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 3bbr_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLS EQGLLDKLKN DATA SEQUENCE KWWYXXXEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.528 175.510 0.031 0.000 1.280 3 N CA 0.000 53.071 53.050 0.035 0.000 0.885 3 N CB 0.000 38.512 38.487 0.041 0.000 1.341 4 K N 1.459 121.873 120.400 0.022 0.000 2.098 4 K HA 0.329 4.649 4.320 0.000 0.000 0.257 4 K C -0.740 175.876 176.600 0.027 0.000 0.999 4 K CA 0.069 56.363 56.287 0.013 0.000 0.924 4 K CB 0.855 33.351 32.500 -0.008 0.000 1.028 4 K HN 0.338 nan 8.250 nan 0.000 0.466 5 T N 2.431 117.000 114.554 0.025 0.000 2.779 5 T HA 0.106 4.457 4.350 0.000 0.000 0.296 5 T C -0.295 174.415 174.700 0.018 0.000 0.938 5 T CA -0.505 61.621 62.100 0.043 0.000 1.119 5 T CB 0.560 69.445 68.868 0.029 0.000 0.891 5 T HN 0.311 nan 8.240 nan 0.000 0.526 6 V N 5.316 125.241 119.914 0.018 0.000 2.521 6 V HA 0.061 4.181 4.120 0.000 0.000 0.286 6 V C 0.566 176.655 176.094 -0.008 0.000 1.034 6 V CA -0.388 61.852 62.300 -0.101 0.000 1.045 6 V CB 0.757 32.339 31.823 -0.402 0.000 0.974 6 V HN 0.634 nan 8.190 nan 0.000 0.480 7 V N 6.767 126.655 119.914 -0.042 0.000 2.389 7 V HA 0.185 4.305 4.120 0.000 0.000 0.264 7 V C 0.170 176.251 176.094 -0.022 0.000 1.049 7 V CA -0.244 62.050 62.300 -0.010 0.000 0.932 7 V CB 1.245 33.056 31.823 -0.020 0.000 1.011 7 V HN 0.613 nan 8.190 nan 0.000 0.475 8 V N 4.608 124.538 119.914 0.027 0.000 2.370 8 V HA 0.328 4.448 4.120 0.000 0.000 0.279 8 V C 0.508 176.587 176.094 -0.025 0.000 1.029 8 V CA -0.162 62.139 62.300 0.002 0.000 0.870 8 V CB 1.661 33.522 31.823 0.063 0.000 0.984 8 V HN 0.905 nan 8.190 nan 0.000 0.451 9 T N 3.870 118.392 114.554 -0.053 0.000 2.875 9 T HA 0.630 4.980 4.350 0.000 0.000 0.284 9 T C -0.191 174.454 174.700 -0.092 0.000 0.995 9 T CA 0.126 62.184 62.100 -0.070 0.000 1.060 9 T CB 1.383 70.213 68.868 -0.063 0.000 0.967 9 T HN 0.931 nan 8.240 nan 0.000 0.476 10 T N 3.189 117.666 114.554 -0.129 0.000 2.648 10 T HA 0.656 5.006 4.350 0.000 0.000 0.304 10 T C -1.888 172.693 174.700 -0.199 0.000 1.312 10 T CA -0.637 61.370 62.100 -0.155 0.000 1.023 10 T CB 1.004 69.774 68.868 -0.162 0.000 1.612 10 T HN 0.686 nan 8.240 nan 0.000 0.487 11 I N 1.449 121.888 120.570 -0.218 0.000 2.722 11 I HA 0.499 4.669 4.170 0.000 0.000 0.295 11 I C -1.132 174.879 176.117 -0.178 0.000 1.161 11 I CA -1.177 59.977 61.300 -0.243 0.000 1.032 11 I CB 1.728 39.476 38.000 -0.420 0.000 1.244 11 I HN 0.587 nan 8.210 nan 0.000 0.421 12 L N 6.160 127.300 121.223 -0.138 0.000 2.565 12 L HA 0.234 4.574 4.340 0.000 0.000 0.275 12 L C -0.570 176.281 176.870 -0.032 0.000 1.137 12 L CA 0.539 55.333 54.840 -0.076 0.000 0.915 12 L CB -0.088 41.944 42.059 -0.044 0.000 1.232 12 L HN 0.490 nan 8.230 nan 0.000 0.473 13 E N 2.320 122.522 120.200 0.003 0.000 2.367 13 E HA 0.235 4.585 4.350 0.000 0.000 0.292 13 E C -1.189 175.454 176.600 0.070 0.000 0.900 13 E CA -0.324 56.127 56.400 0.086 0.000 0.807 13 E CB 1.357 31.149 29.700 0.153 0.000 1.337 13 E HN 0.384 nan 8.360 nan 0.000 0.394 14 S N 5.553 121.245 115.700 -0.013 0.000 2.564 14 S HA 0.299 4.769 4.470 0.000 0.000 0.278 14 S C -1.897 172.346 174.600 -0.594 0.000 1.333 14 S CA -0.835 57.210 58.200 -0.258 0.000 1.048 14 S CB 0.951 64.085 63.200 -0.111 0.000 0.900 14 S HN 0.505 nan 8.310 nan 0.000 0.505 15 P HA 0.220 nan 4.420 nan 0.000 0.254 15 P C -0.139 176.672 177.300 -0.816 0.000 1.620 15 P CA -0.088 62.374 63.100 -1.064 0.000 1.050 15 P CB -0.053 30.791 31.700 -1.426 0.000 1.539 16 Y N 0.042 120.113 120.300 -0.381 0.000 2.153 16 Y HA 0.014 4.564 4.550 0.000 0.000 0.289 16 Y C 1.402 177.142 175.900 -0.266 0.000 1.127 16 Y CA 1.108 59.083 58.100 -0.209 0.000 1.131 16 Y CB -0.144 38.269 38.460 -0.078 0.000 0.995 16 Y HN -0.247 nan 8.280 nan 0.000 0.505 17 V N 1.347 121.216 119.914 -0.075 0.000 2.612 17 V HA 0.359 4.479 4.120 0.000 0.000 0.301 17 V C -0.672 175.366 176.094 -0.094 0.000 1.059 17 V CA -0.839 61.388 62.300 -0.122 0.000 0.886 17 V CB 1.646 33.391 31.823 -0.130 0.000 1.007 17 V HN 0.096 nan 8.190 nan 0.000 0.426 18 M N 4.695 124.252 119.600 -0.072 0.000 2.550 18 M HA 0.647 5.127 4.480 0.000 0.000 0.292 18 M C -0.959 175.367 176.300 0.043 0.000 1.221 18 M CA -0.826 54.460 55.300 -0.023 0.000 0.873 18 M CB 2.448 35.019 32.600 -0.047 0.000 1.727 18 M HN 0.325 nan 8.290 nan 0.000 0.459 19 M N 2.320 121.913 119.600 -0.012 0.000 2.188 19 M HA 0.280 4.760 4.480 0.000 0.000 0.354 19 M C -0.089 176.196 176.300 -0.026 0.000 1.342 19 M CA 0.194 55.417 55.300 -0.128 0.000 1.117 19 M CB -0.230 32.073 32.600 -0.496 0.000 1.670 19 M HN 0.505 nan 8.290 nan 0.000 0.466 20 K N 2.268 122.681 120.400 0.022 0.000 2.276 20 K HA 0.152 4.472 4.320 0.000 0.000 0.259 20 K C 0.248 176.937 176.600 0.148 0.000 1.001 20 K CA -0.493 55.847 56.287 0.088 0.000 0.927 20 K CB 0.618 33.163 32.500 0.075 0.000 0.969 20 K HN 0.389 nan 8.250 nan 0.000 0.490 21 K N 2.320 122.791 120.400 0.118 0.000 2.489 21 K HA -0.103 4.217 4.320 0.000 0.000 0.278 21 K C 0.449 177.093 176.600 0.074 0.000 1.000 21 K CA 0.517 56.867 56.287 0.105 0.000 1.012 21 K CB 0.069 32.611 32.500 0.069 0.000 0.903 21 K HN 0.700 nan 8.250 nan 0.000 0.485 22 N N 1.208 119.924 118.700 0.027 0.000 2.741 22 N HA -0.250 4.490 4.740 0.000 0.000 0.251 22 N C 0.899 176.347 175.510 -0.102 0.000 1.112 22 N CA 1.125 54.139 53.050 -0.060 0.000 0.750 22 N CB -0.926 37.542 38.487 -0.032 0.000 1.119 22 N HN 0.768 nan 8.380 nan 0.000 0.561 23 H N -0.681 118.366 119.070 -0.039 0.000 2.492 23 H HA -0.036 4.520 4.556 0.000 0.000 0.296 23 H C 1.511 176.794 175.328 -0.075 0.000 1.095 23 H CA 1.619 57.621 56.048 -0.077 0.000 1.281 23 H CB -0.181 29.520 29.762 -0.103 0.000 1.374 23 H HN 0.424 nan 8.280 nan 0.000 0.545 24 E N 0.536 120.382 120.200 -0.591 0.000 2.268 24 E HA -0.111 4.239 4.350 0.000 0.000 0.195 24 E C 1.762 178.267 176.600 -0.157 0.000 0.995 24 E CA 1.233 57.422 56.400 -0.353 0.000 0.836 24 E CB -0.049 29.426 29.700 -0.375 0.000 0.763 24 E HN 0.863 nan 8.360 nan 0.000 0.491 25 M N -0.792 118.730 119.600 -0.131 0.000 2.428 25 M HA 0.240 4.720 4.480 0.000 0.000 0.239 25 M C 0.143 176.409 176.300 -0.056 0.000 1.121 25 M CA 0.252 55.507 55.300 -0.076 0.000 1.019 25 M CB 0.414 32.976 32.600 -0.063 0.000 1.485 25 M HN -0.174 nan 8.290 nan 0.000 0.484 26 L N 0.779 121.968 121.223 -0.058 0.000 2.416 26 L HA 0.603 4.943 4.340 0.000 0.000 0.263 26 L C 0.112 176.949 176.870 -0.055 0.000 1.065 26 L CA -0.691 54.121 54.840 -0.048 0.000 0.798 26 L CB 1.087 43.120 42.059 -0.043 0.000 1.267 26 L HN 0.195 nan 8.230 nan 0.000 0.467 27 E N -0.267 119.898 120.200 -0.059 0.000 2.356 27 E HA 0.439 4.789 4.350 0.000 0.000 0.275 27 E C -0.116 176.449 176.600 -0.059 0.000 0.904 27 E CA 0.306 56.674 56.400 -0.053 0.000 0.757 27 E CB 2.149 31.829 29.700 -0.033 0.000 1.232 27 E HN 0.691 nan 8.360 nan 0.000 0.442 28 G N 4.397 113.171 108.800 -0.043 0.000 2.596 28 G HA2 -0.384 3.576 3.960 0.000 0.000 0.295 28 G HA3 -0.384 3.576 3.960 0.000 0.000 0.295 28 G C 0.754 175.659 174.900 0.009 0.000 1.240 28 G CA 0.512 45.609 45.100 -0.004 0.000 0.985 28 G HN 0.629 nan 8.290 nan 0.000 0.555 29 N N 1.635 120.361 118.700 0.044 0.000 2.364 29 N HA -0.024 4.716 4.740 0.000 0.000 0.183 29 N C 1.885 177.444 175.510 0.081 0.000 1.022 29 N CA 1.561 54.689 53.050 0.131 0.000 0.883 29 N CB -0.206 38.301 38.487 0.033 0.000 0.965 29 N HN 0.610 nan 8.380 nan 0.000 0.438 30 E N 0.482 120.675 120.200 -0.012 0.000 2.478 30 E HA -0.033 4.317 4.350 0.000 0.000 0.198 30 E C 1.496 178.040 176.600 -0.093 0.000 1.046 30 E CA 0.178 56.565 56.400 -0.022 0.000 0.870 30 E CB -0.093 29.594 29.700 -0.021 0.000 0.818 30 E HN 0.418 nan 8.360 nan 0.000 0.527 31 R N -0.240 120.094 120.500 -0.276 0.000 2.189 31 R HA -0.029 4.311 4.340 0.000 0.000 0.218 31 R C 0.142 176.161 176.300 -0.469 0.000 1.074 31 R CA 0.748 56.565 56.100 -0.472 0.000 0.991 31 R CB 0.097 29.882 30.300 -0.859 0.000 0.883 31 R HN 0.131 nan 8.270 nan 0.000 0.457 32 Y N 0.146 120.455 120.300 0.014 0.000 2.509 32 Y HA 0.327 4.877 4.550 0.000 0.000 0.341 32 Y C -0.027 175.869 175.900 -0.007 0.000 1.038 32 Y CA -1.485 56.606 58.100 -0.016 0.000 1.089 32 Y CB 1.427 39.871 38.460 -0.026 0.000 1.241 32 Y HN -0.016 nan 8.280 nan 0.000 0.468 33 E N 0.135 120.402 120.200 0.112 0.000 2.433 33 E HA 0.849 5.199 4.350 0.000 0.000 0.278 33 E C -0.664 175.749 176.600 -0.311 0.000 0.976 33 E CA -1.223 55.183 56.400 0.010 0.000 0.793 33 E CB 2.688 32.474 29.700 0.143 0.000 1.311 33 E HN 0.926 nan 8.360 nan 0.000 0.460 34 G N 0.038 108.363 108.800 -0.792 0.000 2.369 34 G HA2 -0.139 3.821 3.960 0.000 0.000 0.295 34 G HA3 -0.139 3.821 3.960 0.000 0.000 0.295 34 G C -0.619 173.466 174.900 -1.357 0.000 1.298 34 G CA -0.320 43.824 45.100 -1.593 0.000 0.940 34 G HN 0.658 nan 8.290 nan 0.000 0.536 35 Y N -0.141 119.332 120.300 -1.379 0.000 2.128 35 Y HA -0.119 4.431 4.550 0.000 0.000 0.284 35 Y C 3.022 178.835 175.900 -0.146 0.000 1.154 35 Y CA 3.095 60.883 58.100 -0.521 0.000 1.149 35 Y CB -0.269 38.140 38.460 -0.085 0.000 0.976 35 Y HN 0.539 nan 8.280 nan 0.000 0.505 36 C N -0.801 118.606 119.300 0.178 0.000 2.448 36 C HA -0.075 4.385 4.460 0.000 0.000 0.280 36 C C 2.674 177.624 174.990 -0.066 0.000 1.398 36 C CA 0.723 59.785 59.018 0.074 0.000 1.774 36 C CB -1.095 26.707 27.740 0.104 0.000 1.888 36 C HN 0.523 nan 8.230 nan 0.000 0.519 37 V N 1.296 121.157 119.914 -0.088 0.000 2.307 37 V HA -0.184 3.936 4.120 0.000 0.000 0.245 37 V C 2.119 178.212 176.094 -0.002 0.000 1.045 37 V CA 2.192 64.477 62.300 -0.024 0.000 1.024 37 V CB -0.656 31.163 31.823 -0.006 0.000 0.651 37 V HN 0.429 nan 8.190 nan 0.000 0.449 38 D N -0.015 120.373 120.400 -0.020 0.000 2.117 38 D HA -0.142 4.498 4.640 0.000 0.000 0.197 38 D C 1.949 178.197 176.300 -0.085 0.000 0.987 38 D CA 1.039 55.047 54.000 0.013 0.000 0.829 38 D CB -0.355 40.509 40.800 0.107 0.000 0.961 38 D HN 0.314 nan 8.370 nan 0.000 0.460 39 L N 1.071 122.178 121.223 -0.193 0.000 2.017 39 L HA -0.082 4.258 4.340 0.000 0.000 0.208 39 L C 2.117 178.870 176.870 -0.196 0.000 1.073 39 L CA 1.800 56.495 54.840 -0.241 0.000 0.745 39 L CB -0.962 40.891 42.059 -0.342 0.000 0.894 39 L HN -0.011 nan 8.230 nan 0.000 0.432 40 A N -0.561 122.145 122.820 -0.190 0.000 1.940 40 A HA -0.136 4.184 4.320 0.000 0.000 0.219 40 A C 2.451 179.809 177.584 -0.376 0.000 1.176 40 A CA 1.966 53.829 52.037 -0.291 0.000 0.631 40 A CB -1.152 17.683 19.000 -0.275 0.000 0.814 40 A HN 0.595 nan 8.150 nan 0.000 0.446 41 A N -0.537 122.196 122.820 -0.145 0.000 1.877 41 A HA -0.141 4.179 4.320 0.000 0.000 0.216 41 A C 1.986 179.524 177.584 -0.077 0.000 1.186 41 A CA 1.636 53.661 52.037 -0.021 0.000 0.620 41 A CB -0.435 18.621 19.000 0.094 0.000 0.822 41 A HN 0.464 nan 8.150 nan 0.000 0.443 42 E N -0.008 120.155 120.200 -0.062 0.000 2.051 42 E HA -0.162 4.188 4.350 0.000 0.000 0.192 42 E C 2.086 178.688 176.600 0.004 0.000 0.991 42 E CA 1.061 57.464 56.400 0.005 0.000 0.799 42 E CB -0.394 29.309 29.700 0.005 0.000 0.748 42 E HN 0.543 nan 8.360 nan 0.000 0.449 43 I N 1.171 121.673 120.570 -0.114 0.000 2.163 43 I HA -0.236 3.934 4.170 0.000 0.000 0.243 43 I C 2.480 178.394 176.117 -0.339 0.000 1.085 43 I CA 1.214 62.431 61.300 -0.139 0.000 1.347 43 I CB -1.604 36.329 38.000 -0.112 0.000 1.044 43 I HN -0.045 nan 8.210 nan 0.000 0.408 44 A N 0.893 123.366 122.820 -0.578 0.000 1.902 44 A HA -0.255 4.065 4.320 0.000 0.000 0.217 44 A C 2.475 179.687 177.584 -0.620 0.000 1.181 44 A CA 2.038 53.419 52.037 -1.092 0.000 0.623 44 A CB -0.631 17.957 19.000 -0.686 0.000 0.818 44 A HN 0.468 nan 8.150 nan 0.000 0.443 45 K N -1.267 118.950 120.400 -0.305 0.000 2.057 45 K HA -0.219 4.101 4.320 0.000 0.000 0.207 45 K C 1.812 178.252 176.600 -0.266 0.000 1.049 45 K CA 1.628 57.775 56.287 -0.233 0.000 0.931 45 K CB -0.382 32.004 32.500 -0.190 0.000 0.714 45 K HN 0.660 nan 8.250 nan 0.000 0.440 46 H N -0.718 118.241 119.070 -0.186 0.000 2.502 46 H HA 0.007 4.563 4.556 0.000 0.000 0.283 46 H C 1.744 177.001 175.328 -0.118 0.000 1.015 46 H CA 1.216 57.191 56.048 -0.122 0.000 1.298 46 H CB 0.262 29.971 29.762 -0.090 0.000 1.411 46 H HN 0.332 nan 8.280 nan 0.000 0.556 47 C N -0.369 118.869 119.300 -0.105 0.000 2.799 47 C HA 0.281 4.742 4.460 0.000 0.000 0.267 47 C C 1.578 176.537 174.990 -0.052 0.000 1.257 47 C CA 0.478 59.468 59.018 -0.047 0.000 1.702 47 C CB -0.302 27.469 27.740 0.052 0.000 1.934 47 C HN 0.759 nan 8.230 nan 0.000 0.594 48 G N 1.982 110.680 108.800 -0.171 0.000 2.272 48 G HA2 -0.227 3.733 3.960 0.000 0.000 0.280 48 G HA3 -0.227 3.733 3.960 0.000 0.000 0.280 48 G C -0.346 174.568 174.900 0.025 0.000 1.067 48 G CA 0.544 45.596 45.100 -0.080 0.000 0.902 48 G HN 0.732 nan 8.290 nan 0.000 0.500 49 F N -1.715 118.267 119.950 0.054 0.000 2.593 49 F HA 0.886 5.413 4.527 0.000 0.000 0.320 49 F C -0.058 175.831 175.800 0.148 0.000 1.060 49 F CA -2.504 55.542 58.000 0.076 0.000 0.940 49 F CB 1.233 40.270 39.000 0.061 0.000 1.268 49 F HN 0.025 nan 8.300 nan 0.000 0.475 50 K N 1.430 122.091 120.400 0.435 0.000 2.087 50 K HA 0.557 4.877 4.320 0.000 0.000 0.255 50 K C -1.592 175.294 176.600 0.476 0.000 0.988 50 K CA -0.766 55.729 56.287 0.347 0.000 0.915 50 K CB 1.758 34.336 32.500 0.130 0.000 1.043 50 K HN 0.888 nan 8.250 nan 0.000 0.457 51 Y N -1.882 118.535 120.300 0.195 0.000 2.638 51 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 51 Y C -1.386 174.569 175.900 0.091 0.000 1.155 51 Y CA -1.358 56.835 58.100 0.156 0.000 1.046 51 Y CB 1.492 40.108 38.460 0.260 0.000 1.303 51 Y HN 0.372 nan 8.280 nan 0.000 0.460 52 K N 3.187 123.667 120.400 0.134 0.000 2.535 52 K HA 0.508 4.828 4.320 0.000 0.000 0.253 52 K C -1.664 175.021 176.600 0.140 0.000 0.953 52 K CA -0.578 55.741 56.287 0.053 0.000 0.863 52 K CB 1.045 33.563 32.500 0.030 0.000 1.111 52 K HN 0.870 nan 8.250 nan 0.000 0.431 53 L N 3.866 125.188 121.223 0.165 0.000 2.455 53 L HA 0.184 4.524 4.340 0.000 0.000 0.272 53 L C 0.318 177.206 176.870 0.030 0.000 1.174 53 L CA 0.161 55.062 54.840 0.102 0.000 0.869 53 L CB 0.666 42.774 42.059 0.080 0.000 1.130 53 L HN 0.746 nan 8.230 nan 0.000 0.474 54 T N 0.856 115.383 114.554 -0.045 0.000 2.921 54 T HA 0.521 4.871 4.350 0.000 0.000 0.297 54 T C -0.339 174.286 174.700 -0.125 0.000 1.013 54 T CA -0.919 61.152 62.100 -0.048 0.000 0.990 54 T CB 1.560 70.424 68.868 -0.006 0.000 1.023 54 T HN 0.145 nan 8.240 nan 0.000 0.447 55 I N 3.299 123.790 120.570 -0.132 0.000 2.556 55 I HA 0.146 4.316 4.170 0.000 0.000 0.284 55 I C 1.202 177.269 176.117 -0.083 0.000 1.114 55 I CA -0.791 60.424 61.300 -0.141 0.000 1.418 55 I CB 0.927 38.868 38.000 -0.098 0.000 1.394 55 I HN 0.663 nan 8.210 nan 0.000 0.552 56 V N 7.540 127.394 119.914 -0.100 0.000 2.617 56 V HA 0.088 4.208 4.120 0.000 0.000 0.304 56 V C 1.577 177.644 176.094 -0.045 0.000 1.040 56 V CA 0.824 63.082 62.300 -0.071 0.000 1.149 56 V CB 1.102 32.868 31.823 -0.095 0.000 0.914 56 V HN 1.029 nan 8.190 nan 0.000 0.487 57 G N 4.790 113.578 108.800 -0.021 0.000 2.446 57 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 57 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 57 G C 0.868 175.765 174.900 -0.006 0.000 1.168 57 G CA 0.936 46.031 45.100 -0.008 0.000 0.771 57 G HN 1.002 nan 8.290 nan 0.000 0.551 58 D N -0.700 119.698 120.400 -0.003 0.000 2.339 58 D HA 0.231 4.871 4.640 0.000 0.000 0.217 58 D C 1.667 177.963 176.300 -0.005 0.000 1.050 58 D CA 0.464 54.466 54.000 0.003 0.000 0.856 58 D CB -0.627 40.183 40.800 0.017 0.000 0.922 58 D HN 0.500 nan 8.370 nan 0.000 0.518 59 G N 0.200 108.981 108.800 -0.032 0.000 2.179 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 59 G C 0.074 174.929 174.900 -0.076 0.000 1.010 59 G CA 0.524 45.589 45.100 -0.058 0.000 0.736 59 G HN 0.499 nan 8.290 nan 0.000 0.513 60 K N -1.756 118.608 120.400 -0.061 0.000 2.221 60 K HA 0.626 4.946 4.320 0.000 0.000 0.243 60 K C 0.731 177.283 176.600 -0.079 0.000 0.968 60 K CA -1.065 55.213 56.287 -0.015 0.000 0.846 60 K CB 1.085 33.626 32.500 0.069 0.000 1.141 60 K HN 0.009 nan 8.250 nan 0.000 0.434 61 Y N 0.396 120.734 120.300 0.063 0.000 2.153 61 Y HA 0.094 4.644 4.550 0.000 0.000 0.289 61 Y C 1.107 177.070 175.900 0.106 0.000 1.119 61 Y CA 1.172 59.309 58.100 0.062 0.000 1.116 61 Y CB 0.492 38.987 38.460 0.058 0.000 1.004 61 Y HN 0.745 nan 8.280 nan 0.000 0.501 62 G N -0.841 108.148 108.800 0.315 0.000 2.088 62 G HA2 0.489 4.449 3.960 0.000 0.000 0.222 62 G HA3 0.489 4.449 3.960 0.000 0.000 0.222 62 G C -1.826 173.312 174.900 0.396 0.000 1.690 62 G CA -0.410 44.894 45.100 0.339 0.000 0.923 62 G HN 0.414 nan 8.290 nan 0.000 0.730 63 A N 2.275 125.279 122.820 0.306 0.000 2.539 63 A HA 0.943 5.263 4.320 0.000 0.000 0.296 63 A C -0.219 177.177 177.584 -0.313 0.000 1.073 63 A CA -0.838 51.234 52.037 0.059 0.000 0.700 63 A CB 1.847 20.851 19.000 0.006 0.000 1.296 63 A HN 1.054 nan 8.150 nan 0.000 0.405 64 R N 1.375 121.347 120.500 -0.879 0.000 2.265 64 R HA 0.250 4.590 4.340 0.000 0.000 0.319 64 R C -0.871 175.143 176.300 -0.478 0.000 1.006 64 R CA -0.498 54.958 56.100 -1.073 0.000 0.880 64 R CB 0.698 30.038 30.300 -1.601 0.000 1.077 64 R HN 0.827 nan 8.270 nan 0.000 0.454 65 D N 3.365 123.577 120.400 -0.313 0.000 2.458 65 D HA -0.018 4.622 4.640 0.000 0.000 0.243 65 D C 0.640 176.842 176.300 -0.163 0.000 1.146 65 D CA 0.330 54.225 54.000 -0.175 0.000 0.877 65 D CB 1.534 42.270 40.800 -0.107 0.000 1.176 65 D HN 0.703 nan 8.370 nan 0.000 0.461 66 A N 4.503 127.253 122.820 -0.116 0.000 1.930 66 A HA -0.176 4.144 4.320 0.000 0.000 0.217 66 A C 1.628 179.176 177.584 -0.060 0.000 1.175 66 A CA 1.260 53.245 52.037 -0.087 0.000 0.627 66 A CB -0.042 18.925 19.000 -0.055 0.000 0.815 66 A HN 0.581 nan 8.150 nan 0.000 0.443 67 D N -0.289 120.082 120.400 -0.050 0.000 2.092 67 D HA -0.094 4.546 4.640 0.000 0.000 0.203 67 D C 2.415 178.695 176.300 -0.033 0.000 0.978 67 D CA 2.578 56.558 54.000 -0.033 0.000 0.861 67 D CB -0.933 39.851 40.800 -0.026 0.000 1.005 67 D HN 0.521 nan 8.370 nan 0.000 0.450 68 T N -1.582 112.950 114.554 -0.037 0.000 2.951 68 T HA -0.054 4.296 4.350 0.000 0.000 0.268 68 T C 0.908 175.592 174.700 -0.026 0.000 1.073 68 T CA 0.958 63.043 62.100 -0.025 0.000 1.134 68 T CB -0.137 68.717 68.868 -0.023 0.000 0.884 68 T HN 0.203 nan 8.240 nan 0.000 0.479 69 K N 0.378 120.736 120.400 -0.068 0.000 3.209 69 K HA -0.125 4.195 4.320 0.000 0.000 0.289 69 K C -0.373 176.187 176.600 -0.067 0.000 1.191 69 K CA 0.451 56.677 56.287 -0.101 0.000 0.851 69 K CB -2.107 30.370 32.500 -0.037 0.000 1.242 69 K HN 0.557 nan 8.250 nan 0.000 0.480 70 I N 0.315 120.867 120.570 -0.031 0.000 2.472 70 I HA 0.149 4.319 4.170 0.000 0.000 0.290 70 I C 0.518 176.667 176.117 0.052 0.000 1.016 70 I CA -0.380 60.986 61.300 0.110 0.000 1.348 70 I CB 0.470 38.510 38.000 0.067 0.000 1.417 70 I HN 0.001 nan 8.210 nan 0.000 0.521 71 W N 5.676 127.133 121.300 0.262 0.000 2.390 71 W HA 0.253 4.913 4.660 0.000 0.000 0.312 71 W C 0.335 176.976 176.519 0.202 0.000 1.123 71 W CA -0.247 57.207 57.345 0.181 0.000 1.202 71 W CB 0.907 30.428 29.460 0.102 0.000 1.251 71 W HN 0.509 nan 8.180 nan 0.000 0.511 72 N N 1.739 120.641 118.700 0.338 0.000 2.681 72 N HA 0.781 5.521 4.740 0.000 0.000 0.311 72 N C 0.685 176.332 175.510 0.228 0.000 1.303 72 N CA 0.155 53.343 53.050 0.230 0.000 0.926 72 N CB -0.306 38.256 38.487 0.126 0.000 1.136 72 N HN 0.674 nan 8.380 nan 0.000 0.592 73 G N -0.773 108.110 108.800 0.139 0.000 2.601 73 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 73 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 73 G C 0.649 175.592 174.900 0.071 0.000 1.289 73 G CA 0.531 45.688 45.100 0.094 0.000 0.920 73 G HN 0.661 nan 8.290 nan 0.000 0.571 74 M N -0.522 119.094 119.600 0.027 0.000 2.213 74 M HA -0.091 4.389 4.480 0.000 0.000 0.263 74 M C 2.761 179.059 176.300 -0.003 0.000 1.062 74 M CA 1.914 57.210 55.300 -0.006 0.000 1.105 74 M CB -0.449 32.129 32.600 -0.035 0.000 1.385 74 M HN 0.387 nan 8.290 nan 0.000 0.417 75 V N 0.054 119.988 119.914 0.033 0.000 2.295 75 V HA -0.198 3.922 4.120 0.000 0.000 0.246 75 V C 2.572 178.623 176.094 -0.071 0.000 1.049 75 V CA 2.197 64.455 62.300 -0.071 0.000 1.024 75 V CB -1.686 30.098 31.823 -0.065 0.000 0.648 75 V HN 0.617 nan 8.190 nan 0.000 0.447 76 G N -0.636 108.246 108.800 0.136 0.000 2.440 76 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 76 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 76 G C 1.470 176.491 174.900 0.202 0.000 1.154 76 G CA 0.917 46.177 45.100 0.267 0.000 0.767 76 G HN 0.569 nan 8.290 nan 0.000 0.552 77 E N -0.151 120.116 120.200 0.112 0.000 2.153 77 E HA -0.044 4.306 4.350 0.000 0.000 0.194 77 E C 2.559 179.155 176.600 -0.008 0.000 0.988 77 E CA 0.433 56.873 56.400 0.068 0.000 0.811 77 E CB -0.129 29.586 29.700 0.024 0.000 0.746 77 E HN 0.418 nan 8.360 nan 0.000 0.466 78 L N 0.131 121.303 121.223 -0.086 0.000 2.044 78 L HA -0.145 4.195 4.340 0.000 0.000 0.205 78 L C 2.474 179.222 176.870 -0.204 0.000 1.075 78 L CA 0.650 55.398 54.840 -0.154 0.000 0.747 78 L CB -0.400 41.529 42.059 -0.217 0.000 0.903 78 L HN 0.043 nan 8.230 nan 0.000 0.435 79 V N -0.934 118.792 119.914 -0.314 0.000 2.392 79 V HA -0.301 3.819 4.120 0.000 0.000 0.249 79 V C 1.771 177.565 176.094 -0.501 0.000 1.059 79 V CA 1.804 63.805 62.300 -0.498 0.000 1.051 79 V CB -0.609 30.762 31.823 -0.752 0.000 0.658 79 V HN 0.379 nan 8.190 nan 0.000 0.455 80 Y N -0.040 120.242 120.300 -0.031 0.000 2.468 80 Y HA 0.467 5.017 4.550 0.000 0.000 0.268 80 Y C 1.805 177.692 175.900 -0.022 0.000 1.177 80 Y CA 0.224 58.318 58.100 -0.011 0.000 1.265 80 Y CB -0.032 38.435 38.460 0.012 0.000 1.103 80 Y HN 0.290 nan 8.280 nan 0.000 0.522 81 G N -0.074 108.747 108.800 0.036 0.000 2.143 81 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 81 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 81 G C 1.347 176.257 174.900 0.016 0.000 0.981 81 G CA 0.414 45.520 45.100 0.009 0.000 0.665 81 G HN 0.203 nan 8.290 nan 0.000 0.528 82 K N -0.055 120.367 120.400 0.036 0.000 2.296 82 K HA 0.463 4.783 4.320 0.000 0.000 0.200 82 K C 1.254 177.851 176.600 -0.005 0.000 1.048 82 K CA 1.339 57.640 56.287 0.023 0.000 0.966 82 K CB 0.054 32.579 32.500 0.042 0.000 0.754 82 K HN 1.182 nan 8.250 nan 0.000 0.466 83 A N 0.682 123.486 122.820 -0.026 0.000 2.498 83 A HA 0.433 4.753 4.320 0.000 0.000 0.298 83 A C -0.376 177.162 177.584 -0.076 0.000 1.075 83 A CA -0.683 51.325 52.037 -0.048 0.000 0.714 83 A CB 1.219 20.189 19.000 -0.050 0.000 1.299 83 A HN -0.057 nan 8.150 nan 0.000 0.407 84 D N 0.112 120.456 120.400 -0.093 0.000 2.327 84 D HA 0.183 4.823 4.640 0.000 0.000 0.205 84 D C 0.122 176.333 176.300 -0.150 0.000 0.989 84 D CA 1.192 55.116 54.000 -0.127 0.000 0.873 84 D CB 0.708 41.415 40.800 -0.155 0.000 0.955 84 D HN 0.480 nan 8.370 nan 0.000 0.515 85 I N -0.308 120.180 120.570 -0.136 0.000 2.842 85 I HA 0.424 4.594 4.170 0.000 0.000 0.297 85 I C -2.025 174.032 176.117 -0.099 0.000 1.380 85 I CA -0.830 60.391 61.300 -0.132 0.000 1.018 85 I CB 2.110 40.018 38.000 -0.152 0.000 1.311 85 I HN -0.198 nan 8.210 nan 0.000 0.439 86 A N 7.870 130.635 122.820 -0.091 0.000 2.287 86 A HA 0.790 5.110 4.320 0.000 0.000 0.317 86 A C -0.977 176.593 177.584 -0.022 0.000 1.220 86 A CA -0.402 51.599 52.037 -0.062 0.000 0.835 86 A CB 0.635 19.596 19.000 -0.065 0.000 1.180 86 A HN 0.577 nan 8.150 nan 0.000 0.500 87 I N 2.687 123.236 120.570 -0.034 0.000 2.502 87 I HA 0.565 4.735 4.170 0.000 0.000 0.276 87 I C 0.215 176.314 176.117 -0.030 0.000 1.057 87 I CA 0.129 61.406 61.300 -0.037 0.000 1.163 87 I CB 1.019 38.966 38.000 -0.089 0.000 1.288 87 I HN 0.783 nan 8.210 nan 0.000 0.479 88 A N 7.144 129.987 122.820 0.038 0.000 2.581 88 A HA 0.753 5.073 4.320 0.000 0.000 0.290 88 A C -2.776 174.784 177.584 -0.040 0.000 1.119 88 A CA -0.987 51.040 52.037 -0.016 0.000 0.670 88 A CB 1.362 20.328 19.000 -0.056 0.000 1.280 88 A HN 0.279 nan 8.150 nan 0.000 0.425 89 P HA 0.272 nan 4.420 nan 0.000 0.226 89 P C -0.873 175.947 177.300 -0.801 0.000 1.783 89 P CA 0.224 62.610 63.100 -1.190 0.000 0.980 89 P CB -0.421 30.285 31.700 -1.657 0.000 1.967 90 L N 1.920 123.003 121.223 -0.233 0.000 2.265 90 L HA 0.356 4.696 4.340 0.000 0.000 0.289 90 L C 0.066 177.017 176.870 0.136 0.000 1.033 90 L CA 0.003 54.896 54.840 0.088 0.000 0.814 90 L CB 1.087 43.308 42.059 0.270 0.000 1.203 90 L HN -0.066 nan 8.230 nan 0.000 0.423 91 T N 6.258 120.860 114.554 0.081 0.000 2.870 91 T HA 0.341 4.691 4.350 0.000 0.000 0.300 91 T C 0.551 175.072 174.700 -0.299 0.000 0.989 91 T CA -0.004 62.089 62.100 -0.013 0.000 1.139 91 T CB 0.092 68.933 68.868 -0.045 0.000 0.920 91 T HN 0.410 nan 8.240 nan 0.000 0.537 92 I N 4.480 124.714 120.570 -0.560 0.000 2.505 92 I HA 0.171 4.341 4.170 0.000 0.000 0.287 92 I C 1.162 176.987 176.117 -0.488 0.000 1.104 92 I CA 0.088 60.798 61.300 -0.983 0.000 1.387 92 I CB 0.046 37.591 38.000 -0.758 0.000 1.404 92 I HN 0.727 nan 8.210 nan 0.000 0.528 93 T N 2.822 117.158 114.554 -0.363 0.000 2.901 93 T HA 0.334 4.684 4.350 0.000 0.000 0.293 93 T C 0.439 175.120 174.700 -0.031 0.000 1.084 93 T CA -0.901 61.126 62.100 -0.121 0.000 1.008 93 T CB 1.829 70.686 68.868 -0.019 0.000 1.170 93 T HN 0.344 nan 8.240 nan 0.000 0.509 94 L N 2.267 123.489 121.223 -0.002 0.000 1.994 94 L HA 0.015 4.355 4.340 0.000 0.000 0.208 94 L C 2.702 179.620 176.870 0.080 0.000 1.071 94 L CA 2.493 57.350 54.840 0.029 0.000 0.745 94 L CB -1.045 41.023 42.059 0.015 0.000 0.892 94 L HN 0.783 nan 8.230 nan 0.000 0.431 95 V N -2.155 117.830 119.914 0.119 0.000 2.407 95 V HA -0.244 3.876 4.120 0.000 0.000 0.248 95 V C 2.588 178.823 176.094 0.236 0.000 1.055 95 V CA 1.956 64.383 62.300 0.212 0.000 1.049 95 V CB -1.122 30.867 31.823 0.277 0.000 0.662 95 V HN 0.462 nan 8.190 nan 0.000 0.455 96 R N 0.421 121.033 120.500 0.188 0.000 2.075 96 R HA -0.105 4.235 4.340 0.000 0.000 0.232 96 R C 2.442 178.779 176.300 0.061 0.000 1.126 96 R CA 1.630 57.751 56.100 0.036 0.000 0.963 96 R CB -0.409 30.034 30.300 0.238 0.000 0.858 96 R HN 0.622 nan 8.270 nan 0.000 0.435 97 E N 1.284 121.607 120.200 0.205 0.000 2.267 97 E HA -0.191 4.159 4.350 0.000 0.000 0.197 97 E C 1.186 177.814 176.600 0.047 0.000 0.998 97 E CA 1.269 57.780 56.400 0.185 0.000 0.830 97 E CB 0.098 29.897 29.700 0.165 0.000 0.751 97 E HN 0.326 nan 8.360 nan 0.000 0.491 98 E N -0.918 119.301 120.200 0.033 0.000 2.347 98 E HA -0.095 4.255 4.350 0.000 0.000 0.196 98 E C 1.580 178.152 176.600 -0.047 0.000 1.008 98 E CA 1.071 57.479 56.400 0.013 0.000 0.852 98 E CB 0.383 30.119 29.700 0.060 0.000 0.783 98 E HN 0.388 nan 8.360 nan 0.000 0.505 99 V N -2.061 117.765 119.914 -0.146 0.000 3.539 99 V HA 0.282 4.402 4.120 0.000 0.000 0.262 99 V C 0.632 176.537 176.094 -0.315 0.000 1.381 99 V CA -0.383 61.761 62.300 -0.260 0.000 1.060 99 V CB -0.145 31.411 31.823 -0.444 0.000 0.842 99 V HN 0.116 nan 8.190 nan 0.000 0.445 100 I N -2.385 117.995 120.570 -0.316 0.000 3.145 100 I HA 0.758 4.929 4.170 0.000 0.000 0.313 100 I C -1.597 174.337 176.117 -0.305 0.000 1.122 100 I CA -0.808 60.279 61.300 -0.354 0.000 0.987 100 I CB 2.253 39.951 38.000 -0.504 0.000 1.236 100 I HN -0.175 nan 8.210 nan 0.000 0.453 101 D N 1.857 122.064 120.400 -0.322 0.000 2.163 101 D HA 0.557 5.197 4.640 0.000 0.000 0.248 101 D C -1.296 174.788 176.300 -0.360 0.000 1.035 101 D CA 0.281 54.150 54.000 -0.217 0.000 0.872 101 D CB 1.830 42.555 40.800 -0.124 0.000 1.183 101 D HN 0.302 nan 8.370 nan 0.000 0.445 102 F N 0.477 120.411 119.950 -0.027 0.000 2.520 102 F HA 0.239 4.766 4.527 0.000 0.000 0.322 102 F C 1.104 176.913 175.800 0.015 0.000 1.103 102 F CA -0.890 57.110 58.000 -0.000 0.000 0.926 102 F CB 1.497 40.495 39.000 -0.004 0.000 1.154 102 F HN 0.145 nan 8.300 nan 0.000 0.453 103 S N 2.389 118.233 115.700 0.239 0.000 2.596 103 S HA 0.263 4.733 4.470 0.000 0.000 0.260 103 S C 0.051 174.749 174.600 0.163 0.000 1.336 103 S CA -1.004 57.301 58.200 0.175 0.000 0.993 103 S CB 0.440 63.750 63.200 0.183 0.000 0.923 103 S HN 0.397 nan 8.310 nan 0.000 0.567 104 K N 1.947 122.411 120.400 0.107 0.000 2.469 104 K HA 0.198 4.518 4.320 0.000 0.000 0.274 104 K C -2.240 174.408 176.600 0.081 0.000 0.983 104 K CA -1.580 54.746 56.287 0.066 0.000 0.974 104 K CB -0.597 31.932 32.500 0.048 0.000 0.913 104 K HN 0.553 nan 8.250 nan 0.000 0.493 105 P HA 0.004 nan 4.420 nan 0.000 0.268 105 P C 0.144 177.443 177.300 -0.002 0.000 1.205 105 P CA 0.027 63.073 63.100 -0.090 0.000 0.771 105 P CB 0.170 31.758 31.700 -0.186 0.000 0.858 106 F N 0.284 120.288 119.950 0.090 0.000 2.721 106 F HA 0.523 5.050 4.527 0.000 0.000 0.301 106 F C 0.573 176.445 175.800 0.119 0.000 1.096 106 F CA -0.421 57.652 58.000 0.121 0.000 1.308 106 F CB 0.211 39.323 39.000 0.186 0.000 1.086 106 F HN 0.107 nan 8.300 nan 0.000 0.587 107 M N 1.224 120.663 119.600 -0.269 0.000 2.414 107 M HA 0.425 4.905 4.480 0.000 0.000 0.287 107 M C -1.251 174.803 176.300 -0.409 0.000 1.181 107 M CA -0.609 54.560 55.300 -0.219 0.000 0.933 107 M CB 2.057 34.600 32.600 -0.095 0.000 1.732 107 M HN 0.092 nan 8.290 nan 0.000 0.486 108 S N 5.011 120.512 115.700 -0.330 0.000 2.617 108 S HA 0.939 5.409 4.470 0.000 0.000 0.283 108 S C -0.834 173.514 174.600 -0.421 0.000 1.189 108 S CA -0.666 57.321 58.200 -0.355 0.000 1.036 108 S CB 1.771 64.832 63.200 -0.232 0.000 1.014 108 S HN 0.892 nan 8.310 nan 0.000 0.522 109 L N -1.749 119.217 121.223 -0.428 0.000 2.940 109 L HA 0.971 5.311 4.340 0.000 0.000 0.270 109 L C -0.593 176.090 176.870 -0.311 0.000 1.030 109 L CA -0.479 54.136 54.840 -0.374 0.000 0.928 109 L CB 0.926 42.685 42.059 -0.500 0.000 1.506 109 L HN 1.050 nan 8.230 nan 0.000 0.405 110 G N 0.306 108.955 108.800 -0.251 0.000 2.690 110 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 110 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 110 G C -1.030 173.715 174.900 -0.259 0.000 1.399 110 G CA -0.866 44.074 45.100 -0.268 0.000 0.890 110 G HN 0.686 nan 8.290 nan 0.000 0.485 111 I N 1.392 121.743 120.570 -0.365 0.000 2.692 111 I HA 0.328 4.498 4.170 0.000 0.000 0.284 111 I C 0.914 176.894 176.117 -0.228 0.000 1.159 111 I CA 0.533 61.631 61.300 -0.337 0.000 1.423 111 I CB 1.130 38.788 38.000 -0.570 0.000 1.380 111 I HN 0.627 nan 8.210 nan 0.000 0.580 112 S N 5.874 121.493 115.700 -0.135 0.000 2.671 112 S HA 0.679 5.149 4.470 0.000 0.000 0.277 112 S C -0.873 173.699 174.600 -0.047 0.000 1.165 112 S CA -1.002 57.153 58.200 -0.075 0.000 0.822 112 S CB 1.527 64.699 63.200 -0.046 0.000 1.150 112 S HN 0.392 nan 8.310 nan 0.000 0.479 113 I N 1.663 122.220 120.570 -0.022 0.000 2.354 113 I HA 0.420 4.590 4.170 0.000 0.000 0.292 113 I C -0.281 175.844 176.117 0.014 0.000 0.989 113 I CA -0.523 60.767 61.300 -0.018 0.000 1.188 113 I CB 1.695 39.678 38.000 -0.027 0.000 1.342 113 I HN 0.696 nan 8.210 nan 0.000 0.457 114 M N 8.738 128.364 119.600 0.044 0.000 2.205 114 M HA 0.615 5.096 4.480 0.000 0.000 0.344 114 M C -1.148 175.202 176.300 0.082 0.000 1.085 114 M CA -0.524 54.831 55.300 0.092 0.000 1.001 114 M CB 1.269 33.975 32.600 0.177 0.000 1.626 114 M HN 0.626 nan 8.290 nan 0.000 0.442 115 I N 1.225 121.832 120.570 0.062 0.000 2.740 115 I HA 0.567 4.737 4.170 0.000 0.000 0.303 115 I C -0.752 175.404 176.117 0.064 0.000 1.044 115 I CA -1.084 60.248 61.300 0.053 0.000 1.064 115 I CB 1.786 39.800 38.000 0.024 0.000 1.249 115 I HN 0.724 nan 8.210 nan 0.000 0.433 116 K N 3.919 124.360 120.400 0.068 0.000 2.412 116 K HA 0.150 4.470 4.320 0.000 0.000 0.281 116 K C -0.270 176.354 176.600 0.041 0.000 1.027 116 K CA -0.221 56.102 56.287 0.059 0.000 0.989 116 K CB 0.584 33.122 32.500 0.063 0.000 0.935 116 K HN 0.598 nan 8.250 nan 0.000 0.475 117 K N 2.129 122.550 120.400 0.035 0.000 2.530 117 K HA -0.105 4.216 4.320 0.000 0.000 0.280 117 K C 0.847 177.460 176.600 0.022 0.000 1.004 117 K CA 1.203 57.506 56.287 0.026 0.000 1.071 117 K CB 0.198 32.711 32.500 0.022 0.000 0.876 117 K HN 0.984 nan 8.250 nan 0.000 0.487 118 G N 2.247 111.058 108.800 0.018 0.000 2.234 118 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 118 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 118 G C 0.249 175.158 174.900 0.014 0.000 0.997 118 G CA 0.006 45.115 45.100 0.015 0.000 0.623 118 G HN 0.592 nan 8.290 nan 0.000 0.514 119 T N 4.165 118.729 114.554 0.017 0.000 2.866 119 T HA 0.399 4.749 4.350 0.000 0.000 0.293 119 T C -1.609 173.093 174.700 0.004 0.000 1.005 119 T CA 0.638 62.746 62.100 0.014 0.000 1.162 119 T CB 1.318 70.197 68.868 0.017 0.000 0.968 119 T HN 0.272 nan 8.240 nan 0.000 0.530 120 P HA 0.333 nan 4.420 nan 0.000 0.230 120 P C -0.880 176.410 177.300 -0.015 0.000 1.791 120 P CA -0.080 63.016 63.100 -0.006 0.000 1.020 120 P CB -0.208 31.490 31.700 -0.004 0.000 1.977 121 I N 1.404 121.963 120.570 -0.018 0.000 2.692 121 I HA 0.206 4.376 4.170 0.000 0.000 0.293 121 I C 0.780 176.882 176.117 -0.025 0.000 1.200 121 I CA -0.524 60.756 61.300 -0.033 0.000 1.036 121 I CB 2.682 40.650 38.000 -0.052 0.000 1.258 121 I HN 0.093 nan 8.210 nan 0.000 0.421 122 E N 2.659 122.844 120.200 -0.025 0.000 2.572 122 E HA 0.157 4.507 4.350 0.000 0.000 0.220 122 E C -0.057 176.536 176.600 -0.012 0.000 0.945 122 E CA 0.047 56.438 56.400 -0.014 0.000 1.070 122 E CB 1.244 30.938 29.700 -0.010 0.000 1.090 122 E HN 0.682 nan 8.360 nan 0.000 0.506 123 S N -1.343 114.345 115.700 -0.020 0.000 2.611 123 S HA 0.543 5.013 4.470 0.000 0.000 0.268 123 S C 0.598 175.192 174.600 -0.010 0.000 1.156 123 S CA -0.310 57.889 58.200 -0.001 0.000 0.817 123 S CB 1.156 64.360 63.200 0.008 0.000 1.122 123 S HN -0.038 nan 8.310 nan 0.000 0.466 124 A N 0.744 123.596 122.820 0.055 0.000 1.902 124 A HA -0.040 4.280 4.320 0.000 0.000 0.217 124 A C 1.939 179.543 177.584 0.034 0.000 1.181 124 A CA 1.961 54.055 52.037 0.095 0.000 0.623 124 A CB -1.217 18.007 19.000 0.374 0.000 0.818 124 A HN 0.947 nan 8.150 nan 0.000 0.443 125 E N -0.257 119.959 120.200 0.027 0.000 2.051 125 E HA -0.248 4.102 4.350 0.000 0.000 0.192 125 E C 1.393 177.973 176.600 -0.033 0.000 0.991 125 E CA 1.358 57.753 56.400 -0.008 0.000 0.799 125 E CB -0.139 29.549 29.700 -0.019 0.000 0.748 125 E HN 0.530 nan 8.360 nan 0.000 0.449 126 D N 0.584 120.958 120.400 -0.042 0.000 2.116 126 D HA -0.203 4.437 4.640 0.000 0.000 0.193 126 D C 2.103 178.344 176.300 -0.099 0.000 0.998 126 D CA 0.938 54.904 54.000 -0.058 0.000 0.836 126 D CB -0.367 40.400 40.800 -0.054 0.000 0.951 126 D HN 0.236 nan 8.370 nan 0.000 0.449 127 L N 0.819 121.937 121.223 -0.175 0.000 2.013 127 L HA -0.215 4.125 4.340 0.000 0.000 0.212 127 L C 2.515 179.245 176.870 -0.234 0.000 1.073 127 L CA 1.663 56.294 54.840 -0.349 0.000 0.753 127 L CB -0.593 41.020 42.059 -0.743 0.000 0.890 127 L HN 0.115 nan 8.230 nan 0.000 0.432 128 S N -1.042 114.585 115.700 -0.121 0.000 2.481 128 S HA -0.129 4.341 4.470 0.000 0.000 0.231 128 S C 1.642 176.245 174.600 0.006 0.000 0.996 128 S CA 0.602 58.811 58.200 0.016 0.000 0.942 128 S CB -0.190 63.056 63.200 0.076 0.000 0.768 128 S HN 0.374 nan 8.310 nan 0.000 0.520 129 K N 0.953 121.339 120.400 -0.023 0.000 2.410 129 K HA 0.174 4.494 4.320 0.000 0.000 0.200 129 K C 0.148 176.732 176.600 -0.026 0.000 1.023 129 K CA -0.065 56.212 56.287 -0.018 0.000 1.149 129 K CB 0.263 32.752 32.500 -0.018 0.000 0.859 129 K HN 0.698 nan 8.250 nan 0.000 0.514 130 Q N -2.310 117.466 119.800 -0.040 0.000 2.615 130 Q HA 0.365 4.705 4.340 0.000 0.000 0.298 130 Q C -0.062 175.895 176.000 -0.072 0.000 1.023 130 Q CA -0.858 54.919 55.803 -0.043 0.000 0.768 130 Q CB 1.292 30.006 28.738 -0.039 0.000 1.500 130 Q HN -0.100 nan 8.270 nan 0.000 0.441 131 T N -2.041 112.475 114.554 -0.064 0.000 3.186 131 T HA 0.092 4.442 4.350 0.000 0.000 0.292 131 T C 0.749 175.422 174.700 -0.045 0.000 0.915 131 T CA 0.357 62.399 62.100 -0.096 0.000 0.902 131 T CB 0.248 69.078 68.868 -0.064 0.000 1.192 131 T HN 0.619 nan 8.240 nan 0.000 0.563 132 E N 2.109 122.297 120.200 -0.020 0.000 2.077 132 E HA 0.034 4.384 4.350 0.000 0.000 0.193 132 E C 0.217 176.830 176.600 0.021 0.000 0.989 132 E CA 0.914 57.316 56.400 0.003 0.000 0.800 132 E CB -0.244 29.459 29.700 0.004 0.000 0.746 132 E HN 0.564 nan 8.360 nan 0.000 0.452 133 I N 1.467 122.049 120.570 0.020 0.000 2.304 133 I HA 0.324 4.494 4.170 0.000 0.000 0.291 133 I C 0.033 176.210 176.117 0.099 0.000 1.018 133 I CA -0.726 60.608 61.300 0.056 0.000 1.260 133 I CB 1.388 39.409 38.000 0.034 0.000 1.390 133 I HN 0.073 nan 8.210 nan 0.000 0.475 134 A N 7.125 130.024 122.820 0.131 0.000 2.351 134 A HA 0.678 4.998 4.320 0.000 0.000 0.257 134 A C -0.830 176.830 177.584 0.127 0.000 1.087 134 A CA 0.008 52.142 52.037 0.162 0.000 0.798 134 A CB 0.338 19.491 19.000 0.254 0.000 1.033 134 A HN 0.733 nan 8.150 nan 0.000 0.488 135 Y N -1.931 118.374 120.300 0.009 0.000 2.581 135 Y HA 0.741 5.291 4.550 0.000 0.000 0.337 135 Y C 0.001 175.856 175.900 -0.075 0.000 1.108 135 Y CA -0.473 57.468 58.100 -0.266 0.000 1.033 135 Y CB 0.767 39.098 38.460 -0.215 0.000 1.318 135 Y HN 1.102 nan 8.280 nan 0.000 0.459 136 G N 0.087 108.898 108.800 0.019 0.000 2.706 136 G HA2 0.663 4.623 3.960 0.000 0.000 0.307 136 G HA3 0.663 4.623 3.960 0.000 0.000 0.307 136 G C -1.251 173.808 174.900 0.264 0.000 1.307 136 G CA -0.389 44.758 45.100 0.077 0.000 0.790 136 G HN 1.259 nan 8.290 nan 0.000 0.503 137 T N -2.773 112.043 114.554 0.437 0.000 2.778 137 T HA 0.647 4.997 4.350 0.000 0.000 0.293 137 T C -0.999 174.062 174.700 0.601 0.000 1.144 137 T CA -0.613 61.724 62.100 0.396 0.000 1.010 137 T CB 1.472 70.554 68.868 0.357 0.000 1.325 137 T HN 1.009 nan 8.240 nan 0.000 0.515 138 L N 1.672 123.157 121.223 0.437 0.000 2.426 138 L HA 0.424 4.764 4.340 0.000 0.000 0.271 138 L C -0.195 176.848 176.870 0.289 0.000 1.169 138 L CA 0.143 55.224 54.840 0.401 0.000 0.836 138 L CB 0.075 42.328 42.059 0.323 0.000 1.112 138 L HN 0.632 nan 8.230 nan 0.000 0.465 139 D N 2.503 123.047 120.400 0.239 0.000 2.382 139 D HA 0.163 4.803 4.640 0.000 0.000 0.245 139 D C 0.478 176.850 176.300 0.120 0.000 1.120 139 D CA 0.739 54.806 54.000 0.111 0.000 0.890 139 D CB 1.006 41.865 40.800 0.099 0.000 1.201 139 D HN 0.714 nan 8.370 nan 0.000 0.433 140 S N -0.349 115.390 115.700 0.066 0.000 3.586 140 S HA -0.097 4.373 4.470 0.000 0.000 0.309 140 S C 0.453 175.146 174.600 0.156 0.000 1.195 140 S CA 0.665 58.923 58.200 0.097 0.000 0.895 140 S CB -1.522 61.745 63.200 0.112 0.000 0.983 140 S HN 0.772 nan 8.310 nan 0.000 0.563 141 G N 0.712 109.585 108.800 0.123 0.000 3.015 141 G HA2 0.659 4.619 3.960 0.000 0.000 0.281 141 G HA3 0.659 4.619 3.960 0.000 0.000 0.281 141 G C 0.596 175.526 174.900 0.051 0.000 1.386 141 G CA 0.072 45.227 45.100 0.091 0.000 0.959 141 G HN 0.692 nan 8.290 nan 0.000 0.522 142 S N -1.235 114.466 115.700 0.002 0.000 2.423 142 S HA -0.101 4.369 4.470 0.000 0.000 0.231 142 S C 1.988 176.604 174.600 0.026 0.000 1.014 142 S CA 2.078 60.282 58.200 0.006 0.000 0.965 142 S CB -0.427 62.751 63.200 -0.036 0.000 0.785 142 S HN 0.453 nan 8.310 nan 0.000 0.495 143 T N 2.160 116.730 114.554 0.027 0.000 2.737 143 T HA -0.004 4.346 4.350 0.000 0.000 0.265 143 T C 1.740 176.616 174.700 0.294 0.000 1.038 143 T CA 1.464 63.627 62.100 0.105 0.000 1.144 143 T CB -0.272 68.645 68.868 0.081 0.000 0.866 143 T HN 0.521 nan 8.240 nan 0.000 0.434 144 K N 0.836 121.372 120.400 0.226 0.000 2.032 144 K HA -0.202 4.118 4.320 0.000 0.000 0.209 144 K C 2.381 178.999 176.600 0.030 0.000 1.048 144 K CA 1.746 58.166 56.287 0.222 0.000 0.927 144 K CB -0.101 32.463 32.500 0.106 0.000 0.712 144 K HN 0.172 nan 8.250 nan 0.000 0.441 145 E N 0.231 120.420 120.200 -0.018 0.000 2.118 145 E HA -0.218 4.133 4.350 0.000 0.000 0.195 145 E C 1.688 178.199 176.600 -0.148 0.000 0.992 145 E CA 1.380 57.708 56.400 -0.120 0.000 0.804 145 E CB -0.413 29.258 29.700 -0.049 0.000 0.741 145 E HN 0.379 nan 8.360 nan 0.000 0.458 146 F N -0.176 119.660 119.950 -0.191 0.000 2.065 146 F HA -0.219 4.308 4.527 0.000 0.000 0.298 146 F C 1.694 177.269 175.800 -0.374 0.000 1.112 146 F CA 1.830 59.651 58.000 -0.299 0.000 1.212 146 F CB -0.486 38.278 39.000 -0.392 0.000 0.975 146 F HN 0.077 nan 8.300 nan 0.000 0.476 147 F N 0.352 120.186 119.950 -0.193 0.000 2.206 147 F HA -0.028 4.499 4.527 0.000 0.000 0.298 147 F C 2.679 178.042 175.800 -0.727 0.000 1.090 147 F CA 1.530 59.380 58.000 -0.251 0.000 1.323 147 F CB -0.785 38.355 39.000 0.234 0.000 1.028 147 F HN -0.126 nan 8.300 nan 0.000 0.492 148 R N 0.295 120.144 120.500 -1.084 0.000 2.105 148 R HA -0.145 4.195 4.340 0.000 0.000 0.239 148 R C 1.895 177.747 176.300 -0.747 0.000 1.135 148 R CA 1.284 56.422 56.100 -1.604 0.000 0.967 148 R CB 0.032 29.642 30.300 -1.151 0.000 0.861 148 R HN 0.038 nan 8.270 nan 0.000 0.442 149 R N -0.109 120.083 120.500 -0.513 0.000 2.265 149 R HA 0.155 4.496 4.340 0.000 0.000 0.194 149 R C 0.608 176.727 176.300 -0.303 0.000 0.931 149 R CA 0.096 55.997 56.100 -0.332 0.000 1.032 149 R CB -0.177 29.964 30.300 -0.264 0.000 0.980 149 R HN 0.005 nan 8.270 nan 0.000 0.497 150 S N 1.246 116.701 115.700 -0.407 0.000 2.549 150 S HA 0.039 4.509 4.470 0.000 0.000 0.286 150 S C 0.943 175.468 174.600 -0.125 0.000 1.314 150 S CA 0.189 58.190 58.200 -0.331 0.000 1.062 150 S CB 0.582 63.539 63.200 -0.405 0.000 0.865 150 S HN 0.130 nan 8.310 nan 0.000 0.498 151 K N 3.380 123.727 120.400 -0.088 0.000 2.358 151 K HA 0.245 4.565 4.320 0.000 0.000 0.197 151 K C -0.077 176.505 176.600 -0.029 0.000 1.025 151 K CA 0.029 56.293 56.287 -0.038 0.000 1.104 151 K CB 0.205 32.682 32.500 -0.038 0.000 0.855 151 K HN 0.602 nan 8.250 nan 0.000 0.531 152 I N 1.435 121.985 120.570 -0.034 0.000 2.556 152 I HA -0.057 4.113 4.170 0.000 0.000 0.284 152 I C 1.625 177.679 176.117 -0.105 0.000 1.114 152 I CA -0.268 60.981 61.300 -0.084 0.000 1.418 152 I CB 1.298 39.226 38.000 -0.120 0.000 1.394 152 I HN 0.087 nan 8.210 nan 0.000 0.552 153 A N 6.431 129.182 122.820 -0.114 0.000 1.873 153 A HA -0.158 4.162 4.320 0.000 0.000 0.218 153 A C 2.186 179.737 177.584 -0.054 0.000 1.193 153 A CA 2.003 54.002 52.037 -0.063 0.000 0.629 153 A CB -0.744 18.218 19.000 -0.064 0.000 0.826 153 A HN 0.626 nan 8.150 nan 0.000 0.447 154 V N -0.897 118.905 119.914 -0.187 0.000 2.295 154 V HA -0.243 3.877 4.120 0.000 0.000 0.246 154 V C 2.406 178.571 176.094 0.118 0.000 1.049 154 V CA 2.214 64.442 62.300 -0.119 0.000 1.024 154 V CB -1.018 30.643 31.823 -0.271 0.000 0.648 154 V HN 0.559 nan 8.190 nan 0.000 0.447 155 F N 0.578 120.649 119.950 0.201 0.000 2.146 155 F HA -0.101 4.426 4.527 0.000 0.000 0.298 155 F C 2.302 178.327 175.800 0.375 0.000 1.096 155 F CA 1.295 59.500 58.000 0.342 0.000 1.275 155 F CB -1.246 37.799 39.000 0.075 0.000 1.008 155 F HN 0.257 nan 8.300 nan 0.000 0.480 156 D N 0.465 121.078 120.400 0.356 0.000 2.149 156 D HA -0.206 4.434 4.640 0.000 0.000 0.198 156 D C 2.174 178.682 176.300 0.347 0.000 0.990 156 D CA 1.311 55.500 54.000 0.316 0.000 0.839 156 D CB -0.149 40.752 40.800 0.169 0.000 0.948 156 D HN 0.233 nan 8.370 nan 0.000 0.460 157 K N -0.739 119.829 120.400 0.279 0.000 2.103 157 K HA -0.069 4.251 4.320 0.000 0.000 0.204 157 K C 2.236 179.032 176.600 0.326 0.000 1.052 157 K CA 0.792 57.224 56.287 0.243 0.000 0.945 157 K CB -0.038 32.561 32.500 0.165 0.000 0.722 157 K HN 0.167 nan 8.250 nan 0.000 0.443 158 M N -0.274 119.588 119.600 0.436 0.000 2.117 158 M HA -0.199 4.281 4.480 0.000 0.000 0.262 158 M C 2.043 178.619 176.300 0.460 0.000 1.065 158 M CA 1.605 57.221 55.300 0.526 0.000 1.114 158 M CB -0.487 32.448 32.600 0.559 0.000 1.361 158 M HN 0.397 nan 8.290 nan 0.000 0.408 159 W N 1.308 122.797 121.300 0.315 0.000 2.335 159 W HA -0.231 4.430 4.660 0.000 0.000 0.311 159 W C 1.752 178.362 176.519 0.152 0.000 1.213 159 W CA 1.913 59.402 57.345 0.239 0.000 1.274 159 W CB -0.385 29.239 29.460 0.273 0.000 1.148 159 W HN 0.166 nan 8.180 nan 0.000 0.498 160 T N 0.296 114.892 114.554 0.070 0.000 2.720 160 T HA -0.323 4.027 4.350 0.000 0.000 0.268 160 T C 1.312 175.924 174.700 -0.147 0.000 1.037 160 T CA 2.077 64.119 62.100 -0.096 0.000 1.144 160 T CB -0.911 67.997 68.868 0.067 0.000 0.864 160 T HN 0.419 nan 8.240 nan 0.000 0.444 161 Y N 1.497 121.720 120.300 -0.128 0.000 2.163 161 Y HA -0.030 4.520 4.550 0.000 0.000 0.288 161 Y C 2.245 177.952 175.900 -0.321 0.000 1.136 161 Y CA 1.230 59.218 58.100 -0.187 0.000 1.147 161 Y CB -0.478 37.894 38.460 -0.147 0.000 0.987 161 Y HN 0.103 nan 8.280 nan 0.000 0.509 162 M N 0.856 120.001 119.600 -0.759 0.000 2.159 162 M HA -0.159 4.321 4.480 0.000 0.000 0.263 162 M C 2.233 178.060 176.300 -0.789 0.000 1.063 162 M CA 2.070 56.783 55.300 -0.978 0.000 1.110 162 M CB -0.343 31.974 32.600 -0.473 0.000 1.374 162 M HN 0.367 nan 8.290 nan 0.000 0.411 163 R N -0.710 119.358 120.500 -0.720 0.000 2.235 163 R HA 0.044 4.384 4.340 0.000 0.000 0.213 163 R C 1.035 177.130 176.300 -0.342 0.000 1.059 163 R CA 1.348 57.115 56.100 -0.555 0.000 0.997 163 R CB -0.326 29.351 30.300 -1.039 0.000 0.884 163 R HN 0.144 nan 8.270 nan 0.000 0.462 164 S N 0.179 115.637 115.700 -0.404 0.000 2.559 164 S HA 0.335 4.805 4.470 0.000 0.000 0.226 164 S C 0.407 174.828 174.600 -0.297 0.000 1.000 164 S CA -0.163 57.873 58.200 -0.274 0.000 0.948 164 S CB 1.116 64.188 63.200 -0.213 0.000 0.870 164 S HN 0.476 nan 8.310 nan 0.000 0.497 165 A N 2.306 124.838 122.820 -0.481 0.000 2.462 165 A HA 0.471 4.791 4.320 0.000 0.000 0.243 165 A C 0.178 177.602 177.584 -0.267 0.000 1.076 165 A CA 0.196 51.952 52.037 -0.470 0.000 0.773 165 A CB 0.286 18.773 19.000 -0.855 0.000 1.010 165 A HN 0.178 nan 8.150 nan 0.000 0.493 166 E N 1.901 122.005 120.200 -0.160 0.000 2.256 166 E HA 0.466 4.816 4.350 0.000 0.000 0.268 166 E C -2.355 174.208 176.600 -0.063 0.000 0.877 166 E CA -1.330 55.010 56.400 -0.099 0.000 0.757 166 E CB 1.215 30.873 29.700 -0.070 0.000 1.183 166 E HN 0.624 nan 8.360 nan 0.000 0.418 167 P HA 0.090 nan 4.420 nan 0.000 0.274 167 P C -0.169 177.069 177.300 -0.102 0.000 1.260 167 P CA -0.523 62.538 63.100 -0.065 0.000 0.793 167 P CB 0.410 32.078 31.700 -0.052 0.000 1.048 168 S N -0.349 115.299 115.700 -0.087 0.000 2.552 168 S HA 0.040 4.510 4.470 0.000 0.000 0.289 168 S C 0.969 175.469 174.600 -0.167 0.000 1.304 168 S CA -0.270 57.863 58.200 -0.111 0.000 1.063 168 S CB -0.186 63.021 63.200 0.012 0.000 0.848 168 S HN 0.327 nan 8.310 nan 0.000 0.499 169 V N 3.163 122.857 119.914 -0.367 0.000 3.647 169 V HA 0.438 4.558 4.120 0.000 0.000 0.279 169 V C 0.046 176.031 176.094 -0.180 0.000 1.314 169 V CA -0.218 61.932 62.300 -0.250 0.000 1.125 169 V CB -1.196 30.432 31.823 -0.325 0.000 0.907 169 V HN 0.622 nan 8.190 nan 0.000 0.434 170 F N 1.790 121.801 119.950 0.102 0.000 2.379 170 F HA 0.712 5.239 4.527 0.000 0.000 0.332 170 F C 0.284 176.154 175.800 0.118 0.000 1.096 170 F CA -0.990 57.099 58.000 0.149 0.000 1.105 170 F CB 1.565 40.634 39.000 0.115 0.000 1.189 170 F HN 0.027 nan 8.300 nan 0.000 0.515 171 V N 0.659 120.790 119.914 0.361 0.000 2.960 171 V HA 0.586 4.706 4.120 0.000 0.000 0.315 171 V C 0.595 176.807 176.094 0.197 0.000 1.087 171 V CA -1.111 61.306 62.300 0.195 0.000 0.982 171 V CB 2.085 33.966 31.823 0.098 0.000 1.039 171 V HN 0.790 nan 8.190 nan 0.000 0.437 172 R N 0.865 121.440 120.500 0.125 0.000 2.119 172 R HA 0.153 4.493 4.340 0.000 0.000 0.222 172 R C 0.669 177.048 176.300 0.133 0.000 1.088 172 R CA 1.403 57.573 56.100 0.117 0.000 0.984 172 R CB 0.059 30.403 30.300 0.074 0.000 0.884 172 R HN 0.977 nan 8.270 nan 0.000 0.447 173 T N -4.456 110.171 114.554 0.122 0.000 2.896 173 T HA 0.217 4.567 4.350 0.000 0.000 0.297 173 T C 0.825 175.617 174.700 0.153 0.000 1.108 173 T CA -0.830 61.354 62.100 0.141 0.000 1.004 173 T CB 2.110 71.031 68.868 0.089 0.000 1.159 173 T HN -0.188 nan 8.240 nan 0.000 0.499 174 T N 1.423 116.108 114.554 0.219 0.000 2.699 174 T HA -0.097 4.253 4.350 0.000 0.000 0.268 174 T C 2.369 177.127 174.700 0.096 0.000 1.036 174 T CA 1.838 64.087 62.100 0.249 0.000 1.147 174 T CB -0.823 68.228 68.868 0.305 0.000 0.862 174 T HN 0.873 nan 8.240 nan 0.000 0.446 175 A N 1.511 124.382 122.820 0.085 0.000 1.972 175 A HA -0.144 4.176 4.320 0.000 0.000 0.219 175 A C 2.186 179.757 177.584 -0.020 0.000 1.169 175 A CA 1.569 53.633 52.037 0.045 0.000 0.635 175 A CB -0.483 18.550 19.000 0.054 0.000 0.810 175 A HN 0.610 nan 8.150 nan 0.000 0.446 176 E N -0.696 119.481 120.200 -0.039 0.000 2.152 176 E HA -0.064 4.286 4.350 0.000 0.000 0.192 176 E C 2.114 178.595 176.600 -0.199 0.000 0.983 176 E CA 0.595 56.944 56.400 -0.085 0.000 0.818 176 E CB -0.296 29.374 29.700 -0.050 0.000 0.758 176 E HN 0.613 nan 8.360 nan 0.000 0.467 177 G N 1.101 109.689 108.800 -0.353 0.000 2.404 177 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 177 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 177 G C 1.755 176.373 174.900 -0.470 0.000 1.174 177 G CA 0.595 45.213 45.100 -0.804 0.000 0.780 177 G HN 0.100 nan 8.290 nan 0.000 0.537 178 V N 1.696 121.460 119.914 -0.251 0.000 2.261 178 V HA -0.138 3.982 4.120 0.000 0.000 0.246 178 V C 3.359 179.445 176.094 -0.014 0.000 1.047 178 V CA 2.052 64.336 62.300 -0.027 0.000 1.015 178 V CB -0.999 30.857 31.823 0.053 0.000 0.642 178 V HN 0.470 nan 8.190 nan 0.000 0.446 179 A N 0.103 122.898 122.820 -0.042 0.000 1.892 179 A HA -0.322 3.998 4.320 0.000 0.000 0.218 179 A C 2.383 179.937 177.584 -0.050 0.000 1.188 179 A CA 2.448 54.465 52.037 -0.033 0.000 0.631 179 A CB -0.645 18.331 19.000 -0.040 0.000 0.822 179 A HN 0.511 nan 8.150 nan 0.000 0.447 180 R N -0.559 119.872 120.500 -0.115 0.000 2.091 180 R HA -0.116 4.224 4.340 0.000 0.000 0.238 180 R C 1.935 178.231 176.300 -0.007 0.000 1.136 180 R CA 1.859 57.849 56.100 -0.183 0.000 0.959 180 R CB -0.507 29.495 30.300 -0.496 0.000 0.856 180 R HN 0.295 nan 8.270 nan 0.000 0.437 181 V N 0.858 120.864 119.914 0.153 0.000 2.332 181 V HA -0.254 3.867 4.120 0.000 0.000 0.248 181 V C 2.384 178.554 176.094 0.127 0.000 1.055 181 V CA 2.102 64.551 62.300 0.248 0.000 1.038 181 V CB -0.505 31.460 31.823 0.237 0.000 0.651 181 V HN 0.385 nan 8.190 nan 0.000 0.450 182 R N -0.180 120.364 120.500 0.073 0.000 2.115 182 R HA -0.086 4.254 4.340 0.000 0.000 0.226 182 R C 2.004 178.325 176.300 0.035 0.000 1.100 182 R CA 0.954 57.083 56.100 0.049 0.000 0.980 182 R CB -0.121 30.199 30.300 0.033 0.000 0.875 182 R HN 0.319 nan 8.270 nan 0.000 0.445 183 K N -0.591 119.822 120.400 0.021 0.000 2.404 183 K HA 0.156 4.476 4.320 0.000 0.000 0.194 183 K C 0.892 177.501 176.600 0.015 0.000 1.023 183 K CA 0.390 56.682 56.287 0.008 0.000 1.094 183 K CB 0.807 33.299 32.500 -0.014 0.000 0.841 183 K HN -0.103 nan 8.250 nan 0.000 0.523 184 S N 0.720 116.444 115.700 0.040 0.000 2.557 184 S HA 0.110 4.580 4.470 0.000 0.000 0.223 184 S C -0.285 174.354 174.600 0.065 0.000 0.969 184 S CA -0.264 57.971 58.200 0.057 0.000 0.927 184 S CB -0.067 63.198 63.200 0.108 0.000 0.806 184 S HN 0.224 nan 8.310 nan 0.000 0.489 185 K N 0.554 120.985 120.400 0.052 0.000 3.069 185 K HA -0.223 4.097 4.320 0.000 0.000 0.267 185 K C 0.822 177.453 176.600 0.051 0.000 1.082 185 K CA 0.335 56.648 56.287 0.044 0.000 0.782 185 K CB -2.239 30.281 32.500 0.033 0.000 1.230 185 K HN 0.626 nan 8.250 nan 0.000 0.488 186 G N -0.083 108.757 108.800 0.066 0.000 2.176 186 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 186 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 186 G C 0.596 175.542 174.900 0.075 0.000 0.979 186 G CA 0.541 45.679 45.100 0.064 0.000 0.641 186 G HN 0.220 nan 8.290 nan 0.000 0.530 187 K N -0.797 119.662 120.400 0.099 0.000 2.374 187 K HA 0.278 4.598 4.320 0.000 0.000 0.196 187 K C -0.057 176.658 176.600 0.192 0.000 1.023 187 K CA -0.149 56.206 56.287 0.112 0.000 1.103 187 K CB 0.396 32.950 32.500 0.091 0.000 0.848 187 K HN 0.563 nan 8.250 nan 0.000 0.528 188 Y N 0.441 120.780 120.300 0.065 0.000 2.373 188 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 188 Y C -1.200 174.774 175.900 0.122 0.000 0.979 188 Y CA -1.269 56.888 58.100 0.095 0.000 1.080 188 Y CB 1.459 39.959 38.460 0.068 0.000 1.190 188 Y HN -0.017 nan 8.280 nan 0.000 0.446 189 A N 5.005 127.609 122.820 -0.359 0.000 2.337 189 A HA 0.644 4.964 4.320 0.000 0.000 0.331 189 A C -2.361 174.991 177.584 -0.387 0.000 1.137 189 A CA -0.561 51.339 52.037 -0.228 0.000 0.807 189 A CB 0.838 19.769 19.000 -0.115 0.000 1.250 189 A HN 0.713 nan 8.150 nan 0.000 0.468 190 Y N 1.403 121.579 120.300 -0.206 0.000 2.350 190 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 190 Y C -1.025 174.889 175.900 0.022 0.000 0.961 190 Y CA -1.167 56.894 58.100 -0.066 0.000 1.100 190 Y CB 1.429 39.978 38.460 0.149 0.000 1.179 190 Y HN 0.548 nan 8.280 nan 0.000 0.454 191 L N 7.964 128.947 121.223 -0.400 0.000 2.261 191 L HA 0.438 4.778 4.340 0.000 0.000 0.289 191 L C -1.092 175.449 176.870 -0.549 0.000 1.059 191 L CA -0.572 54.079 54.840 -0.316 0.000 0.816 191 L CB 0.311 42.322 42.059 -0.079 0.000 1.191 191 L HN 0.508 nan 8.230 nan 0.000 0.431 192 L N 0.616 121.633 121.223 -0.343 0.000 2.630 192 L HA 0.598 4.938 4.340 0.000 0.000 0.258 192 L C -0.506 176.314 176.870 -0.083 0.000 1.072 192 L CA -1.379 53.321 54.840 -0.233 0.000 0.885 192 L CB 0.931 42.894 42.059 -0.159 0.000 1.502 192 L HN 0.323 nan 8.230 nan 0.000 0.406 193 E N 0.133 120.321 120.200 -0.020 0.000 2.373 193 E HA 0.243 4.593 4.350 0.000 0.000 0.267 193 E C 0.724 177.361 176.600 0.062 0.000 1.032 193 E CA 0.487 56.885 56.400 -0.005 0.000 0.889 193 E CB 0.956 30.680 29.700 0.042 0.000 0.984 193 E HN 0.770 nan 8.360 nan 0.000 0.425 194 S N 1.472 117.176 115.700 0.007 0.000 2.400 194 S HA -0.238 4.232 4.470 0.000 0.000 0.232 194 S C 1.920 176.605 174.600 0.141 0.000 1.025 194 S CA 1.698 59.922 58.200 0.040 0.000 0.993 194 S CB -0.751 62.431 63.200 -0.030 0.000 0.808 194 S HN 0.713 nan 8.310 nan 0.000 0.478 195 T N 1.329 115.991 114.554 0.181 0.000 2.684 195 T HA -0.057 4.293 4.350 0.000 0.000 0.267 195 T C 1.882 176.964 174.700 0.637 0.000 1.036 195 T CA 1.610 63.934 62.100 0.373 0.000 1.148 195 T CB -0.682 68.468 68.868 0.470 0.000 0.863 195 T HN 0.433 nan 8.240 nan 0.000 0.436 196 M N 1.208 121.104 119.600 0.494 0.000 2.200 196 M HA 0.059 4.539 4.480 0.000 0.000 0.265 196 M C 2.554 179.075 176.300 0.368 0.000 1.066 196 M CA 1.076 56.641 55.300 0.443 0.000 1.127 196 M CB -0.594 32.231 32.600 0.375 0.000 1.379 196 M HN 0.167 nan 8.290 nan 0.000 0.420 197 N N 1.098 119.970 118.700 0.285 0.000 2.036 197 N HA -0.188 4.552 4.740 0.000 0.000 0.195 197 N C 1.421 177.067 175.510 0.226 0.000 1.037 197 N CA 1.780 54.962 53.050 0.220 0.000 0.855 197 N CB -0.081 38.495 38.487 0.148 0.000 1.033 197 N HN 0.417 nan 8.380 nan 0.000 0.423 198 E N -1.331 119.038 120.200 0.281 0.000 2.106 198 E HA -0.192 4.158 4.350 0.000 0.000 0.192 198 E C 1.707 178.511 176.600 0.340 0.000 0.984 198 E CA 0.765 57.338 56.400 0.289 0.000 0.806 198 E CB -0.235 29.646 29.700 0.301 0.000 0.750 198 E HN 0.468 nan 8.360 nan 0.000 0.458 199 Y N 1.139 121.610 120.300 0.285 0.000 2.145 199 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 199 Y C 1.868 177.770 175.900 0.003 0.000 1.145 199 Y CA 1.431 59.516 58.100 -0.027 0.000 1.148 199 Y CB -0.117 38.109 38.460 -0.391 0.000 0.981 199 Y HN -0.059 nan 8.280 nan 0.000 0.507 200 I N 0.262 120.832 120.570 0.000 0.000 2.394 200 I HA -0.232 3.938 4.170 0.000 0.000 0.251 200 I C 2.447 178.521 176.117 -0.073 0.000 1.136 200 I CA 1.594 62.849 61.300 -0.075 0.000 1.425 200 I CB -0.391 37.669 38.000 0.100 0.000 1.079 200 I HN 0.291 nan 8.210 nan 0.000 0.425 201 E N 0.545 120.747 120.200 0.002 0.000 2.204 201 E HA -0.220 4.130 4.350 0.000 0.000 0.195 201 E C 1.513 178.098 176.600 -0.024 0.000 0.990 201 E CA 0.867 57.275 56.400 0.013 0.000 0.821 201 E CB 0.253 29.986 29.700 0.055 0.000 0.750 201 E HN 0.415 nan 8.360 nan 0.000 0.477 202 Q N 0.232 119.989 119.800 -0.071 0.000 2.247 202 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 202 Q C -0.261 175.661 176.000 -0.129 0.000 0.872 202 Q CA 0.163 55.922 55.803 -0.073 0.000 0.951 202 Q CB 0.712 29.431 28.738 -0.031 0.000 1.099 202 Q HN 0.073 nan 8.270 nan 0.000 0.501 203 R N 1.485 121.877 120.500 -0.180 0.000 2.532 203 R HA 0.346 4.686 4.340 0.000 0.000 0.295 203 R C 0.326 176.577 176.300 -0.082 0.000 0.968 203 R CA -0.503 55.494 56.100 -0.172 0.000 0.916 203 R CB 1.330 31.462 30.300 -0.280 0.000 1.124 203 R HN 0.032 nan 8.270 nan 0.000 0.463 204 K N 2.295 122.665 120.400 -0.050 0.000 2.319 204 K HA 0.174 4.494 4.320 0.000 0.000 0.265 204 K C -1.708 174.883 176.600 -0.016 0.000 1.000 204 K CA -1.350 54.924 56.287 -0.023 0.000 0.943 204 K CB 0.336 32.830 32.500 -0.009 0.000 0.950 204 K HN 0.279 nan 8.250 nan 0.000 0.485 205 P HA 0.122 nan 4.420 nan 0.000 0.253 205 P C -0.630 176.670 177.300 0.001 0.000 1.508 205 P CA -0.264 62.836 63.100 0.001 0.000 0.883 205 P CB -0.696 31.008 31.700 0.007 0.000 1.519 206 c N 0.919 119.515 118.600 -0.006 0.000 4.028 206 c HA -0.121 4.449 4.570 0.000 0.000 0.300 206 c C 1.085 175.180 174.090 0.008 0.000 1.399 206 c CA 0.956 57.284 56.329 -0.003 0.000 2.051 206 c CB -3.073 39.435 42.510 -0.004 0.000 1.318 206 c HN 0.528 nan 8.230 nan 0.000 0.696 207 D N -0.606 119.803 120.400 0.015 0.000 2.469 207 D HA 0.166 4.806 4.640 0.000 0.000 0.215 207 D C 0.526 176.845 176.300 0.033 0.000 1.154 207 D CA 0.754 54.767 54.000 0.022 0.000 0.832 207 D CB 0.059 40.873 40.800 0.023 0.000 1.008 207 D HN 0.697 nan 8.370 nan 0.000 0.506 208 T N -2.650 111.925 114.554 0.036 0.000 2.942 208 T HA 0.711 5.061 4.350 0.000 0.000 0.289 208 T C -0.323 174.405 174.700 0.046 0.000 1.044 208 T CA -0.949 61.182 62.100 0.051 0.000 1.023 208 T CB 2.547 71.458 68.868 0.070 0.000 1.123 208 T HN 0.094 nan 8.240 nan 0.000 0.512 209 M N 1.250 120.881 119.600 0.052 0.000 2.413 209 M HA 0.452 4.932 4.480 0.000 0.000 0.287 209 M C -1.604 174.725 176.300 0.048 0.000 1.186 209 M CA -0.732 54.594 55.300 0.044 0.000 0.927 209 M CB 2.346 34.965 32.600 0.032 0.000 1.715 209 M HN 0.846 nan 8.290 nan 0.000 0.478 210 K N 3.834 124.261 120.400 0.046 0.000 2.258 210 K HA 0.591 4.911 4.320 0.000 0.000 0.284 210 K C -1.311 175.303 176.600 0.023 0.000 1.051 210 K CA -0.503 55.807 56.287 0.039 0.000 0.923 210 K CB 0.809 33.335 32.500 0.045 0.000 1.046 210 K HN 0.558 nan 8.250 nan 0.000 0.474 211 V N 0.631 120.553 119.914 0.014 0.000 2.735 211 V HA 0.882 5.002 4.120 0.000 0.000 0.310 211 V C 0.100 176.195 176.094 0.003 0.000 1.061 211 V CA 0.067 62.370 62.300 0.006 0.000 0.913 211 V CB 0.777 32.601 31.823 0.001 0.000 1.005 211 V HN 1.086 nan 8.190 nan 0.000 0.428 212 G N 2.118 110.919 108.800 0.003 0.000 2.796 212 G HA2 0.364 4.324 3.960 0.000 0.000 0.571 212 G HA3 0.364 4.324 3.960 0.000 0.000 0.571 212 G C 0.147 175.048 174.900 0.002 0.000 1.370 212 G CA -0.048 45.056 45.100 0.006 0.000 0.856 212 G HN 2.069 nan 8.290 nan 0.000 0.538 213 G N -0.584 108.219 108.800 0.005 0.000 2.522 213 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 213 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 213 G C 0.075 174.962 174.900 -0.021 0.000 1.210 213 G CA -0.228 44.867 45.100 -0.008 0.000 0.960 213 G HN 0.863 nan 8.290 nan 0.000 0.497 214 N N -0.271 118.400 118.700 -0.048 0.000 2.492 214 N HA 0.063 4.803 4.740 0.000 0.000 0.260 214 N C 1.462 176.914 175.510 -0.096 0.000 1.215 214 N CA -0.263 52.731 53.050 -0.094 0.000 0.923 214 N CB 1.389 39.803 38.487 -0.122 0.000 1.092 214 N HN 0.324 nan 8.380 nan 0.000 0.448 215 L N -0.199 120.913 121.223 -0.185 0.000 2.341 215 L HA 0.038 4.378 4.340 0.000 0.000 0.214 215 L C 0.419 177.139 176.870 -0.251 0.000 1.115 215 L CA 0.655 55.373 54.840 -0.204 0.000 0.820 215 L CB -0.420 41.313 42.059 -0.543 0.000 0.944 215 L HN 0.610 nan 8.230 nan 0.000 0.452 216 D N -2.258 117.938 120.400 -0.341 0.000 2.825 216 D HA 0.282 4.922 4.640 0.000 0.000 0.327 216 D C -0.911 175.252 176.300 -0.229 0.000 1.277 216 D CA -0.589 53.250 54.000 -0.269 0.000 0.950 216 D CB 1.804 42.360 40.800 -0.408 0.000 1.438 216 D HN -0.251 nan 8.370 nan 0.000 0.526 217 S N -1.038 114.548 115.700 -0.191 0.000 2.736 217 S HA 0.622 5.092 4.470 0.000 0.000 0.285 217 S C -1.118 173.367 174.600 -0.192 0.000 1.163 217 S CA -0.695 57.397 58.200 -0.180 0.000 1.025 217 S CB 0.158 63.281 63.200 -0.129 0.000 1.030 217 S HN 0.671 nan 8.310 nan 0.000 0.486 218 K N 2.263 122.518 120.400 -0.242 0.000 2.315 218 K HA 0.822 5.142 4.320 0.000 0.000 0.264 218 K C -0.404 175.993 176.600 -0.338 0.000 0.928 218 K CA -1.242 54.890 56.287 -0.259 0.000 0.768 218 K CB 0.596 32.942 32.500 -0.257 0.000 1.477 218 K HN 0.616 nan 8.250 nan 0.000 0.363 219 G N -0.123 108.454 108.800 -0.373 0.000 2.690 219 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 219 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 219 G C -1.928 172.693 174.900 -0.464 0.000 1.399 219 G CA -0.614 44.207 45.100 -0.465 0.000 0.890 219 G HN 0.279 nan 8.290 nan 0.000 0.485 220 Y N -0.096 119.895 120.300 -0.514 0.000 2.299 220 Y HA 0.656 5.206 4.550 0.000 0.000 0.326 220 Y C 0.978 176.476 175.900 -0.670 0.000 1.164 220 Y CA -0.739 56.992 58.100 -0.616 0.000 1.234 220 Y CB 1.874 39.821 38.460 -0.855 0.000 1.219 220 Y HN 0.690 nan 8.280 nan 0.000 0.497 221 G N 2.042 110.829 108.800 -0.022 0.000 2.574 221 G HA2 0.619 4.579 3.960 0.000 0.000 0.299 221 G HA3 0.619 4.579 3.960 0.000 0.000 0.299 221 G C -1.325 173.950 174.900 0.625 0.000 1.298 221 G CA -0.979 44.297 45.100 0.293 0.000 0.952 221 G HN 0.560 nan 8.290 nan 0.000 0.477 222 I N 1.399 122.298 120.570 0.548 0.000 2.416 222 I HA 0.399 4.569 4.170 0.000 0.000 0.288 222 I C 0.754 176.961 176.117 0.150 0.000 1.051 222 I CA -0.237 61.256 61.300 0.322 0.000 1.375 222 I CB 1.403 39.516 38.000 0.189 0.000 1.407 222 I HN 0.495 nan 8.210 nan 0.000 0.516 223 A N 5.235 128.042 122.820 -0.021 0.000 2.317 223 A HA 0.801 5.121 4.320 0.000 0.000 0.327 223 A C -0.058 177.381 177.584 -0.243 0.000 1.178 223 A CA -0.405 51.431 52.037 -0.334 0.000 0.817 223 A CB 1.058 19.705 19.000 -0.589 0.000 1.189 223 A HN 0.731 nan 8.150 nan 0.000 0.489 224 T N -0.058 114.334 114.554 -0.270 0.000 2.906 224 T HA 0.766 5.116 4.350 0.000 0.000 0.295 224 T C -3.162 171.400 174.700 -0.229 0.000 1.075 224 T CA -2.191 59.787 62.100 -0.203 0.000 1.005 224 T CB 1.508 70.291 68.868 -0.142 0.000 1.136 224 T HN 0.313 nan 8.240 nan 0.000 0.498 225 P HA 0.209 nan 4.420 nan 0.000 0.269 225 P C -0.392 176.807 177.300 -0.169 0.000 1.215 225 P CA -0.519 62.466 63.100 -0.192 0.000 0.780 225 P CB 0.362 31.971 31.700 -0.152 0.000 0.898 226 K N 1.787 122.083 120.400 -0.173 0.000 2.472 226 K HA 0.211 4.531 4.320 0.000 0.000 0.280 226 K C 1.088 177.630 176.600 -0.097 0.000 1.028 226 K CA 1.091 57.297 56.287 -0.135 0.000 1.045 226 K CB -0.840 31.582 32.500 -0.130 0.000 0.902 226 K HN 0.778 nan 8.250 nan 0.000 0.478 227 G N 2.363 111.117 108.800 -0.078 0.000 2.160 227 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 227 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 227 G C 0.034 174.899 174.900 -0.058 0.000 1.008 227 G CA 0.480 45.546 45.100 -0.057 0.000 0.724 227 G HN 0.688 nan 8.290 nan 0.000 0.514 228 S N 0.041 115.698 115.700 -0.072 0.000 2.549 228 S HA 0.479 4.949 4.470 0.000 0.000 0.283 228 S C 2.001 176.572 174.600 -0.050 0.000 1.320 228 S CA 0.817 58.975 58.200 -0.070 0.000 1.058 228 S CB 0.802 63.947 63.200 -0.092 0.000 0.882 228 S HN 1.438 nan 8.310 nan 0.000 0.498 229 S N 4.899 120.574 115.700 -0.042 0.000 2.442 229 S HA -0.115 4.356 4.470 0.000 0.000 0.236 229 S C 1.617 176.207 174.600 -0.016 0.000 1.007 229 S CA 0.571 58.756 58.200 -0.024 0.000 0.965 229 S CB -0.425 62.763 63.200 -0.020 0.000 0.773 229 S HN 0.647 nan 8.310 nan 0.000 0.504 230 L N 2.681 123.883 121.223 -0.035 0.000 2.217 230 L HA 0.258 4.598 4.340 0.000 0.000 0.211 230 L C 2.356 179.227 176.870 0.002 0.000 1.107 230 L CA 1.161 55.987 54.840 -0.023 0.000 0.783 230 L CB -1.578 40.425 42.059 -0.093 0.000 0.919 230 L HN 0.378 nan 8.230 nan 0.000 0.442 231 G N -0.314 108.476 108.800 -0.017 0.000 2.529 231 G HA2 -0.441 3.519 3.960 0.000 0.000 0.219 231 G HA3 -0.441 3.519 3.960 0.000 0.000 0.219 231 G C 1.516 176.427 174.900 0.018 0.000 1.177 231 G CA 1.106 46.201 45.100 -0.008 0.000 0.773 231 G HN 0.504 nan 8.290 nan 0.000 0.573 232 N N 1.078 119.789 118.700 0.018 0.000 2.058 232 N HA 0.000 4.740 4.740 0.000 0.000 0.191 232 N C 2.433 177.965 175.510 0.037 0.000 1.037 232 N CA 2.001 55.066 53.050 0.025 0.000 0.848 232 N CB -0.517 37.982 38.487 0.019 0.000 1.021 232 N HN 0.264 nan 8.380 nan 0.000 0.422 233 A N -0.005 122.844 122.820 0.048 0.000 1.908 233 A HA -0.097 4.223 4.320 0.000 0.000 0.218 233 A C 2.442 180.068 177.584 0.069 0.000 1.181 233 A CA 1.716 53.791 52.037 0.064 0.000 0.627 233 A CB -0.985 18.069 19.000 0.090 0.000 0.818 233 A HN 0.216 nan 8.150 nan 0.000 0.445 234 V N 0.543 120.505 119.914 0.081 0.000 2.407 234 V HA -0.245 3.875 4.120 0.000 0.000 0.248 234 V C 2.399 178.528 176.094 0.058 0.000 1.055 234 V CA 2.315 64.664 62.300 0.082 0.000 1.049 234 V CB -1.013 30.862 31.823 0.088 0.000 0.662 234 V HN 0.765 nan 8.190 nan 0.000 0.455 235 N N 0.098 118.831 118.700 0.054 0.000 2.142 235 N HA -0.102 4.638 4.740 0.000 0.000 0.186 235 N C 1.674 177.204 175.510 0.034 0.000 1.023 235 N CA 1.352 54.434 53.050 0.053 0.000 0.852 235 N CB -0.211 38.306 38.487 0.049 0.000 0.998 235 N HN 0.428 nan 8.380 nan 0.000 0.424 236 L N -0.327 120.910 121.223 0.025 0.000 2.093 236 L HA -0.058 4.282 4.340 0.000 0.000 0.208 236 L C 2.415 179.273 176.870 -0.021 0.000 1.085 236 L CA 1.066 55.911 54.840 0.009 0.000 0.755 236 L CB -0.658 41.411 42.059 0.016 0.000 0.904 236 L HN 0.234 nan 8.230 nan 0.000 0.435 237 A N 0.000 122.806 122.820 -0.024 0.000 1.877 237 A HA -0.147 4.173 4.320 0.000 0.000 0.216 237 A C 2.352 179.870 177.584 -0.109 0.000 1.186 237 A CA 1.757 53.734 52.037 -0.100 0.000 0.620 237 A CB -0.855 18.114 19.000 -0.053 0.000 0.822 237 A HN 0.164 nan 8.150 nan 0.000 0.443 238 V N 0.344 120.244 119.914 -0.024 0.000 2.332 238 V HA -0.286 3.834 4.120 0.000 0.000 0.248 238 V C 2.589 178.690 176.094 0.012 0.000 1.055 238 V CA 2.049 64.361 62.300 0.020 0.000 1.038 238 V CB -0.823 31.064 31.823 0.107 0.000 0.651 238 V HN 0.564 nan 8.190 nan 0.000 0.450 239 L N -0.209 121.017 121.223 0.005 0.000 2.046 239 L HA -0.221 4.119 4.340 0.000 0.000 0.208 239 L C 2.596 179.449 176.870 -0.028 0.000 1.077 239 L CA 2.120 56.961 54.840 0.000 0.000 0.747 239 L CB -0.696 41.365 42.059 0.004 0.000 0.896 239 L HN 0.338 nan 8.230 nan 0.000 0.432 240 K N 0.835 121.194 120.400 -0.069 0.000 2.026 240 K HA -0.182 4.138 4.320 0.000 0.000 0.208 240 K C 2.166 178.699 176.600 -0.111 0.000 1.048 240 K CA 1.325 57.552 56.287 -0.099 0.000 0.929 240 K CB -0.102 32.300 32.500 -0.163 0.000 0.713 240 K HN 0.214 nan 8.250 nan 0.000 0.439 241 L N 0.682 121.815 121.223 -0.149 0.000 2.046 241 L HA -0.183 4.157 4.340 0.000 0.000 0.208 241 L C 2.760 179.617 176.870 -0.021 0.000 1.077 241 L CA 1.414 56.193 54.840 -0.101 0.000 0.747 241 L CB -0.599 41.398 42.059 -0.103 0.000 0.896 241 L HN 0.341 nan 8.230 nan 0.000 0.432 242 S N 0.027 115.729 115.700 0.003 0.000 2.356 242 S HA -0.226 4.244 4.470 0.000 0.000 0.223 242 S C 1.828 176.437 174.600 0.016 0.000 1.032 242 S CA 1.619 59.838 58.200 0.031 0.000 1.005 242 S CB -0.153 63.072 63.200 0.042 0.000 0.867 242 S HN 0.459 nan 8.310 nan 0.000 0.449 243 E N 0.297 120.498 120.200 0.002 0.000 2.204 243 E HA -0.103 4.247 4.350 0.000 0.000 0.194 243 E C 2.140 178.743 176.600 0.004 0.000 0.989 243 E CA 0.898 57.300 56.400 0.002 0.000 0.824 243 E CB -0.114 29.585 29.700 -0.003 0.000 0.756 243 E HN 0.675 nan 8.360 nan 0.000 0.477 244 Q N -0.660 119.140 119.800 0.000 0.000 2.444 244 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 244 Q C 0.995 177.006 176.000 0.017 0.000 0.948 244 Q CA 0.425 56.233 55.803 0.008 0.000 0.946 244 Q CB 0.696 29.438 28.738 0.007 0.000 1.027 244 Q HN 0.408 nan 8.270 nan 0.000 0.513 245 G N 1.027 109.840 108.800 0.021 0.000 2.159 245 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 245 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 245 G C 0.561 175.485 174.900 0.040 0.000 0.977 245 G CA 0.464 45.582 45.100 0.030 0.000 0.652 245 G HN 0.392 nan 8.290 nan 0.000 0.531 246 L N 0.466 121.709 121.223 0.033 0.000 2.109 246 L HA 0.280 4.620 4.340 0.000 0.000 0.207 246 L C 2.754 179.656 176.870 0.053 0.000 1.086 246 L CA 2.181 57.042 54.840 0.035 0.000 0.760 246 L CB -0.293 41.776 42.059 0.016 0.000 0.910 246 L HN 0.374 nan 8.230 nan 0.000 0.437 247 L N -0.628 120.639 121.223 0.074 0.000 2.079 247 L HA -0.222 4.118 4.340 0.000 0.000 0.210 247 L C 2.194 179.174 176.870 0.182 0.000 1.081 247 L CA 1.318 56.247 54.840 0.148 0.000 0.752 247 L CB -1.011 41.163 42.059 0.191 0.000 0.896 247 L HN 0.315 nan 8.230 nan 0.000 0.433 248 D N 0.292 120.763 120.400 0.118 0.000 2.117 248 D HA -0.161 4.479 4.640 0.000 0.000 0.197 248 D C 2.197 178.570 176.300 0.122 0.000 0.987 248 D CA 1.168 55.229 54.000 0.102 0.000 0.829 248 D CB -0.008 40.829 40.800 0.061 0.000 0.961 248 D HN 0.223 nan 8.370 nan 0.000 0.460 249 K N 0.241 120.703 120.400 0.104 0.000 2.057 249 K HA -0.038 4.282 4.320 0.000 0.000 0.207 249 K C 2.274 178.961 176.600 0.146 0.000 1.049 249 K CA 0.583 56.931 56.287 0.101 0.000 0.931 249 K CB -0.100 32.439 32.500 0.065 0.000 0.714 249 K HN 0.092 nan 8.250 nan 0.000 0.440 250 L N 0.505 121.831 121.223 0.171 0.000 2.083 250 L HA -0.202 4.138 4.340 0.000 0.000 0.209 250 L C 2.399 179.617 176.870 0.581 0.000 1.083 250 L CA 1.117 56.115 54.840 0.262 0.000 0.752 250 L CB -0.316 41.714 42.059 -0.048 0.000 0.899 250 L HN 0.117 nan 8.230 nan 0.000 0.433 251 K N 0.459 121.179 120.400 0.532 0.000 2.057 251 K HA -0.121 4.199 4.320 0.000 0.000 0.206 251 K C 1.855 178.704 176.600 0.415 0.000 1.050 251 K CA 1.222 57.773 56.287 0.439 0.000 0.935 251 K CB -0.039 32.503 32.500 0.070 0.000 0.715 251 K HN 0.173 nan 8.250 nan 0.000 0.439 252 N N 0.825 119.694 118.700 0.281 0.000 2.244 252 N HA -0.163 4.577 4.740 0.000 0.000 0.183 252 N C 1.473 177.171 175.510 0.313 0.000 1.016 252 N CA 1.044 54.248 53.050 0.256 0.000 0.866 252 N CB -0.102 38.489 38.487 0.173 0.000 0.980 252 N HN 0.341 nan 8.380 nan 0.000 0.430 253 K N -0.196 120.334 120.400 0.216 0.000 2.031 253 K HA -0.095 4.225 4.320 0.000 0.000 0.205 253 K C 1.283 177.830 176.600 -0.088 0.000 1.049 253 K CA 0.933 57.196 56.287 -0.041 0.000 0.939 253 K CB -0.110 32.214 32.500 -0.293 0.000 0.717 253 K HN 0.155 nan 8.250 nan 0.000 0.438 254 W N -0.888 120.649 121.300 0.395 0.000 3.197 254 W HA 0.107 4.767 4.660 0.000 0.000 0.274 254 W C 0.923 177.576 176.519 0.223 0.000 1.297 254 W CA -0.663 56.841 57.345 0.265 0.000 1.662 254 W CB 0.347 29.930 29.460 0.205 0.000 1.106 254 W HN 0.139 nan 8.180 nan 0.000 0.663 255 W N -0.384 121.128 121.300 0.352 0.000 2.771 255 W HA 0.139 4.799 4.660 0.000 0.000 0.412 255 W C 0.401 177.064 176.519 0.239 0.000 0.965 255 W CA -1.157 56.381 57.345 0.323 0.000 2.045 255 W CB -0.695 28.903 29.460 0.229 0.000 1.176 255 W HN -0.297 nan 8.180 nan 0.000 0.634 261 c N 0.000 118.595 118.600 -0.009 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 261 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568