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 3h6t_1_C 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 KWWYDKGEcG S 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 0.000 175.521 175.510 0.018 0.000 1.280 3 N CA 0.000 53.064 53.050 0.023 0.000 0.885 3 N CB 0.000 38.494 38.487 0.012 0.000 1.341 4 K N 1.742 122.146 120.400 0.007 0.000 2.156 4 K HA 0.368 4.688 4.320 0.000 0.000 0.254 4 K C -0.922 175.678 176.600 0.001 0.000 0.950 4 K CA -0.181 56.106 56.287 -0.000 0.000 0.849 4 K CB 1.669 34.160 32.500 -0.015 0.000 1.100 4 K HN 0.110 nan 8.250 nan 0.000 0.434 5 T N 2.066 116.624 114.554 0.008 0.000 2.928 5 T HA 0.052 4.402 4.350 0.000 0.000 0.305 5 T C -0.157 174.534 174.700 -0.015 0.000 1.035 5 T CA -0.350 61.764 62.100 0.022 0.000 1.145 5 T CB 0.516 69.397 68.868 0.020 0.000 0.963 5 T HN 0.252 nan 8.240 nan 0.000 0.545 6 V N 4.900 124.796 119.914 -0.030 0.000 2.488 6 V HA 0.131 4.251 4.120 0.000 0.000 0.277 6 V C 0.462 176.538 176.094 -0.030 0.000 1.046 6 V CA -0.572 61.644 62.300 -0.140 0.000 0.986 6 V CB 1.122 32.655 31.823 -0.483 0.000 0.989 6 V HN 0.653 nan 8.190 nan 0.000 0.475 7 V N 6.466 126.348 119.914 -0.054 0.000 2.408 7 V HA 0.203 4.323 4.120 0.000 0.000 0.267 7 V C 0.134 176.215 176.094 -0.022 0.000 1.047 7 V CA -0.247 62.044 62.300 -0.016 0.000 0.937 7 V CB 1.294 33.101 31.823 -0.028 0.000 0.999 7 V HN 0.618 nan 8.190 nan 0.000 0.472 8 V N 4.512 124.443 119.914 0.029 0.000 2.328 8 V HA 0.299 4.419 4.120 0.000 0.000 0.278 8 V C 0.482 176.565 176.094 -0.017 0.000 1.021 8 V CA -0.232 62.076 62.300 0.013 0.000 0.838 8 V CB 1.618 33.490 31.823 0.081 0.000 0.999 8 V HN 0.904 nan 8.190 nan 0.000 0.447 9 T N 4.034 118.559 114.554 -0.049 0.000 2.856 9 T HA 0.556 4.906 4.350 0.000 0.000 0.292 9 T C -0.108 174.536 174.700 -0.093 0.000 0.980 9 T CA 0.215 62.273 62.100 -0.069 0.000 1.091 9 T CB 1.124 69.951 68.868 -0.069 0.000 0.936 9 T HN 0.900 nan 8.240 nan 0.000 0.503 10 T N 3.611 118.087 114.554 -0.130 0.000 2.681 10 T HA 0.698 5.048 4.350 0.000 0.000 0.296 10 T C -1.664 172.908 174.700 -0.213 0.000 1.157 10 T CA -0.686 61.317 62.100 -0.163 0.000 1.025 10 T CB 1.135 69.905 68.868 -0.164 0.000 1.441 10 T HN 0.666 nan 8.240 nan 0.000 0.504 11 I N 1.300 121.722 120.570 -0.246 0.000 2.769 11 I HA 0.530 4.700 4.170 0.000 0.000 0.298 11 I C -1.216 174.773 176.117 -0.214 0.000 1.128 11 I CA -1.279 59.857 61.300 -0.273 0.000 1.031 11 I CB 1.788 39.515 38.000 -0.455 0.000 1.235 11 I HN 0.568 nan 8.210 nan 0.000 0.423 12 L N 6.055 127.174 121.223 -0.174 0.000 2.433 12 L HA 0.299 4.639 4.340 0.000 0.000 0.284 12 L C -0.663 176.170 176.870 -0.062 0.000 1.120 12 L CA 0.378 55.148 54.840 -0.117 0.000 0.879 12 L CB -0.044 41.965 42.059 -0.084 0.000 1.232 12 L HN 0.471 nan 8.230 nan 0.000 0.454 13 E N 2.066 122.246 120.200 -0.033 0.000 2.313 13 E HA 0.272 4.622 4.350 0.000 0.000 0.280 13 E C -1.095 175.516 176.600 0.019 0.000 0.898 13 E CA -0.369 56.061 56.400 0.049 0.000 0.803 13 E CB 1.461 31.239 29.700 0.130 0.000 1.286 13 E HN 0.338 nan 8.360 nan 0.000 0.401 14 S N 5.714 121.368 115.700 -0.077 0.000 2.549 14 S HA 0.254 4.724 4.470 0.000 0.000 0.279 14 S C -1.885 172.311 174.600 -0.674 0.000 1.321 14 S CA -0.697 57.296 58.200 -0.346 0.000 1.054 14 S CB 0.870 63.926 63.200 -0.239 0.000 0.899 14 S HN 0.508 nan 8.310 nan 0.000 0.497 15 P HA 0.237 nan 4.420 nan 0.000 0.262 15 P C -0.228 176.500 177.300 -0.952 0.000 1.651 15 P CA -0.143 62.262 63.100 -1.159 0.000 1.119 15 P CB 0.006 30.774 31.700 -1.552 0.000 1.552 16 Y N 0.088 120.118 120.300 -0.450 0.000 2.176 16 Y HA 0.029 4.580 4.550 0.000 0.000 0.291 16 Y C 1.417 177.132 175.900 -0.307 0.000 1.122 16 Y CA 1.055 59.001 58.100 -0.257 0.000 1.128 16 Y CB -0.138 38.258 38.460 -0.107 0.000 1.005 16 Y HN -0.237 nan 8.280 nan 0.000 0.509 17 V N 1.343 121.186 119.914 -0.117 0.000 2.612 17 V HA 0.381 4.502 4.120 0.000 0.000 0.301 17 V C -0.648 175.364 176.094 -0.135 0.000 1.059 17 V CA -0.891 61.314 62.300 -0.159 0.000 0.886 17 V CB 1.643 33.363 31.823 -0.172 0.000 1.007 17 V HN 0.100 nan 8.190 nan 0.000 0.426 18 M N 4.259 123.802 119.600 -0.096 0.000 2.575 18 M HA 0.647 5.127 4.480 0.000 0.000 0.284 18 M C -0.938 175.406 176.300 0.072 0.000 1.253 18 M CA -0.613 54.669 55.300 -0.032 0.000 0.861 18 M CB 2.747 35.311 32.600 -0.061 0.000 1.733 18 M HN 0.393 nan 8.290 nan 0.000 0.462 19 M N 1.525 121.139 119.600 0.024 0.000 2.216 19 M HA 0.359 4.839 4.480 0.000 0.000 0.356 19 M C -0.312 176.002 176.300 0.023 0.000 1.205 19 M CA -0.325 54.941 55.300 -0.058 0.000 1.122 19 M CB 0.862 33.186 32.600 -0.460 0.000 1.571 19 M HN 0.477 nan 8.290 nan 0.000 0.464 20 K N 1.975 122.427 120.400 0.087 0.000 2.380 20 K HA -0.003 4.318 4.320 0.000 0.000 0.267 20 K C 0.995 177.742 176.600 0.245 0.000 0.990 20 K CA -0.029 56.344 56.287 0.144 0.000 0.946 20 K CB 0.627 33.193 32.500 0.109 0.000 0.937 20 K HN 0.582 nan 8.250 nan 0.000 0.491 21 K N 1.038 121.536 120.400 0.165 0.000 2.360 21 K HA -0.160 4.160 4.320 0.000 0.000 0.201 21 K C 0.562 177.202 176.600 0.066 0.000 1.046 21 K CA 1.532 57.904 56.287 0.142 0.000 0.940 21 K CB -0.147 32.403 32.500 0.083 0.000 0.748 21 K HN 0.515 nan 8.250 nan 0.000 0.465 22 N N 1.158 119.880 118.700 0.037 0.000 2.416 22 N HA -0.032 4.708 4.740 0.000 0.000 0.267 22 N C 0.903 176.346 175.510 -0.113 0.000 1.294 22 N CA -0.362 52.644 53.050 -0.073 0.000 0.891 22 N CB -0.447 38.019 38.487 -0.034 0.000 1.238 22 N HN 0.407 nan 8.380 nan 0.000 0.508 23 H N -0.162 118.883 119.070 -0.041 0.000 2.457 23 H HA -0.019 4.537 4.556 0.000 0.000 0.297 23 H C 0.919 176.200 175.328 -0.078 0.000 1.092 23 H CA 0.945 56.943 56.048 -0.084 0.000 1.309 23 H CB -0.064 29.632 29.762 -0.110 0.000 1.382 23 H HN 0.326 nan 8.280 nan 0.000 0.535 24 E N 0.613 120.522 120.200 -0.485 0.000 2.160 24 E HA -0.095 4.255 4.350 0.000 0.000 0.195 24 E C 1.614 178.140 176.600 -0.124 0.000 0.991 24 E CA 0.994 57.242 56.400 -0.253 0.000 0.810 24 E CB 0.049 29.581 29.700 -0.281 0.000 0.742 24 E HN 0.489 nan 8.360 nan 0.000 0.466 25 M N 0.594 120.124 119.600 -0.117 0.000 2.453 25 M HA 0.178 4.658 4.480 0.000 0.000 0.239 25 M C -0.225 176.043 176.300 -0.054 0.000 1.151 25 M CA 0.156 55.413 55.300 -0.071 0.000 0.989 25 M CB 0.390 32.952 32.600 -0.063 0.000 1.548 25 M HN -0.030 nan 8.290 nan 0.000 0.479 26 L N -0.458 120.731 121.223 -0.057 0.000 2.286 26 L HA 0.572 4.912 4.340 0.000 0.000 0.265 26 L C -0.215 176.617 176.870 -0.062 0.000 1.012 26 L CA -0.850 53.959 54.840 -0.053 0.000 0.818 26 L CB 1.885 43.912 42.059 -0.054 0.000 1.337 26 L HN 0.054 nan 8.230 nan 0.000 0.438 27 E N -0.592 119.570 120.200 -0.063 0.000 2.393 27 E HA 0.548 4.898 4.350 0.000 0.000 0.273 27 E C -0.188 176.371 176.600 -0.067 0.000 0.918 27 E CA -0.321 56.042 56.400 -0.061 0.000 0.773 27 E CB 2.320 31.997 29.700 -0.039 0.000 1.275 27 E HN 0.772 nan 8.360 nan 0.000 0.451 28 G N 2.031 110.801 108.800 -0.050 0.000 2.596 28 G HA2 -0.371 3.589 3.960 0.000 0.000 0.295 28 G HA3 -0.371 3.589 3.960 0.000 0.000 0.295 28 G C 0.535 175.428 174.900 -0.011 0.000 1.240 28 G CA 0.522 45.607 45.100 -0.025 0.000 0.985 28 G HN 0.610 nan 8.290 nan 0.000 0.555 29 N N 1.715 120.421 118.700 0.009 0.000 2.381 29 N HA -0.025 4.715 4.740 0.000 0.000 0.182 29 N C 2.109 177.653 175.510 0.057 0.000 1.025 29 N CA 1.562 54.671 53.050 0.097 0.000 0.888 29 N CB -0.310 38.183 38.487 0.010 0.000 0.965 29 N HN 0.889 nan 8.380 nan 0.000 0.438 30 E N 1.401 121.586 120.200 -0.025 0.000 2.409 30 E HA -0.105 4.245 4.350 0.000 0.000 0.198 30 E C 1.397 177.942 176.600 -0.092 0.000 1.024 30 E CA 0.501 56.883 56.400 -0.030 0.000 0.861 30 E CB -0.022 29.661 29.700 -0.029 0.000 0.788 30 E HN 0.256 nan 8.360 nan 0.000 0.521 31 R N -0.452 119.890 120.500 -0.265 0.000 2.189 31 R HA -0.002 4.338 4.340 0.000 0.000 0.218 31 R C 0.033 176.065 176.300 -0.445 0.000 1.074 31 R CA 0.786 56.630 56.100 -0.426 0.000 0.991 31 R CB -0.038 29.805 30.300 -0.761 0.000 0.883 31 R HN 0.207 nan 8.270 nan 0.000 0.457 32 Y N 0.454 120.768 120.300 0.023 0.000 2.496 32 Y HA 0.314 4.864 4.550 0.000 0.000 0.331 32 Y C 0.231 176.139 175.900 0.013 0.000 1.140 32 Y CA -1.464 56.635 58.100 -0.001 0.000 1.166 32 Y CB 1.082 39.531 38.460 -0.019 0.000 1.249 32 Y HN 0.000 nan 8.280 nan 0.000 0.479 33 E N 0.119 120.410 120.200 0.152 0.000 2.413 33 E HA 0.798 5.148 4.350 0.000 0.000 0.277 33 E C -0.789 175.678 176.600 -0.221 0.000 0.958 33 E CA -1.115 55.334 56.400 0.081 0.000 0.779 33 E CB 2.553 32.380 29.700 0.210 0.000 1.278 33 E HN 0.936 nan 8.360 nan 0.000 0.456 34 G N 0.235 108.672 108.800 -0.605 0.000 2.339 34 G HA2 -0.134 3.826 3.960 0.000 0.000 0.381 34 G HA3 -0.134 3.826 3.960 0.000 0.000 0.381 34 G C -0.496 173.672 174.900 -1.220 0.000 1.400 34 G CA -0.317 43.860 45.100 -1.538 0.000 1.002 34 G HN 0.644 nan 8.290 nan 0.000 0.633 35 Y N 0.010 119.362 120.300 -1.579 0.000 2.040 35 Y HA -0.253 4.297 4.550 0.000 0.000 0.275 35 Y C 3.075 178.865 175.900 -0.183 0.000 1.171 35 Y CA 3.338 61.073 58.100 -0.609 0.000 1.123 35 Y CB -0.534 37.803 38.460 -0.205 0.000 0.963 35 Y HN 0.604 nan 8.280 nan 0.000 0.493 36 C N -1.081 118.276 119.300 0.095 0.000 2.435 36 C HA -0.110 4.350 4.460 0.000 0.000 0.279 36 C C 2.797 177.728 174.990 -0.098 0.000 1.321 36 C CA 0.830 59.868 59.018 0.032 0.000 1.752 36 C CB -1.225 26.578 27.740 0.105 0.000 1.959 36 C HN 0.535 nan 8.230 nan 0.000 0.500 37 V N 1.349 121.198 119.914 -0.110 0.000 2.295 37 V HA -0.216 3.905 4.120 0.000 0.000 0.246 37 V C 2.141 178.223 176.094 -0.020 0.000 1.049 37 V CA 2.276 64.557 62.300 -0.032 0.000 1.024 37 V CB -0.671 31.152 31.823 -0.000 0.000 0.648 37 V HN 0.468 nan 8.190 nan 0.000 0.447 38 D N -0.170 120.203 120.400 -0.045 0.000 2.117 38 D HA -0.140 4.500 4.640 0.000 0.000 0.197 38 D C 1.967 178.200 176.300 -0.112 0.000 0.987 38 D CA 1.079 55.071 54.000 -0.013 0.000 0.829 38 D CB -0.326 40.519 40.800 0.075 0.000 0.961 38 D HN 0.333 nan 8.370 nan 0.000 0.460 39 L N 1.067 122.146 121.223 -0.239 0.000 2.046 39 L HA -0.081 4.259 4.340 0.000 0.000 0.208 39 L C 2.140 178.876 176.870 -0.224 0.000 1.077 39 L CA 1.762 56.434 54.840 -0.279 0.000 0.747 39 L CB -0.857 40.952 42.059 -0.417 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.444 122.245 122.820 -0.219 0.000 1.908 40 A HA -0.159 4.161 4.320 0.000 0.000 0.218 40 A C 2.471 179.815 177.584 -0.399 0.000 1.181 40 A CA 2.022 53.872 52.037 -0.312 0.000 0.627 40 A CB -1.239 17.585 19.000 -0.293 0.000 0.818 40 A HN 0.592 nan 8.150 nan 0.000 0.445 41 A N -0.544 122.169 122.820 -0.178 0.000 1.908 41 A HA -0.176 4.144 4.320 0.000 0.000 0.218 41 A C 1.997 179.512 177.584 -0.115 0.000 1.181 41 A CA 1.772 53.779 52.037 -0.050 0.000 0.627 41 A CB -0.437 18.607 19.000 0.073 0.000 0.818 41 A HN 0.492 nan 8.150 nan 0.000 0.445 42 E N -0.083 120.061 120.200 -0.094 0.000 2.047 42 E HA -0.138 4.212 4.350 0.000 0.000 0.191 42 E C 2.123 178.715 176.600 -0.013 0.000 0.987 42 E CA 0.980 57.370 56.400 -0.017 0.000 0.799 42 E CB -0.400 29.313 29.700 0.021 0.000 0.752 42 E HN 0.557 nan 8.360 nan 0.000 0.449 43 I N 1.256 121.751 120.570 -0.124 0.000 2.163 43 I HA -0.250 3.920 4.170 0.000 0.000 0.243 43 I C 2.473 178.355 176.117 -0.392 0.000 1.085 43 I CA 1.226 62.432 61.300 -0.156 0.000 1.347 43 I CB -1.450 36.466 38.000 -0.139 0.000 1.044 43 I HN -0.039 nan 8.210 nan 0.000 0.408 44 A N 0.667 123.105 122.820 -0.636 0.000 1.902 44 A HA -0.260 4.060 4.320 0.000 0.000 0.217 44 A C 2.481 179.640 177.584 -0.709 0.000 1.181 44 A CA 2.014 53.343 52.037 -1.180 0.000 0.623 44 A CB -0.588 17.956 19.000 -0.759 0.000 0.818 44 A HN 0.412 nan 8.150 nan 0.000 0.443 45 K N -1.253 118.916 120.400 -0.385 0.000 2.025 45 K HA -0.187 4.133 4.320 0.000 0.000 0.207 45 K C 1.854 178.245 176.600 -0.349 0.000 1.049 45 K CA 1.467 57.561 56.287 -0.321 0.000 0.933 45 K CB -0.298 32.011 32.500 -0.318 0.000 0.714 45 K HN 0.643 nan 8.250 nan 0.000 0.438 46 H N -0.978 117.975 119.070 -0.195 0.000 2.524 46 H HA -0.019 4.537 4.556 0.000 0.000 0.282 46 H C 1.593 176.844 175.328 -0.128 0.000 1.016 46 H CA 0.999 56.969 56.048 -0.131 0.000 1.270 46 H CB 0.184 29.885 29.762 -0.101 0.000 1.394 46 H HN 0.305 nan 8.280 nan 0.000 0.568 47 C N -0.392 118.829 119.300 -0.133 0.000 3.070 47 C HA 0.302 4.762 4.460 0.000 0.000 0.280 47 C C 1.523 176.478 174.990 -0.059 0.000 1.264 47 C CA 0.403 59.382 59.018 -0.066 0.000 1.690 47 C CB -0.308 27.427 27.740 -0.009 0.000 2.049 47 C HN 0.745 nan 8.230 nan 0.000 0.636 48 G N 2.181 110.877 108.800 -0.173 0.000 2.333 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.296 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.296 48 G C -0.399 174.530 174.900 0.048 0.000 1.059 48 G CA 0.639 45.695 45.100 -0.074 0.000 1.050 48 G HN 0.786 nan 8.290 nan 0.000 0.508 49 F N -2.001 117.973 119.950 0.040 0.000 2.613 49 F HA 0.860 5.388 4.527 0.000 0.000 0.314 49 F C -0.285 175.594 175.800 0.131 0.000 1.075 49 F CA -2.678 55.360 58.000 0.063 0.000 0.945 49 F CB 1.204 40.234 39.000 0.049 0.000 1.310 49 F HN 0.027 nan 8.300 nan 0.000 0.467 50 K N 1.725 122.404 120.400 0.465 0.000 2.110 50 K HA 0.498 4.818 4.320 0.000 0.000 0.263 50 K C -1.530 175.352 176.600 0.470 0.000 0.975 50 K CA -0.713 55.787 56.287 0.356 0.000 0.895 50 K CB 1.710 34.295 32.500 0.142 0.000 1.060 50 K HN 0.814 nan 8.250 nan 0.000 0.448 51 Y N -1.069 119.356 120.300 0.208 0.000 2.638 51 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 51 Y C -1.179 174.772 175.900 0.085 0.000 1.084 51 Y CA -1.682 56.508 58.100 0.150 0.000 1.068 51 Y CB 1.146 39.754 38.460 0.247 0.000 1.294 51 Y HN 0.302 nan 8.280 nan 0.000 0.480 52 K N 1.873 122.343 120.400 0.116 0.000 2.502 52 K HA 0.515 4.835 4.320 0.000 0.000 0.254 52 K C -1.944 174.734 176.600 0.130 0.000 0.947 52 K CA -0.528 55.779 56.287 0.033 0.000 0.834 52 K CB 0.909 33.422 32.500 0.021 0.000 1.112 52 K HN 0.864 nan 8.250 nan 0.000 0.427 53 L N 3.672 124.982 121.223 0.144 0.000 2.360 53 L HA 0.358 4.698 4.340 0.000 0.000 0.276 53 L C -0.246 176.655 176.870 0.052 0.000 1.121 53 L CA -0.025 54.889 54.840 0.122 0.000 0.845 53 L CB 1.225 43.363 42.059 0.132 0.000 1.143 53 L HN 0.658 nan 8.230 nan 0.000 0.452 54 T N 4.100 118.645 114.554 -0.015 0.000 2.879 54 T HA 0.446 4.796 4.350 0.000 0.000 0.290 54 T C -0.146 174.496 174.700 -0.097 0.000 0.993 54 T CA -0.529 61.554 62.100 -0.028 0.000 0.975 54 T CB 1.461 70.325 68.868 -0.007 0.000 0.981 54 T HN 0.147 nan 8.240 nan 0.000 0.439 55 I N 3.176 123.677 120.570 -0.115 0.000 2.471 55 I HA 0.138 4.308 4.170 0.000 0.000 0.286 55 I C 1.059 177.123 176.117 -0.089 0.000 1.079 55 I CA -0.707 60.506 61.300 -0.145 0.000 1.398 55 I CB 0.619 38.536 38.000 -0.139 0.000 1.403 55 I HN 0.373 nan 8.210 nan 0.000 0.530 56 V N 7.961 127.812 119.914 -0.104 0.000 2.584 56 V HA 0.018 4.138 4.120 0.000 0.000 0.303 56 V C 1.679 177.744 176.094 -0.047 0.000 1.035 56 V CA 0.973 63.228 62.300 -0.074 0.000 1.172 56 V CB 0.777 32.541 31.823 -0.097 0.000 0.896 56 V HN 1.048 nan 8.190 nan 0.000 0.486 57 G N 5.408 114.195 108.800 -0.022 0.000 2.599 57 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 57 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 57 G C 0.854 175.751 174.900 -0.005 0.000 1.193 57 G CA 1.090 46.185 45.100 -0.008 0.000 0.778 57 G HN 1.060 nan 8.290 nan 0.000 0.589 58 D N -0.259 120.141 120.400 0.001 0.000 2.336 58 D HA 0.259 4.899 4.640 0.000 0.000 0.229 58 D C 1.683 177.984 176.300 0.003 0.000 1.061 58 D CA 0.583 54.589 54.000 0.009 0.000 0.875 58 D CB -0.742 40.074 40.800 0.026 0.000 0.904 58 D HN 0.628 nan 8.370 nan 0.000 0.525 59 G N 0.197 108.982 108.800 -0.024 0.000 2.233 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.270 59 G HA3 -0.334 3.626 3.960 0.000 0.000 0.270 59 G C 0.095 174.968 174.900 -0.044 0.000 1.011 59 G CA 0.559 45.632 45.100 -0.044 0.000 0.762 59 G HN 0.489 nan 8.290 nan 0.000 0.511 60 K N -1.628 118.754 120.400 -0.031 0.000 2.221 60 K HA 0.570 4.891 4.320 0.000 0.000 0.243 60 K C 0.507 177.086 176.600 -0.035 0.000 0.968 60 K CA -1.004 55.300 56.287 0.029 0.000 0.846 60 K CB 1.220 33.776 32.500 0.093 0.000 1.141 60 K HN 0.008 nan 8.250 nan 0.000 0.434 61 Y N 0.398 120.730 120.300 0.053 0.000 2.201 61 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 61 Y C 1.153 177.108 175.900 0.092 0.000 1.119 61 Y CA 1.059 59.189 58.100 0.050 0.000 1.127 61 Y CB 0.507 38.995 38.460 0.046 0.000 1.019 61 Y HN 0.846 nan 8.280 nan 0.000 0.514 62 G N -0.665 108.316 108.800 0.301 0.000 2.177 62 G HA2 0.491 4.451 3.960 0.000 0.000 0.202 62 G HA3 0.491 4.451 3.960 0.000 0.000 0.202 62 G C -1.682 173.443 174.900 0.375 0.000 1.581 62 G CA -0.473 44.818 45.100 0.320 0.000 0.983 62 G HN 0.438 nan 8.290 nan 0.000 0.689 63 A N 2.476 125.480 122.820 0.306 0.000 2.594 63 A HA 0.944 5.264 4.320 0.000 0.000 0.291 63 A C -0.421 177.006 177.584 -0.263 0.000 1.105 63 A CA -0.826 51.258 52.037 0.078 0.000 0.694 63 A CB 1.907 20.921 19.000 0.023 0.000 1.291 63 A HN 0.950 nan 8.150 nan 0.000 0.410 64 R N 1.393 121.473 120.500 -0.701 0.000 2.295 64 R HA 0.211 4.551 4.340 0.000 0.000 0.324 64 R C -1.145 174.897 176.300 -0.430 0.000 0.968 64 R CA -0.495 55.056 56.100 -0.914 0.000 0.837 64 R CB 0.891 30.287 30.300 -1.506 0.000 1.133 64 R HN 0.893 nan 8.270 nan 0.000 0.450 65 D N 3.425 123.653 120.400 -0.287 0.000 2.434 65 D HA -0.030 4.610 4.640 0.000 0.000 0.252 65 D C 0.771 176.976 176.300 -0.158 0.000 1.185 65 D CA 0.255 54.158 54.000 -0.161 0.000 0.886 65 D CB 1.308 42.048 40.800 -0.100 0.000 1.148 65 D HN 0.676 nan 8.370 nan 0.000 0.483 66 A N 4.404 127.151 122.820 -0.121 0.000 2.125 66 A HA -0.174 4.147 4.320 0.000 0.000 0.219 66 A C 1.549 179.094 177.584 -0.066 0.000 1.156 66 A CA 1.192 53.172 52.037 -0.095 0.000 0.671 66 A CB 0.123 19.084 19.000 -0.064 0.000 0.794 66 A HN 0.618 nan 8.150 nan 0.000 0.459 67 D N -1.414 118.952 120.400 -0.056 0.000 2.431 67 D HA -0.042 4.598 4.640 0.000 0.000 0.235 67 D C 2.113 178.393 176.300 -0.034 0.000 0.980 67 D CA 1.826 55.804 54.000 -0.037 0.000 0.912 67 D CB -0.389 40.394 40.800 -0.027 0.000 1.056 67 D HN 0.579 nan 8.370 nan 0.000 0.494 68 T N -1.228 113.301 114.554 -0.041 0.000 3.067 68 T HA 0.025 4.375 4.350 0.000 0.000 0.257 68 T C 0.915 175.599 174.700 -0.027 0.000 1.105 68 T CA 0.154 62.237 62.100 -0.029 0.000 1.104 68 T CB 0.334 69.185 68.868 -0.028 0.000 0.925 68 T HN -0.155 nan 8.240 nan 0.000 0.498 69 K N 0.407 120.766 120.400 -0.067 0.000 3.341 69 K HA -0.120 4.200 4.320 0.000 0.000 0.305 69 K C -0.123 176.434 176.600 -0.073 0.000 1.270 69 K CA 0.380 56.610 56.287 -0.094 0.000 0.897 69 K CB -2.738 29.751 32.500 -0.019 0.000 1.264 69 K HN 0.567 nan 8.250 nan 0.000 0.468 70 I N 0.543 121.088 120.570 -0.042 0.000 2.428 70 I HA 0.157 4.327 4.170 0.000 0.000 0.289 70 I C 0.669 176.818 176.117 0.054 0.000 1.019 70 I CA -0.537 60.823 61.300 0.100 0.000 1.351 70 I CB 0.418 38.447 38.000 0.048 0.000 1.412 70 I HN -0.035 nan 8.210 nan 0.000 0.513 71 W N 5.817 127.284 121.300 0.277 0.000 2.381 71 W HA 0.266 4.927 4.660 0.000 0.000 0.329 71 W C 0.325 176.976 176.519 0.221 0.000 1.157 71 W CA -0.089 57.367 57.345 0.185 0.000 1.240 71 W CB 0.775 30.279 29.460 0.072 0.000 1.199 71 W HN 0.519 nan 8.180 nan 0.000 0.579 72 N N 0.820 119.738 118.700 0.364 0.000 3.100 72 N HA 0.786 5.526 4.740 0.000 0.000 0.344 72 N C 0.490 176.136 175.510 0.226 0.000 1.413 72 N CA -0.033 53.162 53.050 0.242 0.000 0.752 72 N CB -0.037 38.534 38.487 0.139 0.000 1.519 72 N HN 0.714 nan 8.380 nan 0.000 0.620 73 G N -0.623 108.262 108.800 0.142 0.000 2.641 73 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 73 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 73 G C 0.682 175.620 174.900 0.064 0.000 1.315 73 G CA 0.593 45.750 45.100 0.094 0.000 0.907 73 G HN 0.688 nan 8.290 nan 0.000 0.572 74 M N -0.604 119.003 119.600 0.012 0.000 2.159 74 M HA -0.116 4.364 4.480 0.000 0.000 0.263 74 M C 2.788 179.070 176.300 -0.030 0.000 1.063 74 M CA 2.030 57.313 55.300 -0.027 0.000 1.110 74 M CB -0.586 31.975 32.600 -0.064 0.000 1.374 74 M HN 0.384 nan 8.290 nan 0.000 0.411 75 V N 0.342 120.257 119.914 0.001 0.000 2.287 75 V HA -0.218 3.902 4.120 0.000 0.000 0.248 75 V C 2.601 178.618 176.094 -0.129 0.000 1.053 75 V CA 2.237 64.471 62.300 -0.111 0.000 1.027 75 V CB -1.730 30.039 31.823 -0.089 0.000 0.646 75 V HN 0.633 nan 8.190 nan 0.000 0.447 76 G N -0.441 108.403 108.800 0.074 0.000 2.418 76 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 76 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 76 G C 1.444 176.400 174.900 0.093 0.000 1.158 76 G CA 0.712 45.910 45.100 0.164 0.000 0.771 76 G HN 0.500 nan 8.290 nan 0.000 0.545 77 E N 0.507 120.744 120.200 0.061 0.000 2.070 77 E HA -0.131 4.219 4.350 0.000 0.000 0.197 77 E C 2.665 179.239 176.600 -0.044 0.000 1.004 77 E CA 0.818 57.235 56.400 0.029 0.000 0.805 77 E CB -0.378 29.317 29.700 -0.008 0.000 0.744 77 E HN 0.465 nan 8.360 nan 0.000 0.451 78 L N 0.307 121.455 121.223 -0.124 0.000 2.023 78 L HA -0.136 4.204 4.340 0.000 0.000 0.205 78 L C 2.668 179.392 176.870 -0.242 0.000 1.073 78 L CA 0.683 55.413 54.840 -0.182 0.000 0.745 78 L CB -0.624 41.294 42.059 -0.236 0.000 0.900 78 L HN -0.033 nan 8.230 nan 0.000 0.435 79 V N -0.918 118.768 119.914 -0.381 0.000 2.380 79 V HA -0.301 3.819 4.120 0.000 0.000 0.251 79 V C 1.649 177.409 176.094 -0.557 0.000 1.063 79 V CA 1.772 63.733 62.300 -0.566 0.000 1.055 79 V CB -0.663 30.639 31.823 -0.868 0.000 0.657 79 V HN 0.378 nan 8.190 nan 0.000 0.455 80 Y N 0.167 120.446 120.300 -0.035 0.000 2.532 80 Y HA 0.485 5.035 4.550 0.000 0.000 0.283 80 Y C 1.741 177.626 175.900 -0.025 0.000 1.181 80 Y CA -0.142 57.950 58.100 -0.014 0.000 1.256 80 Y CB -0.270 38.196 38.460 0.010 0.000 1.112 80 Y HN 0.287 nan 8.280 nan 0.000 0.521 81 G N 0.352 109.163 108.800 0.018 0.000 2.160 81 G HA2 -0.383 3.577 3.960 0.000 0.000 0.251 81 G HA3 -0.383 3.577 3.960 0.000 0.000 0.251 81 G C 1.208 176.114 174.900 0.010 0.000 1.008 81 G CA 0.737 45.838 45.100 0.002 0.000 0.724 81 G HN 0.465 nan 8.290 nan 0.000 0.514 82 K N -0.356 120.058 120.400 0.023 0.000 2.314 82 K HA 0.540 4.860 4.320 0.000 0.000 0.198 82 K C 1.295 177.887 176.600 -0.013 0.000 1.045 82 K CA 1.067 57.364 56.287 0.015 0.000 0.988 82 K CB 0.368 32.891 32.500 0.039 0.000 0.783 82 K HN 0.710 nan 8.250 nan 0.000 0.484 83 A N 0.251 123.050 122.820 -0.034 0.000 2.454 83 A HA 0.326 4.646 4.320 0.000 0.000 0.302 83 A C -0.688 176.848 177.584 -0.080 0.000 1.079 83 A CA -0.751 51.254 52.037 -0.053 0.000 0.731 83 A CB 1.190 20.156 19.000 -0.057 0.000 1.299 83 A HN -0.017 nan 8.150 nan 0.000 0.413 84 D N -0.045 120.299 120.400 -0.094 0.000 2.327 84 D HA 0.208 4.849 4.640 0.000 0.000 0.205 84 D C 0.037 176.253 176.300 -0.140 0.000 0.989 84 D CA 1.138 55.063 54.000 -0.125 0.000 0.873 84 D CB 0.749 41.455 40.800 -0.157 0.000 0.955 84 D HN 0.475 nan 8.370 nan 0.000 0.515 85 I N -0.371 120.125 120.570 -0.124 0.000 2.882 85 I HA 0.405 4.575 4.170 0.000 0.000 0.298 85 I C -2.072 173.992 176.117 -0.088 0.000 1.462 85 I CA -0.794 60.438 61.300 -0.113 0.000 1.000 85 I CB 2.135 40.066 38.000 -0.115 0.000 1.340 85 I HN -0.214 nan 8.210 nan 0.000 0.462 86 A N 7.816 130.588 122.820 -0.080 0.000 2.291 86 A HA 0.761 5.081 4.320 0.000 0.000 0.311 86 A C -1.031 176.545 177.584 -0.014 0.000 1.224 86 A CA -0.392 51.610 52.037 -0.059 0.000 0.821 86 A CB 0.531 19.488 19.000 -0.072 0.000 1.172 86 A HN 0.543 nan 8.150 nan 0.000 0.494 87 I N 2.775 123.329 120.570 -0.027 0.000 2.460 87 I HA 0.589 4.759 4.170 0.000 0.000 0.277 87 I C 0.289 176.394 176.117 -0.019 0.000 1.057 87 I CA 0.090 61.377 61.300 -0.022 0.000 1.179 87 I CB 1.001 38.953 38.000 -0.080 0.000 1.329 87 I HN 0.770 nan 8.210 nan 0.000 0.478 88 A N 7.569 130.419 122.820 0.049 0.000 2.536 88 A HA 0.718 5.038 4.320 0.000 0.000 0.293 88 A C -2.774 174.769 177.584 -0.069 0.000 1.119 88 A CA -0.908 51.111 52.037 -0.030 0.000 0.654 88 A CB 1.272 20.201 19.000 -0.119 0.000 1.291 88 A HN 0.324 nan 8.150 nan 0.000 0.439 89 P HA 0.284 nan 4.420 nan 0.000 0.226 89 P C -0.847 175.969 177.300 -0.806 0.000 1.783 89 P CA 0.166 62.481 63.100 -1.309 0.000 0.980 89 P CB -0.395 30.139 31.700 -1.943 0.000 1.967 90 L N 1.999 123.093 121.223 -0.216 0.000 2.264 90 L HA 0.338 4.678 4.340 0.000 0.000 0.289 90 L C 0.105 177.090 176.870 0.192 0.000 1.044 90 L CA 0.119 55.035 54.840 0.126 0.000 0.807 90 L CB 0.910 43.122 42.059 0.255 0.000 1.192 90 L HN -0.046 nan 8.230 nan 0.000 0.425 91 T N 6.399 121.045 114.554 0.154 0.000 2.870 91 T HA 0.344 4.694 4.350 0.000 0.000 0.300 91 T C 0.523 175.070 174.700 -0.255 0.000 0.989 91 T CA -0.019 62.101 62.100 0.032 0.000 1.139 91 T CB 0.051 68.907 68.868 -0.020 0.000 0.920 91 T HN 0.408 nan 8.240 nan 0.000 0.537 92 I N 4.542 124.777 120.570 -0.559 0.000 2.505 92 I HA 0.204 4.374 4.170 0.000 0.000 0.287 92 I C 1.106 176.907 176.117 -0.527 0.000 1.104 92 I CA -0.057 60.587 61.300 -1.094 0.000 1.387 92 I CB 0.009 37.484 38.000 -0.875 0.000 1.404 92 I HN 0.702 nan 8.210 nan 0.000 0.528 93 T N 2.752 117.093 114.554 -0.355 0.000 2.906 93 T HA 0.333 4.684 4.350 0.000 0.000 0.295 93 T C 0.467 175.166 174.700 -0.001 0.000 1.075 93 T CA -0.892 61.145 62.100 -0.105 0.000 1.005 93 T CB 1.958 70.823 68.868 -0.004 0.000 1.136 93 T HN 0.356 nan 8.240 nan 0.000 0.498 94 L N 2.661 123.891 121.223 0.011 0.000 1.989 94 L HA -0.040 4.300 4.340 0.000 0.000 0.211 94 L C 2.756 179.682 176.870 0.093 0.000 1.071 94 L CA 2.676 57.540 54.840 0.041 0.000 0.749 94 L CB -0.984 41.088 42.059 0.022 0.000 0.890 94 L HN 0.800 nan 8.230 nan 0.000 0.431 95 V N -2.389 117.601 119.914 0.128 0.000 2.469 95 V HA -0.254 3.866 4.120 0.000 0.000 0.251 95 V C 2.555 178.806 176.094 0.262 0.000 1.064 95 V CA 1.995 64.428 62.300 0.222 0.000 1.066 95 V CB -1.109 30.878 31.823 0.274 0.000 0.667 95 V HN 0.483 nan 8.190 nan 0.000 0.461 96 R N -0.106 120.517 120.500 0.205 0.000 2.075 96 R HA 0.012 4.352 4.340 0.000 0.000 0.226 96 R C 2.484 178.819 176.300 0.058 0.000 1.114 96 R CA 1.202 57.338 56.100 0.059 0.000 0.972 96 R CB -0.352 30.104 30.300 0.259 0.000 0.869 96 R HN 0.524 nan 8.270 nan 0.000 0.437 97 E N 1.046 121.372 120.200 0.212 0.000 2.267 97 E HA -0.211 4.140 4.350 0.000 0.000 0.197 97 E C 1.543 178.167 176.600 0.039 0.000 0.998 97 E CA 1.120 57.624 56.400 0.173 0.000 0.830 97 E CB 0.081 29.883 29.700 0.169 0.000 0.751 97 E HN 0.478 nan 8.360 nan 0.000 0.491 98 E N 0.016 120.234 120.200 0.031 0.000 2.208 98 E HA -0.117 4.233 4.350 0.000 0.000 0.193 98 E C 2.115 178.686 176.600 -0.048 0.000 0.988 98 E CA 1.343 57.752 56.400 0.015 0.000 0.828 98 E CB 0.190 29.929 29.700 0.065 0.000 0.763 98 E HN 0.218 nan 8.360 nan 0.000 0.478 99 V N -1.370 118.455 119.914 -0.148 0.000 3.635 99 V HA 0.266 4.386 4.120 0.000 0.000 0.266 99 V C 0.823 176.724 176.094 -0.321 0.000 1.316 99 V CA -0.247 61.896 62.300 -0.261 0.000 1.060 99 V CB -0.270 31.276 31.823 -0.462 0.000 0.820 99 V HN 0.144 nan 8.190 nan 0.000 0.447 100 I N -2.721 117.650 120.570 -0.332 0.000 3.174 100 I HA 0.730 4.900 4.170 0.000 0.000 0.313 100 I C -1.552 174.366 176.117 -0.333 0.000 1.155 100 I CA -0.812 60.262 61.300 -0.377 0.000 0.977 100 I CB 2.294 39.974 38.000 -0.533 0.000 1.248 100 I HN -0.171 nan 8.210 nan 0.000 0.453 101 D N 1.830 122.032 120.400 -0.330 0.000 2.217 101 D HA 0.586 5.226 4.640 0.000 0.000 0.248 101 D C -1.345 174.750 176.300 -0.341 0.000 1.008 101 D CA 0.264 54.137 54.000 -0.211 0.000 0.914 101 D CB 2.010 42.742 40.800 -0.114 0.000 1.182 101 D HN 0.314 nan 8.370 nan 0.000 0.451 102 F N 0.207 120.142 119.950 -0.025 0.000 2.565 102 F HA 0.228 4.755 4.527 0.000 0.000 0.313 102 F C 0.947 176.757 175.800 0.017 0.000 1.091 102 F CA -0.796 57.205 58.000 0.000 0.000 0.915 102 F CB 1.658 40.655 39.000 -0.005 0.000 1.208 102 F HN 0.155 nan 8.300 nan 0.000 0.453 103 S N 1.523 117.379 115.700 0.260 0.000 2.641 103 S HA 0.489 4.959 4.470 0.000 0.000 0.261 103 S C -0.125 174.573 174.600 0.163 0.000 1.257 103 S CA -0.819 57.486 58.200 0.175 0.000 0.983 103 S CB 0.725 64.030 63.200 0.176 0.000 0.990 103 S HN 0.450 nan 8.310 nan 0.000 0.572 104 K N 2.115 122.584 120.400 0.114 0.000 2.380 104 K HA 0.312 4.632 4.320 0.000 0.000 0.267 104 K C -2.284 174.368 176.600 0.087 0.000 0.990 104 K CA -1.592 54.738 56.287 0.073 0.000 0.946 104 K CB -0.054 32.479 32.500 0.055 0.000 0.937 104 K HN 0.504 nan 8.250 nan 0.000 0.491 105 P HA -0.046 nan 4.420 nan 0.000 0.266 105 P C -0.208 177.107 177.300 0.025 0.000 1.195 105 P CA 0.207 63.264 63.100 -0.071 0.000 0.768 105 P CB 0.286 31.886 31.700 -0.167 0.000 0.838 106 F N 0.813 120.813 119.950 0.084 0.000 2.720 106 F HA 0.525 5.052 4.527 0.000 0.000 0.301 106 F C 0.504 176.376 175.800 0.121 0.000 1.103 106 F CA -0.503 57.568 58.000 0.119 0.000 1.291 106 F CB 0.243 39.352 39.000 0.182 0.000 1.086 106 F HN 0.126 nan 8.300 nan 0.000 0.592 107 M N 0.696 120.137 119.600 -0.264 0.000 2.413 107 M HA 0.484 4.964 4.480 0.000 0.000 0.287 107 M C -1.461 174.598 176.300 -0.401 0.000 1.186 107 M CA -0.355 54.823 55.300 -0.204 0.000 0.927 107 M CB 2.119 34.669 32.600 -0.085 0.000 1.715 107 M HN -0.076 nan 8.290 nan 0.000 0.478 108 S N 4.984 120.494 115.700 -0.316 0.000 2.616 108 S HA 0.902 5.372 4.470 0.000 0.000 0.277 108 S C -0.967 173.389 174.600 -0.406 0.000 1.234 108 S CA -0.792 57.201 58.200 -0.345 0.000 1.028 108 S CB 1.442 64.509 63.200 -0.221 0.000 0.988 108 S HN 0.627 nan 8.310 nan 0.000 0.522 109 L N -1.269 119.707 121.223 -0.412 0.000 3.020 109 L HA 0.944 5.285 4.340 0.000 0.000 0.273 109 L C -0.738 175.950 176.870 -0.304 0.000 1.018 109 L CA -0.649 53.978 54.840 -0.355 0.000 0.950 109 L CB 1.037 42.815 42.059 -0.468 0.000 1.510 109 L HN 0.808 nan 8.230 nan 0.000 0.404 110 G N 0.534 109.189 108.800 -0.242 0.000 2.696 110 G HA2 0.623 4.583 3.960 0.000 0.000 0.295 110 G HA3 0.623 4.583 3.960 0.000 0.000 0.295 110 G C -1.014 173.733 174.900 -0.255 0.000 1.398 110 G CA -0.840 44.103 45.100 -0.261 0.000 0.920 110 G HN 0.691 nan 8.290 nan 0.000 0.492 111 I N 1.727 122.075 120.570 -0.369 0.000 2.710 111 I HA 0.237 4.407 4.170 0.000 0.000 0.286 111 I C 0.992 176.976 176.117 -0.221 0.000 1.181 111 I CA 0.530 61.620 61.300 -0.350 0.000 1.430 111 I CB 0.868 38.496 38.000 -0.620 0.000 1.367 111 I HN 0.611 nan 8.210 nan 0.000 0.577 112 S N 6.381 122.006 115.700 -0.125 0.000 2.806 112 S HA 0.746 5.216 4.470 0.000 0.000 0.306 112 S C -0.740 173.843 174.600 -0.028 0.000 1.167 112 S CA -0.964 57.200 58.200 -0.058 0.000 0.847 112 S CB 1.928 65.115 63.200 -0.023 0.000 1.216 112 S HN 0.409 nan 8.310 nan 0.000 0.532 113 I N 1.216 121.785 120.570 -0.003 0.000 2.465 113 I HA 0.445 4.615 4.170 0.000 0.000 0.291 113 I C -0.603 175.536 176.117 0.037 0.000 1.014 113 I CA -0.563 60.739 61.300 0.003 0.000 1.093 113 I CB 1.929 39.922 38.000 -0.012 0.000 1.267 113 I HN 0.667 nan 8.210 nan 0.000 0.431 114 M N 8.348 127.989 119.600 0.069 0.000 2.294 114 M HA 0.670 5.150 4.480 0.000 0.000 0.335 114 M C -1.358 175.001 176.300 0.098 0.000 1.079 114 M CA -0.504 54.865 55.300 0.114 0.000 0.982 114 M CB 1.599 34.322 32.600 0.205 0.000 1.651 114 M HN 0.633 nan 8.290 nan 0.000 0.437 115 I N 0.948 121.566 120.570 0.079 0.000 2.934 115 I HA 0.633 4.803 4.170 0.000 0.000 0.306 115 I C -1.141 175.020 176.117 0.073 0.000 1.110 115 I CA -1.206 60.134 61.300 0.066 0.000 1.019 115 I CB 1.957 39.980 38.000 0.038 0.000 1.227 115 I HN 0.664 nan 8.210 nan 0.000 0.434 116 K N 3.280 123.723 120.400 0.073 0.000 2.350 116 K HA 0.233 4.553 4.320 0.000 0.000 0.279 116 K C -0.400 176.230 176.600 0.049 0.000 1.027 116 K CA -0.103 56.223 56.287 0.065 0.000 0.969 116 K CB 0.699 33.239 32.500 0.068 0.000 0.954 116 K HN 0.567 nan 8.250 nan 0.000 0.474 117 K N 2.549 122.975 120.400 0.043 0.000 2.511 117 K HA -0.007 4.313 4.320 0.000 0.000 0.280 117 K C 0.772 177.390 176.600 0.029 0.000 1.008 117 K CA 1.284 57.591 56.287 0.034 0.000 1.050 117 K CB 0.140 32.658 32.500 0.030 0.000 0.889 117 K HN 0.952 nan 8.250 nan 0.000 0.484 118 G N 2.212 111.027 108.800 0.025 0.000 2.232 118 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 0.264 175.176 174.900 0.020 0.000 0.996 118 G CA -0.071 45.041 45.100 0.021 0.000 0.626 118 G HN 0.585 nan 8.290 nan 0.000 0.509 119 T N 3.324 117.893 114.554 0.024 0.000 2.934 119 T HA 0.417 4.767 4.350 0.000 0.000 0.306 119 T C -2.015 172.692 174.700 0.012 0.000 1.042 119 T CA 0.324 62.436 62.100 0.021 0.000 1.145 119 T CB 1.257 70.141 68.868 0.027 0.000 0.982 119 T HN 0.108 nan 8.240 nan 0.000 0.544 120 P HA 0.338 nan 4.420 nan 0.000 0.230 120 P C -0.893 176.402 177.300 -0.009 0.000 1.791 120 P CA -0.036 63.064 63.100 0.000 0.000 1.020 120 P CB -0.175 31.525 31.700 0.000 0.000 1.977 121 I N 1.384 121.948 120.570 -0.011 0.000 2.607 121 I HA 0.186 4.356 4.170 0.000 0.000 0.290 121 I C 0.781 176.888 176.117 -0.016 0.000 1.129 121 I CA -0.436 60.850 61.300 -0.024 0.000 1.042 121 I CB 2.547 40.524 38.000 -0.039 0.000 1.242 121 I HN 0.115 nan 8.210 nan 0.000 0.421 122 E N 2.598 122.787 120.200 -0.018 0.000 2.541 122 E HA 0.151 4.502 4.350 0.000 0.000 0.219 122 E C 0.112 176.708 176.600 -0.008 0.000 0.922 122 E CA 0.085 56.480 56.400 -0.009 0.000 1.095 122 E CB 1.189 30.886 29.700 -0.006 0.000 1.112 122 E HN 0.725 nan 8.360 nan 0.000 0.516 123 S N -1.233 114.457 115.700 -0.017 0.000 2.703 123 S HA 0.566 5.036 4.470 0.000 0.000 0.273 123 S C 0.637 175.225 174.600 -0.019 0.000 1.178 123 S CA -0.315 57.882 58.200 -0.004 0.000 0.838 123 S CB 0.965 64.169 63.200 0.007 0.000 1.178 123 S HN -0.038 nan 8.310 nan 0.000 0.494 124 A N 0.484 123.323 122.820 0.032 0.000 1.968 124 A HA 0.067 4.387 4.320 0.000 0.000 0.217 124 A C 1.879 179.457 177.584 -0.010 0.000 1.169 124 A CA 1.354 53.421 52.037 0.050 0.000 0.638 124 A CB -0.970 18.201 19.000 0.285 0.000 0.812 124 A HN 0.805 nan 8.150 nan 0.000 0.446 125 E N 0.211 120.407 120.200 -0.006 0.000 2.047 125 E HA -0.185 4.165 4.350 0.000 0.000 0.191 125 E C 1.321 177.889 176.600 -0.052 0.000 0.987 125 E CA 1.279 57.662 56.400 -0.029 0.000 0.799 125 E CB -0.281 29.402 29.700 -0.027 0.000 0.752 125 E HN 0.544 nan 8.360 nan 0.000 0.449 126 D N 0.972 121.338 120.400 -0.056 0.000 2.123 126 D HA -0.157 4.483 4.640 0.000 0.000 0.196 126 D C 2.158 178.398 176.300 -0.101 0.000 0.992 126 D CA 0.807 54.770 54.000 -0.063 0.000 0.833 126 D CB -0.273 40.495 40.800 -0.052 0.000 0.954 126 D HN 0.162 nan 8.370 nan 0.000 0.455 127 L N 0.973 122.089 121.223 -0.177 0.000 2.005 127 L HA -0.175 4.165 4.340 0.000 0.000 0.207 127 L C 2.714 179.435 176.870 -0.249 0.000 1.072 127 L CA 1.445 56.085 54.840 -0.334 0.000 0.744 127 L CB -0.655 40.974 42.059 -0.717 0.000 0.895 127 L HN 0.085 nan 8.230 nan 0.000 0.433 128 S N 0.762 116.350 115.700 -0.186 0.000 2.387 128 S HA -0.236 4.234 4.470 0.000 0.000 0.230 128 S C 1.444 176.037 174.600 -0.012 0.000 1.035 128 S CA 1.371 59.554 58.200 -0.027 0.000 1.014 128 S CB -0.554 62.657 63.200 0.018 0.000 0.836 128 S HN 0.533 nan 8.310 nan 0.000 0.466 129 K N 1.461 121.840 120.400 -0.034 0.000 2.994 129 K HA 0.293 4.613 4.320 0.000 0.000 0.231 129 K C -0.145 176.436 176.600 -0.033 0.000 1.174 129 K CA -0.556 55.716 56.287 -0.025 0.000 1.221 129 K CB -0.174 32.314 32.500 -0.021 0.000 1.166 129 K HN 0.645 nan 8.250 nan 0.000 0.453 130 Q N -1.611 118.161 119.800 -0.046 0.000 2.782 130 Q HA 0.369 4.709 4.340 0.000 0.000 0.308 130 Q C -0.445 175.507 176.000 -0.080 0.000 0.883 130 Q CA -0.934 54.841 55.803 -0.047 0.000 0.755 130 Q CB 0.852 29.567 28.738 -0.038 0.000 1.454 130 Q HN -0.022 nan 8.270 nan 0.000 0.452 131 T N -1.742 112.773 114.554 -0.066 0.000 3.191 131 T HA 0.096 4.446 4.350 0.000 0.000 0.285 131 T C 0.594 175.272 174.700 -0.037 0.000 0.887 131 T CA 0.351 62.396 62.100 -0.092 0.000 0.881 131 T CB 0.223 69.051 68.868 -0.066 0.000 1.217 131 T HN 0.595 nan 8.240 nan 0.000 0.591 132 E N 1.709 121.901 120.200 -0.014 0.000 2.338 132 E HA 0.088 4.438 4.350 0.000 0.000 0.197 132 E C 0.124 176.739 176.600 0.025 0.000 1.007 132 E CA 0.606 57.011 56.400 0.008 0.000 0.849 132 E CB -0.170 29.535 29.700 0.008 0.000 0.774 132 E HN 0.568 nan 8.360 nan 0.000 0.506 133 I N 1.012 121.596 120.570 0.023 0.000 2.382 133 I HA 0.397 4.567 4.170 0.000 0.000 0.286 133 I C -0.107 176.060 176.117 0.083 0.000 1.002 133 I CA -0.953 60.381 61.300 0.057 0.000 1.135 133 I CB 1.551 39.577 38.000 0.044 0.000 1.288 133 I HN -0.035 nan 8.210 nan 0.000 0.448 134 A N 6.769 129.662 122.820 0.122 0.000 2.304 134 A HA 0.763 5.083 4.320 0.000 0.000 0.271 134 A C -1.034 176.591 177.584 0.068 0.000 1.091 134 A CA -0.046 52.070 52.037 0.130 0.000 0.812 134 A CB 0.565 19.726 19.000 0.268 0.000 1.056 134 A HN 0.723 nan 8.150 nan 0.000 0.489 135 Y N -2.176 118.111 120.300 -0.021 0.000 2.521 135 Y HA 0.699 5.249 4.550 0.000 0.000 0.332 135 Y C -0.084 175.747 175.900 -0.115 0.000 1.121 135 Y CA -0.453 57.457 58.100 -0.317 0.000 1.037 135 Y CB 0.625 38.944 38.460 -0.235 0.000 1.330 135 Y HN 1.087 nan 8.280 nan 0.000 0.452 136 G N 0.356 109.158 108.800 0.004 0.000 2.870 136 G HA2 0.700 4.661 3.960 0.000 0.000 0.299 136 G HA3 0.700 4.661 3.960 0.000 0.000 0.299 136 G C -1.135 173.896 174.900 0.219 0.000 1.324 136 G CA -0.412 44.726 45.100 0.064 0.000 0.808 136 G HN 1.220 nan 8.290 nan 0.000 0.535 137 T N -2.876 111.909 114.554 0.385 0.000 2.716 137 T HA 0.669 5.019 4.350 0.000 0.000 0.286 137 T C -1.128 173.911 174.700 0.564 0.000 1.052 137 T CA -0.620 61.702 62.100 0.369 0.000 1.024 137 T CB 1.457 70.579 68.868 0.423 0.000 1.349 137 T HN 0.922 nan 8.240 nan 0.000 0.525 138 L N 1.570 123.029 121.223 0.392 0.000 2.326 138 L HA 0.491 4.831 4.340 0.000 0.000 0.278 138 L C -0.238 176.792 176.870 0.267 0.000 1.092 138 L CA -0.103 54.961 54.840 0.373 0.000 0.810 138 L CB 0.417 42.649 42.059 0.289 0.000 1.153 138 L HN 0.633 nan 8.230 nan 0.000 0.439 139 D N 2.287 122.821 120.400 0.225 0.000 2.357 139 D HA 0.127 4.767 4.640 0.000 0.000 0.242 139 D C 0.461 176.828 176.300 0.112 0.000 1.153 139 D CA 0.548 54.609 54.000 0.101 0.000 0.918 139 D CB 1.181 42.029 40.800 0.079 0.000 1.181 139 D HN 0.741 nan 8.370 nan 0.000 0.435 140 S N -0.586 115.154 115.700 0.065 0.000 3.533 140 S HA -0.130 4.340 4.470 0.000 0.000 0.347 140 S C 0.441 175.125 174.600 0.141 0.000 1.101 140 S CA 0.715 58.973 58.200 0.097 0.000 1.009 140 S CB -1.305 61.967 63.200 0.121 0.000 0.916 140 S HN 0.736 nan 8.310 nan 0.000 0.496 141 G N 0.497 109.355 108.800 0.096 0.000 2.816 141 G HA2 0.643 4.603 3.960 0.000 0.000 0.288 141 G HA3 0.643 4.603 3.960 0.000 0.000 0.288 141 G C 0.617 175.533 174.900 0.027 0.000 1.334 141 G CA -0.002 45.123 45.100 0.043 0.000 0.978 141 G HN 0.625 nan 8.290 nan 0.000 0.493 142 S N -1.283 114.403 115.700 -0.024 0.000 2.436 142 S HA -0.077 4.393 4.470 0.000 0.000 0.228 142 S C 2.017 176.607 174.600 -0.017 0.000 1.014 142 S CA 1.813 60.003 58.200 -0.015 0.000 0.950 142 S CB -0.364 62.807 63.200 -0.049 0.000 0.784 142 S HN 0.445 nan 8.310 nan 0.000 0.504 143 T N 2.415 116.953 114.554 -0.027 0.000 2.746 143 T HA -0.045 4.305 4.350 0.000 0.000 0.267 143 T C 1.737 176.548 174.700 0.186 0.000 1.039 143 T CA 1.639 63.741 62.100 0.004 0.000 1.142 143 T CB -0.300 68.576 68.868 0.013 0.000 0.866 143 T HN 0.567 nan 8.240 nan 0.000 0.444 144 K N 0.790 121.312 120.400 0.203 0.000 2.057 144 K HA -0.147 4.173 4.320 0.000 0.000 0.207 144 K C 2.256 178.903 176.600 0.079 0.000 1.049 144 K CA 1.196 57.644 56.287 0.268 0.000 0.931 144 K CB 0.043 32.641 32.500 0.163 0.000 0.714 144 K HN 0.140 nan 8.250 nan 0.000 0.440 145 E N 0.328 120.529 120.200 0.003 0.000 2.051 145 E HA -0.211 4.139 4.350 0.000 0.000 0.192 145 E C 1.778 178.297 176.600 -0.134 0.000 0.991 145 E CA 1.027 57.370 56.400 -0.095 0.000 0.799 145 E CB -0.463 29.215 29.700 -0.037 0.000 0.748 145 E HN 0.355 nan 8.360 nan 0.000 0.449 146 F N 1.032 120.841 119.950 -0.234 0.000 2.063 146 F HA -0.289 4.238 4.527 0.000 0.000 0.298 146 F C 2.111 177.681 175.800 -0.383 0.000 1.109 146 F CA 1.583 59.372 58.000 -0.352 0.000 1.212 146 F CB -0.464 38.226 39.000 -0.516 0.000 0.973 146 F HN -0.085 nan 8.300 nan 0.000 0.480 147 F N 0.848 120.711 119.950 -0.145 0.000 2.186 147 F HA -0.095 4.432 4.527 0.000 0.000 0.299 147 F C 2.607 178.026 175.800 -0.636 0.000 1.090 147 F CA 1.744 59.621 58.000 -0.205 0.000 1.307 147 F CB -0.904 38.251 39.000 0.259 0.000 1.019 147 F HN 0.021 nan 8.300 nan 0.000 0.489 148 R N -0.061 119.839 120.500 -1.001 0.000 2.316 148 R HA -0.001 4.339 4.340 0.000 0.000 0.202 148 R C 1.303 177.158 176.300 -0.741 0.000 1.029 148 R CA 0.991 56.078 56.100 -1.688 0.000 1.018 148 R CB -0.111 29.199 30.300 -1.650 0.000 0.888 148 R HN -0.043 nan 8.270 nan 0.000 0.471 149 R N -0.156 120.042 120.500 -0.502 0.000 2.508 149 R HA 0.272 4.612 4.340 0.000 0.000 0.300 149 R C -0.523 175.590 176.300 -0.313 0.000 0.970 149 R CA -0.015 55.889 56.100 -0.327 0.000 1.102 149 R CB 1.068 31.215 30.300 -0.254 0.000 1.246 149 R HN 0.071 nan 8.270 nan 0.000 0.539 150 S N 0.126 115.611 115.700 -0.359 0.000 2.523 150 S HA 0.191 4.661 4.470 0.000 0.000 0.275 150 S C 0.657 175.206 174.600 -0.085 0.000 1.281 150 S CA -0.302 57.727 58.200 -0.286 0.000 1.050 150 S CB 0.700 63.723 63.200 -0.295 0.000 0.937 150 S HN 0.205 nan 8.310 nan 0.000 0.492 151 K N 3.381 123.743 120.400 -0.063 0.000 2.313 151 K HA 0.201 4.521 4.320 0.000 0.000 0.197 151 K C 0.035 176.627 176.600 -0.013 0.000 1.061 151 K CA -0.035 56.238 56.287 -0.023 0.000 0.980 151 K CB -0.074 32.407 32.500 -0.031 0.000 0.888 151 K HN 0.491 nan 8.250 nan 0.000 0.502 152 I N 2.653 123.211 120.570 -0.020 0.000 3.085 152 I HA -0.240 3.930 4.170 0.000 0.000 0.302 152 I C 1.495 177.536 176.117 -0.128 0.000 1.234 152 I CA 0.207 61.454 61.300 -0.088 0.000 1.396 152 I CB 0.259 38.181 38.000 -0.130 0.000 1.385 152 I HN 0.230 nan 8.210 nan 0.000 0.533 153 A N 5.864 128.623 122.820 -0.103 0.000 1.920 153 A HA -0.308 4.012 4.320 0.000 0.000 0.229 153 A C 2.301 179.843 177.584 -0.070 0.000 1.516 153 A CA 2.788 54.783 52.037 -0.070 0.000 0.714 153 A CB -1.250 17.708 19.000 -0.071 0.000 0.845 153 A HN 0.663 nan 8.150 nan 0.000 0.493 154 V N -1.354 118.443 119.914 -0.196 0.000 2.407 154 V HA -0.173 3.947 4.120 0.000 0.000 0.248 154 V C 2.245 178.370 176.094 0.052 0.000 1.055 154 V CA 2.547 64.757 62.300 -0.149 0.000 1.049 154 V CB -0.718 30.942 31.823 -0.272 0.000 0.662 154 V HN 0.506 nan 8.190 nan 0.000 0.455 155 F N 0.592 120.658 119.950 0.193 0.000 2.187 155 F HA 0.003 4.530 4.527 0.000 0.000 0.295 155 F C 2.414 178.420 175.800 0.342 0.000 1.091 155 F CA 1.231 59.440 58.000 0.349 0.000 1.308 155 F CB -1.272 37.869 39.000 0.235 0.000 1.030 155 F HN 0.282 nan 8.300 nan 0.000 0.487 156 D N 0.992 121.605 120.400 0.355 0.000 2.149 156 D HA -0.231 4.409 4.640 0.000 0.000 0.198 156 D C 2.143 178.640 176.300 0.328 0.000 0.990 156 D CA 1.240 55.423 54.000 0.306 0.000 0.839 156 D CB -0.051 40.849 40.800 0.167 0.000 0.948 156 D HN 0.321 nan 8.370 nan 0.000 0.460 157 K N -0.250 120.298 120.400 0.248 0.000 2.097 157 K HA -0.087 4.233 4.320 0.000 0.000 0.205 157 K C 2.415 179.174 176.600 0.265 0.000 1.050 157 K CA 0.654 57.064 56.287 0.205 0.000 0.938 157 K CB -0.010 32.569 32.500 0.132 0.000 0.718 157 K HN 0.145 nan 8.250 nan 0.000 0.442 158 M N -0.312 119.490 119.600 0.338 0.000 2.254 158 M HA -0.141 4.339 4.480 0.000 0.000 0.265 158 M C 1.961 178.474 176.300 0.354 0.000 1.066 158 M CA 1.182 56.709 55.300 0.377 0.000 1.123 158 M CB -0.276 32.511 32.600 0.312 0.000 1.388 158 M HN 0.402 nan 8.290 nan 0.000 0.425 159 W N 0.969 122.388 121.300 0.198 0.000 2.381 159 W HA -0.158 4.502 4.660 0.000 0.000 0.301 159 W C 1.592 178.187 176.519 0.126 0.000 1.205 159 W CA 1.595 59.041 57.345 0.168 0.000 1.285 159 W CB -0.319 29.275 29.460 0.223 0.000 1.133 159 W HN 0.115 nan 8.180 nan 0.000 0.521 160 T N 0.586 115.171 114.554 0.051 0.000 2.759 160 T HA -0.320 4.030 4.350 0.000 0.000 0.269 160 T C 1.326 175.930 174.700 -0.160 0.000 1.042 160 T CA 2.096 64.141 62.100 -0.092 0.000 1.140 160 T CB -0.823 68.082 68.868 0.063 0.000 0.864 160 T HN 0.388 nan 8.240 nan 0.000 0.455 161 Y N 1.381 121.588 120.300 -0.155 0.000 2.184 161 Y HA -0.007 4.543 4.550 0.000 0.000 0.290 161 Y C 2.249 177.942 175.900 -0.346 0.000 1.129 161 Y CA 1.137 59.111 58.100 -0.210 0.000 1.144 161 Y CB -0.446 37.910 38.460 -0.173 0.000 0.995 161 Y HN 0.101 nan 8.280 nan 0.000 0.513 162 M N 0.873 120.055 119.600 -0.697 0.000 2.086 162 M HA -0.210 4.270 4.480 0.000 0.000 0.261 162 M C 2.254 178.108 176.300 -0.743 0.000 1.067 162 M CA 2.321 57.097 55.300 -0.874 0.000 1.116 162 M CB -0.490 31.832 32.600 -0.464 0.000 1.348 162 M HN 0.342 nan 8.290 nan 0.000 0.407 163 R N -0.552 119.516 120.500 -0.719 0.000 2.328 163 R HA 0.005 4.345 4.340 0.000 0.000 0.207 163 R C 1.050 177.152 176.300 -0.329 0.000 1.056 163 R CA 1.415 57.202 56.100 -0.521 0.000 1.016 163 R CB -0.324 29.452 30.300 -0.874 0.000 0.872 163 R HN 0.181 nan 8.270 nan 0.000 0.471 164 S N -0.009 115.451 115.700 -0.399 0.000 2.549 164 S HA 0.305 4.775 4.470 0.000 0.000 0.225 164 S C 0.557 174.975 174.600 -0.303 0.000 1.039 164 S CA -0.067 57.965 58.200 -0.280 0.000 0.942 164 S CB 0.967 64.036 63.200 -0.218 0.000 0.881 164 S HN 0.489 nan 8.310 nan 0.000 0.503 165 A N 2.431 124.949 122.820 -0.504 0.000 2.531 165 A HA 0.345 4.665 4.320 0.000 0.000 0.236 165 A C 0.152 177.577 177.584 -0.265 0.000 1.062 165 A CA 0.486 52.250 52.037 -0.455 0.000 0.760 165 A CB 0.180 18.697 19.000 -0.805 0.000 0.995 165 A HN 0.224 nan 8.150 nan 0.000 0.501 166 E N 2.266 122.370 120.200 -0.161 0.000 2.275 166 E HA 0.419 4.769 4.350 0.000 0.000 0.270 166 E C -2.307 174.252 176.600 -0.070 0.000 0.882 166 E CA -1.376 54.963 56.400 -0.102 0.000 0.758 166 E CB 1.313 30.970 29.700 -0.073 0.000 1.195 166 E HN 0.752 nan 8.360 nan 0.000 0.419 167 P HA 0.035 nan 4.420 nan 0.000 0.270 167 P C 0.127 177.371 177.300 -0.094 0.000 1.223 167 P CA -0.327 62.734 63.100 -0.065 0.000 0.785 167 P CB 0.636 32.302 31.700 -0.056 0.000 0.923 168 S N -0.004 115.652 115.700 -0.073 0.000 2.573 168 S HA -0.037 4.433 4.470 0.000 0.000 0.297 168 S C 1.097 175.617 174.600 -0.133 0.000 1.280 168 S CA -0.378 57.777 58.200 -0.074 0.000 1.061 168 S CB 0.039 63.256 63.200 0.029 0.000 0.812 168 S HN 0.355 nan 8.310 nan 0.000 0.500 169 V N 6.122 125.852 119.914 -0.307 0.000 3.506 169 V HA 0.244 4.364 4.120 0.000 0.000 0.263 169 V C -0.043 175.905 176.094 -0.242 0.000 1.203 169 V CA 0.479 62.593 62.300 -0.310 0.000 1.133 169 V CB -0.483 31.000 31.823 -0.566 0.000 0.802 169 V HN 0.745 nan 8.190 nan 0.000 0.459 170 F N 0.089 120.093 119.950 0.090 0.000 2.370 170 F HA 0.562 5.089 4.527 0.000 0.000 0.324 170 F C 0.260 176.135 175.800 0.126 0.000 1.116 170 F CA -0.690 57.399 58.000 0.149 0.000 1.123 170 F CB 0.995 40.062 39.000 0.113 0.000 1.238 170 F HN -0.110 nan 8.300 nan 0.000 0.536 171 V N -0.037 120.107 119.914 0.384 0.000 3.040 171 V HA 0.615 4.735 4.120 0.000 0.000 0.312 171 V C 0.048 176.274 176.094 0.221 0.000 1.115 171 V CA -1.188 61.246 62.300 0.223 0.000 0.998 171 V CB 2.059 33.973 31.823 0.151 0.000 1.042 171 V HN 0.835 nan 8.190 nan 0.000 0.433 172 R N 0.501 121.090 120.500 0.148 0.000 2.362 172 R HA 0.375 4.715 4.340 0.000 0.000 0.227 172 R C 0.342 176.730 176.300 0.147 0.000 0.905 172 R CA 0.566 56.751 56.100 0.142 0.000 1.067 172 R CB 0.070 30.430 30.300 0.099 0.000 1.078 172 R HN 0.964 nan 8.270 nan 0.000 0.516 173 T N -4.249 110.390 114.554 0.142 0.000 2.894 173 T HA 0.248 4.598 4.350 0.000 0.000 0.309 173 T C 0.505 175.298 174.700 0.155 0.000 1.208 173 T CA -0.721 61.467 62.100 0.146 0.000 1.016 173 T CB 1.989 70.911 68.868 0.090 0.000 1.192 173 T HN -0.082 nan 8.240 nan 0.000 0.491 174 T N 1.428 116.102 114.554 0.201 0.000 2.788 174 T HA -0.016 4.334 4.350 0.000 0.000 0.268 174 T C 2.381 177.125 174.700 0.074 0.000 1.044 174 T CA 1.624 63.854 62.100 0.217 0.000 1.139 174 T CB -0.728 68.305 68.868 0.274 0.000 0.867 174 T HN 0.882 nan 8.240 nan 0.000 0.454 175 A N 1.185 124.047 122.820 0.070 0.000 1.972 175 A HA -0.144 4.176 4.320 0.000 0.000 0.219 175 A C 2.193 179.763 177.584 -0.022 0.000 1.169 175 A CA 1.820 53.877 52.037 0.033 0.000 0.635 175 A CB -0.510 18.515 19.000 0.042 0.000 0.810 175 A HN 0.624 nan 8.150 nan 0.000 0.446 176 E N -0.582 119.598 120.200 -0.034 0.000 2.028 176 E HA -0.080 4.270 4.350 0.000 0.000 0.190 176 E C 2.143 178.636 176.600 -0.179 0.000 0.984 176 E CA 0.898 57.255 56.400 -0.071 0.000 0.800 176 E CB -0.425 29.256 29.700 -0.031 0.000 0.758 176 E HN 0.485 nan 8.360 nan 0.000 0.448 177 G N 0.565 109.166 108.800 -0.332 0.000 2.442 177 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 177 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 177 G C 1.635 176.209 174.900 -0.544 0.000 1.141 177 G CA 1.030 45.664 45.100 -0.777 0.000 0.763 177 G HN 0.236 nan 8.290 nan 0.000 0.554 178 V N 1.390 121.109 119.914 -0.325 0.000 2.358 178 V HA -0.082 4.038 4.120 0.000 0.000 0.246 178 V C 3.296 179.370 176.094 -0.034 0.000 1.047 178 V CA 1.915 64.166 62.300 -0.081 0.000 1.035 178 V CB -0.786 31.048 31.823 0.018 0.000 0.658 178 V HN 0.473 nan 8.190 nan 0.000 0.452 179 A N 0.652 123.439 122.820 -0.055 0.000 1.902 179 A HA -0.259 4.061 4.320 0.000 0.000 0.217 179 A C 2.352 179.908 177.584 -0.046 0.000 1.181 179 A CA 2.109 54.125 52.037 -0.035 0.000 0.623 179 A CB -0.545 18.432 19.000 -0.038 0.000 0.818 179 A HN 0.541 nan 8.150 nan 0.000 0.443 180 R N -0.382 120.057 120.500 -0.102 0.000 2.096 180 R HA -0.077 4.263 4.340 0.000 0.000 0.235 180 R C 1.724 178.019 176.300 -0.007 0.000 1.127 180 R CA 1.822 57.831 56.100 -0.151 0.000 0.968 180 R CB -0.622 29.434 30.300 -0.406 0.000 0.861 180 R HN 0.227 nan 8.270 nan 0.000 0.440 181 V N 0.999 120.984 119.914 0.119 0.000 2.295 181 V HA -0.195 3.925 4.120 0.000 0.000 0.246 181 V C 2.342 178.508 176.094 0.119 0.000 1.049 181 V CA 2.177 64.611 62.300 0.224 0.000 1.024 181 V CB -0.483 31.470 31.823 0.218 0.000 0.648 181 V HN 0.377 nan 8.190 nan 0.000 0.447 182 R N 0.295 120.838 120.500 0.071 0.000 2.193 182 R HA -0.132 4.208 4.340 0.000 0.000 0.229 182 R C 2.169 178.490 176.300 0.036 0.000 1.110 182 R CA 1.277 57.406 56.100 0.049 0.000 0.988 182 R CB -0.162 30.159 30.300 0.034 0.000 0.871 182 R HN 0.581 nan 8.270 nan 0.000 0.458 183 K N -0.691 119.724 120.400 0.026 0.000 2.355 183 K HA 0.151 4.471 4.320 0.000 0.000 0.198 183 K C 0.678 177.289 176.600 0.019 0.000 1.039 183 K CA 0.392 56.687 56.287 0.013 0.000 1.075 183 K CB 0.664 33.159 32.500 -0.009 0.000 0.870 183 K HN -0.125 nan 8.250 nan 0.000 0.540 184 S N 1.469 117.194 115.700 0.042 0.000 2.575 184 S HA 0.119 4.589 4.470 0.000 0.000 0.215 184 S C -0.493 174.145 174.600 0.064 0.000 0.966 184 S CA -0.150 58.084 58.200 0.057 0.000 0.911 184 S CB -0.098 63.165 63.200 0.106 0.000 0.780 184 S HN 0.370 nan 8.310 nan 0.000 0.514 185 K N 0.598 121.031 120.400 0.056 0.000 3.150 185 K HA -0.181 4.139 4.320 0.000 0.000 0.267 185 K C 0.735 177.369 176.600 0.057 0.000 1.028 185 K CA 0.195 56.511 56.287 0.048 0.000 0.753 185 K CB -2.305 30.216 32.500 0.036 0.000 1.288 185 K HN 0.529 nan 8.250 nan 0.000 0.473 186 G N -0.075 108.769 108.800 0.073 0.000 2.155 186 G HA2 -0.362 3.599 3.960 0.000 0.000 0.257 186 G HA3 -0.362 3.599 3.960 0.000 0.000 0.257 186 G C 0.727 175.677 174.900 0.083 0.000 0.983 186 G CA 0.720 45.864 45.100 0.073 0.000 0.676 186 G HN 0.282 nan 8.290 nan 0.000 0.528 187 K N -1.089 119.375 120.400 0.107 0.000 2.404 187 K HA 0.236 4.556 4.320 0.000 0.000 0.194 187 K C 0.066 176.784 176.600 0.197 0.000 1.023 187 K CA 0.002 56.360 56.287 0.118 0.000 1.094 187 K CB 0.308 32.866 32.500 0.097 0.000 0.841 187 K HN 0.584 nan 8.250 nan 0.000 0.523 188 Y N 0.126 120.466 120.300 0.067 0.000 2.421 188 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 188 Y C -1.366 174.611 175.900 0.128 0.000 0.996 188 Y CA -1.357 56.801 58.100 0.097 0.000 1.046 188 Y CB 1.552 40.056 38.460 0.073 0.000 1.226 188 Y HN -0.049 nan 8.280 nan 0.000 0.445 189 A N 5.041 127.641 122.820 -0.368 0.000 2.355 189 A HA 0.641 4.961 4.320 0.000 0.000 0.324 189 A C -2.369 175.008 177.584 -0.345 0.000 1.117 189 A CA -0.558 51.361 52.037 -0.197 0.000 0.785 189 A CB 0.816 19.757 19.000 -0.097 0.000 1.254 189 A HN 0.701 nan 8.150 nan 0.000 0.453 190 Y N 1.538 121.729 120.300 -0.182 0.000 2.364 190 Y HA 0.601 5.151 4.550 0.000 0.000 0.340 190 Y C -0.920 175.002 175.900 0.037 0.000 0.975 190 Y CA -1.145 56.923 58.100 -0.053 0.000 1.089 190 Y CB 1.503 40.048 38.460 0.142 0.000 1.192 190 Y HN 0.545 nan 8.280 nan 0.000 0.454 191 L N 8.159 129.139 121.223 -0.405 0.000 2.259 191 L HA 0.505 4.846 4.340 0.000 0.000 0.288 191 L C -0.629 175.940 176.870 -0.501 0.000 1.051 191 L CA -0.338 54.339 54.840 -0.272 0.000 0.824 191 L CB 0.278 42.343 42.059 0.010 0.000 1.206 191 L HN 0.611 nan 8.230 nan 0.000 0.429 192 L N -0.150 120.890 121.223 -0.306 0.000 2.397 192 L HA 0.655 4.995 4.340 0.000 0.000 0.251 192 L C -0.746 176.086 176.870 -0.062 0.000 1.064 192 L CA -1.083 53.642 54.840 -0.192 0.000 0.859 192 L CB 1.891 43.919 42.059 -0.052 0.000 1.468 192 L HN 0.318 nan 8.230 nan 0.000 0.411 193 E N 0.717 120.911 120.200 -0.010 0.000 2.384 193 E HA 0.059 4.409 4.350 0.000 0.000 0.266 193 E C 0.970 177.610 176.600 0.067 0.000 1.012 193 E CA 0.444 56.843 56.400 -0.001 0.000 0.901 193 E CB 1.323 31.053 29.700 0.050 0.000 0.967 193 E HN 0.765 nan 8.360 nan 0.000 0.435 194 S N 2.048 117.755 115.700 0.012 0.000 2.392 194 S HA -0.293 4.177 4.470 0.000 0.000 0.232 194 S C 1.970 176.657 174.600 0.145 0.000 1.041 194 S CA 2.001 60.231 58.200 0.050 0.000 1.026 194 S CB -0.964 62.226 63.200 -0.017 0.000 0.845 194 S HN 0.737 nan 8.310 nan 0.000 0.465 195 T N 1.196 115.850 114.554 0.167 0.000 2.684 195 T HA -0.096 4.254 4.350 0.000 0.000 0.267 195 T C 1.891 176.942 174.700 0.585 0.000 1.036 195 T CA 1.731 64.028 62.100 0.329 0.000 1.148 195 T CB -0.717 68.399 68.868 0.414 0.000 0.863 195 T HN 0.466 nan 8.240 nan 0.000 0.436 196 M N 1.100 120.978 119.600 0.464 0.000 2.236 196 M HA 0.051 4.531 4.480 0.000 0.000 0.266 196 M C 2.577 179.093 176.300 0.359 0.000 1.070 196 M CA 1.063 56.614 55.300 0.417 0.000 1.137 196 M CB -0.595 32.221 32.600 0.359 0.000 1.378 196 M HN 0.195 nan 8.290 nan 0.000 0.426 197 N N 1.124 119.996 118.700 0.286 0.000 2.043 197 N HA -0.180 4.561 4.740 0.000 0.000 0.193 197 N C 1.428 177.081 175.510 0.237 0.000 1.037 197 N CA 1.743 54.931 53.050 0.229 0.000 0.851 197 N CB -0.088 38.497 38.487 0.163 0.000 1.027 197 N HN 0.371 nan 8.380 nan 0.000 0.422 198 E N -1.134 119.236 120.200 0.284 0.000 2.118 198 E HA -0.207 4.143 4.350 0.000 0.000 0.195 198 E C 1.712 178.526 176.600 0.357 0.000 0.992 198 E CA 1.012 57.601 56.400 0.314 0.000 0.804 198 E CB -0.224 29.683 29.700 0.345 0.000 0.741 198 E HN 0.469 nan 8.360 nan 0.000 0.458 199 Y N 1.047 121.514 120.300 0.278 0.000 2.133 199 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 199 Y C 1.891 177.796 175.900 0.009 0.000 1.134 199 Y CA 1.311 59.410 58.100 -0.001 0.000 1.133 199 Y CB -0.101 38.157 38.460 -0.337 0.000 0.987 199 Y HN -0.028 nan 8.280 nan 0.000 0.502 200 I N 1.006 121.595 120.570 0.031 0.000 2.264 200 I HA -0.303 3.867 4.170 0.000 0.000 0.248 200 I C 2.397 178.472 176.117 -0.071 0.000 1.111 200 I CA 1.910 63.182 61.300 -0.046 0.000 1.382 200 I CB -1.441 36.629 38.000 0.118 0.000 1.060 200 I HN 0.453 nan 8.210 nan 0.000 0.418 201 E N 0.513 120.719 120.200 0.011 0.000 2.204 201 E HA -0.222 4.128 4.350 0.000 0.000 0.195 201 E C 1.564 178.159 176.600 -0.009 0.000 0.990 201 E CA 0.876 57.293 56.400 0.028 0.000 0.821 201 E CB 0.231 29.981 29.700 0.083 0.000 0.750 201 E HN 0.420 nan 8.360 nan 0.000 0.477 202 Q N 0.168 119.926 119.800 -0.070 0.000 2.280 202 Q HA 0.116 4.456 4.340 0.000 0.000 0.201 202 Q C -0.244 175.659 176.000 -0.162 0.000 0.890 202 Q CA 0.204 55.962 55.803 -0.075 0.000 0.947 202 Q CB 0.706 29.426 28.738 -0.030 0.000 1.081 202 Q HN 0.059 nan 8.270 nan 0.000 0.502 203 R N 0.737 121.108 120.500 -0.215 0.000 2.514 203 R HA 0.343 4.683 4.340 0.000 0.000 0.301 203 R C -0.037 176.209 176.300 -0.091 0.000 0.962 203 R CA -0.953 55.028 56.100 -0.199 0.000 0.882 203 R CB 1.383 31.494 30.300 -0.315 0.000 1.143 203 R HN -0.148 nan 8.270 nan 0.000 0.452 204 K N 3.102 123.469 120.400 -0.056 0.000 2.380 204 K HA 0.077 4.397 4.320 0.000 0.000 0.267 204 K C -1.320 175.270 176.600 -0.017 0.000 0.990 204 K CA -0.968 55.305 56.287 -0.024 0.000 0.946 204 K CB 0.268 32.761 32.500 -0.013 0.000 0.937 204 K HN 0.254 nan 8.250 nan 0.000 0.491 205 P HA -0.007 nan 4.420 nan 0.000 0.244 205 P C -0.669 176.633 177.300 0.003 0.000 1.211 205 P CA 0.138 63.239 63.100 0.002 0.000 0.760 205 P CB -0.607 31.098 31.700 0.009 0.000 0.961 206 c N 1.151 119.749 118.600 -0.003 0.000 4.167 206 c HA -0.115 4.455 4.570 0.000 0.000 0.302 206 c C 1.194 175.292 174.090 0.014 0.000 1.384 206 c CA 0.868 57.198 56.329 0.002 0.000 2.041 206 c CB -3.087 39.425 42.510 0.002 0.000 1.303 206 c HN 0.523 nan 8.230 nan 0.000 0.718 207 D N -0.603 119.808 120.400 0.019 0.000 2.433 207 D HA 0.117 4.757 4.640 0.000 0.000 0.211 207 D C 0.575 176.898 176.300 0.038 0.000 1.114 207 D CA 0.794 54.810 54.000 0.027 0.000 0.837 207 D CB 0.043 40.859 40.800 0.027 0.000 0.984 207 D HN 0.682 nan 8.370 nan 0.000 0.505 208 T N -2.483 112.097 114.554 0.043 0.000 2.952 208 T HA 0.722 5.072 4.350 0.000 0.000 0.286 208 T C -0.110 174.624 174.700 0.058 0.000 1.024 208 T CA -0.865 61.271 62.100 0.060 0.000 1.029 208 T CB 2.390 71.304 68.868 0.076 0.000 1.094 208 T HN -0.001 nan 8.240 nan 0.000 0.515 209 M N 1.172 120.812 119.600 0.066 0.000 2.484 209 M HA 0.454 4.934 4.480 0.000 0.000 0.289 209 M C -1.369 174.972 176.300 0.068 0.000 1.206 209 M CA -0.973 54.364 55.300 0.061 0.000 0.892 209 M CB 2.882 35.510 32.600 0.047 0.000 1.712 209 M HN 0.805 nan 8.290 nan 0.000 0.462 210 K N 2.305 122.745 120.400 0.067 0.000 2.248 210 K HA 0.579 4.899 4.320 0.000 0.000 0.281 210 K C -1.886 174.740 176.600 0.043 0.000 1.054 210 K CA -0.297 56.029 56.287 0.064 0.000 0.903 210 K CB 1.160 33.705 32.500 0.074 0.000 1.077 210 K HN 0.470 nan 8.250 nan 0.000 0.474 211 V N 4.778 124.711 119.914 0.033 0.000 2.604 211 V HA 0.814 4.934 4.120 0.000 0.000 0.305 211 V C 0.090 176.192 176.094 0.014 0.000 1.043 211 V CA 0.715 63.027 62.300 0.021 0.000 0.888 211 V CB 0.995 32.827 31.823 0.015 0.000 0.995 211 V HN 1.133 nan 8.190 nan 0.000 0.429 212 G N 4.282 113.089 108.800 0.012 0.000 2.725 212 G HA2 0.177 4.137 3.960 0.000 0.000 0.220 212 G HA3 0.177 4.137 3.960 0.000 0.000 0.220 212 G C 0.173 175.079 174.900 0.009 0.000 1.357 212 G CA -0.158 44.949 45.100 0.011 0.000 0.866 212 G HN 1.553 nan 8.290 nan 0.000 0.548 213 G N -0.795 108.012 108.800 0.011 0.000 2.531 213 G HA2 0.574 4.535 3.960 0.000 0.000 0.313 213 G HA3 0.574 4.535 3.960 0.000 0.000 0.313 213 G C -0.129 174.765 174.900 -0.009 0.000 1.238 213 G CA -0.265 44.836 45.100 0.001 0.000 0.994 213 G HN 0.801 nan 8.290 nan 0.000 0.493 214 N N -0.694 117.987 118.700 -0.033 0.000 2.525 214 N HA 0.161 4.901 4.740 0.000 0.000 0.271 214 N C 0.984 176.450 175.510 -0.072 0.000 1.194 214 N CA -0.632 52.374 53.050 -0.074 0.000 0.964 214 N CB 1.682 40.106 38.487 -0.105 0.000 1.126 214 N HN 0.112 nan 8.380 nan 0.000 0.452 215 L N 0.636 121.767 121.223 -0.153 0.000 2.341 215 L HA 0.060 4.400 4.340 0.000 0.000 0.214 215 L C 0.473 177.209 176.870 -0.223 0.000 1.115 215 L CA 1.234 55.975 54.840 -0.165 0.000 0.820 215 L CB -0.681 41.122 42.059 -0.427 0.000 0.944 215 L HN 0.681 nan 8.230 nan 0.000 0.452 216 D N -4.043 116.166 120.400 -0.319 0.000 2.759 216 D HA 0.403 5.043 4.640 0.000 0.000 0.321 216 D C -0.888 175.276 176.300 -0.225 0.000 1.267 216 D CA -0.683 53.158 54.000 -0.264 0.000 0.933 216 D CB 1.039 41.589 40.800 -0.416 0.000 1.431 216 D HN -0.265 nan 8.370 nan 0.000 0.504 217 S N -0.935 114.653 115.700 -0.187 0.000 2.672 217 S HA 0.688 5.158 4.470 0.000 0.000 0.291 217 S C -0.627 173.856 174.600 -0.196 0.000 1.145 217 S CA -0.908 57.184 58.200 -0.181 0.000 1.013 217 S CB 1.255 64.378 63.200 -0.130 0.000 1.017 217 S HN 0.665 nan 8.310 nan 0.000 0.487 218 K N 1.149 121.402 120.400 -0.245 0.000 2.210 218 K HA 0.869 5.189 4.320 0.000 0.000 0.256 218 K C -0.382 176.011 176.600 -0.345 0.000 0.854 218 K CA -1.234 54.893 56.287 -0.267 0.000 0.706 218 K CB 0.605 32.941 32.500 -0.272 0.000 1.474 218 K HN 0.663 nan 8.250 nan 0.000 0.371 219 G N -0.586 107.974 108.800 -0.401 0.000 2.608 219 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 219 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 219 G C -2.074 172.508 174.900 -0.529 0.000 1.425 219 G CA -0.716 44.062 45.100 -0.535 0.000 0.787 219 G HN 0.289 nan 8.290 nan 0.000 0.484 220 Y N -0.520 119.476 120.300 -0.506 0.000 2.419 220 Y HA 0.746 5.296 4.550 0.000 0.000 0.328 220 Y C 0.902 176.439 175.900 -0.606 0.000 1.162 220 Y CA -0.694 57.063 58.100 -0.571 0.000 1.174 220 Y CB 2.120 40.128 38.460 -0.754 0.000 1.228 220 Y HN 0.780 nan 8.280 nan 0.000 0.473 221 G N 1.664 110.481 108.800 0.029 0.000 2.659 221 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 221 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 221 G C -1.550 173.694 174.900 0.574 0.000 1.369 221 G CA -0.897 44.390 45.100 0.312 0.000 0.937 221 G HN 0.385 nan 8.290 nan 0.000 0.485 222 I N 1.472 122.349 120.570 0.512 0.000 2.452 222 I HA 0.400 4.570 4.170 0.000 0.000 0.287 222 I C 0.842 177.058 176.117 0.164 0.000 1.079 222 I CA -0.393 61.086 61.300 0.298 0.000 1.387 222 I CB 0.578 38.684 38.000 0.176 0.000 1.404 222 I HN 0.523 nan 8.210 nan 0.000 0.522 223 A N 5.950 128.777 122.820 0.013 0.000 2.325 223 A HA 0.873 5.193 4.320 0.000 0.000 0.333 223 A C 0.132 177.592 177.584 -0.205 0.000 1.155 223 A CA -0.354 51.530 52.037 -0.254 0.000 0.814 223 A CB 1.214 19.885 19.000 -0.548 0.000 1.206 223 A HN 0.787 nan 8.150 nan 0.000 0.482 224 T N -0.661 113.747 114.554 -0.243 0.000 2.883 224 T HA 0.738 5.088 4.350 0.000 0.000 0.296 224 T C -3.223 171.344 174.700 -0.221 0.000 1.117 224 T CA -1.993 59.995 62.100 -0.187 0.000 1.006 224 T CB 1.436 70.229 68.868 -0.125 0.000 1.191 224 T HN 0.305 nan 8.240 nan 0.000 0.508 225 P HA 0.208 nan 4.420 nan 0.000 0.269 225 P C -0.254 176.949 177.300 -0.163 0.000 1.209 225 P CA -0.523 62.462 63.100 -0.192 0.000 0.776 225 P CB 0.377 31.985 31.700 -0.154 0.000 0.876 226 K N 1.982 122.282 120.400 -0.167 0.000 2.530 226 K HA 0.032 4.352 4.320 0.000 0.000 0.280 226 K C 1.499 178.045 176.600 -0.090 0.000 1.004 226 K CA 1.469 57.681 56.287 -0.125 0.000 1.071 226 K CB -0.826 31.605 32.500 -0.116 0.000 0.876 226 K HN 0.873 nan 8.250 nan 0.000 0.487 227 G N 1.973 110.731 108.800 -0.070 0.000 2.203 227 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 227 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 227 G C 0.318 175.187 174.900 -0.052 0.000 1.012 227 G CA 0.889 45.958 45.100 -0.051 0.000 0.749 227 G HN 0.655 nan 8.290 nan 0.000 0.512 228 S N -0.543 115.118 115.700 -0.065 0.000 2.579 228 S HA 0.515 4.985 4.470 0.000 0.000 0.275 228 S C 2.000 176.573 174.600 -0.046 0.000 1.345 228 S CA 0.862 59.024 58.200 -0.064 0.000 1.031 228 S CB 1.164 64.313 63.200 -0.085 0.000 0.892 228 S HN 1.506 nan 8.310 nan 0.000 0.529 229 S N 4.229 119.904 115.700 -0.042 0.000 2.368 229 S HA -0.057 4.413 4.470 0.000 0.000 0.224 229 S C 1.888 176.480 174.600 -0.013 0.000 1.029 229 S CA 1.147 59.333 58.200 -0.024 0.000 0.988 229 S CB -0.822 62.365 63.200 -0.022 0.000 0.838 229 S HN 0.740 nan 8.310 nan 0.000 0.462 230 L N 1.503 122.709 121.223 -0.029 0.000 2.127 230 L HA -0.013 4.327 4.340 0.000 0.000 0.211 230 L C 2.967 179.847 176.870 0.017 0.000 1.089 230 L CA 0.958 55.796 54.840 -0.003 0.000 0.757 230 L CB -1.543 40.483 42.059 -0.055 0.000 0.899 230 L HN 0.556 nan 8.230 nan 0.000 0.434 231 G N 0.743 109.538 108.800 -0.007 0.000 2.649 231 G HA2 -0.451 3.509 3.960 0.000 0.000 0.220 231 G HA3 -0.451 3.509 3.960 0.000 0.000 0.220 231 G C 1.324 176.237 174.900 0.022 0.000 1.189 231 G CA 1.698 46.798 45.100 0.001 0.000 0.777 231 G HN 0.420 nan 8.290 nan 0.000 0.602 232 N N 0.928 119.640 118.700 0.021 0.000 2.058 232 N HA 0.027 4.767 4.740 0.000 0.000 0.191 232 N C 2.460 177.992 175.510 0.037 0.000 1.037 232 N CA 1.992 55.058 53.050 0.026 0.000 0.848 232 N CB -0.488 38.011 38.487 0.020 0.000 1.021 232 N HN 0.311 nan 8.380 nan 0.000 0.422 233 A N -0.057 122.792 122.820 0.048 0.000 1.902 233 A HA -0.077 4.243 4.320 0.000 0.000 0.217 233 A C 2.391 180.013 177.584 0.063 0.000 1.181 233 A CA 1.637 53.710 52.037 0.060 0.000 0.623 233 A CB -0.944 18.107 19.000 0.086 0.000 0.818 233 A HN 0.191 nan 8.150 nan 0.000 0.443 234 V N 0.996 120.957 119.914 0.078 0.000 2.407 234 V HA -0.250 3.870 4.120 0.000 0.000 0.248 234 V C 2.448 178.576 176.094 0.058 0.000 1.055 234 V CA 2.105 64.451 62.300 0.077 0.000 1.049 234 V CB -0.943 30.932 31.823 0.086 0.000 0.662 234 V HN 0.618 nan 8.190 nan 0.000 0.455 235 N N 0.214 118.947 118.700 0.054 0.000 2.142 235 N HA -0.055 4.685 4.740 0.000 0.000 0.186 235 N C 1.762 177.292 175.510 0.034 0.000 1.023 235 N CA 1.310 54.392 53.050 0.054 0.000 0.852 235 N CB -0.147 38.369 38.487 0.049 0.000 0.998 235 N HN 0.422 nan 8.380 nan 0.000 0.424 236 L N 0.415 121.652 121.223 0.023 0.000 2.131 236 L HA -0.083 4.257 4.340 0.000 0.000 0.210 236 L C 2.445 179.302 176.870 -0.022 0.000 1.092 236 L CA 1.020 55.863 54.840 0.006 0.000 0.759 236 L CB -0.472 41.593 42.059 0.010 0.000 0.903 236 L HN 0.101 nan 8.230 nan 0.000 0.435 237 A N -0.124 122.682 122.820 -0.024 0.000 1.873 237 A HA -0.124 4.197 4.320 0.000 0.000 0.215 237 A C 2.349 179.879 177.584 -0.090 0.000 1.186 237 A CA 1.529 53.513 52.037 -0.088 0.000 0.616 237 A CB -0.762 18.210 19.000 -0.046 0.000 0.823 237 A HN 0.162 nan 8.150 nan 0.000 0.442 238 V N 0.143 120.047 119.914 -0.016 0.000 2.332 238 V HA -0.271 3.849 4.120 0.000 0.000 0.248 238 V C 2.576 178.682 176.094 0.020 0.000 1.055 238 V CA 2.014 64.330 62.300 0.028 0.000 1.038 238 V CB -0.770 31.116 31.823 0.105 0.000 0.651 238 V HN 0.561 nan 8.190 nan 0.000 0.450 239 L N -0.399 120.829 121.223 0.009 0.000 2.046 239 L HA -0.204 4.136 4.340 0.000 0.000 0.208 239 L C 2.594 179.450 176.870 -0.023 0.000 1.077 239 L CA 1.886 56.728 54.840 0.004 0.000 0.747 239 L CB -0.578 41.483 42.059 0.003 0.000 0.896 239 L HN 0.285 nan 8.230 nan 0.000 0.432 240 K N 0.533 120.895 120.400 -0.063 0.000 2.002 240 K HA -0.170 4.150 4.320 0.000 0.000 0.209 240 K C 2.173 178.708 176.600 -0.107 0.000 1.048 240 K CA 1.332 57.559 56.287 -0.101 0.000 0.930 240 K CB -0.121 32.270 32.500 -0.181 0.000 0.714 240 K HN 0.204 nan 8.250 nan 0.000 0.438 241 L N 0.576 121.719 121.223 -0.134 0.000 2.079 241 L HA -0.204 4.136 4.340 0.000 0.000 0.210 241 L C 2.715 179.577 176.870 -0.013 0.000 1.081 241 L CA 1.357 56.143 54.840 -0.089 0.000 0.752 241 L CB -0.535 41.475 42.059 -0.081 0.000 0.896 241 L HN 0.309 nan 8.230 nan 0.000 0.433 242 S N -0.124 115.582 115.700 0.010 0.000 2.355 242 S HA -0.204 4.266 4.470 0.000 0.000 0.222 242 S C 1.844 176.458 174.600 0.022 0.000 1.031 242 S CA 1.473 59.696 58.200 0.039 0.000 0.993 242 S CB -0.089 63.141 63.200 0.049 0.000 0.859 242 S HN 0.444 nan 8.310 nan 0.000 0.453 243 E N 0.237 120.439 120.200 0.005 0.000 2.204 243 E HA -0.062 4.288 4.350 0.000 0.000 0.194 243 E C 1.863 178.464 176.600 0.003 0.000 0.989 243 E CA 0.859 57.261 56.400 0.003 0.000 0.824 243 E CB -0.004 29.693 29.700 -0.005 0.000 0.756 243 E HN 0.624 nan 8.360 nan 0.000 0.477 244 Q N -0.593 119.205 119.800 -0.003 0.000 2.365 244 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 244 Q C 1.063 177.074 176.000 0.017 0.000 0.929 244 Q CA 0.670 56.475 55.803 0.004 0.000 0.948 244 Q CB 1.113 29.849 28.738 -0.004 0.000 1.043 244 Q HN 0.390 nan 8.270 nan 0.000 0.505 245 G N 1.433 110.247 108.800 0.025 0.000 2.184 245 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 245 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 245 G C 0.712 175.644 174.900 0.053 0.000 0.975 245 G CA 0.407 45.531 45.100 0.040 0.000 0.642 245 G HN 0.416 nan 8.290 nan 0.000 0.536 246 L N 0.328 121.577 121.223 0.043 0.000 2.042 246 L HA 0.031 4.371 4.340 0.000 0.000 0.210 246 L C 2.839 179.756 176.870 0.077 0.000 1.076 246 L CA 2.626 57.494 54.840 0.048 0.000 0.749 246 L CB -0.836 41.236 42.059 0.022 0.000 0.893 246 L HN 0.503 nan 8.230 nan 0.000 0.432 247 L N -0.299 120.983 121.223 0.099 0.000 2.046 247 L HA -0.248 4.093 4.340 0.000 0.000 0.208 247 L C 2.332 179.339 176.870 0.229 0.000 1.077 247 L CA 1.784 56.735 54.840 0.185 0.000 0.747 247 L CB -0.701 41.487 42.059 0.216 0.000 0.896 247 L HN 0.311 nan 8.230 nan 0.000 0.432 248 D N 0.341 120.836 120.400 0.158 0.000 2.144 248 D HA -0.242 4.398 4.640 0.000 0.000 0.199 248 D C 2.201 178.606 176.300 0.174 0.000 0.984 248 D CA 1.294 55.383 54.000 0.149 0.000 0.834 248 D CB 0.111 40.968 40.800 0.095 0.000 0.955 248 D HN 0.092 nan 8.370 nan 0.000 0.465 249 K N -0.158 120.329 120.400 0.146 0.000 2.032 249 K HA -0.117 4.203 4.320 0.000 0.000 0.209 249 K C 2.211 178.923 176.600 0.187 0.000 1.048 249 K CA 1.145 57.513 56.287 0.135 0.000 0.927 249 K CB -0.174 32.381 32.500 0.091 0.000 0.712 249 K HN 0.221 nan 8.250 nan 0.000 0.441 250 L N 0.640 122.001 121.223 0.231 0.000 2.141 250 L HA -0.149 4.191 4.340 0.000 0.000 0.209 250 L C 2.538 179.797 176.870 0.649 0.000 1.094 250 L CA 1.002 56.056 54.840 0.356 0.000 0.763 250 L CB -0.403 41.732 42.059 0.126 0.000 0.908 250 L HN 0.186 nan 8.230 nan 0.000 0.437 251 K N 0.823 121.570 120.400 0.579 0.000 2.026 251 K HA -0.145 4.175 4.320 0.000 0.000 0.208 251 K C 1.879 178.743 176.600 0.439 0.000 1.048 251 K CA 1.496 58.059 56.287 0.460 0.000 0.929 251 K CB -0.115 32.487 32.500 0.170 0.000 0.713 251 K HN 0.226 nan 8.250 nan 0.000 0.439 252 N N 0.670 119.598 118.700 0.380 0.000 2.188 252 N HA -0.167 4.573 4.740 0.000 0.000 0.184 252 N C 1.595 177.265 175.510 0.267 0.000 1.018 252 N CA 1.096 54.394 53.050 0.415 0.000 0.858 252 N CB -0.164 38.509 38.487 0.310 0.000 0.989 252 N HN 0.325 nan 8.380 nan 0.000 0.426 253 K N 0.131 120.636 120.400 0.175 0.000 2.063 253 K HA -0.140 4.180 4.320 0.000 0.000 0.208 253 K C 1.266 177.733 176.600 -0.220 0.000 1.048 253 K CA 1.261 57.499 56.287 -0.083 0.000 0.928 253 K CB -0.084 32.283 32.500 -0.222 0.000 0.713 253 K HN 0.188 nan 8.250 nan 0.000 0.442 254 W N -1.298 120.146 121.300 0.240 0.000 3.114 254 W HA 0.131 4.791 4.660 0.000 0.000 0.279 254 W C 1.722 178.221 176.519 -0.033 0.000 1.277 254 W CA -0.809 56.593 57.345 0.094 0.000 1.630 254 W CB 0.226 29.709 29.460 0.037 0.000 1.087 254 W HN 0.160 nan 8.180 nan 0.000 0.637 255 W N -2.059 119.224 121.300 -0.028 0.000 2.922 255 W HA -0.004 4.656 4.660 0.000 0.000 0.260 255 W C 1.452 177.724 176.519 -0.412 0.000 1.088 255 W CA 0.676 57.830 57.345 -0.319 0.000 1.694 255 W CB -0.648 28.239 29.460 -0.954 0.000 1.064 255 W HN -0.123 nan 8.180 nan 0.000 0.611 256 Y N 0.357 120.876 120.300 0.365 0.000 2.353 256 Y HA 0.023 4.574 4.550 0.000 0.000 0.294 256 Y C 1.979 177.946 175.900 0.113 0.000 1.135 256 Y CA 0.236 58.453 58.100 0.196 0.000 1.176 256 Y CB -1.275 37.282 38.460 0.162 0.000 1.124 256 Y HN -0.245 nan 8.280 nan 0.000 0.537 257 D N 1.066 121.597 120.400 0.219 0.000 2.205 257 D HA -0.179 4.462 4.640 0.000 0.000 0.190 257 D C 0.894 177.223 176.300 0.048 0.000 1.002 257 D CA 1.775 55.834 54.000 0.098 0.000 0.848 257 D CB -0.334 40.479 40.800 0.021 0.000 0.975 257 D HN 0.221 nan 8.370 nan 0.000 0.449 258 K N 0.462 120.865 120.400 0.005 0.000 2.266 258 K HA 0.510 4.830 4.320 0.000 0.000 0.274 258 K C -0.399 176.217 176.600 0.026 0.000 1.090 258 K CA -0.438 55.846 56.287 -0.005 0.000 0.925 258 K CB 1.094 33.560 32.500 -0.056 0.000 1.225 258 K HN 0.118 nan 8.250 nan 0.000 0.458 259 G N 2.731 111.548 108.800 0.029 0.000 2.620 259 G HA2 0.256 4.216 3.960 0.000 0.000 0.301 259 G HA3 0.256 4.216 3.960 0.000 0.000 0.301 259 G C -0.291 174.608 174.900 -0.002 0.000 1.347 259 G CA -0.637 44.468 45.100 0.008 0.000 0.971 259 G HN 0.606 nan 8.290 nan 0.000 0.488 260 E N 0.224 120.404 120.200 -0.032 0.000 2.216 260 E HA -0.012 4.338 4.350 0.000 0.000 0.192 260 E C 0.990 177.584 176.600 -0.010 0.000 0.973 260 E CA 0.410 56.798 56.400 -0.021 0.000 0.851 260 E CB 0.368 30.048 29.700 -0.033 0.000 0.804 260 E HN 0.382 nan 8.360 nan 0.000 0.477 261 c N 2.066 120.659 118.600 -0.012 0.000 2.463 261 c HA 0.325 4.895 4.570 0.000 0.000 0.430 261 c C 1.663 175.764 174.090 0.017 0.000 1.288 261 c CA 0.048 56.378 56.329 0.002 0.000 1.619 261 c CB -1.934 40.577 42.510 0.002 0.000 1.864 261 c HN 0.689 nan 8.230 nan 0.000 0.595 262 G N 1.673 110.484 108.800 0.018 0.000 4.230 262 G HA2 -0.277 3.683 3.960 0.000 0.000 0.340 262 G HA3 -0.277 3.683 3.960 0.000 0.000 0.340 262 G C 0.313 175.235 174.900 0.036 0.000 1.315 262 G CA 0.856 45.970 45.100 0.024 0.000 1.033 262 G HN 0.686 nan 8.290 nan 0.000 0.741 263 S N 0.000 115.722 115.700 0.037 0.000 2.498 263 S HA 0.000 4.470 4.470 0.000 0.000 0.327 263 S CA 0.000 58.228 58.200 0.047 0.000 1.107 263 S CB 0.000 63.221 63.200 0.035 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517