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 3knk_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N -1.304 119.919 121.223 -0.000 0.000 2.464 6 L HA 0.836 5.176 4.340 0.000 0.000 0.264 6 L C 0.780 177.650 176.870 -0.000 0.000 1.062 6 L CA -0.793 54.047 54.840 -0.000 0.000 0.935 6 L CB 0.967 43.025 42.059 -0.000 0.000 1.603 6 L HN 0.338 nan 8.230 nan 0.000 0.528 7 R N 0.027 120.526 120.500 -0.000 0.000 2.243 7 R HA 0.280 4.620 4.340 0.000 0.000 0.193 7 R C -1.940 174.360 176.300 -0.000 0.000 0.933 7 R CA -0.142 55.957 56.100 -0.000 0.000 1.105 7 R CB -0.761 29.539 30.300 -0.000 0.000 1.169 7 R HN 0.553 nan 8.270 nan 0.000 0.599 8 P HA 0.167 nan 4.420 nan 0.000 0.226 8 P C -1.356 175.943 177.300 -0.000 0.000 1.783 8 P CA 0.412 63.512 63.100 -0.000 0.000 0.980 8 P CB -0.678 31.021 31.700 -0.000 0.000 1.967 9 N N -0.617 118.083 118.700 -0.000 0.000 2.259 9 N HA 0.028 4.768 4.740 0.000 0.000 0.321 9 N C -1.528 173.982 175.510 -0.000 0.000 0.912 9 N CA -0.281 52.769 53.050 -0.000 0.000 0.627 9 N CB -1.194 37.293 38.487 -0.000 0.000 2.191 9 N HN -0.138 nan 8.380 nan 0.000 0.910 10 P HA -0.086 nan 4.420 nan 0.000 0.219 10 P C 0.841 178.141 177.300 -0.000 0.000 1.158 10 P CA 2.193 65.293 63.100 -0.000 0.000 0.895 10 P CB -0.689 31.011 31.700 -0.000 0.000 0.792 11 G N 0.308 109.108 108.800 -0.000 0.000 2.805 11 G HA2 -0.069 3.891 3.960 0.000 0.000 0.342 11 G HA3 -0.069 3.891 3.960 0.000 0.000 0.342 11 G C 0.316 175.216 174.900 -0.000 0.000 0.140 11 G CA -0.019 45.081 45.100 -0.000 0.000 1.233 11 G HN 0.547 nan 8.290 nan 0.000 0.490 12 A N 3.329 126.149 122.820 0.000 0.000 2.572 12 A HA 0.222 4.542 4.320 0.000 0.000 0.256 12 A C 1.232 178.816 177.584 0.000 0.000 1.041 12 A CA 0.729 52.767 52.037 0.000 0.000 0.790 12 A CB -0.123 18.877 19.000 0.000 0.000 0.947 12 A HN 1.280 nan 8.150 nan 0.000 0.518 13 N N 2.831 121.531 118.700 0.000 0.000 2.290 13 N HA 0.132 4.872 4.740 0.000 0.000 0.269 13 N C 0.599 176.109 175.510 0.000 0.000 1.295 13 N CA -0.072 52.978 53.050 0.000 0.000 0.932 13 N CB 0.298 38.785 38.487 0.000 0.000 1.128 13 N HN 0.669 nan 8.380 nan 0.000 0.532 14 K N -0.306 120.094 120.400 0.000 0.000 1.986 14 K HA -0.313 4.007 4.320 0.000 0.000 0.108 14 K C 0.003 176.604 176.600 0.001 0.000 1.060 14 K CA 1.950 58.238 56.287 0.001 0.000 0.493 14 K CB -0.758 31.742 32.500 0.001 0.000 0.546 14 K HN 0.631 nan 8.250 nan 0.000 0.981 15 R N 2.284 122.785 120.500 0.001 0.000 2.870 15 R HA 0.060 4.400 4.340 0.000 0.000 0.254 15 R C 1.214 177.515 176.300 0.002 0.000 1.392 15 R CA -0.082 56.019 56.100 0.002 0.000 1.322 15 R CB 0.401 30.702 30.300 0.002 0.000 1.205 15 R HN 0.366 nan 8.270 nan 0.000 0.597 16 R N 1.198 121.699 120.500 0.002 0.000 2.128 16 R HA 0.026 4.366 4.340 0.000 0.000 0.211 16 R C 0.851 177.152 176.300 0.002 0.000 1.067 16 R CA 0.301 56.402 56.100 0.002 0.000 1.010 16 R CB -0.153 30.148 30.300 0.001 0.000 0.922 16 R HN 0.228 nan 8.270 nan 0.000 0.457 17 K N 0.963 121.365 120.400 0.002 0.000 3.017 17 K HA -0.302 4.018 4.320 0.000 0.000 0.246 17 K C 0.549 177.152 176.600 0.004 0.000 0.862 17 K CA 0.577 56.866 56.287 0.003 0.000 0.631 17 K CB -0.382 32.120 32.500 0.004 0.000 1.358 17 K HN 0.316 nan 8.250 nan 0.000 0.484 18 R N 0.106 120.608 120.500 0.004 0.000 2.153 18 R HA -0.163 4.177 4.340 0.000 0.000 0.252 18 R C 0.736 177.040 176.300 0.005 0.000 1.158 18 R CA 1.657 57.759 56.100 0.004 0.000 0.975 18 R CB -0.821 29.480 30.300 0.003 0.000 0.871 18 R HN 0.361 nan 8.270 nan 0.000 0.450 19 V N 1.059 120.976 119.914 0.005 0.000 2.954 19 V HA -0.115 4.005 4.120 0.000 0.000 0.254 19 V C 1.290 177.390 176.094 0.009 0.000 0.947 19 V CA 0.526 62.830 62.300 0.006 0.000 1.154 19 V CB -1.524 30.302 31.823 0.005 0.000 0.870 19 V HN 0.267 nan 8.190 nan 0.000 0.470 20 G N 4.173 112.978 108.800 0.010 0.000 2.525 20 G HA2 0.288 4.248 3.960 0.000 0.000 0.276 20 G HA3 0.288 4.248 3.960 0.000 0.000 0.276 20 G C 0.102 175.012 174.900 0.017 0.000 1.388 20 G CA -0.842 44.266 45.100 0.012 0.000 1.050 20 G HN 0.705 nan 8.290 nan 0.000 0.520 21 R N -0.254 120.259 120.500 0.021 0.000 2.229 21 R HA 0.400 4.740 4.340 0.000 0.000 0.328 21 R C -0.202 176.114 176.300 0.027 0.000 1.009 21 R CA -0.174 55.943 56.100 0.028 0.000 0.864 21 R CB 0.997 31.321 30.300 0.039 0.000 1.085 21 R HN 0.504 nan 8.270 nan 0.000 0.453 22 G N 5.809 114.624 108.800 0.026 0.000 2.716 22 G HA2 0.394 4.354 3.960 0.000 0.000 0.333 22 G HA3 0.394 4.354 3.960 0.000 0.000 0.333 22 G C -2.510 172.407 174.900 0.029 0.000 1.168 22 G CA -0.985 44.129 45.100 0.024 0.000 1.064 22 G HN 0.376 nan 8.290 nan 0.000 0.479 23 P HA 0.590 nan 4.420 nan 0.000 0.288 23 P C 0.326 177.642 177.300 0.026 0.000 1.267 23 P CA -0.106 63.013 63.100 0.032 0.000 0.815 23 P CB 1.771 33.494 31.700 0.038 0.000 0.989 24 G N 0.650 109.465 108.800 0.024 0.000 2.766 24 G HA2 0.332 4.292 3.960 0.000 0.000 0.208 24 G HA3 0.332 4.292 3.960 0.000 0.000 0.208 24 G C -0.560 174.353 174.900 0.021 0.000 0.991 24 G CA -0.179 44.932 45.100 0.019 0.000 1.212 24 G HN 0.939 nan 8.290 nan 0.000 0.617 25 S N -1.376 114.338 115.700 0.023 0.000 2.714 25 S HA 0.573 5.043 4.470 0.000 0.000 0.297 25 S C 1.231 175.850 174.600 0.033 0.000 0.993 25 S CA 0.299 58.517 58.200 0.030 0.000 0.844 25 S CB 0.897 64.121 63.200 0.041 0.000 1.043 25 S HN 1.905 nan 8.310 nan 0.000 0.457 26 G N 0.379 109.198 108.800 0.031 0.000 2.743 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.222 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.222 26 G C 0.405 175.316 174.900 0.019 0.000 1.085 26 G CA 1.552 46.663 45.100 0.019 0.000 0.716 26 G HN 1.094 nan 8.290 nan 0.000 0.604 27 H N -2.638 116.434 119.070 0.003 0.000 2.966 27 H HA 0.488 5.044 4.556 0.000 0.000 0.347 27 H C 0.650 175.980 175.328 0.003 0.000 1.048 27 H CA 0.171 56.221 56.048 0.002 0.000 1.295 27 H CB 1.392 31.155 29.762 0.002 0.000 1.744 27 H HN 0.282 nan 8.280 nan 0.000 0.513 28 G N 3.730 112.650 108.800 0.200 0.000 4.013 28 G HA2 -0.236 3.724 3.960 0.000 0.000 0.255 28 G HA3 -0.236 3.724 3.960 0.000 0.000 0.255 28 G C -0.917 174.015 174.900 0.053 0.000 1.765 28 G CA -0.213 44.978 45.100 0.153 0.000 1.396 28 G HN 0.477 nan 8.290 nan 0.000 0.605 29 K N 2.551 122.978 120.400 0.046 0.000 2.562 29 K HA 0.645 4.965 4.320 0.000 0.000 0.206 29 K C 0.519 177.132 176.600 0.021 0.000 1.033 29 K CA 0.257 56.561 56.287 0.029 0.000 1.029 29 K CB 1.165 33.690 32.500 0.041 0.000 1.393 29 K HN 0.544 nan 8.250 nan 0.000 0.539 30 T N -0.367 114.189 114.554 0.004 0.000 4.893 30 T HA 0.171 4.521 4.350 0.000 0.000 0.358 30 T C 1.798 176.499 174.700 0.003 0.000 1.100 30 T CA 0.024 62.123 62.100 -0.001 0.000 0.912 30 T CB -0.054 68.800 68.868 -0.023 0.000 1.794 30 T HN 0.403 nan 8.240 nan 0.000 0.457 31 A N 1.542 124.360 122.820 -0.003 0.000 2.428 31 A HA -0.322 3.998 4.320 0.000 0.000 0.232 31 A C 2.512 180.100 177.584 0.007 0.000 1.624 31 A CA 4.280 56.317 52.037 0.001 0.000 0.985 31 A CB -2.178 16.820 19.000 -0.004 0.000 0.733 31 A HN 1.070 nan 8.150 nan 0.000 0.525 32 T N -2.795 111.764 114.554 0.007 0.000 2.602 32 T HA -0.224 4.126 4.350 0.000 0.000 0.264 32 T C 0.968 175.685 174.700 0.028 0.000 1.085 32 T CA 2.457 64.567 62.100 0.016 0.000 1.164 32 T CB -0.314 68.563 68.868 0.015 0.000 0.860 32 T HN 1.781 nan 8.240 nan 0.000 0.442 33 R N 0.186 120.705 120.500 0.033 0.000 1.490 33 R HA 0.140 4.480 4.340 0.000 0.000 0.422 33 R C 0.170 176.519 176.300 0.082 0.000 1.172 33 R CA 0.803 56.932 56.100 0.049 0.000 0.585 33 R CB -1.459 28.869 30.300 0.048 0.000 2.337 33 R HN 1.072 nan 8.270 nan 0.000 0.522 34 G N 5.041 113.883 108.800 0.070 0.000 2.905 34 G HA2 0.078 4.038 3.960 0.000 0.000 0.331 34 G HA3 0.078 4.038 3.960 0.000 0.000 0.331 34 G C 0.084 175.100 174.900 0.193 0.000 0.230 34 G CA 1.701 46.849 45.100 0.079 0.000 1.220 34 G HN 0.938 nan 8.290 nan 0.000 0.296 35 H N -0.264 118.808 119.070 0.004 0.000 3.000 35 H HA -0.144 4.412 4.556 0.000 0.000 0.196 35 H C 1.115 176.444 175.328 0.002 0.000 1.164 35 H CA -0.019 56.031 56.048 0.004 0.000 0.897 35 H CB -0.565 29.200 29.762 0.005 0.000 1.753 35 H HN 0.753 nan 8.280 nan 0.000 0.309 36 K N -1.234 119.272 120.400 0.177 0.000 1.941 36 K HA -0.251 4.069 4.320 0.000 0.000 0.187 36 K C 1.040 177.669 176.600 0.048 0.000 1.490 36 K CA 3.304 59.643 56.287 0.087 0.000 0.446 36 K CB -1.769 30.771 32.500 0.067 0.000 0.688 36 K HN 1.500 nan 8.250 nan 0.000 0.803 37 G N -0.158 108.660 108.800 0.030 0.000 2.195 37 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 37 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 37 G C 0.339 175.246 174.900 0.010 0.000 0.984 37 G CA 1.942 47.050 45.100 0.014 0.000 0.633 37 G HN 0.772 nan 8.290 nan 0.000 0.525 38 Q N -2.377 117.432 119.800 0.015 0.000 2.078 38 Q HA 0.776 5.116 4.340 0.000 0.000 0.183 38 Q C 0.240 176.246 176.000 0.009 0.000 0.636 38 Q CA -0.466 55.343 55.803 0.010 0.000 0.587 38 Q CB 0.726 29.471 28.738 0.011 0.000 2.225 38 Q HN 0.131 nan 8.270 nan 0.000 0.274 39 K N -0.388 120.018 120.400 0.010 0.000 2.428 39 K HA 0.277 4.597 4.320 0.000 0.000 0.279 39 K C -0.680 175.925 176.600 0.008 0.000 1.041 39 K CA -0.346 55.945 56.287 0.007 0.000 0.887 39 K CB 1.625 34.127 32.500 0.003 0.000 1.535 39 K HN 0.449 nan 8.250 nan 0.000 0.417 40 S N 0.786 116.488 115.700 0.004 0.000 3.405 40 S HA -0.207 4.263 4.470 0.000 0.000 0.378 40 S C -0.651 173.953 174.600 0.008 0.000 1.012 40 S CA 1.143 59.345 58.200 0.003 0.000 1.144 40 S CB -0.634 62.566 63.200 -0.000 0.000 0.903 40 S HN 0.302 nan 8.310 nan 0.000 0.470 41 R N 0.066 120.572 120.500 0.010 0.000 2.797 41 R HA 0.379 4.719 4.340 0.000 0.000 0.274 41 R C 0.289 176.595 176.300 0.010 0.000 1.652 41 R CA 0.362 56.470 56.100 0.013 0.000 1.175 41 R CB 0.845 31.161 30.300 0.026 0.000 1.283 41 R HN 0.380 nan 8.270 nan 0.000 0.513 42 S N -0.995 114.708 115.700 0.005 0.000 5.659 42 S HA 0.050 4.520 4.470 0.000 0.000 0.135 42 S C 0.978 175.578 174.600 0.001 0.000 1.128 42 S CA 0.287 58.489 58.200 0.004 0.000 1.392 42 S CB 0.338 63.540 63.200 0.004 0.000 1.926 42 S HN 0.418 nan 8.310 nan 0.000 0.537 43 G N 1.321 110.122 108.800 0.001 0.000 4.250 43 G HA2 0.632 4.592 3.960 0.000 0.000 0.295 43 G HA3 0.632 4.592 3.960 0.000 0.000 0.295 43 G C 0.572 175.472 174.900 0.001 0.000 1.081 43 G CA 0.241 45.341 45.100 0.000 0.000 0.854 43 G HN 1.469 nan 8.290 nan 0.000 0.524 44 G N -0.651 108.149 108.800 -0.000 0.000 2.612 44 G HA2 0.127 4.087 3.960 0.000 0.000 0.686 44 G HA3 0.127 4.087 3.960 0.000 0.000 0.686 44 G C -1.053 173.851 174.900 0.006 0.000 1.274 44 G CA -0.271 44.831 45.100 0.002 0.000 0.849 44 G HN 0.868 nan 8.290 nan 0.000 0.595 45 L N -1.041 120.189 121.223 0.012 0.000 2.170 45 L HA 0.843 5.183 4.340 0.000 0.000 0.247 45 L C 1.527 178.416 176.870 0.031 0.000 1.078 45 L CA -0.672 54.177 54.840 0.015 0.000 0.936 45 L CB 1.612 43.681 42.059 0.017 0.000 1.528 45 L HN 0.701 nan 8.230 nan 0.000 0.455 46 K N -0.515 119.907 120.400 0.036 0.000 2.116 46 K HA 0.038 4.358 4.320 0.000 0.000 0.203 46 K C 0.350 177.042 176.600 0.154 0.000 1.052 46 K CA 1.760 58.094 56.287 0.078 0.000 0.952 46 K CB 0.158 32.667 32.500 0.014 0.000 0.729 46 K HN 0.658 nan 8.250 nan 0.000 0.446 47 D N -3.077 117.395 120.400 0.120 0.000 2.192 47 D HA -0.001 4.639 4.640 0.000 0.000 0.054 47 D C -1.622 174.720 176.300 0.069 0.000 1.440 47 D CA 0.310 54.377 54.000 0.112 0.000 1.003 47 D CB -0.481 40.428 40.800 0.180 0.000 2.941 47 D HN 0.043 nan 8.370 nan 0.000 0.201 48 P HA 0.235 nan 4.420 nan 0.000 0.210 48 P C 0.713 178.060 177.300 0.078 0.000 1.173 48 P CA 0.558 63.721 63.100 0.104 0.000 0.898 48 P CB 1.295 33.038 31.700 0.072 0.000 0.758 49 R N -0.105 120.417 120.500 0.038 0.000 3.844 49 R HA -0.251 4.089 4.340 0.000 0.000 0.414 49 R C 1.743 178.042 176.300 -0.001 0.000 0.248 49 R CA 2.559 58.662 56.100 0.005 0.000 1.320 49 R CB -1.872 28.416 30.300 -0.020 0.000 0.937 49 R HN 0.376 nan 8.270 nan 0.000 0.585 50 R N 1.456 121.919 120.500 -0.062 0.000 2.423 50 R HA 0.287 4.627 4.340 0.000 0.000 0.248 50 R C -0.086 176.180 176.300 -0.057 0.000 1.019 50 R CA 0.516 56.545 56.100 -0.117 0.000 1.119 50 R CB 0.214 30.352 30.300 -0.270 0.000 1.176 50 R HN 0.067 nan 8.270 nan 0.000 0.526 51 F N 0.565 120.515 119.950 0.001 0.000 2.790 51 F HA 0.477 5.004 4.527 0.000 0.000 0.337 51 F C -0.263 175.538 175.800 0.002 0.000 1.163 51 F CA -1.455 56.545 58.000 0.001 0.000 0.997 51 F CB 1.377 40.377 39.000 0.000 0.000 1.437 51 F HN 0.013 nan 8.300 nan 0.000 0.512 52 E N -0.250 120.038 120.200 0.147 0.000 8.964 52 E HA 0.107 4.457 4.350 0.000 0.000 0.468 52 E C 0.461 177.042 176.600 -0.033 0.000 1.286 52 E CA 1.433 57.799 56.400 -0.058 0.000 2.235 52 E CB -1.295 28.386 29.700 -0.031 0.000 1.018 52 E HN 1.177 nan 8.360 nan 0.000 0.273 53 G N -0.625 108.132 108.800 -0.073 0.000 2.436 53 G HA2 0.136 4.096 3.960 0.000 0.000 0.204 53 G HA3 0.136 4.096 3.960 0.000 0.000 0.204 53 G C 1.043 175.896 174.900 -0.078 0.000 1.026 53 G CA 0.843 45.915 45.100 -0.048 0.000 0.658 53 G HN 1.904 nan 8.290 nan 0.000 0.499 54 G N -0.003 108.728 108.800 -0.116 0.000 2.132 54 G HA2 -0.237 3.723 3.960 0.000 0.000 0.234 54 G HA3 -0.237 3.723 3.960 0.000 0.000 0.234 54 G C 0.832 175.691 174.900 -0.069 0.000 0.989 54 G CA 1.383 46.400 45.100 -0.139 0.000 0.676 54 G HN 0.900 nan 8.290 nan 0.000 0.522 55 R N 0.071 120.547 120.500 -0.040 0.000 2.094 55 R HA 0.295 4.635 4.340 0.000 0.000 0.214 55 R C 1.277 177.581 176.300 0.008 0.000 1.174 55 R CA 1.682 57.776 56.100 -0.010 0.000 0.919 55 R CB -0.115 30.186 30.300 0.001 0.000 0.795 55 R HN 0.397 nan 8.270 nan 0.000 0.465 56 S N -0.728 114.989 115.700 0.030 0.000 2.883 56 S HA 0.036 4.506 4.470 0.000 0.000 0.227 56 S C -0.726 173.913 174.600 0.065 0.000 0.779 56 S CA 0.292 58.518 58.200 0.044 0.000 1.232 56 S CB 0.298 63.515 63.200 0.029 0.000 1.314 56 S HN 0.826 nan 8.310 nan 0.000 0.554 57 T N 0.424 115.033 114.554 0.092 0.000 0.664 57 T HA -0.303 4.047 4.350 0.000 0.000 0.760 57 T C 0.779 175.517 174.700 0.063 0.000 0.985 57 T CA 1.800 63.966 62.100 0.109 0.000 3.980 57 T CB -1.342 67.613 68.868 0.144 0.000 2.256 57 T HN 0.365 nan 8.240 nan 0.000 0.402 58 T N 0.343 114.927 114.554 0.051 0.000 3.040 58 T HA 0.388 4.738 4.350 0.000 0.000 0.266 58 T C 1.823 176.536 174.700 0.023 0.000 1.005 58 T CA 0.300 62.419 62.100 0.031 0.000 0.906 58 T CB 0.042 68.924 68.868 0.024 0.000 1.082 58 T HN 0.556 nan 8.240 nan 0.000 0.531 59 L N 1.447 122.686 121.223 0.027 0.000 2.270 59 L HA -0.099 4.241 4.340 0.000 0.000 0.217 59 L C 2.272 179.152 176.870 0.016 0.000 1.107 59 L CA 1.343 56.193 54.840 0.017 0.000 0.772 59 L CB -0.595 41.478 42.059 0.024 0.000 0.902 59 L HN 0.315 nan 8.230 nan 0.000 0.439 60 M N -0.530 119.082 119.600 0.021 0.000 2.146 60 M HA -0.242 4.238 4.480 0.000 0.000 0.256 60 M C 0.619 176.926 176.300 0.012 0.000 1.075 60 M CA 1.046 56.356 55.300 0.017 0.000 1.082 60 M CB -0.746 31.865 32.600 0.018 0.000 1.355 60 M HN 0.244 nan 8.290 nan 0.000 0.402 61 R N 1.580 122.086 120.500 0.010 0.000 2.619 61 R HA 0.176 4.516 4.340 0.000 0.000 0.268 61 R C -0.291 176.012 176.300 0.005 0.000 0.990 61 R CA 0.087 56.191 56.100 0.007 0.000 1.092 61 R CB -0.356 29.947 30.300 0.005 0.000 0.935 61 R HN 0.289 nan 8.270 nan 0.000 0.415 62 L N 3.902 125.127 121.223 0.004 0.000 2.305 62 L HA 0.411 4.751 4.340 0.000 0.000 0.281 62 L C -1.723 175.149 176.870 0.002 0.000 1.085 62 L CA -1.673 53.169 54.840 0.004 0.000 0.813 62 L CB 0.998 43.059 42.059 0.004 0.000 1.157 62 L HN 0.660 nan 8.230 nan 0.000 0.436 63 P HA 0.112 nan 4.420 nan 0.000 0.219 63 P C -0.091 177.209 177.300 -0.000 0.000 1.847 63 P CA -0.425 62.675 63.100 -0.001 0.000 1.059 63 P CB 0.670 32.368 31.700 -0.002 0.000 1.900 64 K N 2.856 123.256 120.400 0.000 0.000 2.097 64 K HA -0.106 4.214 4.320 0.000 0.000 0.206 64 K C 0.813 177.413 176.600 0.000 0.000 1.049 64 K CA 0.707 56.995 56.287 0.001 0.000 0.933 64 K CB -0.010 32.491 32.500 0.001 0.000 0.717 64 K HN 0.197 nan 8.250 nan 0.000 0.442 65 R N 1.945 122.445 120.500 -0.000 0.000 4.966 65 R HA -0.016 4.324 4.340 0.000 0.000 0.172 65 R C 0.850 177.149 176.300 -0.001 0.000 2.262 65 R CA 0.065 56.165 56.100 -0.001 0.000 1.794 65 R CB -0.827 29.472 30.300 -0.001 0.000 1.291 65 R HN 0.290 nan 8.270 nan 0.000 0.803 66 G N 0.394 109.194 108.800 -0.001 0.000 2.489 66 G HA2 0.200 4.160 3.960 0.000 0.000 0.271 66 G HA3 0.200 4.160 3.960 0.000 0.000 0.271 66 G C 0.308 175.207 174.900 -0.001 0.000 1.427 66 G CA -0.390 44.709 45.100 -0.001 0.000 1.057 66 G HN 0.500 nan 8.290 nan 0.000 0.532 67 M N -1.589 118.010 119.600 -0.001 0.000 2.465 67 M HA -0.145 4.335 4.480 0.000 0.000 0.203 67 M C -0.587 175.712 176.300 -0.002 0.000 0.578 67 M CA 0.403 55.702 55.300 -0.001 0.000 0.539 67 M CB -1.656 30.944 32.600 0.000 0.000 1.704 67 M HN 0.459 nan 8.290 nan 0.000 0.872 68 Q N 1.318 121.116 119.800 -0.003 0.000 2.644 68 Q HA 0.670 5.010 4.340 0.000 0.000 0.245 68 Q C 0.639 176.636 176.000 -0.006 0.000 1.064 68 Q CA 0.105 55.905 55.803 -0.005 0.000 0.860 68 Q CB 1.177 29.912 28.738 -0.006 0.000 1.145 68 Q HN 0.906 nan 8.270 nan 0.000 0.515 69 G N 1.353 110.149 108.800 -0.006 0.000 3.222 69 G HA2 -0.276 3.684 3.960 0.000 0.000 0.685 69 G HA3 -0.276 3.684 3.960 0.000 0.000 0.685 69 G C -0.433 174.464 174.900 -0.006 0.000 1.498 69 G CA -0.403 44.693 45.100 -0.007 0.000 1.195 69 G HN 0.459 nan 8.290 nan 0.000 0.602 70 Q N -0.309 119.487 119.800 -0.007 0.000 2.796 70 Q HA 0.705 5.045 4.340 0.000 0.000 0.178 70 Q C 1.948 177.944 176.000 -0.007 0.000 1.063 70 Q CA 0.429 56.228 55.803 -0.006 0.000 0.848 70 Q CB 0.917 29.652 28.738 -0.006 0.000 3.016 70 Q HN 1.347 nan 8.270 nan 0.000 0.413 71 V N 0.213 120.123 119.914 -0.006 0.000 2.256 71 V HA -0.017 4.103 4.120 0.000 0.000 0.240 71 V C -1.102 174.987 176.094 -0.009 0.000 1.036 71 V CA 1.270 63.566 62.300 -0.007 0.000 1.008 71 V CB -1.498 30.321 31.823 -0.006 0.000 0.648 71 V HN 0.798 nan 8.190 nan 0.000 0.453 72 P HA 0.142 nan 4.420 nan 0.000 0.217 72 P C 0.799 178.091 177.300 -0.013 0.000 1.148 72 P CA 1.766 64.859 63.100 -0.011 0.000 0.834 72 P CB -0.551 31.142 31.700 -0.011 0.000 0.783 73 G N -0.489 108.303 108.800 -0.012 0.000 2.526 73 G HA2 -0.127 3.833 3.960 0.000 0.000 0.250 73 G HA3 -0.127 3.833 3.960 0.000 0.000 0.250 73 G C -0.614 174.276 174.900 -0.016 0.000 1.289 73 G CA -0.359 44.733 45.100 -0.014 0.000 0.947 73 G HN 0.520 nan 8.290 nan 0.000 0.517 74 E N -0.784 119.405 120.200 -0.018 0.000 2.516 74 E HA 0.225 4.575 4.350 0.000 0.000 0.270 74 E C -0.280 176.305 176.600 -0.025 0.000 1.130 74 E CA 0.148 56.536 56.400 -0.020 0.000 1.023 74 E CB 0.414 30.100 29.700 -0.023 0.000 1.004 74 E HN 0.560 nan 8.360 nan 0.000 0.463 75 I N 0.927 121.480 120.570 -0.028 0.000 2.648 75 I HA 0.162 4.332 4.170 0.000 0.000 0.304 75 I C -0.091 175.996 176.117 -0.050 0.000 1.009 75 I CA -0.925 60.356 61.300 -0.033 0.000 1.114 75 I CB 1.709 39.694 38.000 -0.024 0.000 1.293 75 I HN 0.489 nan 8.210 nan 0.000 0.449 76 K N 5.502 125.867 120.400 -0.059 0.000 2.228 76 K HA 0.269 4.589 4.320 0.000 0.000 0.284 76 K C -0.629 175.914 176.600 -0.096 0.000 1.088 76 K CA -0.090 56.144 56.287 -0.089 0.000 0.941 76 K CB -0.101 32.347 32.500 -0.087 0.000 1.158 76 K HN 0.549 nan 8.250 nan 0.000 0.438 77 R N 3.262 123.696 120.500 -0.110 0.000 2.561 77 R HA 0.489 4.829 4.340 0.000 0.000 0.297 77 R C -2.463 173.739 176.300 -0.163 0.000 0.969 77 R CA -1.931 54.109 56.100 -0.099 0.000 0.879 77 R CB 0.934 31.208 30.300 -0.044 0.000 1.178 77 R HN 0.235 nan 8.270 nan 0.000 0.445 78 P HA -0.001 nan 4.420 nan 0.000 0.262 78 P C -0.783 176.389 177.300 -0.214 0.000 1.455 78 P CA -0.102 62.857 63.100 -0.235 0.000 1.217 78 P CB 0.109 31.774 31.700 -0.059 0.000 1.625 79 R N 2.191 122.598 120.500 -0.155 0.000 2.784 79 R HA 0.268 4.608 4.340 0.000 0.000 0.266 79 R C -0.513 175.728 176.300 -0.098 0.000 1.044 79 R CA 0.063 56.129 56.100 -0.056 0.000 1.151 79 R CB -0.090 30.196 30.300 -0.022 0.000 1.037 79 R HN 0.236 nan 8.270 nan 0.000 0.478 80 Y N -0.865 119.456 120.300 0.034 0.000 2.524 80 Y HA 0.307 4.857 4.550 0.000 0.000 0.344 80 Y C -0.142 175.760 175.900 0.003 0.000 1.012 80 Y CA -0.804 57.303 58.100 0.012 0.000 1.068 80 Y CB 2.442 40.910 38.460 0.014 0.000 1.249 80 Y HN 0.573 nan 8.280 nan 0.000 0.468 81 Q N 1.701 121.604 119.800 0.171 0.000 2.275 81 Q HA 0.572 4.912 4.340 0.000 0.000 0.266 81 Q C -0.954 175.087 176.000 0.069 0.000 1.002 81 Q CA -0.610 55.248 55.803 0.090 0.000 0.761 81 Q CB 1.674 30.443 28.738 0.052 0.000 1.255 81 Q HN 0.966 nan 8.270 nan 0.000 0.446 82 G N 1.228 110.054 108.800 0.043 0.000 2.488 82 G HA2 0.650 4.610 3.960 0.000 0.000 0.318 82 G HA3 0.650 4.610 3.960 0.000 0.000 0.318 82 G C -1.120 173.781 174.900 0.003 0.000 1.188 82 G CA -0.324 44.782 45.100 0.010 0.000 0.944 82 G HN 0.642 nan 8.290 nan 0.000 0.495 83 V N -0.469 119.436 119.914 -0.015 0.000 3.000 83 V HA 0.478 4.598 4.120 0.000 0.000 0.300 83 V C -0.798 175.284 176.094 -0.021 0.000 1.251 83 V CA -1.214 61.081 62.300 -0.009 0.000 0.972 83 V CB 1.580 33.404 31.823 0.001 0.000 1.065 83 V HN 0.876 nan 8.190 nan 0.000 0.431 84 N N 4.052 122.745 118.700 -0.011 0.000 2.508 84 N HA 0.353 5.093 4.740 0.000 0.000 0.264 84 N C 1.004 176.500 175.510 -0.022 0.000 1.216 84 N CA 0.098 53.140 53.050 -0.013 0.000 0.943 84 N CB 1.132 39.615 38.487 -0.005 0.000 1.113 84 N HN 0.833 nan 8.380 nan 0.000 0.447 85 L N -0.075 121.134 121.223 -0.023 0.000 2.711 85 L HA 0.103 4.443 4.340 0.000 0.000 0.242 85 L C 1.661 178.509 176.870 -0.037 0.000 1.153 85 L CA 0.711 55.530 54.840 -0.035 0.000 0.898 85 L CB -0.330 41.719 42.059 -0.017 0.000 1.044 85 L HN 0.564 nan 8.230 nan 0.000 0.437 86 K N 0.205 120.590 120.400 -0.024 0.000 2.356 86 K HA -0.026 4.294 4.320 0.000 0.000 0.195 86 K C 0.776 177.366 176.600 -0.017 0.000 1.037 86 K CA 0.742 57.018 56.287 -0.018 0.000 1.014 86 K CB 0.336 32.831 32.500 -0.008 0.000 0.815 86 K HN 0.429 nan 8.250 nan 0.000 0.507 87 D N 0.682 121.072 120.400 -0.015 0.000 2.323 87 D HA -0.070 4.570 4.640 0.000 0.000 0.218 87 D C 1.640 177.934 176.300 -0.011 0.000 0.973 87 D CA 0.234 54.238 54.000 0.007 0.000 0.890 87 D CB -0.083 40.732 40.800 0.025 0.000 1.011 87 D HN 0.080 nan 8.370 nan 0.000 0.499 88 L N 1.512 122.685 121.223 -0.084 0.000 2.549 88 L HA -0.005 4.335 4.340 0.000 0.000 0.230 88 L C 1.598 178.265 176.870 -0.338 0.000 1.162 88 L CA 0.320 54.996 54.840 -0.274 0.000 0.834 88 L CB -0.956 40.934 42.059 -0.282 0.000 0.947 88 L HN -0.057 nan 8.230 nan 0.000 0.452 89 A N -0.814 121.918 122.820 -0.146 0.000 2.626 89 A HA 0.013 4.333 4.320 0.000 0.000 0.238 89 A C 2.003 179.560 177.584 -0.044 0.000 1.641 89 A CA 0.450 52.428 52.037 -0.098 0.000 1.449 89 A CB -0.758 18.215 19.000 -0.046 0.000 0.888 89 A HN 0.451 nan 8.150 nan 0.000 0.628 90 R N -0.894 119.568 120.500 -0.063 0.000 2.610 90 R HA 0.308 4.648 4.340 0.000 0.000 0.171 90 R C -0.153 176.299 176.300 0.254 0.000 0.892 90 R CA 0.294 56.497 56.100 0.170 0.000 1.086 90 R CB 0.372 30.935 30.300 0.437 0.000 1.320 90 R HN 0.511 nan 8.270 nan 0.000 0.582 91 F N 0.660 120.611 119.950 0.001 0.000 2.461 91 F HA 0.615 5.142 4.527 0.000 0.000 0.332 91 F C -0.402 175.400 175.800 0.003 0.000 1.073 91 F CA -1.735 56.266 58.000 0.002 0.000 1.017 91 F CB 0.333 39.333 39.000 0.001 0.000 1.301 91 F HN -0.057 nan 8.300 nan 0.000 0.492 92 E N -0.818 119.469 120.200 0.144 0.000 2.266 92 E HA 0.576 4.926 4.350 0.000 0.000 0.268 92 E C 0.107 176.749 176.600 0.069 0.000 0.879 92 E CA -0.230 56.197 56.400 0.046 0.000 0.762 92 E CB 1.825 31.546 29.700 0.034 0.000 1.199 92 E HN 1.020 nan 8.360 nan 0.000 0.422 93 G N 3.723 112.542 108.800 0.032 0.000 1.819 93 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 93 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 93 G C -0.471 174.449 174.900 0.033 0.000 1.982 93 G CA 0.055 45.179 45.100 0.040 0.000 1.468 93 G HN 0.699 nan 8.290 nan 0.000 0.474 94 E N -0.526 119.711 120.200 0.062 0.000 2.352 94 E HA 0.523 4.873 4.350 0.000 0.000 0.280 94 E C -1.017 175.650 176.600 0.112 0.000 0.930 94 E CA -0.423 56.011 56.400 0.056 0.000 0.765 94 E CB 2.456 32.184 29.700 0.048 0.000 1.219 94 E HN 1.339 nan 8.360 nan 0.000 0.434 95 V N 0.924 120.892 119.914 0.091 0.000 2.815 95 V HA 0.936 5.056 4.120 0.000 0.000 0.314 95 V C -0.648 175.509 176.094 0.106 0.000 1.064 95 V CA 0.379 62.791 62.300 0.188 0.000 0.952 95 V CB 1.543 33.454 31.823 0.146 0.000 1.020 95 V HN 0.859 nan 8.190 nan 0.000 0.439 96 T N 1.387 116.006 114.554 0.108 0.000 2.868 96 T HA 0.707 5.057 4.350 0.000 0.000 0.306 96 T C -3.251 171.472 174.700 0.038 0.000 1.224 96 T CA -1.859 60.269 62.100 0.045 0.000 1.012 96 T CB 1.697 70.581 68.868 0.027 0.000 1.221 96 T HN 0.630 nan 8.240 nan 0.000 0.499 97 P HA 0.269 nan 4.420 nan 0.000 0.271 97 P C 0.528 177.846 177.300 0.029 0.000 1.233 97 P CA 0.671 63.797 63.100 0.043 0.000 0.789 97 P CB 0.311 32.060 31.700 0.082 0.000 0.951 98 E N -0.300 119.916 120.200 0.027 0.000 4.067 98 E HA -0.266 4.084 4.350 0.000 0.000 0.346 98 E C 0.171 176.774 176.600 0.004 0.000 0.613 98 E CA 1.827 58.234 56.400 0.012 0.000 1.252 98 E CB -2.094 27.611 29.700 0.008 0.000 1.731 98 E HN 0.356 nan 8.360 nan 0.000 0.406 99 L N -0.764 120.467 121.223 0.013 0.000 2.467 99 L HA 0.293 4.633 4.340 0.000 0.000 0.213 99 L C 1.775 178.638 176.870 -0.012 0.000 1.053 99 L CA 0.138 54.977 54.840 -0.001 0.000 0.847 99 L CB 0.004 42.077 42.059 0.024 0.000 1.075 99 L HN 0.245 nan 8.230 nan 0.000 0.479 100 L N -0.018 121.227 121.223 0.037 0.000 2.240 100 L HA -0.055 4.285 4.340 0.000 0.000 0.211 100 L C 2.719 179.599 176.870 0.016 0.000 1.106 100 L CA 1.567 56.442 54.840 0.058 0.000 0.793 100 L CB -0.928 41.195 42.059 0.107 0.000 0.927 100 L HN 0.382 nan 8.230 nan 0.000 0.446 101 V N -0.510 119.410 119.914 0.010 0.000 2.295 101 V HA -0.195 3.925 4.120 0.000 0.000 0.246 101 V C 2.163 178.249 176.094 -0.013 0.000 1.049 101 V CA 1.372 63.674 62.300 0.002 0.000 1.024 101 V CB -0.763 31.063 31.823 0.005 0.000 0.648 101 V HN 0.444 nan 8.190 nan 0.000 0.447 102 R N 1.264 121.747 120.500 -0.027 0.000 3.385 102 R HA 0.493 4.833 4.340 0.000 0.000 0.236 102 R C 0.179 176.442 176.300 -0.062 0.000 1.663 102 R CA 0.566 56.643 56.100 -0.039 0.000 1.444 102 R CB -0.634 29.641 30.300 -0.042 0.000 1.218 102 R HN 0.764 nan 8.270 nan 0.000 0.575 103 A N -1.480 121.307 122.820 -0.055 0.000 2.701 103 A HA 0.513 4.833 4.320 0.000 0.000 0.290 103 A C 0.678 178.245 177.584 -0.029 0.000 1.267 103 A CA -0.218 51.776 52.037 -0.071 0.000 0.709 103 A CB 0.137 19.065 19.000 -0.120 0.000 1.352 103 A HN 0.184 nan 8.150 nan 0.000 0.519 104 G N -0.544 108.247 108.800 -0.016 0.000 2.882 104 G HA2 0.426 4.386 3.960 0.000 0.000 0.206 104 G HA3 0.426 4.386 3.960 0.000 0.000 0.206 104 G C 0.178 175.090 174.900 0.019 0.000 1.155 104 G CA 1.202 46.305 45.100 0.005 0.000 0.800 104 G HN 1.414 nan 8.290 nan 0.000 0.524 105 L N -4.846 116.391 121.223 0.023 0.000 2.666 105 L HA 0.727 5.067 4.340 0.000 0.000 0.259 105 L C -0.487 176.400 176.870 0.028 0.000 0.919 105 L CA -1.241 53.616 54.840 0.028 0.000 0.927 105 L CB 1.332 43.415 42.059 0.039 0.000 1.423 105 L HN 0.033 nan 8.230 nan 0.000 0.426 106 L N 1.732 122.969 121.223 0.022 0.000 3.547 106 L HA -0.088 4.252 4.340 0.000 0.000 0.370 106 L C -0.777 176.103 176.870 0.015 0.000 2.830 106 L CA 2.053 56.905 54.840 0.020 0.000 2.449 106 L CB -0.802 41.272 42.059 0.024 0.000 2.423 106 L HN 1.208 nan 8.230 nan 0.000 0.872 107 K N 1.105 121.512 120.400 0.012 0.000 5.705 107 K HA -0.270 4.050 4.320 0.000 0.000 0.638 107 K C 0.218 176.827 176.600 0.015 0.000 1.874 107 K CA 1.059 57.352 56.287 0.010 0.000 1.442 107 K CB -0.804 31.701 32.500 0.007 0.000 1.832 107 K HN 0.455 nan 8.250 nan 0.000 0.290 108 K N 0.806 121.217 120.400 0.019 0.000 2.850 108 K HA -0.234 4.086 4.320 0.000 0.000 0.254 108 K C 1.196 177.823 176.600 0.044 0.000 0.991 108 K CA 1.807 58.113 56.287 0.033 0.000 0.751 108 K CB -1.545 30.969 32.500 0.023 0.000 1.215 108 K HN 0.857 nan 8.250 nan 0.000 0.473 109 G N -0.925 107.895 108.800 0.034 0.000 3.327 109 G HA2 0.091 4.051 3.960 0.000 0.000 0.240 109 G HA3 0.091 4.051 3.960 0.000 0.000 0.240 109 G C 0.211 175.148 174.900 0.063 0.000 1.222 109 G CA 0.076 45.199 45.100 0.039 0.000 0.871 109 G HN 0.363 nan 8.290 nan 0.000 0.525 110 Y N -0.265 119.966 120.300 -0.115 0.000 3.187 110 Y HA -0.361 4.189 4.550 0.000 0.000 0.359 110 Y C 1.132 176.830 175.900 -0.336 0.000 1.065 110 Y CA 0.563 58.541 58.100 -0.203 0.000 1.245 110 Y CB -0.139 38.196 38.460 -0.208 0.000 0.965 110 Y HN 0.370 nan 8.280 nan 0.000 0.597 111 R N 0.915 120.935 120.500 -0.801 0.000 3.342 111 R HA -0.064 4.276 4.340 0.000 0.000 0.216 111 R C -0.272 175.796 176.300 -0.386 0.000 0.720 111 R CA 0.800 56.278 56.100 -1.036 0.000 0.995 111 R CB -0.487 29.204 30.300 -1.015 0.000 0.982 111 R HN 0.447 nan 8.270 nan 0.000 0.358 112 L N 3.099 124.189 121.223 -0.222 0.000 2.325 112 L HA 0.484 4.824 4.340 0.000 0.000 0.278 112 L C -0.661 176.337 176.870 0.214 0.000 1.023 112 L CA -0.325 54.597 54.840 0.136 0.000 0.811 112 L CB 1.634 43.790 42.059 0.162 0.000 1.249 112 L HN 0.592 nan 8.230 nan 0.000 0.431 113 K N 4.899 125.351 120.400 0.086 0.000 2.483 113 K HA 0.421 4.741 4.320 0.000 0.000 0.256 113 K C -1.193 175.319 176.600 -0.146 0.000 0.961 113 K CA -0.666 55.593 56.287 -0.046 0.000 0.873 113 K CB 1.529 34.002 32.500 -0.047 0.000 1.107 113 K HN 0.640 nan 8.250 nan 0.000 0.432 114 I N 7.143 127.501 120.570 -0.353 0.000 2.342 114 I HA 0.347 4.517 4.170 0.000 0.000 0.291 114 I C -0.573 175.430 176.117 -0.189 0.000 1.010 114 I CA -0.157 60.963 61.300 -0.300 0.000 1.308 114 I CB 0.486 38.229 38.000 -0.428 0.000 1.400 114 I HN 0.769 nan 8.210 nan 0.000 0.488 115 L N 5.232 126.411 121.223 -0.072 0.000 2.643 115 L HA 0.921 5.261 4.340 0.000 0.000 0.256 115 L C 0.363 177.231 176.870 -0.004 0.000 0.828 115 L CA -0.423 54.414 54.840 -0.005 0.000 1.186 115 L CB 0.222 42.281 42.059 -0.000 0.000 1.621 115 L HN 0.832 nan 8.230 nan 0.000 0.368 116 G N 0.186 108.988 108.800 0.003 0.000 2.509 116 G HA2 -0.120 3.840 3.960 0.000 0.000 0.256 116 G HA3 -0.120 3.840 3.960 0.000 0.000 0.256 116 G C -0.590 174.312 174.900 0.003 0.000 1.152 116 G CA 0.327 45.427 45.100 0.001 0.000 0.951 116 G HN 1.033 nan 8.290 nan 0.000 0.559 117 E N 0.163 120.363 120.200 -0.000 0.000 2.355 117 E HA 0.586 4.936 4.350 0.000 0.000 0.261 117 E C 0.160 176.757 176.600 -0.005 0.000 0.943 117 E CA -0.523 55.876 56.400 -0.001 0.000 0.806 117 E CB 1.781 31.480 29.700 -0.000 0.000 1.286 117 E HN 2.411 nan 8.360 nan 0.000 0.424 118 G N 1.339 110.136 108.800 -0.005 0.000 3.039 118 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 118 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 118 G C -0.856 174.037 174.900 -0.011 0.000 1.066 118 G CA -0.858 44.236 45.100 -0.009 0.000 0.774 118 G HN 0.333 nan 8.290 nan 0.000 0.591 119 E N 0.660 120.853 120.200 -0.012 0.000 2.324 119 E HA 0.486 4.836 4.350 0.000 0.000 0.271 119 E C 0.981 177.569 176.600 -0.020 0.000 1.028 119 E CA 0.425 56.818 56.400 -0.012 0.000 0.890 119 E CB 1.114 30.807 29.700 -0.011 0.000 1.004 119 E HN 1.324 nan 8.360 nan 0.000 0.431 120 A N 3.925 126.734 122.820 -0.017 0.000 2.477 120 A HA 0.059 4.379 4.320 0.000 0.000 0.246 120 A C 0.469 178.034 177.584 -0.031 0.000 1.078 120 A CA -0.140 51.882 52.037 -0.026 0.000 0.770 120 A CB 0.129 19.122 19.000 -0.012 0.000 1.011 120 A HN 0.509 nan 8.150 nan 0.000 0.494 121 K N 3.707 124.078 120.400 -0.048 0.000 2.264 121 K HA 0.340 4.660 4.320 0.000 0.000 0.277 121 K C -2.528 174.047 176.600 -0.042 0.000 1.067 121 K CA -1.884 54.376 56.287 -0.045 0.000 0.900 121 K CB 0.409 32.872 32.500 -0.061 0.000 1.124 121 K HN 0.325 nan 8.250 nan 0.000 0.469 122 P HA -0.189 nan 4.420 nan 0.000 0.207 122 P C -1.612 175.676 177.300 -0.019 0.000 0.945 122 P CA 0.871 63.959 63.100 -0.018 0.000 1.033 122 P CB -0.206 31.486 31.700 -0.013 0.000 1.023 123 L N -0.325 120.887 121.223 -0.018 0.000 2.643 123 L HA 0.456 4.796 4.340 0.000 0.000 0.257 123 L C -0.616 176.254 176.870 -0.000 0.000 0.922 123 L CA -1.100 53.731 54.840 -0.014 0.000 0.909 123 L CB 1.482 43.521 42.059 -0.034 0.000 1.424 123 L HN -0.233 nan 8.230 nan 0.000 0.422 124 K N 1.819 122.225 120.400 0.010 0.000 2.402 124 K HA 0.535 4.855 4.320 0.000 0.000 0.285 124 K C -0.550 176.072 176.600 0.036 0.000 1.054 124 K CA -0.157 56.145 56.287 0.025 0.000 1.001 124 K CB 0.710 33.221 32.500 0.020 0.000 0.946 124 K HN 0.790 nan 8.250 nan 0.000 0.473 125 V N 2.614 122.569 119.914 0.068 0.000 2.487 125 V HA 0.434 4.554 4.120 0.000 0.000 0.298 125 V C -0.332 175.831 176.094 0.116 0.000 1.028 125 V CA -0.932 61.410 62.300 0.070 0.000 0.860 125 V CB 1.646 33.498 31.823 0.049 0.000 0.991 125 V HN 0.365 nan 8.190 nan 0.000 0.427 126 V N 4.561 124.508 119.914 0.056 0.000 2.834 126 V HA 0.934 5.054 4.120 0.000 0.000 0.301 126 V C 0.759 176.828 176.094 -0.043 0.000 1.066 126 V CA 0.652 62.974 62.300 0.037 0.000 1.052 126 V CB 1.033 32.844 31.823 -0.020 0.000 1.021 126 V HN 1.666 nan 8.190 nan 0.000 0.480 127 A N 1.328 124.106 122.820 -0.070 0.000 2.567 127 A HA 0.534 4.854 4.320 0.000 0.000 0.291 127 A C -0.047 177.449 177.584 -0.147 0.000 1.048 127 A CA -0.529 51.371 52.037 -0.228 0.000 0.661 127 A CB 0.740 19.319 19.000 -0.702 0.000 1.288 127 A HN 0.857 nan 8.150 nan 0.000 0.424 128 H N 0.011 119.105 119.070 0.039 0.000 2.562 128 H HA 0.508 5.064 4.556 0.000 0.000 0.267 128 H C 0.722 176.205 175.328 0.258 0.000 0.959 128 H CA 1.216 57.358 56.048 0.158 0.000 1.204 128 H CB 0.764 30.616 29.762 0.149 0.000 1.430 128 H HN 1.167 nan 8.280 nan 0.000 0.545 129 A N 0.479 123.461 122.820 0.270 0.000 2.581 129 A HA 0.511 4.831 4.320 0.000 0.000 0.294 129 A C -1.776 175.867 177.584 0.098 0.000 1.035 129 A CA -0.708 51.492 52.037 0.272 0.000 0.684 129 A CB 0.528 19.549 19.000 0.035 0.000 1.282 129 A HN 0.089 nan 8.150 nan 0.000 0.417 130 F N 0.635 120.573 119.950 -0.019 0.000 2.620 130 F HA 0.672 5.199 4.527 0.000 0.000 0.320 130 F C 0.972 176.747 175.800 -0.042 0.000 1.069 130 F CA -0.744 57.243 58.000 -0.022 0.000 0.953 130 F CB 2.370 41.361 39.000 -0.015 0.000 1.322 130 F HN 0.650 nan 8.300 nan 0.000 0.479 131 S N 0.190 115.980 115.700 0.150 0.000 2.525 131 S HA 0.216 4.686 4.470 0.000 0.000 0.278 131 S C 0.781 175.423 174.600 0.071 0.000 1.234 131 S CA -0.843 57.397 58.200 0.066 0.000 1.058 131 S CB 1.616 64.834 63.200 0.030 0.000 0.983 131 S HN 0.834 nan 8.310 nan 0.000 0.495 132 K N 1.830 122.251 120.400 0.035 0.000 2.277 132 K HA -0.235 4.085 4.320 0.000 0.000 0.206 132 K C 2.050 178.659 176.600 0.015 0.000 1.044 132 K CA 1.862 58.158 56.287 0.015 0.000 0.932 132 K CB -0.373 32.128 32.500 0.002 0.000 0.726 132 K HN 0.671 nan 8.250 nan 0.000 0.473 133 S N -0.766 114.948 115.700 0.023 0.000 2.341 133 S HA -0.000 4.470 4.470 0.000 0.000 0.216 133 S C 1.938 176.558 174.600 0.032 0.000 1.034 133 S CA 0.883 59.095 58.200 0.019 0.000 0.964 133 S CB -0.269 62.940 63.200 0.015 0.000 0.882 133 S HN 0.456 nan 8.310 nan 0.000 0.469 134 A N 2.648 125.500 122.820 0.054 0.000 1.948 134 A HA -0.077 4.243 4.320 0.000 0.000 0.220 134 A C 2.207 179.849 177.584 0.097 0.000 1.177 134 A CA 1.683 53.766 52.037 0.076 0.000 0.636 134 A CB -1.084 17.974 19.000 0.098 0.000 0.815 134 A HN 0.584 nan 8.150 nan 0.000 0.449 135 L N -0.370 120.913 121.223 0.100 0.000 2.129 135 L HA -0.186 4.154 4.340 0.000 0.000 0.212 135 L C 2.143 179.001 176.870 -0.019 0.000 1.087 135 L CA 2.430 57.278 54.840 0.012 0.000 0.757 135 L CB -0.958 41.060 42.059 -0.067 0.000 0.896 135 L HN 0.436 nan 8.230 nan 0.000 0.434 136 E N 0.336 120.534 120.200 -0.004 0.000 2.005 136 E HA -0.179 4.171 4.350 0.000 0.000 0.191 136 E C 2.003 178.601 176.600 -0.003 0.000 0.987 136 E CA 0.745 57.138 56.400 -0.011 0.000 0.814 136 E CB -0.427 29.268 29.700 -0.008 0.000 0.772 136 E HN 0.412 nan 8.360 nan 0.000 0.453 137 K N 0.494 120.898 120.400 0.007 0.000 2.148 137 K HA -0.228 4.092 4.320 0.000 0.000 0.213 137 K C 2.156 178.760 176.600 0.006 0.000 1.050 137 K CA 1.386 57.678 56.287 0.007 0.000 0.932 137 K CB -0.374 32.133 32.500 0.012 0.000 0.717 137 K HN -0.009 nan 8.250 nan 0.000 0.462 138 L N 1.649 122.882 121.223 0.016 0.000 2.141 138 L HA -0.139 4.201 4.340 0.000 0.000 0.209 138 L C 2.163 179.030 176.870 -0.004 0.000 1.094 138 L CA 1.603 56.452 54.840 0.015 0.000 0.763 138 L CB -0.375 41.712 42.059 0.047 0.000 0.908 138 L HN 0.075 nan 8.230 nan 0.000 0.437 139 K N 0.035 120.426 120.400 -0.015 0.000 2.137 139 K HA -0.257 4.063 4.320 0.000 0.000 0.216 139 K C 1.017 177.606 176.600 -0.018 0.000 1.052 139 K CA 1.648 57.920 56.287 -0.025 0.000 0.939 139 K CB -0.391 32.095 32.500 -0.024 0.000 0.724 139 K HN 0.434 nan 8.250 nan 0.000 0.465 140 A N 0.390 123.203 122.820 -0.013 0.000 3.051 140 A HA 0.439 4.759 4.320 0.000 0.000 0.257 140 A C -0.268 177.310 177.584 -0.010 0.000 1.785 140 A CA 0.556 52.586 52.037 -0.011 0.000 1.420 140 A CB -0.901 18.094 19.000 -0.009 0.000 1.063 140 A HN 0.585 nan 8.150 nan 0.000 0.630 141 A N -0.722 122.091 122.820 -0.011 0.000 2.819 141 A HA 0.422 4.742 4.320 0.000 0.000 0.263 141 A C 0.597 178.177 177.584 -0.007 0.000 1.288 141 A CA 0.521 52.552 52.037 -0.010 0.000 0.712 141 A CB -1.302 17.692 19.000 -0.010 0.000 1.167 141 A HN 2.619 nan 8.150 nan 0.000 0.345 142 G N -0.731 108.065 108.800 -0.006 0.000 2.489 142 G HA2 0.922 4.882 3.960 0.000 0.000 0.305 142 G HA3 0.922 4.882 3.960 0.000 0.000 0.305 142 G C 0.039 174.943 174.900 0.006 0.000 1.311 142 G CA 0.410 45.514 45.100 0.006 0.000 0.813 142 G HN 2.011 nan 8.290 nan 0.000 0.480 143 G N -1.617 107.204 108.800 0.035 0.000 2.509 143 G HA2 0.563 4.523 3.960 0.000 0.000 0.328 143 G HA3 0.563 4.523 3.960 0.000 0.000 0.328 143 G C 0.035 174.936 174.900 0.003 0.000 1.194 143 G CA 0.179 45.298 45.100 0.031 0.000 0.967 143 G HN 0.618 nan 8.290 nan 0.000 0.488 144 E N -0.499 119.665 120.200 -0.061 0.000 2.641 144 E HA 0.154 4.504 4.350 0.000 0.000 0.224 144 E C -1.884 174.661 176.600 -0.090 0.000 0.951 144 E CA -0.613 55.639 56.400 -0.248 0.000 1.102 144 E CB 0.605 30.152 29.700 -0.255 0.000 1.091 144 E HN 0.222 nan 8.360 nan 0.000 0.507 145 P HA -0.133 nan 4.420 nan 0.000 0.238 145 P C -0.152 177.225 177.300 0.129 0.000 1.090 145 P CA 0.549 63.686 63.100 0.062 0.000 0.944 145 P CB 0.488 32.224 31.700 0.059 0.000 0.881 146 V N 5.237 125.199 119.914 0.079 0.000 6.922 146 V HA 0.248 4.368 4.120 0.000 0.000 0.263 146 V C 1.570 177.701 176.094 0.063 0.000 1.682 146 V CA 0.314 62.696 62.300 0.137 0.000 0.590 146 V CB -0.149 31.735 31.823 0.103 0.000 1.604 146 V HN 0.404 nan 8.190 nan 0.000 0.353 147 L N 0.070 121.337 121.223 0.074 0.000 3.651 147 L HA -0.333 4.007 4.340 0.000 0.000 0.053 147 L C 0.692 177.591 176.870 0.050 0.000 4.116 147 L CA 2.740 57.618 54.840 0.063 0.000 0.978 147 L CB -1.549 40.533 42.059 0.037 0.000 3.353 147 L HN 0.816 nan 8.230 nan 0.000 0.708 148 L N -2.595 118.636 121.223 0.013 0.000 3.333 148 L HA -0.287 4.053 4.340 0.000 0.000 0.334 148 L C 0.374 177.265 176.870 0.035 0.000 1.110 148 L CA 0.845 55.681 54.840 -0.007 0.000 1.246 148 L CB -0.874 41.129 42.059 -0.093 0.000 1.205 148 L HN 0.802 nan 8.230 nan 0.000 0.505 149 E N -1.399 118.823 120.200 0.036 0.000 2.937 149 E HA -0.117 4.233 4.350 0.000 0.000 0.152 149 E C -0.219 176.409 176.600 0.048 0.000 1.769 149 E CA 1.060 57.493 56.400 0.055 0.000 0.688 149 E CB -0.911 28.841 29.700 0.086 0.000 1.091 149 E HN 0.753 nan 8.360 nan 0.000 0.362 150 A N 0.000 122.842 122.820 0.036 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.055 52.037 0.031 0.000 0.836 150 A CB 0.000 19.013 19.000 0.022 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486