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 1igy_1_A DATA FIRST_RESID 2 DATA SEQUENCE KCAHTVSKSM SMSVGERVTL TcKASENVVT YVSWYQQKPE QSPKLLIYGA DATA SEQUENCE SNRYTGVPDR FTGSGSATDF TLTISSVQAE DLADYHcGQG YSYPYTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.559 176.600 -0.069 0.000 0.988 2 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 2 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 3 C N -0.764 118.490 119.300 -0.078 0.000 2.608 3 C HA 0.298 nan 4.460 nan 0.000 0.325 3 C C -2.599 172.331 174.990 -0.100 0.000 1.147 3 C CA -0.935 58.020 59.018 -0.104 0.000 1.359 3 C CB 1.991 29.647 27.740 -0.139 0.000 1.912 3 C HN -0.356 7.831 8.230 -0.072 0.000 0.466 4 A N 6.335 129.107 122.820 -0.079 0.000 2.381 4 A HA 0.612 nan 4.320 nan 0.000 0.299 4 A C -1.926 175.718 177.584 0.100 0.000 1.049 4 A CA -0.551 51.480 52.037 -0.010 0.000 0.715 4 A CB 2.196 21.194 19.000 -0.003 0.000 1.222 4 A HN 0.034 8.142 8.150 -0.070 0.000 0.428 5 H N 3.731 122.830 119.070 0.048 0.000 2.457 5 H HA 0.359 nan 4.556 nan 0.000 0.335 5 H C -0.495 174.884 175.328 0.086 0.000 1.115 5 H CA -1.706 54.380 56.048 0.064 0.000 1.219 5 H CB 3.163 32.960 29.762 0.058 0.000 1.471 5 H HN 0.797 9.168 8.280 0.153 0.000 0.491 6 T N -1.343 113.324 114.554 0.189 0.000 2.767 6 T HA 0.309 nan 4.350 nan 0.000 0.288 6 T C -0.191 174.593 174.700 0.140 0.000 0.963 6 T CA -1.414 60.797 62.100 0.186 0.000 1.019 6 T CB 0.299 69.304 68.868 0.229 0.000 0.923 6 T HN 0.136 8.470 8.240 0.158 0.000 0.468 7 V N 5.864 125.881 119.914 0.172 0.000 2.637 7 V HA -0.017 nan 4.120 nan 0.000 0.296 7 V C -0.646 175.505 176.094 0.096 0.000 1.046 7 V CA 0.771 63.142 62.300 0.118 0.000 1.066 7 V CB 0.339 32.235 31.823 0.122 0.000 0.968 7 V HN 0.682 8.903 8.190 0.232 0.108 0.483 8 S N 1.666 117.401 115.700 0.057 0.000 3.385 8 S HA -0.250 nan 4.470 nan 0.000 0.613 8 S C -0.609 174.019 174.600 0.046 0.000 0.653 8 S CA 0.376 58.602 58.200 0.044 0.000 1.401 8 S CB 0.424 63.651 63.200 0.046 0.000 1.031 8 S HN -0.078 8.260 8.310 0.046 0.000 0.883 9 K N 0.962 121.376 120.400 0.023 0.000 2.211 9 K HA -0.252 nan 4.320 nan 0.000 0.204 9 K C -0.635 175.985 176.600 0.034 0.000 1.047 9 K CA 1.911 58.210 56.287 0.019 0.000 0.935 9 K CB 0.342 32.839 32.500 -0.005 0.000 0.728 9 K HN 0.366 8.623 8.250 0.011 0.000 0.452 10 S N -5.578 110.144 115.700 0.036 0.000 2.547 10 S HA 0.311 nan 4.470 nan 0.000 0.270 10 S C -1.558 173.071 174.600 0.048 0.000 1.150 10 S CA -0.728 57.499 58.200 0.047 0.000 0.850 10 S CB 2.421 65.641 63.200 0.033 0.000 1.118 10 S HN -0.740 7.550 8.310 0.030 0.037 0.461 11 M N 2.117 121.754 119.600 0.062 0.000 2.224 11 M HA 0.157 nan 4.480 nan 0.000 0.281 11 M C -1.971 174.373 176.300 0.075 0.000 1.025 11 M CA -0.354 54.979 55.300 0.055 0.000 0.954 11 M CB 4.075 36.697 32.600 0.038 0.000 1.639 11 M HN 0.739 8.970 8.290 0.076 0.104 0.461 12 S N 7.056 122.804 115.700 0.081 0.000 2.434 12 S HA 0.402 nan 4.470 nan 0.000 0.318 12 S C -1.352 173.306 174.600 0.097 0.000 1.062 12 S CA 0.019 58.288 58.200 0.115 0.000 1.116 12 S CB 0.235 63.522 63.200 0.145 0.000 0.977 12 S HN 0.423 8.774 8.310 0.068 0.000 0.480 13 M N 5.424 125.074 119.600 0.083 0.000 2.535 13 M HA 0.329 nan 4.480 nan 0.000 0.314 13 M C -1.180 175.146 176.300 0.044 0.000 1.153 13 M CA -1.502 53.829 55.300 0.052 0.000 0.924 13 M CB 4.487 37.102 32.600 0.025 0.000 1.710 13 M HN 0.463 8.808 8.290 0.091 0.000 0.451 14 S N 1.872 117.585 115.700 0.022 0.000 2.654 14 S HA 0.463 nan 4.470 nan 0.000 0.283 14 S C -0.472 174.121 174.600 -0.011 0.000 1.180 14 S CA -0.910 57.290 58.200 -0.000 0.000 1.021 14 S CB 1.187 64.380 63.200 -0.011 0.000 1.018 14 S HN 0.350 9.028 8.310 0.020 -0.356 0.532 15 V N 1.258 121.159 119.914 -0.022 0.000 2.953 15 V HA -0.432 nan 4.120 nan 0.000 0.304 15 V C 1.299 177.373 176.094 -0.033 0.000 1.138 15 V CA 3.170 65.453 62.300 -0.030 0.000 1.266 15 V CB -0.777 31.025 31.823 -0.034 0.000 0.923 15 V HN 0.704 8.879 8.190 -0.026 0.000 0.505 16 G N 5.275 114.050 108.800 -0.042 0.000 2.245 16 G HA2 -0.474 nan 3.960 nan 0.000 0.264 16 G HA3 -0.474 nan 3.960 nan 0.000 0.264 16 G C -0.271 174.606 174.900 -0.039 0.000 0.985 16 G CA -0.042 45.032 45.100 -0.043 0.000 0.625 16 G HN 0.424 8.746 8.290 -0.050 -0.062 0.536 17 E N 1.274 121.454 120.200 -0.032 0.000 2.360 17 E HA -0.152 nan 4.350 nan 0.000 0.269 17 E C -0.612 175.967 176.600 -0.036 0.000 1.022 17 E CA -0.145 56.240 56.400 -0.026 0.000 0.887 17 E CB 0.666 30.358 29.700 -0.014 0.000 0.990 17 E HN -0.418 7.812 8.360 -0.029 0.113 0.426 18 R N 4.713 125.192 120.500 -0.034 0.000 2.272 18 R HA 0.096 nan 4.340 nan 0.000 0.334 18 R C -1.156 175.120 176.300 -0.041 0.000 1.117 18 R CA 0.170 56.245 56.100 -0.042 0.000 0.966 18 R CB 0.140 30.419 30.300 -0.036 0.000 1.049 18 R HN 0.227 8.480 8.270 -0.028 0.000 0.477 19 V N 8.384 128.265 119.914 -0.054 0.000 2.483 19 V HA 0.335 nan 4.120 nan 0.000 0.295 19 V C -2.300 173.742 176.094 -0.087 0.000 1.035 19 V CA -1.534 60.731 62.300 -0.060 0.000 0.896 19 V CB 3.013 34.799 31.823 -0.062 0.000 0.986 19 V HN -0.023 8.129 8.190 -0.063 0.000 0.447 20 T N 7.573 122.083 114.554 -0.075 0.000 2.900 20 T HA 0.703 nan 4.350 nan 0.000 0.295 20 T C -1.549 173.109 174.700 -0.071 0.000 1.044 20 T CA -1.049 60.996 62.100 -0.092 0.000 0.995 20 T CB 1.333 70.167 68.868 -0.057 0.000 1.072 20 T HN 0.195 8.405 8.240 -0.050 0.000 0.473 21 L N 2.765 123.931 121.223 -0.095 0.000 2.482 21 L HA 0.586 nan 4.340 nan 0.000 0.263 21 L C -1.535 175.404 176.870 0.115 0.000 0.957 21 L CA -1.237 53.605 54.840 0.004 0.000 0.836 21 L CB 2.672 44.730 42.059 -0.003 0.000 1.324 21 L HN -0.252 7.875 8.230 -0.171 0.000 0.406 22 T N -4.208 110.481 114.554 0.225 0.000 2.937 22 T HA 0.432 nan 4.350 nan 0.000 0.283 22 T C -1.766 173.187 174.700 0.422 0.000 1.012 22 T CA -2.409 59.897 62.100 0.344 0.000 0.997 22 T CB 2.515 71.504 68.868 0.201 0.000 1.136 22 T HN -0.141 8.201 8.240 0.170 0.000 0.551 23 c N 1.556 120.388 118.600 0.387 0.000 2.432 23 c HA 0.588 nan 4.570 nan 0.000 0.334 23 c C -1.878 172.358 174.090 0.243 0.000 1.155 23 c CA -1.284 55.199 56.329 0.256 0.000 1.335 23 c CB 1.416 43.956 42.510 0.050 0.000 1.964 23 c HN 0.235 8.610 8.230 0.403 0.097 0.444 24 K N 6.791 127.302 120.400 0.185 0.000 2.213 24 K HA 0.490 nan 4.320 nan 0.000 0.270 24 K C -1.783 174.891 176.600 0.123 0.000 1.002 24 K CA -1.862 54.506 56.287 0.135 0.000 0.868 24 K CB 2.155 34.715 32.500 0.101 0.000 1.093 24 K HN 0.804 9.168 8.250 0.190 0.000 0.454 25 A N 4.632 127.522 122.820 0.117 0.000 2.320 25 A HA 0.557 nan 4.320 nan 0.000 0.334 25 A C 0.344 177.935 177.584 0.011 0.000 1.147 25 A CA -1.932 50.149 52.037 0.073 0.000 0.820 25 A CB 1.622 20.706 19.000 0.140 0.000 1.218 25 A HN 0.440 8.531 8.150 0.117 0.129 0.482 26 S N 0.855 116.536 115.700 -0.032 0.000 2.382 26 S HA -0.283 nan 4.470 nan 0.000 0.228 26 S C 0.464 175.033 174.600 -0.052 0.000 1.027 26 S CA 2.666 60.836 58.200 -0.051 0.000 0.991 26 S CB 0.355 63.512 63.200 -0.071 0.000 0.823 26 S HN 0.682 8.966 8.310 -0.043 0.000 0.469 27 E N -1.130 119.031 120.200 -0.065 0.000 2.476 27 E HA 0.242 nan 4.350 nan 0.000 0.246 27 E C -1.825 174.713 176.600 -0.103 0.000 0.872 27 E CA -1.805 54.539 56.400 -0.093 0.000 0.867 27 E CB 2.433 32.054 29.700 -0.131 0.000 1.533 27 E HN -0.401 7.923 8.360 -0.060 0.000 0.399 28 N N 0.108 118.715 118.700 -0.154 0.000 2.444 28 N HA -0.043 nan 4.740 nan 0.000 0.271 28 N C -1.014 174.298 175.510 -0.330 0.000 1.069 28 N CA 0.375 53.334 53.050 -0.152 0.000 0.965 28 N CB 0.122 38.532 38.487 -0.128 0.000 1.092 28 N HN -0.027 8.255 8.380 -0.164 0.000 0.476 29 V N 5.999 125.830 119.914 -0.140 0.000 2.991 29 V HA 0.104 nan 4.120 nan 0.000 0.355 29 V C -0.523 175.692 176.094 0.201 0.000 1.384 29 V CA -0.704 61.479 62.300 -0.194 0.000 1.171 29 V CB 0.289 32.108 31.823 -0.007 0.000 1.190 29 V HN 0.019 8.250 8.190 0.068 0.000 0.540 30 V N 2.400 122.420 119.914 0.177 0.000 5.785 30 V HA -0.424 nan 4.120 nan 0.000 0.121 30 V C 0.602 176.874 176.094 0.296 0.000 0.739 30 V CA 1.220 63.649 62.300 0.215 0.000 0.480 30 V CB -3.058 28.845 31.823 0.134 0.000 0.234 30 V HN 0.296 8.789 8.190 0.049 -0.274 0.345 31 T N 1.502 116.331 114.554 0.459 0.000 3.708 31 T HA -0.423 nan 4.350 nan 0.000 0.375 31 T C -0.786 174.178 174.700 0.439 0.000 0.763 31 T CA 1.521 63.882 62.100 0.435 0.000 1.915 31 T CB -1.102 67.989 68.868 0.372 0.000 1.783 31 T HN 0.443 9.045 8.240 0.603 0.000 0.734 32 Y N -2.401 117.869 120.300 -0.051 0.000 2.699 32 Y HA 0.208 nan 4.550 nan 0.000 0.282 32 Y C -1.475 174.292 175.900 -0.221 0.000 1.058 32 Y CA -2.663 55.395 58.100 -0.070 0.000 1.194 32 Y CB 0.085 38.582 38.460 0.060 0.000 1.193 32 Y HN -0.621 7.771 8.280 0.187 0.000 0.562 33 V N -0.147 119.592 119.914 -0.292 0.000 2.732 33 V HA 0.505 nan 4.120 nan 0.000 0.310 33 V C -1.498 174.408 176.094 -0.313 0.000 1.053 33 V CA -2.529 59.516 62.300 -0.425 0.000 0.957 33 V CB 1.956 33.290 31.823 -0.815 0.000 1.018 33 V HN -0.684 7.252 8.190 -0.311 0.067 0.452 34 S N 0.595 116.095 115.700 -0.335 0.000 2.776 34 S HA 0.289 nan 4.470 nan 0.000 0.284 34 S C -0.896 173.390 174.600 -0.524 0.000 1.160 34 S CA -0.769 57.210 58.200 -0.368 0.000 1.051 34 S CB 1.719 64.672 63.200 -0.412 0.000 1.037 34 S HN -0.219 7.899 8.310 -0.320 0.000 0.485 35 W N 4.584 125.677 121.300 -0.344 0.000 2.253 35 W HA 0.031 nan 4.660 nan 0.000 0.322 35 W C -1.140 175.171 176.519 -0.348 0.000 1.342 35 W CA 0.335 57.563 57.345 -0.196 0.000 1.218 35 W CB 0.600 30.009 29.460 -0.084 0.000 1.205 35 W HN 0.079 8.319 8.180 0.100 0.000 0.551 36 Y N 1.747 122.238 120.300 0.318 0.000 2.393 36 Y HA 0.345 nan 4.550 nan 0.000 0.341 36 Y C -1.630 174.346 175.900 0.127 0.000 0.988 36 Y CA -1.502 56.691 58.100 0.156 0.000 1.078 36 Y CB 3.018 41.489 38.460 0.020 0.000 1.203 36 Y HN -0.125 8.476 8.280 0.535 0.000 0.453 37 Q N 2.347 122.215 119.800 0.114 0.000 2.314 37 Q HA 0.358 nan 4.340 nan 0.000 0.259 37 Q C -1.705 174.211 176.000 -0.141 0.000 0.951 37 Q CA -1.367 54.309 55.803 -0.212 0.000 0.909 37 Q CB 2.191 30.826 28.738 -0.171 0.000 1.236 37 Q HN 0.711 9.070 8.270 0.148 0.000 0.444 38 Q N 8.887 128.539 119.800 -0.246 0.000 2.523 38 Q HA 0.283 nan 4.340 nan 0.000 0.251 38 Q C -1.636 174.274 176.000 -0.151 0.000 1.033 38 Q CA -1.688 54.046 55.803 -0.115 0.000 0.746 38 Q CB 1.944 30.681 28.738 -0.001 0.000 1.189 38 Q HN 0.488 8.471 8.270 -0.478 0.000 0.508 39 K N 7.025 127.363 120.400 -0.104 0.000 2.295 39 K HA 0.128 nan 4.320 nan 0.000 0.270 39 K C -2.108 174.470 176.600 -0.036 0.000 1.011 39 K CA -1.322 54.926 56.287 -0.065 0.000 0.953 39 K CB -0.763 31.721 32.500 -0.026 0.000 0.956 39 K HN 0.225 8.427 8.250 -0.079 0.000 0.477 40 P HA -0.183 nan 4.420 nan 0.000 0.267 40 P C -1.065 176.234 177.300 -0.001 0.000 1.195 40 P CA 1.306 64.403 63.100 -0.004 0.000 0.773 40 P CB 0.116 31.821 31.700 0.009 0.000 0.837 41 E N -4.453 115.748 120.200 0.002 0.000 2.735 41 E HA -0.365 nan 4.350 nan 0.000 0.261 41 E C -1.331 175.268 176.600 -0.002 0.000 1.137 41 E CA 1.508 57.909 56.400 0.003 0.000 0.754 41 E CB -1.404 28.300 29.700 0.007 0.000 1.352 41 E HN 0.491 8.854 8.360 0.005 0.000 0.430 42 Q N -4.080 115.715 119.800 -0.008 0.000 2.462 42 Q HA 0.241 nan 4.340 nan 0.000 0.285 42 Q C -1.352 174.638 176.000 -0.018 0.000 1.035 42 Q CA -1.310 54.487 55.803 -0.009 0.000 0.799 42 Q CB 3.319 32.055 28.738 -0.003 0.000 1.452 42 Q HN -0.696 7.511 8.270 -0.010 0.058 0.404 43 S N -0.067 115.622 115.700 -0.019 0.000 2.563 43 S HA 0.041 nan 4.470 nan 0.000 0.284 43 S C -0.866 173.717 174.600 -0.029 0.000 1.331 43 S CA -0.648 57.532 58.200 -0.033 0.000 1.047 43 S CB -0.828 62.355 63.200 -0.028 0.000 0.859 43 S HN 0.216 8.518 8.310 -0.013 0.000 0.514 44 P HA 0.011 nan 4.420 nan 0.000 0.271 44 P C -1.704 175.615 177.300 0.032 0.000 1.233 44 P CA -0.065 63.017 63.100 -0.029 0.000 0.789 44 P CB 0.547 32.162 31.700 -0.142 0.000 0.951 45 K N 0.341 120.810 120.400 0.115 0.000 2.468 45 K HA 0.248 nan 4.320 nan 0.000 0.252 45 K C -1.482 175.281 176.600 0.272 0.000 0.932 45 K CA -1.636 54.752 56.287 0.168 0.000 0.794 45 K CB 3.575 36.148 32.500 0.121 0.000 1.241 45 K HN 0.335 8.560 8.250 0.124 0.099 0.428 46 L N 6.845 128.248 121.223 0.300 0.000 2.530 46 L HA -0.025 nan 4.340 nan 0.000 0.273 46 L C -0.647 176.289 176.870 0.110 0.000 1.141 46 L CA 0.959 55.886 54.840 0.145 0.000 0.905 46 L CB -0.078 41.977 42.059 -0.008 0.000 1.202 46 L HN 0.584 8.979 8.230 0.275 0.000 0.473 47 L N 8.123 129.340 121.223 -0.011 0.000 2.117 47 L HA 0.177 nan 4.340 nan 0.000 0.200 47 L C -0.935 175.938 176.870 0.005 0.000 1.110 47 L CA 1.674 56.508 54.840 -0.009 0.000 0.774 47 L CB 1.384 43.377 42.059 -0.110 0.000 0.934 47 L HN 0.616 8.774 8.230 -0.120 0.000 0.456 48 I N -9.038 111.505 120.570 -0.044 0.000 2.846 48 I HA 0.615 nan 4.170 nan 0.000 0.307 48 I C -2.513 173.565 176.117 -0.065 0.000 1.053 48 I CA -2.252 59.006 61.300 -0.070 0.000 1.050 48 I CB 3.098 41.074 38.000 -0.040 0.000 1.239 48 I HN -0.787 7.402 8.210 -0.035 0.000 0.439 49 Y N -0.880 119.369 120.300 -0.084 0.000 2.576 49 Y HA 0.440 nan 4.550 nan 0.000 0.346 49 Y C -0.754 175.092 175.900 -0.089 0.000 1.018 49 Y CA -2.014 55.993 58.100 -0.156 0.000 1.050 49 Y CB 2.033 40.353 38.460 -0.233 0.000 1.280 49 Y HN -0.322 7.653 8.280 -0.509 0.000 0.474 50 G N 1.702 110.584 108.800 0.136 0.000 2.531 50 G HA2 -0.431 nan 3.960 nan 0.000 0.274 50 G HA3 -0.431 nan 3.960 nan 0.000 0.274 50 G C -0.829 174.125 174.900 0.091 0.000 1.159 50 G CA 0.422 45.582 45.100 0.099 0.000 0.969 50 G HN -0.366 7.950 8.290 0.043 0.000 0.554 51 A N 2.049 124.949 122.820 0.133 0.000 1.831 51 A HA -0.050 nan 4.320 nan 0.000 0.213 51 A C -0.669 176.998 177.584 0.139 0.000 1.223 51 A CA 2.634 54.781 52.037 0.182 0.000 0.604 51 A CB 0.066 19.170 19.000 0.172 0.000 0.878 51 A HN 0.365 8.593 8.150 0.131 0.000 0.450 52 S N -3.460 112.271 115.700 0.052 0.000 3.385 52 S HA -0.077 nan 4.470 nan 0.000 0.176 52 S C -1.360 173.145 174.600 -0.159 0.000 0.851 52 S CA -1.241 56.955 58.200 -0.006 0.000 1.039 52 S CB 1.361 64.567 63.200 0.010 0.000 1.241 52 S HN -0.346 7.989 8.310 0.041 0.000 0.859 53 N N 0.543 119.140 118.700 -0.171 0.000 2.527 53 N HA -0.361 nan 4.740 nan 0.000 0.293 53 N C -0.550 174.691 175.510 -0.449 0.000 1.283 53 N CA 0.744 53.605 53.050 -0.315 0.000 0.702 53 N CB -0.791 37.419 38.487 -0.460 0.000 0.937 53 N HN 0.160 8.489 8.380 -0.085 0.000 0.536 54 R N 0.726 121.108 120.500 -0.197 0.000 2.522 54 R HA -0.053 nan 4.340 nan 0.000 0.284 54 R C 0.079 176.358 176.300 -0.036 0.000 1.032 54 R CA 0.250 56.291 56.100 -0.098 0.000 1.049 54 R CB 0.492 30.794 30.300 0.004 0.000 0.956 54 R HN -0.107 8.091 8.270 -0.119 0.000 0.422 55 Y N 7.056 127.290 120.300 -0.108 0.000 2.426 55 Y HA -0.145 nan 4.550 nan 0.000 0.344 55 Y C -0.205 175.735 175.900 0.068 0.000 1.256 55 Y CA -0.423 57.717 58.100 0.066 0.000 1.451 55 Y CB 1.612 40.157 38.460 0.143 0.000 1.342 55 Y HN -0.257 8.099 8.280 0.127 0.000 0.600 56 T N -0.277 114.095 114.554 -0.303 0.000 2.908 56 T HA -0.075 nan 4.350 nan 0.000 0.301 56 T C 0.417 174.979 174.700 -0.231 0.000 1.019 56 T CA 0.649 62.587 62.100 -0.270 0.000 1.152 56 T CB -0.011 68.667 68.868 -0.316 0.000 0.966 56 T HN 0.030 7.951 8.240 -0.532 0.000 0.540 57 G N 3.531 112.278 108.800 -0.087 0.000 2.165 57 G HA2 -0.279 nan 3.960 nan 0.000 0.226 57 G HA3 -0.279 nan 3.960 nan 0.000 0.226 57 G C -1.620 173.304 174.900 0.041 0.000 1.035 57 G CA 0.136 45.218 45.100 -0.031 0.000 0.744 57 G HN 0.327 8.580 8.290 -0.061 0.000 0.501 58 V N -0.210 119.744 119.914 0.067 0.000 2.531 58 V HA 0.244 nan 4.120 nan 0.000 0.301 58 V C -2.304 173.878 176.094 0.147 0.000 1.034 58 V CA -2.955 59.440 62.300 0.158 0.000 0.865 58 V CB 2.731 34.660 31.823 0.177 0.000 0.995 58 V HN -0.555 7.657 8.190 0.036 0.000 0.424 59 P HA 0.056 nan 4.420 nan 0.000 0.265 59 P C -0.546 176.763 177.300 0.014 0.000 1.193 59 P CA -0.164 62.946 63.100 0.018 0.000 0.765 59 P CB 0.752 32.358 31.700 -0.157 0.000 0.823 60 D N 3.130 123.516 120.400 -0.023 0.000 2.265 60 D HA -0.257 nan 4.640 nan 0.000 0.208 60 D C 0.603 176.877 176.300 -0.043 0.000 0.977 60 D CA 2.324 56.313 54.000 -0.018 0.000 0.871 60 D CB -0.368 40.415 40.800 -0.028 0.000 0.925 60 D HN 0.228 8.578 8.370 -0.033 0.000 0.485 61 R N -3.694 116.729 120.500 -0.127 0.000 2.081 61 R HA -0.228 nan 4.340 nan 0.000 0.235 61 R C 0.613 176.854 176.300 -0.099 0.000 1.131 61 R CA 1.070 57.064 56.100 -0.176 0.000 0.960 61 R CB -0.503 29.601 30.300 -0.327 0.000 0.856 61 R HN -0.309 7.808 8.270 -0.169 0.052 0.436 62 F N 0.876 120.781 119.950 -0.076 0.000 2.572 62 F HA 0.009 nan 4.527 nan 0.000 0.370 62 F C -1.102 174.632 175.800 -0.109 0.000 1.103 62 F CA 0.854 58.788 58.000 -0.110 0.000 1.286 62 F CB -0.201 38.751 39.000 -0.080 0.000 1.105 62 F HN -0.667 7.539 8.300 -0.156 0.000 0.583 63 T N 5.193 119.782 114.554 0.058 0.000 3.105 63 T HA 0.253 nan 4.350 nan 0.000 0.321 63 T C -1.746 172.910 174.700 -0.074 0.000 1.135 63 T CA -0.060 62.033 62.100 -0.012 0.000 1.053 63 T CB 3.669 72.533 68.868 -0.007 0.000 1.133 63 T HN 0.198 8.455 8.240 0.028 0.000 0.463 64 G N 1.606 110.384 108.800 -0.035 0.000 2.461 64 G HA2 0.601 nan 3.960 nan 0.000 0.329 64 G HA3 0.601 nan 3.960 nan 0.000 0.329 64 G C -2.373 172.583 174.900 0.093 0.000 1.170 64 G CA -1.439 43.676 45.100 0.024 0.000 0.935 64 G HN 0.116 8.397 8.290 -0.016 0.000 0.492 65 S N -1.509 114.303 115.700 0.187 0.000 2.578 65 S HA 0.106 nan 4.470 nan 0.000 0.272 65 S C -1.635 173.124 174.600 0.264 0.000 1.145 65 S CA -0.285 58.020 58.200 0.174 0.000 0.835 65 S CB 1.437 64.692 63.200 0.092 0.000 1.104 65 S HN -0.169 8.309 8.310 0.280 0.000 0.458 66 G N 2.656 111.559 108.800 0.172 0.000 2.368 66 G HA2 -0.040 nan 3.960 nan 0.000 0.302 66 G HA3 -0.040 nan 3.960 nan 0.000 0.302 66 G C -2.431 172.434 174.900 -0.060 0.000 1.329 66 G CA 0.193 45.279 45.100 -0.024 0.000 0.935 66 G HN -0.125 8.242 8.290 0.129 0.000 0.590 67 S N -1.072 114.343 115.700 -0.474 0.000 4.736 67 S HA 0.183 nan 4.470 nan 0.000 0.170 67 S C -0.685 173.849 174.600 -0.110 0.000 1.074 67 S CA 1.314 59.440 58.200 -0.123 0.000 1.250 67 S CB 0.638 63.787 63.200 -0.085 0.000 1.772 67 S HN 0.729 8.383 8.310 -1.094 0.000 0.633 68 A N -0.118 122.522 122.820 -0.299 0.000 2.083 68 A HA 0.302 nan 4.320 nan 0.000 0.210 68 A C 0.576 178.070 177.584 -0.151 0.000 2.137 68 A CA 1.896 53.872 52.037 -0.103 0.000 1.008 68 A CB 0.081 19.039 19.000 -0.070 0.000 1.306 68 A HN 0.208 8.132 8.150 -0.376 0.000 0.632 69 T N -5.662 108.780 114.554 -0.188 0.000 3.081 69 T HA 0.066 nan 4.350 nan 0.000 0.255 69 T C -0.632 173.969 174.700 -0.166 0.000 1.113 69 T CA 1.395 63.432 62.100 -0.106 0.000 1.082 69 T CB -0.458 68.369 68.868 -0.068 0.000 0.939 69 T HN -0.015 8.115 8.240 -0.183 0.000 0.506 70 D N -0.805 119.333 120.400 -0.438 0.000 2.433 70 D HA 0.546 nan 4.640 nan 0.000 0.236 70 D C -2.239 173.563 176.300 -0.830 0.000 1.026 70 D CA -0.953 52.826 54.000 -0.368 0.000 0.884 70 D CB 2.639 43.326 40.800 -0.187 0.000 1.384 70 D HN -0.486 7.500 8.370 -0.563 0.046 0.477 71 F N -2.816 117.214 119.950 0.132 0.000 3.152 71 F HA 0.300 nan 4.527 nan 0.000 0.367 71 F C -0.933 175.079 175.800 0.352 0.000 1.272 71 F CA -0.782 57.342 58.000 0.207 0.000 1.172 71 F CB 2.916 42.011 39.000 0.158 0.000 1.552 71 F HN -0.310 8.069 8.300 0.132 0.000 0.616 72 T N 0.943 115.724 114.554 0.378 0.000 2.770 72 T HA 0.515 nan 4.350 nan 0.000 0.281 72 T C -1.497 173.308 174.700 0.175 0.000 0.981 72 T CA -1.708 60.548 62.100 0.259 0.000 0.955 72 T CB 2.004 70.932 68.868 0.100 0.000 1.060 72 T HN 0.791 9.095 8.240 0.272 0.099 0.531 73 L N -0.367 120.761 121.223 -0.159 0.000 2.635 73 L HA 0.245 nan 4.340 nan 0.000 0.251 73 L C -1.683 174.973 176.870 -0.356 0.000 1.056 73 L CA 0.612 55.145 54.840 -0.511 0.000 0.936 73 L CB 1.461 42.603 42.059 -1.528 0.000 1.162 73 L HN -0.083 8.082 8.230 -0.109 0.000 0.481 74 T N 7.779 122.223 114.554 -0.184 0.000 2.889 74 T HA 0.534 nan 4.350 nan 0.000 0.291 74 T C -1.429 173.218 174.700 -0.088 0.000 0.995 74 T CA 0.419 62.447 62.100 -0.119 0.000 1.092 74 T CB 1.130 69.960 68.868 -0.065 0.000 0.954 74 T HN 0.692 8.850 8.240 -0.137 0.000 0.506 75 I N 4.627 125.150 120.570 -0.078 0.000 2.493 75 I HA 0.312 nan 4.170 nan 0.000 0.279 75 I C -1.711 174.355 176.117 -0.084 0.000 1.045 75 I CA -1.094 60.177 61.300 -0.049 0.000 1.106 75 I CB 1.818 39.805 38.000 -0.022 0.000 1.216 75 I HN 0.689 8.842 8.210 -0.095 0.000 0.459 76 S N 6.799 122.447 115.700 -0.086 0.000 2.414 76 S HA 0.035 nan 4.470 nan 0.000 0.290 76 S C -0.689 173.848 174.600 -0.105 0.000 1.160 76 S CA -0.261 57.891 58.200 -0.080 0.000 1.069 76 S CB -0.413 62.748 63.200 -0.065 0.000 1.012 76 S HN -0.093 8.169 8.310 -0.080 0.000 0.510 77 S N 2.775 118.420 115.700 -0.091 0.000 2.815 77 S HA -0.303 nan 4.470 nan 0.000 0.857 77 S C -1.384 173.145 174.600 -0.118 0.000 0.862 77 S CA -0.331 57.812 58.200 -0.095 0.000 1.494 77 S CB 0.624 63.765 63.200 -0.098 0.000 1.073 77 S HN -0.347 7.918 8.310 -0.074 0.000 0.247 78 V N 3.136 123.002 119.914 -0.080 0.000 3.610 78 V HA 0.094 nan 4.120 nan 0.000 0.285 78 V C -0.724 175.331 176.094 -0.066 0.000 1.012 78 V CA -0.836 61.426 62.300 -0.063 0.000 0.975 78 V CB 0.739 32.548 31.823 -0.022 0.000 1.247 78 V HN 0.072 8.298 8.190 -0.061 -0.073 0.424 79 Q N -2.315 117.466 119.800 -0.032 0.000 2.944 79 Q HA 0.062 nan 4.340 nan 0.000 0.328 79 Q C -0.134 175.867 176.000 0.003 0.000 0.810 79 Q CA 0.164 55.949 55.803 -0.030 0.000 0.847 79 Q CB 2.877 31.581 28.738 -0.057 0.000 1.408 79 Q HN -0.193 8.075 8.270 -0.002 0.000 0.484 80 A N 0.083 122.903 122.820 -0.000 0.000 1.970 80 A HA -0.019 nan 4.320 nan 0.000 0.216 80 A C 0.952 178.557 177.584 0.036 0.000 1.170 80 A CA 2.583 54.627 52.037 0.012 0.000 0.645 80 A CB -0.138 18.862 19.000 0.000 0.000 0.816 80 A HN 0.459 8.601 8.150 -0.013 0.000 0.447 81 E N -3.888 116.333 120.200 0.035 0.000 2.526 81 E HA -0.188 nan 4.350 nan 0.000 0.198 81 E C -0.591 176.099 176.600 0.150 0.000 1.091 81 E CA 1.129 57.572 56.400 0.071 0.000 0.880 81 E CB -0.472 29.254 29.700 0.043 0.000 0.873 81 E HN 0.349 8.700 8.360 0.010 0.016 0.527 82 D N -3.430 117.058 120.400 0.146 0.000 2.503 82 D HA 0.145 nan 4.640 nan 0.000 0.218 82 D C -1.218 175.240 176.300 0.263 0.000 1.183 82 D CA -0.560 53.598 54.000 0.262 0.000 0.827 82 D CB 1.042 41.937 40.800 0.157 0.000 1.034 82 D HN -0.671 7.532 8.370 0.091 0.221 0.510 83 L N 0.799 122.120 121.223 0.163 0.000 2.278 83 L HA 0.077 nan 4.340 nan 0.000 0.287 83 L C -1.649 175.280 176.870 0.098 0.000 1.072 83 L CA -0.159 54.760 54.840 0.131 0.000 0.819 83 L CB -0.319 41.784 42.059 0.074 0.000 1.176 83 L HN -0.846 7.459 8.230 0.125 0.000 0.435 84 A N 5.616 128.494 122.820 0.097 0.000 2.395 84 A HA 0.173 nan 4.320 nan 0.000 0.296 84 A C -2.637 174.871 177.584 -0.128 0.000 0.983 84 A CA -0.368 51.622 52.037 -0.079 0.000 0.581 84 A CB 2.590 21.437 19.000 -0.255 0.000 1.426 84 A HN -0.009 8.249 8.150 0.181 0.000 0.503 85 D N -1.572 118.650 120.400 -0.297 0.000 2.193 85 D HA 0.805 nan 4.640 nan 0.000 0.249 85 D C -1.299 174.616 176.300 -0.641 0.000 1.034 85 D CA -0.089 53.734 54.000 -0.296 0.000 0.902 85 D CB 2.950 43.586 40.800 -0.273 0.000 1.182 85 D HN -0.240 7.953 8.370 -0.294 0.000 0.436 86 Y N -1.461 118.649 120.300 -0.316 0.000 2.421 86 Y HA 0.479 nan 4.550 nan 0.000 0.339 86 Y C -1.475 174.392 175.900 -0.054 0.000 0.996 86 Y CA -1.228 56.777 58.100 -0.158 0.000 1.046 86 Y CB 3.514 41.999 38.460 0.043 0.000 1.226 86 Y HN 0.847 8.996 8.280 -0.035 0.110 0.445 87 H N -1.886 117.448 119.070 0.439 0.000 3.026 87 H HA 0.429 nan 4.556 nan 0.000 0.352 87 H C -1.216 174.151 175.328 0.065 0.000 1.090 87 H CA -2.551 53.643 56.048 0.244 0.000 1.268 87 H CB 1.513 31.356 29.762 0.136 0.000 1.816 87 H HN -0.008 8.665 8.280 0.656 0.000 0.518 88 c N -0.780 117.676 118.600 -0.241 0.000 2.657 88 c HA 0.291 nan 4.570 nan 0.000 0.404 88 c C 0.069 174.132 174.090 -0.045 0.000 1.291 88 c CA -1.664 54.300 56.329 -0.608 0.000 2.218 88 c CB 0.605 42.517 42.510 -0.995 0.000 2.687 88 c HN 0.797 8.874 8.230 -0.256 0.000 0.634 89 G N -0.275 108.525 108.800 0.000 0.000 2.605 89 G HA2 0.226 nan 3.960 nan 0.000 0.304 89 G HA3 0.226 nan 3.960 nan 0.000 0.304 89 G C -2.182 172.650 174.900 -0.114 0.000 1.333 89 G CA -0.964 44.283 45.100 0.245 0.000 0.973 89 G HN -0.225 7.925 8.290 -0.232 0.000 0.507 90 Q N 6.743 126.427 119.800 -0.193 0.000 2.271 90 Q HA -0.095 nan 4.340 nan 0.000 0.273 90 Q C -0.321 175.603 176.000 -0.126 0.000 1.051 90 Q CA -0.007 55.712 55.803 -0.141 0.000 0.901 90 Q CB 0.277 28.963 28.738 -0.087 0.000 1.174 90 Q HN -0.249 7.795 8.270 -0.214 0.098 0.385 91 G N 5.094 113.857 108.800 -0.062 0.000 3.596 91 G HA2 0.055 nan 3.960 nan 0.000 0.274 91 G HA3 0.055 nan 3.960 nan 0.000 0.274 91 G C -1.271 173.826 174.900 0.328 0.000 1.007 91 G CA -0.461 44.541 45.100 -0.163 0.000 0.825 91 G HN 0.356 8.641 8.290 -0.009 0.000 0.508 92 Y N -0.612 119.859 120.300 0.285 0.000 2.070 92 Y HA -0.247 nan 4.550 nan 0.000 0.279 92 Y C -0.925 175.143 175.900 0.279 0.000 1.134 92 Y CA 2.647 60.916 58.100 0.280 0.000 1.113 92 Y CB 0.938 39.437 38.460 0.065 0.000 0.981 92 Y HN -0.453 8.069 8.280 0.403 0.000 0.487 93 S N -3.737 112.224 115.700 0.436 0.000 2.546 93 S HA -0.001 nan 4.470 nan 0.000 0.272 93 S C -1.246 173.306 174.600 -0.079 0.000 1.140 93 S CA -1.344 56.985 58.200 0.215 0.000 0.920 93 S CB 2.414 65.776 63.200 0.270 0.000 1.083 93 S HN -0.699 7.864 8.310 0.423 0.000 0.476 94 Y N 1.312 121.310 120.300 -0.503 0.000 2.805 94 Y HA -0.117 nan 4.550 nan 0.000 0.337 94 Y C -0.490 175.248 175.900 -0.270 0.000 1.252 94 Y CA -0.670 57.075 58.100 -0.592 0.000 1.515 94 Y CB -0.661 37.498 38.460 -0.502 0.000 1.305 94 Y HN 0.088 8.564 8.280 0.328 0.000 0.600 95 P HA 0.103 nan 4.420 nan 0.000 0.284 95 P C -2.009 175.137 177.300 -0.256 0.000 1.253 95 P CA -0.639 62.350 63.100 -0.185 0.000 0.800 95 P CB 0.801 32.450 31.700 -0.086 0.000 0.961 96 Y N 0.634 120.760 120.300 -0.289 0.000 2.425 96 Y HA -0.049 nan 4.550 nan 0.000 0.331 96 Y C -0.174 175.444 175.900 -0.471 0.000 1.157 96 Y CA -0.535 57.316 58.100 -0.415 0.000 1.372 96 Y CB 0.702 38.833 38.460 -0.548 0.000 1.253 96 Y HN 0.144 8.140 8.280 -0.474 0.000 0.536 97 T N 2.766 117.135 114.554 -0.307 0.000 2.937 97 T HA 0.312 nan 4.350 nan 0.000 0.297 97 T C -1.049 173.441 174.700 -0.350 0.000 0.991 97 T CA -1.076 60.822 62.100 -0.336 0.000 0.990 97 T CB 1.693 70.478 68.868 -0.139 0.000 0.991 97 T HN 0.243 8.557 8.240 -0.212 -0.201 0.440 98 F N 4.706 124.632 119.950 -0.040 0.000 2.378 98 F HA 0.396 nan 4.527 nan 0.000 0.319 98 F C 0.814 176.609 175.800 -0.007 0.000 1.155 98 F CA -1.028 56.934 58.000 -0.062 0.000 1.157 98 F CB 0.785 39.701 39.000 -0.139 0.000 1.252 98 F HN 0.374 8.476 8.300 -0.330 0.000 0.550 99 G N -0.044 108.895 108.800 0.231 0.000 2.590 99 G HA2 -0.115 nan 3.960 nan 0.000 0.276 99 G HA3 -0.115 nan 3.960 nan 0.000 0.276 99 G C -0.804 174.244 174.900 0.247 0.000 1.337 99 G CA -0.435 44.791 45.100 0.211 0.000 1.030 99 G HN 0.592 8.911 8.290 0.232 0.111 0.534 100 G N -1.202 107.728 108.800 0.217 0.000 2.623 100 G HA2 -0.076 nan 3.960 nan 0.000 0.214 100 G HA3 -0.076 nan 3.960 nan 0.000 0.214 100 G C -0.442 174.567 174.900 0.182 0.000 1.138 100 G CA -0.434 44.756 45.100 0.150 0.000 0.794 100 G HN -0.403 8.090 8.290 0.203 -0.082 0.535 101 G N -0.116 108.831 108.800 0.244 0.000 2.999 101 G HA2 -0.305 nan 3.960 nan 0.000 0.686 101 G HA3 -0.305 nan 3.960 nan 0.000 0.686 101 G C -1.228 173.735 174.900 0.106 0.000 1.057 101 G CA -0.349 44.879 45.100 0.212 0.000 0.784 101 G HN -0.462 7.935 8.290 0.252 0.043 0.575 102 T N -2.944 111.669 114.554 0.099 0.000 2.918 102 T HA 0.410 nan 4.350 nan 0.000 0.286 102 T C -1.813 172.940 174.700 0.088 0.000 1.026 102 T CA -2.115 60.049 62.100 0.107 0.000 1.031 102 T CB 3.076 72.037 68.868 0.154 0.000 1.046 102 T HN 0.608 8.788 8.240 0.101 0.121 0.479 103 K N 3.110 123.560 120.400 0.083 0.000 2.449 103 K HA 0.458 nan 4.320 nan 0.000 0.257 103 K C -1.351 175.320 176.600 0.120 0.000 0.989 103 K CA -1.547 54.791 56.287 0.085 0.000 0.916 103 K CB 1.962 34.495 32.500 0.055 0.000 1.136 103 K HN 0.220 8.405 8.250 0.073 0.109 0.439 104 L N 7.726 129.055 121.223 0.177 0.000 2.385 104 L HA 0.150 nan 4.340 nan 0.000 0.285 104 L C -1.884 175.076 176.870 0.150 0.000 1.125 104 L CA -0.613 54.325 54.840 0.164 0.000 0.890 104 L CB 0.409 42.594 42.059 0.209 0.000 1.251 104 L HN 0.351 8.720 8.230 0.232 0.000 0.445 105 E N 6.282 126.567 120.200 0.140 0.000 2.283 105 E HA 0.297 nan 4.350 nan 0.000 0.278 105 E C -1.266 175.433 176.600 0.165 0.000 1.027 105 E CA -1.597 54.905 56.400 0.170 0.000 0.843 105 E CB 1.914 31.735 29.700 0.202 0.000 1.062 105 E HN 0.070 8.418 8.360 0.125 0.086 0.401 106 I N 4.519 125.186 120.570 0.162 0.000 2.428 106 I HA 0.245 nan 4.170 nan 0.000 0.296 106 I C -0.096 176.126 176.117 0.175 0.000 0.985 106 I CA -2.197 59.179 61.300 0.126 0.000 1.260 106 I CB 0.322 38.362 38.000 0.066 0.000 1.389 106 I HN 0.362 8.918 8.210 0.154 -0.253 0.484 107 K N 5.189 125.653 120.400 0.106 0.000 2.098 107 K HA 0.195 nan 4.320 nan 0.000 0.261 107 K C -0.881 175.606 176.600 -0.188 0.000 0.987 107 K CA -0.032 56.272 56.287 0.029 0.000 0.916 107 K CB 1.023 33.576 32.500 0.089 0.000 1.039 107 K HN 0.358 8.511 8.250 0.077 0.142 0.455 108 R N -1.609 118.601 120.500 -0.484 0.000 2.518 108 R HA 0.075 nan 4.340 nan 0.000 0.419 108 R C -1.552 174.551 176.300 -0.328 0.000 0.902 108 R CA -1.504 54.374 56.100 -0.369 0.000 1.146 108 R CB -0.658 29.429 30.300 -0.355 0.000 1.652 108 R HN 0.327 8.082 8.270 -0.858 0.000 0.555 109 A N -1.159 121.478 122.820 -0.306 0.000 2.435 109 A HA -0.244 nan 4.320 nan 0.000 0.686 109 A C -1.329 176.196 177.584 -0.098 0.000 0.138 109 A CA -0.120 51.839 52.037 -0.130 0.000 0.024 109 A CB 0.000 18.957 19.000 -0.071 0.000 3.974 109 A HN -0.444 7.508 8.150 -0.330 0.000 0.548 110 D N -0.118 120.326 120.400 0.074 0.000 2.515 110 D HA -0.121 nan 4.640 nan 0.000 0.232 110 D C -1.137 175.251 176.300 0.146 0.000 1.157 110 D CA 1.843 55.966 54.000 0.204 0.000 0.871 110 D CB 0.446 41.383 40.800 0.228 0.000 1.200 110 D HN 0.056 8.477 8.370 0.086 0.000 0.466 111 A N 1.243 124.189 122.820 0.210 0.000 2.509 111 A HA 0.155 nan 4.320 nan 0.000 0.282 111 A C -1.991 175.628 177.584 0.059 0.000 1.054 111 A CA -0.381 51.729 52.037 0.121 0.000 0.820 111 A CB 1.935 21.004 19.000 0.114 0.000 1.333 111 A HN 0.073 8.425 8.150 0.336 0.000 0.409 112 A N 4.332 127.137 122.820 -0.025 0.000 2.448 112 A HA 0.321 nan 4.320 nan 0.000 0.239 112 A C -1.090 176.444 177.584 -0.082 0.000 1.080 112 A CA -1.259 50.678 52.037 -0.166 0.000 0.779 112 A CB -1.228 17.722 19.000 -0.084 0.000 1.026 112 A HN 0.289 8.447 8.150 0.013 0.000 0.499 113 P HA 0.131 nan 4.420 nan 0.000 0.286 113 P C -1.421 175.878 177.300 -0.001 0.000 1.293 113 P CA -0.349 62.733 63.100 -0.030 0.000 0.770 113 P CB 0.748 32.281 31.700 -0.279 0.000 1.206 114 T N 0.432 115.010 114.554 0.041 0.000 3.298 114 T HA 0.277 nan 4.350 nan 0.000 0.318 114 T C -0.216 174.512 174.700 0.047 0.000 1.165 114 T CA -0.112 62.008 62.100 0.034 0.000 1.557 114 T CB 0.343 69.242 68.868 0.051 0.000 0.898 114 T HN -0.138 8.153 8.240 0.084 0.000 0.585 115 V N 2.371 122.290 119.914 0.009 0.000 3.237 115 V HA 0.267 nan 4.120 nan 0.000 0.305 115 V C -0.777 175.342 176.094 0.042 0.000 1.096 115 V CA -0.040 62.274 62.300 0.023 0.000 1.130 115 V CB 0.261 32.059 31.823 -0.041 0.000 1.048 115 V HN 0.200 8.377 8.190 -0.022 0.000 0.484 116 S N -0.046 115.710 115.700 0.094 0.000 2.392 116 S HA 0.119 nan 4.470 nan 0.000 0.246 116 S C -1.858 172.833 174.600 0.152 0.000 0.999 116 S CA -0.331 57.899 58.200 0.049 0.000 1.059 116 S CB 1.470 64.704 63.200 0.056 0.000 1.194 116 S HN 0.006 8.401 8.310 0.141 0.000 0.421 117 I N 3.743 124.327 120.570 0.023 0.000 2.428 117 I HA 0.370 nan 4.170 nan 0.000 0.289 117 I C -1.666 174.440 176.117 -0.020 0.000 1.019 117 I CA -0.533 60.850 61.300 0.137 0.000 1.351 117 I CB 1.479 39.564 38.000 0.141 0.000 1.412 117 I HN 0.137 8.320 8.210 -0.044 0.000 0.513 118 F N 7.888 127.917 119.950 0.131 0.000 2.507 118 F HA 0.514 nan 4.527 nan 0.000 0.325 118 F C -2.444 173.316 175.800 -0.067 0.000 1.116 118 F CA -3.241 54.765 58.000 0.010 0.000 0.930 118 F CB 2.185 41.239 39.000 0.091 0.000 1.146 118 F HN 0.128 8.794 8.300 0.610 0.000 0.447 119 P HA 0.289 nan 4.420 nan 0.000 0.284 119 P C -2.189 175.078 177.300 -0.055 0.000 1.253 119 P CA -2.231 60.717 63.100 -0.254 0.000 0.800 119 P CB -0.396 30.943 31.700 -0.602 0.000 0.961 120 P HA -0.061 nan 4.420 nan 0.000 0.261 120 P C -0.035 177.228 177.300 -0.062 0.000 1.165 120 P CA 0.068 63.090 63.100 -0.131 0.000 0.759 120 P CB 0.272 31.765 31.700 -0.345 0.000 0.772 121 S N 4.177 119.856 115.700 -0.035 0.000 2.576 121 S HA -0.100 nan 4.470 nan 0.000 0.272 121 S C 1.617 176.214 174.600 -0.006 0.000 1.352 121 S CA 0.627 58.822 58.200 -0.009 0.000 1.021 121 S CB 0.912 64.106 63.200 -0.009 0.000 0.887 121 S HN 0.318 8.604 8.310 -0.041 0.000 0.542 122 S N 3.398 119.106 115.700 0.012 0.000 2.423 122 S HA -0.247 nan 4.470 nan 0.000 0.231 122 S C 1.789 176.396 174.600 0.012 0.000 1.014 122 S CA 3.783 61.996 58.200 0.022 0.000 0.965 122 S CB -0.179 63.037 63.200 0.026 0.000 0.785 122 S HN 0.618 8.936 8.310 0.015 0.000 0.495 123 E N 0.833 121.035 120.200 0.002 0.000 2.076 123 E HA -0.174 nan 4.350 nan 0.000 0.190 123 E C 1.461 178.055 176.600 -0.009 0.000 0.979 123 E CA 2.356 58.755 56.400 -0.002 0.000 0.807 123 E CB -0.374 29.324 29.700 -0.004 0.000 0.761 123 E HN 0.108 8.434 8.360 0.001 0.035 0.454 124 Q N -0.118 119.669 119.800 -0.021 0.000 2.079 124 Q HA -0.230 nan 4.340 nan 0.000 0.200 124 Q C 2.697 178.676 176.000 -0.034 0.000 0.974 124 Q CA 2.682 58.465 55.803 -0.034 0.000 0.840 124 Q CB 0.164 28.868 28.738 -0.056 0.000 0.898 124 Q HN -0.688 7.569 8.270 -0.022 0.000 0.430 125 L N -3.087 118.118 121.223 -0.031 0.000 2.187 125 L HA -0.285 nan 4.340 nan 0.000 0.213 125 L C 2.141 179.019 176.870 0.013 0.000 1.100 125 L CA 2.620 57.452 54.840 -0.012 0.000 0.765 125 L CB -0.440 41.631 42.059 0.021 0.000 0.904 125 L HN -0.492 7.720 8.230 -0.031 0.000 0.437 126 T N -6.832 107.728 114.554 0.011 0.000 3.055 126 T HA -0.072 nan 4.350 nan 0.000 0.265 126 T C 0.858 175.563 174.700 0.008 0.000 1.111 126 T CA 2.347 64.456 62.100 0.015 0.000 1.118 126 T CB -0.426 68.450 68.868 0.014 0.000 0.909 126 T HN -0.175 8.036 8.240 0.006 0.032 0.501 127 S N -0.019 115.681 115.700 -0.000 0.000 2.577 127 S HA 0.086 nan 4.470 nan 0.000 0.219 127 S C 0.022 174.619 174.600 -0.005 0.000 0.962 127 S CA -0.266 57.932 58.200 -0.003 0.000 0.921 127 S CB 0.423 63.617 63.200 -0.009 0.000 0.789 127 S HN -0.452 7.693 8.310 -0.005 0.162 0.497 128 G N 0.870 109.669 108.800 -0.002 0.000 2.777 128 G HA2 -0.290 nan 3.960 nan 0.000 0.686 128 G HA3 -0.290 nan 3.960 nan 0.000 0.686 128 G C -1.335 173.554 174.900 -0.019 0.000 1.177 128 G CA -0.273 44.827 45.100 -0.001 0.000 0.775 128 G HN -0.873 7.337 8.290 0.002 0.081 0.613 129 G N 0.408 109.194 108.800 -0.024 0.000 2.663 129 G HA2 -0.351 nan 3.960 nan 0.000 0.686 129 G HA3 -0.351 nan 3.960 nan 0.000 0.686 129 G C -2.103 172.730 174.900 -0.111 0.000 1.246 129 G CA -0.336 44.731 45.100 -0.056 0.000 0.795 129 G HN -0.101 8.254 8.290 -0.005 -0.068 0.627 130 A N 1.173 123.889 122.820 -0.173 0.000 2.466 130 A HA 0.284 nan 4.320 nan 0.000 0.284 130 A C -1.801 175.610 177.584 -0.288 0.000 1.049 130 A CA -0.057 51.789 52.037 -0.319 0.000 0.760 130 A CB 2.634 21.270 19.000 -0.607 0.000 1.274 130 A HN -0.118 7.947 8.150 -0.141 0.000 0.412 131 S N 3.934 119.495 115.700 -0.233 0.000 2.474 131 S HA 0.329 nan 4.470 nan 0.000 0.320 131 S C -0.775 173.747 174.600 -0.129 0.000 1.067 131 S CA -1.053 57.040 58.200 -0.179 0.000 1.127 131 S CB 0.636 63.763 63.200 -0.121 0.000 0.971 131 S HN 0.165 8.384 8.310 -0.213 -0.036 0.472 132 V N 7.580 127.408 119.914 -0.143 0.000 2.408 132 V HA 0.134 nan 4.120 nan 0.000 0.267 132 V C -0.880 175.354 176.094 0.234 0.000 1.047 132 V CA -0.252 62.098 62.300 0.083 0.000 0.937 132 V CB -0.439 31.483 31.823 0.165 0.000 0.999 132 V HN 0.372 8.414 8.190 -0.247 0.000 0.472 133 V N 5.042 125.185 119.914 0.381 0.000 2.973 133 V HA 0.253 nan 4.120 nan 0.000 0.314 133 V C -0.937 175.522 176.094 0.608 0.000 1.066 133 V CA -2.052 60.480 62.300 0.386 0.000 1.021 133 V CB 2.145 34.124 31.823 0.261 0.000 1.076 133 V HN 0.028 8.433 8.190 0.357 0.000 0.462 134 c N 2.180 121.023 118.600 0.404 0.000 3.220 134 c HA 0.366 nan 4.570 nan 0.000 0.352 134 c C -0.866 173.347 174.090 0.205 0.000 1.031 134 c CA -1.157 55.364 56.329 0.320 0.000 1.338 134 c CB -0.318 42.154 42.510 -0.064 0.000 1.763 134 c HN 0.237 8.549 8.230 0.137 0.000 0.548 135 F N 6.026 126.065 119.950 0.148 0.000 2.472 135 F HA 0.251 nan 4.527 nan 0.000 0.364 135 F C -0.356 175.479 175.800 0.059 0.000 1.090 135 F CA -1.183 56.876 58.000 0.099 0.000 1.188 135 F CB 0.562 39.635 39.000 0.122 0.000 1.105 135 F HN -0.238 8.813 8.300 1.252 0.000 0.536 136 L N 6.681 128.011 121.223 0.178 0.000 2.387 136 L HA 0.115 nan 4.340 nan 0.000 0.259 136 L C -1.145 175.885 176.870 0.267 0.000 1.050 136 L CA -1.070 53.827 54.840 0.094 0.000 0.922 136 L CB -0.068 41.913 42.059 -0.131 0.000 1.280 136 L HN 0.129 8.434 8.230 0.125 0.000 0.449 137 N N 4.013 122.870 118.700 0.263 0.000 2.434 137 N HA 0.097 nan 4.740 nan 0.000 0.266 137 N C -1.380 174.298 175.510 0.280 0.000 1.223 137 N CA -0.930 52.277 53.050 0.261 0.000 0.972 137 N CB 1.035 39.627 38.487 0.175 0.000 1.207 137 N HN -0.500 8.007 8.380 0.211 0.000 0.525 138 N N -1.498 117.285 118.700 0.138 0.000 2.609 138 N HA -0.449 nan 4.740 nan 0.000 0.304 138 N C -1.539 174.079 175.510 0.180 0.000 1.284 138 N CA 1.693 54.781 53.050 0.063 0.000 0.702 138 N CB -0.996 37.522 38.487 0.052 0.000 1.002 138 N HN -0.084 8.344 8.380 0.080 0.000 0.535 139 F N -1.936 118.051 119.950 0.061 0.000 2.703 139 F HA 0.436 nan 4.527 nan 0.000 0.308 139 F C -3.020 172.921 175.800 0.234 0.000 1.126 139 F CA -1.614 56.419 58.000 0.056 0.000 0.959 139 F CB 2.385 41.344 39.000 -0.068 0.000 1.297 139 F HN 0.103 8.187 8.300 -0.359 0.000 0.441 140 Y N 0.927 121.424 120.300 0.328 0.000 2.441 140 Y HA 0.554 nan 4.550 nan 0.000 0.334 140 Y C -2.991 173.226 175.900 0.529 0.000 1.061 140 Y CA -2.528 55.795 58.100 0.372 0.000 1.032 140 Y CB 3.722 42.287 38.460 0.176 0.000 1.266 140 Y HN 0.815 9.257 8.280 0.453 0.110 0.441 141 P HA 0.248 nan 4.420 nan 0.000 0.323 141 P C -0.815 176.669 177.300 0.308 0.000 1.309 141 P CA -0.900 62.062 63.100 -0.231 0.000 0.739 141 P CB 2.076 33.619 31.700 -0.261 0.000 1.454 142 K N -2.608 117.822 120.400 0.050 0.000 2.444 142 K HA -0.105 nan 4.320 nan 0.000 0.193 142 K C -0.778 176.010 176.600 0.314 0.000 1.024 142 K CA 1.584 58.015 56.287 0.241 0.000 1.077 142 K CB -0.455 31.848 32.500 -0.329 0.000 0.833 142 K HN 0.428 8.560 8.250 -0.197 0.000 0.517 143 D N -0.011 120.459 120.400 0.117 0.000 2.470 143 D HA 0.007 nan 4.640 nan 0.000 0.226 143 D C -1.683 174.583 176.300 -0.058 0.000 1.196 143 D CA 0.271 54.279 54.000 0.015 0.000 0.979 143 D CB -1.590 39.167 40.800 -0.072 0.000 1.059 143 D HN -0.449 7.871 8.370 0.066 0.090 0.515 144 I N 0.884 121.492 120.570 0.062 0.000 2.913 144 I HA 0.324 nan 4.170 nan 0.000 0.302 144 I C -2.423 173.715 176.117 0.035 0.000 1.246 144 I CA -1.535 59.759 61.300 -0.010 0.000 1.010 144 I CB 4.209 42.155 38.000 -0.090 0.000 1.259 144 I HN -0.610 7.713 8.210 0.189 0.000 0.434 145 N N 6.595 125.293 118.700 -0.003 0.000 2.442 145 N HA 0.293 nan 4.740 nan 0.000 0.274 145 N C -1.627 173.879 175.510 -0.007 0.000 1.002 145 N CA -0.976 52.090 53.050 0.026 0.000 0.910 145 N CB 2.184 40.691 38.487 0.033 0.000 1.244 145 N HN -0.141 8.223 8.380 -0.027 0.000 0.492 146 V N 4.215 124.138 119.914 0.015 0.000 2.583 146 V HA 0.216 nan 4.120 nan 0.000 0.287 146 V C -0.554 175.579 176.094 0.066 0.000 1.051 146 V CA -0.077 62.222 62.300 -0.002 0.000 1.010 146 V CB 0.099 31.954 31.823 0.053 0.000 0.988 146 V HN 0.607 8.833 8.190 0.059 0.000 0.478 147 K N 7.105 127.505 120.400 0.001 0.000 2.668 147 K HA 0.312 nan 4.320 nan 0.000 0.246 147 K C -1.918 174.710 176.600 0.048 0.000 0.976 147 K CA -0.716 55.615 56.287 0.075 0.000 0.902 147 K CB 2.810 35.332 32.500 0.036 0.000 1.172 147 K HN 0.456 8.639 8.250 -0.113 0.000 0.452 148 W N 1.946 123.264 121.300 0.031 0.000 2.253 148 W HA 0.123 nan 4.660 nan 0.000 0.348 148 W C 0.200 176.740 176.519 0.035 0.000 1.229 148 W CA -0.805 56.571 57.345 0.050 0.000 1.335 148 W CB 1.535 31.038 29.460 0.070 0.000 1.165 148 W HN 0.123 8.605 8.180 0.503 0.000 0.631 149 K N -0.562 120.014 120.400 0.294 0.000 2.740 149 K HA 0.287 nan 4.320 nan 0.000 0.246 149 K C 0.154 176.815 176.600 0.101 0.000 1.021 149 K CA -0.911 55.453 56.287 0.129 0.000 1.021 149 K CB 1.137 33.653 32.500 0.027 0.000 1.233 149 K HN 0.326 8.808 8.250 0.388 0.000 0.497 150 I N 5.804 126.424 120.570 0.083 0.000 2.358 150 I HA -0.590 nan 4.170 nan 0.000 0.257 150 I C -0.099 175.754 176.117 -0.439 0.000 1.123 150 I CA 3.486 64.786 61.300 0.001 0.000 1.393 150 I CB 0.100 38.025 38.000 -0.124 0.000 1.073 150 I HN 0.465 8.704 8.210 0.090 0.024 0.437 151 D N -5.210 114.949 120.400 -0.401 0.000 1.974 151 D HA 0.030 nan 4.640 nan 0.000 0.164 151 D C 0.580 176.722 176.300 -0.264 0.000 1.481 151 D CA 1.308 55.034 54.000 -0.457 0.000 0.943 151 D CB 0.063 40.585 40.800 -0.463 0.000 2.977 151 D HN -0.168 8.252 8.370 -0.243 -0.196 0.214 152 G N -1.378 107.300 108.800 -0.203 0.000 2.572 152 G HA2 -0.064 nan 3.960 nan 0.000 0.214 152 G HA3 -0.064 nan 3.960 nan 0.000 0.214 152 G C -0.500 174.344 174.900 -0.093 0.000 1.246 152 G CA 0.725 45.749 45.100 -0.126 0.000 0.835 152 G HN -0.479 7.814 8.290 -0.238 -0.147 0.551 153 S N 0.295 115.949 115.700 -0.076 0.000 2.441 153 S HA 0.096 nan 4.470 nan 0.000 0.187 153 S C -2.502 172.083 174.600 -0.024 0.000 0.917 153 S CA 0.457 58.633 58.200 -0.041 0.000 1.078 153 S CB -0.121 63.059 63.200 -0.032 0.000 1.379 153 S HN -0.574 7.682 8.310 -0.089 0.000 0.399 154 E N 3.712 123.910 120.200 -0.005 0.000 2.388 154 E HA 0.167 nan 4.350 nan 0.000 0.289 154 E C -1.102 175.536 176.600 0.064 0.000 0.944 154 E CA -1.083 55.325 56.400 0.015 0.000 0.792 154 E CB 1.676 31.367 29.700 -0.015 0.000 1.239 154 E HN -0.461 7.901 8.360 0.003 0.000 0.412 155 R N 2.974 123.519 120.500 0.075 0.000 2.078 155 R HA -0.249 nan 4.340 nan 0.000 0.224 155 R C -0.022 176.333 176.300 0.091 0.000 1.149 155 R CA 1.481 57.650 56.100 0.116 0.000 0.916 155 R CB -0.026 30.332 30.300 0.097 0.000 0.821 155 R HN 0.657 8.959 8.270 0.054 0.000 0.434 156 Q N -5.049 114.782 119.800 0.051 0.000 0.283 156 Q HA -0.169 nan 4.340 nan 0.000 0.252 156 Q C -1.892 174.112 176.000 0.007 0.000 1.091 156 Q CA 0.377 56.196 55.803 0.026 0.000 0.247 156 Q CB -0.245 28.507 28.738 0.024 0.000 5.610 156 Q HN -0.012 8.287 8.270 0.048 0.000 0.290 157 N N -0.718 117.976 118.700 -0.010 0.000 2.402 157 N HA 0.152 nan 4.740 nan 0.000 0.294 157 N C -0.609 174.866 175.510 -0.059 0.000 1.203 157 N CA -0.976 52.059 53.050 -0.024 0.000 0.838 157 N CB 1.787 40.268 38.487 -0.009 0.000 1.306 157 N HN -0.023 8.354 8.380 -0.004 0.000 0.510 158 G N -2.923 105.834 108.800 -0.071 0.000 2.141 158 G HA2 -0.211 nan 3.960 nan 0.000 0.164 158 G HA3 -0.211 nan 3.960 nan 0.000 0.164 158 G C -2.145 172.656 174.900 -0.164 0.000 1.009 158 G CA 0.002 45.042 45.100 -0.100 0.000 0.677 158 G HN 0.493 8.752 8.290 -0.052 0.000 0.508 159 V N -3.766 116.062 119.914 -0.144 0.000 2.472 159 V HA 0.738 nan 4.120 nan 0.000 0.290 159 V C -0.997 175.056 176.094 -0.068 0.000 1.037 159 V CA -3.016 59.178 62.300 -0.177 0.000 0.908 159 V CB 1.117 32.866 31.823 -0.122 0.000 0.985 159 V HN -0.831 7.305 8.190 -0.091 0.000 0.454 160 L N 6.083 127.271 121.223 -0.058 0.000 2.345 160 L HA 0.321 nan 4.340 nan 0.000 0.274 160 L C -1.304 175.602 176.870 0.059 0.000 0.999 160 L CA -0.480 54.361 54.840 0.002 0.000 0.849 160 L CB 1.769 43.812 42.059 -0.027 0.000 1.220 160 L HN 0.105 8.270 8.230 -0.108 0.000 0.422 161 N N 3.624 122.410 118.700 0.143 0.000 2.817 161 N HA 0.147 nan 4.740 nan 0.000 0.234 161 N C -1.569 174.178 175.510 0.395 0.000 1.066 161 N CA -1.053 52.142 53.050 0.243 0.000 0.926 161 N CB 0.128 38.843 38.487 0.379 0.000 1.176 161 N HN 0.275 8.741 8.380 0.143 0.000 0.506 162 S N 2.772 118.615 115.700 0.238 0.000 2.475 162 S HA 0.150 nan 4.470 nan 0.000 0.281 162 S C -1.071 173.749 174.600 0.366 0.000 1.198 162 S CA -1.143 57.239 58.200 0.303 0.000 1.063 162 S CB 0.897 64.177 63.200 0.134 0.000 0.972 162 S HN 0.013 8.388 8.310 0.108 0.000 0.486 163 W N 4.322 125.660 121.300 0.064 0.000 2.119 163 W HA 0.150 nan 4.660 nan 0.000 0.530 163 W C -0.316 176.262 176.519 0.097 0.000 1.988 163 W CA -0.326 57.080 57.345 0.103 0.000 2.234 163 W CB 2.054 31.558 29.460 0.074 0.000 2.045 163 W HN 0.092 8.730 8.180 0.763 0.000 0.754 164 T N -0.588 114.231 114.554 0.442 0.000 2.885 164 T HA 0.107 nan 4.350 nan 0.000 0.322 164 T C -1.401 173.500 174.700 0.334 0.000 1.387 164 T CA -1.258 61.005 62.100 0.272 0.000 1.041 164 T CB 0.861 69.825 68.868 0.159 0.000 1.287 164 T HN -0.238 8.368 8.240 0.611 0.000 0.491 165 D N 1.783 122.308 120.400 0.208 0.000 2.362 165 D HA 0.088 nan 4.640 nan 0.000 0.242 165 D C -0.756 175.560 176.300 0.027 0.000 1.132 165 D CA 0.628 54.747 54.000 0.198 0.000 0.907 165 D CB 1.654 42.523 40.800 0.115 0.000 1.195 165 D HN -0.001 8.457 8.370 0.147 0.000 0.429 166 Q N 0.919 120.669 119.800 -0.084 0.000 2.275 166 Q HA -0.291 nan 4.340 nan 0.000 0.293 166 Q C -0.082 175.798 176.000 -0.200 0.000 1.129 166 Q CA 0.647 56.185 55.803 -0.441 0.000 0.971 166 Q CB 0.337 28.911 28.738 -0.273 0.000 1.098 166 Q HN 0.115 8.490 8.270 0.174 0.000 0.386 167 D N 6.838 127.109 120.400 -0.216 0.000 2.449 167 D HA -0.173 nan 4.640 nan 0.000 0.236 167 D C 0.046 176.298 176.300 -0.079 0.000 1.149 167 D CA 1.227 55.160 54.000 -0.111 0.000 0.878 167 D CB 1.420 42.156 40.800 -0.106 0.000 1.198 167 D HN -0.270 7.908 8.370 -0.321 0.000 0.446 168 S N 3.649 119.323 115.700 -0.044 0.000 2.357 168 S HA -0.174 nan 4.470 nan 0.000 0.221 168 S C 0.842 175.425 174.600 -0.028 0.000 1.031 168 S CA 2.315 60.499 58.200 -0.026 0.000 0.982 168 S CB 0.376 63.569 63.200 -0.012 0.000 0.853 168 S HN 0.181 8.470 8.310 -0.036 0.000 0.458 169 K N -0.557 119.825 120.400 -0.030 0.000 2.244 169 K HA 0.119 nan 4.320 nan 0.000 0.200 169 K C 1.135 177.712 176.600 -0.038 0.000 1.052 169 K CA 0.790 57.060 56.287 -0.029 0.000 0.980 169 K CB 0.240 32.727 32.500 -0.022 0.000 0.838 169 K HN -0.432 8.004 8.250 -0.031 -0.205 0.481 170 D N -1.056 119.316 120.400 -0.045 0.000 2.162 170 D HA -0.046 nan 4.640 nan 0.000 0.203 170 D C -0.475 175.784 176.300 -0.069 0.000 0.967 170 D CA 0.950 54.919 54.000 -0.052 0.000 0.840 170 D CB 0.874 41.644 40.800 -0.051 0.000 0.972 170 D HN -0.322 8.369 8.370 -0.044 -0.347 0.482 171 S N -4.038 111.610 115.700 -0.087 0.000 3.635 171 S HA -0.361 nan 4.470 nan 0.000 0.328 171 S C -1.662 172.868 174.600 -0.117 0.000 1.135 171 S CA 1.110 59.251 58.200 -0.099 0.000 0.942 171 S CB -0.973 62.183 63.200 -0.073 0.000 0.930 171 S HN 0.083 8.239 8.310 -0.083 0.103 0.512 172 T N -5.768 108.662 114.554 -0.207 0.000 2.900 172 T HA 0.519 nan 4.350 nan 0.000 0.295 172 T C -0.873 173.526 174.700 -0.503 0.000 1.044 172 T CA -2.089 59.844 62.100 -0.279 0.000 0.995 172 T CB 3.465 72.256 68.868 -0.129 0.000 1.072 172 T HN -0.972 7.135 8.240 -0.189 0.019 0.473 173 Y N 3.265 123.296 120.300 -0.448 0.000 2.301 173 Y HA 0.043 nan 4.550 nan 0.000 0.328 173 Y C -0.332 174.987 175.900 -0.968 0.000 1.242 173 Y CA -0.749 56.993 58.100 -0.596 0.000 1.323 173 Y CB 1.459 39.598 38.460 -0.534 0.000 1.266 173 Y HN 0.161 8.131 8.280 -0.517 0.000 0.527 174 S N 0.539 116.068 115.700 -0.286 0.000 2.539 174 S HA 0.022 nan 4.470 nan 0.000 0.185 174 S C -1.101 173.578 174.600 0.132 0.000 1.181 174 S CA -0.432 57.759 58.200 -0.016 0.000 1.216 174 S CB 0.982 64.193 63.200 0.019 0.000 1.476 174 S HN 0.318 8.595 8.310 -0.056 0.000 0.395 175 M N 2.892 122.575 119.600 0.139 0.000 2.248 175 M HA 0.048 nan 4.480 nan 0.000 0.345 175 M C -0.919 175.310 176.300 -0.119 0.000 1.243 175 M CA 0.592 55.792 55.300 -0.166 0.000 1.090 175 M CB 1.005 33.039 32.600 -0.943 0.000 1.683 175 M HN -0.609 7.864 8.290 0.305 0.000 0.450 176 S N 6.374 121.987 115.700 -0.144 0.000 2.745 176 S HA 0.312 nan 4.470 nan 0.000 0.292 176 S C -1.287 173.231 174.600 -0.137 0.000 1.133 176 S CA -0.729 57.349 58.200 -0.204 0.000 0.998 176 S CB 2.495 65.468 63.200 -0.377 0.000 1.087 176 S HN 0.647 8.892 8.310 -0.109 0.000 0.551 177 S N -0.173 115.491 115.700 -0.059 0.000 2.479 177 S HA 0.174 nan 4.470 nan 0.000 0.169 177 S C -0.639 174.117 174.600 0.261 0.000 1.181 177 S CA 0.076 58.360 58.200 0.139 0.000 1.169 177 S CB 1.488 64.867 63.200 0.299 0.000 1.384 177 S HN -0.106 8.124 8.310 -0.133 0.000 0.412 178 T N 3.027 117.597 114.554 0.026 0.000 2.698 178 T HA 0.294 nan 4.350 nan 0.000 0.295 178 T C -1.313 173.186 174.700 -0.335 0.000 1.007 178 T CA -0.166 61.893 62.100 -0.069 0.000 0.980 178 T CB 0.863 69.660 68.868 -0.117 0.000 1.036 178 T HN -0.034 8.185 8.240 -0.035 0.000 0.526 179 L N 0.350 121.274 121.223 -0.499 0.000 2.661 179 L HA 0.332 nan 4.340 nan 0.000 0.263 179 L C -2.237 174.387 176.870 -0.409 0.000 0.956 179 L CA 0.129 54.564 54.840 -0.675 0.000 0.918 179 L CB 2.834 44.030 42.059 -1.439 0.000 1.280 179 L HN -0.006 8.019 8.230 -0.343 0.000 0.416 180 T N 8.168 122.558 114.554 -0.273 0.000 2.929 180 T HA 0.786 nan 4.350 nan 0.000 0.284 180 T C -1.210 173.403 174.700 -0.144 0.000 1.014 180 T CA -0.229 61.759 62.100 -0.187 0.000 1.051 180 T CB 0.979 69.768 68.868 -0.132 0.000 1.028 180 T HN 0.204 8.290 8.240 -0.256 0.000 0.485 181 L N -1.878 119.280 121.223 -0.109 0.000 3.042 181 L HA 0.597 nan 4.340 nan 0.000 0.282 181 L C -1.277 175.581 176.870 -0.021 0.000 1.032 181 L CA -1.008 53.805 54.840 -0.045 0.000 1.001 181 L CB 2.031 44.089 42.059 -0.002 0.000 1.587 181 L HN -0.242 7.912 8.230 -0.127 0.000 0.368 182 T N 0.308 114.880 114.554 0.030 0.000 2.926 182 T HA -0.038 nan 4.350 nan 0.000 0.307 182 T C 0.055 174.800 174.700 0.074 0.000 1.059 182 T CA 0.637 62.764 62.100 0.044 0.000 1.122 182 T CB 0.215 69.120 68.868 0.063 0.000 0.972 182 T HN 0.434 8.703 8.240 0.048 0.000 0.545 183 K N 4.027 124.463 120.400 0.060 0.000 1.965 183 K HA -0.325 nan 4.320 nan 0.000 0.214 183 K C 1.729 178.443 176.600 0.189 0.000 1.046 183 K CA 3.765 60.110 56.287 0.097 0.000 0.944 183 K CB -0.098 32.441 32.500 0.065 0.000 0.726 183 K HN 0.412 8.685 8.250 0.038 0.000 0.441 184 D N -3.152 117.319 120.400 0.118 0.000 2.264 184 D HA -0.194 nan 4.640 nan 0.000 0.208 184 D C 1.886 178.228 176.300 0.070 0.000 0.966 184 D CA 2.730 56.785 54.000 0.092 0.000 0.864 184 D CB -1.314 39.513 40.800 0.044 0.000 0.933 184 D HN 0.128 8.547 8.370 0.082 0.000 0.499 185 E N -0.749 119.508 120.200 0.094 0.000 2.085 185 E HA -0.364 nan 4.350 nan 0.000 0.194 185 E C 1.467 178.152 176.600 0.141 0.000 0.994 185 E CA 2.800 59.246 56.400 0.075 0.000 0.801 185 E CB -0.434 29.349 29.700 0.139 0.000 0.743 185 E HN 0.022 8.418 8.360 0.104 0.026 0.453 186 Y N -0.995 119.384 120.300 0.132 0.000 2.181 186 Y HA -0.340 nan 4.550 nan 0.000 0.288 186 Y C 2.381 178.419 175.900 0.231 0.000 1.146 186 Y CA 2.978 61.237 58.100 0.266 0.000 1.164 186 Y CB 0.185 38.719 38.460 0.122 0.000 0.982 186 Y HN -0.642 7.843 8.280 0.344 0.001 0.515 187 E N -0.946 119.279 120.200 0.041 0.000 2.338 187 E HA -0.273 nan 4.350 nan 0.000 0.197 187 E C 1.668 178.190 176.600 -0.130 0.000 1.007 187 E CA 2.283 58.631 56.400 -0.086 0.000 0.849 187 E CB -0.374 29.339 29.700 0.021 0.000 0.774 187 E HN -0.491 7.890 8.360 0.207 0.104 0.506 188 R N -3.811 116.567 120.500 -0.203 0.000 2.240 188 R HA -0.069 nan 4.340 nan 0.000 0.203 188 R C 0.238 176.284 176.300 -0.422 0.000 1.011 188 R CA 1.014 56.916 56.100 -0.330 0.000 1.007 188 R CB 0.694 30.733 30.300 -0.436 0.000 0.911 188 R HN -0.237 7.758 8.270 -0.169 0.174 0.468 189 H N -3.096 115.937 119.070 -0.062 0.000 2.737 189 H HA 0.264 nan 4.556 nan 0.000 0.358 189 H C -2.062 173.109 175.328 -0.261 0.000 1.187 189 H CA -1.376 54.569 56.048 -0.171 0.000 1.221 189 H CB 2.289 31.922 29.762 -0.214 0.000 1.799 189 H HN -0.461 7.515 8.280 -0.211 0.177 0.568 190 N N -1.371 117.197 118.700 -0.221 0.000 3.039 190 N HA -0.006 nan 4.740 nan 0.000 0.231 190 N C 0.012 175.262 175.510 -0.433 0.000 1.053 190 N CA 0.139 53.044 53.050 -0.241 0.000 1.191 190 N CB 2.171 40.574 38.487 -0.141 0.000 1.597 190 N HN -0.504 8.175 8.380 -0.214 -0.427 0.585 191 S N 1.284 116.723 115.700 -0.435 0.000 2.430 191 S HA 0.043 nan 4.470 nan 0.000 0.282 191 S C -0.416 173.773 174.600 -0.686 0.000 1.186 191 S CA -0.172 57.740 58.200 -0.480 0.000 1.060 191 S CB -0.090 62.947 63.200 -0.272 0.000 0.966 191 S HN -0.543 7.710 8.310 -0.326 -0.139 0.501 192 Y N 9.257 129.167 120.300 -0.651 0.000 2.404 192 Y HA 0.061 nan 4.550 nan 0.000 0.344 192 Y C -0.599 175.163 175.900 -0.231 0.000 0.970 192 Y CA -0.401 57.454 58.100 -0.408 0.000 1.180 192 Y CB 0.522 38.745 38.460 -0.394 0.000 1.138 192 Y HN 0.278 7.919 8.280 -1.065 0.000 0.510 193 T N 6.492 121.048 114.554 0.004 0.000 2.767 193 T HA 0.245 nan 4.350 nan 0.000 0.284 193 T C -2.111 172.550 174.700 -0.065 0.000 0.973 193 T CA -0.008 62.075 62.100 -0.028 0.000 0.996 193 T CB 0.417 69.251 68.868 -0.057 0.000 0.927 193 T HN 0.254 8.497 8.240 0.004 0.000 0.456 194 c N 7.535 126.006 118.600 -0.215 0.000 2.494 194 c HA 0.340 nan 4.570 nan 0.000 0.424 194 c C -0.503 173.364 174.090 -0.371 0.000 1.188 194 c CA -2.056 53.937 56.329 -0.559 0.000 1.620 194 c CB -1.319 40.693 42.510 -0.830 0.000 1.706 194 c HN 0.509 8.654 8.230 -0.141 0.000 0.543 195 E N 3.552 123.612 120.200 -0.233 0.000 2.422 195 E HA -0.035 nan 4.350 nan 0.000 0.260 195 E C -2.204 174.296 176.600 -0.167 0.000 1.108 195 E CA 0.760 57.069 56.400 -0.152 0.000 0.943 195 E CB 1.877 31.526 29.700 -0.085 0.000 0.961 195 E HN -0.137 8.111 8.360 -0.187 0.000 0.443 196 A N 1.897 124.644 122.820 -0.121 0.000 2.513 196 A HA 0.437 nan 4.320 nan 0.000 0.296 196 A C -2.783 174.759 177.584 -0.069 0.000 1.052 196 A CA -0.205 51.764 52.037 -0.114 0.000 0.714 196 A CB 3.389 22.293 19.000 -0.159 0.000 1.279 196 A HN -0.154 7.938 8.150 -0.098 0.000 0.397 197 T N 5.355 119.881 114.554 -0.046 0.000 2.864 197 T HA 0.486 nan 4.350 nan 0.000 0.310 197 T C -1.205 173.500 174.700 0.007 0.000 1.040 197 T CA -0.827 61.265 62.100 -0.014 0.000 0.977 197 T CB 0.459 69.319 68.868 -0.013 0.000 0.976 197 T HN 0.227 8.436 8.240 -0.052 0.000 0.459 198 H N 7.824 126.850 119.070 -0.074 0.000 2.760 198 H HA 0.442 nan 4.556 nan 0.000 0.301 198 H C -0.849 174.473 175.328 -0.010 0.000 1.498 198 H CA -0.951 55.062 56.048 -0.059 0.000 1.525 198 H CB 2.402 32.111 29.762 -0.087 0.000 1.771 198 H HN 0.287 8.628 8.280 0.101 0.000 0.827 199 K N 0.675 120.948 120.400 -0.212 0.000 2.029 199 K HA -0.071 nan 4.320 nan 0.000 0.205 199 K C 1.186 177.886 176.600 0.167 0.000 1.042 199 K CA 1.261 57.533 56.287 -0.025 0.000 0.949 199 K CB 0.197 32.634 32.500 -0.104 0.000 0.740 199 K HN 0.466 8.021 8.250 -1.160 0.000 0.442 200 T N -1.999 112.783 114.554 0.379 0.000 2.515 200 T HA -0.341 nan 4.350 nan 0.000 0.246 200 T C 1.000 175.776 174.700 0.128 0.000 1.268 200 T CA 2.134 64.377 62.100 0.237 0.000 1.136 200 T CB -0.531 68.454 68.868 0.195 0.000 0.847 200 T HN -0.376 8.299 8.240 0.724 0.000 0.442 201 S N 2.269 118.035 115.700 0.110 0.000 2.465 201 S HA 0.121 nan 4.470 nan 0.000 0.279 201 S C 0.937 175.567 174.600 0.051 0.000 1.201 201 S CA -0.629 57.606 58.200 0.058 0.000 1.053 201 S CB 0.729 63.949 63.200 0.034 0.000 0.953 201 S HN -0.058 8.336 8.310 0.141 0.000 0.488 202 T N 1.996 116.572 114.554 0.037 0.000 2.881 202 T HA -0.051 nan 4.350 nan 0.000 0.270 202 T C 0.624 175.335 174.700 0.017 0.000 1.068 202 T CA 0.935 63.051 62.100 0.026 0.000 1.131 202 T CB -0.020 68.860 68.868 0.020 0.000 0.871 202 T HN 0.363 8.624 8.240 0.035 0.000 0.479 203 S N 2.971 118.679 115.700 0.014 0.000 2.654 203 S HA 0.392 nan 4.470 nan 0.000 0.283 203 S C -2.065 172.537 174.600 0.003 0.000 1.180 203 S CA -3.189 55.014 58.200 0.005 0.000 1.021 203 S CB 0.736 63.937 63.200 0.001 0.000 1.018 203 S HN -0.623 7.664 8.310 0.017 0.034 0.532 204 P HA 0.225 nan 4.420 nan 0.000 0.277 204 P C -1.478 175.807 177.300 -0.026 0.000 1.240 204 P CA -0.327 62.763 63.100 -0.017 0.000 0.798 204 P CB 0.694 32.380 31.700 -0.023 0.000 0.979 205 I N 3.002 123.548 120.570 -0.039 0.000 2.330 205 I HA 0.117 nan 4.170 nan 0.000 0.289 205 I C -1.078 174.998 176.117 -0.068 0.000 1.001 205 I CA -0.676 60.594 61.300 -0.050 0.000 1.193 205 I CB 0.498 38.462 38.000 -0.060 0.000 1.345 205 I HN 0.459 8.644 8.210 -0.042 0.000 0.461 206 V N 5.232 125.111 119.914 -0.059 0.000 3.166 206 V HA 0.204 nan 4.120 nan 0.000 0.317 206 V C -1.714 174.343 176.094 -0.061 0.000 1.136 206 V CA -1.934 60.324 62.300 -0.070 0.000 1.035 206 V CB 1.792 33.581 31.823 -0.057 0.000 1.110 206 V HN 0.266 8.428 8.190 -0.047 0.000 0.450 207 K N -0.105 120.259 120.400 -0.060 0.000 2.636 207 K HA 0.199 nan 4.320 nan 0.000 0.268 207 K C -1.954 174.645 176.600 -0.002 0.000 0.958 207 K CA -0.622 55.646 56.287 -0.031 0.000 0.875 207 K CB 2.922 35.398 32.500 -0.040 0.000 1.382 207 K HN -0.171 8.033 8.250 -0.076 0.000 0.405 208 S N 0.598 116.338 115.700 0.066 0.000 3.047 208 S HA 0.718 nan 4.470 nan 0.000 0.308 208 S C -1.951 172.850 174.600 0.334 0.000 1.245 208 S CA -0.595 57.700 58.200 0.159 0.000 1.109 208 S CB 2.088 65.293 63.200 0.009 0.000 1.417 208 S HN 0.122 8.468 8.310 0.059 0.000 0.555 209 F N -5.894 114.101 119.950 0.075 0.000 2.829 209 F HA 0.177 nan 4.527 nan 0.000 0.319 209 F C -3.359 172.496 175.800 0.092 0.000 1.153 209 F CA -0.212 57.834 58.000 0.078 0.000 0.912 209 F CB 1.508 40.570 39.000 0.104 0.000 1.292 209 F HN -0.563 7.668 8.300 -0.115 0.000 0.447 210 N N -1.930 116.868 118.700 0.163 0.000 2.483 210 N HA 0.113 nan 4.740 nan 0.000 0.267 210 N C -1.445 174.201 175.510 0.226 0.000 0.998 210 N CA -1.533 51.533 53.050 0.026 0.000 0.918 210 N CB 1.086 39.563 38.487 -0.017 0.000 1.215 210 N HN 0.180 8.732 8.380 0.288 0.000 0.500 211 R N 3.884 124.528 120.500 0.241 0.000 3.501 211 R HA -0.381 nan 4.340 nan 0.000 0.332 211 R C -1.382 175.021 176.300 0.172 0.000 0.776 211 R CA 1.353 57.645 56.100 0.320 0.000 1.007 211 R CB -1.489 28.896 30.300 0.141 0.000 0.929 211 R HN 0.191 8.369 8.270 0.040 0.116 0.372 212 N N 5.133 123.945 118.700 0.187 0.000 2.629 212 N HA 0.116 nan 4.740 nan 0.000 0.279 212 N C -1.424 174.146 175.510 0.100 0.000 1.344 212 N CA -1.233 51.883 53.050 0.110 0.000 0.789 212 N CB 2.535 41.076 38.487 0.091 0.000 1.508 212 N HN -0.355 8.178 8.380 0.255 0.000 0.516 213 E N 1.240 121.481 120.200 0.069 0.000 1.800 213 E HA -0.112 nan 4.350 nan 0.000 0.262 213 E C -0.052 176.579 176.600 0.052 0.000 1.219 213 E CA 0.032 56.467 56.400 0.059 0.000 1.051 213 E CB -2.098 27.628 29.700 0.043 0.000 1.074 213 E HN 0.192 8.587 8.360 0.058 0.000 0.433 214 C N 0.000 119.336 119.300 0.060 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.041 59.018 0.038 0.000 1.963 214 C CB 0.000 27.753 27.740 0.022 0.000 2.134 214 C HN 0.000 8.261 8.230 0.076 0.015 0.568