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 2al5_1_B 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 AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEcG 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 0.000 175.525 175.510 0.024 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.517 38.487 0.051 0.000 1.341 4 K N 0.339 120.749 120.400 0.018 0.000 2.340 4 K HA 0.598 4.918 4.320 0.000 0.000 0.244 4 K C -0.661 175.952 176.600 0.023 0.000 0.973 4 K CA -0.592 55.703 56.287 0.013 0.000 0.828 4 K CB 1.600 34.097 32.500 -0.005 0.000 1.226 4 K HN 0.540 nan 8.250 nan 0.000 0.437 5 T N 1.234 115.804 114.554 0.028 0.000 2.853 5 T HA 0.096 4.446 4.350 0.000 0.000 0.298 5 T C 0.267 174.979 174.700 0.021 0.000 0.978 5 T CA -0.266 61.863 62.100 0.049 0.000 1.152 5 T CB 0.265 69.154 68.868 0.035 0.000 0.914 5 T HN 0.113 nan 8.240 nan 0.000 0.539 6 V N 5.192 125.121 119.914 0.026 0.000 2.488 6 V HA 0.115 4.236 4.120 0.000 0.000 0.277 6 V C 0.491 176.587 176.094 0.005 0.000 1.046 6 V CA -0.536 61.712 62.300 -0.087 0.000 0.986 6 V CB 1.089 32.679 31.823 -0.388 0.000 0.989 6 V HN 0.654 nan 8.190 nan 0.000 0.475 7 V N 6.753 126.649 119.914 -0.031 0.000 2.389 7 V HA 0.198 4.318 4.120 0.000 0.000 0.264 7 V C 0.171 176.256 176.094 -0.014 0.000 1.049 7 V CA -0.225 62.075 62.300 -0.001 0.000 0.932 7 V CB 1.297 33.111 31.823 -0.016 0.000 1.011 7 V HN 0.618 nan 8.190 nan 0.000 0.475 8 V N 4.526 124.460 119.914 0.033 0.000 2.394 8 V HA 0.371 4.491 4.120 0.000 0.000 0.282 8 V C 0.457 176.535 176.094 -0.027 0.000 1.031 8 V CA -0.192 62.112 62.300 0.006 0.000 0.881 8 V CB 1.725 33.588 31.823 0.066 0.000 0.982 8 V HN 0.896 nan 8.190 nan 0.000 0.451 9 T N 3.649 118.169 114.554 -0.057 0.000 2.867 9 T HA 0.648 4.998 4.350 0.000 0.000 0.282 9 T C -0.282 174.357 174.700 -0.102 0.000 1.000 9 T CA 0.019 62.073 62.100 -0.078 0.000 1.042 9 T CB 1.438 70.263 68.868 -0.072 0.000 0.973 9 T HN 0.940 nan 8.240 nan 0.000 0.465 10 T N 3.259 117.728 114.554 -0.142 0.000 2.671 10 T HA 0.679 5.029 4.350 0.000 0.000 0.300 10 T C -1.765 172.805 174.700 -0.217 0.000 1.238 10 T CA -0.649 61.348 62.100 -0.172 0.000 1.020 10 T CB 1.155 69.919 68.868 -0.173 0.000 1.503 10 T HN 0.684 nan 8.240 nan 0.000 0.497 11 I N 1.295 121.720 120.570 -0.243 0.000 2.769 11 I HA 0.544 4.714 4.170 0.000 0.000 0.298 11 I C -1.140 174.861 176.117 -0.192 0.000 1.128 11 I CA -1.333 59.808 61.300 -0.266 0.000 1.031 11 I CB 1.781 39.505 38.000 -0.460 0.000 1.235 11 I HN 0.585 nan 8.210 nan 0.000 0.423 12 L N 5.865 127.002 121.223 -0.144 0.000 2.433 12 L HA 0.302 4.642 4.340 0.000 0.000 0.284 12 L C -0.648 176.201 176.870 -0.035 0.000 1.120 12 L CA 0.352 55.144 54.840 -0.080 0.000 0.879 12 L CB -0.122 41.907 42.059 -0.050 0.000 1.232 12 L HN 0.478 nan 8.230 nan 0.000 0.454 13 E N 2.119 122.317 120.200 -0.002 0.000 2.287 13 E HA 0.289 4.639 4.350 0.000 0.000 0.274 13 E C -1.161 175.489 176.600 0.083 0.000 0.896 13 E CA -0.372 56.081 56.400 0.087 0.000 0.788 13 E CB 1.554 31.332 29.700 0.130 0.000 1.244 13 E HN 0.344 nan 8.360 nan 0.000 0.408 14 S N 5.646 121.326 115.700 -0.033 0.000 2.565 14 S HA 0.305 4.775 4.470 0.000 0.000 0.276 14 S C -1.920 172.201 174.600 -0.797 0.000 1.326 14 S CA -0.857 57.139 58.200 -0.340 0.000 1.045 14 S CB 1.026 64.100 63.200 -0.211 0.000 0.918 14 S HN 0.513 nan 8.310 nan 0.000 0.505 15 P HA 0.216 nan 4.420 nan 0.000 0.262 15 P C -0.161 176.618 177.300 -0.869 0.000 1.651 15 P CA -0.126 62.312 63.100 -1.104 0.000 1.119 15 P CB -0.044 30.880 31.700 -1.294 0.000 1.552 16 Y N 0.056 120.106 120.300 -0.417 0.000 2.153 16 Y HA 0.004 4.554 4.550 0.000 0.000 0.289 16 Y C 1.429 177.158 175.900 -0.286 0.000 1.127 16 Y CA 1.025 58.984 58.100 -0.235 0.000 1.131 16 Y CB -0.329 38.064 38.460 -0.111 0.000 0.995 16 Y HN -0.241 nan 8.280 nan 0.000 0.505 17 V N 1.268 121.132 119.914 -0.082 0.000 2.612 17 V HA 0.376 4.496 4.120 0.000 0.000 0.301 17 V C -0.658 175.378 176.094 -0.097 0.000 1.059 17 V CA -0.913 61.311 62.300 -0.127 0.000 0.886 17 V CB 1.713 33.453 31.823 -0.138 0.000 1.007 17 V HN 0.114 nan 8.190 nan 0.000 0.426 18 M N 4.599 124.160 119.600 -0.065 0.000 2.550 18 M HA 0.650 5.130 4.480 0.000 0.000 0.292 18 M C -1.020 175.324 176.300 0.073 0.000 1.221 18 M CA -0.785 54.508 55.300 -0.011 0.000 0.873 18 M CB 2.475 35.051 32.600 -0.040 0.000 1.727 18 M HN 0.325 nan 8.290 nan 0.000 0.459 19 M N 1.910 121.529 119.600 0.032 0.000 2.200 19 M HA 0.321 4.801 4.480 0.000 0.000 0.355 19 M C -0.206 176.107 176.300 0.023 0.000 1.283 19 M CA 0.086 55.356 55.300 -0.049 0.000 1.124 19 M CB 0.082 32.483 32.600 -0.331 0.000 1.625 19 M HN 0.545 nan 8.290 nan 0.000 0.463 20 K N 1.996 122.430 120.400 0.056 0.000 2.380 20 K HA 0.092 4.412 4.320 0.000 0.000 0.267 20 K C 1.449 178.151 176.600 0.169 0.000 0.990 20 K CA 0.309 56.659 56.287 0.105 0.000 0.946 20 K CB 0.405 32.953 32.500 0.081 0.000 0.937 20 K HN 0.708 nan 8.250 nan 0.000 0.491 21 K N 2.148 122.624 120.400 0.127 0.000 2.089 21 K HA -0.181 4.139 4.320 0.000 0.000 0.210 21 K C 1.059 177.711 176.600 0.087 0.000 1.048 21 K CA 2.268 58.624 56.287 0.116 0.000 0.926 21 K CB -0.896 31.647 32.500 0.072 0.000 0.714 21 K HN 0.869 nan 8.250 nan 0.000 0.448 22 N N 0.410 119.134 118.700 0.041 0.000 2.453 22 N HA -0.052 4.688 4.740 0.000 0.000 0.270 22 N C 0.971 176.424 175.510 -0.095 0.000 1.195 22 N CA 0.256 53.273 53.050 -0.054 0.000 0.902 22 N CB -0.542 37.924 38.487 -0.035 0.000 1.186 22 N HN 0.726 nan 8.380 nan 0.000 0.510 23 H N -0.456 118.585 119.070 -0.047 0.000 2.460 23 H HA -0.127 4.429 4.556 0.000 0.000 0.297 23 H C 0.993 176.273 175.328 -0.081 0.000 1.103 23 H CA 1.357 57.350 56.048 -0.091 0.000 1.292 23 H CB -0.038 29.650 29.762 -0.123 0.000 1.376 23 H HN 0.302 nan 8.280 nan 0.000 0.531 24 E N 1.333 121.190 120.200 -0.572 0.000 2.209 24 E HA -0.110 4.240 4.350 0.000 0.000 0.196 24 E C 2.017 178.526 176.600 -0.151 0.000 0.993 24 E CA 1.189 57.392 56.400 -0.327 0.000 0.819 24 E CB -0.227 29.266 29.700 -0.344 0.000 0.745 24 E HN 0.610 nan 8.360 nan 0.000 0.477 25 M N -0.276 119.247 119.600 -0.128 0.000 2.495 25 M HA 0.177 4.657 4.480 0.000 0.000 0.237 25 M C -0.065 176.202 176.300 -0.055 0.000 1.131 25 M CA 0.083 55.337 55.300 -0.076 0.000 1.032 25 M CB 0.408 32.970 32.600 -0.063 0.000 1.513 25 M HN -0.048 nan 8.290 nan 0.000 0.488 26 L N 0.369 121.557 121.223 -0.058 0.000 2.304 26 L HA 0.523 4.863 4.340 0.000 0.000 0.268 26 L C -0.032 176.805 176.870 -0.055 0.000 1.010 26 L CA -0.867 53.943 54.840 -0.049 0.000 0.813 26 L CB 1.544 43.573 42.059 -0.049 0.000 1.315 26 L HN 0.118 nan 8.230 nan 0.000 0.445 27 E N -0.622 119.546 120.200 -0.054 0.000 2.408 27 E HA 0.639 4.990 4.350 0.000 0.000 0.275 27 E C -0.082 176.488 176.600 -0.050 0.000 0.935 27 E CA -0.551 55.819 56.400 -0.049 0.000 0.775 27 E CB 2.026 31.708 29.700 -0.031 0.000 1.277 27 E HN 0.718 nan 8.360 nan 0.000 0.455 28 G N 2.433 111.213 108.800 -0.033 0.000 2.566 28 G HA2 -0.389 3.571 3.960 0.000 0.000 0.280 28 G HA3 -0.389 3.571 3.960 0.000 0.000 0.280 28 G C 0.456 175.368 174.900 0.019 0.000 1.225 28 G CA 0.484 45.582 45.100 -0.003 0.000 0.966 28 G HN 0.642 nan 8.290 nan 0.000 0.560 29 N N 1.318 120.044 118.700 0.043 0.000 2.289 29 N HA -0.049 4.691 4.740 0.000 0.000 0.184 29 N C 1.907 177.472 175.510 0.091 0.000 1.016 29 N CA 1.468 54.597 53.050 0.132 0.000 0.872 29 N CB -0.244 38.260 38.487 0.028 0.000 0.973 29 N HN 0.595 nan 8.380 nan 0.000 0.433 30 E N 0.787 120.986 120.200 -0.001 0.000 2.333 30 E HA -0.094 4.256 4.350 0.000 0.000 0.198 30 E C 1.597 178.149 176.600 -0.079 0.000 1.007 30 E CA 0.359 56.750 56.400 -0.015 0.000 0.845 30 E CB -0.092 29.596 29.700 -0.021 0.000 0.766 30 E HN 0.455 nan 8.360 nan 0.000 0.507 31 R N -0.383 119.970 120.500 -0.245 0.000 2.237 31 R HA -0.049 4.291 4.340 0.000 0.000 0.219 31 R C 0.235 176.234 176.300 -0.502 0.000 1.080 31 R CA 0.656 56.494 56.100 -0.436 0.000 0.995 31 R CB 0.055 29.905 30.300 -0.750 0.000 0.875 31 R HN 0.118 nan 8.270 nan 0.000 0.462 32 Y N 0.339 120.654 120.300 0.025 0.000 2.528 32 Y HA 0.328 4.878 4.550 0.000 0.000 0.335 32 Y C 0.087 175.990 175.900 0.005 0.000 1.093 32 Y CA -1.498 56.600 58.100 -0.002 0.000 1.134 32 Y CB 1.306 39.754 38.460 -0.019 0.000 1.253 32 Y HN -0.012 nan 8.280 nan 0.000 0.478 33 E N -0.005 120.272 120.200 0.129 0.000 2.413 33 E HA 0.828 5.178 4.350 0.000 0.000 0.277 33 E C -0.723 175.695 176.600 -0.303 0.000 0.958 33 E CA -1.217 55.200 56.400 0.029 0.000 0.779 33 E CB 2.613 32.416 29.700 0.171 0.000 1.278 33 E HN 0.935 nan 8.360 nan 0.000 0.456 34 G N 0.101 108.429 108.800 -0.787 0.000 2.361 34 G HA2 -0.127 3.833 3.960 0.000 0.000 0.331 34 G HA3 -0.127 3.833 3.960 0.000 0.000 0.331 34 G C -0.610 173.482 174.900 -1.346 0.000 1.324 34 G CA -0.319 43.812 45.100 -1.615 0.000 0.984 34 G HN 0.611 nan 8.290 nan 0.000 0.586 35 Y N -0.029 119.415 120.300 -1.426 0.000 2.128 35 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 35 Y C 2.983 178.772 175.900 -0.186 0.000 1.154 35 Y CA 3.124 60.901 58.100 -0.538 0.000 1.149 35 Y CB -0.450 37.966 38.460 -0.074 0.000 0.976 35 Y HN 0.553 nan 8.280 nan 0.000 0.505 36 C N -0.992 118.379 119.300 0.119 0.000 2.448 36 C HA -0.049 4.411 4.460 0.000 0.000 0.280 36 C C 2.754 177.688 174.990 -0.092 0.000 1.398 36 C CA 0.748 59.792 59.018 0.043 0.000 1.774 36 C CB -1.163 26.637 27.740 0.100 0.000 1.888 36 C HN 0.499 nan 8.230 nan 0.000 0.519 37 V N 1.046 120.892 119.914 -0.113 0.000 2.379 37 V HA -0.155 3.966 4.120 0.000 0.000 0.245 37 V C 2.099 178.180 176.094 -0.022 0.000 1.044 37 V CA 2.079 64.355 62.300 -0.040 0.000 1.036 37 V CB -0.583 31.233 31.823 -0.012 0.000 0.664 37 V HN 0.424 nan 8.190 nan 0.000 0.453 38 D N -0.039 120.330 120.400 -0.051 0.000 2.117 38 D HA -0.127 4.513 4.640 0.000 0.000 0.198 38 D C 1.932 178.165 176.300 -0.113 0.000 0.982 38 D CA 1.000 54.993 54.000 -0.012 0.000 0.828 38 D CB -0.272 40.577 40.800 0.081 0.000 0.967 38 D HN 0.312 nan 8.370 nan 0.000 0.464 39 L N 0.923 122.005 121.223 -0.234 0.000 2.046 39 L HA -0.054 4.286 4.340 0.000 0.000 0.208 39 L C 2.083 178.820 176.870 -0.222 0.000 1.077 39 L CA 1.662 56.336 54.840 -0.277 0.000 0.747 39 L CB -0.816 41.004 42.059 -0.399 0.000 0.896 39 L HN -0.028 nan 8.230 nan 0.000 0.432 40 A N -0.457 122.233 122.820 -0.216 0.000 1.908 40 A HA -0.139 4.181 4.320 0.000 0.000 0.218 40 A C 2.463 179.793 177.584 -0.424 0.000 1.181 40 A CA 1.924 53.769 52.037 -0.320 0.000 0.627 40 A CB -1.186 17.634 19.000 -0.300 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.445 41 A N -0.513 122.194 122.820 -0.188 0.000 1.902 41 A HA -0.151 4.169 4.320 0.000 0.000 0.217 41 A C 1.972 179.487 177.584 -0.114 0.000 1.181 41 A CA 1.692 53.696 52.037 -0.056 0.000 0.623 41 A CB -0.412 18.635 19.000 0.078 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.443 42 E N -0.091 120.054 120.200 -0.092 0.000 2.072 42 E HA -0.128 4.222 4.350 0.000 0.000 0.191 42 E C 2.072 178.667 176.600 -0.008 0.000 0.985 42 E CA 0.842 57.233 56.400 -0.015 0.000 0.801 42 E CB -0.354 29.352 29.700 0.010 0.000 0.750 42 E HN 0.547 nan 8.360 nan 0.000 0.452 43 I N 1.179 121.675 120.570 -0.124 0.000 2.179 43 I HA -0.211 3.959 4.170 0.000 0.000 0.242 43 I C 2.447 178.352 176.117 -0.353 0.000 1.088 43 I CA 1.090 62.310 61.300 -0.135 0.000 1.357 43 I CB -1.400 36.536 38.000 -0.106 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.409 44 A N 0.717 123.137 122.820 -0.666 0.000 1.902 44 A HA -0.260 4.060 4.320 0.000 0.000 0.217 44 A C 2.464 179.636 177.584 -0.686 0.000 1.181 44 A CA 1.993 53.251 52.037 -1.300 0.000 0.623 44 A CB -0.588 17.848 19.000 -0.940 0.000 0.818 44 A HN 0.417 nan 8.150 nan 0.000 0.443 45 K N -1.220 118.964 120.400 -0.360 0.000 2.026 45 K HA -0.212 4.108 4.320 0.000 0.000 0.208 45 K C 1.930 178.352 176.600 -0.296 0.000 1.048 45 K CA 1.608 57.728 56.287 -0.277 0.000 0.929 45 K CB -0.337 32.010 32.500 -0.255 0.000 0.713 45 K HN 0.642 nan 8.250 nan 0.000 0.439 46 H N -0.791 118.179 119.070 -0.168 0.000 2.462 46 H HA -0.028 4.528 4.556 0.000 0.000 0.292 46 H C 1.853 177.128 175.328 -0.088 0.000 1.049 46 H CA 1.240 57.226 56.048 -0.103 0.000 1.334 46 H CB 0.149 29.866 29.762 -0.076 0.000 1.404 46 H HN 0.332 nan 8.280 nan 0.000 0.544 47 C N -0.364 118.906 119.300 -0.049 0.000 2.799 47 C HA 0.279 4.739 4.460 0.000 0.000 0.267 47 C C 1.560 176.567 174.990 0.028 0.000 1.257 47 C CA 0.511 59.546 59.018 0.028 0.000 1.702 47 C CB -0.366 27.470 27.740 0.161 0.000 1.934 47 C HN 0.769 nan 8.230 nan 0.000 0.594 48 G N 1.901 110.639 108.800 -0.103 0.000 2.289 48 G HA2 -0.217 3.743 3.960 0.000 0.000 0.280 48 G HA3 -0.217 3.743 3.960 0.000 0.000 0.280 48 G C -0.366 174.580 174.900 0.077 0.000 1.089 48 G CA 0.506 45.585 45.100 -0.034 0.000 0.939 48 G HN 0.761 nan 8.290 nan 0.000 0.499 49 F N -2.409 117.570 119.950 0.049 0.000 2.603 49 F HA 0.958 5.485 4.527 0.000 0.000 0.317 49 F C -0.191 175.692 175.800 0.138 0.000 1.066 49 F CA -1.764 56.279 58.000 0.070 0.000 0.941 49 F CB 0.805 39.839 39.000 0.056 0.000 1.291 49 F HN 0.408 nan 8.300 nan 0.000 0.472 50 K N 1.244 121.911 120.400 0.446 0.000 2.110 50 K HA 0.753 5.073 4.320 0.000 0.000 0.263 50 K C -1.695 175.199 176.600 0.489 0.000 0.975 50 K CA -0.081 56.402 56.287 0.327 0.000 0.895 50 K CB 0.800 33.382 32.500 0.137 0.000 1.060 50 K HN 1.082 nan 8.250 nan 0.000 0.448 51 Y N -1.783 118.647 120.300 0.217 0.000 2.644 51 Y HA 0.720 5.270 4.550 0.000 0.000 0.338 51 Y C -0.532 175.429 175.900 0.102 0.000 1.119 51 Y CA -1.679 56.531 58.100 0.184 0.000 1.060 51 Y CB 1.796 40.438 38.460 0.302 0.000 1.294 51 Y HN 0.585 nan 8.280 nan 0.000 0.472 52 K N 2.637 123.123 120.400 0.143 0.000 2.545 52 K HA 0.551 4.871 4.320 0.000 0.000 0.252 52 K C -1.873 174.814 176.600 0.145 0.000 0.948 52 K CA -0.551 55.769 56.287 0.056 0.000 0.827 52 K CB 1.201 33.722 32.500 0.035 0.000 1.128 52 K HN 0.892 nan 8.250 nan 0.000 0.429 53 L N 3.792 125.108 121.223 0.154 0.000 2.367 53 L HA 0.324 4.664 4.340 0.000 0.000 0.275 53 L C 0.254 177.132 176.870 0.014 0.000 1.129 53 L CA -0.183 54.714 54.840 0.095 0.000 0.839 53 L CB 1.196 43.299 42.059 0.074 0.000 1.133 53 L HN 0.796 nan 8.230 nan 0.000 0.453 54 T N 0.473 114.989 114.554 -0.063 0.000 2.912 54 T HA 0.573 4.923 4.350 0.000 0.000 0.299 54 T C -0.504 174.109 174.700 -0.145 0.000 1.052 54 T CA -0.860 61.201 62.100 -0.064 0.000 0.996 54 T CB 1.847 70.704 68.868 -0.019 0.000 1.070 54 T HN 0.142 nan 8.240 nan 0.000 0.465 55 I N 3.025 123.515 120.570 -0.132 0.000 2.342 55 I HA 0.247 4.417 4.170 0.000 0.000 0.291 55 I C 1.049 177.111 176.117 -0.092 0.000 1.010 55 I CA -1.180 60.030 61.300 -0.150 0.000 1.308 55 I CB 1.178 39.107 38.000 -0.119 0.000 1.400 55 I HN 0.713 nan 8.210 nan 0.000 0.488 56 V N 7.875 127.724 119.914 -0.108 0.000 2.625 56 V HA -0.032 4.088 4.120 0.000 0.000 0.305 56 V C 1.673 177.737 176.094 -0.050 0.000 1.055 56 V CA 1.065 63.318 62.300 -0.078 0.000 1.209 56 V CB 0.802 32.562 31.823 -0.105 0.000 0.877 56 V HN 1.048 nan 8.190 nan 0.000 0.489 57 G N 5.213 113.999 108.800 -0.024 0.000 2.513 57 G HA2 -0.284 3.677 3.960 0.000 0.000 0.219 57 G HA3 -0.284 3.677 3.960 0.000 0.000 0.219 57 G C 0.892 175.788 174.900 -0.007 0.000 1.160 57 G CA 1.010 46.104 45.100 -0.010 0.000 0.767 57 G HN 1.042 nan 8.290 nan 0.000 0.571 58 D N -0.570 119.829 120.400 -0.002 0.000 2.328 58 D HA 0.233 4.873 4.640 0.000 0.000 0.221 58 D C 1.641 177.940 176.300 -0.002 0.000 1.072 58 D CA 0.448 54.452 54.000 0.005 0.000 0.850 58 D CB -0.689 40.124 40.800 0.022 0.000 0.922 58 D HN 0.549 nan 8.370 nan 0.000 0.516 59 G N 0.474 109.256 108.800 -0.030 0.000 2.258 59 G HA2 -0.286 3.674 3.960 0.000 0.000 0.274 59 G HA3 -0.286 3.674 3.960 0.000 0.000 0.274 59 G C 0.057 174.924 174.900 -0.056 0.000 1.021 59 G CA 0.376 45.443 45.100 -0.054 0.000 0.798 59 G HN 0.372 nan 8.290 nan 0.000 0.507 60 K N -1.645 118.729 120.400 -0.044 0.000 2.295 60 K HA 0.581 4.901 4.320 0.000 0.000 0.239 60 K C 0.623 177.196 176.600 -0.045 0.000 0.991 60 K CA -1.009 55.289 56.287 0.018 0.000 0.845 60 K CB 1.005 33.556 32.500 0.085 0.000 1.197 60 K HN 0.032 nan 8.250 nan 0.000 0.441 61 Y N 0.148 120.478 120.300 0.050 0.000 2.231 61 Y HA 0.133 4.683 4.550 0.000 0.000 0.294 61 Y C 1.141 177.096 175.900 0.092 0.000 1.120 61 Y CA 1.165 59.294 58.100 0.049 0.000 1.141 61 Y CB 0.541 39.027 38.460 0.044 0.000 1.022 61 Y HN 0.812 nan 8.280 nan 0.000 0.523 62 G N -0.572 108.409 108.800 0.301 0.000 2.163 62 G HA2 0.489 4.450 3.960 0.000 0.000 0.191 62 G HA3 0.489 4.450 3.960 0.000 0.000 0.191 62 G C -1.713 173.425 174.900 0.398 0.000 1.517 62 G CA -0.408 44.890 45.100 0.329 0.000 1.024 62 G HN 0.413 nan 8.290 nan 0.000 0.664 63 A N 2.417 125.438 122.820 0.336 0.000 2.572 63 A HA 0.942 5.262 4.320 0.000 0.000 0.295 63 A C -0.393 177.012 177.584 -0.298 0.000 1.072 63 A CA -0.827 51.258 52.037 0.080 0.000 0.691 63 A CB 1.878 20.891 19.000 0.022 0.000 1.291 63 A HN 1.001 nan 8.150 nan 0.000 0.404 64 R N 1.294 121.290 120.500 -0.840 0.000 2.346 64 R HA 0.278 4.618 4.340 0.000 0.000 0.311 64 R C -1.131 174.881 176.300 -0.481 0.000 0.983 64 R CA -0.511 54.956 56.100 -1.055 0.000 0.880 64 R CB 0.920 30.199 30.300 -1.702 0.000 1.100 64 R HN 0.851 nan 8.270 nan 0.000 0.453 65 D N 3.406 123.617 120.400 -0.315 0.000 2.371 65 D HA 0.023 4.664 4.640 0.000 0.000 0.256 65 D C 0.737 176.938 176.300 -0.166 0.000 1.193 65 D CA 0.190 54.084 54.000 -0.176 0.000 0.881 65 D CB 1.559 42.295 40.800 -0.106 0.000 1.143 65 D HN 0.703 nan 8.370 nan 0.000 0.473 66 A N 4.523 127.266 122.820 -0.129 0.000 2.024 66 A HA -0.189 4.131 4.320 0.000 0.000 0.220 66 A C 1.558 179.101 177.584 -0.068 0.000 1.164 66 A CA 1.315 53.293 52.037 -0.098 0.000 0.643 66 A CB 0.063 19.021 19.000 -0.070 0.000 0.806 66 A HN 0.637 nan 8.150 nan 0.000 0.451 67 D N -1.177 119.188 120.400 -0.058 0.000 2.290 67 D HA -0.059 4.581 4.640 0.000 0.000 0.224 67 D C 2.191 178.470 176.300 -0.036 0.000 0.967 67 D CA 1.941 55.918 54.000 -0.039 0.000 0.893 67 D CB -0.617 40.166 40.800 -0.030 0.000 1.037 67 D HN 0.587 nan 8.370 nan 0.000 0.477 68 T N -1.229 113.299 114.554 -0.042 0.000 3.067 68 T HA 0.056 4.406 4.350 0.000 0.000 0.257 68 T C 0.988 175.673 174.700 -0.026 0.000 1.105 68 T CA 0.325 62.407 62.100 -0.030 0.000 1.104 68 T CB 0.148 68.998 68.868 -0.030 0.000 0.925 68 T HN 0.093 nan 8.240 nan 0.000 0.498 69 K N 0.184 120.546 120.400 -0.063 0.000 3.407 69 K HA -0.131 4.189 4.320 0.000 0.000 0.312 69 K C -0.314 176.255 176.600 -0.053 0.000 1.302 69 K CA 0.659 56.899 56.287 -0.079 0.000 0.931 69 K CB -2.167 30.328 32.500 -0.009 0.000 1.257 69 K HN 0.530 nan 8.250 nan 0.000 0.454 70 I N 0.714 121.268 120.570 -0.027 0.000 2.428 70 I HA 0.121 4.291 4.170 0.000 0.000 0.289 70 I C 0.497 176.652 176.117 0.064 0.000 1.019 70 I CA -0.351 61.015 61.300 0.110 0.000 1.351 70 I CB 0.388 38.417 38.000 0.050 0.000 1.412 70 I HN -0.000 nan 8.210 nan 0.000 0.513 71 W N 6.152 127.617 121.300 0.275 0.000 2.351 71 W HA 0.233 4.894 4.660 0.000 0.000 0.311 71 W C 0.398 177.041 176.519 0.206 0.000 1.168 71 W CA -0.182 57.269 57.345 0.176 0.000 1.200 71 W CB 0.752 30.249 29.460 0.061 0.000 1.221 71 W HN 0.517 nan 8.180 nan 0.000 0.519 72 N N 1.650 120.552 118.700 0.337 0.000 2.725 72 N HA 0.784 5.524 4.740 0.000 0.000 0.312 72 N C 0.620 176.263 175.510 0.222 0.000 1.295 72 N CA 0.091 53.279 53.050 0.230 0.000 0.914 72 N CB -0.073 38.490 38.487 0.128 0.000 1.177 72 N HN 0.685 nan 8.380 nan 0.000 0.601 73 G N -0.746 108.137 108.800 0.138 0.000 2.641 73 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 73 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 73 G C 0.671 175.609 174.900 0.064 0.000 1.315 73 G CA 0.563 45.717 45.100 0.090 0.000 0.907 73 G HN 0.673 nan 8.290 nan 0.000 0.572 74 M N -0.648 118.960 119.600 0.014 0.000 2.159 74 M HA -0.095 4.385 4.480 0.000 0.000 0.263 74 M C 2.792 179.076 176.300 -0.026 0.000 1.063 74 M CA 1.950 57.235 55.300 -0.024 0.000 1.110 74 M CB -0.523 32.041 32.600 -0.059 0.000 1.374 74 M HN 0.371 nan 8.290 nan 0.000 0.411 75 V N 0.283 120.201 119.914 0.006 0.000 2.343 75 V HA -0.206 3.915 4.120 0.000 0.000 0.247 75 V C 2.585 178.606 176.094 -0.123 0.000 1.051 75 V CA 2.217 64.452 62.300 -0.109 0.000 1.036 75 V CB -1.624 30.145 31.823 -0.091 0.000 0.654 75 V HN 0.627 nan 8.190 nan 0.000 0.451 76 G N -0.522 108.326 108.800 0.080 0.000 2.418 76 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 76 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 76 G C 1.438 176.405 174.900 0.112 0.000 1.158 76 G CA 0.813 46.016 45.100 0.172 0.000 0.771 76 G HN 0.574 nan 8.290 nan 0.000 0.545 77 E N 0.081 120.326 120.200 0.074 0.000 2.160 77 E HA -0.068 4.282 4.350 0.000 0.000 0.195 77 E C 2.550 179.132 176.600 -0.030 0.000 0.991 77 E CA 0.541 56.970 56.400 0.048 0.000 0.810 77 E CB -0.157 29.550 29.700 0.011 0.000 0.742 77 E HN 0.428 nan 8.360 nan 0.000 0.466 78 L N 0.323 121.478 121.223 -0.114 0.000 2.068 78 L HA -0.124 4.216 4.340 0.000 0.000 0.204 78 L C 2.525 179.253 176.870 -0.236 0.000 1.076 78 L CA 0.535 55.271 54.840 -0.173 0.000 0.753 78 L CB -0.383 41.539 42.059 -0.227 0.000 0.910 78 L HN 0.003 nan 8.230 nan 0.000 0.439 79 V N -0.857 118.836 119.914 -0.368 0.000 2.392 79 V HA -0.301 3.819 4.120 0.000 0.000 0.249 79 V C 1.806 177.573 176.094 -0.545 0.000 1.059 79 V CA 1.810 63.777 62.300 -0.554 0.000 1.051 79 V CB -0.633 30.683 31.823 -0.845 0.000 0.658 79 V HN 0.377 nan 8.190 nan 0.000 0.455 80 Y N 0.086 120.363 120.300 -0.038 0.000 2.461 80 Y HA 0.461 5.011 4.550 0.000 0.000 0.277 80 Y C 1.832 177.716 175.900 -0.028 0.000 1.182 80 Y CA 0.041 58.131 58.100 -0.017 0.000 1.276 80 Y CB -0.254 38.211 38.460 0.008 0.000 1.087 80 Y HN 0.299 nan 8.280 nan 0.000 0.519 81 G N 0.218 109.028 108.800 0.016 0.000 2.143 81 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 81 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 81 G C 1.278 176.184 174.900 0.011 0.000 0.991 81 G CA 0.453 45.551 45.100 -0.002 0.000 0.689 81 G HN 0.242 nan 8.290 nan 0.000 0.522 82 K N -0.340 120.078 120.400 0.031 0.000 2.365 82 K HA 0.487 4.807 4.320 0.000 0.000 0.197 82 K C 1.183 177.779 176.600 -0.006 0.000 1.042 82 K CA 1.238 57.539 56.287 0.023 0.000 0.987 82 K CB 0.284 32.811 32.500 0.045 0.000 0.779 82 K HN 1.163 nan 8.250 nan 0.000 0.484 83 A N 0.608 123.411 122.820 -0.027 0.000 2.539 83 A HA 0.442 4.762 4.320 0.000 0.000 0.296 83 A C -0.482 177.056 177.584 -0.076 0.000 1.073 83 A CA -0.666 51.342 52.037 -0.048 0.000 0.700 83 A CB 1.233 20.201 19.000 -0.052 0.000 1.296 83 A HN -0.076 nan 8.150 nan 0.000 0.405 84 D N -0.029 120.316 120.400 -0.091 0.000 2.355 84 D HA 0.215 4.855 4.640 0.000 0.000 0.206 84 D C 0.087 176.298 176.300 -0.147 0.000 1.010 84 D CA 1.125 55.050 54.000 -0.125 0.000 0.875 84 D CB 0.817 41.527 40.800 -0.151 0.000 0.966 84 D HN 0.480 nan 8.370 nan 0.000 0.512 85 I N -0.299 120.192 120.570 -0.131 0.000 2.828 85 I HA 0.432 4.602 4.170 0.000 0.000 0.295 85 I C -2.054 174.007 176.117 -0.093 0.000 1.459 85 I CA -0.828 60.397 61.300 -0.125 0.000 1.015 85 I CB 2.135 40.050 38.000 -0.142 0.000 1.345 85 I HN -0.200 nan 8.210 nan 0.000 0.449 86 A N 7.754 130.525 122.820 -0.082 0.000 2.304 86 A HA 0.795 5.116 4.320 0.000 0.000 0.314 86 A C -1.054 176.522 177.584 -0.013 0.000 1.187 86 A CA -0.409 51.594 52.037 -0.057 0.000 0.810 86 A CB 0.685 19.648 19.000 -0.061 0.000 1.183 86 A HN 0.562 nan 8.150 nan 0.000 0.487 87 I N 2.630 123.182 120.570 -0.030 0.000 2.502 87 I HA 0.589 4.759 4.170 0.000 0.000 0.276 87 I C 0.227 176.328 176.117 -0.027 0.000 1.057 87 I CA 0.113 61.394 61.300 -0.031 0.000 1.163 87 I CB 1.105 39.051 38.000 -0.090 0.000 1.288 87 I HN 0.805 nan 8.210 nan 0.000 0.479 88 A N 7.392 130.239 122.820 0.045 0.000 2.536 88 A HA 0.718 5.038 4.320 0.000 0.000 0.293 88 A C -2.790 174.770 177.584 -0.039 0.000 1.119 88 A CA -0.882 51.142 52.037 -0.022 0.000 0.654 88 A CB 1.217 20.150 19.000 -0.112 0.000 1.291 88 A HN 0.310 nan 8.150 nan 0.000 0.439 89 P HA 0.274 nan 4.420 nan 0.000 0.226 89 P C -0.844 176.000 177.300 -0.759 0.000 1.783 89 P CA 0.195 62.525 63.100 -1.283 0.000 0.980 89 P CB -0.409 30.183 31.700 -1.846 0.000 1.967 90 L N 2.166 123.273 121.223 -0.194 0.000 2.255 90 L HA 0.310 4.650 4.340 0.000 0.000 0.289 90 L C 0.109 177.083 176.870 0.173 0.000 1.046 90 L CA 0.087 55.010 54.840 0.137 0.000 0.816 90 L CB 0.700 42.931 42.059 0.286 0.000 1.197 90 L HN -0.040 nan 8.230 nan 0.000 0.427 91 T N 6.333 120.969 114.554 0.137 0.000 2.888 91 T HA 0.284 4.634 4.350 0.000 0.000 0.301 91 T C 0.555 175.102 174.700 -0.255 0.000 1.001 91 T CA 0.099 62.208 62.100 0.015 0.000 1.147 91 T CB -0.001 68.851 68.868 -0.026 0.000 0.931 91 T HN 0.403 nan 8.240 nan 0.000 0.541 92 I N 4.513 124.756 120.570 -0.544 0.000 2.436 92 I HA 0.213 4.383 4.170 0.000 0.000 0.289 92 I C 1.099 176.952 176.117 -0.440 0.000 1.083 92 I CA -0.074 60.634 61.300 -0.986 0.000 1.372 92 I CB 0.122 37.621 38.000 -0.835 0.000 1.408 92 I HN 0.720 nan 8.210 nan 0.000 0.516 93 T N 2.764 117.162 114.554 -0.260 0.000 2.906 93 T HA 0.324 4.674 4.350 0.000 0.000 0.295 93 T C 0.469 175.183 174.700 0.023 0.000 1.075 93 T CA -0.890 61.170 62.100 -0.065 0.000 1.005 93 T CB 1.888 70.766 68.868 0.017 0.000 1.136 93 T HN 0.349 nan 8.240 nan 0.000 0.498 94 L N 2.535 123.774 121.223 0.026 0.000 2.017 94 L HA -0.020 4.320 4.340 0.000 0.000 0.208 94 L C 2.689 179.617 176.870 0.096 0.000 1.073 94 L CA 2.599 57.469 54.840 0.049 0.000 0.745 94 L CB -1.045 41.031 42.059 0.028 0.000 0.894 94 L HN 0.793 nan 8.230 nan 0.000 0.432 95 V N -2.342 117.649 119.914 0.127 0.000 2.490 95 V HA -0.234 3.887 4.120 0.000 0.000 0.250 95 V C 2.556 178.793 176.094 0.238 0.000 1.061 95 V CA 1.950 64.377 62.300 0.211 0.000 1.064 95 V CB -1.082 30.897 31.823 0.261 0.000 0.670 95 V HN 0.484 nan 8.190 nan 0.000 0.461 96 R N 0.277 120.895 120.500 0.196 0.000 2.075 96 R HA -0.030 4.310 4.340 0.000 0.000 0.226 96 R C 2.390 178.716 176.300 0.043 0.000 1.114 96 R CA 1.299 57.436 56.100 0.062 0.000 0.972 96 R CB -0.348 30.116 30.300 0.272 0.000 0.869 96 R HN 0.564 nan 8.270 nan 0.000 0.437 97 E N 1.413 121.733 120.200 0.199 0.000 2.267 97 E HA -0.185 4.165 4.350 0.000 0.000 0.197 97 E C 1.143 177.761 176.600 0.030 0.000 0.998 97 E CA 1.277 57.777 56.400 0.166 0.000 0.830 97 E CB 0.098 29.902 29.700 0.174 0.000 0.751 97 E HN 0.325 nan 8.360 nan 0.000 0.491 98 E N -0.989 119.222 120.200 0.019 0.000 2.358 98 E HA -0.075 4.275 4.350 0.000 0.000 0.195 98 E C 1.648 178.211 176.600 -0.062 0.000 1.010 98 E CA 1.062 57.464 56.400 0.003 0.000 0.856 98 E CB 0.413 30.146 29.700 0.055 0.000 0.795 98 E HN 0.370 nan 8.360 nan 0.000 0.504 99 V N -1.791 118.020 119.914 -0.172 0.000 3.612 99 V HA 0.283 4.403 4.120 0.000 0.000 0.268 99 V C 0.663 176.547 176.094 -0.350 0.000 1.365 99 V CA -0.335 61.790 62.300 -0.292 0.000 1.044 99 V CB -0.165 31.344 31.823 -0.522 0.000 0.820 99 V HN 0.104 nan 8.190 nan 0.000 0.444 100 I N -2.642 117.714 120.570 -0.357 0.000 3.174 100 I HA 0.747 4.917 4.170 0.000 0.000 0.313 100 I C -1.573 174.340 176.117 -0.341 0.000 1.155 100 I CA -0.838 60.228 61.300 -0.390 0.000 0.977 100 I CB 2.177 39.854 38.000 -0.539 0.000 1.248 100 I HN -0.189 nan 8.210 nan 0.000 0.453 101 D N 1.698 121.899 120.400 -0.331 0.000 2.181 101 D HA 0.568 5.208 4.640 0.000 0.000 0.248 101 D C -1.330 174.786 176.300 -0.306 0.000 1.020 101 D CA 0.230 54.102 54.000 -0.212 0.000 0.891 101 D CB 2.004 42.733 40.800 -0.118 0.000 1.187 101 D HN 0.281 nan 8.370 nan 0.000 0.443 102 F N 0.423 120.357 119.950 -0.027 0.000 2.532 102 F HA 0.248 4.775 4.527 0.000 0.000 0.321 102 F C 1.003 176.813 175.800 0.017 0.000 1.089 102 F CA -0.810 57.190 58.000 -0.001 0.000 0.926 102 F CB 1.595 40.593 39.000 -0.004 0.000 1.168 102 F HN 0.137 nan 8.300 nan 0.000 0.459 103 S N 2.334 118.200 115.700 0.278 0.000 2.634 103 S HA 0.417 4.887 4.470 0.000 0.000 0.261 103 S C -0.071 174.629 174.600 0.166 0.000 1.271 103 S CA -1.017 57.294 58.200 0.184 0.000 0.985 103 S CB 0.663 63.977 63.200 0.191 0.000 0.968 103 S HN 0.391 nan 8.310 nan 0.000 0.568 104 K N 1.905 122.371 120.400 0.111 0.000 2.380 104 K HA 0.248 4.568 4.320 0.000 0.000 0.267 104 K C -2.299 174.348 176.600 0.077 0.000 0.990 104 K CA -1.729 54.597 56.287 0.065 0.000 0.946 104 K CB -0.397 32.131 32.500 0.047 0.000 0.937 104 K HN 0.551 nan 8.250 nan 0.000 0.491 105 P HA -0.044 nan 4.420 nan 0.000 0.265 105 P C 0.116 177.429 177.300 0.022 0.000 1.193 105 P CA 0.196 63.251 63.100 -0.076 0.000 0.765 105 P CB 0.120 31.715 31.700 -0.176 0.000 0.823 106 F N 1.017 121.018 119.950 0.085 0.000 2.721 106 F HA 0.517 5.044 4.527 0.000 0.000 0.301 106 F C 0.518 176.391 175.800 0.120 0.000 1.096 106 F CA -0.474 57.598 58.000 0.120 0.000 1.308 106 F CB 0.221 39.332 39.000 0.185 0.000 1.086 106 F HN 0.127 nan 8.300 nan 0.000 0.587 107 M N 1.349 120.794 119.600 -0.259 0.000 2.414 107 M HA 0.420 4.900 4.480 0.000 0.000 0.287 107 M C -1.225 174.845 176.300 -0.383 0.000 1.181 107 M CA -0.607 54.567 55.300 -0.210 0.000 0.933 107 M CB 2.047 34.578 32.600 -0.114 0.000 1.732 107 M HN 0.105 nan 8.290 nan 0.000 0.486 108 S N 5.003 120.523 115.700 -0.300 0.000 2.617 108 S HA 0.926 5.396 4.470 0.000 0.000 0.283 108 S C -0.770 173.598 174.600 -0.387 0.000 1.189 108 S CA -0.665 57.340 58.200 -0.324 0.000 1.036 108 S CB 1.709 64.785 63.200 -0.207 0.000 1.014 108 S HN 0.861 nan 8.310 nan 0.000 0.522 109 L N -2.087 118.898 121.223 -0.397 0.000 2.940 109 L HA 0.985 5.325 4.340 0.000 0.000 0.270 109 L C -0.573 176.117 176.870 -0.300 0.000 1.030 109 L CA -0.473 54.153 54.840 -0.357 0.000 0.928 109 L CB 0.875 42.627 42.059 -0.512 0.000 1.506 109 L HN 1.095 nan 8.230 nan 0.000 0.405 110 G N 0.314 108.967 108.800 -0.246 0.000 2.698 110 G HA2 0.618 4.578 3.960 0.000 0.000 0.293 110 G HA3 0.618 4.578 3.960 0.000 0.000 0.293 110 G C -1.229 173.514 174.900 -0.262 0.000 1.437 110 G CA -0.804 44.138 45.100 -0.263 0.000 0.852 110 G HN 0.694 nan 8.290 nan 0.000 0.499 111 I N 1.637 121.982 120.570 -0.375 0.000 2.648 111 I HA 0.318 4.488 4.170 0.000 0.000 0.284 111 I C 0.948 176.923 176.117 -0.237 0.000 1.153 111 I CA 0.451 61.540 61.300 -0.350 0.000 1.426 111 I CB 1.117 38.761 38.000 -0.593 0.000 1.381 111 I HN 0.615 nan 8.210 nan 0.000 0.571 112 S N 6.190 121.804 115.700 -0.145 0.000 2.685 112 S HA 0.710 5.180 4.470 0.000 0.000 0.282 112 S C -0.775 173.789 174.600 -0.060 0.000 1.159 112 S CA -0.979 57.171 58.200 -0.083 0.000 0.833 112 S CB 1.726 64.901 63.200 -0.043 0.000 1.151 112 S HN 0.394 nan 8.310 nan 0.000 0.485 113 I N 1.470 122.021 120.570 -0.032 0.000 2.404 113 I HA 0.427 4.597 4.170 0.000 0.000 0.293 113 I C -0.371 175.754 176.117 0.012 0.000 0.992 113 I CA -0.526 60.759 61.300 -0.026 0.000 1.149 113 I CB 1.756 39.735 38.000 -0.035 0.000 1.315 113 I HN 0.646 nan 8.210 nan 0.000 0.446 114 M N 8.482 128.107 119.600 0.041 0.000 2.227 114 M HA 0.640 5.120 4.480 0.000 0.000 0.335 114 M C -1.226 175.126 176.300 0.087 0.000 1.053 114 M CA -0.521 54.836 55.300 0.095 0.000 0.973 114 M CB 1.491 34.201 32.600 0.184 0.000 1.623 114 M HN 0.624 nan 8.290 nan 0.000 0.434 115 I N 0.980 121.592 120.570 0.070 0.000 3.002 115 I HA 0.660 4.830 4.170 0.000 0.000 0.310 115 I C -1.086 175.071 176.117 0.068 0.000 1.087 115 I CA -1.213 60.122 61.300 0.059 0.000 1.017 115 I CB 1.844 39.862 38.000 0.031 0.000 1.226 115 I HN 0.605 nan 8.210 nan 0.000 0.443 116 K N 2.995 123.436 120.400 0.068 0.000 2.298 116 K HA 0.265 4.585 4.320 0.000 0.000 0.280 116 K C -0.503 176.123 176.600 0.045 0.000 1.032 116 K CA -0.062 56.262 56.287 0.061 0.000 0.958 116 K CB 0.729 33.268 32.500 0.065 0.000 0.978 116 K HN 0.570 nan 8.250 nan 0.000 0.472 117 K N 2.416 122.839 120.400 0.039 0.000 2.511 117 K HA 0.053 4.373 4.320 0.000 0.000 0.280 117 K C 0.760 177.375 176.600 0.026 0.000 1.008 117 K CA 1.260 57.565 56.287 0.030 0.000 1.050 117 K CB 0.131 32.647 32.500 0.027 0.000 0.889 117 K HN 0.930 nan 8.250 nan 0.000 0.484 118 G N 2.133 110.946 108.800 0.022 0.000 2.213 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 118 G C 0.225 175.135 174.900 0.017 0.000 0.992 118 G CA -0.058 45.053 45.100 0.018 0.000 0.632 118 G HN 0.580 nan 8.290 nan 0.000 0.511 119 T N 4.136 118.702 114.554 0.020 0.000 2.867 119 T HA 0.434 4.784 4.350 0.000 0.000 0.297 119 T C -1.433 173.272 174.700 0.008 0.000 0.989 119 T CA 0.337 62.448 62.100 0.018 0.000 1.159 119 T CB 1.528 70.409 68.868 0.022 0.000 0.928 119 T HN 0.237 nan 8.240 nan 0.000 0.538 120 P HA 0.258 nan 4.420 nan 0.000 0.225 120 P C -0.862 176.431 177.300 -0.011 0.000 1.768 120 P CA -0.038 63.061 63.100 -0.002 0.000 0.943 120 P CB -0.243 31.457 31.700 -0.001 0.000 1.936 121 I N 1.065 121.627 120.570 -0.014 0.000 2.569 121 I HA 0.239 4.409 4.170 0.000 0.000 0.290 121 I C 0.874 176.979 176.117 -0.021 0.000 1.088 121 I CA -0.628 60.655 61.300 -0.028 0.000 1.047 121 I CB 2.462 40.434 38.000 -0.047 0.000 1.237 121 I HN 0.053 nan 8.210 nan 0.000 0.421 122 E N 2.691 122.878 120.200 -0.022 0.000 2.606 122 E HA 0.142 4.493 4.350 0.000 0.000 0.224 122 E C -0.054 176.540 176.600 -0.010 0.000 0.930 122 E CA 0.032 56.425 56.400 -0.012 0.000 1.125 122 E CB 1.194 30.890 29.700 -0.007 0.000 1.123 122 E HN 0.708 nan 8.360 nan 0.000 0.522 123 S N -1.269 114.419 115.700 -0.019 0.000 2.636 123 S HA 0.583 5.053 4.470 0.000 0.000 0.268 123 S C 0.610 175.201 174.600 -0.015 0.000 1.159 123 S CA -0.337 57.862 58.200 -0.003 0.000 0.815 123 S CB 1.133 64.341 63.200 0.013 0.000 1.130 123 S HN -0.035 nan 8.310 nan 0.000 0.471 124 A N 0.522 123.369 122.820 0.045 0.000 1.930 124 A HA 0.010 4.330 4.320 0.000 0.000 0.217 124 A C 1.938 179.545 177.584 0.037 0.000 1.175 124 A CA 1.786 53.868 52.037 0.075 0.000 0.627 124 A CB -1.162 18.032 19.000 0.324 0.000 0.815 124 A HN 0.958 nan 8.150 nan 0.000 0.443 125 E N -0.049 120.177 120.200 0.043 0.000 2.085 125 E HA -0.260 4.090 4.350 0.000 0.000 0.194 125 E C 1.251 177.838 176.600 -0.023 0.000 0.994 125 E CA 1.476 57.883 56.400 0.011 0.000 0.801 125 E CB -0.156 29.545 29.700 0.002 0.000 0.743 125 E HN 0.515 nan 8.360 nan 0.000 0.453 126 D N 0.571 120.949 120.400 -0.037 0.000 2.104 126 D HA -0.172 4.469 4.640 0.000 0.000 0.194 126 D C 2.115 178.358 176.300 -0.095 0.000 0.994 126 D CA 0.935 54.903 54.000 -0.053 0.000 0.830 126 D CB -0.288 40.482 40.800 -0.050 0.000 0.959 126 D HN 0.251 nan 8.370 nan 0.000 0.452 127 L N 0.849 121.965 121.223 -0.178 0.000 2.017 127 L HA -0.191 4.149 4.340 0.000 0.000 0.208 127 L C 2.549 179.277 176.870 -0.236 0.000 1.073 127 L CA 1.514 56.143 54.840 -0.353 0.000 0.745 127 L CB -0.583 41.000 42.059 -0.794 0.000 0.894 127 L HN 0.099 nan 8.230 nan 0.000 0.432 128 S N -0.511 115.110 115.700 -0.132 0.000 2.419 128 S HA -0.179 4.291 4.470 0.000 0.000 0.233 128 S C 1.682 176.291 174.600 0.015 0.000 1.016 128 S CA 0.863 59.077 58.200 0.022 0.000 0.974 128 S CB -0.279 62.966 63.200 0.075 0.000 0.786 128 S HN 0.395 nan 8.310 nan 0.000 0.492 129 K N 1.087 121.478 120.400 -0.015 0.000 2.437 129 K HA 0.163 4.483 4.320 0.000 0.000 0.198 129 K C 0.121 176.708 176.600 -0.021 0.000 1.024 129 K CA -0.052 56.227 56.287 -0.012 0.000 1.148 129 K CB 0.185 32.677 32.500 -0.012 0.000 0.860 129 K HN 0.712 nan 8.250 nan 0.000 0.515 130 Q N -2.261 117.519 119.800 -0.033 0.000 2.501 130 Q HA 0.240 4.580 4.340 0.000 0.000 0.288 130 Q C 0.139 176.098 176.000 -0.069 0.000 1.051 130 Q CA -0.883 54.897 55.803 -0.038 0.000 0.788 130 Q CB 1.482 30.201 28.738 -0.032 0.000 1.469 130 Q HN -0.121 nan 8.270 nan 0.000 0.416 131 T N -1.479 113.034 114.554 -0.069 0.000 3.016 131 T HA 0.116 4.466 4.350 0.000 0.000 0.271 131 T C 0.781 175.444 174.700 -0.061 0.000 0.968 131 T CA 0.674 62.707 62.100 -0.110 0.000 0.891 131 T CB 0.193 69.015 68.868 -0.077 0.000 1.149 131 T HN 0.652 nan 8.240 nan 0.000 0.524 132 E N 1.215 121.398 120.200 -0.027 0.000 2.106 132 E HA 0.098 4.448 4.350 0.000 0.000 0.192 132 E C 0.175 176.784 176.600 0.016 0.000 0.984 132 E CA 0.983 57.382 56.400 -0.002 0.000 0.806 132 E CB -0.083 29.618 29.700 0.002 0.000 0.750 132 E HN 0.642 nan 8.360 nan 0.000 0.458 133 I N 1.404 121.986 120.570 0.019 0.000 2.312 133 I HA 0.344 4.515 4.170 0.000 0.000 0.290 133 I C -0.013 176.158 176.117 0.090 0.000 1.008 133 I CA -0.851 60.484 61.300 0.058 0.000 1.226 133 I CB 1.449 39.477 38.000 0.046 0.000 1.371 133 I HN 0.076 nan 8.210 nan 0.000 0.468 134 A N 6.961 129.855 122.820 0.122 0.000 2.332 134 A HA 0.693 5.013 4.320 0.000 0.000 0.258 134 A C -0.912 176.733 177.584 0.103 0.000 1.087 134 A CA 0.015 52.137 52.037 0.141 0.000 0.802 134 A CB 0.413 19.566 19.000 0.255 0.000 1.042 134 A HN 0.714 nan 8.150 nan 0.000 0.489 135 Y N -2.198 118.114 120.300 0.019 0.000 2.581 135 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 135 Y C -0.021 175.814 175.900 -0.109 0.000 1.108 135 Y CA -0.537 57.393 58.100 -0.283 0.000 1.033 135 Y CB 0.715 39.051 38.460 -0.207 0.000 1.318 135 Y HN 1.111 nan 8.280 nan 0.000 0.459 136 G N 0.057 108.850 108.800 -0.011 0.000 2.706 136 G HA2 0.667 4.627 3.960 0.000 0.000 0.307 136 G HA3 0.667 4.627 3.960 0.000 0.000 0.307 136 G C -1.255 173.785 174.900 0.234 0.000 1.307 136 G CA -0.399 44.713 45.100 0.022 0.000 0.790 136 G HN 1.233 nan 8.290 nan 0.000 0.503 137 T N -2.710 112.078 114.554 0.390 0.000 2.804 137 T HA 0.635 4.985 4.350 0.000 0.000 0.290 137 T C -0.765 174.306 174.700 0.619 0.000 1.099 137 T CA -0.645 61.701 62.100 0.410 0.000 1.011 137 T CB 1.449 70.555 68.868 0.396 0.000 1.291 137 T HN 0.996 nan 8.240 nan 0.000 0.523 138 L N 2.037 123.526 121.223 0.443 0.000 2.490 138 L HA 0.243 4.583 4.340 0.000 0.000 0.274 138 L C 1.526 178.594 176.870 0.330 0.000 1.201 138 L CA 0.441 55.522 54.840 0.402 0.000 0.869 138 L CB 0.011 42.231 42.059 0.267 0.000 1.123 138 L HN 0.855 nan 8.230 nan 0.000 0.484 139 D N 1.070 121.644 120.400 0.290 0.000 2.228 139 D HA -0.115 4.525 4.640 0.000 0.000 0.203 139 D C 0.079 176.398 176.300 0.032 0.000 0.988 139 D CA 1.374 55.465 54.000 0.152 0.000 0.864 139 D CB 0.283 41.172 40.800 0.149 0.000 0.928 139 D HN 0.639 nan 8.370 nan 0.000 0.469 140 S N -2.192 113.563 115.700 0.092 0.000 2.541 140 S HA 0.731 5.201 4.470 0.000 0.000 0.271 140 S C -0.058 174.597 174.600 0.092 0.000 1.133 140 S CA -0.084 58.157 58.200 0.069 0.000 0.876 140 S CB 2.473 65.722 63.200 0.081 0.000 1.105 140 S HN 0.391 nan 8.310 nan 0.000 0.470 141 G N 1.011 109.847 108.800 0.060 0.000 2.359 141 G HA2 0.273 4.233 3.960 0.000 0.000 0.303 141 G HA3 0.273 4.233 3.960 0.000 0.000 0.303 141 G C 0.407 175.308 174.900 0.002 0.000 1.293 141 G CA 0.162 45.270 45.100 0.014 0.000 0.964 141 G HN 1.771 nan 8.290 nan 0.000 0.531 142 S N -1.335 114.341 115.700 -0.039 0.000 2.419 142 S HA -0.072 4.398 4.470 0.000 0.000 0.233 142 S C 2.119 176.717 174.600 -0.004 0.000 1.016 142 S CA 2.572 60.760 58.200 -0.021 0.000 0.974 142 S CB -0.438 62.733 63.200 -0.049 0.000 0.786 142 S HN 0.924 nan 8.310 nan 0.000 0.492 143 T N 2.162 116.712 114.554 -0.007 0.000 2.737 143 T HA -0.011 4.339 4.350 0.000 0.000 0.265 143 T C 1.756 176.601 174.700 0.241 0.000 1.038 143 T CA 1.509 63.643 62.100 0.056 0.000 1.144 143 T CB -0.283 68.616 68.868 0.052 0.000 0.866 143 T HN 0.546 nan 8.240 nan 0.000 0.434 144 K N 0.774 121.296 120.400 0.203 0.000 2.057 144 K HA -0.137 4.183 4.320 0.000 0.000 0.207 144 K C 2.235 178.870 176.600 0.058 0.000 1.049 144 K CA 1.166 57.592 56.287 0.231 0.000 0.931 144 K CB 0.039 32.592 32.500 0.087 0.000 0.714 144 K HN 0.111 nan 8.250 nan 0.000 0.440 145 E N 0.171 120.363 120.200 -0.013 0.000 2.153 145 E HA -0.193 4.157 4.350 0.000 0.000 0.194 145 E C 1.698 178.214 176.600 -0.141 0.000 0.988 145 E CA 0.815 57.146 56.400 -0.115 0.000 0.811 145 E CB -0.309 29.355 29.700 -0.059 0.000 0.746 145 E HN 0.360 nan 8.360 nan 0.000 0.466 146 F N 0.571 120.390 119.950 -0.218 0.000 2.095 146 F HA -0.239 4.288 4.527 0.000 0.000 0.298 146 F C 1.972 177.530 175.800 -0.403 0.000 1.104 146 F CA 1.415 59.212 58.000 -0.338 0.000 1.232 146 F CB -0.342 38.374 39.000 -0.474 0.000 0.987 146 F HN -0.094 nan 8.300 nan 0.000 0.475 147 F N 0.413 120.314 119.950 -0.081 0.000 2.206 147 F HA -0.027 4.500 4.527 0.000 0.000 0.298 147 F C 2.689 178.094 175.800 -0.658 0.000 1.090 147 F CA 1.522 59.436 58.000 -0.143 0.000 1.323 147 F CB -0.836 38.333 39.000 0.281 0.000 1.028 147 F HN -0.118 nan 8.300 nan 0.000 0.492 148 R N 0.356 120.263 120.500 -0.988 0.000 2.096 148 R HA -0.120 4.220 4.340 0.000 0.000 0.235 148 R C 1.958 177.803 176.300 -0.760 0.000 1.127 148 R CA 1.203 56.330 56.100 -1.621 0.000 0.968 148 R CB 0.048 29.652 30.300 -1.160 0.000 0.861 148 R HN 0.070 nan 8.270 nan 0.000 0.440 149 R N -0.014 120.188 120.500 -0.498 0.000 2.223 149 R HA 0.125 4.465 4.340 0.000 0.000 0.198 149 R C 0.843 176.964 176.300 -0.298 0.000 0.984 149 R CA 0.114 56.020 56.100 -0.324 0.000 1.018 149 R CB -0.394 29.753 30.300 -0.256 0.000 0.945 149 R HN 0.007 nan 8.270 nan 0.000 0.479 150 S N 1.342 116.800 115.700 -0.403 0.000 2.552 150 S HA 0.169 4.639 4.470 0.000 0.000 0.289 150 S C 1.156 175.676 174.600 -0.132 0.000 1.304 150 S CA 0.699 58.693 58.200 -0.344 0.000 1.063 150 S CB 0.811 63.735 63.200 -0.459 0.000 0.848 150 S HN 0.433 nan 8.310 nan 0.000 0.499 151 K N 4.423 124.762 120.400 -0.102 0.000 2.358 151 K HA 0.365 4.685 4.320 0.000 0.000 0.197 151 K C 0.575 177.150 176.600 -0.043 0.000 1.025 151 K CA 0.112 56.370 56.287 -0.048 0.000 1.104 151 K CB -0.369 32.103 32.500 -0.048 0.000 0.855 151 K HN 0.819 nan 8.250 nan 0.000 0.531 152 I N 1.680 122.213 120.570 -0.061 0.000 2.598 152 I HA 0.074 4.244 4.170 0.000 0.000 0.284 152 I C 2.018 178.053 176.117 -0.137 0.000 1.140 152 I CA -0.213 61.003 61.300 -0.139 0.000 1.420 152 I CB 1.254 39.096 38.000 -0.264 0.000 1.387 152 I HN 0.372 nan 8.210 nan 0.000 0.553 153 A N 6.750 129.496 122.820 -0.124 0.000 1.881 153 A HA -0.198 4.123 4.320 0.000 0.000 0.219 153 A C 2.180 179.736 177.584 -0.047 0.000 1.215 153 A CA 2.322 54.320 52.037 -0.065 0.000 0.648 153 A CB -0.863 18.098 19.000 -0.065 0.000 0.832 153 A HN 0.628 nan 8.150 nan 0.000 0.455 154 V N -0.995 118.820 119.914 -0.166 0.000 2.332 154 V HA -0.253 3.867 4.120 0.000 0.000 0.248 154 V C 2.382 178.585 176.094 0.181 0.000 1.055 154 V CA 2.238 64.495 62.300 -0.072 0.000 1.038 154 V CB -1.032 30.675 31.823 -0.193 0.000 0.651 154 V HN 0.565 nan 8.190 nan 0.000 0.450 155 F N 0.234 120.316 119.950 0.220 0.000 2.325 155 F HA -0.039 4.488 4.527 0.000 0.000 0.299 155 F C 2.214 178.254 175.800 0.400 0.000 1.090 155 F CA 1.014 59.242 58.000 0.380 0.000 1.392 155 F CB -1.023 38.091 39.000 0.190 0.000 1.053 155 F HN 0.248 nan 8.300 nan 0.000 0.521 156 D N 0.493 121.121 120.400 0.380 0.000 2.149 156 D HA -0.153 4.487 4.640 0.000 0.000 0.201 156 D C 2.213 178.729 176.300 0.360 0.000 0.972 156 D CA 1.033 55.238 54.000 0.342 0.000 0.835 156 D CB -0.078 40.835 40.800 0.189 0.000 0.966 156 D HN 0.189 nan 8.370 nan 0.000 0.476 157 K N -0.490 120.078 120.400 0.281 0.000 2.097 157 K HA -0.097 4.223 4.320 0.000 0.000 0.206 157 K C 2.200 178.993 176.600 0.321 0.000 1.049 157 K CA 0.897 57.328 56.287 0.240 0.000 0.933 157 K CB -0.033 32.569 32.500 0.169 0.000 0.717 157 K HN 0.156 nan 8.250 nan 0.000 0.442 158 M N -0.375 119.480 119.600 0.425 0.000 2.132 158 M HA -0.180 4.300 4.480 0.000 0.000 0.263 158 M C 2.054 178.623 176.300 0.449 0.000 1.065 158 M CA 1.495 57.102 55.300 0.510 0.000 1.122 158 M CB -0.435 32.474 32.600 0.516 0.000 1.365 158 M HN 0.407 nan 8.290 nan 0.000 0.411 159 W N 1.232 122.715 121.300 0.305 0.000 2.358 159 W HA -0.197 4.463 4.660 0.000 0.000 0.303 159 W C 1.650 178.265 176.519 0.161 0.000 1.208 159 W CA 1.807 59.297 57.345 0.242 0.000 1.274 159 W CB -0.384 29.252 29.460 0.293 0.000 1.138 159 W HN 0.157 nan 8.180 nan 0.000 0.515 160 T N 0.493 115.081 114.554 0.057 0.000 2.759 160 T HA -0.323 4.027 4.350 0.000 0.000 0.269 160 T C 1.317 175.926 174.700 -0.151 0.000 1.042 160 T CA 2.110 64.150 62.100 -0.101 0.000 1.140 160 T CB -0.879 68.028 68.868 0.067 0.000 0.864 160 T HN 0.415 nan 8.240 nan 0.000 0.455 161 Y N 1.532 121.754 120.300 -0.131 0.000 2.153 161 Y HA -0.003 4.547 4.550 0.000 0.000 0.289 161 Y C 2.271 177.984 175.900 -0.312 0.000 1.127 161 Y CA 1.134 59.122 58.100 -0.187 0.000 1.131 161 Y CB -0.529 37.839 38.460 -0.154 0.000 0.995 161 Y HN 0.086 nan 8.280 nan 0.000 0.505 162 M N 0.994 120.100 119.600 -0.824 0.000 2.108 162 M HA -0.217 4.263 4.480 0.000 0.000 0.261 162 M C 2.359 178.237 176.300 -0.704 0.000 1.066 162 M CA 2.347 57.071 55.300 -0.960 0.000 1.107 162 M CB -0.524 31.784 32.600 -0.487 0.000 1.356 162 M HN 0.378 nan 8.290 nan 0.000 0.406 163 R N 0.334 120.412 120.500 -0.703 0.000 2.159 163 R HA -0.095 4.245 4.340 0.000 0.000 0.237 163 R C 1.591 177.685 176.300 -0.342 0.000 1.131 163 R CA 1.874 57.612 56.100 -0.602 0.000 0.982 163 R CB -0.635 28.998 30.300 -1.113 0.000 0.868 163 R HN 0.424 nan 8.270 nan 0.000 0.453 164 S N -0.675 114.793 115.700 -0.386 0.000 2.603 164 S HA 0.433 4.903 4.470 0.000 0.000 0.232 164 S C 0.614 175.044 174.600 -0.283 0.000 1.016 164 S CA -0.325 57.719 58.200 -0.259 0.000 0.976 164 S CB 0.703 63.788 63.200 -0.192 0.000 0.921 164 S HN 0.451 nan 8.310 nan 0.000 0.516 165 A N 2.283 124.819 122.820 -0.473 0.000 2.445 165 A HA 0.511 4.831 4.320 0.000 0.000 0.242 165 A C 0.302 177.730 177.584 -0.260 0.000 1.075 165 A CA -0.250 51.508 52.037 -0.465 0.000 0.777 165 A CB 0.032 18.497 19.000 -0.893 0.000 1.013 165 A HN 0.732 nan 8.150 nan 0.000 0.493 166 E N 2.416 122.523 120.200 -0.155 0.000 2.321 166 E HA 0.593 4.944 4.350 0.000 0.000 0.278 166 E C -2.724 173.840 176.600 -0.060 0.000 0.902 166 E CA -1.728 54.613 56.400 -0.098 0.000 0.758 166 E CB 0.604 30.262 29.700 -0.071 0.000 1.213 166 E HN 0.578 nan 8.360 nan 0.000 0.426 167 P HA -0.011 nan 4.420 nan 0.000 0.270 167 P C -0.037 177.208 177.300 -0.093 0.000 1.227 167 P CA -0.445 62.618 63.100 -0.062 0.000 0.788 167 P CB 0.860 32.528 31.700 -0.053 0.000 0.926 168 S N -0.423 115.231 115.700 -0.077 0.000 2.561 168 S HA 0.007 4.477 4.470 0.000 0.000 0.294 168 S C 1.127 175.638 174.600 -0.149 0.000 1.294 168 S CA -0.173 57.973 58.200 -0.091 0.000 1.055 168 S CB -0.109 63.105 63.200 0.022 0.000 0.819 168 S HN 0.367 nan 8.310 nan 0.000 0.503 169 V N 2.812 122.531 119.914 -0.325 0.000 3.621 169 V HA 0.463 4.583 4.120 0.000 0.000 0.285 169 V C 0.011 175.973 176.094 -0.219 0.000 1.346 169 V CA -0.245 61.903 62.300 -0.254 0.000 1.104 169 V CB -0.992 30.613 31.823 -0.364 0.000 0.913 169 V HN 0.604 nan 8.190 nan 0.000 0.432 170 F N 1.979 121.986 119.950 0.095 0.000 2.385 170 F HA 0.702 5.229 4.527 0.000 0.000 0.336 170 F C 0.322 176.190 175.800 0.112 0.000 1.100 170 F CA -0.886 57.202 58.000 0.146 0.000 1.116 170 F CB 1.586 40.655 39.000 0.115 0.000 1.166 170 F HN 0.045 nan 8.300 nan 0.000 0.511 171 V N -0.173 119.946 119.914 0.342 0.000 2.919 171 V HA 0.823 4.943 4.120 0.000 0.000 0.316 171 V C 0.587 176.797 176.094 0.193 0.000 1.077 171 V CA -0.768 61.642 62.300 0.183 0.000 0.977 171 V CB 1.141 33.008 31.823 0.073 0.000 1.039 171 V HN 0.808 nan 8.190 nan 0.000 0.441 172 R N 0.913 121.487 120.500 0.123 0.000 2.153 172 R HA 0.356 4.697 4.340 0.000 0.000 0.218 172 R C 1.147 177.529 176.300 0.137 0.000 1.072 172 R CA 1.527 57.699 56.100 0.120 0.000 0.990 172 R CB -1.039 29.308 30.300 0.079 0.000 0.889 172 R HN 1.323 nan 8.270 nan 0.000 0.452 173 T N -6.057 108.574 114.554 0.128 0.000 2.864 173 T HA 0.335 4.685 4.350 0.000 0.000 0.299 173 T C 0.827 175.622 174.700 0.158 0.000 1.166 173 T CA 0.189 62.378 62.100 0.148 0.000 1.007 173 T CB 1.621 70.550 68.868 0.103 0.000 1.219 173 T HN -0.011 nan 8.240 nan 0.000 0.506 174 T N 1.236 115.916 114.554 0.210 0.000 2.720 174 T HA -0.049 4.301 4.350 0.000 0.000 0.268 174 T C 2.392 177.166 174.700 0.123 0.000 1.037 174 T CA 1.806 64.057 62.100 0.251 0.000 1.144 174 T CB -0.869 68.169 68.868 0.284 0.000 0.864 174 T HN 0.866 nan 8.240 nan 0.000 0.444 175 A N 1.215 124.096 122.820 0.101 0.000 1.940 175 A HA -0.183 4.137 4.320 0.000 0.000 0.219 175 A C 2.196 179.778 177.584 -0.003 0.000 1.176 175 A CA 2.009 54.081 52.037 0.059 0.000 0.631 175 A CB -0.590 18.446 19.000 0.059 0.000 0.814 175 A HN 0.633 nan 8.150 nan 0.000 0.446 176 E N -0.735 119.452 120.200 -0.022 0.000 2.107 176 E HA -0.073 4.277 4.350 0.000 0.000 0.191 176 E C 2.076 178.563 176.600 -0.189 0.000 0.982 176 E CA 0.842 57.197 56.400 -0.075 0.000 0.809 176 E CB -0.369 29.305 29.700 -0.043 0.000 0.756 176 E HN 0.522 nan 8.360 nan 0.000 0.459 177 G N 0.459 109.059 108.800 -0.332 0.000 2.402 177 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 177 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 177 G C 1.629 176.246 174.900 -0.472 0.000 1.162 177 G CA 0.863 45.471 45.100 -0.820 0.000 0.777 177 G HN 0.210 nan 8.290 nan 0.000 0.539 178 V N 1.572 121.358 119.914 -0.213 0.000 2.307 178 V HA -0.113 4.007 4.120 0.000 0.000 0.245 178 V C 3.331 179.414 176.094 -0.018 0.000 1.045 178 V CA 1.960 64.249 62.300 -0.019 0.000 1.024 178 V CB -0.868 30.988 31.823 0.055 0.000 0.651 178 V HN 0.463 nan 8.190 nan 0.000 0.449 179 A N -0.049 122.743 122.820 -0.046 0.000 1.940 179 A HA -0.278 4.042 4.320 0.000 0.000 0.219 179 A C 2.401 179.951 177.584 -0.057 0.000 1.176 179 A CA 2.184 54.197 52.037 -0.039 0.000 0.631 179 A CB -0.576 18.398 19.000 -0.044 0.000 0.814 179 A HN 0.492 nan 8.150 nan 0.000 0.446 180 R N -0.613 119.815 120.500 -0.119 0.000 2.092 180 R HA -0.066 4.274 4.340 0.000 0.000 0.231 180 R C 1.925 178.217 176.300 -0.013 0.000 1.119 180 R CA 1.545 57.535 56.100 -0.184 0.000 0.970 180 R CB -0.328 29.680 30.300 -0.487 0.000 0.864 180 R HN 0.314 nan 8.270 nan 0.000 0.440 181 V N 0.854 120.844 119.914 0.127 0.000 2.307 181 V HA -0.219 3.901 4.120 0.000 0.000 0.245 181 V C 2.306 178.469 176.094 0.114 0.000 1.045 181 V CA 1.894 64.329 62.300 0.225 0.000 1.024 181 V CB -0.449 31.503 31.823 0.215 0.000 0.651 181 V HN 0.369 nan 8.190 nan 0.000 0.449 182 R N 0.400 120.939 120.500 0.065 0.000 2.120 182 R HA -0.099 4.241 4.340 0.000 0.000 0.234 182 R C 2.225 178.543 176.300 0.029 0.000 1.123 182 R CA 1.657 57.782 56.100 0.043 0.000 0.975 182 R CB -0.294 30.022 30.300 0.027 0.000 0.866 182 R HN 0.556 nan 8.270 nan 0.000 0.446 183 K N 0.056 120.465 120.400 0.016 0.000 2.358 183 K HA 0.161 4.481 4.320 0.000 0.000 0.197 183 K C 1.248 177.854 176.600 0.010 0.000 1.025 183 K CA 0.337 56.627 56.287 0.004 0.000 1.104 183 K CB 0.511 33.001 32.500 -0.016 0.000 0.855 183 K HN 0.011 nan 8.250 nan 0.000 0.531 184 S N 1.171 116.892 115.700 0.034 0.000 2.597 184 S HA 0.140 4.610 4.470 0.000 0.000 0.224 184 S C -0.000 174.636 174.600 0.060 0.000 0.955 184 S CA -0.190 58.040 58.200 0.050 0.000 0.933 184 S CB -0.194 63.064 63.200 0.097 0.000 0.788 184 S HN 0.608 nan 8.310 nan 0.000 0.488 185 K N 0.636 121.065 120.400 0.048 0.000 3.012 185 K HA -0.242 4.078 4.320 0.000 0.000 0.259 185 K C 0.866 177.497 176.600 0.051 0.000 0.989 185 K CA 0.348 56.660 56.287 0.042 0.000 0.728 185 K CB -2.130 30.388 32.500 0.031 0.000 1.260 185 K HN 0.627 nan 8.250 nan 0.000 0.480 186 G N -0.179 108.663 108.800 0.069 0.000 2.176 186 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 186 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 186 G C 0.543 175.490 174.900 0.079 0.000 0.979 186 G CA 0.477 45.618 45.100 0.068 0.000 0.641 186 G HN 0.213 nan 8.290 nan 0.000 0.530 187 K N -0.738 119.722 120.400 0.100 0.000 2.417 187 K HA 0.300 4.620 4.320 0.000 0.000 0.196 187 K C -0.151 176.565 176.600 0.193 0.000 1.023 187 K CA -0.123 56.231 56.287 0.112 0.000 1.122 187 K CB 0.257 32.810 32.500 0.088 0.000 0.850 187 K HN 0.594 nan 8.250 nan 0.000 0.521 188 Y N 0.018 120.354 120.300 0.060 0.000 2.433 188 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 188 Y C -1.498 174.471 175.900 0.114 0.000 1.026 188 Y CA -1.290 56.861 58.100 0.086 0.000 1.037 188 Y CB 1.548 40.041 38.460 0.055 0.000 1.245 188 Y HN -0.028 nan 8.280 nan 0.000 0.443 189 A N 4.822 127.408 122.820 -0.390 0.000 2.355 189 A HA 0.679 4.999 4.320 0.000 0.000 0.324 189 A C -2.453 174.896 177.584 -0.391 0.000 1.117 189 A CA -0.584 51.320 52.037 -0.223 0.000 0.785 189 A CB 0.984 19.919 19.000 -0.109 0.000 1.254 189 A HN 0.688 nan 8.150 nan 0.000 0.453 190 Y N 1.588 121.754 120.300 -0.224 0.000 2.341 190 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 190 Y C -1.044 174.857 175.900 0.002 0.000 0.965 190 Y CA -1.203 56.840 58.100 -0.095 0.000 1.108 190 Y CB 1.429 39.959 38.460 0.118 0.000 1.180 190 Y HN 0.561 nan 8.280 nan 0.000 0.458 191 L N 8.114 129.134 121.223 -0.338 0.000 2.257 191 L HA 0.561 4.901 4.340 0.000 0.000 0.290 191 L C -0.635 175.922 176.870 -0.522 0.000 1.044 191 L CA -0.390 54.286 54.840 -0.274 0.000 0.810 191 L CB 0.475 42.499 42.059 -0.058 0.000 1.193 191 L HN 0.665 nan 8.230 nan 0.000 0.425 192 L N -0.082 120.926 121.223 -0.359 0.000 2.600 192 L HA 0.608 4.948 4.340 0.000 0.000 0.257 192 L C -0.835 175.970 176.870 -0.108 0.000 1.048 192 L CA -1.110 53.561 54.840 -0.281 0.000 0.869 192 L CB 1.818 43.711 42.059 -0.278 0.000 1.482 192 L HN 0.335 nan 8.230 nan 0.000 0.408 193 E N 0.859 121.033 120.200 -0.044 0.000 2.415 193 E HA 0.030 4.380 4.350 0.000 0.000 0.263 193 E C 0.932 177.563 176.600 0.051 0.000 0.995 193 E CA 0.516 56.904 56.400 -0.019 0.000 0.915 193 E CB 1.207 30.933 29.700 0.044 0.000 0.951 193 E HN 0.770 nan 8.360 nan 0.000 0.449 194 S N 2.079 117.779 115.700 0.001 0.000 2.392 194 S HA -0.277 4.193 4.470 0.000 0.000 0.232 194 S C 1.921 176.617 174.600 0.159 0.000 1.041 194 S CA 1.944 60.172 58.200 0.048 0.000 1.026 194 S CB -0.813 62.375 63.200 -0.019 0.000 0.845 194 S HN 0.713 nan 8.310 nan 0.000 0.465 195 T N 0.461 115.131 114.554 0.194 0.000 2.708 195 T HA -0.057 4.293 4.350 0.000 0.000 0.266 195 T C 1.753 176.826 174.700 0.623 0.000 1.037 195 T CA 1.614 63.951 62.100 0.395 0.000 1.146 195 T CB -0.601 68.545 68.868 0.463 0.000 0.865 195 T HN 0.307 nan 8.240 nan 0.000 0.435 196 M N 1.954 121.843 119.600 0.481 0.000 2.132 196 M HA 0.096 4.576 4.480 0.000 0.000 0.263 196 M C 2.295 178.817 176.300 0.369 0.000 1.065 196 M CA 0.988 56.543 55.300 0.425 0.000 1.122 196 M CB -1.009 31.806 32.600 0.359 0.000 1.365 196 M HN 0.206 nan 8.290 nan 0.000 0.411 197 N N 0.570 119.444 118.700 0.290 0.000 2.069 197 N HA -0.179 4.562 4.740 0.000 0.000 0.191 197 N C 1.529 177.187 175.510 0.246 0.000 1.031 197 N CA 1.635 54.822 53.050 0.228 0.000 0.852 197 N CB -0.080 38.500 38.487 0.156 0.000 1.018 197 N HN 0.474 nan 8.380 nan 0.000 0.423 198 E N -1.280 119.113 120.200 0.321 0.000 2.110 198 E HA -0.218 4.132 4.350 0.000 0.000 0.193 198 E C 1.681 178.528 176.600 0.412 0.000 0.988 198 E CA 0.979 57.611 56.400 0.388 0.000 0.804 198 E CB -0.239 29.741 29.700 0.467 0.000 0.745 198 E HN 0.502 nan 8.360 nan 0.000 0.458 199 Y N 1.365 121.806 120.300 0.235 0.000 2.133 199 Y HA -0.196 4.354 4.550 0.000 0.000 0.287 199 Y C 1.962 177.830 175.900 -0.054 0.000 1.134 199 Y CA 1.247 59.250 58.100 -0.161 0.000 1.133 199 Y CB -0.141 37.980 38.460 -0.565 0.000 0.987 199 Y HN -0.064 nan 8.280 nan 0.000 0.502 200 I N 1.104 121.590 120.570 -0.140 0.000 2.361 200 I HA -0.277 3.893 4.170 0.000 0.000 0.251 200 I C 2.385 178.430 176.117 -0.120 0.000 1.133 200 I CA 1.802 62.983 61.300 -0.199 0.000 1.413 200 I CB -1.392 36.637 38.000 0.049 0.000 1.073 200 I HN 0.457 nan 8.210 nan 0.000 0.424 201 E N 0.660 120.859 120.200 -0.002 0.000 2.265 201 E HA -0.216 4.134 4.350 0.000 0.000 0.196 201 E C 1.084 177.689 176.600 0.008 0.000 0.996 201 E CA 0.865 57.285 56.400 0.034 0.000 0.832 201 E CB 0.256 30.015 29.700 0.099 0.000 0.756 201 E HN 0.413 nan 8.360 nan 0.000 0.491 202 Q N 0.551 120.328 119.800 -0.038 0.000 2.211 202 Q HA 0.162 4.502 4.340 0.000 0.000 0.231 202 Q C -0.524 175.398 176.000 -0.130 0.000 0.865 202 Q CA 0.087 55.873 55.803 -0.028 0.000 0.997 202 Q CB 0.701 29.479 28.738 0.067 0.000 1.101 202 Q HN 0.032 nan 8.270 nan 0.000 0.468 203 R N 0.567 120.959 120.500 -0.180 0.000 2.562 203 R HA 0.418 4.758 4.340 0.000 0.000 0.298 203 R C 0.057 176.304 176.300 -0.089 0.000 0.961 203 R CA -0.647 55.340 56.100 -0.188 0.000 0.881 203 R CB 1.673 31.783 30.300 -0.317 0.000 1.159 203 R HN -0.001 nan 8.270 nan 0.000 0.450 204 K N 2.800 123.166 120.400 -0.057 0.000 2.380 204 K HA 0.071 4.391 4.320 0.000 0.000 0.267 204 K C -1.353 175.233 176.600 -0.022 0.000 0.990 204 K CA -1.000 55.272 56.287 -0.026 0.000 0.946 204 K CB 0.486 32.978 32.500 -0.014 0.000 0.937 204 K HN 0.317 nan 8.250 nan 0.000 0.491 205 P HA 0.062 nan 4.420 nan 0.000 0.258 205 P C -0.702 176.598 177.300 0.001 0.000 1.403 205 P CA -0.002 63.097 63.100 -0.001 0.000 0.826 205 P CB -0.516 31.187 31.700 0.004 0.000 1.414 206 c N 1.176 119.773 118.600 -0.005 0.000 4.028 206 c HA -0.122 4.448 4.570 0.000 0.000 0.300 206 c C 1.108 175.205 174.090 0.013 0.000 1.399 206 c CA 1.014 57.344 56.329 0.002 0.000 2.051 206 c CB -3.078 39.435 42.510 0.005 0.000 1.318 206 c HN 0.533 nan 8.230 nan 0.000 0.696 207 D N -0.580 119.830 120.400 0.016 0.000 2.440 207 D HA 0.171 4.811 4.640 0.000 0.000 0.216 207 D C 0.527 176.848 176.300 0.035 0.000 1.150 207 D CA 0.720 54.735 54.000 0.024 0.000 0.832 207 D CB 0.076 40.890 40.800 0.023 0.000 0.992 207 D HN 0.697 nan 8.370 nan 0.000 0.502 208 T N -1.801 112.776 114.554 0.038 0.000 2.930 208 T HA 0.738 5.089 4.350 0.000 0.000 0.290 208 T C -0.045 174.687 174.700 0.053 0.000 1.052 208 T CA -0.973 61.159 62.100 0.054 0.000 1.017 208 T CB 2.324 71.234 68.868 0.070 0.000 1.137 208 T HN 0.250 nan 8.240 nan 0.000 0.511 209 M N -0.078 119.558 119.600 0.060 0.000 2.471 209 M HA 0.574 5.054 4.480 0.000 0.000 0.284 209 M C -1.453 174.883 176.300 0.060 0.000 1.203 209 M CA -1.013 54.322 55.300 0.058 0.000 0.915 209 M CB 2.307 34.934 32.600 0.044 0.000 1.734 209 M HN 0.706 nan 8.290 nan 0.000 0.485 210 K N 2.627 123.065 120.400 0.064 0.000 2.276 210 K HA 0.644 4.964 4.320 0.000 0.000 0.283 210 K C -1.117 175.505 176.600 0.036 0.000 1.044 210 K CA -0.588 55.732 56.287 0.056 0.000 0.944 210 K CB 1.075 33.617 32.500 0.069 0.000 1.012 210 K HN 0.703 nan 8.250 nan 0.000 0.472 211 V N 0.537 120.465 119.914 0.022 0.000 2.876 211 V HA 0.874 4.994 4.120 0.000 0.000 0.312 211 V C 0.098 176.196 176.094 0.005 0.000 1.085 211 V CA -0.012 62.295 62.300 0.012 0.000 0.945 211 V CB 0.779 32.606 31.823 0.007 0.000 1.017 211 V HN 1.100 nan 8.190 nan 0.000 0.428 212 G N 1.911 110.714 108.800 0.005 0.000 2.828 212 G HA2 0.350 4.310 3.960 0.000 0.000 0.463 212 G HA3 0.350 4.310 3.960 0.000 0.000 0.463 212 G C 0.197 175.099 174.900 0.003 0.000 1.394 212 G CA -0.016 45.088 45.100 0.006 0.000 0.862 212 G HN 2.118 nan 8.290 nan 0.000 0.540 213 G N -0.500 108.304 108.800 0.006 0.000 2.547 213 G HA2 0.544 4.505 3.960 0.000 0.000 0.291 213 G HA3 0.544 4.505 3.960 0.000 0.000 0.291 213 G C 0.098 174.988 174.900 -0.016 0.000 1.211 213 G CA -0.191 44.907 45.100 -0.003 0.000 0.950 213 G HN 0.835 nan 8.290 nan 0.000 0.504 214 N N -0.867 117.808 118.700 -0.041 0.000 2.503 214 N HA 0.146 4.886 4.740 0.000 0.000 0.267 214 N C 1.087 176.543 175.510 -0.089 0.000 1.214 214 N CA -0.620 52.377 53.050 -0.088 0.000 0.959 214 N CB 1.532 39.950 38.487 -0.116 0.000 1.142 214 N HN 0.136 nan 8.380 nan 0.000 0.455 215 L N 0.228 121.336 121.223 -0.191 0.000 2.341 215 L HA 0.067 4.407 4.340 0.000 0.000 0.214 215 L C 0.568 177.312 176.870 -0.210 0.000 1.115 215 L CA 1.140 55.851 54.840 -0.214 0.000 0.820 215 L CB -0.646 41.043 42.059 -0.617 0.000 0.944 215 L HN 0.664 nan 8.230 nan 0.000 0.452 216 D N -3.810 116.406 120.400 -0.306 0.000 2.759 216 D HA 0.419 5.059 4.640 0.000 0.000 0.321 216 D C -0.804 175.377 176.300 -0.198 0.000 1.267 216 D CA -0.744 53.123 54.000 -0.222 0.000 0.933 216 D CB 1.401 42.005 40.800 -0.326 0.000 1.431 216 D HN -0.265 nan 8.370 nan 0.000 0.504 217 S N -1.063 114.542 115.700 -0.159 0.000 2.736 217 S HA 0.638 5.109 4.470 0.000 0.000 0.285 217 S C -1.040 173.455 174.600 -0.175 0.000 1.163 217 S CA -0.689 57.414 58.200 -0.161 0.000 1.025 217 S CB 0.184 63.315 63.200 -0.115 0.000 1.030 217 S HN 0.684 nan 8.310 nan 0.000 0.486 218 K N 2.473 122.736 120.400 -0.229 0.000 2.228 218 K HA 0.856 5.176 4.320 0.000 0.000 0.261 218 K C -0.284 176.120 176.600 -0.328 0.000 0.941 218 K CA -1.192 54.946 56.287 -0.249 0.000 0.792 218 K CB 0.653 33.005 32.500 -0.247 0.000 1.495 218 K HN 0.652 nan 8.250 nan 0.000 0.387 219 G N -0.411 108.167 108.800 -0.368 0.000 2.684 219 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 219 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 219 G C -2.030 172.586 174.900 -0.473 0.000 1.425 219 G CA -0.642 44.175 45.100 -0.471 0.000 0.822 219 G HN 0.285 nan 8.290 nan 0.000 0.482 220 Y N -0.340 119.643 120.300 -0.529 0.000 2.334 220 Y HA 0.703 5.253 4.550 0.000 0.000 0.328 220 Y C 0.924 176.427 175.900 -0.662 0.000 1.130 220 Y CA -0.710 57.018 58.100 -0.621 0.000 1.163 220 Y CB 2.041 39.980 38.460 -0.868 0.000 1.207 220 Y HN 0.735 nan 8.280 nan 0.000 0.471 221 G N 2.189 110.969 108.800 -0.034 0.000 2.619 221 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 221 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 221 G C -1.515 173.750 174.900 0.609 0.000 1.334 221 G CA -0.847 44.415 45.100 0.271 0.000 0.934 221 G HN 0.359 nan 8.290 nan 0.000 0.476 222 I N 1.243 122.139 120.570 0.545 0.000 2.441 222 I HA 0.473 4.643 4.170 0.000 0.000 0.287 222 I C 0.766 177.004 176.117 0.202 0.000 1.049 222 I CA -0.642 60.860 61.300 0.336 0.000 1.381 222 I CB 0.862 38.981 38.000 0.198 0.000 1.409 222 I HN 0.530 nan 8.210 nan 0.000 0.523 223 A N 5.586 128.423 122.820 0.028 0.000 2.337 223 A HA 0.862 5.182 4.320 0.000 0.000 0.329 223 A C 0.023 177.480 177.584 -0.211 0.000 1.146 223 A CA -0.365 51.517 52.037 -0.259 0.000 0.800 223 A CB 1.149 19.833 19.000 -0.527 0.000 1.220 223 A HN 0.784 nan 8.150 nan 0.000 0.472 224 T N -0.325 114.079 114.554 -0.250 0.000 2.896 224 T HA 0.740 5.090 4.350 0.000 0.000 0.297 224 T C -3.215 171.347 174.700 -0.229 0.000 1.108 224 T CA -2.057 59.926 62.100 -0.196 0.000 1.004 224 T CB 1.545 70.331 68.868 -0.137 0.000 1.159 224 T HN 0.299 nan 8.240 nan 0.000 0.499 225 P HA 0.226 nan 4.420 nan 0.000 0.271 225 P C -0.351 176.847 177.300 -0.170 0.000 1.218 225 P CA -0.491 62.489 63.100 -0.201 0.000 0.780 225 P CB 0.380 31.982 31.700 -0.164 0.000 0.901 226 K N 1.749 122.045 120.400 -0.173 0.000 2.451 226 K HA 0.222 4.542 4.320 0.000 0.000 0.280 226 K C 1.230 177.772 176.600 -0.097 0.000 1.020 226 K CA 1.175 57.385 56.287 -0.129 0.000 1.008 226 K CB -0.426 32.001 32.500 -0.122 0.000 0.917 226 K HN 0.856 nan 8.250 nan 0.000 0.478 227 G N 1.630 110.384 108.800 -0.076 0.000 2.175 227 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 227 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 227 G C 0.190 175.055 174.900 -0.059 0.000 0.982 227 G CA 0.324 45.389 45.100 -0.059 0.000 0.641 227 G HN 0.615 nan 8.290 nan 0.000 0.527 228 S N 0.399 116.055 115.700 -0.073 0.000 2.562 228 S HA 0.464 4.934 4.470 0.000 0.000 0.281 228 S C 1.874 176.440 174.600 -0.056 0.000 1.333 228 S CA 0.960 59.115 58.200 -0.075 0.000 1.052 228 S CB 0.927 64.069 63.200 -0.097 0.000 0.884 228 S HN 1.543 nan 8.310 nan 0.000 0.506 229 S N 4.486 120.154 115.700 -0.053 0.000 2.607 229 S HA 0.098 4.568 4.470 0.000 0.000 0.224 229 S C 1.348 175.932 174.600 -0.028 0.000 0.969 229 S CA 0.141 58.321 58.200 -0.033 0.000 0.927 229 S CB -0.424 62.760 63.200 -0.028 0.000 0.772 229 S HN 0.730 nan 8.310 nan 0.000 0.533 230 L N 0.627 121.820 121.223 -0.050 0.000 2.416 230 L HA 0.285 4.625 4.340 0.000 0.000 0.216 230 L C 2.774 179.639 176.870 -0.008 0.000 1.098 230 L CA 0.459 55.276 54.840 -0.038 0.000 0.840 230 L CB -0.984 41.002 42.059 -0.121 0.000 0.981 230 L HN 0.469 nan 8.230 nan 0.000 0.462 231 G N 1.154 109.940 108.800 -0.024 0.000 2.553 231 G HA2 -0.420 3.541 3.960 0.000 0.000 0.218 231 G HA3 -0.420 3.541 3.960 0.000 0.000 0.218 231 G C 1.307 176.216 174.900 0.016 0.000 1.195 231 G CA 1.588 46.681 45.100 -0.011 0.000 0.779 231 G HN 0.384 nan 8.290 nan 0.000 0.577 232 N N 1.034 119.743 118.700 0.015 0.000 2.084 232 N HA 0.002 4.742 4.740 0.000 0.000 0.190 232 N C 2.425 177.958 175.510 0.037 0.000 1.030 232 N CA 2.007 55.071 53.050 0.024 0.000 0.849 232 N CB -0.486 38.012 38.487 0.019 0.000 1.012 232 N HN 0.288 nan 8.380 nan 0.000 0.423 233 A N -0.054 122.795 122.820 0.048 0.000 1.902 233 A HA -0.077 4.243 4.320 0.000 0.000 0.217 233 A C 2.439 180.069 177.584 0.076 0.000 1.181 233 A CA 1.656 53.733 52.037 0.067 0.000 0.623 233 A CB -0.958 18.098 19.000 0.094 0.000 0.818 233 A HN 0.201 nan 8.150 nan 0.000 0.443 234 V N 0.773 120.739 119.914 0.087 0.000 2.343 234 V HA -0.263 3.857 4.120 0.000 0.000 0.247 234 V C 2.435 178.570 176.094 0.068 0.000 1.051 234 V CA 2.350 64.705 62.300 0.091 0.000 1.036 234 V CB -1.084 30.793 31.823 0.091 0.000 0.654 234 V HN 0.780 nan 8.190 nan 0.000 0.451 235 N N 0.284 119.021 118.700 0.061 0.000 2.084 235 N HA -0.136 4.604 4.740 0.000 0.000 0.190 235 N C 1.674 177.209 175.510 0.042 0.000 1.030 235 N CA 1.588 54.675 53.050 0.061 0.000 0.849 235 N CB -0.269 38.249 38.487 0.053 0.000 1.012 235 N HN 0.441 nan 8.380 nan 0.000 0.423 236 L N -0.363 120.878 121.223 0.031 0.000 2.141 236 L HA -0.047 4.293 4.340 0.000 0.000 0.209 236 L C 2.426 179.288 176.870 -0.013 0.000 1.094 236 L CA 1.069 55.917 54.840 0.013 0.000 0.763 236 L CB -0.658 41.411 42.059 0.017 0.000 0.908 236 L HN 0.248 nan 8.230 nan 0.000 0.437 237 A N -0.134 122.680 122.820 -0.011 0.000 1.902 237 A HA -0.130 4.190 4.320 0.000 0.000 0.217 237 A C 2.355 179.889 177.584 -0.083 0.000 1.181 237 A CA 1.587 53.581 52.037 -0.073 0.000 0.623 237 A CB -0.742 18.247 19.000 -0.018 0.000 0.818 237 A HN 0.176 nan 8.150 nan 0.000 0.443 238 V N 0.261 120.171 119.914 -0.006 0.000 2.343 238 V HA -0.268 3.853 4.120 0.000 0.000 0.247 238 V C 2.575 178.682 176.094 0.021 0.000 1.051 238 V CA 2.001 64.322 62.300 0.035 0.000 1.036 238 V CB -0.768 31.125 31.823 0.115 0.000 0.654 238 V HN 0.573 nan 8.190 nan 0.000 0.451 239 L N -0.187 121.043 121.223 0.011 0.000 2.046 239 L HA -0.212 4.128 4.340 0.000 0.000 0.208 239 L C 2.579 179.433 176.870 -0.026 0.000 1.077 239 L CA 2.047 56.889 54.840 0.004 0.000 0.747 239 L CB -0.675 41.387 42.059 0.005 0.000 0.896 239 L HN 0.327 nan 8.230 nan 0.000 0.432 240 K N 0.850 121.208 120.400 -0.068 0.000 2.057 240 K HA -0.174 4.146 4.320 0.000 0.000 0.207 240 K C 2.148 178.675 176.600 -0.121 0.000 1.049 240 K CA 1.311 57.533 56.287 -0.109 0.000 0.931 240 K CB -0.097 32.289 32.500 -0.191 0.000 0.714 240 K HN 0.215 nan 8.250 nan 0.000 0.440 241 L N 1.016 122.152 121.223 -0.145 0.000 2.131 241 L HA -0.180 4.160 4.340 0.000 0.000 0.210 241 L C 2.371 179.229 176.870 -0.019 0.000 1.092 241 L CA 1.086 55.867 54.840 -0.098 0.000 0.759 241 L CB -0.565 41.440 42.059 -0.090 0.000 0.903 241 L HN 0.343 nan 8.230 nan 0.000 0.435 242 N N 0.490 119.193 118.700 0.005 0.000 2.135 242 N HA -0.183 4.557 4.740 0.000 0.000 0.186 242 N C 1.726 177.246 175.510 0.016 0.000 1.027 242 N CA 1.364 54.434 53.050 0.032 0.000 0.849 242 N CB 0.059 38.573 38.487 0.045 0.000 1.002 242 N HN 0.257 nan 8.380 nan 0.000 0.425 243 E N -0.314 119.887 120.200 0.001 0.000 2.265 243 E HA -0.126 4.224 4.350 0.000 0.000 0.196 243 E C 1.348 177.948 176.600 0.001 0.000 0.996 243 E CA 0.690 57.090 56.400 -0.000 0.000 0.832 243 E CB -0.005 29.692 29.700 -0.007 0.000 0.756 243 E HN 0.548 nan 8.360 nan 0.000 0.491 244 Q N -0.903 118.894 119.800 -0.004 0.000 2.403 244 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 244 Q C 0.954 176.963 176.000 0.015 0.000 0.932 244 Q CA 0.375 56.180 55.803 0.004 0.000 0.945 244 Q CB 0.910 29.646 28.738 -0.002 0.000 1.045 244 Q HN 0.384 nan 8.270 nan 0.000 0.511 245 G N 1.215 110.027 108.800 0.020 0.000 2.162 245 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 245 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 245 G C 0.558 175.483 174.900 0.041 0.000 0.976 245 G CA 0.514 45.633 45.100 0.031 0.000 0.655 245 G HN 0.439 nan 8.290 nan 0.000 0.533 246 L N -0.015 121.229 121.223 0.034 0.000 2.093 246 L HA 0.185 4.525 4.340 0.000 0.000 0.208 246 L C 2.854 179.756 176.870 0.054 0.000 1.085 246 L CA 1.755 56.617 54.840 0.036 0.000 0.755 246 L CB -0.202 41.868 42.059 0.018 0.000 0.904 246 L HN 0.403 nan 8.230 nan 0.000 0.435 247 L N -0.603 120.665 121.223 0.075 0.000 2.083 247 L HA -0.221 4.119 4.340 0.000 0.000 0.209 247 L C 2.167 179.152 176.870 0.190 0.000 1.083 247 L CA 1.152 56.082 54.840 0.150 0.000 0.752 247 L CB -0.846 41.331 42.059 0.197 0.000 0.899 247 L HN 0.321 nan 8.230 nan 0.000 0.433 248 D N 0.143 120.619 120.400 0.128 0.000 2.144 248 D HA -0.184 4.456 4.640 0.000 0.000 0.200 248 D C 2.100 178.481 176.300 0.135 0.000 0.978 248 D CA 1.058 55.128 54.000 0.117 0.000 0.833 248 D CB 0.011 40.856 40.800 0.075 0.000 0.961 248 D HN 0.265 nan 8.370 nan 0.000 0.470 249 K N 0.750 121.217 120.400 0.112 0.000 2.057 249 K HA -0.079 4.241 4.320 0.000 0.000 0.207 249 K C 2.295 178.981 176.600 0.142 0.000 1.049 249 K CA 0.630 56.979 56.287 0.102 0.000 0.931 249 K CB -0.090 32.450 32.500 0.067 0.000 0.714 249 K HN 0.084 nan 8.250 nan 0.000 0.440 250 L N 0.800 122.124 121.223 0.167 0.000 2.093 250 L HA -0.170 4.171 4.340 0.000 0.000 0.208 250 L C 2.669 179.861 176.870 0.538 0.000 1.085 250 L CA 1.278 56.270 54.840 0.254 0.000 0.755 250 L CB -0.345 41.705 42.059 -0.015 0.000 0.904 250 L HN 0.262 nan 8.230 nan 0.000 0.435 251 K N 0.105 120.799 120.400 0.491 0.000 2.057 251 K HA -0.151 4.169 4.320 0.000 0.000 0.206 251 K C 1.924 178.742 176.600 0.364 0.000 1.050 251 K CA 1.177 57.686 56.287 0.370 0.000 0.935 251 K CB 0.094 32.577 32.500 -0.029 0.000 0.715 251 K HN 0.267 nan 8.250 nan 0.000 0.439 252 N N 1.297 120.173 118.700 0.294 0.000 2.166 252 N HA -0.189 4.551 4.740 0.000 0.000 0.186 252 N C 1.607 177.252 175.510 0.226 0.000 1.019 252 N CA 1.075 54.312 53.050 0.313 0.000 0.856 252 N CB -0.115 38.513 38.487 0.235 0.000 0.993 252 N HN 0.290 nan 8.380 nan 0.000 0.426 253 K N -0.029 120.456 120.400 0.141 0.000 2.032 253 K HA -0.147 4.173 4.320 0.000 0.000 0.209 253 K C 1.411 177.882 176.600 -0.215 0.000 1.048 253 K CA 1.367 57.592 56.287 -0.104 0.000 0.927 253 K CB -0.149 32.199 32.500 -0.252 0.000 0.712 253 K HN 0.185 nan 8.250 nan 0.000 0.441 254 W N -1.193 120.270 121.300 0.270 0.000 3.077 254 W HA 0.101 4.761 4.660 0.000 0.000 0.266 254 W C 1.738 178.282 176.519 0.043 0.000 1.300 254 W CA -0.691 56.748 57.345 0.157 0.000 1.586 254 W CB 0.181 29.726 29.460 0.141 0.000 1.103 254 W HN 0.198 nan 8.180 nan 0.000 0.652 255 W N -2.435 118.857 121.300 -0.014 0.000 2.850 255 W HA 0.007 4.667 4.660 0.000 0.000 0.260 255 W C 1.212 177.446 176.519 -0.475 0.000 1.129 255 W CA 0.658 57.794 57.345 -0.348 0.000 1.587 255 W CB -0.436 28.457 29.460 -0.944 0.000 1.041 255 W HN -0.126 nan 8.180 nan 0.000 0.614 256 Y N -0.072 120.441 120.300 0.355 0.000 2.581 256 Y HA 0.071 4.621 4.550 0.000 0.000 0.271 256 Y C 1.885 177.849 175.900 0.107 0.000 1.100 256 Y CA -0.122 58.095 58.100 0.195 0.000 1.281 256 Y CB -1.037 37.525 38.460 0.170 0.000 1.237 256 Y HN -0.258 nan 8.280 nan 0.000 0.514 257 D N 0.846 121.367 120.400 0.202 0.000 2.158 257 D HA -0.136 4.504 4.640 0.000 0.000 0.197 257 D C 1.041 177.374 176.300 0.055 0.000 0.995 257 D CA 1.470 55.528 54.000 0.096 0.000 0.846 257 D CB -0.015 40.799 40.800 0.022 0.000 0.941 257 D HN 0.127 nan 8.370 nan 0.000 0.456 258 K N 0.654 121.077 120.400 0.039 0.000 2.699 258 K HA 0.275 4.596 4.320 0.000 0.000 0.210 258 K C 0.380 177.004 176.600 0.039 0.000 1.076 258 K CA -0.274 56.025 56.287 0.020 0.000 1.109 258 K CB 0.774 33.263 32.500 -0.019 0.000 0.862 258 K HN -0.023 nan 8.250 nan 0.000 0.470 259 G N 0.847 109.693 108.800 0.077 0.000 2.414 259 G HA2 -0.068 3.892 3.960 0.000 0.000 0.236 259 G HA3 -0.068 3.892 3.960 0.000 0.000 0.236 259 G C 0.299 175.220 174.900 0.035 0.000 1.293 259 G CA -0.145 44.997 45.100 0.071 0.000 0.869 259 G HN 0.273 nan 8.290 nan 0.000 0.556 260 E N 0.275 120.478 120.200 0.005 0.000 2.476 260 E HA 0.073 4.423 4.350 0.000 0.000 0.196 260 E C 0.519 177.122 176.600 0.005 0.000 1.029 260 E CA -0.131 56.269 56.400 -0.000 0.000 0.896 260 E CB 0.485 30.173 29.700 -0.020 0.000 1.012 260 E HN 0.375 nan 8.360 nan 0.000 0.475 261 c N 1.180 119.790 118.600 0.017 0.000 2.638 261 c HA 0.529 5.099 4.570 0.000 0.000 0.282 261 c C 0.973 175.079 174.090 0.027 0.000 1.473 261 c CA -0.254 56.086 56.329 0.019 0.000 1.781 261 c CB -0.952 41.570 42.510 0.019 0.000 2.780 261 c HN 0.568 nan 8.230 nan 0.000 0.531 262 G N 0.000 108.817 108.800 0.028 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.116 45.100 0.026 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925