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 3oay_1_L DATA FIRST_RESID 1 DATA SEQUENCE AVVMTQSPST LSASVGDTIT ITcRASQSIE TWLAWYQQKP GKAPKLLIYK DATA SEQUENCE ASTLKTGVPS RFSGSGSGTE FTLTISGLQF DDFATYHcQH YAGYSATFGQ DATA SEQUENCE GTRVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 V N 1.992 121.914 119.914 0.014 0.000 2.529 2 V HA 0.337 4.455 4.120 -0.002 0.000 0.292 2 V C 0.053 176.155 176.094 0.014 0.000 1.028 2 V CA 0.306 62.598 62.300 -0.014 0.000 1.074 2 V CB 1.115 32.895 31.823 -0.073 0.000 0.958 2 V HN 0.255 nan 8.190 nan 0.000 0.481 3 V N 6.633 126.554 119.914 0.011 0.000 2.495 3 V HA 0.485 4.604 4.120 -0.002 0.000 0.298 3 V C 0.020 176.133 176.094 0.031 0.000 1.031 3 V CA -0.753 61.565 62.300 0.030 0.000 0.871 3 V CB 1.808 33.651 31.823 0.034 0.000 0.988 3 V HN 0.715 nan 8.190 nan 0.000 0.432 4 M N 3.471 123.098 119.600 0.046 0.000 2.180 4 M HA 0.437 4.916 4.480 -0.002 0.000 0.350 4 M C -0.132 176.216 176.300 0.080 0.000 1.125 4 M CA -0.179 55.153 55.300 0.053 0.000 1.031 4 M CB 1.173 33.794 32.600 0.036 0.000 1.623 4 M HN 0.572 nan 8.290 nan 0.000 0.451 5 T N 3.169 117.777 114.554 0.090 0.000 2.772 5 T HA 0.437 4.786 4.350 -0.002 0.000 0.288 5 T C -0.181 174.598 174.700 0.133 0.000 0.994 5 T CA -0.570 61.591 62.100 0.102 0.000 0.951 5 T CB 1.520 70.440 68.868 0.086 0.000 0.933 5 T HN 0.571 nan 8.240 nan 0.000 0.447 6 Q N 2.411 122.302 119.800 0.151 0.000 2.274 6 Q HA 0.661 5.000 4.340 -0.002 0.000 0.260 6 Q C -0.774 175.329 176.000 0.173 0.000 0.974 6 Q CA -0.598 55.323 55.803 0.198 0.000 0.876 6 Q CB 0.993 29.870 28.738 0.232 0.000 1.297 6 Q HN 0.823 nan 8.270 nan 0.000 0.446 7 S N 2.857 118.665 115.700 0.181 0.000 2.550 7 S HA 0.696 5.165 4.470 -0.002 0.000 0.270 7 S C -2.929 171.750 174.600 0.131 0.000 1.145 7 S CA -1.249 57.034 58.200 0.138 0.000 0.852 7 S CB 1.971 65.235 63.200 0.107 0.000 1.119 7 S HN 0.519 nan 8.310 nan 0.000 0.465 8 P HA 0.315 nan 4.420 nan 0.000 0.279 8 P C 0.854 178.220 177.300 0.109 0.000 1.276 8 P CA -0.514 62.642 63.100 0.094 0.000 0.801 8 P CB 0.849 32.595 31.700 0.077 0.000 1.127 9 S N -1.314 114.442 115.700 0.095 0.000 2.414 9 S HA 0.027 4.495 4.470 -0.002 0.000 0.227 9 S C 0.676 175.335 174.600 0.097 0.000 1.022 9 S CA 0.770 59.029 58.200 0.099 0.000 0.958 9 S CB -0.833 62.415 63.200 0.080 0.000 0.797 9 S HN 0.538 nan 8.310 nan 0.000 0.493 10 T N 1.756 116.363 114.554 0.088 0.000 2.848 10 T HA 0.600 4.949 4.350 -0.002 0.000 0.285 10 T C -1.298 173.467 174.700 0.109 0.000 0.995 10 T CA -0.522 61.638 62.100 0.099 0.000 0.970 10 T CB 1.938 70.849 68.868 0.071 0.000 0.976 10 T HN 0.276 nan 8.240 nan 0.000 0.441 11 L N 2.861 124.165 121.223 0.136 0.000 2.319 11 L HA 0.585 4.924 4.340 -0.002 0.000 0.281 11 L C -0.509 176.470 176.870 0.181 0.000 1.005 11 L CA -0.370 54.547 54.840 0.129 0.000 0.828 11 L CB 1.166 43.284 42.059 0.099 0.000 1.227 11 L HN 0.597 nan 8.230 nan 0.000 0.415 12 S N 3.977 119.785 115.700 0.181 0.000 2.442 12 S HA 0.881 5.350 4.470 -0.002 0.000 0.297 12 S C -0.185 174.530 174.600 0.192 0.000 1.131 12 S CA -0.462 57.877 58.200 0.232 0.000 1.092 12 S CB 1.641 65.000 63.200 0.264 0.000 0.998 12 S HN 0.767 nan 8.310 nan 0.000 0.478 13 A N 2.482 125.447 122.820 0.242 0.000 2.567 13 A HA 0.871 5.190 4.320 -0.002 0.000 0.289 13 A C -0.605 177.106 177.584 0.211 0.000 1.177 13 A CA -0.780 51.371 52.037 0.190 0.000 0.694 13 A CB 1.115 20.201 19.000 0.145 0.000 1.292 13 A HN 0.585 nan 8.150 nan 0.000 0.425 14 S N -0.476 115.305 115.700 0.134 0.000 2.608 14 S HA 0.527 4.996 4.470 -0.002 0.000 0.291 14 S C -0.042 174.634 174.600 0.127 0.000 1.146 14 S CA -0.516 57.741 58.200 0.095 0.000 1.043 14 S CB 1.519 64.730 63.200 0.019 0.000 1.037 14 S HN 0.766 nan 8.310 nan 0.000 0.520 15 V N 2.427 122.377 119.914 0.060 0.000 2.644 15 V HA 0.272 4.391 4.120 -0.002 0.000 0.305 15 V C 1.514 177.548 176.094 -0.099 0.000 1.053 15 V CA 1.852 64.101 62.300 -0.085 0.000 1.186 15 V CB -0.093 31.487 31.823 -0.405 0.000 0.895 15 V HN 1.304 nan 8.190 nan 0.000 0.490 16 G N 3.591 112.317 108.800 -0.123 0.000 2.213 16 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.236 16 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.236 16 G C -0.066 174.771 174.900 -0.105 0.000 0.991 16 G CA 0.035 45.068 45.100 -0.111 0.000 0.629 16 G HN 0.684 nan 8.290 nan 0.000 0.517 17 D N 1.081 121.424 120.400 -0.095 0.000 2.357 17 D HA 0.511 5.149 4.640 -0.002 0.000 0.242 17 D C 0.487 176.705 176.300 -0.136 0.000 1.153 17 D CA 0.655 54.601 54.000 -0.091 0.000 0.918 17 D CB 0.808 41.574 40.800 -0.057 0.000 1.181 17 D HN 0.064 nan 8.370 nan 0.000 0.435 18 T N 1.308 115.790 114.554 -0.121 0.000 2.749 18 T HA 0.553 4.902 4.350 -0.002 0.000 0.287 18 T C 0.279 174.897 174.700 -0.136 0.000 0.970 18 T CA -0.554 61.457 62.100 -0.147 0.000 0.980 18 T CB 0.086 68.880 68.868 -0.123 0.000 0.924 18 T HN 0.268 nan 8.240 nan 0.000 0.456 19 I N 0.653 121.117 120.570 -0.176 0.000 2.785 19 I HA 0.874 5.043 4.170 -0.002 0.000 0.302 19 I C -0.260 175.749 176.117 -0.180 0.000 1.069 19 I CA -1.009 60.199 61.300 -0.153 0.000 1.045 19 I CB 2.649 40.556 38.000 -0.156 0.000 1.236 19 I HN 0.551 nan 8.210 nan 0.000 0.429 20 T N 2.189 116.661 114.554 -0.136 0.000 2.876 20 T HA 0.742 5.091 4.350 -0.002 0.000 0.289 20 T C -0.636 173.995 174.700 -0.115 0.000 1.014 20 T CA -0.595 61.417 62.100 -0.147 0.000 0.986 20 T CB 1.834 70.643 68.868 -0.098 0.000 1.021 20 T HN 0.569 nan 8.240 nan 0.000 0.458 21 I N 2.833 123.306 120.570 -0.162 0.000 2.465 21 I HA 0.463 4.632 4.170 -0.002 0.000 0.291 21 I C 0.448 176.600 176.117 0.060 0.000 1.014 21 I CA -0.803 60.462 61.300 -0.059 0.000 1.093 21 I CB 2.389 40.311 38.000 -0.130 0.000 1.267 21 I HN 0.951 nan 8.210 nan 0.000 0.431 22 T N 1.806 116.475 114.554 0.192 0.000 2.925 22 T HA 0.555 4.904 4.350 -0.002 0.000 0.285 22 T C -0.730 174.214 174.700 0.408 0.000 1.021 22 T CA -0.746 61.525 62.100 0.285 0.000 1.042 22 T CB 1.807 70.776 68.868 0.168 0.000 1.037 22 T HN 0.650 nan 8.240 nan 0.000 0.481 23 c N 3.355 122.222 118.600 0.444 0.000 2.446 23 c HA 0.663 5.232 4.570 -0.002 0.000 0.329 23 c C -0.515 173.753 174.090 0.297 0.000 1.166 23 c CA -0.648 55.878 56.329 0.328 0.000 1.341 23 c CB 0.253 42.880 42.510 0.194 0.000 1.970 23 c HN 0.993 nan 8.230 nan 0.000 0.452 24 R N 4.045 124.665 120.500 0.200 0.000 2.514 24 R HA 0.729 5.068 4.340 -0.002 0.000 0.301 24 R C -0.280 176.104 176.300 0.140 0.000 0.962 24 R CA -0.288 55.912 56.100 0.167 0.000 0.882 24 R CB 1.853 32.213 30.300 0.101 0.000 1.143 24 R HN 0.809 nan 8.270 nan 0.000 0.452 25 A N 1.098 124.007 122.820 0.149 0.000 2.306 25 A HA 0.258 4.577 4.320 -0.002 0.000 0.314 25 A C 1.077 178.683 177.584 0.038 0.000 1.164 25 A CA -0.610 51.473 52.037 0.076 0.000 0.822 25 A CB 0.926 19.968 19.000 0.071 0.000 1.130 25 A HN 0.856 nan 8.150 nan 0.000 0.496 26 S N 0.780 116.488 115.700 0.013 0.000 2.507 26 S HA -0.002 4.467 4.470 -0.002 0.000 0.235 26 S C 0.546 175.145 174.600 -0.002 0.000 0.988 26 S CA 1.034 59.240 58.200 0.009 0.000 0.944 26 S CB -0.557 62.648 63.200 0.008 0.000 0.762 26 S HN 0.976 nan 8.310 nan 0.000 0.526 27 Q N -0.329 119.461 119.800 -0.016 0.000 2.522 27 Q HA 0.522 4.861 4.340 -0.002 0.000 0.285 27 Q C -1.001 174.987 176.000 -0.021 0.000 0.982 27 Q CA -0.843 54.949 55.803 -0.017 0.000 0.805 27 Q CB 0.958 29.682 28.738 -0.022 0.000 1.457 27 Q HN 0.004 nan 8.270 nan 0.000 0.394 28 S N 0.877 116.575 115.700 -0.005 0.000 2.558 28 S HA 0.114 4.582 4.470 -0.002 0.000 0.293 28 S C 0.635 175.238 174.600 0.005 0.000 1.292 28 S CA 0.131 58.340 58.200 0.014 0.000 1.063 28 S CB -0.220 62.988 63.200 0.014 0.000 0.831 28 S HN 0.609 nan 8.310 nan 0.000 0.499 29 I N 0.640 121.238 120.570 0.047 0.000 3.817 29 I HA 0.427 4.596 4.170 -0.002 0.000 0.325 29 I C 0.432 176.633 176.117 0.140 0.000 1.550 29 I CA -0.626 60.690 61.300 0.027 0.000 1.100 29 I CB -0.418 37.439 38.000 -0.237 0.000 1.216 29 I HN 0.723 nan 8.210 nan 0.000 0.481 30 E N 1.889 122.148 120.200 0.099 0.000 3.213 30 E HA -0.331 4.018 4.350 -0.002 0.000 0.374 30 E C 0.656 177.265 176.600 0.014 0.000 1.500 30 E CA 2.244 58.633 56.400 -0.018 0.000 1.497 30 E CB -1.371 28.226 29.700 -0.172 0.000 1.692 30 E HN 0.628 nan 8.360 nan 0.000 0.494 31 T N -2.899 111.473 114.554 -0.303 0.000 3.252 31 T HA 0.313 4.661 4.350 -0.002 0.000 0.286 31 T C -0.145 174.338 174.700 -0.362 0.000 1.013 31 T CA -0.357 61.629 62.100 -0.190 0.000 0.914 31 T CB -0.634 68.120 68.868 -0.191 0.000 1.131 31 T HN 0.369 nan 8.240 nan 0.000 0.529 32 W N 2.179 123.360 121.300 -0.198 0.000 1.319 32 W HA 0.583 5.242 4.660 -0.002 0.000 0.506 32 W C -0.180 175.923 176.519 -0.693 0.000 0.626 32 W CA -1.166 55.853 57.345 -0.542 0.000 2.268 32 W CB -0.270 28.893 29.460 -0.494 0.000 1.536 32 W HN 0.233 nan 8.180 nan 0.000 0.199 33 L N 1.890 122.927 121.223 -0.310 0.000 2.431 33 L HA 0.850 5.188 4.340 -0.002 0.000 0.266 33 L C -0.554 176.307 176.870 -0.014 0.000 0.978 33 L CA -0.681 53.951 54.840 -0.346 0.000 0.822 33 L CB 1.457 42.933 42.059 -0.971 0.000 1.310 33 L HN 0.026 nan 8.230 nan 0.000 0.409 34 A N 3.325 126.148 122.820 0.006 0.000 2.380 34 A HA 0.834 5.153 4.320 -0.002 0.000 0.315 34 A C -2.100 175.303 177.584 -0.302 0.000 1.101 34 A CA -0.456 51.558 52.037 -0.039 0.000 0.771 34 A CB 0.902 19.879 19.000 -0.038 0.000 1.287 34 A HN 0.718 nan 8.150 nan 0.000 0.436 35 W N 0.193 121.430 121.300 -0.105 0.000 2.632 35 W HA 0.657 5.315 4.660 -0.002 0.000 0.328 35 W C -1.177 175.227 176.519 -0.191 0.000 1.044 35 W CA -0.024 57.328 57.345 0.010 0.000 1.225 35 W CB 1.505 31.014 29.460 0.083 0.000 1.396 35 W HN 0.609 nan 8.180 nan 0.000 0.499 36 Y N 1.243 121.832 120.300 0.482 0.000 2.485 36 Y HA 0.360 4.909 4.550 -0.002 0.000 0.345 36 Y C 0.123 176.187 175.900 0.274 0.000 0.998 36 Y CA -1.295 57.002 58.100 0.328 0.000 1.059 36 Y CB 2.012 40.663 38.460 0.319 0.000 1.234 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.505 122.440 119.800 0.224 0.000 2.235 37 Q HA 0.440 4.779 4.340 -0.002 0.000 0.256 37 Q C -1.464 174.516 176.000 -0.032 0.000 0.951 37 Q CA -0.822 54.908 55.803 -0.122 0.000 0.890 37 Q CB 1.899 30.539 28.738 -0.164 0.000 1.279 37 Q HN 0.808 nan 8.270 nan 0.000 0.444 38 Q N 2.682 122.390 119.800 -0.154 0.000 2.271 38 Q HA 0.331 4.670 4.340 -0.002 0.000 0.268 38 Q C -1.488 174.477 176.000 -0.058 0.000 1.021 38 Q CA -0.814 54.978 55.803 -0.019 0.000 0.802 38 Q CB 1.485 30.312 28.738 0.148 0.000 1.282 38 Q HN 0.444 nan 8.270 nan 0.000 0.431 39 K N 3.051 123.444 120.400 -0.012 0.000 2.095 39 K HA 0.504 4.823 4.320 -0.002 0.000 0.252 39 K C -2.547 174.070 176.600 0.028 0.000 0.977 39 K CA -2.092 54.201 56.287 0.012 0.000 0.900 39 K CB 0.766 33.284 32.500 0.029 0.000 1.060 39 K HN 0.477 nan 8.250 nan 0.000 0.449 40 P HA -0.000 nan 4.420 nan 0.000 0.263 40 P C 0.559 177.879 177.300 0.032 0.000 1.195 40 P CA 0.879 64.004 63.100 0.042 0.000 0.762 40 P CB 0.215 31.948 31.700 0.055 0.000 0.799 41 G N 1.428 110.242 108.800 0.025 0.000 2.162 41 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.260 41 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.260 41 G C 0.185 175.091 174.900 0.011 0.000 0.976 41 G CA 0.013 45.123 45.100 0.016 0.000 0.655 41 G HN 0.490 nan 8.290 nan 0.000 0.533 42 K N -0.042 120.366 120.400 0.013 0.000 2.306 42 K HA 0.824 5.142 4.320 -0.002 0.000 0.236 42 K C 0.483 177.085 176.600 0.004 0.000 1.013 42 K CA -0.136 56.158 56.287 0.010 0.000 0.857 42 K CB 1.560 34.070 32.500 0.018 0.000 1.214 42 K HN 0.662 nan 8.250 nan 0.000 0.449 43 A N 2.240 125.061 122.820 0.002 0.000 2.462 43 A HA 0.367 4.686 4.320 -0.002 0.000 0.243 43 A C -2.134 175.458 177.584 0.013 0.000 1.076 43 A CA -0.829 51.204 52.037 -0.006 0.000 0.773 43 A CB -0.656 18.342 19.000 -0.004 0.000 1.010 43 A HN 0.303 nan 8.150 nan 0.000 0.493 44 P HA 0.178 nan 4.420 nan 0.000 0.268 44 P C -0.554 176.822 177.300 0.126 0.000 1.208 44 P CA 0.007 63.147 63.100 0.067 0.000 0.777 44 P CB 0.431 32.108 31.700 -0.039 0.000 0.875 45 K N 2.409 122.928 120.400 0.198 0.000 2.426 45 K HA 0.375 4.694 4.320 -0.002 0.000 0.254 45 K C -1.059 175.689 176.600 0.247 0.000 0.936 45 K CA -1.001 55.391 56.287 0.176 0.000 0.801 45 K CB 0.902 33.445 32.500 0.072 0.000 1.139 45 K HN 0.257 nan 8.250 nan 0.000 0.424 46 L N 5.944 127.291 121.223 0.207 0.000 2.410 46 L HA 0.127 4.465 4.340 -0.002 0.000 0.273 46 L C 0.027 176.862 176.870 -0.059 0.000 1.144 46 L CA 0.556 55.367 54.840 -0.048 0.000 0.863 46 L CB 0.406 42.447 42.059 -0.031 0.000 1.140 46 L HN 0.872 nan 8.230 nan 0.000 0.463 47 L N 5.050 126.213 121.223 -0.099 0.000 2.435 47 L HA 0.354 4.693 4.340 -0.002 0.000 0.195 47 L C 0.192 177.069 176.870 0.010 0.000 1.072 47 L CA 0.188 54.983 54.840 -0.073 0.000 0.833 47 L CB 0.148 42.143 42.059 -0.107 0.000 1.081 47 L HN 0.473 nan 8.230 nan 0.000 0.485 48 I N -0.820 119.792 120.570 0.070 0.000 2.686 48 I HA 0.290 4.459 4.170 -0.002 0.000 0.295 48 I C -1.288 174.926 176.117 0.162 0.000 1.114 48 I CA -0.826 60.536 61.300 0.104 0.000 1.038 48 I CB 2.404 40.524 38.000 0.200 0.000 1.238 48 I HN -0.015 nan 8.210 nan 0.000 0.420 49 Y N 2.583 122.919 120.300 0.060 0.000 2.669 49 Y HA 0.575 5.124 4.550 -0.002 0.000 0.335 49 Y C 0.153 176.145 175.900 0.154 0.000 1.116 49 Y CA -1.653 56.504 58.100 0.095 0.000 1.081 49 Y CB 0.697 39.167 38.460 0.016 0.000 1.297 49 Y HN 0.369 nan 8.280 nan 0.000 0.484 50 K N 0.540 121.194 120.400 0.423 0.000 3.012 50 K HA -0.317 4.002 4.320 -0.002 0.000 0.259 50 K C 0.933 177.551 176.600 0.029 0.000 0.989 50 K CA 1.053 57.436 56.287 0.159 0.000 0.728 50 K CB -1.628 30.927 32.500 0.093 0.000 1.260 50 K HN 1.700 nan 8.250 nan 0.000 0.480 51 A N -1.851 121.015 122.820 0.075 0.000 2.617 51 A HA -0.398 3.921 4.320 -0.002 0.000 0.236 51 A C 1.370 179.068 177.584 0.189 0.000 0.514 51 A CA 3.236 55.371 52.037 0.163 0.000 1.126 51 A CB -1.915 17.247 19.000 0.270 0.000 1.393 51 A HN 1.236 nan 8.150 nan 0.000 0.693 52 S N -2.630 113.104 115.700 0.058 0.000 2.787 52 S HA 0.424 4.892 4.470 -0.002 0.000 0.255 52 S C 0.289 174.841 174.600 -0.081 0.000 1.051 52 S CA 0.926 59.139 58.200 0.021 0.000 1.124 52 S CB 0.169 63.380 63.200 0.018 0.000 1.104 52 S HN 0.880 nan 8.310 nan 0.000 0.623 53 T N 3.742 118.160 114.554 -0.227 0.000 2.743 53 T HA 0.541 4.890 4.350 -0.002 0.000 0.293 53 T C -0.534 173.926 174.700 -0.400 0.000 0.945 53 T CA -0.247 61.618 62.100 -0.392 0.000 1.030 53 T CB 0.761 69.218 68.868 -0.685 0.000 0.912 53 T HN 0.132 nan 8.240 nan 0.000 0.483 54 L N 4.047 125.156 121.223 -0.189 0.000 2.349 54 L HA 0.284 4.623 4.340 -0.002 0.000 0.275 54 L C 0.948 177.810 176.870 -0.013 0.000 1.115 54 L CA 0.117 54.911 54.840 -0.076 0.000 0.820 54 L CB 0.416 42.469 42.059 -0.009 0.000 1.135 54 L HN 0.421 nan 8.230 nan 0.000 0.445 55 K N 1.690 122.147 120.400 0.095 0.000 2.436 55 K HA 0.075 4.394 4.320 -0.002 0.000 0.275 55 K C -0.071 176.584 176.600 0.091 0.000 0.999 55 K CA -0.132 56.262 56.287 0.179 0.000 0.980 55 K CB 0.370 32.957 32.500 0.146 0.000 0.919 55 K HN 0.591 nan 8.250 nan 0.000 0.484 56 T N 1.388 115.998 114.554 0.093 0.000 2.923 56 T HA 0.029 4.378 4.350 -0.002 0.000 0.304 56 T C 1.267 175.994 174.700 0.045 0.000 1.044 56 T CA 1.429 63.565 62.100 0.060 0.000 1.141 56 T CB 0.259 69.159 68.868 0.055 0.000 1.023 56 T HN 0.861 nan 8.240 nan 0.000 0.533 57 G N 2.149 110.973 108.800 0.040 0.000 2.241 57 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 57 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 57 G C 0.284 175.205 174.900 0.036 0.000 0.998 57 G CA -0.065 45.057 45.100 0.036 0.000 0.621 57 G HN 0.825 nan 8.290 nan 0.000 0.519 58 V N 3.225 123.156 119.914 0.029 0.000 2.585 58 V HA 0.362 4.481 4.120 -0.002 0.000 0.296 58 V C -1.023 175.129 176.094 0.095 0.000 1.035 58 V CA -0.761 61.550 62.300 0.018 0.000 1.084 58 V CB 0.819 32.620 31.823 -0.036 0.000 0.953 58 V HN 0.229 nan 8.190 nan 0.000 0.483 59 P HA 0.082 nan 4.420 nan 0.000 0.269 59 P C 0.763 178.195 177.300 0.222 0.000 1.209 59 P CA -0.044 63.183 63.100 0.211 0.000 0.776 59 P CB 0.514 32.382 31.700 0.280 0.000 0.876 60 S N 2.257 118.019 115.700 0.102 0.000 2.561 60 S HA -0.111 4.358 4.470 -0.002 0.000 0.225 60 S C 1.461 176.062 174.600 0.002 0.000 0.977 60 S CA 0.093 58.327 58.200 0.057 0.000 0.926 60 S CB -0.634 62.580 63.200 0.022 0.000 0.769 60 S HN 0.539 nan 8.310 nan 0.000 0.533 61 R N -0.024 120.443 120.500 -0.055 0.000 2.237 61 R HA 0.107 4.446 4.340 -0.002 0.000 0.219 61 R C -0.430 175.648 176.300 -0.370 0.000 1.080 61 R CA 0.351 56.311 56.100 -0.233 0.000 0.995 61 R CB -0.609 29.491 30.300 -0.333 0.000 0.875 61 R HN 0.418 nan 8.270 nan 0.000 0.462 62 F N 2.302 122.196 119.950 -0.094 0.000 2.420 62 F HA 0.244 4.770 4.527 -0.002 0.000 0.352 62 F C 0.504 176.234 175.800 -0.117 0.000 1.108 62 F CA -0.198 57.727 58.000 -0.125 0.000 1.162 62 F CB 1.439 40.388 39.000 -0.086 0.000 1.118 62 F HN 0.099 nan 8.300 nan 0.000 0.510 63 S N 1.642 117.334 115.700 -0.014 0.000 2.588 63 S HA 0.935 5.404 4.470 -0.002 0.000 0.275 63 S C -0.681 173.876 174.600 -0.072 0.000 1.130 63 S CA -0.823 57.360 58.200 -0.028 0.000 0.855 63 S CB 1.823 64.995 63.200 -0.046 0.000 1.116 63 S HN 0.893 nan 8.310 nan 0.000 0.472 64 G N 0.343 109.136 108.800 -0.012 0.000 2.563 64 G HA2 0.749 4.707 3.960 -0.002 0.000 0.302 64 G HA3 0.749 4.707 3.960 -0.002 0.000 0.302 64 G C -0.823 174.136 174.900 0.098 0.000 1.301 64 G CA -0.572 44.556 45.100 0.047 0.000 0.965 64 G HN 1.521 nan 8.290 nan 0.000 0.480 65 S N -1.042 114.753 115.700 0.157 0.000 2.638 65 S HA 0.965 5.434 4.470 -0.002 0.000 0.274 65 S C -0.145 174.561 174.600 0.176 0.000 1.157 65 S CA -0.276 57.997 58.200 0.122 0.000 0.826 65 S CB 1.781 65.001 63.200 0.034 0.000 1.139 65 S HN 2.586 nan 8.310 nan 0.000 0.474 66 G N -0.020 108.808 108.800 0.046 0.000 2.428 66 G HA2 0.468 4.427 3.960 -0.002 0.000 0.681 66 G HA3 0.468 4.427 3.960 -0.002 0.000 0.681 66 G C -0.736 174.038 174.900 -0.211 0.000 1.340 66 G CA -0.185 44.797 45.100 -0.195 0.000 0.915 66 G HN 2.209 nan 8.290 nan 0.000 0.645 67 S N -0.518 114.885 115.700 -0.495 0.000 2.567 67 S HA 1.000 5.469 4.470 -0.002 0.000 0.270 67 S C 0.909 175.305 174.600 -0.341 0.000 1.152 67 S CA 0.675 58.736 58.200 -0.231 0.000 0.835 67 S CB 1.420 64.574 63.200 -0.077 0.000 1.115 67 S HN 3.063 nan 8.310 nan 0.000 0.459 68 G N 1.554 110.314 108.800 -0.067 0.000 3.031 68 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.289 68 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.289 68 G C 0.849 175.744 174.900 -0.009 0.000 1.393 68 G CA 1.297 46.368 45.100 -0.049 0.000 1.010 68 G HN 2.249 nan 8.290 nan 0.000 0.579 69 T N -1.707 112.759 114.554 -0.148 0.000 2.975 69 T HA 0.551 4.900 4.350 -0.002 0.000 0.261 69 T C 0.429 175.067 174.700 -0.104 0.000 0.984 69 T CA 1.248 63.329 62.100 -0.032 0.000 0.911 69 T CB 1.121 69.977 68.868 -0.019 0.000 1.127 69 T HN 0.697 nan 8.240 nan 0.000 0.514 70 E N 0.099 120.031 120.200 -0.447 0.000 2.224 70 E HA 0.605 4.954 4.350 -0.002 0.000 0.265 70 E C -1.804 174.414 176.600 -0.637 0.000 0.878 70 E CA -0.906 55.301 56.400 -0.321 0.000 0.759 70 E CB 1.301 30.901 29.700 -0.168 0.000 1.164 70 E HN 0.278 nan 8.360 nan 0.000 0.414 71 F N 1.089 121.116 119.950 0.129 0.000 2.588 71 F HA 0.524 5.050 4.527 -0.002 0.000 0.314 71 F C -0.054 175.945 175.800 0.331 0.000 1.069 71 F CA -0.621 57.513 58.000 0.223 0.000 0.931 71 F CB 2.483 41.622 39.000 0.231 0.000 1.260 71 F HN 0.277 nan 8.300 nan 0.000 0.465 72 T N 0.499 115.339 114.554 0.477 0.000 2.952 72 T HA 0.631 4.980 4.350 -0.002 0.000 0.305 72 T C -1.646 173.029 174.700 -0.042 0.000 1.064 72 T CA -0.718 61.515 62.100 0.222 0.000 1.008 72 T CB 1.636 70.540 68.868 0.060 0.000 1.078 72 T HN 0.553 nan 8.240 nan 0.000 0.459 73 L N 2.601 123.477 121.223 -0.579 0.000 2.282 73 L HA 0.729 5.068 4.340 -0.002 0.000 0.288 73 L C -0.465 176.101 176.870 -0.507 0.000 1.033 73 L CA 0.215 54.482 54.840 -0.954 0.000 0.807 73 L CB 1.376 42.340 42.059 -1.824 0.000 1.209 73 L HN 0.938 nan 8.230 nan 0.000 0.423 74 T N 6.605 120.945 114.554 -0.358 0.000 2.807 74 T HA 0.605 4.954 4.350 -0.002 0.000 0.279 74 T C -0.230 174.271 174.700 -0.331 0.000 0.993 74 T CA -0.137 61.791 62.100 -0.287 0.000 0.970 74 T CB 0.935 69.687 68.868 -0.193 0.000 0.950 74 T HN 0.442 nan 8.240 nan 0.000 0.441 75 I N 2.437 122.773 120.570 -0.390 0.000 2.382 75 I HA 0.287 4.456 4.170 -0.002 0.000 0.285 75 I C 0.193 176.070 176.117 -0.400 0.000 1.007 75 I CA -0.588 60.394 61.300 -0.530 0.000 1.142 75 I CB 1.552 39.152 38.000 -0.665 0.000 1.289 75 I HN 0.485 nan 8.210 nan 0.000 0.453 76 S N 5.046 120.532 115.700 -0.357 0.000 2.835 76 S HA 0.542 5.010 4.470 -0.002 0.000 0.286 76 S C 0.570 175.029 174.600 -0.236 0.000 1.194 76 S CA -0.430 57.622 58.200 -0.246 0.000 1.031 76 S CB 0.548 63.637 63.200 -0.185 0.000 1.216 76 S HN 1.034 nan 8.310 nan 0.000 0.502 77 G N 3.007 111.669 108.800 -0.231 0.000 3.002 77 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.224 77 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.224 77 G C -0.410 174.342 174.900 -0.246 0.000 1.013 77 G CA -1.035 43.945 45.100 -0.201 0.000 1.200 77 G HN 0.597 nan 8.290 nan 0.000 0.589 78 L N 0.650 121.709 121.223 -0.273 0.000 2.525 78 L HA 0.167 4.505 4.340 -0.002 0.000 0.278 78 L C 1.217 177.930 176.870 -0.261 0.000 1.218 78 L CA 0.558 55.189 54.840 -0.348 0.000 0.878 78 L CB 0.462 42.256 42.059 -0.442 0.000 1.127 78 L HN 0.558 nan 8.230 nan 0.000 0.492 79 Q N 1.920 121.589 119.800 -0.219 0.000 2.240 79 Q HA 0.260 4.599 4.340 -0.002 0.000 0.260 79 Q C 0.511 176.536 176.000 0.043 0.000 1.018 79 Q CA -0.758 54.985 55.803 -0.099 0.000 0.898 79 Q CB 1.229 29.962 28.738 -0.009 0.000 1.301 79 Q HN 0.436 nan 8.270 nan 0.000 0.469 80 F N 0.570 120.656 119.950 0.227 0.000 2.202 80 F HA -0.248 4.278 4.527 -0.002 0.000 0.301 80 F C 1.840 177.838 175.800 0.330 0.000 1.082 80 F CA 1.549 59.756 58.000 0.344 0.000 1.313 80 F CB 0.085 39.192 39.000 0.178 0.000 1.024 80 F HN 0.691 nan 8.300 nan 0.000 0.495 81 D N -0.102 120.517 120.400 0.366 0.000 2.310 81 D HA -0.146 4.493 4.640 -0.002 0.000 0.212 81 D C 1.286 177.733 176.300 0.245 0.000 0.965 81 D CA 1.056 55.216 54.000 0.267 0.000 0.879 81 D CB -0.189 40.733 40.800 0.204 0.000 0.921 81 D HN 0.164 nan 8.370 nan 0.000 0.510 82 D N -0.836 119.671 120.400 0.178 0.000 2.339 82 D HA -0.024 4.615 4.640 -0.002 0.000 0.217 82 D C -0.154 176.187 176.300 0.068 0.000 1.050 82 D CA 0.022 54.110 54.000 0.146 0.000 0.856 82 D CB -0.176 40.593 40.800 -0.053 0.000 0.922 82 D HN 0.264 nan 8.370 nan 0.000 0.518 83 F N 1.500 121.584 119.950 0.222 0.000 2.462 83 F HA 0.418 4.943 4.527 -0.002 0.000 0.360 83 F C 0.915 176.811 175.800 0.159 0.000 1.134 83 F CA -0.240 57.884 58.000 0.206 0.000 1.148 83 F CB 0.543 39.650 39.000 0.179 0.000 1.147 83 F HN -0.162 nan 8.300 nan 0.000 0.550 84 A N 1.936 124.903 122.820 0.244 0.000 2.511 84 A HA 0.726 5.045 4.320 -0.002 0.000 0.293 84 A C -0.815 176.717 177.584 -0.088 0.000 1.098 84 A CA -0.858 51.181 52.037 0.003 0.000 0.643 84 A CB 0.749 19.620 19.000 -0.215 0.000 1.302 84 A HN 0.323 nan 8.150 nan 0.000 0.446 85 T N 0.578 114.987 114.554 -0.242 0.000 2.907 85 T HA 0.642 4.991 4.350 -0.002 0.000 0.284 85 T C -1.418 172.917 174.700 -0.608 0.000 1.004 85 T CA 0.410 62.352 62.100 -0.264 0.000 1.063 85 T CB 0.334 69.061 68.868 -0.236 0.000 0.992 85 T HN 0.347 nan 8.240 nan 0.000 0.483 86 Y N 1.531 121.752 120.300 -0.131 0.000 2.409 86 Y HA 0.420 4.969 4.550 -0.002 0.000 0.343 86 Y C 0.440 176.372 175.900 0.053 0.000 0.973 86 Y CA -0.990 57.126 58.100 0.028 0.000 1.064 86 Y CB 1.483 40.035 38.460 0.153 0.000 1.207 86 Y HN 0.594 nan 8.280 nan 0.000 0.452 87 H N 1.794 121.189 119.070 0.542 0.000 2.529 87 H HA 0.423 4.978 4.556 -0.002 0.000 0.348 87 H C -0.501 175.108 175.328 0.468 0.000 1.079 87 H CA -1.064 55.257 56.048 0.455 0.000 1.198 87 H CB 1.398 31.374 29.762 0.358 0.000 1.521 87 H HN 0.882 nan 8.280 nan 0.000 0.514 88 c N 2.387 121.159 118.600 0.287 0.000 2.382 88 c HA 0.673 5.242 4.570 -0.002 0.000 0.363 88 c C 0.161 174.258 174.090 0.012 0.000 1.213 88 c CA -0.641 55.531 56.329 -0.263 0.000 2.363 88 c CB 1.016 42.984 42.510 -0.905 0.000 2.397 88 c HN 0.861 nan 8.230 nan 0.000 0.573 89 Q N 0.981 120.689 119.800 -0.153 0.000 2.268 89 Q HA 0.274 4.612 4.340 -0.002 0.000 0.266 89 Q C -1.443 174.452 176.000 -0.174 0.000 1.006 89 Q CA -0.203 55.453 55.803 -0.245 0.000 0.824 89 Q CB 1.319 29.914 28.738 -0.238 0.000 1.306 89 Q HN 1.056 nan 8.270 nan 0.000 0.424 90 H N 4.749 123.647 119.070 -0.286 0.000 2.527 90 H HA 0.315 4.870 4.556 -0.002 0.000 0.321 90 H C -1.608 173.611 175.328 -0.181 0.000 1.087 90 H CA -0.246 55.650 56.048 -0.254 0.000 1.337 90 H CB 0.524 30.159 29.762 -0.212 0.000 1.440 90 H HN 0.644 nan 8.280 nan 0.000 0.490 91 Y N 2.747 122.625 120.300 -0.704 0.000 2.376 91 Y HA 0.721 5.270 4.550 -0.002 0.000 0.340 91 Y C -1.160 174.279 175.900 -0.768 0.000 0.965 91 Y CA -1.015 56.695 58.100 -0.649 0.000 1.078 91 Y CB 0.954 39.210 38.460 -0.340 0.000 1.193 91 Y HN 0.670 nan 8.280 nan 0.000 0.452 92 A N 2.207 124.683 122.820 -0.574 0.000 2.312 92 A HA 0.698 5.017 4.320 -0.002 0.000 0.310 92 A C 1.377 178.685 177.584 -0.459 0.000 1.139 92 A CA -0.499 51.226 52.037 -0.521 0.000 0.886 92 A CB 0.427 19.221 19.000 -0.344 0.000 1.350 92 A HN 1.206 nan 8.150 nan 0.000 0.479 93 G N -1.384 107.067 108.800 -0.583 0.000 2.469 93 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.219 93 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.219 93 G C 0.519 174.729 174.900 -1.150 0.000 1.150 93 G CA 1.867 46.378 45.100 -0.982 0.000 0.763 93 G HN 0.666 nan 8.290 nan 0.000 0.561 94 Y N 0.081 120.313 120.300 -0.113 0.000 2.738 94 Y HA 0.447 4.996 4.550 -0.002 0.000 0.249 94 Y C 0.583 176.438 175.900 -0.076 0.000 1.153 94 Y CA -0.379 57.671 58.100 -0.082 0.000 1.165 94 Y CB 0.217 38.638 38.460 -0.064 0.000 1.235 94 Y HN 0.323 nan 8.280 nan 0.000 0.559 95 S N -0.291 115.378 115.700 -0.052 0.000 2.615 95 S HA 0.941 5.410 4.470 -0.002 0.000 0.268 95 S C -1.076 173.442 174.600 -0.137 0.000 1.146 95 S CA -0.332 57.838 58.200 -0.050 0.000 0.818 95 S CB 1.681 64.876 63.200 -0.009 0.000 1.111 95 S HN 0.468 nan 8.310 nan 0.000 0.465 96 A N 0.159 122.904 122.820 -0.126 0.000 2.599 96 A HA 0.952 5.271 4.320 -0.002 0.000 0.290 96 A C -0.578 176.899 177.584 -0.178 0.000 1.101 96 A CA -0.343 51.555 52.037 -0.231 0.000 0.674 96 A CB 1.218 20.035 19.000 -0.306 0.000 1.277 96 A HN 1.693 nan 8.150 nan 0.000 0.419 97 T N -0.411 113.988 114.554 -0.259 0.000 2.923 97 T HA 0.683 5.032 4.350 -0.002 0.000 0.311 97 T C -1.804 172.721 174.700 -0.291 0.000 1.183 97 T CA -0.265 61.750 62.100 -0.140 0.000 1.020 97 T CB 0.500 69.377 68.868 0.014 0.000 1.165 97 T HN 0.528 nan 8.240 nan 0.000 0.482 98 F N 1.408 121.363 119.950 0.009 0.000 2.507 98 F HA 0.691 5.217 4.527 -0.002 0.000 0.327 98 F C 1.319 177.142 175.800 0.039 0.000 1.068 98 F CA -0.458 57.549 58.000 0.011 0.000 0.965 98 F CB 1.569 40.548 39.000 -0.036 0.000 1.192 98 F HN 0.755 nan 8.300 nan 0.000 0.476 99 G N 0.238 109.191 108.800 0.255 0.000 2.683 99 G HA2 0.208 4.167 3.960 -0.002 0.000 0.260 99 G HA3 0.208 4.167 3.960 -0.002 0.000 0.260 99 G C 0.479 175.526 174.900 0.246 0.000 1.238 99 G CA -0.427 44.800 45.100 0.211 0.000 0.934 99 G HN 0.834 nan 8.290 nan 0.000 0.534 100 Q N -0.930 118.990 119.800 0.201 0.000 2.436 100 Q HA 0.315 4.654 4.340 -0.002 0.000 0.209 100 Q C 1.017 177.151 176.000 0.223 0.000 0.965 100 Q CA 0.533 56.443 55.803 0.178 0.000 0.910 100 Q CB -0.116 28.703 28.738 0.136 0.000 0.980 100 Q HN 1.500 nan 8.270 nan 0.000 0.491 101 G N -0.076 108.896 108.800 0.287 0.000 2.719 101 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.686 101 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.686 101 G C -0.738 174.268 174.900 0.177 0.000 1.201 101 G CA -0.311 44.942 45.100 0.254 0.000 0.768 101 G HN 0.146 nan 8.290 nan 0.000 0.629 102 T N 1.922 116.576 114.554 0.168 0.000 2.809 102 T HA 0.552 4.901 4.350 -0.002 0.000 0.284 102 T C 0.513 175.312 174.700 0.165 0.000 0.992 102 T CA -0.581 61.627 62.100 0.180 0.000 0.957 102 T CB 1.357 70.359 68.868 0.224 0.000 0.942 102 T HN 0.716 nan 8.240 nan 0.000 0.439 103 R N 3.055 123.638 120.500 0.139 0.000 2.234 103 R HA 0.502 4.841 4.340 -0.002 0.000 0.324 103 R C -0.920 175.508 176.300 0.213 0.000 1.054 103 R CA -0.342 55.848 56.100 0.150 0.000 0.912 103 R CB 0.369 30.740 30.300 0.120 0.000 1.030 103 R HN 0.395 nan 8.270 nan 0.000 0.455 104 V N 5.800 125.884 119.914 0.282 0.000 2.370 104 V HA 0.225 4.344 4.120 -0.002 0.000 0.279 104 V C -0.077 176.310 176.094 0.487 0.000 1.029 104 V CA -0.336 62.158 62.300 0.322 0.000 0.870 104 V CB 1.135 33.120 31.823 0.270 0.000 0.984 104 V HN 0.889 nan 8.190 nan 0.000 0.451 105 E N 5.004 125.499 120.200 0.492 0.000 2.378 105 E HA 0.682 5.031 4.350 -0.002 0.000 0.265 105 E C -1.017 175.762 176.600 0.298 0.000 0.932 105 E CA -1.128 55.537 56.400 0.441 0.000 0.795 105 E CB 2.115 32.041 29.700 0.377 0.000 1.296 105 E HN 0.451 nan 8.360 nan 0.000 0.438 106 I N 1.511 121.999 120.570 -0.137 0.000 2.471 106 I HA 0.129 4.298 4.170 -0.002 0.000 0.286 106 I C 0.518 176.606 176.117 -0.048 0.000 1.079 106 I CA -0.322 60.805 61.300 -0.287 0.000 1.398 106 I CB 0.565 38.269 38.000 -0.494 0.000 1.403 106 I HN 0.433 nan 8.210 nan 0.000 0.530 107 K N 7.179 127.573 120.400 -0.010 0.000 2.270 107 K HA 0.453 4.771 4.320 -0.002 0.000 0.276 107 K C -0.327 176.123 176.600 -0.250 0.000 1.023 107 K CA -0.347 55.918 56.287 -0.036 0.000 0.955 107 K CB 0.803 33.334 32.500 0.052 0.000 0.975 107 K HN 0.701 nan 8.250 nan 0.000 0.471 108 R N -0.155 120.029 120.500 -0.526 0.000 2.844 108 R HA 0.315 4.654 4.340 -0.002 0.000 0.264 108 R C -0.955 175.129 176.300 -0.359 0.000 1.077 108 R CA -1.029 54.797 56.100 -0.455 0.000 0.953 108 R CB 0.213 30.196 30.300 -0.528 0.000 1.272 108 R HN 0.572 nan 8.270 nan 0.000 0.447 109 T N -1.072 113.381 114.554 -0.169 0.000 2.868 109 T HA 0.315 4.663 4.350 -0.002 0.000 0.292 109 T C 0.588 175.371 174.700 0.138 0.000 1.028 109 T CA -0.805 61.294 62.100 -0.002 0.000 1.059 109 T CB 0.952 69.831 68.868 0.019 0.000 0.991 109 T HN 0.321 nan 8.240 nan 0.000 0.531 110 V N 1.739 121.803 119.914 0.249 0.000 2.617 110 V HA 0.411 4.529 4.120 -0.002 0.000 0.304 110 V C 0.740 177.002 176.094 0.279 0.000 1.040 110 V CA 0.352 62.858 62.300 0.343 0.000 1.149 110 V CB -0.311 31.648 31.823 0.227 0.000 0.914 110 V HN 1.238 nan 8.190 nan 0.000 0.487 111 A N 4.873 127.908 122.820 0.358 0.000 2.375 111 A HA 0.817 5.136 4.320 -0.002 0.000 0.295 111 A C -0.011 177.715 177.584 0.238 0.000 1.066 111 A CA -0.161 52.022 52.037 0.244 0.000 0.722 111 A CB 1.229 20.352 19.000 0.205 0.000 1.206 111 A HN 1.327 nan 8.150 nan 0.000 0.435 112 A N 4.241 127.157 122.820 0.159 0.000 2.445 112 A HA 0.664 4.983 4.320 -0.002 0.000 0.242 112 A C -2.154 175.423 177.584 -0.013 0.000 1.075 112 A CA -1.085 50.996 52.037 0.072 0.000 0.777 112 A CB -0.369 18.674 19.000 0.072 0.000 1.013 112 A HN 0.606 nan 8.150 nan 0.000 0.493 113 P HA 0.157 nan 4.420 nan 0.000 0.275 113 P C -0.486 176.794 177.300 -0.034 0.000 1.228 113 P CA -0.122 62.951 63.100 -0.044 0.000 0.786 113 P CB 0.772 32.304 31.700 -0.279 0.000 0.927 114 S N 0.930 116.652 115.700 0.037 0.000 2.499 114 S HA 0.301 4.770 4.470 -0.002 0.000 0.275 114 S C 0.175 174.660 174.600 -0.191 0.000 1.257 114 S CA -0.508 57.646 58.200 -0.077 0.000 1.050 114 S CB 0.310 63.573 63.200 0.104 0.000 0.937 114 S HN 0.201 nan 8.310 nan 0.000 0.490 115 V N 4.674 124.291 119.914 -0.495 0.000 2.459 115 V HA 0.601 4.720 4.120 -0.002 0.000 0.295 115 V C -0.866 174.795 176.094 -0.722 0.000 1.029 115 V CA -0.598 61.462 62.300 -0.400 0.000 0.874 115 V CB 0.782 32.442 31.823 -0.271 0.000 0.985 115 V HN 0.776 nan 8.190 nan 0.000 0.438 116 F N 4.181 124.075 119.950 -0.093 0.000 2.565 116 F HA 0.657 5.183 4.527 -0.002 0.000 0.313 116 F C -0.230 175.376 175.800 -0.325 0.000 1.091 116 F CA -0.603 57.252 58.000 -0.242 0.000 0.915 116 F CB 2.009 40.831 39.000 -0.298 0.000 1.208 116 F HN 0.329 nan 8.300 nan 0.000 0.453 117 I N 2.573 123.004 120.570 -0.230 0.000 2.530 117 I HA 0.594 4.763 4.170 -0.002 0.000 0.297 117 I C -1.694 174.204 176.117 -0.365 0.000 1.011 117 I CA -0.756 60.480 61.300 -0.107 0.000 1.107 117 I CB 1.413 39.504 38.000 0.152 0.000 1.285 117 I HN 0.465 nan 8.210 nan 0.000 0.436 118 F N 7.513 127.602 119.950 0.231 0.000 2.507 118 F HA 0.520 5.046 4.527 -0.002 0.000 0.328 118 F C -2.183 173.585 175.800 -0.053 0.000 1.136 118 F CA -2.255 55.784 58.000 0.065 0.000 0.930 118 F CB 1.308 40.338 39.000 0.050 0.000 1.166 118 F HN 0.251 nan 8.300 nan 0.000 0.436 119 P HA 0.154 nan 4.420 nan 0.000 0.272 119 P C -2.579 174.578 177.300 -0.237 0.000 1.230 119 P CA -1.320 61.413 63.100 -0.612 0.000 0.788 119 P CB 0.053 31.113 31.700 -1.067 0.000 0.949 120 P HA 0.002 nan 4.420 nan 0.000 0.269 120 P C 0.139 177.326 177.300 -0.188 0.000 1.209 120 P CA 0.201 63.153 63.100 -0.247 0.000 0.776 120 P CB 0.182 31.616 31.700 -0.443 0.000 0.876 121 S N 0.975 116.591 115.700 -0.140 0.000 2.585 121 S HA 0.062 4.531 4.470 -0.002 0.000 0.273 121 S C 0.842 175.387 174.600 -0.091 0.000 1.339 121 S CA -0.338 57.801 58.200 -0.100 0.000 1.028 121 S CB 0.326 63.476 63.200 -0.082 0.000 0.906 121 S HN 0.310 nan 8.310 nan 0.000 0.528 122 D N 1.084 121.449 120.400 -0.058 0.000 2.158 122 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 122 D C 1.736 178.012 176.300 -0.041 0.000 0.995 122 D CA 1.848 55.826 54.000 -0.037 0.000 0.846 122 D CB -0.294 40.494 40.800 -0.019 0.000 0.941 122 D HN 0.898 nan 8.370 nan 0.000 0.456 123 E N 0.393 120.566 120.200 -0.045 0.000 2.017 123 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 123 E C 2.055 178.625 176.600 -0.049 0.000 0.997 123 E CA 1.130 57.505 56.400 -0.042 0.000 0.804 123 E CB -0.062 29.614 29.700 -0.041 0.000 0.757 123 E HN 0.267 nan 8.360 nan 0.000 0.448 124 Q N 0.184 119.944 119.800 -0.067 0.000 2.096 124 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 124 Q C 2.389 178.340 176.000 -0.082 0.000 0.982 124 Q CA 1.497 57.254 55.803 -0.077 0.000 0.850 124 Q CB -0.155 28.523 28.738 -0.099 0.000 0.901 124 Q HN 0.364 nan 8.270 nan 0.000 0.422 125 L N 1.407 122.572 121.223 -0.097 0.000 2.083 125 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 125 L C 2.280 179.130 176.870 -0.034 0.000 1.083 125 L CA 2.057 56.844 54.840 -0.088 0.000 0.752 125 L CB -0.567 41.434 42.059 -0.096 0.000 0.899 125 L HN 0.162 nan 8.230 nan 0.000 0.433 126 K N -1.034 119.351 120.400 -0.026 0.000 2.147 126 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 126 K C 1.649 178.239 176.600 -0.015 0.000 1.049 126 K CA 1.540 57.820 56.287 -0.013 0.000 0.936 126 K CB -0.052 32.440 32.500 -0.013 0.000 0.722 126 K HN 0.449 nan 8.250 nan 0.000 0.446 127 S N -0.916 114.769 115.700 -0.026 0.000 2.562 127 S HA 0.142 4.610 4.470 -0.002 0.000 0.221 127 S C 1.113 175.700 174.600 -0.022 0.000 0.975 127 S CA 0.458 58.643 58.200 -0.024 0.000 0.918 127 S CB 0.714 63.896 63.200 -0.031 0.000 0.772 127 S HN 0.647 nan 8.310 nan 0.000 0.531 128 G N 1.399 110.186 108.800 -0.023 0.000 2.192 128 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.193 128 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.193 128 G C 0.182 175.068 174.900 -0.023 0.000 0.999 128 G CA -0.052 45.040 45.100 -0.014 0.000 0.659 128 G HN 0.824 nan 8.290 nan 0.000 0.503 129 T N -2.009 112.515 114.554 -0.051 0.000 2.900 129 T HA 0.879 5.228 4.350 -0.002 0.000 0.295 129 T C -0.469 174.144 174.700 -0.145 0.000 1.044 129 T CA 0.268 62.324 62.100 -0.073 0.000 0.995 129 T CB 2.401 71.232 68.868 -0.063 0.000 1.072 129 T HN 1.784 nan 8.240 nan 0.000 0.473 130 A N 1.809 124.507 122.820 -0.202 0.000 2.319 130 A HA 0.725 5.044 4.320 -0.002 0.000 0.310 130 A C -0.120 177.297 177.584 -0.277 0.000 1.152 130 A CA -0.820 50.991 52.037 -0.376 0.000 0.783 130 A CB 1.128 19.642 19.000 -0.810 0.000 1.184 130 A HN 0.807 nan 8.150 nan 0.000 0.474 131 S N 1.314 116.875 115.700 -0.232 0.000 2.433 131 S HA 0.543 5.012 4.470 -0.002 0.000 0.310 131 S C -0.237 174.275 174.600 -0.146 0.000 1.097 131 S CA -0.482 57.619 58.200 -0.165 0.000 1.103 131 S CB 1.186 64.322 63.200 -0.106 0.000 0.992 131 S HN 0.586 nan 8.310 nan 0.000 0.469 132 V N 3.906 123.728 119.914 -0.153 0.000 2.459 132 V HA 0.554 4.672 4.120 -0.002 0.000 0.295 132 V C -0.259 175.911 176.094 0.127 0.000 1.029 132 V CA -0.700 61.594 62.300 -0.011 0.000 0.874 132 V CB 1.628 33.428 31.823 -0.039 0.000 0.985 132 V HN 0.640 nan 8.190 nan 0.000 0.438 133 V N 3.413 123.570 119.914 0.405 0.000 2.540 133 V HA 0.440 4.559 4.120 -0.002 0.000 0.302 133 V C -0.338 176.162 176.094 0.677 0.000 1.035 133 V CA -0.499 62.113 62.300 0.520 0.000 0.873 133 V CB 1.886 33.937 31.823 0.379 0.000 0.992 133 V HN 1.025 nan 8.190 nan 0.000 0.428 134 c N 6.808 125.770 118.600 0.604 0.000 2.345 134 c HA 0.809 5.378 4.570 -0.002 0.000 0.323 134 c C -0.571 173.690 174.090 0.286 0.000 1.276 134 c CA -0.579 55.925 56.329 0.291 0.000 1.543 134 c CB 0.418 42.880 42.510 -0.080 0.000 2.211 134 c HN 0.840 nan 8.230 nan 0.000 0.493 135 L N 6.836 128.240 121.223 0.302 0.000 2.322 135 L HA 0.800 5.138 4.340 -0.002 0.000 0.281 135 L C -1.330 175.703 176.870 0.271 0.000 1.014 135 L CA -0.148 54.895 54.840 0.338 0.000 0.815 135 L CB 1.383 43.734 42.059 0.487 0.000 1.247 135 L HN 0.574 nan 8.230 nan 0.000 0.421 136 L N 5.047 126.412 121.223 0.236 0.000 2.294 136 L HA 0.524 4.862 4.340 -0.002 0.000 0.283 136 L C -0.476 176.631 176.870 0.395 0.000 1.015 136 L CA -0.091 54.863 54.840 0.189 0.000 0.831 136 L CB 1.119 43.169 42.059 -0.015 0.000 1.217 136 L HN 0.654 nan 8.230 nan 0.000 0.420 137 N N 2.793 121.715 118.700 0.370 0.000 2.408 137 N HA 0.396 5.134 4.740 -0.002 0.000 0.280 137 N C -0.678 175.007 175.510 0.293 0.000 1.002 137 N CA -0.245 53.005 53.050 0.334 0.000 0.907 137 N CB 0.705 39.389 38.487 0.329 0.000 1.161 137 N HN 0.398 nan 8.380 nan 0.000 0.488 138 N N 1.632 120.428 118.700 0.160 0.000 2.681 138 N HA -0.208 4.531 4.740 -0.002 0.000 0.259 138 N C -1.469 174.108 175.510 0.112 0.000 1.066 138 N CA 0.885 53.964 53.050 0.049 0.000 0.717 138 N CB -1.574 36.950 38.487 0.062 0.000 0.885 138 N HN 0.490 nan 8.380 nan 0.000 0.547 139 F N -1.433 118.553 119.950 0.060 0.000 2.575 139 F HA 0.854 5.380 4.527 -0.002 0.000 0.330 139 F C -0.336 175.612 175.800 0.247 0.000 1.056 139 F CA -1.395 56.604 58.000 -0.002 0.000 0.964 139 F CB 1.446 40.234 39.000 -0.352 0.000 1.258 139 F HN 0.051 nan 8.300 nan 0.000 0.484 140 Y N 1.850 122.378 120.300 0.381 0.000 2.480 140 Y HA 0.520 5.069 4.550 -0.002 0.000 0.329 140 Y C -3.053 173.155 175.900 0.512 0.000 1.127 140 Y CA -2.262 56.089 58.100 0.419 0.000 1.037 140 Y CB 2.308 40.900 38.460 0.220 0.000 1.320 140 Y HN 0.506 nan 8.280 nan 0.000 0.446 141 P HA 0.256 nan 4.420 nan 0.000 0.289 141 P C 0.061 177.353 177.300 -0.012 0.000 1.299 141 P CA -0.124 62.530 63.100 -0.744 0.000 0.766 141 P CB 1.141 32.474 31.700 -0.611 0.000 1.226 142 R N -0.394 119.939 120.500 -0.278 0.000 2.148 142 R HA -0.042 4.297 4.340 -0.002 0.000 0.223 142 R C 0.903 177.251 176.300 0.079 0.000 1.088 142 R CA 0.545 56.457 56.100 -0.312 0.000 0.985 142 R CB -0.139 29.565 30.300 -0.994 0.000 0.880 142 R HN 0.517 nan 8.270 nan 0.000 0.451 143 E N 0.394 120.589 120.200 -0.008 0.000 2.415 143 E HA 0.182 4.531 4.350 -0.002 0.000 0.263 143 E C -1.516 175.113 176.600 0.048 0.000 0.995 143 E CA 0.051 56.447 56.400 -0.007 0.000 0.915 143 E CB 0.791 30.448 29.700 -0.071 0.000 0.951 143 E HN 0.354 nan 8.360 nan 0.000 0.449 144 A N 4.872 127.699 122.820 0.012 0.000 2.574 144 A HA 0.415 4.734 4.320 -0.002 0.000 0.297 144 A C -1.374 176.173 177.584 -0.062 0.000 1.062 144 A CA -0.845 51.161 52.037 -0.052 0.000 0.686 144 A CB 1.790 20.648 19.000 -0.237 0.000 1.285 144 A HN 0.524 nan 8.150 nan 0.000 0.403 145 K N 1.848 122.200 120.400 -0.080 0.000 2.323 145 K HA 0.663 4.982 4.320 -0.002 0.000 0.259 145 K C -1.720 174.819 176.600 -0.101 0.000 0.947 145 K CA -0.325 55.921 56.287 -0.068 0.000 0.819 145 K CB 1.685 34.150 32.500 -0.059 0.000 1.109 145 K HN 0.508 nan 8.250 nan 0.000 0.429 146 V N 4.504 124.360 119.914 -0.095 0.000 2.444 146 V HA 0.349 4.468 4.120 -0.002 0.000 0.294 146 V C -0.676 175.321 176.094 -0.161 0.000 1.022 146 V CA -0.799 61.402 62.300 -0.165 0.000 0.850 146 V CB 1.656 33.384 31.823 -0.159 0.000 0.992 146 V HN 0.780 nan 8.190 nan 0.000 0.426 147 Q N 2.717 122.383 119.800 -0.224 0.000 2.365 147 Q HA 0.469 4.808 4.340 -0.002 0.000 0.269 147 Q C -1.638 174.219 176.000 -0.238 0.000 1.061 147 Q CA -0.565 55.154 55.803 -0.139 0.000 0.816 147 Q CB 2.864 31.561 28.738 -0.069 0.000 1.325 147 Q HN 0.721 nan 8.270 nan 0.000 0.446 148 W N 2.178 123.480 121.300 0.004 0.000 2.390 148 W HA 0.407 5.067 4.660 -0.000 0.000 0.312 148 W C -0.102 176.395 176.519 -0.036 0.000 1.123 148 W CA -0.342 57.007 57.345 0.006 0.000 1.202 148 W CB 1.051 30.537 29.460 0.043 0.000 1.251 148 W HN 0.197 nan 8.180 nan 0.000 0.511 149 K N 2.351 122.846 120.400 0.160 0.000 2.397 149 K HA 0.624 4.943 4.320 -0.002 0.000 0.253 149 K C -1.354 175.202 176.600 -0.072 0.000 0.932 149 K CA -1.007 55.290 56.287 0.016 0.000 0.795 149 K CB 2.443 34.917 32.500 -0.044 0.000 1.159 149 K HN 0.136 nan 8.250 nan 0.000 0.424 150 V N 3.132 122.921 119.914 -0.209 0.000 2.407 150 V HA 0.098 4.217 4.120 -0.002 0.000 0.291 150 V C -0.353 175.456 176.094 -0.476 0.000 1.018 150 V CA -0.686 61.310 62.300 -0.507 0.000 0.842 150 V CB 1.332 32.788 31.823 -0.611 0.000 0.996 150 V HN 0.867 nan 8.190 nan 0.000 0.426 151 D N 3.904 124.040 120.400 -0.438 0.000 2.737 151 D HA -0.262 4.377 4.640 -0.002 0.000 0.233 151 D C 0.927 177.121 176.300 -0.178 0.000 1.155 151 D CA 1.562 55.411 54.000 -0.252 0.000 0.667 151 D CB -0.943 39.748 40.800 -0.182 0.000 1.060 151 D HN 1.018 nan 8.370 nan 0.000 0.427 152 N N -2.838 115.761 118.700 -0.167 0.000 2.965 152 N HA -0.244 4.494 4.740 -0.002 0.000 0.232 152 N C -0.003 175.448 175.510 -0.098 0.000 0.913 152 N CA 0.765 53.748 53.050 -0.111 0.000 0.981 152 N CB -0.578 37.859 38.487 -0.083 0.000 1.077 152 N HN 0.437 nan 8.380 nan 0.000 0.589 153 A N 0.863 123.605 122.820 -0.130 0.000 2.309 153 A HA 0.513 4.832 4.320 -0.002 0.000 0.290 153 A C 0.148 177.688 177.584 -0.073 0.000 1.206 153 A CA -0.300 51.676 52.037 -0.102 0.000 0.850 153 A CB 0.567 19.488 19.000 -0.133 0.000 1.118 153 A HN 0.290 nan 8.150 nan 0.000 0.523 154 L N 2.883 124.084 121.223 -0.037 0.000 2.462 154 L HA 0.159 4.498 4.340 -0.002 0.000 0.272 154 L C 0.123 177.002 176.870 0.016 0.000 1.166 154 L CA 0.596 55.434 54.840 -0.003 0.000 0.880 154 L CB 0.282 42.340 42.059 -0.001 0.000 1.142 154 L HN 0.668 nan 8.230 nan 0.000 0.473 155 Q N 3.516 123.354 119.800 0.063 0.000 2.259 155 Q HA 0.482 4.821 4.340 -0.002 0.000 0.249 155 Q C -0.356 175.692 176.000 0.081 0.000 0.914 155 Q CA -0.102 55.744 55.803 0.072 0.000 0.904 155 Q CB 1.542 30.355 28.738 0.124 0.000 1.213 155 Q HN 0.795 nan 8.270 nan 0.000 0.428 156 S N -1.167 114.566 115.700 0.055 0.000 2.540 156 S HA 0.665 5.134 4.470 -0.002 0.000 0.275 156 S C 0.479 175.106 174.600 0.044 0.000 1.123 156 S CA 0.054 58.288 58.200 0.057 0.000 0.907 156 S CB 1.784 65.010 63.200 0.042 0.000 1.081 156 S HN 0.929 nan 8.310 nan 0.000 0.476 157 G N 2.669 111.499 108.800 0.049 0.000 2.179 157 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 157 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 157 G C 0.195 175.109 174.900 0.024 0.000 0.977 157 G CA 0.463 45.584 45.100 0.035 0.000 0.641 157 G HN 1.441 nan 8.290 nan 0.000 0.533 158 N N 0.004 118.714 118.700 0.017 0.000 2.235 158 N HA 0.356 5.095 4.740 -0.002 0.000 0.231 158 N C 0.288 175.768 175.510 -0.048 0.000 1.177 158 N CA 0.628 53.670 53.050 -0.015 0.000 0.874 158 N CB 0.274 38.747 38.487 -0.023 0.000 1.097 158 N HN 0.927 nan 8.380 nan 0.000 0.518 159 S N -1.132 114.569 115.700 0.001 0.000 2.595 159 S HA 0.627 5.096 4.470 -0.002 0.000 0.281 159 S C -0.947 173.700 174.600 0.077 0.000 1.117 159 S CA -0.751 57.461 58.200 0.019 0.000 0.873 159 S CB 2.475 65.739 63.200 0.107 0.000 1.108 159 S HN 0.115 nan 8.310 nan 0.000 0.477 160 Q N 0.090 119.948 119.800 0.097 0.000 2.389 160 Q HA 0.514 4.853 4.340 -0.002 0.000 0.277 160 Q C -1.449 174.629 176.000 0.130 0.000 1.082 160 Q CA -0.615 55.246 55.803 0.096 0.000 0.810 160 Q CB 2.809 31.585 28.738 0.062 0.000 1.374 160 Q HN 0.772 nan 8.270 nan 0.000 0.422 161 E N 0.465 120.734 120.200 0.116 0.000 2.227 161 E HA 0.562 4.911 4.350 -0.002 0.000 0.268 161 E C -1.437 175.227 176.600 0.107 0.000 0.907 161 E CA -0.444 56.032 56.400 0.128 0.000 0.786 161 E CB 2.325 32.097 29.700 0.120 0.000 1.191 161 E HN 0.296 nan 8.360 nan 0.000 0.411 162 S N 1.524 117.294 115.700 0.118 0.000 2.571 162 S HA 0.528 4.997 4.470 -0.002 0.000 0.284 162 S C -1.273 173.403 174.600 0.127 0.000 1.128 162 S CA -0.700 57.563 58.200 0.104 0.000 0.970 162 S CB 1.087 64.340 63.200 0.089 0.000 1.039 162 S HN 0.352 nan 8.310 nan 0.000 0.485 163 V N 2.306 122.292 119.914 0.120 0.000 2.604 163 V HA 0.840 4.959 4.120 -0.002 0.000 0.305 163 V C 0.356 176.528 176.094 0.129 0.000 1.043 163 V CA -0.709 61.678 62.300 0.145 0.000 0.888 163 V CB 0.932 32.839 31.823 0.140 0.000 0.995 163 V HN 0.917 nan 8.190 nan 0.000 0.429 164 T N 0.891 115.525 114.554 0.133 0.000 2.828 164 T HA 0.420 4.769 4.350 -0.002 0.000 0.290 164 T C 0.105 174.900 174.700 0.158 0.000 1.019 164 T CA -0.438 61.724 62.100 0.103 0.000 1.031 164 T CB 0.851 69.749 68.868 0.050 0.000 1.001 164 T HN 0.812 nan 8.240 nan 0.000 0.531 165 E N 0.643 120.902 120.200 0.098 0.000 2.371 165 E HA 0.109 4.458 4.350 -0.002 0.000 0.257 165 E C 0.235 176.806 176.600 -0.049 0.000 1.134 165 E CA -0.335 56.127 56.400 0.104 0.000 0.919 165 E CB 0.472 30.210 29.700 0.062 0.000 1.025 165 E HN 0.729 nan 8.360 nan 0.000 0.438 166 Q N 1.133 120.833 119.800 -0.167 0.000 2.283 166 Q HA -0.103 4.236 4.340 -0.002 0.000 0.301 166 Q C -0.539 175.275 176.000 -0.310 0.000 1.063 166 Q CA 0.430 55.917 55.803 -0.526 0.000 0.952 166 Q CB 0.368 28.869 28.738 -0.395 0.000 1.166 166 Q HN 0.330 nan 8.270 nan 0.000 0.381 167 D N 0.770 120.972 120.400 -0.330 0.000 2.382 167 D HA -0.017 4.622 4.640 -0.002 0.000 0.245 167 D C 0.755 176.945 176.300 -0.183 0.000 1.120 167 D CA 0.428 54.305 54.000 -0.204 0.000 0.890 167 D CB 0.899 41.593 40.800 -0.177 0.000 1.201 167 D HN 0.548 nan 8.370 nan 0.000 0.433 168 S N 2.557 118.166 115.700 -0.152 0.000 2.481 168 S HA -0.113 4.356 4.470 -0.002 0.000 0.231 168 S C 1.640 176.143 174.600 -0.161 0.000 0.996 168 S CA 0.483 58.580 58.200 -0.171 0.000 0.942 168 S CB -0.002 63.093 63.200 -0.174 0.000 0.768 168 S HN 0.469 nan 8.310 nan 0.000 0.520 169 K N 2.087 122.409 120.400 -0.130 0.000 2.099 169 K HA 0.013 4.331 4.320 -0.002 0.000 0.203 169 K C 1.215 177.754 176.600 -0.102 0.000 1.047 169 K CA 1.509 57.732 56.287 -0.106 0.000 0.963 169 K CB 0.033 32.483 32.500 -0.083 0.000 0.759 169 K HN 0.535 nan 8.250 nan 0.000 0.451 170 D N -2.094 118.237 120.400 -0.115 0.000 2.469 170 D HA 0.134 4.773 4.640 -0.002 0.000 0.213 170 D C -0.323 175.882 176.300 -0.157 0.000 1.135 170 D CA 0.072 54.005 54.000 -0.113 0.000 0.834 170 D CB 0.549 41.299 40.800 -0.084 0.000 1.009 170 D HN 0.004 nan 8.370 nan 0.000 0.507 171 S N -0.788 114.793 115.700 -0.198 0.000 3.490 171 S HA -0.182 4.287 4.470 -0.002 0.000 0.301 171 S C 0.577 174.997 174.600 -0.300 0.000 1.233 171 S CA 1.077 59.119 58.200 -0.262 0.000 0.914 171 S CB -2.554 60.493 63.200 -0.256 0.000 1.047 171 S HN 0.861 nan 8.310 nan 0.000 0.602 172 T N -1.302 113.087 114.554 -0.276 0.000 2.897 172 T HA 0.748 5.096 4.350 -0.002 0.000 0.278 172 T C -0.236 174.131 174.700 -0.554 0.000 0.981 172 T CA -0.592 61.357 62.100 -0.252 0.000 0.973 172 T CB 0.954 69.751 68.868 -0.117 0.000 1.092 172 T HN 0.175 nan 8.240 nan 0.000 0.543 173 Y N -0.751 119.319 120.300 -0.383 0.000 2.549 173 Y HA 0.663 5.212 4.550 -0.002 0.000 0.339 173 Y C 0.509 175.952 175.900 -0.762 0.000 1.053 173 Y CA -0.847 56.915 58.100 -0.563 0.000 1.105 173 Y CB 2.529 40.569 38.460 -0.700 0.000 1.258 173 Y HN 0.763 nan 8.280 nan 0.000 0.478 174 S N 1.757 117.336 115.700 -0.202 0.000 2.569 174 S HA 0.736 5.205 4.470 -0.002 0.000 0.280 174 S C -1.778 172.969 174.600 0.245 0.000 1.111 174 S CA -0.806 57.429 58.200 0.058 0.000 0.887 174 S CB 2.033 65.288 63.200 0.093 0.000 1.095 174 S HN 0.582 nan 8.310 nan 0.000 0.476 175 L N 2.123 123.593 121.223 0.410 0.000 2.455 175 L HA 0.757 5.096 4.340 -0.002 0.000 0.264 175 L C -0.804 176.216 176.870 0.249 0.000 0.968 175 L CA -0.249 54.789 54.840 0.330 0.000 0.827 175 L CB 1.977 44.280 42.059 0.407 0.000 1.317 175 L HN 0.818 nan 8.230 nan 0.000 0.407 176 S N 2.035 117.856 115.700 0.201 0.000 2.578 176 S HA 0.775 5.244 4.470 -0.002 0.000 0.301 176 S C -0.659 174.066 174.600 0.209 0.000 1.091 176 S CA -0.618 57.706 58.200 0.206 0.000 1.032 176 S CB 1.852 65.159 63.200 0.179 0.000 1.064 176 S HN 0.663 nan 8.310 nan 0.000 0.508 177 S N 1.140 117.002 115.700 0.270 0.000 2.647 177 S HA 0.627 5.096 4.470 -0.002 0.000 0.300 177 S C -1.124 173.766 174.600 0.483 0.000 1.129 177 S CA -0.478 57.933 58.200 0.351 0.000 1.029 177 S CB 1.034 64.454 63.200 0.366 0.000 1.007 177 S HN 0.808 nan 8.310 nan 0.000 0.484 178 T N 5.224 119.963 114.554 0.309 0.000 2.770 178 T HA 0.451 4.800 4.350 -0.002 0.000 0.283 178 T C -0.724 173.937 174.700 -0.065 0.000 0.988 178 T CA -0.414 61.779 62.100 0.155 0.000 0.957 178 T CB 1.015 69.931 68.868 0.081 0.000 0.930 178 T HN 0.585 nan 8.240 nan 0.000 0.443 179 L N 4.113 125.083 121.223 -0.422 0.000 2.264 179 L HA 0.595 4.934 4.340 -0.002 0.000 0.289 179 L C -0.332 176.331 176.870 -0.344 0.000 1.044 179 L CA 0.278 54.718 54.840 -0.668 0.000 0.807 179 L CB 0.895 42.053 42.059 -1.503 0.000 1.192 179 L HN 0.569 nan 8.230 nan 0.000 0.425 180 T N 6.669 121.101 114.554 -0.203 0.000 2.786 180 T HA 0.667 5.015 4.350 -0.002 0.000 0.283 180 T C -0.487 174.167 174.700 -0.076 0.000 0.992 180 T CA -0.307 61.718 62.100 -0.126 0.000 0.954 180 T CB 0.859 69.677 68.868 -0.082 0.000 0.934 180 T HN 0.467 nan 8.240 nan 0.000 0.440 181 L N 2.260 123.446 121.223 -0.061 0.000 2.388 181 L HA 0.574 4.913 4.340 -0.002 0.000 0.264 181 L C 0.646 177.520 176.870 0.008 0.000 0.998 181 L CA -1.147 53.701 54.840 0.013 0.000 0.817 181 L CB 2.309 44.435 42.059 0.111 0.000 1.338 181 L HN 0.732 nan 8.230 nan 0.000 0.414 182 S N 0.724 116.448 115.700 0.040 0.000 2.573 182 S HA 0.033 4.502 4.470 -0.002 0.000 0.277 182 S C 0.986 175.633 174.600 0.078 0.000 1.346 182 S CA -0.188 58.035 58.200 0.038 0.000 1.034 182 S CB 0.986 64.211 63.200 0.042 0.000 0.879 182 S HN 0.816 nan 8.310 nan 0.000 0.528 183 K N 1.724 122.158 120.400 0.057 0.000 2.032 183 K HA -0.200 4.118 4.320 -0.002 0.000 0.209 183 K C 2.199 178.881 176.600 0.135 0.000 1.048 183 K CA 1.590 57.939 56.287 0.103 0.000 0.927 183 K CB -1.037 31.496 32.500 0.055 0.000 0.712 183 K HN 0.801 nan 8.250 nan 0.000 0.441 184 A N 1.733 124.602 122.820 0.082 0.000 1.892 184 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 184 A C 1.769 179.391 177.584 0.063 0.000 1.188 184 A CA 2.240 54.311 52.037 0.058 0.000 0.631 184 A CB -0.751 18.271 19.000 0.037 0.000 0.822 184 A HN 0.482 nan 8.150 nan 0.000 0.447 185 D N -1.996 118.465 120.400 0.102 0.000 2.097 185 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 185 D C 1.724 178.152 176.300 0.215 0.000 0.984 185 D CA 1.473 55.556 54.000 0.138 0.000 0.826 185 D CB -0.536 40.363 40.800 0.165 0.000 0.973 185 D HN 0.537 nan 8.370 nan 0.000 0.460 186 Y N 1.782 122.155 120.300 0.122 0.000 2.081 186 Y HA -0.215 4.334 4.550 -0.002 0.000 0.280 186 Y C 1.790 177.786 175.900 0.160 0.000 1.163 186 Y CA 1.757 59.953 58.100 0.159 0.000 1.135 186 Y CB -0.238 38.239 38.460 0.027 0.000 0.970 186 Y HN 0.006 nan 8.280 nan 0.000 0.498 187 E N 0.074 120.280 120.200 0.009 0.000 2.511 187 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 187 E C 1.486 177.993 176.600 -0.155 0.000 1.066 187 E CA 0.491 56.825 56.400 -0.110 0.000 0.871 187 E CB -0.053 29.662 29.700 0.026 0.000 0.863 187 E HN 0.584 nan 8.360 nan 0.000 0.520 188 K N 0.278 120.527 120.400 -0.250 0.000 2.404 188 K HA 0.037 4.356 4.320 -0.002 0.000 0.194 188 K C 0.041 176.231 176.600 -0.683 0.000 1.023 188 K CA 0.285 56.313 56.287 -0.433 0.000 1.094 188 K CB 0.287 32.511 32.500 -0.459 0.000 0.841 188 K HN 0.060 nan 8.250 nan 0.000 0.523 189 H N 0.248 119.300 119.070 -0.031 0.000 2.894 189 H HA 0.252 4.807 4.556 -0.002 0.000 0.368 189 H C -0.151 175.166 175.328 -0.018 0.000 1.181 189 H CA -0.839 55.173 56.048 -0.061 0.000 1.146 189 H CB 2.469 32.133 29.762 -0.164 0.000 1.839 189 H HN -0.104 nan 8.280 nan 0.000 0.557 190 K N 0.541 120.983 120.400 0.071 0.000 2.266 190 K HA 0.194 4.513 4.320 -0.002 0.000 0.209 190 K C -0.165 176.469 176.600 0.057 0.000 1.065 190 K CA 0.319 56.643 56.287 0.063 0.000 0.946 190 K CB 0.586 33.099 32.500 0.021 0.000 1.069 190 K HN 0.210 nan 8.250 nan 0.000 0.472 191 V N 2.827 122.663 119.914 -0.130 0.000 2.406 191 V HA 0.236 4.355 4.120 -0.002 0.000 0.272 191 V C -1.133 174.682 176.094 -0.465 0.000 1.043 191 V CA -0.509 61.668 62.300 -0.205 0.000 0.915 191 V CB 0.509 32.235 31.823 -0.163 0.000 0.988 191 V HN 0.154 nan 8.190 nan 0.000 0.466 192 Y N 2.974 122.988 120.300 -0.477 0.000 2.328 192 Y HA 0.747 5.296 4.550 -0.002 0.000 0.336 192 Y C 0.312 176.061 175.900 -0.253 0.000 0.960 192 Y CA -0.474 57.392 58.100 -0.389 0.000 1.134 192 Y CB 2.054 40.146 38.460 -0.612 0.000 1.166 192 Y HN 0.735 nan 8.280 nan 0.000 0.464 193 A N 2.110 124.969 122.820 0.065 0.000 2.449 193 A HA 0.787 5.105 4.320 -0.002 0.000 0.302 193 A C -1.010 176.534 177.584 -0.066 0.000 1.048 193 A CA -0.766 51.272 52.037 0.003 0.000 0.708 193 A CB 0.510 19.468 19.000 -0.069 0.000 1.274 193 A HN 0.929 nan 8.150 nan 0.000 0.410 194 c N 0.834 119.249 118.600 -0.307 0.000 2.417 194 c HA 0.867 5.436 4.570 -0.002 0.000 0.324 194 c C -0.353 173.523 174.090 -0.357 0.000 1.240 194 c CA -0.666 55.295 56.329 -0.613 0.000 1.632 194 c CB 0.753 42.573 42.510 -1.151 0.000 2.241 194 c HN 0.961 nan 8.230 nan 0.000 0.499 195 E N 2.239 122.252 120.200 -0.311 0.000 2.176 195 E HA 0.626 4.975 4.350 -0.002 0.000 0.267 195 E C -1.527 174.950 176.600 -0.204 0.000 0.893 195 E CA -0.397 55.879 56.400 -0.207 0.000 0.761 195 E CB 1.927 31.538 29.700 -0.147 0.000 1.133 195 E HN 0.715 nan 8.360 nan 0.000 0.409 196 V N 3.873 123.681 119.914 -0.177 0.000 2.448 196 V HA 0.332 4.451 4.120 -0.002 0.000 0.295 196 V C -0.294 175.729 176.094 -0.120 0.000 1.025 196 V CA -0.553 61.646 62.300 -0.169 0.000 0.859 196 V CB 1.937 33.644 31.823 -0.192 0.000 0.988 196 V HN 0.729 nan 8.190 nan 0.000 0.431 197 T N 4.996 119.489 114.554 -0.102 0.000 2.770 197 T HA 0.505 4.854 4.350 -0.002 0.000 0.283 197 T C -0.751 173.923 174.700 -0.044 0.000 0.988 197 T CA -0.275 61.783 62.100 -0.070 0.000 0.957 197 T CB 0.319 69.145 68.868 -0.070 0.000 0.930 197 T HN 0.748 nan 8.240 nan 0.000 0.443 198 H N 1.943 120.935 119.070 -0.129 0.000 2.996 198 H HA 0.217 4.771 4.556 -0.002 0.000 0.368 198 H C 0.300 175.588 175.328 -0.066 0.000 1.185 198 H CA -0.504 55.467 56.048 -0.129 0.000 1.160 198 H CB 1.913 31.558 29.762 -0.195 0.000 1.820 198 H HN 0.561 nan 8.280 nan 0.000 0.547 199 Q N 2.006 121.399 119.800 -0.678 0.000 2.364 199 Q HA -0.043 4.296 4.340 -0.002 0.000 0.209 199 Q C 1.701 177.649 176.000 -0.088 0.000 0.977 199 Q CA 1.385 56.994 55.803 -0.324 0.000 0.885 199 Q CB 0.212 28.754 28.738 -0.327 0.000 0.941 199 Q HN 0.767 nan 8.270 nan 0.000 0.464 200 G N -0.379 108.507 108.800 0.142 0.000 2.813 200 G HA2 0.095 4.054 3.960 -0.002 0.000 0.209 200 G HA3 0.095 4.054 3.960 -0.002 0.000 0.209 200 G C 0.317 175.307 174.900 0.150 0.000 1.150 200 G CA -0.130 45.114 45.100 0.241 0.000 0.785 200 G HN 0.084 nan 8.290 nan 0.000 0.535 201 L N 1.140 122.435 121.223 0.120 0.000 2.325 201 L HA 0.226 4.565 4.340 -0.002 0.000 0.279 201 L C 1.914 178.793 176.870 0.015 0.000 1.054 201 L CA -0.473 54.395 54.840 0.048 0.000 0.804 201 L CB 1.924 43.999 42.059 0.026 0.000 1.200 201 L HN 0.183 nan 8.230 nan 0.000 0.436 202 S N 0.109 115.811 115.700 0.004 0.000 2.423 202 S HA -0.029 4.440 4.470 -0.002 0.000 0.231 202 S C 0.672 175.264 174.600 -0.014 0.000 1.014 202 S CA 0.535 58.733 58.200 -0.004 0.000 0.965 202 S CB -0.133 63.064 63.200 -0.004 0.000 0.785 202 S HN 0.776 nan 8.310 nan 0.000 0.495 203 S N -0.348 115.339 115.700 -0.021 0.000 2.661 203 S HA 0.634 5.103 4.470 -0.002 0.000 0.268 203 S C -3.541 171.036 174.600 -0.039 0.000 1.162 203 S CA -1.530 56.652 58.200 -0.029 0.000 0.817 203 S CB 0.353 63.536 63.200 -0.029 0.000 1.141 203 S HN 0.051 nan 8.310 nan 0.000 0.477 204 P HA 0.375 nan 4.420 nan 0.000 0.268 204 P C -1.128 176.130 177.300 -0.069 0.000 1.204 204 P CA -0.283 62.780 63.100 -0.061 0.000 0.768 204 P CB 0.477 32.138 31.700 -0.064 0.000 0.842 205 V N 3.875 123.737 119.914 -0.086 0.000 2.483 205 V HA 0.349 4.468 4.120 -0.002 0.000 0.295 205 V C 0.226 176.249 176.094 -0.117 0.000 1.035 205 V CA -0.079 62.163 62.300 -0.097 0.000 0.896 205 V CB 1.885 33.643 31.823 -0.107 0.000 0.986 205 V HN 0.521 nan 8.190 nan 0.000 0.447 206 T N 5.025 119.515 114.554 -0.107 0.000 2.797 206 T HA 0.572 4.921 4.350 -0.002 0.000 0.279 206 T C -0.517 174.117 174.700 -0.108 0.000 0.991 206 T CA -0.711 61.320 62.100 -0.115 0.000 0.979 206 T CB 1.450 70.261 68.868 -0.094 0.000 0.943 206 T HN 0.447 nan 8.240 nan 0.000 0.444 207 K N 1.953 122.282 120.400 -0.118 0.000 2.270 207 K HA 0.767 5.085 4.320 -0.002 0.000 0.255 207 K C -0.548 176.036 176.600 -0.026 0.000 0.936 207 K CA -0.545 55.694 56.287 -0.080 0.000 0.809 207 K CB 1.648 34.082 32.500 -0.109 0.000 1.131 207 K HN 0.763 nan 8.250 nan 0.000 0.427 208 S N 1.101 116.818 115.700 0.029 0.000 2.625 208 S HA 0.816 5.285 4.470 -0.002 0.000 0.271 208 S C -1.306 173.397 174.600 0.171 0.000 1.161 208 S CA -1.051 57.182 58.200 0.056 0.000 0.820 208 S CB 0.767 63.947 63.200 -0.033 0.000 1.137 208 S HN 0.457 nan 8.310 nan 0.000 0.470 209 F N -0.715 119.317 119.950 0.137 0.000 2.599 209 F HA 0.695 5.221 4.527 -0.002 0.000 0.311 209 F C -1.028 174.874 175.800 0.170 0.000 1.076 209 F CA -1.110 56.970 58.000 0.133 0.000 0.937 209 F CB 0.991 40.075 39.000 0.139 0.000 1.282 209 F HN 0.655 nan 8.300 nan 0.000 0.460 210 N N 1.628 120.497 118.700 0.282 0.000 2.455 210 N HA 0.244 4.982 4.740 -0.002 0.000 0.280 210 N C -0.798 174.951 175.510 0.398 0.000 1.055 210 N CA -0.992 52.184 53.050 0.211 0.000 0.961 210 N CB 1.227 39.794 38.487 0.133 0.000 1.121 210 N HN 0.566 nan 8.380 nan 0.000 0.476 211 R N 2.293 123.002 120.500 0.348 0.000 2.561 211 R HA -0.056 4.282 4.340 -0.002 0.000 0.347 211 R C 0.595 177.026 176.300 0.218 0.000 0.916 211 R CA 0.669 56.977 56.100 0.346 0.000 1.063 211 R CB -0.712 29.637 30.300 0.082 0.000 0.916 211 R HN 0.940 nan 8.270 nan 0.000 0.410 212 G N 3.527 112.461 108.800 0.223 0.000 2.249 212 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.273 212 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.273 212 G C -0.162 174.807 174.900 0.114 0.000 1.036 212 G CA 0.628 45.809 45.100 0.135 0.000 0.824 212 G HN 0.914 nan 8.290 nan 0.000 0.504 213 E N 0.000 120.286 120.200 0.143 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.467 56.400 0.112 0.000 0.976 213 E CB 0.000 29.750 29.700 0.083 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440