 57 I HA 0.165 4.336 4.170 0.001 0.000 0.289 57 I C -0.215 175.894 176.117 -0.013 0.000 1.010 57 I CA -0.461 60.853 61.300 0.024 0.000 1.098 57 I CB 2.327 40.293 38.000 -0.056 0.000 1.266 57 I HN -0.002 nan 8.210 nan 0.000 0.434 58 E N 8.826 129.047 120.200 0.035 0.000 2.194 58 E HA 0.322 4.673 4.350 0.001 0.000 0.284 58 E C -2.295 174.326 176.600 0.035 0.000 1.035 58 E CA -1.700 54.727 56.400 0.045 0.000 0.836 58 E CB 1.021 30.770 29.700 0.081 0.000 1.070 58 E HN 0.238 nan 8.360 nan 0.000 0.401 59 P HA 0.047 nan 4.420 nan 0.000 0.279 59 P C 0.340 177.758 177.300 0.198 0.000 1.239 59 P CA -0.306 62.839 63.100 0.075 0.000 0.789 59 P CB 1.387 33.081 31.700 -0.010 0.000 0.933 60 T N 0.595 115.344 114.554 0.326 0.000 2.653 60 T HA -0.110 4.241 4.350 0.001 0.000 0.268 60 T C 1.049 175.769 174.700 0.034 0.000 1.035 60 T CA 2.034 64.170 62.100 0.060 0.000 1.154 60 T CB -0.379 68.420 68.868 -0.116 0.000 0.862 60 T HN 0.799 nan 8.240 nan 0.000 0.441 61 S N -1.317 114.406 115.700 0.039 0.000 2.607 61 S HA 0.647 5.117 4.470 0.001 0.000 0.273 61 S C -0.092 174.516 174.600 0.014 0.000 1.148 61 S CA -0.206 58.004 58.200 0.018 0.000 0.833 61 S CB 1.914 65.115 63.200 0.002 0.000 1.130 61 S HN 1.100 nan 8.310 nan 0.000 0.470 62 G N 1.045 109.848 108.800 0.005 0.000 2.760 62 G HA2 0.187 4.147 3.960 0.001 0.000 0.246 62 G HA3 0.187 4.147 3.960 0.001 0.000 0.246 62 G C -1.516 173.381 174.900 -0.004 0.000 1.359 62 G CA 0.066 45.163 45.100 -0.004 0.000 0.861 62 G HN 1.152 nan 8.290 nan 0.000 0.541 63 D N -1.923 118.466 120.400 -0.019 0.000 2.602 63 D HA 0.560 5.201 4.640 0.001 0.000 0.236 63 D C -0.540 175.723 176.300 -0.062 0.000 1.209 63 D CA -0.509 53.478 54.000 -0.021 0.000 0.831 63 D CB 2.120 42.912 40.800 -0.014 0.000 1.478 63 D HN 0.548 nan 8.370 nan 0.000 0.438 64 V N 1.287 121.153 119.914 -0.080 0.000 2.459 64 V HA 0.464 4.584 4.120 0.001 0.000 0.295 64 V C -0.378 175.522 176.094 -0.323 0.000 1.029 64 V CA -0.772 61.380 62.300 -0.247 0.000 0.874 64 V CB 1.174 32.810 31.823 -0.311 0.000 0.985 64 V HN 0.372 nan 8.190 nan 0.000 0.438 65 L N 4.588 125.584 121.223 -0.380 0.000 2.334 65 L HA 0.595 4.935 4.340 0.001 0.000 0.275 65 L C -1.291 175.313 176.870 -0.443 0.000 1.036 65 L CA -0.642 54.044 54.840 -0.257 0.000 0.807 65 L CB 1.409 43.394 42.059 -0.124 0.000 1.231 65 L HN 0.560 nan 8.230 nan 0.000 0.438 66 Y N 1.046 121.328 120.300 -0.029 0.000 2.363 66 Y HA 0.216 4.766 4.550 0.001 0.000 0.325 66 Y C -0.169 175.715 175.900 -0.027 0.000 0.984 66 Y CA -0.851 57.232 58.100 -0.028 0.000 1.248 66 Y CB 1.171 39.610 38.460 -0.035 0.000 1.116 66 Y HN 0.612 nan 8.280 nan 0.000 0.470 67 D N 2.729 123.170 120.400 0.069 0.000 2.945 67 D HA -0.188 4.453 4.640 0.001 0.000 0.225 67 D C 1.343 177.654 176.300 0.018 0.000 1.158 67 D CA 2.047 56.069 54.000 0.036 0.000 0.805 67 D CB -1.048 39.778 40.800 0.044 0.000 1.098 67 D HN 1.089 nan 8.370 nan 0.000 0.426 68 G N -0.636 108.163 108.800 -0.002 0.000 2.176 68 G HA2 -0.319 3.642 3.960 0.001 0.000 0.253 68 G HA3 -0.319 3.642 3.960 0.001 0.000 0.253 68 G C 0.062 174.964 174.900 0.004 0.000 0.979 68 G CA 0.559 45.653 45.100 -0.010 0.000 0.641 68 G HN 0.493 nan 8.290 nan 0.000 0.530 69 E N 0.070 120.291 120.200 0.034 0.000 2.202 69 E HA 0.587 4.937 4.350 0.001 0.000 0.272 69 E C 0.196 176.845 176.600 0.082 0.000 0.951 69 E CA -1.030 55.397 56.400 0.045 0.000 0.813 69 E CB 1.430 31.155 29.700 0.042 0.000 1.151 69 E HN 0.259 nan 8.360 nan 0.000 0.398 70 R N 1.793 122.327 120.500 0.057 0.000 2.491 70 R HA 0.199 4.539 4.340 0.001 0.000 0.283 70 R C -0.308 176.036 176.300 0.073 0.000 1.072 70 R CA 0.157 56.302 56.100 0.074 0.000 1.048 70 R CB 0.483 30.805 30.300 0.036 0.000 0.983 70 R HN 0.181 nan 8.270 nan 0.000 0.450 71 K N 2.879 123.344 120.400 0.109 0.000 2.513 71 K HA 0.227 4.548 4.320 0.001 0.000 0.251 71 K C -0.854 175.709 176.600 -0.061 0.000 0.939 71 K CA -0.834 55.429 56.287 -0.040 0.000 0.793 71 K CB 2.202 34.599 32.500 -0.172 0.000 1.241 71 K HN 0.429 nan 8.250 nan 0.000 0.431 72 K N 0.454 120.757 120.400 -0.162 0.000 2.436 72 K HA 0.037 4.357 4.320 0.001 0.000 0.275 72 K C 1.516 177.963 176.600 -0.256 0.000 0.999 72 K CA 0.426 56.619 56.287 -0.157 0.000 0.980 72 K CB 0.385 32.782 32.500 -0.172 0.000 0.919 72 K HN 0.826 nan 8.250 nan 0.000 0.484 73 G N 2.453 111.212 108.800 -0.069 0.000 2.606 73 G HA2 -0.335 3.626 3.960 0.001 0.000 0.221 73 G HA3 -0.335 3.626 3.960 0.001 0.000 0.221 73 G C 1.331 176.178 174.900 -0.087 0.000 1.152 73 G CA 1.594 46.662 45.100 -0.053 0.000 0.765 73 G HN 0.878 nan 8.290 nan 0.000 0.595 74 Y N 0.218 120.496 120.300 -0.037 0.000 2.509 74 Y HA 0.261 4.812 4.550 0.001 0.000 0.293 74 Y C 2.276 178.146 175.900 -0.050 0.000 1.133 74 Y CA 1.085 59.168 58.100 -0.029 0.000 1.283 74 Y CB -0.268 38.183 38.460 -0.015 0.000 1.001 74 Y HN 0.354 nan 8.280 nan 0.000 0.555 75 E N 0.874 120.604 120.200 -0.783 0.000 2.208 75 E HA -0.048 4.303 4.350 0.001 0.000 0.193 75 E C 1.338 177.736 176.600 -0.337 0.000 0.988 75 E CA 1.409 57.476 56.400 -0.555 0.000 0.828 75 E CB -0.099 29.243 29.700 -0.597 0.000 0.763 75 E HN 0.772 nan 8.360 nan 0.000 0.478 76 I N -2.663 117.681 120.570 -0.376 0.000 4.082 76 I HA 0.176 4.346 4.170 0.001 0.000 0.337 76 I C 1.553 177.554 176.117 -0.193 0.000 1.352 76 I CA -0.201 60.883 61.300 -0.360 0.000 1.097 76 I CB 0.232 37.788 38.000 -0.739 0.000 1.048 76 I HN -0.232 nan 8.210 nan 0.000 0.393 77 R N 1.835 122.277 120.500 -0.097 0.000 2.159 77 R HA -0.270 4.070 4.340 0.001 0.000 0.249 77 R C 2.233 178.577 176.300 0.073 0.000 1.136 77 R CA 2.236 58.351 56.100 0.025 0.000 0.951 77 R CB -0.976 29.378 30.300 0.090 0.000 0.876 77 R HN 0.476 nan 8.270 nan 0.000 0.440 78 R N 0.729 121.240 120.500 0.019 0.000 2.154 78 R HA -0.172 4.168 4.340 0.001 0.000 0.248 78 R C 1.587 177.940 176.300 0.087 0.000 1.155 78 R CA 2.151 58.194 56.100 -0.094 0.000 0.979 78 R CB -0.203 29.853 30.300 -0.407 0.000 0.869 78 R HN 0.307 nan 8.270 nan 0.000 0.452 79 N N -0.898 117.808 118.700 0.010 0.000 2.457 79 N HA 0.065 4.806 4.740 0.001 0.000 0.180 79 N C -0.463 175.094 175.510 0.079 0.000 1.050 79 N CA 0.714 53.779 53.050 0.024 0.000 0.906 79 N CB 0.423 38.899 38.487 -0.018 0.000 0.968 79 N HN 0.152 nan 8.380 nan 0.000 0.445 80 I N -0.127 120.510 120.570 0.110 0.000 2.439 80 I HA 0.351 4.521 4.170 0.001 0.000 0.285 80 I C 0.049 176.252 176.117 0.142 0.000 1.021 80 I CA -0.891 60.474 61.300 0.109 0.000 1.091 80 I CB 2.017 40.073 38.000 0.093 0.000 1.242 80 I HN -0.139 nan 8.210 nan 0.000 0.439 81 G N 6.940 115.795 108.800 0.091 0.000 2.320 81 G HA2 0.617 4.577 3.960 0.001 0.000 0.300 81 G HA3 0.617 4.577 3.960 0.001 0.000 0.300 81 G C -0.847 174.061 174.900 0.013 0.000 1.126 81 G CA -0.351 44.803 45.100 0.090 0.000 0.896 81 G HN 0.606 nan 8.290 nan 0.000 0.436 82 I N 2.573 123.191 120.570 0.080 0.000 2.389 82 I HA 0.651 4.822 4.170 0.001 0.000 0.288 82 I C 0.184 176.381 176.117 0.133 0.000 0.999 82 I CA -0.974 60.369 61.300 0.071 0.000 1.129 82 I CB 1.492 39.558 38.000 0.110 0.000 1.288 82 I HN 0.499 nan 8.210 nan 0.000 0.444 83 A N 7.753 130.604 122.820 0.052 0.000 2.260 83 A HA 0.526 4.846 4.320 0.001 0.000 0.308 83 A C -0.580 177.084 177.584 0.133 0.000 1.254 83 A CA -0.405 51.696 52.037 0.106 0.000 0.874 83 A CB 0.113 19.116 19.000 0.006 0.000 1.153 83 A HN 0.726 nan 8.150 nan 0.000 0.527 84 F N 0.786 120.714 119.950 -0.036 0.000 2.472 84 F HA 0.087 4.614 4.527 0.001 0.000 0.312 84 F C 1.538 177.307 175.800 -0.052 0.000 1.256 84 F CA 0.090 58.072 58.000 -0.029 0.000 1.275 84 F CB 0.645 39.642 39.000 -0.004 0.000 1.228 84 F HN 0.545 nan 8.300 nan 0.000 0.567 85 Q N 0.164 120.037 119.800 0.121 0.000 2.361 85 Q HA -0.057 4.284 4.340 0.001 0.000 0.276 85 Q C -1.033 175.043 176.000 0.127 0.000 1.022 85 Q CA 0.131 55.951 55.803 0.027 0.000 0.898 85 Q CB 0.057 28.846 28.738 0.086 0.000 1.246 85 Q HN 0.512 nan 8.270 nan 0.000 0.410 86 Y N 0.051 120.333 120.300 -0.029 0.000 2.981 86 Y HA -0.226 4.324 4.550 0.001 0.000 0.204 86 Y C -1.529 174.308 175.900 -0.105 0.000 1.265 86 Y CA 0.247 58.303 58.100 -0.074 0.000 0.941 86 Y CB -1.326 37.090 38.460 -0.072 0.000 1.254 86 Y HN 0.647 nan 8.280 nan 0.000 0.469 87 P HA -0.205 nan 4.420 nan 0.000 0.222 87 P C 1.336 178.482 177.300 -0.255 0.000 1.147 87 P CA 1.900 64.968 63.100 -0.053 0.000 0.790 87 P CB 0.225 31.920 31.700 -0.008 0.000 0.780 88 E N 0.639 120.601 120.200 -0.397 0.000 2.331 88 E HA -0.210 4.141 4.350 0.001 0.000 0.199 88 E C 0.766 176.832 176.600 -0.891 0.000 1.008 88 E CA 1.142 56.914 56.400 -1.048 0.000 0.843 88 E CB -1.161 28.140 29.700 -0.665 0.000 0.761 88 E HN 0.231 nan 8.360 nan 0.000 0.507 89 D N 1.049 121.229 120.400 -0.366 0.000 2.348 89 D HA -0.079 4.562 4.640 0.001 0.000 0.216 89 D C 1.361 177.558 176.300 -0.172 0.000 0.970 89 D CA 0.591 54.461 54.000 -0.217 0.000 0.889 89 D CB 0.001 40.736 40.800 -0.108 0.000 0.912 89 D HN 0.244 nan 8.370 nan 0.000 0.524 90 Q N -0.138 119.539 119.800 -0.205 0.000 2.403 90 Q HA 0.029 4.370 4.340 0.001 0.000 0.203 90 Q C 0.101 176.162 176.000 0.101 0.000 0.932 90 Q CA -0.099 55.670 55.803 -0.057 0.000 0.945 90 Q CB -0.061 28.653 28.738 -0.040 0.000 1.045 90 Q HN 0.209 nan 8.270 nan 0.000 0.511 91 F N 1.353 121.320 119.950 0.029 0.000 2.607 91 F HA -0.082 4.446 4.527 0.001 0.000 0.374 91 F C 1.393 177.203 175.800 0.018 0.000 1.104 91 F CA -0.375 57.618 58.000 -0.010 0.000 1.296 91 F CB -0.067 38.908 39.000 -0.043 0.000 1.085 91 F HN 0.035 nan 8.300 nan 0.000 0.584 92 F N 0.022 120.037 119.950 0.108 0.000 2.740 92 F HA 0.672 5.200 4.527 0.001 0.000 0.304 92 F C 0.673 176.469 175.800 -0.007 0.000 1.098 92 F CA -0.190 57.806 58.000 -0.006 0.000 1.258 92 F CB -0.692 38.226 39.000 -0.135 0.000 1.061 92 F HN 0.288 nan 8.300 nan 0.000 0.598 93 A N 1.287 123.488 122.820 -1.031 0.000 2.271 93 A HA 0.439 4.760 4.320 0.001 0.000 0.288 93 A C 0.713 178.100 177.584 -0.329 0.000 1.094 93 A CA -0.333 51.190 52.037 -0.857 0.000 0.828 93 A CB 0.351 18.736 19.000 -1.025 0.000 1.091 93 A HN 0.480 nan 8.150 nan 0.000 0.493 94 E N -0.306 119.787 120.200 -0.180 0.000 2.474 94 E HA 0.097 4.447 4.350 0.001 0.000 0.195 94 E C -0.056 176.518 176.600 -0.045 0.000 1.039 94 E CA 0.200 56.561 56.400 -0.066 0.000 0.881 94 E CB 0.074 29.766 29.700 -0.013 0.000 0.970 94 E HN 0.630 nan 8.360 nan 0.000 0.486 95 R N -1.673 118.773 120.500 -0.090 0.000 2.663 95 R HA 0.324 4.665 4.340 0.001 0.000 0.267 95 R C 0.313 176.567 176.300 -0.077 0.000 1.038 95 R CA -0.741 55.336 56.100 -0.038 0.000 0.886 95 R CB 0.708 31.019 30.300 0.019 0.000 1.249 95 R HN -0.220 nan 8.270 nan 0.000 0.463 96 V N 0.748 120.643 119.914 -0.030 0.000 2.332 96 V HA -0.224 3.896 4.120 0.001 0.000 0.248 96 V C 1.924 178.030 176.094 0.019 0.000 1.055 96 V CA 2.251 64.521 62.300 -0.050 0.000 1.038 96 V CB -0.822 31.028 31.823 0.046 0.000 0.651 96 V HN 0.719 nan 8.190 nan 0.000 0.450 97 F N 1.676 121.618 119.950 -0.014 0.000 2.091 97 F HA -0.261 4.266 4.527 0.001 0.000 0.299 97 F C 2.189 178.027 175.800 0.064 0.000 1.103 97 F CA 2.336 60.366 58.000 0.051 0.000 1.228 97 F CB -0.322 38.708 39.000 0.050 0.000 0.984 97 F HN 0.234 nan 8.300 nan 0.000 0.477 98 D N -0.091 120.414 120.400 0.175 0.000 2.117 98 D HA -0.184 4.457 4.640 0.001 0.000 0.197 98 D C 2.083 178.414 176.300 0.051 0.000 0.987 98 D CA 1.473 55.557 54.000 0.140 0.000 0.829 98 D CB -0.495 40.379 40.800 0.122 0.000 0.961 98 D HN 0.391 nan 8.370 nan 0.000 0.460 99 E N 0.616 120.719 120.200 -0.162 0.000 2.031 99 E HA -0.130 4.221 4.350 0.001 0.000 0.193 99 E C 1.993 178.640 176.600 0.078 0.000 0.994 99 E CA 0.999 57.289 56.400 -0.183 0.000 0.800 99 E CB -0.207 29.257 29.700 -0.393 0.000 0.752 99 E HN 0.069 nan 8.360 nan 0.000 0.447 100 V N 0.979 120.876 119.914 -0.029 0.000 2.427 100 V HA -0.209 3.911 4.120 0.001 0.000 0.248 100 V C 2.412 178.494 176.094 -0.020 0.000 1.051 100 V CA 1.772 64.070 62.300 -0.004 0.000 1.048 100 V CB -1.060 30.740 31.823 -0.038 0.000 0.666 100 V HN 0.448 nan 8.190 nan 0.000 0.456 101 A N -0.267 122.459 122.820 -0.156 0.000 1.930 101 A HA -0.204 4.116 4.320 0.001 0.000 0.217 101 A C 2.082 179.708 177.584 0.071 0.000 1.175 101 A CA 1.640 53.582 52.037 -0.157 0.000 0.627 101 A CB -0.737 18.083 19.000 -0.300 0.000 0.815 101 A HN 0.498 nan 8.150 nan 0.000 0.443 102 F N 1.382 121.386 119.950 0.090 0.000 2.115 102 F HA -0.252 4.275 4.527 0.001 0.000 0.300 102 F C 2.301 178.129 175.800 0.046 0.000 1.092 102 F CA 1.359 59.442 58.000 0.138 0.000 1.245 102 F CB -0.407 38.797 39.000 0.340 0.000 0.995 102 F HN 0.230 nan 8.300 nan 0.000 0.481 103 A N -0.941 121.880 122.820 0.001 0.000 2.239 103 A HA 0.067 4.387 4.320 0.001 0.000 0.209 103 A C 2.042 179.563 177.584 -0.105 0.000 1.171 103 A CA 1.255 53.227 52.037 -0.109 0.000 0.768 103 A CB -0.940 18.127 19.000 0.111 0.000 0.790 103 A HN 0.285 nan 8.150 nan 0.000 0.478 104 V N -0.611 119.270 119.914 -0.055 0.000 2.992 104 V HA -0.035 4.085 4.120 0.001 0.000 0.250 104 V C 2.029 178.146 176.094 0.038 0.000 1.090 104 V CA 1.148 63.507 62.300 0.099 0.000 1.101 104 V CB -0.206 31.676 31.823 0.098 0.000 0.743 104 V HN 0.298 nan 8.190 nan 0.000 0.468 105 K N 0.913 121.218 120.400 -0.158 0.000 2.365 105 K HA -0.045 4.276 4.320 0.001 0.000 0.199 105 K C 1.794 178.270 176.600 -0.207 0.000 1.045 105 K CA 1.053 57.261 56.287 -0.133 0.000 0.962 105 K CB -0.444 31.974 32.500 -0.136 0.000 0.759 105 K HN 0.568 nan 8.250 nan 0.000 0.469 106 N N 0.311 118.771 118.700 -0.399 0.000 2.197 106 N HA -0.092 4.648 4.740 0.001 0.000 0.184 106 N C 1.498 176.805 175.510 -0.337 0.000 1.030 106 N CA 1.052 53.834 53.050 -0.447 0.000 0.851 106 N CB -0.162 37.910 38.487 -0.692 0.000 1.003 106 N HN -0.093 nan 8.380 nan 0.000 0.430 107 F N -0.542 119.231 119.950 -0.296 0.000 2.216 107 F HA 0.051 4.578 4.527 0.001 0.000 0.300 107 F C 0.342 175.673 175.800 -0.782 0.000 1.085 107 F CA 0.744 58.406 58.000 -0.563 0.000 1.326 107 F CB -0.598 38.003 39.000 -0.664 0.000 1.027 107 F HN 0.093 nan 8.300 nan 0.000 0.497 108 Y N -0.102 120.260 120.300 0.104 0.000 2.511 108 Y HA 0.322 4.873 4.550 0.001 0.000 0.356 108 Y C -1.759 174.155 175.900 0.024 0.000 1.002 108 Y CA -2.462 55.678 58.100 0.067 0.000 1.127 108 Y CB -0.051 38.455 38.460 0.076 0.000 1.137 108 Y HN -0.154 nan 8.280 nan 0.000 0.652 109 P HA -0.102 nan 4.420 nan 0.000 0.225 109 P C 0.234 177.570 177.300 0.061 0.000 1.148 109 P CA 1.469 64.589 63.100 0.034 0.000 0.779 109 P CB 0.640 32.336 31.700 -0.007 0.000 0.780 110 D N -1.535 118.918 120.400 0.088 0.000 2.449 110 D HA 0.055 4.696 4.640 0.001 0.000 0.210 110 D C 0.934 177.287 176.300 0.087 0.000 1.094 110 D CA -0.044 54.002 54.000 0.075 0.000 0.846 110 D CB 0.465 41.301 40.800 0.060 0.000 1.003 110 D HN 0.132 nan 8.370 nan 0.000 0.504 111 R N 1.946 122.518 120.500 0.120 0.000 2.438 111 R HA 0.052 4.393 4.340 0.001 0.000 0.287 111 R C -0.340 176.014 176.300 0.090 0.000 1.077 111 R CA -0.403 55.757 56.100 0.100 0.000 1.034 111 R CB 0.657 31.021 30.300 0.107 0.000 0.993 111 R HN -0.174 nan 8.270 nan 0.000 0.459 112 D N 5.797 126.242 120.400 0.074 0.000 2.382 112 D HA 0.017 4.658 4.640 0.001 0.000 0.259 112 D C -1.515 174.844 176.300 0.099 0.000 1.224 112 D CA -1.570 52.487 54.000 0.094 0.000 0.894 112 D CB 1.215 42.063 40.800 0.080 0.000 1.127 112 D HN 0.311 nan 8.370 nan 0.000 0.487 113 P HA -0.094 nan 4.420 nan 0.000 0.233 113 P C 1.485 178.870 177.300 0.142 0.000 1.167 113 P CA 0.057 63.222 63.100 0.109 0.000 0.770 113 P CB 0.313 32.075 31.700 0.103 0.000 0.837 114 V N 1.844 121.916 119.914 0.263 0.000 2.252 114 V HA -0.178 3.942 4.120 0.001 0.000 0.249 114 V C -0.225 175.910 176.094 0.067 0.000 1.056 114 V CA 2.764 65.259 62.300 0.325 0.000 1.022 114 V CB -2.330 29.647 31.823 0.257 0.000 0.641 114 V HN 0.202 nan 8.190 nan 0.000 0.445 115 P HA -0.114 nan 4.420 nan 0.000 0.216 115 P C 1.939 179.191 177.300 -0.081 0.000 1.153 115 P CA 1.391 64.446 63.100 -0.075 0.000 0.848 115 P CB -0.027 31.637 31.700 -0.061 0.000 0.787 116 L N -1.305 119.879 121.223 -0.064 0.000 2.056 116 L HA -0.127 4.214 4.340 0.001 0.000 0.207 116 L C 2.389 179.240 176.870 -0.030 0.000 1.078 116 L CA 1.177 55.981 54.840 -0.060 0.000 0.749 116 L CB -0.957 41.055 42.059 -0.079 0.000 0.901 116 L HN -0.149 nan 8.230 nan 0.000 0.433 117 V N 0.327 120.222 119.914 -0.032 0.000 2.287 117 V HA -0.358 3.762 4.120 0.001 0.000 0.248 117 V C 2.566 178.685 176.094 0.042 0.000 1.053 117 V CA 2.202 64.486 62.300 -0.028 0.000 1.027 117 V CB -0.521 31.182 31.823 -0.201 0.000 0.646 117 V HN 0.466 nan 8.190 nan 0.000 0.447 118 K N 0.145 120.487 120.400 -0.098 0.000 2.057 118 K HA -0.220 4.101 4.320 0.001 0.000 0.207 118 K C 2.183 178.741 176.600 -0.071 0.000 1.049 118 K CA 1.639 57.752 56.287 -0.291 0.000 0.931 118 K CB -0.148 31.850 32.500 -0.837 0.000 0.714 118 K HN 0.411 nan 8.250 nan 0.000 0.440 119 K N 0.039 120.416 120.400 -0.039 0.000 2.097 119 K HA -0.108 4.213 4.320 0.001 0.000 0.206 119 K C 2.214 178.899 176.600 0.141 0.000 1.049 119 K CA 1.183 57.500 56.287 0.050 0.000 0.933 119 K CB -0.151 32.370 32.500 0.034 0.000 0.717 119 K HN 0.228 nan 8.250 nan 0.000 0.442 120 A N 1.630 124.517 122.820 0.110 0.000 1.855 120 A HA -0.163 4.158 4.320 0.001 0.000 0.215 120 A C 2.207 179.904 177.584 0.188 0.000 1.191 120 A CA 1.480 53.605 52.037 0.146 0.000 0.613 120 A CB -0.495 18.558 19.000 0.089 0.000 0.829 120 A HN 0.153 nan 8.150 nan 0.000 0.442 121 M N -0.565 119.133 119.600 0.164 0.000 2.073 121 M HA -0.194 4.286 4.480 0.001 0.000 0.258 121 M C 2.112 178.509 176.300 0.163 0.000 1.070 121 M CA 1.742 57.146 55.300 0.173 0.000 1.103 121 M CB -0.578 32.189 32.600 0.278 0.000 1.321 121 M HN 0.407 nan 8.290 nan 0.000 0.405 122 E N -0.096 120.204 120.200 0.168 0.000 2.077 122 E HA -0.191 4.160 4.350 0.001 0.000 0.193 122 E C 1.893 178.555 176.600 0.104 0.000 0.989 122 E CA 1.296 57.772 56.400 0.127 0.000 0.800 122 E CB -0.532 29.227 29.700 0.098 0.000 0.746 122 E HN 0.470 nan 8.360 nan 0.000 0.452 123 F N 1.743 121.726 119.950 0.055 0.000 2.120 123 F HA -0.224 4.304 4.527 0.001 0.000 0.300 123 F C 2.240 178.075 175.800 0.059 0.000 1.095 123 F CA 1.745 59.785 58.000 0.067 0.000 1.249 123 F CB 0.092 39.152 39.000 0.100 0.000 0.995 123 F HN -0.076 nan 8.300 nan 0.000 0.480 124 V N -1.766 118.290 119.914 0.236 0.000 3.577 124 V HA 0.468 4.589 4.120 0.001 0.000 0.294 124 V C 1.171 177.277 176.094 0.020 0.000 1.317 124 V CA 0.523 62.906 62.300 0.137 0.000 1.169 124 V CB -0.526 31.372 31.823 0.125 0.000 1.011 124 V HN 0.616 nan 8.190 nan 0.000 0.426 125 G N 0.821 109.625 108.800 0.007 0.000 2.137 125 G HA2 -0.223 3.738 3.960 0.001 0.000 0.237 125 G HA3 -0.223 3.738 3.960 0.001 0.000 0.237 125 G C -0.174 174.712 174.900 -0.023 0.000 1.002 125 G CA 0.344 45.435 45.100 -0.014 0.000 0.702 125 G HN 0.606 nan 8.290 nan 0.000 0.515 126 L N 1.373 122.577 121.223 -0.033 0.000 2.297 126 L HA 0.325 4.665 4.340 0.001 0.000 0.277 126 L C 0.457 177.440 176.870 0.189 0.000 1.040 126 L CA -0.907 53.867 54.840 -0.110 0.000 0.867 126 L CB 1.052 42.914 42.059 -0.328 0.000 1.244 126 L HN 0.249 nan 8.230 nan 0.000 0.433 127 D N 1.408 121.997 120.400 0.316 0.000 2.662 127 D HA -0.220 4.421 4.640 0.001 0.000 0.233 127 D C 0.998 177.548 176.300 0.417 0.000 1.129 127 D CA 0.432 54.629 54.000 0.330 0.000 0.851 127 D CB 0.529 41.489 40.800 0.268 0.000 1.152 127 D HN 0.346 nan 8.370 nan 0.000 0.507 128 F N 3.790 123.858 119.950 0.196 0.000 2.063 128 F HA -0.254 4.273 4.527 0.001 0.000 0.298 128 F C 1.749 177.650 175.800 0.168 0.000 1.109 128 F CA 1.891 60.006 58.000 0.190 0.000 1.212 128 F CB -0.063 39.026 39.000 0.148 0.000 0.973 128 F HN 0.456 nan 8.300 nan 0.000 0.480 129 D N -0.549 119.863 120.400 0.019 0.000 2.123 129 D HA -0.107 4.534 4.640 0.001 0.000 0.200 129 D C 2.499 178.706 176.300 -0.154 0.000 0.976 129 D CA 1.449 55.351 54.000 -0.162 0.000 0.831 129 D CB -0.336 40.455 40.800 -0.015 0.000 0.974 129 D HN 0.265 nan 8.370 nan 0.000 0.469 130 S N -0.062 115.584 115.700 -0.090 0.000 2.387 130 S HA -0.141 4.329 4.470 0.001 0.000 0.230 130 S C 1.523 175.834 174.600 -0.482 0.000 1.035 130 S CA 0.993 59.031 58.200 -0.269 0.000 1.014 130 S CB -0.185 62.864 63.200 -0.250 0.000 0.836 130 S HN 0.249 nan 8.310 nan 0.000 0.466 131 F N 1.316 121.236 119.950 -0.049 0.000 2.704 131 F HA 0.246 4.773 4.527 0.001 0.000 0.304 131 F C 1.944 177.705 175.800 -0.065 0.000 1.094 131 F CA -0.248 57.731 58.000 -0.035 0.000 1.275 131 F CB -0.010 38.998 39.000 0.012 0.000 1.073 131 F HN 0.099 nan 8.300 nan 0.000 0.586 132 K N -0.190 120.191 120.400 -0.031 0.000 2.147 132 K HA -0.118 4.202 4.320 0.001 0.000 0.205 132 K C 0.146 176.739 176.600 -0.010 0.000 1.049 132 K CA 1.815 58.071 56.287 -0.052 0.000 0.936 132 K CB -0.234 32.023 32.500 -0.406 0.000 0.722 132 K HN 0.123 nan 8.250 nan 0.000 0.446 133 D N 0.837 121.197 120.400 -0.067 0.000 2.388 133 D HA 0.081 4.721 4.640 0.001 0.000 0.221 133 D C -0.154 176.137 176.300 -0.015 0.000 1.133 133 D CA -0.072 53.901 54.000 -0.045 0.000 0.831 133 D CB 0.299 41.048 40.800 -0.084 0.000 0.962 133 D HN 0.050 nan 8.370 nan 0.000 0.502 134 R N 0.744 121.256 120.500 0.018 0.000 2.590 134 R HA 0.195 4.536 4.340 0.001 0.000 0.274 134 R C -0.005 176.346 176.300 0.086 0.000 1.061 134 R CA -0.322 55.817 56.100 0.064 0.000 1.081 134 R CB 0.875 31.269 30.300 0.157 0.000 0.984 134 R HN -0.152 nan 8.270 nan 0.000 0.448 135 V N 6.682 126.679 119.914 0.138 0.000 2.389 135 V HA 0.074 4.194 4.120 0.001 0.000 0.264 135 V C -1.327 174.889 176.094 0.202 0.000 1.049 135 V CA -1.322 61.089 62.300 0.185 0.000 0.932 135 V CB 1.202 33.230 31.823 0.343 0.000 1.011 135 V HN 0.561 nan 8.190 nan 0.000 0.475 136 P HA -0.223 nan 4.420 nan 0.000 0.216 136 P C 1.668 179.049 177.300 0.135 0.000 1.154 136 P CA 1.343 64.429 63.100 -0.024 0.000 0.865 136 P CB 0.040 31.492 31.700 -0.413 0.000 0.789 137 F N -1.152 118.782 119.950 -0.027 0.000 2.225 137 F HA -0.201 4.327 4.527 0.001 0.000 0.302 137 F C 1.352 176.983 175.800 -0.281 0.000 1.068 137 F CA 1.441 59.328 58.000 -0.189 0.000 1.327 137 F CB -0.362 38.397 39.000 -0.400 0.000 1.043 137 F HN -0.175 nan 8.300 nan 0.000 0.506 138 F N 0.054 120.142 119.950 0.230 0.000 2.695 138 F HA 0.257 4.784 4.527 0.001 0.000 0.303 138 F C 0.668 176.521 175.800 0.088 0.000 1.091 138 F CA -0.274 57.824 58.000 0.163 0.000 1.300 138 F CB -0.340 38.775 39.000 0.190 0.000 1.071 138 F HN -0.260 nan 8.300 nan 0.000 0.578 139 L N -0.182 121.165 121.223 0.207 0.000 2.475 139 L HA 0.210 4.551 4.340 0.001 0.000 0.253 139 L C 1.113 178.048 176.870 0.109 0.000 1.198 139 L CA -0.631 54.317 54.840 0.180 0.000 0.814 139 L CB 0.447 42.612 42.059 0.176 0.000 1.134 139 L HN 0.076 nan 8.230 nan 0.000 0.478 140 S N -0.069 115.698 115.700 0.112 0.000 2.600 140 S HA 0.128 4.598 4.470 0.001 0.000 0.265 140 S C 1.239 175.864 174.600 0.041 0.000 1.325 140 S CA -0.263 57.977 58.200 0.067 0.000 1.002 140 S CB 1.240 64.484 63.200 0.073 0.000 0.921 140 S HN 0.787 nan 8.310 nan 0.000 0.554 141 G N 1.426 110.238 108.800 0.019 0.000 2.556 141 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 141 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 141 G C 1.352 176.258 174.900 0.011 0.000 1.156 141 G CA 0.881 45.989 45.100 0.013 0.000 0.766 141 G HN 1.085 nan 8.290 nan 0.000 0.583 142 G N 0.261 109.065 108.800 0.006 0.000 2.403 142 G HA2 -0.033 3.927 3.960 0.001 0.000 0.216 142 G HA3 -0.033 3.927 3.960 0.001 0.000 0.216 142 G C 1.649 176.539 174.900 -0.018 0.000 1.154 142 G CA 1.062 46.156 45.100 -0.011 0.000 0.784 142 G HN 0.537 nan 8.290 nan 0.000 0.538 143 E N 0.482 120.675 120.200 -0.012 0.000 2.072 143 E HA -0.056 4.294 4.350 0.001 0.000 0.191 143 E C 2.488 179.087 176.600 -0.001 0.000 0.985 143 E CA 0.842 57.202 56.400 -0.067 0.000 0.801 143 E CB -0.038 29.624 29.700 -0.065 0.000 0.750 143 E HN 0.346 nan 8.360 nan 0.000 0.452 144 K N 0.605 121.055 120.400 0.083 0.000 2.032 144 K HA -0.193 4.127 4.320 0.001 0.000 0.209 144 K C 2.274 178.997 176.600 0.205 0.000 1.048 144 K CA 1.256 57.683 56.287 0.232 0.000 0.927 144 K CB -0.162 32.470 32.500 0.219 0.000 0.712 144 K HN -0.103 nan 8.250 nan 0.000 0.441 145 R N 1.579 122.117 120.500 0.064 0.000 2.103 145 R HA -0.121 4.220 4.340 0.001 0.000 0.242 145 R C 2.103 178.426 176.300 0.039 0.000 1.142 145 R CA 1.601 57.709 56.100 0.014 0.000 0.960 145 R CB -0.104 30.171 30.300 -0.043 0.000 0.858 145 R HN 0.133 nan 8.270 nan 0.000 0.439 146 R N -0.846 119.667 120.500 0.022 0.000 2.075 146 R HA -0.045 4.296 4.340 0.001 0.000 0.232 146 R C 2.234 178.559 176.300 0.042 0.000 1.126 146 R CA 1.471 57.575 56.100 0.008 0.000 0.963 146 R CB -0.391 29.879 30.300 -0.049 0.000 0.858 146 R HN 0.077 nan 8.270 nan 0.000 0.435 147 V N 1.307 121.258 119.914 0.062 0.000 2.287 147 V HA -0.287 3.833 4.120 0.001 0.000 0.248 147 V C 2.493 178.708 176.094 0.201 0.000 1.053 147 V CA 2.058 64.403 62.300 0.075 0.000 1.027 147 V CB -0.807 31.006 31.823 -0.017 0.000 0.646 147 V HN 0.420 nan 8.190 nan 0.000 0.447 148 A N 0.195 123.234 122.820 0.365 0.000 1.908 148 A HA -0.183 4.138 4.320 0.001 0.000 0.218 148 A C 2.145 179.817 177.584 0.147 0.000 1.181 148 A CA 1.949 54.171 52.037 0.308 0.000 0.627 148 A CB -0.507 18.564 19.000 0.117 0.000 0.818 148 A HN 0.415 nan 8.150 nan 0.000 0.445 149 I N 0.077 120.697 120.570 0.083 0.000 2.179 149 I HA -0.258 3.913 4.170 0.001 0.000 0.242 149 I C 2.991 179.140 176.117 0.052 0.000 1.088 149 I CA 1.452 62.771 61.300 0.032 0.000 1.357 149 I CB -1.794 36.207 38.000 0.003 0.000 1.051 149 I HN 0.366 nan 8.210 nan 0.000 0.409 150 A N 1.250 124.119 122.820 0.081 0.000 1.917 150 A HA -0.256 4.064 4.320 0.001 0.000 0.219 150 A C 2.495 180.137 177.584 0.096 0.000 1.182 150 A CA 2.795 54.885 52.037 0.089 0.000 0.633 150 A CB -0.960 18.092 19.000 0.088 0.000 0.819 150 A HN 0.596 nan 8.150 nan 0.000 0.448 151 S N -1.069 114.704 115.700 0.123 0.000 2.489 151 S HA 0.011 4.482 4.470 0.001 0.000 0.228 151 S C 1.596 176.302 174.600 0.177 0.000 0.995 151 S CA 1.021 59.314 58.200 0.155 0.000 0.934 151 S CB -0.339 62.979 63.200 0.196 0.000 0.771 151 S HN 0.222 nan 8.310 nan 0.000 0.522 152 V N 2.717 122.713 119.914 0.138 0.000 2.407 152 V HA 0.040 4.160 4.120 0.001 0.000 0.245 152 V C 2.221 178.390 176.094 0.125 0.000 1.041 152 V CA 1.664 64.045 62.300 0.135 0.000 1.040 152 V CB -0.565 31.296 31.823 0.064 0.000 0.671 152 V HN 0.790 nan 8.190 nan 0.000 0.455 153 I N -2.444 118.141 120.570 0.025 0.000 3.883 153 I HA 0.145 4.316 4.170 0.001 0.000 0.326 153 I C 2.095 178.211 176.117 -0.002 0.000 1.283 153 I CA 0.396 61.667 61.300 -0.049 0.000 1.161 153 I CB 0.040 37.972 38.000 -0.114 0.000 1.012 153 I HN 0.069 nan 8.210 nan 0.000 0.421 154 V N 3.384 123.369 119.914 0.118 0.000 2.332 154 V HA -0.325 3.796 4.120 0.001 0.000 0.248 154 V C 2.496 178.673 176.094 0.138 0.000 1.055 154 V CA 2.823 65.195 62.300 0.120 0.000 1.038 154 V CB -0.875 31.032 31.823 0.140 0.000 0.651 154 V HN 0.917 nan 8.190 nan 0.000 0.450 155 H N -0.326 118.841 119.070 0.162 0.000 2.556 155 H HA 0.272 4.828 4.556 0.001 0.000 0.268 155 H C 0.618 176.006 175.328 0.101 0.000 0.996 155 H CA 0.516 56.689 56.048 0.208 0.000 1.157 155 H CB -0.509 29.479 29.762 0.376 0.000 1.355 155 H HN 0.630 nan 8.280 nan 0.000 0.597 156 E N 0.385 120.395 120.200 -0.317 0.000 2.271 156 E HA -0.112 4.238 4.350 0.001 0.000 0.215 156 E C -2.416 174.031 176.600 -0.255 0.000 1.256 156 E CA 0.191 56.460 56.400 -0.219 0.000 0.678 156 E CB -1.104 28.509 29.700 -0.146 0.000 1.187 156 E HN 0.586 nan 8.360 nan 0.000 0.392 157 P HA 0.011 nan 4.420 nan 0.000 0.272 157 P C 0.302 177.649 177.300 0.079 0.000 1.230 157 P CA -0.097 62.933 63.100 -0.117 0.000 0.788 157 P CB 0.683 32.347 31.700 -0.061 0.000 0.949 158 D N 0.341 120.780 120.400 0.064 0.000 2.264 158 D HA 0.018 4.658 4.640 0.001 0.000 0.208 158 D C 0.752 177.202 176.300 0.251 0.000 0.966 158 D CA 1.363 55.410 54.000 0.078 0.000 0.864 158 D CB 0.266 41.087 40.800 0.036 0.000 0.933 158 D HN 0.370 nan 8.370 nan 0.000 0.499 159 I N 0.838 121.581 120.570 0.288 0.000 2.545 159 I HA 0.229 4.399 4.170 0.001 0.000 0.292 159 I C -1.037 175.167 176.117 0.146 0.000 1.040 159 I CA -1.051 60.407 61.300 0.263 0.000 1.068 159 I CB 2.816 40.899 38.000 0.139 0.000 1.251 159 I HN -0.242 nan 8.210 nan 0.000 0.424 160 L N 7.665 128.850 121.223 -0.064 0.000 2.333 160 L HA 0.646 4.987 4.340 0.001 0.000 0.280 160 L C -1.128 175.582 176.870 -0.267 0.000 1.004 160 L CA -0.115 54.457 54.840 -0.447 0.000 0.820 160 L CB 1.373 42.654 42.059 -1.295 0.000 1.247 160 L HN 0.400 nan 8.230 nan 0.000 0.416 161 I N 6.204 126.660 120.570 -0.191 0.000 2.362 161 I HA 0.388 4.558 4.170 0.001 0.000 0.289 161 I C -0.890 175.132 176.117 -0.160 0.000 0.994 161 I CA -0.466 60.748 61.300 -0.144 0.000 1.158 161 I CB 1.508 39.455 38.000 -0.089 0.000 1.315 161 I HN 0.442 nan 8.210 nan 0.000 0.451 162 L N 5.463 126.586 121.223 -0.167 0.000 2.319 162 L HA 0.396 4.736 4.340 0.001 0.000 0.281 162 L C -0.447 176.328 176.870 -0.159 0.000 1.005 162 L CA -0.593 54.152 54.840 -0.159 0.000 0.828 162 L CB 1.453 43.410 42.059 -0.170 0.000 1.227 162 L HN 0.494 nan 8.230 nan 0.000 0.415 163 D N 3.981 124.284 120.400 -0.162 0.000 2.352 163 D HA 0.056 4.697 4.640 0.001 0.000 0.245 163 D C 0.335 176.533 176.300 -0.171 0.000 1.224 163 D CA 0.043 53.936 54.000 -0.178 0.000 0.879 163 D CB 0.621 41.287 40.800 -0.223 0.000 1.057 163 D HN 0.512 nan 8.370 nan 0.000 0.491 164 E N 3.341 123.431 120.200 -0.183 0.000 2.222 164 E HA -0.173 4.177 4.350 0.001 0.000 0.189 164 E C -1.807 174.660 176.600 -0.223 0.000 1.415 164 E CA 0.182 56.456 56.400 -0.210 0.000 0.689 164 E CB -0.129 29.450 29.700 -0.203 0.000 1.107 164 E HN 0.394 nan 8.360 nan 0.000 0.350 165 P HA -0.115 nan 4.420 nan 0.000 0.226 165 P C 0.919 178.102 177.300 -0.196 0.000 1.153 165 P CA 0.534 63.520 63.100 -0.190 0.000 0.777 165 P CB 0.270 31.871 31.700 -0.165 0.000 0.794 166 L N -1.167 119.940 121.223 -0.194 0.000 2.585 166 L HA 0.143 4.484 4.340 0.001 0.000 0.226 166 L C 1.017 177.788 176.870 -0.165 0.000 1.113 166 L CA -0.183 54.559 54.840 -0.163 0.000 0.876 166 L CB -0.761 41.212 42.059 -0.143 0.000 1.072 166 L HN -0.200 nan 8.230 nan 0.000 0.468 167 V N 0.596 120.373 119.914 -0.229 0.000 2.585 167 V HA 0.366 4.487 4.120 0.001 0.000 0.296 167 V C 1.492 177.465 176.094 -0.202 0.000 1.035 167 V CA 1.039 63.208 62.300 -0.219 0.000 1.084 167 V CB 0.579 32.229 31.823 -0.288 0.000 0.953 167 V HN 0.729 nan 8.190 nan 0.000 0.483 168 G N 4.811 113.588 108.800 -0.038 0.000 2.205 168 G HA2 -0.217 3.743 3.960 0.001 0.000 0.261 168 G HA3 -0.217 3.743 3.960 0.001 0.000 0.261 168 G C 0.080 174.990 174.900 0.016 0.000 0.980 168 G CA 0.380 45.513 45.100 0.054 0.000 0.632 168 G HN 0.730 nan 8.290 nan 0.000 0.533 169 L N 1.811 123.015 121.223 -0.031 0.000 2.357 169 L HA 0.470 4.810 4.340 0.001 0.000 0.273 169 L C 1.022 177.883 176.870 -0.015 0.000 1.080 169 L CA -0.773 54.050 54.840 -0.028 0.000 0.803 169 L CB 0.729 42.755 42.059 -0.055 0.000 1.174 169 L HN 0.393 nan 8.230 nan 0.000 0.443 170 D N 1.663 122.060 120.400 -0.006 0.000 2.325 170 D HA -0.038 4.602 4.640 0.001 0.000 0.262 170 D C 1.040 177.336 176.300 -0.007 0.000 1.263 170 D CA -0.185 53.815 54.000 -0.001 0.000 1.020 170 D CB 0.532 41.336 40.800 0.007 0.000 1.117 170 D HN 0.371 nan 8.370 nan 0.000 0.545 171 R N -0.619 119.881 120.500 -0.000 0.000 2.075 171 R HA -0.146 4.194 4.340 0.001 0.000 0.232 171 R C 2.208 178.507 176.300 -0.002 0.000 1.126 171 R CA 1.888 57.988 56.100 0.000 0.000 0.963 171 R CB -0.176 30.128 30.300 0.007 0.000 0.858 171 R HN 0.752 nan 8.270 nan 0.000 0.435 172 E N -1.246 118.955 120.200 0.001 0.000 2.170 172 E HA -0.049 4.301 4.350 0.001 0.000 0.191 172 E C 1.853 178.448 176.600 -0.007 0.000 0.981 172 E CA 0.987 57.388 56.400 0.002 0.000 0.830 172 E CB -0.258 29.449 29.700 0.011 0.000 0.775 172 E HN 0.368 nan 8.360 nan 0.000 0.470 173 G N 2.017 110.810 108.800 -0.012 0.000 2.476 173 G HA2 -0.307 3.654 3.960 0.001 0.000 0.218 173 G HA3 -0.307 3.654 3.960 0.001 0.000 0.218 173 G C 1.612 176.486 174.900 -0.042 0.000 1.164 173 G CA 1.193 46.278 45.100 -0.025 0.000 0.768 173 G HN 0.201 nan 8.290 nan 0.000 0.560 174 K N 0.033 120.406 120.400 -0.044 0.000 2.025 174 K HA -0.093 4.228 4.320 0.001 0.000 0.207 174 K C 2.927 179.486 176.600 -0.068 0.000 1.049 174 K CA 1.676 57.925 56.287 -0.065 0.000 0.933 174 K CB -0.634 31.834 32.500 -0.055 0.000 0.714 174 K HN 0.470 nan 8.250 nan 0.000 0.438 175 T N 0.473 115.004 114.554 -0.038 0.000 2.746 175 T HA -0.171 4.180 4.350 0.001 0.000 0.267 175 T C 1.481 176.161 174.700 -0.033 0.000 1.039 175 T CA 1.763 63.847 62.100 -0.026 0.000 1.142 175 T CB -0.275 68.594 68.868 0.002 0.000 0.866 175 T HN 0.018 nan 8.240 nan 0.000 0.444 176 D N 0.936 121.318 120.400 -0.031 0.000 2.144 176 D HA 0.002 4.643 4.640 0.001 0.000 0.199 176 D C 2.158 178.432 176.300 -0.043 0.000 0.984 176 D CA 0.477 54.459 54.000 -0.031 0.000 0.834 176 D CB -0.385 40.398 40.800 -0.028 0.000 0.955 176 D HN 0.241 nan 8.370 nan 0.000 0.465 177 L N 0.309 121.495 121.223 -0.063 0.000 1.994 177 L HA -0.084 4.257 4.340 0.001 0.000 0.208 177 L C 2.319 179.133 176.870 -0.094 0.000 1.071 177 L CA 1.201 55.995 54.840 -0.078 0.000 0.745 177 L CB -0.917 41.080 42.059 -0.103 0.000 0.892 177 L HN 0.145 nan 8.230 nan 0.000 0.431 178 L N -0.719 120.418 121.223 -0.144 0.000 2.191 178 L HA -0.213 4.127 4.340 0.001 0.000 0.212 178 L C 2.627 179.446 176.870 -0.085 0.000 1.103 178 L CA 0.680 55.384 54.840 -0.226 0.000 0.769 178 L CB -0.482 41.305 42.059 -0.453 0.000 0.908 178 L HN 0.251 nan 8.230 nan 0.000 0.438 179 R N 1.132 121.609 120.500 -0.038 0.000 2.096 179 R HA -0.137 4.203 4.340 0.001 0.000 0.235 179 R C 2.042 178.345 176.300 0.004 0.000 1.127 179 R CA 1.544 57.640 56.100 -0.006 0.000 0.968 179 R CB -0.528 29.762 30.300 -0.017 0.000 0.861 179 R HN 0.249 nan 8.270 nan 0.000 0.440 180 I N -0.231 120.351 120.570 0.020 0.000 2.208 180 I HA -0.281 3.889 4.170 0.001 0.000 0.245 180 I C 2.069 178.309 176.117 0.204 0.000 1.097 180 I CA 1.208 62.580 61.300 0.119 0.000 1.363 180 I CB -0.278 37.799 38.000 0.128 0.000 1.051 180 I HN -0.000 nan 8.210 nan 0.000 0.413 181 V N 0.356 120.327 119.914 0.096 0.000 2.343 181 V HA -0.230 3.891 4.120 0.001 0.000 0.247 181 V C 2.517 178.722 176.094 0.185 0.000 1.051 181 V CA 1.697 64.062 62.300 0.108 0.000 1.036 181 V CB -0.594 31.227 31.823 -0.004 0.000 0.654 181 V HN 0.383 nan 8.190 nan 0.000 0.451 182 E N 0.300 120.585 120.200 0.142 0.000 2.110 182 E HA -0.181 4.170 4.350 0.001 0.000 0.193 182 E C 2.230 178.902 176.600 0.120 0.000 0.988 182 E CA 1.133 57.611 56.400 0.129 0.000 0.804 182 E CB -0.220 29.543 29.700 0.104 0.000 0.745 182 E HN 0.599 nan 8.360 nan 0.000 0.458 183 K N -0.081 120.385 120.400 0.110 0.000 2.001 183 K HA -0.124 4.196 4.320 0.001 0.000 0.208 183 K C 2.060 178.855 176.600 0.324 0.000 1.048 183 K CA 1.029 57.359 56.287 0.072 0.000 0.932 183 K CB -0.317 32.029 32.500 -0.257 0.000 0.715 183 K HN 0.228 nan 8.250 nan 0.000 0.437 184 W N 2.628 124.123 121.300 0.324 0.000 2.321 184 W HA -0.252 4.409 4.660 0.001 0.000 0.306 184 W C 1.447 178.045 176.519 0.132 0.000 1.217 184 W CA 1.704 59.227 57.345 0.297 0.000 1.257 184 W CB -0.034 29.529 29.460 0.172 0.000 1.145 184 W HN 0.066 nan 8.180 nan 0.000 0.509 185 K N -0.747 119.824 120.400 0.286 0.000 2.097 185 K HA -0.142 4.178 4.320 0.001 0.000 0.206 185 K C 1.899 178.527 176.600 0.047 0.000 1.049 185 K CA 2.013 58.383 56.287 0.139 0.000 0.933 185 K CB -0.576 32.002 32.500 0.132 0.000 0.717 185 K HN -0.023 nan 8.250 nan 0.000 0.442 186 T N 1.689 116.274 114.554 0.051 0.000 2.915 186 T HA -0.041 4.310 4.350 0.001 0.000 0.269 186 T C 1.550 176.237 174.700 -0.021 0.000 1.071 186 T CA 0.827 62.934 62.100 0.012 0.000 1.132 186 T CB -0.019 68.856 68.868 0.012 0.000 0.878 186 T HN 0.134 nan 8.240 nan 0.000 0.479 187 L N 0.282 121.478 121.223 -0.045 0.000 2.610 187 L HA 0.194 4.534 4.340 0.001 0.000 0.232 187 L C 1.901 178.684 176.870 -0.146 0.000 1.149 187 L CA 0.426 55.200 54.840 -0.112 0.000 0.872 187 L CB -0.435 41.509 42.059 -0.191 0.000 0.992 187 L HN 0.480 nan 8.230 nan 0.000 0.447 188 G N 0.387 109.122 108.800 -0.109 0.000 2.136 188 G HA2 -0.270 3.690 3.960 0.001 0.000 0.242 188 G HA3 -0.270 3.690 3.960 0.001 0.000 0.242 188 G C 0.193 175.023 174.900 -0.117 0.000 0.989 188 G CA 0.002 45.049 45.100 -0.089 0.000 0.682 188 G HN 0.351 nan 8.290 nan 0.000 0.522 189 K N 0.240 120.513 120.400 -0.212 0.000 2.095 189 K HA 0.577 4.897 4.320 0.001 0.000 0.252 189 K C 0.306 176.959 176.600 0.089 0.000 0.977 189 K CA -0.438 55.724 56.287 -0.209 0.000 0.900 189 K CB 0.939 33.005 32.500 -0.725 0.000 1.060 189 K HN 0.047 nan 8.250 nan 0.000 0.449 190 T N 1.351 116.030 114.554 0.207 0.000 2.834 190 T HA 0.141 4.491 4.350 0.001 0.000 0.298 190 T C -0.711 174.201 174.700 0.355 0.000 0.966 190 T CA -0.323 61.914 62.100 0.227 0.000 1.141 190 T CB 0.478 69.428 68.868 0.138 0.000 0.905 190 T HN 0.227 nan 8.240 nan 0.000 0.535 191 V N 5.992 126.041 119.914 0.225 0.000 2.540 191 V HA 0.662 4.783 4.120 0.001 0.000 0.302 191 V C -1.016 175.075 176.094 -0.005 0.000 1.035 191 V CA -0.924 61.416 62.300 0.068 0.000 0.873 191 V CB 1.298 33.151 31.823 0.049 0.000 0.992 191 V HN 0.807 nan 8.190 nan 0.000 0.428 192 I N 7.222 127.756 120.570 -0.060 0.000 2.406 192 I HA 0.492 4.663 4.170 0.001 0.000 0.290 192 I C -0.578 175.477 176.117 -0.104 0.000 0.999 192 I CA -0.388 60.871 61.300 -0.068 0.000 1.124 192 I CB 1.795 39.760 38.000 -0.058 0.000 1.289 192 I HN 0.385 nan 8.210 nan 0.000 0.441 193 L N 6.827 127.988 121.223 -0.103 0.000 2.329 193 L HA 0.629 4.969 4.340 0.001 0.000 0.279 193 L C -0.639 176.157 176.870 -0.123 0.000 1.014 193 L CA -0.713 54.053 54.840 -0.123 0.000 0.814 193 L CB 1.751 43.737 42.059 -0.122 0.000 1.257 193 L HN 0.453 nan 8.230 nan 0.000 0.424 194 I N 1.969 122.458 120.570 -0.136 0.000 2.382 194 I HA 0.455 4.625 4.170 0.001 0.000 0.286 194 I C -0.222 175.802 176.117 -0.155 0.000 1.002 194 I CA -0.121 61.101 61.300 -0.129 0.000 1.135 194 I CB 1.782 39.704 38.000 -0.129 0.000 1.288 194 I HN 0.494 nan 8.210 nan 0.000 0.448 195 S N 3.604 119.212 115.700 -0.154 0.000 2.562 195 S HA 0.253 4.724 4.470 0.001 0.000 0.274 195 S C 0.650 175.157 174.600 -0.155 0.000 1.160 195 S CA -0.730 57.335 58.200 -0.226 0.000 0.933 195 S CB 0.821 63.880 63.200 -0.235 0.000 1.100 195 S HN 0.815 nan 8.310 nan 0.000 0.468 196 H N 2.017 121.068 119.070 -0.032 0.000 2.389 196 H HA 0.012 4.569 4.556 0.001 0.000 0.299 196 H C 0.141 175.464 175.328 -0.008 0.000 1.081 196 H CA 0.905 56.951 56.048 -0.004 0.000 1.345 196 H CB -0.298 29.475 29.762 0.018 0.000 1.393 196 H HN 0.602 nan 8.280 nan 0.000 0.520 197 D N 1.737 122.170 120.400 0.055 0.000 2.359 197 D HA 0.042 4.682 4.640 0.001 0.000 0.230 197 D C 1.144 177.427 176.300 -0.029 0.000 1.118 197 D CA -0.552 53.524 54.000 0.127 0.000 0.844 197 D CB 1.248 42.170 40.800 0.204 0.000 1.059 197 D HN 0.167 nan 8.370 nan 0.000 0.493 198 I N 1.853 122.396 120.570 -0.045 0.000 2.286 198 I HA -0.165 4.005 4.170 0.001 0.000 0.245 198 I C 2.203 178.268 176.117 -0.087 0.000 1.104 198 I CA 0.671 61.891 61.300 -0.133 0.000 1.397 198 I CB -0.989 36.874 38.000 -0.229 0.000 1.072 198 I HN 0.561 nan 8.210 nan 0.000 0.417 199 E N 1.336 121.510 120.200 -0.043 0.000 2.130 199 E HA -0.242 4.109 4.350 0.001 0.000 0.196 199 E C 1.690 178.301 176.600 0.018 0.000 0.998 199 E CA 2.302 58.696 56.400 -0.009 0.000 0.806 199 E CB 0.150 29.855 29.700 0.008 0.000 0.738 199 E HN 0.592 nan 8.360 nan 0.000 0.459 200 T N -2.165 112.393 114.554 0.006 0.000 3.107 200 T HA 0.075 4.426 4.350 0.001 0.000 0.249 200 T C 1.373 176.087 174.700 0.022 0.000 1.096 200 T CA 0.539 62.650 62.100 0.018 0.000 1.012 200 T CB 0.635 69.501 68.868 -0.004 0.000 0.977 200 T HN 0.139 nan 8.240 nan 0.000 0.527 201 V N -2.709 117.208 119.914 0.006 0.000 3.451 201 V HA 0.487 4.608 4.120 0.001 0.000 0.288 201 V C 1.828 177.945 176.094 0.039 0.000 1.502 201 V CA -0.528 61.785 62.300 0.022 0.000 1.026 201 V CB -0.614 31.163 31.823 -0.077 0.000 0.840 201 V HN 0.342 nan 8.190 nan 0.000 0.437 202 I N 1.890 122.456 120.570 -0.007 0.000 2.315 202 I HA -0.147 4.024 4.170 0.001 0.000 0.248 202 I C 2.265 178.305 176.117 -0.128 0.000 1.117 202 I CA 1.624 62.877 61.300 -0.079 0.000 1.404 202 I CB -0.023 37.952 38.000 -0.041 0.000 1.071 202 I HN 0.366 nan 8.210 nan 0.000 0.419 203 N N 0.317 119.005 118.700 -0.020 0.000 2.513 203 N HA -0.200 4.541 4.740 0.001 0.000 0.187 203 N C 0.925 176.229 175.510 -0.344 0.000 1.056 203 N CA 1.112 54.073 53.050 -0.148 0.000 0.907 203 N CB -0.415 38.022 38.487 -0.082 0.000 0.954 203 N HN 0.627 nan 8.380 nan 0.000 0.445 204 H N -0.549 118.461 119.070 -0.100 0.000 2.594 204 H HA 0.196 4.752 4.556 0.001 0.000 0.279 204 H C 0.615 175.886 175.328 -0.095 0.000 1.042 204 H CA -0.125 55.875 56.048 -0.080 0.000 1.177 204 H CB 0.821 30.552 29.762 -0.052 0.000 1.524 204 H HN 0.015 nan 8.280 nan 0.000 0.537 205 V N -2.082 117.794 119.914 -0.063 0.000 3.126 205 V HA 0.346 4.467 4.120 0.001 0.000 0.314 205 V C 0.096 176.101 176.094 -0.149 0.000 1.138 205 V CA -0.797 61.451 62.300 -0.087 0.000 1.034 205 V CB 2.975 34.739 31.823 -0.097 0.000 1.075 205 V HN -0.148 nan 8.190 nan 0.000 0.442 206 D N 0.541 120.880 120.400 -0.102 0.000 2.394 206 D HA 0.165 4.806 4.640 0.001 0.000 0.226 206 D C 0.746 177.005 176.300 -0.069 0.000 0.990 206 D CA 0.804 54.748 54.000 -0.093 0.000 0.902 206 D CB 0.562 41.334 40.800 -0.046 0.000 1.038 206 D HN 0.803 nan 8.370 nan 0.000 0.499 207 R N -0.440 120.028 120.500 -0.053 0.000 2.799 207 R HA 0.664 5.005 4.340 0.001 0.000 0.270 207 R C -1.565 174.712 176.300 -0.037 0.000 1.010 207 R CA -0.805 55.289 56.100 -0.009 0.000 0.916 207 R CB 1.654 31.962 30.300 0.013 0.000 1.228 207 R HN -0.264 nan 8.270 nan 0.000 0.469 208 V N 1.388 121.317 119.914 0.025 0.000 2.588 208 V HA 0.479 4.600 4.120 0.001 0.000 0.304 208 V C -0.623 175.542 176.094 0.117 0.000 1.042 208 V CA -0.843 61.432 62.300 -0.042 0.000 0.877 208 V CB 1.844 33.482 31.823 -0.309 0.000 0.996 208 V HN 0.569 nan 8.190 nan 0.000 0.425 209 V N 4.916 124.847 119.914 0.028 0.000 2.555 209 V HA 0.606 4.727 4.120 0.001 0.000 0.302 209 V C -0.372 175.750 176.094 0.047 0.000 1.038 209 V CA -0.588 61.751 62.300 0.065 0.000 0.887 209 V CB 2.202 34.025 31.823 0.001 0.000 0.991 209 V HN 0.635 nan 8.190 nan 0.000 0.434 210 V N 5.699 125.678 119.914 0.109 0.000 2.495 210 V HA 0.539 4.660 4.120 0.001 0.000 0.298 210 V C -0.653 175.493 176.094 0.087 0.000 1.031 210 V CA -0.631 61.697 62.300 0.046 0.000 0.871 210 V CB 1.677 33.444 31.823 -0.094 0.000 0.988 210 V HN 0.558 nan 8.190 nan 0.000 0.432 211 L N 3.755 125.021 121.223 0.073 0.000 2.325 211 L HA 0.725 5.066 4.340 0.001 0.000 0.278 211 L C -0.270 176.668 176.870 0.113 0.000 1.023 211 L CA -0.243 54.648 54.840 0.085 0.000 0.811 211 L CB 1.657 43.752 42.059 0.059 0.000 1.249 211 L HN 0.757 nan 8.230 nan 0.000 0.431 212 E N 2.236 122.506 120.200 0.117 0.000 2.260 212 E HA 0.397 4.747 4.350 0.001 0.000 0.266 212 E C -0.991 175.667 176.600 0.097 0.000 0.887 212 E CA -0.612 55.863 56.400 0.124 0.000 0.777 212 E CB 0.863 30.650 29.700 0.144 0.000 1.205 212 E HN 0.388 nan 8.360 nan 0.000 0.414 213 K N 3.507 123.963 120.400 0.093 0.000 3.177 213 K HA -0.263 4.057 4.320 0.001 0.000 0.266 213 K C 0.665 177.307 176.600 0.069 0.000 0.937 213 K CA 0.776 57.111 56.287 0.080 0.000 0.702 213 K CB -1.750 30.794 32.500 0.072 0.000 1.365 213 K HN 1.042 nan 8.250 nan 0.000 0.466 214 G N -0.355 108.487 108.800 0.070 0.000 2.162 214 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 214 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 214 G C -0.177 174.751 174.900 0.046 0.000 0.976 214 G CA 0.817 45.951 45.100 0.055 0.000 0.655 214 G HN 0.357 nan 8.290 nan 0.000 0.533 215 K N -0.021 120.413 120.400 0.055 0.000 2.316 215 K HA 0.463 4.784 4.320 0.001 0.000 0.251 215 K C -0.312 176.327 176.600 0.064 0.000 0.934 215 K CA -0.925 55.392 56.287 0.051 0.000 0.802 215 K CB 2.262 34.794 32.500 0.053 0.000 1.171 215 K HN 0.092 nan 8.250 nan 0.000 0.426 216 K N 2.211 122.642 120.400 0.051 0.000 2.312 216 K HA 0.093 4.414 4.320 0.001 0.000 0.287 216 K C 0.708 177.361 176.600 0.089 0.000 1.062 216 K CA -0.142 56.182 56.287 0.061 0.000 0.934 216 K CB 0.712 33.227 32.500 0.026 0.000 1.027 216 K HN 0.523 nan 8.250 nan 0.000 0.478 217 V N 2.113 122.119 119.914 0.154 0.000 3.635 217 V HA 0.389 4.510 4.120 0.001 0.000 0.266 217 V C -0.155 176.148 176.094 0.349 0.000 1.316 217 V CA -0.186 62.252 62.300 0.231 0.000 1.060 217 V CB -0.204 31.794 31.823 0.291 0.000 0.820 217 V HN 0.600 nan 8.190 nan 0.000 0.447 218 F N 0.938 120.970 119.950 0.136 0.000 2.619 218 F HA 0.767 5.295 4.527 0.001 0.000 0.308 218 F C -2.000 173.850 175.800 0.084 0.000 1.097 218 F CA -0.742 57.344 58.000 0.144 0.000 0.953 218 F CB 2.246 41.364 39.000 0.195 0.000 1.287 218 F HN 0.021 nan 8.300 nan 0.000 0.446 219 D N 3.089 122.988 120.400 -0.835 0.000 2.354 219 D HA 0.547 5.187 4.640 0.001 0.000 0.230 219 D C -0.762 175.088 176.300 -0.749 0.000 1.361 219 D CA 0.194 53.897 54.000 -0.495 0.000 0.992 219 D CB 1.189 41.844 40.800 -0.242 0.000 1.409 219 D HN 0.970 nan 8.370 nan 0.000 0.573 220 G N 0.697 109.205 108.800 -0.487 0.000 2.554 220 G HA2 0.557 4.517 3.960 0.001 0.000 0.306 220 G HA3 0.557 4.517 3.960 0.001 0.000 0.306 220 G C -0.299 174.717 174.900 0.193 0.000 1.320 220 G CA -0.136 44.865 45.100 -0.165 0.000 0.800 220 G HN 0.418 nan 8.290 nan 0.000 0.481 221 T N -1.971 112.714 114.554 0.217 0.000 2.813 221 T HA 0.283 4.633 4.350 0.001 0.000 0.297 221 T C 1.780 176.656 174.700 0.293 0.000 1.036 221 T CA 0.555 62.771 62.100 0.193 0.000 1.044 221 T CB 1.102 70.050 68.868 0.134 0.000 0.993 221 T HN 0.888 nan 8.240 nan 0.000 0.535 222 R N 0.810 121.396 120.500 0.143 0.000 2.120 222 R HA -0.067 4.274 4.340 0.001 0.000 0.234 222 R C 2.181 178.706 176.300 0.376 0.000 1.123 222 R CA 1.074 57.267 56.100 0.156 0.000 0.975 222 R CB -0.505 29.672 30.300 -0.204 0.000 0.866 222 R HN 0.461 nan 8.270 nan 0.000 0.446 223 M N 1.474 121.275 119.600 0.335 0.000 2.077 223 M HA -0.075 4.405 4.480 0.001 0.000 0.261 223 M C 2.054 178.534 176.300 0.300 0.000 1.070 223 M CA 1.738 57.251 55.300 0.355 0.000 1.125 223 M CB -0.678 32.084 32.600 0.269 0.000 1.339 223 M HN 0.241 nan 8.290 nan 0.000 0.409 224 E N -0.358 120.028 120.200 0.310 0.000 2.097 224 E HA -0.249 4.102 4.350 0.001 0.000 0.196 224 E C 1.805 178.637 176.600 0.386 0.000 1.000 224 E CA 1.486 58.111 56.400 0.374 0.000 0.804 224 E CB -0.401 29.568 29.700 0.448 0.000 0.740 224 E HN 0.369 nan 8.360 nan 0.000 0.454 225 F N 1.388 121.461 119.950 0.204 0.000 2.046 225 F HA -0.228 4.299 4.527 0.001 0.000 0.297 225 F C 1.977 177.767 175.800 -0.017 0.000 1.123 225 F CA 1.504 59.340 58.000 -0.273 0.000 1.199 225 F CB -0.232 38.674 39.000 -0.156 0.000 0.972 225 F HN -0.088 nan 8.300 nan 0.000 0.474 226 L N 0.073 121.445 121.223 0.249 0.000 2.083 226 L HA -0.224 4.117 4.340 0.001 0.000 0.209 226 L C 2.503 179.427 176.870 0.090 0.000 1.083 226 L CA 1.883 56.877 54.840 0.256 0.000 0.752 226 L CB -0.837 41.398 42.059 0.294 0.000 0.899 226 L HN 0.309 nan 8.230 nan 0.000 0.433 227 E N 0.246 120.485 120.200 0.066 0.000 2.017 227 E HA -0.218 4.132 4.350 0.001 0.000 0.193 227 E C 1.845 178.407 176.600 -0.063 0.000 0.997 227 E CA 1.315 57.725 56.400 0.017 0.000 0.804 227 E CB 0.266 30.007 29.700 0.068 0.000 0.757 227 E HN 0.239 nan 8.360 nan 0.000 0.448 228 K N -0.714 119.646 120.400 -0.066 0.000 2.348 228 K HA 0.017 4.338 4.320 0.001 0.000 0.194 228 K C 0.199 176.690 176.600 -0.181 0.000 1.052 228 K CA -0.105 56.150 56.287 -0.052 0.000 1.004 228 K CB -0.070 32.531 32.500 0.168 0.000 0.873 228 K HN 0.159 nan 8.250 nan 0.000 0.523 229 Y N 3.472 123.411 120.300 -0.601 0.000 2.411 229 Y HA 0.029 4.579 4.550 0.001 0.000 0.333 229 Y C 0.271 175.848 175.900 -0.539 0.000 1.186 229 Y CA -1.235 56.476 58.100 -0.649 0.000 1.381 229 Y CB 0.462 38.249 38.460 -1.121 0.000 1.273 229 Y HN 0.054 nan 8.280 nan 0.000 0.546 230 D N 7.310 126.987 120.400 -1.206 0.000 3.061 230 D HA -0.098 4.542 4.640 0.001 0.000 0.226 230 D C -2.042 173.682 176.300 -0.960 0.000 1.168 230 D CA -0.545 52.826 54.000 -1.047 0.000 0.822 230 D CB 0.882 40.996 40.800 -1.144 0.000 1.152 230 D HN 0.395 nan 8.370 nan 0.000 0.555 231 P HA 0.088 nan 4.420 nan 0.000 0.251 231 P C 1.043 177.990 177.300 -0.588 0.000 1.223 231 P CA 0.152 62.473 63.100 -1.299 0.000 0.796 231 P CB 0.289 31.438 31.700 -0.917 0.000 1.068 232 R N -0.685 119.587 120.500 -0.380 0.000 2.159 232 R HA -0.059 4.282 4.340 0.001 0.000 0.237 232 R C 0.640 177.149 176.300 0.349 0.000 1.131 232 R CA 1.123 57.148 56.100 -0.126 0.000 0.982 232 R CB -0.477 29.630 30.300 -0.322 0.000 0.868 232 R HN 0.210 nan 8.270 nan 0.000 0.453 233 F N -0.908 119.121 119.950 0.131 0.000 2.668 233 F HA 0.255 4.782 4.527 0.001 0.000 0.301 233 F C 0.022 176.047 175.800 0.375 0.000 1.106 233 F CA -1.593 56.541 58.000 0.223 0.000 1.289 233 F CB -0.298 38.828 39.000 0.209 0.000 1.006 233 F HN -0.242 nan 8.300 nan 0.000 0.535 234 F N 1.666 121.760 119.950 0.240 0.000 2.538 234 F HA 0.184 4.712 4.527 0.001 0.000 0.371 234 F C 1.602 177.484 175.800 0.137 0.000 1.087 234 F CA -1.102 57.005 58.000 0.179 0.000 1.250 234 F CB 0.044 39.111 39.000 0.111 0.000 1.110 234 F HN -0.032 nan 8.300 nan 0.000 0.570 235 T N -0.168 114.517 114.554 0.218 0.000 2.724 235 T HA 0.003 4.354 4.350 0.001 0.000 0.324 235 T C 1.375 176.161 174.700 0.142 0.000 1.071 235 T CA -0.137 62.046 62.100 0.139 0.000 1.061 235 T CB 0.386 69.302 68.868 0.080 0.000 0.990 235 T HN 0.523 nan 8.240 nan 0.000 0.543 236 S N 0.394 116.152 115.700 0.097 0.000 2.370 236 S HA -0.118 4.352 4.470 0.001 0.000 0.226 236 S C 1.925 176.570 174.600 0.075 0.000 1.033 236 S CA 1.263 59.511 58.200 0.081 0.000 1.011 236 S CB -0.448 62.785 63.200 0.054 0.000 0.852 236 S HN 0.809 nan 8.310 nan 0.000 0.457 237 K N 1.040 121.477 120.400 0.061 0.000 2.057 237 K HA -0.002 4.319 4.320 0.001 0.000 0.207 237 K C 2.174 178.806 176.600 0.053 0.000 1.049 237 K CA 1.155 57.469 56.287 0.044 0.000 0.931 237 K CB -0.249 32.270 32.500 0.033 0.000 0.714 237 K HN 0.330 nan 8.250 nan 0.000 0.440 238 M N 0.787 120.428 119.600 0.068 0.000 2.149 238 M HA -0.181 4.300 4.480 0.001 0.000 0.261 238 M C 2.075 178.512 176.300 0.228 0.000 1.064 238 M CA 1.434 56.783 55.300 0.081 0.000 1.102 238 M CB -0.171 32.393 32.600 -0.061 0.000 1.369 238 M HN 0.135 nan 8.290 nan 0.000 0.408 239 L N -1.146 120.211 121.223 0.224 0.000 2.156 239 L HA -0.132 4.208 4.340 0.001 0.000 0.208 239 L C 2.304 179.231 176.870 0.095 0.000 1.095 239 L CA 0.519 55.470 54.840 0.186 0.000 0.770 239 L CB -0.549 41.592 42.059 0.136 0.000 0.914 239 L HN 0.095 nan 8.230 nan 0.000 0.439 240 V N -0.345 119.608 119.914 0.065 0.000 2.358 240 V HA -0.278 3.842 4.120 0.001 0.000 0.246 240 V C 2.447 178.544 176.094 0.004 0.000 1.047 240 V CA 1.802 64.118 62.300 0.026 0.000 1.035 240 V CB -0.394 31.437 31.823 0.014 0.000 0.658 240 V HN 0.387 nan 8.190 nan 0.000 0.452 241 M N -0.391 119.208 119.600 -0.002 0.000 2.159 241 M HA -0.174 4.306 4.480 0.001 0.000 0.263 241 M C 2.431 178.706 176.300 -0.042 0.000 1.063 241 M CA 1.867 57.124 55.300 -0.071 0.000 1.110 241 M CB -0.533 31.998 32.600 -0.115 0.000 1.374 241 M HN 0.246 nan 8.290 nan 0.000 0.411 242 R N 0.725 121.256 120.500 0.051 0.000 2.073 242 R HA -0.118 4.222 4.340 0.001 0.000 0.229 242 R C 2.242 178.554 176.300 0.021 0.000 1.120 242 R CA 1.381 57.525 56.100 0.074 0.000 0.967 242 R CB -0.218 30.181 30.300 0.164 0.000 0.862 242 R HN 0.229 nan 8.270 nan 0.000 0.436 243 R N 0.929 121.438 120.500 0.016 0.000 2.103 243 R HA -0.149 4.191 4.340 0.001 0.000 0.242 243 R C 1.957 178.251 176.300 -0.010 0.000 1.142 243 R CA 2.037 58.136 56.100 -0.002 0.000 0.960 243 R CB -0.305 29.995 30.300 0.000 0.000 0.858 243 R HN 0.404 nan 8.270 nan 0.000 0.439 244 L N -2.098 119.114 121.223 -0.018 0.000 2.653 244 L HA 0.263 4.604 4.340 0.001 0.000 0.231 244 L C 1.219 178.070 176.870 -0.031 0.000 1.153 244 L CA 0.296 55.120 54.840 -0.026 0.000 0.933 244 L CB 0.930 42.969 42.059 -0.034 0.000 1.175 244 L HN -0.127 nan 8.230 nan 0.000 0.473 245 V N 0.301 120.201 119.914 -0.022 0.000 3.506 245 V HA 0.217 4.338 4.120 0.001 0.000 0.263 245 V C 1.087 177.187 176.094 0.010 0.000 1.203 245 V CA 0.167 62.464 62.300 -0.006 0.000 1.133 245 V CB 0.011 31.842 31.823 0.014 0.000 0.802 245 V HN 0.400 nan 8.190 nan 0.000 0.459 246 L N 1.501 122.725 121.223 0.001 0.000 2.360 246 L HA 0.443 4.784 4.340 0.001 0.000 0.276 246 L C 1.307 178.177 176.870 0.000 0.000 1.121 246 L CA 0.714 55.554 54.840 -0.001 0.000 0.845 246 L CB 0.188 42.240 42.059 -0.011 0.000 1.143 246 L HN 0.256 nan 8.230 nan 0.000 0.452 247 K N 1.540 121.943 120.400 0.005 0.000 3.547 247 K HA -0.035 4.285 4.320 0.001 0.000 0.309 247 K C 0.670 177.276 176.600 0.009 0.000 1.324 247 K CA 1.421 57.711 56.287 0.005 0.000 0.988 247 K CB -2.482 30.018 32.500 0.001 0.000 1.261 247 K HN 1.892 nan 8.250 nan 0.000 0.444 248 G N -3.747 105.060 108.800 0.011 0.000 2.353 248 G HA2 0.607 4.567 3.960 0.001 0.000 0.615 248 G HA3 0.607 4.567 3.960 0.001 0.000 0.615 248 G C -0.290 174.614 174.900 0.005 0.000 1.280 248 G CA 1.607 46.715 45.100 0.014 0.000 1.000 248 G HN 2.710 nan 8.290 nan 0.000 0.516 249 E N -0.950 119.253 120.200 0.006 0.000 7.486 249 E HA 0.282 4.632 4.350 0.001 0.000 0.266 249 E C -0.304 176.285 176.600 -0.018 0.000 0.825 249 E CA 1.160 57.556 56.400 -0.006 0.000 1.529 249 E CB -1.350 28.341 29.700 -0.016 0.000 0.910 249 E HN 2.012 nan 8.360 nan 0.000 0.263 250 D N 4.716 125.113 120.400 -0.005 0.000 2.336 250 D HA 0.291 4.931 4.640 0.001 0.000 0.249 250 D C -0.816 175.426 176.300 -0.097 0.000 1.213 250 D CA -1.107 52.890 54.000 -0.006 0.000 0.870 250 D CB 1.306 42.151 40.800 0.074 0.000 1.076 250 D HN 0.288 nan 8.370 nan 0.000 0.483 251 P HA 0.026 nan 4.420 nan 0.000 0.236 251 P C 0.136 177.219 177.300 -0.362 0.000 1.177 251 P CA 0.019 62.895 63.100 -0.373 0.000 0.773 251 P CB 0.018 31.403 31.700 -0.525 0.000 0.878 252 F N 0.451 120.404 119.950 0.006 0.000 2.399 252 F HA 0.159 4.687 4.527 0.001 0.000 0.342 252 F C 1.996 177.782 175.800 -0.023 0.000 1.106 252 F CA 0.059 58.051 58.000 -0.013 0.000 1.196 252 F CB 0.510 39.501 39.000 -0.016 0.000 1.163 252 F HN -0.135 nan 8.300 nan 0.000 0.547 253 S N 1.577 117.376 115.700 0.164 0.000 4.159 253 S HA -0.478 3.993 4.470 0.001 0.000 0.538 253 S C 1.384 176.003 174.600 0.031 0.000 1.759 253 S CA 1.964 60.201 58.200 0.061 0.000 4.135 253 S CB -1.129 62.092 63.200 0.035 0.000 0.922 253 S HN 0.943 nan 8.310 nan 0.000 0.455 254 M N -1.325 118.290 119.600 0.025 0.000 7.319 254 M HA -0.383 4.098 4.480 0.001 0.000 0.271 254 M C -0.059 176.244 176.300 0.005 0.000 0.480 254 M CA 2.258 57.561 55.300 0.006 0.000 1.311 254 M CB -1.195 31.396 32.600 -0.015 0.000 0.421 254 M HN 0.810 nan 8.290 nan 0.000 0.369 255 S N -1.837 113.864 115.700 0.001 0.000 2.707 255 S HA 0.147 4.617 4.470 0.001 0.000 0.270 255 S C -0.828 173.773 174.600 0.002 0.000 1.031 255 S CA -0.232 57.971 58.200 0.005 0.000 0.866 255 S CB 1.031 64.234 63.200 0.005 0.000 1.114 255 S HN 0.602 nan 8.310 nan 0.000 0.465 256 D N 1.087 121.490 120.400 0.006 0.000 2.117 256 D HA -0.027 4.613 4.640 0.001 0.000 0.198 256 D C 1.309 177.611 176.300 0.002 0.000 0.982 256 D CA 1.327 55.330 54.000 0.005 0.000 0.828 256 D CB 0.057 40.864 40.800 0.011 0.000 0.967 256 D HN 0.522 nan 8.370 nan 0.000 0.464 257 D N -0.105 120.297 120.400 0.003 0.000 2.120 257 D HA -0.103 4.538 4.640 0.001 0.000 0.202 257 D C 1.700 177.999 176.300 -0.001 0.000 0.972 257 D CA 0.602 54.603 54.000 0.002 0.000 0.837 257 D CB 0.054 40.856 40.800 0.004 0.000 0.989 257 D HN 0.108 nan 8.370 nan 0.000 0.469 258 E N -0.311 119.888 120.200 -0.001 0.000 2.284 258 E HA -0.227 4.124 4.350 0.001 0.000 0.200 258 E C 1.854 178.448 176.600 -0.010 0.000 1.008 258 E CA 0.640 57.038 56.400 -0.004 0.000 0.829 258 E CB -0.080 29.619 29.700 -0.002 0.000 0.744 258 E HN 0.358 nan 8.360 nan 0.000 0.491 259 L N -0.042 121.174 121.223 -0.012 0.000 1.993 259 L HA -0.152 4.188 4.340 0.001 0.000 0.206 259 L C 2.511 179.373 176.870 -0.014 0.000 1.074 259 L CA 0.924 55.752 54.840 -0.020 0.000 0.746 259 L CB -0.318 41.728 42.059 -0.022 0.000 0.896 259 L HN 0.274 nan 8.230 nan 0.000 0.435 260 L N 0.022 121.241 121.223 -0.007 0.000 2.012 260 L HA -0.256 4.084 4.340 0.001 0.000 0.210 260 L C 2.737 179.605 176.870 -0.003 0.000 1.073 260 L CA 2.056 56.894 54.840 -0.003 0.000 0.748 260 L CB -0.614 41.445 42.059 0.001 0.000 0.891 260 L HN 0.502 nan 8.230 nan 0.000 0.431 261 E N -0.013 120.185 120.200 -0.003 0.000 2.171 261 E HA -0.331 4.020 4.350 0.001 0.000 0.197 261 E C 2.093 178.690 176.600 -0.004 0.000 0.997 261 E CA 1.518 57.916 56.400 -0.002 0.000 0.810 261 E CB -0.329 29.370 29.700 -0.002 0.000 0.738 261 E HN 0.372 nan 8.360 nan 0.000 0.467 262 R N 0.730 121.226 120.500 -0.007 0.000 2.297 262 R HA 0.039 4.380 4.340 0.001 0.000 0.197 262 R C 1.841 178.135 176.300 -0.010 0.000 0.943 262 R CA 0.434 56.529 56.100 -0.008 0.000 1.038 262 R CB 0.267 30.560 30.300 -0.011 0.000 0.957 262 R HN 0.152 nan 8.270 nan 0.000 0.484 263 V N -1.368 118.541 119.914 -0.009 0.000 2.249 263 V HA -0.163 3.957 4.120 0.001 0.000 0.239 263 V C 1.551 177.642 176.094 -0.006 0.000 1.038 263 V CA 1.137 63.432 62.300 -0.008 0.000 1.005 263 V CB -0.332 31.487 31.823 -0.006 0.000 0.646 263 V HN 0.284 nan 8.190 nan 0.000 0.455 264 C N 1.149 120.446 119.300 -0.004 0.000 2.404 264 C HA 0.391 4.852 4.460 0.001 0.000 0.325 264 C C 1.026 176.014 174.990 -0.003 0.000 1.363 264 C CA -0.543 58.472 59.018 -0.004 0.000 1.775 264 C CB -2.225 25.513 27.740 -0.003 0.000 2.254 264 C HN 0.489 nan 8.230 nan 0.000 0.568 265 N N 1.373 120.071 118.700 -0.004 0.000 3.324 265 N HA 0.107 4.847 4.740 0.001 0.000 0.302 265 N C 0.439 175.946 175.510 -0.004 0.000 1.360 265 N CA 0.020 53.068 53.050 -0.003 0.000 1.190 265 N CB 0.387 38.872 38.487 -0.003 0.000 1.462 265 N HN 0.604 nan 8.380 nan 0.000 0.532 266 S N 0.000 115.697 115.700 -0.004 0.000 2.498 266 S HA 0.000 4.470 4.470 0.001 0.000 0.327 266 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 266 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517