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 1pzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSLTSTLTAP DGTKVATAKF EFANGYATVT IATTGVGKLT PGFHGLHIHQ DATA SEQUENCE VGKcEPNSVA PTGGAPGNFL SAGGHYHVPG HTGTPASGDL ASLQVRGDGS DATA SEQUENCE AMLVTTTDAF TMDDLLSGAK TAIIIHAGAD NFANIPPERY VQVNGTPGPD DATA SEQUENCE ETTLTTGDAG KRVAcGVIGS G 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.141 176.000 0.236 0.000 1.003 1 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 1 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 2 S N 0.072 115.890 115.700 0.198 0.000 2.548 2 S HA 0.837 5.305 4.470 -0.003 0.000 0.286 2 S C -0.648 174.095 174.600 0.238 0.000 1.098 2 S CA -0.693 57.642 58.200 0.224 0.000 0.930 2 S CB 1.965 65.234 63.200 0.114 0.000 1.070 2 S HN 0.184 nan 8.310 nan 0.000 0.480 3 L N 1.978 123.394 121.223 0.322 0.000 2.319 3 L HA 0.821 5.159 4.340 -0.003 0.000 0.267 3 L C 0.159 177.224 176.870 0.325 0.000 1.011 3 L CA -0.772 54.221 54.840 0.255 0.000 0.818 3 L CB 2.480 44.657 42.059 0.196 0.000 1.316 3 L HN 1.051 nan 8.230 nan 0.000 0.432 4 T N -2.257 112.435 114.554 0.231 0.000 2.865 4 T HA 0.701 5.049 4.350 -0.003 0.000 0.294 4 T C -0.786 174.031 174.700 0.195 0.000 1.119 4 T CA -0.829 61.407 62.100 0.228 0.000 1.007 4 T CB 2.008 70.940 68.868 0.107 0.000 1.225 4 T HN 0.513 nan 8.240 nan 0.000 0.515 5 S N -0.604 115.199 115.700 0.173 0.000 2.537 5 S HA 0.633 5.100 4.470 -0.003 0.000 0.271 5 S C -1.402 173.223 174.600 0.042 0.000 1.148 5 S CA -0.597 57.663 58.200 0.100 0.000 0.868 5 S CB 1.804 65.093 63.200 0.147 0.000 1.115 5 S HN 0.924 nan 8.310 nan 0.000 0.461 6 T N 4.214 118.771 114.554 0.005 0.000 2.772 6 T HA 0.540 4.888 4.350 -0.003 0.000 0.288 6 T C -0.849 173.825 174.700 -0.044 0.000 0.994 6 T CA -0.286 61.804 62.100 -0.017 0.000 0.951 6 T CB 0.480 69.339 68.868 -0.015 0.000 0.933 6 T HN 0.404 nan 8.240 nan 0.000 0.447 7 L N 4.166 125.353 121.223 -0.060 0.000 2.292 7 L HA 0.557 4.895 4.340 -0.003 0.000 0.284 7 L C 1.028 177.844 176.870 -0.089 0.000 1.065 7 L CA -0.289 54.488 54.840 -0.106 0.000 0.806 7 L CB 1.225 43.212 42.059 -0.119 0.000 1.175 7 L HN 0.721 nan 8.230 nan 0.000 0.431 8 T N -0.022 114.469 114.554 -0.105 0.000 2.932 8 T HA 0.889 5.237 4.350 -0.003 0.000 0.289 8 T C -0.044 174.679 174.700 0.038 0.000 1.039 8 T CA -0.829 61.257 62.100 -0.025 0.000 1.024 8 T CB 1.756 70.636 68.868 0.020 0.000 1.090 8 T HN 0.650 nan 8.240 nan 0.000 0.496 9 A N 1.825 124.704 122.820 0.100 0.000 2.296 9 A HA 0.621 4.939 4.320 -0.003 0.000 0.264 9 A C -1.347 176.404 177.584 0.278 0.000 1.097 9 A CA -1.765 50.380 52.037 0.179 0.000 0.811 9 A CB -0.464 18.586 19.000 0.083 0.000 1.072 9 A HN 0.672 nan 8.150 nan 0.000 0.495 10 P HA -0.175 nan 4.420 nan 0.000 0.217 10 P C 0.419 177.712 177.300 -0.010 0.000 1.148 10 P CA 1.783 64.856 63.100 -0.045 0.000 0.828 10 P CB 0.001 31.605 31.700 -0.161 0.000 0.783 11 D N -2.272 118.140 120.400 0.020 0.000 2.340 11 D HA 0.083 4.720 4.640 -0.003 0.000 0.220 11 D C 1.424 177.740 176.300 0.027 0.000 1.039 11 D CA 0.639 54.646 54.000 0.011 0.000 0.866 11 D CB -0.871 39.933 40.800 0.006 0.000 0.913 11 D HN 0.233 nan 8.370 nan 0.000 0.523 12 G N 0.060 108.893 108.800 0.055 0.000 2.195 12 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.246 12 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.246 12 G C 0.505 175.426 174.900 0.036 0.000 0.984 12 G CA 0.396 45.528 45.100 0.053 0.000 0.633 12 G HN 0.775 nan 8.290 nan 0.000 0.525 13 T N -1.147 113.425 114.554 0.030 0.000 2.899 13 T HA 0.533 4.881 4.350 -0.003 0.000 0.295 13 T C 0.297 175.003 174.700 0.010 0.000 1.033 13 T CA 0.264 62.373 62.100 0.015 0.000 1.084 13 T CB 2.145 71.019 68.868 0.010 0.000 0.979 13 T HN 0.511 nan 8.240 nan 0.000 0.532 14 K N 1.495 121.894 120.400 -0.002 0.000 2.298 14 K HA 0.345 4.663 4.320 -0.003 0.000 0.280 14 K C 0.131 176.719 176.600 -0.020 0.000 1.032 14 K CA -0.555 55.724 56.287 -0.013 0.000 0.958 14 K CB 0.564 33.056 32.500 -0.014 0.000 0.978 14 K HN 0.522 nan 8.250 nan 0.000 0.472 15 V N 2.453 122.347 119.914 -0.033 0.000 3.013 15 V HA 0.316 4.434 4.120 -0.003 0.000 0.238 15 V C 0.029 176.090 176.094 -0.055 0.000 1.161 15 V CA 0.823 63.096 62.300 -0.045 0.000 1.170 15 V CB 0.676 32.466 31.823 -0.055 0.000 0.917 15 V HN 0.909 nan 8.190 nan 0.000 0.478 16 A N -0.163 122.622 122.820 -0.058 0.000 2.601 16 A HA 0.731 5.049 4.320 -0.003 0.000 0.291 16 A C -0.541 177.011 177.584 -0.053 0.000 1.075 16 A CA 0.225 52.225 52.037 -0.061 0.000 0.671 16 A CB 1.486 20.440 19.000 -0.076 0.000 1.277 16 A HN 0.272 nan 8.150 nan 0.000 0.417 17 T N -1.474 113.048 114.554 -0.054 0.000 2.906 17 T HA 0.903 5.250 4.350 -0.003 0.000 0.295 17 T C -0.360 174.297 174.700 -0.071 0.000 1.061 17 T CA -0.078 61.994 62.100 -0.046 0.000 1.000 17 T CB 1.759 70.606 68.868 -0.034 0.000 1.103 17 T HN 2.249 nan 8.240 nan 0.000 0.486 18 A N 1.606 124.387 122.820 -0.066 0.000 2.435 18 A HA 0.838 5.155 4.320 -0.003 0.000 0.304 18 A C -0.692 176.782 177.584 -0.183 0.000 1.064 18 A CA -0.973 50.957 52.037 -0.178 0.000 0.727 18 A CB 1.748 20.640 19.000 -0.181 0.000 1.284 18 A HN 0.986 nan 8.150 nan 0.000 0.415 19 K N 1.377 121.555 120.400 -0.370 0.000 2.378 19 K HA 0.685 5.003 4.320 -0.003 0.000 0.252 19 K C -2.060 174.226 176.600 -0.522 0.000 0.931 19 K CA -0.458 55.683 56.287 -0.244 0.000 0.794 19 K CB 1.114 33.534 32.500 -0.134 0.000 1.181 19 K HN 0.539 nan 8.250 nan 0.000 0.425 20 F N 2.604 122.516 119.950 -0.064 0.000 2.434 20 F HA 0.247 4.773 4.527 -0.002 0.000 0.367 20 F C -0.126 175.484 175.800 -0.317 0.000 1.093 20 F CA -0.751 57.142 58.000 -0.178 0.000 1.085 20 F CB 1.605 40.581 39.000 -0.040 0.000 1.322 20 F HN 0.508 nan 8.300 nan 0.000 0.452 21 E N 3.437 123.465 120.200 -0.287 0.000 2.134 21 E HA 0.481 4.829 4.350 -0.003 0.000 0.278 21 E C -1.542 174.814 176.600 -0.406 0.000 0.959 21 E CA -0.499 55.768 56.400 -0.221 0.000 0.783 21 E CB 0.781 30.403 29.700 -0.130 0.000 1.095 21 E HN 0.348 nan 8.360 nan 0.000 0.399 22 F N 3.581 123.524 119.950 -0.011 0.000 2.388 22 F HA 0.692 5.217 4.527 -0.003 0.000 0.358 22 F C 0.255 175.979 175.800 -0.127 0.000 1.122 22 F CA -0.390 57.572 58.000 -0.062 0.000 1.056 22 F CB 1.891 40.891 39.000 0.000 0.000 1.155 22 F HN 0.513 nan 8.300 nan 0.000 0.461 23 A N 2.602 125.348 122.820 -0.123 0.000 2.594 23 A HA 0.540 4.858 4.320 -0.003 0.000 0.296 23 A C -0.134 177.252 177.584 -0.329 0.000 1.061 23 A CA -1.061 50.870 52.037 -0.176 0.000 0.689 23 A CB 0.696 19.586 19.000 -0.183 0.000 1.280 23 A HN 0.860 nan 8.150 nan 0.000 0.406 24 N N 0.351 118.961 118.700 -0.149 0.000 2.714 24 N HA -0.178 4.560 4.740 -0.003 0.000 0.250 24 N C 0.926 176.458 175.510 0.036 0.000 1.117 24 N CA 1.834 54.846 53.050 -0.063 0.000 0.719 24 N CB -0.956 37.509 38.487 -0.036 0.000 1.081 24 N HN 2.450 nan 8.380 nan 0.000 0.557 25 G N -1.387 107.427 108.800 0.023 0.000 2.143 25 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.249 25 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.249 25 G C -0.127 174.888 174.900 0.192 0.000 0.981 25 G CA 0.889 46.055 45.100 0.109 0.000 0.665 25 G HN 1.008 nan 8.290 nan 0.000 0.528 26 Y N -2.739 117.589 120.300 0.046 0.000 2.644 26 Y HA 0.828 5.375 4.550 -0.004 0.000 0.338 26 Y C -0.171 175.709 175.900 -0.033 0.000 1.119 26 Y CA -1.507 56.590 58.100 -0.006 0.000 1.060 26 Y CB 0.773 39.201 38.460 -0.054 0.000 1.294 26 Y HN 0.867 nan 8.280 nan 0.000 0.472 27 A N 1.047 123.861 122.820 -0.010 0.000 2.292 27 A HA 0.691 5.009 4.320 -0.003 0.000 0.319 27 A C -0.796 176.731 177.584 -0.095 0.000 1.206 27 A CA -0.656 51.193 52.037 -0.314 0.000 0.835 27 A CB 0.533 19.261 19.000 -0.453 0.000 1.164 27 A HN 0.719 nan 8.150 nan 0.000 0.505 28 T N 2.265 116.711 114.554 -0.179 0.000 2.758 28 T HA 0.484 4.832 4.350 -0.003 0.000 0.285 28 T C -0.456 174.148 174.700 -0.160 0.000 0.981 28 T CA -0.196 61.857 62.100 -0.077 0.000 0.965 28 T CB 0.858 69.694 68.868 -0.053 0.000 0.927 28 T HN 0.400 nan 8.240 nan 0.000 0.448 29 V N 4.367 124.200 119.914 -0.136 0.000 2.384 29 V HA 0.481 4.599 4.120 -0.003 0.000 0.287 29 V C 0.249 176.203 176.094 -0.235 0.000 1.020 29 V CA -0.634 61.508 62.300 -0.262 0.000 0.850 29 V CB 1.661 33.390 31.823 -0.157 0.000 0.987 29 V HN 0.922 nan 8.190 nan 0.000 0.436 30 T N 6.600 120.973 114.554 -0.301 0.000 2.807 30 T HA 0.703 5.051 4.350 -0.003 0.000 0.279 30 T C -0.585 173.974 174.700 -0.235 0.000 0.993 30 T CA -0.210 61.767 62.100 -0.204 0.000 0.970 30 T CB 1.504 70.281 68.868 -0.153 0.000 0.950 30 T HN 0.581 nan 8.240 nan 0.000 0.441 31 I N 2.232 122.705 120.570 -0.161 0.000 2.619 31 I HA 0.796 4.964 4.170 -0.003 0.000 0.292 31 I C -1.476 174.585 176.117 -0.093 0.000 1.100 31 I CA -0.690 60.527 61.300 -0.139 0.000 1.043 31 I CB 1.333 39.253 38.000 -0.133 0.000 1.239 31 I HN 0.788 nan 8.210 nan 0.000 0.420 32 A N 3.755 126.525 122.820 -0.082 0.000 2.574 32 A HA 0.676 4.994 4.320 -0.003 0.000 0.297 32 A C -0.469 177.077 177.584 -0.063 0.000 1.062 32 A CA -0.388 51.609 52.037 -0.066 0.000 0.686 32 A CB 1.386 20.352 19.000 -0.058 0.000 1.285 32 A HN 0.729 nan 8.150 nan 0.000 0.403 33 T N -0.621 113.897 114.554 -0.061 0.000 2.900 33 T HA 0.393 4.741 4.350 -0.003 0.000 0.307 33 T C 1.080 175.752 174.700 -0.047 0.000 1.065 33 T CA 0.610 62.675 62.100 -0.058 0.000 1.105 33 T CB 0.601 69.433 68.868 -0.061 0.000 0.979 33 T HN 1.290 nan 8.240 nan 0.000 0.544 34 T N -1.700 112.829 114.554 -0.042 0.000 3.040 34 T HA 0.517 4.865 4.350 -0.003 0.000 0.250 34 T C 0.913 175.596 174.700 -0.028 0.000 1.058 34 T CA 0.018 62.098 62.100 -0.033 0.000 0.988 34 T CB 0.054 68.904 68.868 -0.030 0.000 0.993 34 T HN 1.065 nan 8.240 nan 0.000 0.519 35 G N 0.976 109.758 108.800 -0.030 0.000 2.753 35 G HA2 0.583 4.541 3.960 -0.003 0.000 0.303 35 G HA3 0.583 4.541 3.960 -0.003 0.000 0.303 35 G C -1.276 173.608 174.900 -0.028 0.000 1.242 35 G CA -0.143 44.942 45.100 -0.025 0.000 0.810 35 G HN 0.715 nan 8.290 nan 0.000 0.515 36 V N -3.075 116.825 119.914 -0.023 0.000 3.019 36 V HA 0.873 4.991 4.120 -0.003 0.000 0.317 36 V C 1.176 177.257 176.094 -0.021 0.000 1.094 36 V CA 0.276 62.562 62.300 -0.023 0.000 1.000 36 V CB 0.891 32.703 31.823 -0.018 0.000 1.060 36 V HN 2.702 nan 8.190 nan 0.000 0.443 37 G N 1.599 110.387 108.800 -0.020 0.000 2.148 37 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.254 37 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.254 37 G C 0.480 175.371 174.900 -0.015 0.000 0.981 37 G CA 0.755 45.847 45.100 -0.014 0.000 0.670 37 G HN 0.905 nan 8.290 nan 0.000 0.528 38 K N -1.003 119.381 120.400 -0.026 0.000 2.360 38 K HA 0.454 4.772 4.320 -0.003 0.000 0.196 38 K C 0.750 177.323 176.600 -0.045 0.000 1.049 38 K CA 0.223 56.492 56.287 -0.029 0.000 1.049 38 K CB 0.600 33.081 32.500 -0.032 0.000 0.881 38 K HN 0.394 nan 8.250 nan 0.000 0.542 39 L N 1.018 122.202 121.223 -0.065 0.000 2.370 39 L HA 0.278 4.616 4.340 -0.003 0.000 0.266 39 L C 0.097 176.959 176.870 -0.013 0.000 1.002 39 L CA -1.119 53.658 54.840 -0.104 0.000 0.818 39 L CB 2.014 43.908 42.059 -0.276 0.000 1.325 39 L HN 0.002 nan 8.230 nan 0.000 0.418 40 T N -0.688 113.923 114.554 0.095 0.000 2.919 40 T HA 0.303 4.651 4.350 -0.003 0.000 0.302 40 T C -2.520 172.302 174.700 0.204 0.000 1.031 40 T CA -1.477 60.714 62.100 0.151 0.000 1.127 40 T CB 0.536 69.506 68.868 0.170 0.000 0.952 40 T HN 0.199 nan 8.240 nan 0.000 0.540 41 P HA 0.438 nan 4.420 nan 0.000 0.266 41 P C 0.807 178.121 177.300 0.023 0.000 1.195 41 P CA 0.980 64.104 63.100 0.040 0.000 0.768 41 P CB 0.206 31.907 31.700 0.002 0.000 0.838 42 G N 1.303 110.065 108.800 -0.064 0.000 2.318 42 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.367 42 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.367 42 G C -1.509 173.246 174.900 -0.242 0.000 1.260 42 G CA -0.974 44.019 45.100 -0.179 0.000 1.055 42 G HN 0.258 nan 8.290 nan 0.000 0.484 43 F N 1.837 121.765 119.950 -0.037 0.000 2.404 43 F HA 0.630 5.154 4.527 -0.004 0.000 0.339 43 F C 0.895 176.609 175.800 -0.143 0.000 1.105 43 F CA -0.103 57.900 58.000 0.006 0.000 1.087 43 F CB 1.530 40.546 39.000 0.027 0.000 1.143 43 F HN 0.328 nan 8.300 nan 0.000 0.491 44 H N 1.370 120.566 119.070 0.211 0.000 2.589 44 H HA 0.312 4.866 4.556 -0.003 0.000 0.351 44 H C 0.234 175.628 175.328 0.111 0.000 1.074 44 H CA -0.959 55.171 56.048 0.137 0.000 1.203 44 H CB 1.837 31.645 29.762 0.078 0.000 1.558 44 H HN 0.817 nan 8.280 nan 0.000 0.522 45 G N 1.962 110.864 108.800 0.169 0.000 2.414 45 G HA2 0.250 4.208 3.960 -0.003 0.000 0.236 45 G HA3 0.250 4.208 3.960 -0.003 0.000 0.236 45 G C -0.541 174.307 174.900 -0.086 0.000 1.293 45 G CA -0.120 44.969 45.100 -0.017 0.000 0.869 45 G HN 0.362 nan 8.290 nan 0.000 0.556 46 L N 2.162 123.143 121.223 -0.404 0.000 2.441 46 L HA 0.610 4.948 4.340 -0.003 0.000 0.270 46 L C -0.879 175.711 176.870 -0.465 0.000 0.973 46 L CA -0.693 53.977 54.840 -0.283 0.000 0.842 46 L CB 1.424 43.444 42.059 -0.066 0.000 1.239 46 L HN 0.770 nan 8.230 nan 0.000 0.406 47 H N 3.879 123.010 119.070 0.101 0.000 2.961 47 H HA 0.599 5.153 4.556 -0.003 0.000 0.371 47 H C -0.877 174.469 175.328 0.030 0.000 1.190 47 H CA -0.856 55.162 56.048 -0.050 0.000 1.138 47 H CB 1.755 31.248 29.762 -0.448 0.000 1.816 47 H HN 0.444 nan 8.280 nan 0.000 0.551 48 I N 2.855 123.467 120.570 0.070 0.000 2.371 48 I HA 0.129 4.297 4.170 -0.003 0.000 0.290 48 I C 0.219 176.326 176.117 -0.017 0.000 1.028 48 I CA -0.065 61.235 61.300 -0.000 0.000 1.345 48 I CB 0.301 38.182 38.000 -0.198 0.000 1.407 48 I HN 0.473 nan 8.210 nan 0.000 0.501 49 H N 5.033 124.100 119.070 -0.005 0.000 2.595 49 H HA 0.174 4.728 4.556 -0.004 0.000 0.346 49 H C 0.098 175.474 175.328 0.080 0.000 1.181 49 H CA -0.549 55.546 56.048 0.079 0.000 1.242 49 H CB 1.893 31.710 29.762 0.092 0.000 1.652 49 H HN 0.603 nan 8.280 nan 0.000 0.548 50 Q N 0.305 120.257 119.800 0.252 0.000 2.403 50 Q HA 0.154 4.492 4.340 -0.003 0.000 0.203 50 Q C -0.523 175.569 176.000 0.154 0.000 0.932 50 Q CA 0.402 56.355 55.803 0.249 0.000 0.945 50 Q CB 0.527 29.406 28.738 0.236 0.000 1.045 50 Q HN 0.124 nan 8.270 nan 0.000 0.511 51 V N 0.800 120.783 119.914 0.115 0.000 2.638 51 V HA 0.473 4.591 4.120 -0.003 0.000 0.306 51 V C 0.285 176.395 176.094 0.025 0.000 1.052 51 V CA -0.633 61.706 62.300 0.065 0.000 0.885 51 V CB 1.758 33.624 31.823 0.072 0.000 0.999 51 V HN 0.244 nan 8.190 nan 0.000 0.424 52 G N 3.692 112.488 108.800 -0.007 0.000 3.213 52 G HA2 0.364 4.322 3.960 -0.003 0.000 0.263 52 G HA3 0.364 4.322 3.960 -0.003 0.000 0.263 52 G C -0.002 174.888 174.900 -0.017 0.000 0.829 52 G CA -0.151 44.928 45.100 -0.035 0.000 1.983 52 G HN 0.612 nan 8.290 nan 0.000 0.616 53 K N 0.168 120.568 120.400 -0.001 0.000 2.468 53 K HA 0.425 4.743 4.320 -0.003 0.000 0.252 53 K C -1.291 175.328 176.600 0.033 0.000 0.932 53 K CA -0.707 55.592 56.287 0.020 0.000 0.794 53 K CB 2.379 34.903 32.500 0.040 0.000 1.241 53 K HN 0.094 nan 8.250 nan 0.000 0.428 54 c N 2.788 121.421 118.600 0.056 0.000 3.003 54 c HA 0.278 4.846 4.570 -0.003 0.000 0.241 54 c C -0.647 173.632 174.090 0.316 0.000 1.224 54 c CA -0.718 55.687 56.329 0.126 0.000 1.560 54 c CB -0.626 41.837 42.510 -0.079 0.000 1.768 54 c HN 0.756 nan 8.230 nan 0.000 0.440 55 E N 2.808 123.199 120.200 0.318 0.000 2.129 55 E HA 0.312 4.660 4.350 -0.003 0.000 0.268 55 E C -2.494 174.094 176.600 -0.021 0.000 0.900 55 E CA -1.658 54.827 56.400 0.141 0.000 0.755 55 E CB 1.665 31.406 29.700 0.068 0.000 1.117 55 E HN 0.327 nan 8.360 nan 0.000 0.410 56 P HA -0.129 nan 4.420 nan 0.000 0.268 56 P C -0.094 177.077 177.300 -0.215 0.000 1.208 56 P CA -0.003 62.855 63.100 -0.404 0.000 0.777 56 P CB 0.387 31.915 31.700 -0.288 0.000 0.875 57 N N -0.089 118.482 118.700 -0.216 0.000 2.686 57 N HA -0.173 4.565 4.740 -0.003 0.000 0.261 57 N C -0.773 174.692 175.510 -0.074 0.000 1.001 57 N CA 0.369 53.348 53.050 -0.119 0.000 0.764 57 N CB -0.580 37.853 38.487 -0.090 0.000 0.898 57 N HN 0.527 nan 8.380 nan 0.000 0.544 58 S N -1.490 114.170 115.700 -0.066 0.000 2.689 58 S HA 0.749 5.217 4.470 -0.003 0.000 0.306 58 S C 0.016 174.612 174.600 -0.007 0.000 1.104 58 S CA -0.844 57.342 58.200 -0.023 0.000 0.973 58 S CB 2.748 65.948 63.200 -0.001 0.000 1.121 58 S HN 0.036 nan 8.310 nan 0.000 0.523 59 V N 1.246 121.165 119.914 0.007 0.000 2.547 59 V HA 0.737 4.855 4.120 -0.003 0.000 0.299 59 V C 0.763 176.874 176.094 0.029 0.000 1.040 59 V CA -0.710 61.599 62.300 0.015 0.000 0.913 59 V CB 1.243 33.073 31.823 0.011 0.000 0.992 59 V HN 1.217 nan 8.190 nan 0.000 0.449 60 A N 5.477 128.319 122.820 0.036 0.000 2.425 60 A HA 0.434 4.752 4.320 -0.003 0.000 0.242 60 A C -1.200 176.410 177.584 0.042 0.000 1.077 60 A CA -0.800 51.267 52.037 0.050 0.000 0.781 60 A CB -0.252 18.781 19.000 0.054 0.000 1.020 60 A HN 0.749 nan 8.150 nan 0.000 0.494 61 P HA -0.163 nan 4.420 nan 0.000 0.217 61 P C 1.274 178.592 177.300 0.031 0.000 1.151 61 P CA 2.314 65.438 63.100 0.040 0.000 0.849 61 P CB 0.011 31.740 31.700 0.048 0.000 0.787 62 T N -5.227 109.345 114.554 0.030 0.000 3.105 62 T HA 0.522 4.870 4.350 -0.003 0.000 0.253 62 T C 0.745 175.456 174.700 0.018 0.000 1.047 62 T CA 0.060 62.173 62.100 0.022 0.000 0.944 62 T CB -0.367 68.513 68.868 0.019 0.000 1.016 62 T HN 0.321 nan 8.240 nan 0.000 0.544 63 G N -1.012 107.801 108.800 0.021 0.000 2.497 63 G HA2 0.470 4.428 3.960 -0.003 0.000 0.686 63 G HA3 0.470 4.428 3.960 -0.003 0.000 0.686 63 G C -0.173 174.738 174.900 0.017 0.000 1.288 63 G CA -0.547 44.563 45.100 0.016 0.000 0.899 63 G HN 1.792 nan 8.290 nan 0.000 0.608 64 G N -1.494 107.314 108.800 0.013 0.000 2.351 64 G HA2 0.643 4.601 3.960 -0.003 0.000 0.353 64 G HA3 0.643 4.601 3.960 -0.003 0.000 0.353 64 G C 0.113 175.019 174.900 0.009 0.000 1.358 64 G CA 0.882 45.989 45.100 0.013 0.000 0.995 64 G HN 2.566 nan 8.290 nan 0.000 0.611 65 A N 0.974 123.798 122.820 0.007 0.000 2.483 65 A HA 0.689 5.007 4.320 -0.003 0.000 0.238 65 A C -1.296 176.288 177.584 -0.000 0.000 1.070 65 A CA -0.205 51.833 52.037 0.002 0.000 0.770 65 A CB -0.390 18.610 19.000 0.001 0.000 1.008 65 A HN 0.723 nan 8.150 nan 0.000 0.497 66 P HA 0.474 nan 4.420 nan 0.000 0.272 66 P C 0.147 177.431 177.300 -0.026 0.000 1.223 66 P CA 0.296 63.386 63.100 -0.017 0.000 0.784 66 P CB 1.110 32.796 31.700 -0.023 0.000 0.923 67 G N 0.865 109.641 108.800 -0.041 0.000 2.559 67 G HA2 0.226 4.184 3.960 -0.003 0.000 0.291 67 G HA3 0.226 4.184 3.960 -0.003 0.000 0.291 67 G C -1.334 173.494 174.900 -0.119 0.000 1.424 67 G CA -0.738 44.326 45.100 -0.060 0.000 0.786 67 G HN 0.404 nan 8.290 nan 0.000 0.485 68 N N 0.391 118.979 118.700 -0.186 0.000 2.452 68 N HA 0.245 4.983 4.740 -0.003 0.000 0.266 68 N C 0.004 175.346 175.510 -0.281 0.000 1.209 68 N CA 0.201 52.983 53.050 -0.445 0.000 0.929 68 N CB -0.008 38.132 38.487 -0.580 0.000 1.063 68 N HN 0.512 nan 8.380 nan 0.000 0.472 69 F N -0.971 118.955 119.950 -0.040 0.000 3.034 69 F HA -0.252 4.274 4.527 -0.002 0.000 0.286 69 F C 1.312 177.079 175.800 -0.056 0.000 0.804 69 F CA -0.016 57.946 58.000 -0.063 0.000 1.161 69 F CB -2.135 36.800 39.000 -0.108 0.000 1.317 69 F HN 0.492 nan 8.300 nan 0.000 0.453 70 L N -0.215 121.057 121.223 0.081 0.000 2.291 70 L HA -0.138 4.200 4.340 -0.003 0.000 0.214 70 L C 2.329 179.247 176.870 0.080 0.000 1.120 70 L CA 1.472 56.357 54.840 0.074 0.000 0.799 70 L CB -0.510 41.578 42.059 0.048 0.000 0.925 70 L HN 0.486 nan 8.230 nan 0.000 0.446 71 S N 0.001 115.746 115.700 0.074 0.000 2.547 71 S HA -0.039 4.429 4.470 -0.003 0.000 0.235 71 S C 1.948 176.596 174.600 0.081 0.000 0.980 71 S CA 0.587 58.829 58.200 0.070 0.000 0.941 71 S CB -0.181 63.053 63.200 0.056 0.000 0.763 71 S HN 0.332 nan 8.310 nan 0.000 0.532 72 A N 1.310 124.183 122.820 0.089 0.000 2.209 72 A HA 0.491 4.809 4.320 -0.003 0.000 0.212 72 A C 1.610 179.291 177.584 0.162 0.000 1.158 72 A CA 0.718 52.808 52.037 0.088 0.000 0.742 72 A CB -1.396 17.614 19.000 0.018 0.000 0.790 72 A HN 1.492 nan 8.150 nan 0.000 0.472 73 G N -1.870 107.030 108.800 0.166 0.000 2.598 73 G HA2 0.167 4.125 3.960 -0.003 0.000 0.244 73 G HA3 0.167 4.125 3.960 -0.003 0.000 0.244 73 G C 0.567 175.672 174.900 0.342 0.000 1.302 73 G CA -0.199 45.020 45.100 0.199 0.000 0.903 73 G HN 1.411 nan 8.290 nan 0.000 0.575 74 G N -2.068 106.890 108.800 0.263 0.000 2.525 74 G HA2 0.588 4.546 3.960 -0.003 0.000 0.287 74 G HA3 0.588 4.546 3.960 -0.003 0.000 0.287 74 G C 0.086 175.079 174.900 0.155 0.000 1.350 74 G CA -0.046 45.197 45.100 0.239 0.000 1.039 74 G HN 0.886 nan 8.290 nan 0.000 0.513 75 H N -1.147 117.796 119.070 -0.212 0.000 2.897 75 H HA 0.000 4.555 4.556 -0.003 0.000 0.347 75 H C -0.639 174.586 175.328 -0.171 0.000 1.068 75 H CA -0.198 55.626 56.048 -0.373 0.000 1.426 75 H CB 0.786 30.309 29.762 -0.397 0.000 1.410 75 H HN 0.383 nan 8.280 nan 0.000 0.597 76 Y N 4.055 124.246 120.300 -0.181 0.000 2.442 76 Y HA 0.023 4.571 4.550 -0.003 0.000 0.330 76 Y C -0.369 175.390 175.900 -0.236 0.000 1.129 76 Y CA -0.089 57.935 58.100 -0.127 0.000 1.365 76 Y CB 0.109 38.478 38.460 -0.151 0.000 1.233 76 Y HN 0.546 nan 8.280 nan 0.000 0.529 77 H N 5.069 123.665 119.070 -0.790 0.000 2.589 77 H HA 0.321 4.875 4.556 -0.003 0.000 0.351 77 H C -0.749 174.077 175.328 -0.837 0.000 1.074 77 H CA -0.861 54.835 56.048 -0.586 0.000 1.203 77 H CB 1.790 31.416 29.762 -0.227 0.000 1.558 77 H HN 0.468 nan 8.280 nan 0.000 0.522 78 V N 5.487 125.195 119.914 -0.344 0.000 2.655 78 V HA 0.007 4.125 4.120 -0.003 0.000 0.300 78 V C -1.761 174.381 176.094 0.081 0.000 1.044 78 V CA -1.049 61.227 62.300 -0.041 0.000 1.095 78 V CB 0.408 32.348 31.823 0.194 0.000 0.952 78 V HN 0.625 nan 8.190 nan 0.000 0.485 79 P HA 0.163 nan 4.420 nan 0.000 0.264 79 P C 0.827 178.136 177.300 0.016 0.000 1.193 79 P CA 1.158 64.278 63.100 0.034 0.000 0.763 79 P CB 0.564 32.287 31.700 0.039 0.000 0.810 80 G N 1.420 110.197 108.800 -0.039 0.000 2.175 80 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.244 80 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.244 80 G C 0.024 174.786 174.900 -0.229 0.000 0.982 80 G CA -0.295 44.727 45.100 -0.130 0.000 0.641 80 G HN 0.708 nan 8.290 nan 0.000 0.527 81 H N 0.864 119.928 119.070 -0.011 0.000 2.505 81 H HA 0.610 5.164 4.556 -0.003 0.000 0.338 81 H C -0.220 175.093 175.328 -0.025 0.000 1.057 81 H CA 0.491 56.550 56.048 0.020 0.000 1.202 81 H CB 1.720 31.527 29.762 0.075 0.000 1.466 81 H HN 0.202 nan 8.280 nan 0.000 0.499 82 T N 1.023 115.615 114.554 0.064 0.000 2.926 82 T HA 0.620 4.968 4.350 -0.003 0.000 0.289 82 T C 0.411 175.139 174.700 0.047 0.000 1.054 82 T CA 0.016 62.056 62.100 -0.101 0.000 1.015 82 T CB 2.225 71.018 68.868 -0.125 0.000 1.167 82 T HN 0.933 nan 8.240 nan 0.000 0.526 83 G N 0.795 109.609 108.800 0.023 0.000 2.728 83 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.294 83 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.294 83 G C -0.634 174.375 174.900 0.182 0.000 1.342 83 G CA -0.538 44.616 45.100 0.090 0.000 0.866 83 G HN 0.892 nan 8.290 nan 0.000 0.534 84 T N 2.722 117.345 114.554 0.116 0.000 2.841 84 T HA 0.695 5.043 4.350 -0.003 0.000 0.283 84 T C -1.831 172.929 174.700 0.101 0.000 1.000 84 T CA -0.381 61.782 62.100 0.106 0.000 0.977 84 T CB 1.734 70.644 68.868 0.069 0.000 0.979 84 T HN 0.795 nan 8.240 nan 0.000 0.446 85 P HA 0.478 nan 4.420 nan 0.000 0.271 85 P C -0.414 176.939 177.300 0.090 0.000 1.216 85 P CA -0.565 62.607 63.100 0.119 0.000 0.776 85 P CB 0.395 32.188 31.700 0.155 0.000 0.881 86 A N 2.385 125.230 122.820 0.041 0.000 2.448 86 A HA 0.118 4.436 4.320 -0.003 0.000 0.239 86 A C 1.701 179.231 177.584 -0.091 0.000 1.080 86 A CA 0.202 52.139 52.037 -0.168 0.000 0.779 86 A CB -0.327 18.415 19.000 -0.430 0.000 1.026 86 A HN 0.574 nan 8.150 nan 0.000 0.499 87 S N 1.306 116.923 115.700 -0.138 0.000 2.402 87 S HA -0.138 4.330 4.470 -0.003 0.000 0.233 87 S C 1.746 176.517 174.600 0.285 0.000 1.030 87 S CA 1.688 59.936 58.200 0.079 0.000 1.003 87 S CB -0.237 63.005 63.200 0.071 0.000 0.813 87 S HN 1.096 nan 8.310 nan 0.000 0.477 88 G N 1.011 109.893 108.800 0.137 0.000 2.985 88 G HA2 0.089 4.047 3.960 -0.003 0.000 0.209 88 G HA3 0.089 4.047 3.960 -0.003 0.000 0.209 88 G C -0.391 174.581 174.900 0.120 0.000 1.165 88 G CA -0.307 44.882 45.100 0.148 0.000 0.776 88 G HN 0.286 nan 8.290 nan 0.000 0.541 89 D N 0.494 120.964 120.400 0.117 0.000 2.389 89 D HA 0.467 5.105 4.640 -0.003 0.000 0.247 89 D C 0.260 176.705 176.300 0.241 0.000 1.128 89 D CA 0.334 54.441 54.000 0.180 0.000 0.884 89 D CB 1.844 42.743 40.800 0.165 0.000 1.194 89 D HN 0.031 nan 8.370 nan 0.000 0.441 90 L N 0.784 122.147 121.223 0.233 0.000 2.327 90 L HA 0.634 4.972 4.340 -0.003 0.000 0.258 90 L C 0.317 177.334 176.870 0.245 0.000 1.024 90 L CA -1.453 53.512 54.840 0.209 0.000 0.825 90 L CB 1.574 43.729 42.059 0.160 0.000 1.386 90 L HN 0.324 nan 8.230 nan 0.000 0.417 91 A N 0.874 123.821 122.820 0.213 0.000 2.507 91 A HA 0.328 4.646 4.320 -0.003 0.000 0.235 91 A C 0.272 177.987 177.584 0.218 0.000 1.070 91 A CA 0.023 52.196 52.037 0.227 0.000 0.768 91 A CB -0.048 19.023 19.000 0.118 0.000 1.011 91 A HN 0.655 nan 8.150 nan 0.000 0.502 92 S N -0.136 115.732 115.700 0.281 0.000 2.592 92 S HA 0.362 4.830 4.470 -0.003 0.000 0.271 92 S C -0.098 174.645 174.600 0.238 0.000 1.326 92 S CA -0.415 57.942 58.200 0.262 0.000 1.024 92 S CB 0.743 64.154 63.200 0.352 0.000 0.921 92 S HN 0.641 nan 8.310 nan 0.000 0.527 93 L N 2.751 124.096 121.223 0.204 0.000 2.278 93 L HA 0.317 4.655 4.340 -0.003 0.000 0.287 93 L C 0.035 176.998 176.870 0.154 0.000 1.072 93 L CA 0.167 55.090 54.840 0.138 0.000 0.819 93 L CB 0.741 42.837 42.059 0.062 0.000 1.176 93 L HN 0.680 nan 8.230 nan 0.000 0.435 94 Q N 4.108 123.941 119.800 0.056 0.000 2.360 94 Q HA 0.468 4.806 4.340 -0.003 0.000 0.254 94 Q C -1.494 174.417 176.000 -0.148 0.000 0.975 94 Q CA -0.552 55.145 55.803 -0.177 0.000 0.912 94 Q CB 1.041 29.692 28.738 -0.146 0.000 1.212 94 Q HN 0.583 nan 8.270 nan 0.000 0.452 95 V N 5.368 125.200 119.914 -0.136 0.000 2.394 95 V HA 0.401 4.519 4.120 -0.003 0.000 0.282 95 V C 0.353 176.389 176.094 -0.097 0.000 1.031 95 V CA -0.631 61.625 62.300 -0.074 0.000 0.881 95 V CB 1.335 33.157 31.823 -0.003 0.000 0.982 95 V HN 0.831 nan 8.190 nan 0.000 0.451 96 R N 2.792 123.246 120.500 -0.076 0.000 2.652 96 R HA 0.269 4.607 4.340 -0.003 0.000 0.271 96 R C 1.683 177.957 176.300 -0.043 0.000 1.129 96 R CA 0.147 56.209 56.100 -0.064 0.000 1.200 96 R CB 0.218 30.488 30.300 -0.050 0.000 1.146 96 R HN 0.870 nan 8.270 nan 0.000 0.581 97 G N 0.921 109.701 108.800 -0.034 0.000 2.475 97 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.220 97 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.220 97 G C 0.765 175.656 174.900 -0.016 0.000 1.125 97 G CA 1.181 46.268 45.100 -0.021 0.000 0.755 97 G HN 0.782 nan 8.290 nan 0.000 0.565 98 D N -0.902 119.486 120.400 -0.019 0.000 2.340 98 D HA 0.232 4.870 4.640 -0.003 0.000 0.220 98 D C 1.667 177.955 176.300 -0.020 0.000 1.039 98 D CA 0.572 54.562 54.000 -0.017 0.000 0.866 98 D CB -0.499 40.290 40.800 -0.017 0.000 0.913 98 D HN 0.503 nan 8.370 nan 0.000 0.523 99 G N -0.618 108.168 108.800 -0.024 0.000 2.176 99 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.253 99 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.253 99 G C 0.268 175.139 174.900 -0.048 0.000 0.979 99 G CA 0.261 45.343 45.100 -0.031 0.000 0.641 99 G HN 0.440 nan 8.290 nan 0.000 0.530 100 S N -0.076 115.597 115.700 -0.044 0.000 2.646 100 S HA 0.899 5.367 4.470 -0.003 0.000 0.276 100 S C 0.323 174.890 174.600 -0.055 0.000 1.222 100 S CA 0.344 58.515 58.200 -0.048 0.000 1.014 100 S CB 1.908 65.085 63.200 -0.038 0.000 0.991 100 S HN 1.806 nan 8.310 nan 0.000 0.533 101 A N 2.026 124.812 122.820 -0.057 0.000 2.605 101 A HA 0.772 5.090 4.320 -0.003 0.000 0.294 101 A C -1.238 176.316 177.584 -0.049 0.000 1.062 101 A CA -0.619 51.385 52.037 -0.056 0.000 0.682 101 A CB 1.530 20.489 19.000 -0.067 0.000 1.278 101 A HN 0.779 nan 8.150 nan 0.000 0.410 102 M N 2.307 121.883 119.600 -0.040 0.000 2.371 102 M HA 0.719 5.197 4.480 -0.003 0.000 0.287 102 M C -2.592 173.692 176.300 -0.027 0.000 1.149 102 M CA -0.788 54.489 55.300 -0.039 0.000 0.929 102 M CB 1.809 34.387 32.600 -0.036 0.000 1.683 102 M HN 1.008 nan 8.290 nan 0.000 0.470 103 L N 5.349 126.553 121.223 -0.033 0.000 2.436 103 L HA 0.801 5.139 4.340 -0.003 0.000 0.268 103 L C -1.986 174.861 176.870 -0.039 0.000 0.974 103 L CA -0.392 54.437 54.840 -0.019 0.000 0.826 103 L CB 2.328 44.385 42.059 -0.004 0.000 1.291 103 L HN 0.540 nan 8.230 nan 0.000 0.406 104 V N 3.759 123.656 119.914 -0.028 0.000 2.540 104 V HA 0.821 4.939 4.120 -0.003 0.000 0.302 104 V C -0.097 175.986 176.094 -0.019 0.000 1.035 104 V CA -0.269 62.008 62.300 -0.038 0.000 0.873 104 V CB 1.688 33.491 31.823 -0.034 0.000 0.992 104 V HN 0.910 nan 8.190 nan 0.000 0.428 105 T N 2.449 116.991 114.554 -0.021 0.000 2.812 105 T HA 0.777 5.125 4.350 -0.003 0.000 0.294 105 T C -0.633 174.067 174.700 -0.001 0.000 1.159 105 T CA 0.116 62.214 62.100 -0.002 0.000 1.008 105 T CB 2.162 71.043 68.868 0.022 0.000 1.289 105 T HN 0.999 nan 8.240 nan 0.000 0.514 106 T N -0.914 113.638 114.554 -0.004 0.000 2.906 106 T HA 0.786 5.134 4.350 -0.003 0.000 0.295 106 T C -0.743 173.937 174.700 -0.034 0.000 1.075 106 T CA -0.692 61.410 62.100 0.002 0.000 1.005 106 T CB 1.780 70.635 68.868 -0.022 0.000 1.136 106 T HN 0.774 nan 8.240 nan 0.000 0.498 107 T N 0.474 114.995 114.554 -0.055 0.000 3.047 107 T HA 0.403 4.751 4.350 -0.003 0.000 0.340 107 T C -1.092 173.512 174.700 -0.160 0.000 1.421 107 T CA -0.428 61.596 62.100 -0.127 0.000 1.090 107 T CB 1.473 70.249 68.868 -0.152 0.000 1.292 107 T HN 0.824 nan 8.240 nan 0.000 0.480 108 D N 2.507 122.839 120.400 -0.114 0.000 2.368 108 D HA 0.305 4.943 4.640 -0.003 0.000 0.218 108 D C 1.514 177.750 176.300 -0.106 0.000 1.112 108 D CA 0.199 54.164 54.000 -0.059 0.000 0.834 108 D CB 0.082 40.885 40.800 0.005 0.000 0.953 108 D HN 0.501 nan 8.370 nan 0.000 0.505 109 A N -0.183 122.518 122.820 -0.197 0.000 2.119 109 A HA 0.347 4.665 4.320 -0.003 0.000 0.216 109 A C 0.305 177.940 177.584 0.084 0.000 1.152 109 A CA 0.233 52.227 52.037 -0.073 0.000 0.708 109 A CB -0.540 18.472 19.000 0.021 0.000 0.805 109 A HN 0.381 nan 8.150 nan 0.000 0.460 110 F N -2.948 117.109 119.950 0.178 0.000 2.645 110 F HA 0.667 5.191 4.527 -0.004 0.000 0.310 110 F C -0.278 175.675 175.800 0.254 0.000 1.102 110 F CA -0.703 57.426 58.000 0.215 0.000 0.952 110 F CB 0.655 39.809 39.000 0.257 0.000 1.326 110 F HN -0.042 nan 8.300 nan 0.000 0.456 111 T N -1.440 113.333 114.554 0.365 0.000 2.938 111 T HA 0.329 4.677 4.350 -0.003 0.000 0.285 111 T C 0.785 175.263 174.700 -0.369 0.000 1.028 111 T CA -0.541 61.568 62.100 0.014 0.000 1.005 111 T CB 1.700 70.537 68.868 -0.051 0.000 1.157 111 T HN 1.064 nan 8.240 nan 0.000 0.550 112 M N 0.458 119.379 119.600 -1.132 0.000 2.086 112 M HA -0.120 4.358 4.480 -0.003 0.000 0.261 112 M C 1.175 177.256 176.300 -0.365 0.000 1.067 112 M CA 2.078 56.799 55.300 -0.965 0.000 1.116 112 M CB -0.573 31.487 32.600 -0.899 0.000 1.348 112 M HN 0.644 nan 8.290 nan 0.000 0.407 113 D N 0.868 121.119 120.400 -0.248 0.000 2.149 113 D HA -0.174 4.464 4.640 -0.003 0.000 0.198 113 D C 1.597 177.853 176.300 -0.074 0.000 0.990 113 D CA 1.412 55.339 54.000 -0.123 0.000 0.839 113 D CB -0.604 40.152 40.800 -0.073 0.000 0.948 113 D HN 0.451 nan 8.370 nan 0.000 0.460 114 D N 0.364 120.744 120.400 -0.033 0.000 2.104 114 D HA -0.114 4.524 4.640 -0.003 0.000 0.194 114 D C 2.269 178.512 176.300 -0.095 0.000 0.994 114 D CA 0.549 54.581 54.000 0.054 0.000 0.830 114 D CB -0.342 40.585 40.800 0.212 0.000 0.959 114 D HN 0.256 nan 8.370 nan 0.000 0.452 115 L N 0.063 121.151 121.223 -0.223 0.000 2.291 115 L HA -0.035 4.303 4.340 -0.003 0.000 0.214 115 L C 2.097 178.815 176.870 -0.253 0.000 1.120 115 L CA 0.405 55.017 54.840 -0.379 0.000 0.799 115 L CB -0.128 41.685 42.059 -0.410 0.000 0.925 115 L HN 0.028 nan 8.230 nan 0.000 0.446 116 L N -1.561 119.564 121.223 -0.164 0.000 2.585 116 L HA 0.117 4.455 4.340 -0.003 0.000 0.226 116 L C 1.039 177.866 176.870 -0.071 0.000 1.113 116 L CA -0.201 54.571 54.840 -0.113 0.000 0.876 116 L CB 0.178 42.179 42.059 -0.097 0.000 1.072 116 L HN 0.028 nan 8.230 nan 0.000 0.468 117 S N 0.006 115.674 115.700 -0.053 0.000 2.576 117 S HA 0.430 4.898 4.470 -0.003 0.000 0.276 117 S C 0.963 175.563 174.600 0.001 0.000 1.339 117 S CA 0.398 58.593 58.200 -0.009 0.000 1.039 117 S CB 1.125 64.344 63.200 0.032 0.000 0.902 117 S HN 0.560 nan 8.310 nan 0.000 0.516 118 G N 2.627 111.433 108.800 0.009 0.000 2.591 118 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.298 118 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.298 118 G C 0.867 175.772 174.900 0.007 0.000 1.195 118 G CA 0.392 45.503 45.100 0.018 0.000 0.989 118 G HN 1.360 nan 8.290 nan 0.000 0.551 119 A N 0.450 123.281 122.820 0.018 0.000 2.259 119 A HA 0.469 4.787 4.320 -0.003 0.000 0.208 119 A C 1.109 178.688 177.584 -0.010 0.000 1.201 119 A CA 1.984 54.028 52.037 0.011 0.000 0.824 119 A CB -0.471 18.546 19.000 0.028 0.000 0.838 119 A HN 1.351 nan 8.150 nan 0.000 0.485 120 K N -2.071 118.310 120.400 -0.032 0.000 1.009 120 K HA -0.144 4.174 4.320 -0.003 0.000 0.792 120 K C -0.040 176.495 176.600 -0.107 0.000 2.000 120 K CA 1.263 57.498 56.287 -0.086 0.000 1.316 120 K CB -1.781 30.670 32.500 -0.082 0.000 2.454 120 K HN 0.843 nan 8.250 nan 0.000 0.347 121 T N -2.637 111.812 114.554 -0.176 0.000 2.864 121 T HA 0.791 5.139 4.350 -0.003 0.000 0.299 121 T C -1.170 173.427 174.700 -0.173 0.000 1.166 121 T CA -0.341 61.637 62.100 -0.203 0.000 1.007 121 T CB 2.403 71.014 68.868 -0.428 0.000 1.219 121 T HN 1.046 nan 8.240 nan 0.000 0.506 122 A N 1.025 123.774 122.820 -0.118 0.000 2.414 122 A HA 0.808 5.126 4.320 -0.003 0.000 0.306 122 A C -0.893 176.648 177.584 -0.070 0.000 1.054 122 A CA -0.980 50.994 52.037 -0.104 0.000 0.724 122 A CB 1.195 20.142 19.000 -0.088 0.000 1.267 122 A HN 1.135 nan 8.150 nan 0.000 0.418 123 I N 2.651 123.182 120.570 -0.065 0.000 2.353 123 I HA 0.574 4.742 4.170 -0.003 0.000 0.293 123 I C -1.074 174.995 176.117 -0.080 0.000 0.992 123 I CA -0.757 60.549 61.300 0.010 0.000 1.268 123 I CB 0.365 38.457 38.000 0.152 0.000 1.387 123 I HN 0.511 nan 8.210 nan 0.000 0.478 124 I N 8.336 128.870 120.570 -0.061 0.000 2.498 124 I HA 0.376 4.544 4.170 -0.003 0.000 0.290 124 I C -0.599 175.398 176.117 -0.200 0.000 1.032 124 I CA -0.705 60.462 61.300 -0.222 0.000 1.073 124 I CB 2.016 39.789 38.000 -0.379 0.000 1.251 124 I HN 0.469 nan 8.210 nan 0.000 0.426 125 I N 5.304 125.740 120.570 -0.222 0.000 2.331 125 I HA 0.278 4.446 4.170 -0.003 0.000 0.292 125 I C 0.243 176.268 176.117 -0.154 0.000 0.998 125 I CA -0.510 60.706 61.300 -0.139 0.000 1.267 125 I CB 0.702 38.629 38.000 -0.122 0.000 1.386 125 I HN 0.447 nan 8.210 nan 0.000 0.476 126 H N 4.027 123.155 119.070 0.097 0.000 2.495 126 H HA 0.291 4.845 4.556 -0.004 0.000 0.350 126 H C 0.738 176.223 175.328 0.261 0.000 1.202 126 H CA -0.290 55.853 56.048 0.159 0.000 1.322 126 H CB 1.738 31.595 29.762 0.158 0.000 1.544 126 H HN 0.739 nan 8.280 nan 0.000 0.565 127 A N 2.267 125.288 122.820 0.335 0.000 1.968 127 A HA 0.078 4.395 4.320 -0.003 0.000 0.217 127 A C 1.367 179.021 177.584 0.118 0.000 1.169 127 A CA 1.249 53.449 52.037 0.273 0.000 0.638 127 A CB -0.329 18.775 19.000 0.173 0.000 0.812 127 A HN 0.668 nan 8.150 nan 0.000 0.446 128 G N -2.107 106.751 108.800 0.097 0.000 2.597 128 G HA2 0.561 4.519 3.960 -0.003 0.000 0.317 128 G HA3 0.561 4.519 3.960 -0.003 0.000 0.317 128 G C -0.099 174.797 174.900 -0.007 0.000 1.230 128 G CA -0.106 44.989 45.100 -0.008 0.000 0.996 128 G HN 0.670 nan 8.290 nan 0.000 0.490 129 A N -0.047 122.767 122.820 -0.009 0.000 2.407 129 A HA 0.460 4.778 4.320 -0.003 0.000 0.248 129 A C 0.014 177.607 177.584 0.015 0.000 1.082 129 A CA -0.171 51.893 52.037 0.045 0.000 0.785 129 A CB 0.456 19.497 19.000 0.068 0.000 1.020 129 A HN 0.544 nan 8.150 nan 0.000 0.489 130 D N 0.492 120.893 120.400 0.002 0.000 2.277 130 D HA 0.133 4.771 4.640 -0.003 0.000 0.249 130 D C 0.627 176.895 176.300 -0.053 0.000 1.134 130 D CA -0.249 53.670 54.000 -0.135 0.000 0.863 130 D CB 0.725 41.301 40.800 -0.372 0.000 1.143 130 D HN 0.528 nan 8.370 nan 0.000 0.458 131 N N 3.225 121.895 118.700 -0.050 0.000 2.336 131 N HA -0.041 4.696 4.740 -0.003 0.000 0.189 131 N C 0.436 176.067 175.510 0.201 0.000 1.113 131 N CA -0.218 52.876 53.050 0.074 0.000 0.858 131 N CB -0.631 37.856 38.487 0.001 0.000 0.970 131 N HN 0.436 nan 8.380 nan 0.000 0.471 132 F N -0.509 119.451 119.950 0.017 0.000 3.100 132 F HA -0.305 4.220 4.527 -0.004 0.000 0.284 132 F C 1.189 176.992 175.800 0.006 0.000 0.875 132 F CA 0.462 58.476 58.000 0.024 0.000 1.039 132 F CB -1.943 37.066 39.000 0.015 0.000 1.111 132 F HN 0.355 nan 8.300 nan 0.000 0.575 133 A N -0.584 122.277 122.820 0.068 0.000 2.826 133 A HA -0.332 3.986 4.320 -0.003 0.000 0.274 133 A C 0.679 178.292 177.584 0.047 0.000 1.443 133 A CA 1.166 53.224 52.037 0.034 0.000 0.833 133 A CB -1.741 17.273 19.000 0.024 0.000 1.023 133 A HN 0.804 nan 8.150 nan 0.000 0.600 134 N N 0.630 119.368 118.700 0.063 0.000 2.719 134 N HA 0.481 5.219 4.740 -0.003 0.000 0.243 134 N C -0.554 174.955 175.510 -0.001 0.000 1.104 134 N CA -0.224 52.852 53.050 0.044 0.000 0.981 134 N CB -0.235 38.286 38.487 0.056 0.000 1.290 134 N HN 0.453 nan 8.380 nan 0.000 0.513 135 I N 3.897 124.463 120.570 -0.006 0.000 2.464 135 I HA 0.283 4.451 4.170 -0.003 0.000 0.277 135 I C -2.176 173.986 176.117 0.075 0.000 1.040 135 I CA -2.082 59.189 61.300 -0.048 0.000 1.153 135 I CB 1.623 39.573 38.000 -0.083 0.000 1.274 135 I HN 0.155 nan 8.210 nan 0.000 0.469 136 P HA 0.009 nan 4.420 nan 0.000 0.257 136 P C -1.785 175.631 177.300 0.193 0.000 1.189 136 P CA -0.663 62.551 63.100 0.191 0.000 0.780 136 P CB 0.061 31.902 31.700 0.235 0.000 0.772 137 P HA -0.121 nan 4.420 nan 0.000 0.226 137 P C 0.906 178.237 177.300 0.052 0.000 1.153 137 P CA 1.284 64.434 63.100 0.082 0.000 0.777 137 P CB 0.313 32.044 31.700 0.051 0.000 0.794 138 E N -0.338 119.883 120.200 0.035 0.000 2.358 138 E HA -0.032 4.316 4.350 -0.003 0.000 0.195 138 E C 1.895 178.466 176.600 -0.048 0.000 1.010 138 E CA 0.580 56.979 56.400 -0.002 0.000 0.856 138 E CB 0.012 29.709 29.700 -0.004 0.000 0.795 138 E HN 0.286 nan 8.360 nan 0.000 0.504 139 R N -1.056 119.394 120.500 -0.083 0.000 2.453 139 R HA 0.167 4.505 4.340 -0.003 0.000 0.233 139 R C -0.390 175.615 176.300 -0.492 0.000 0.895 139 R CA 0.088 56.008 56.100 -0.299 0.000 1.028 139 R CB 0.896 30.940 30.300 -0.427 0.000 1.255 139 R HN 0.036 nan 8.270 nan 0.000 0.571 140 Y N 0.543 120.845 120.300 0.003 0.000 2.442 140 Y HA 0.409 4.957 4.550 -0.003 0.000 0.344 140 Y C -0.072 175.830 175.900 0.003 0.000 0.976 140 Y CA -1.364 56.739 58.100 0.004 0.000 1.040 140 Y CB 2.181 40.644 38.460 0.005 0.000 1.228 140 Y HN -0.270 nan 8.280 nan 0.000 0.451 141 V N -0.466 119.543 119.914 0.158 0.000 2.914 141 V HA 0.600 4.718 4.120 -0.003 0.000 0.314 141 V C -0.532 175.611 176.094 0.082 0.000 1.084 141 V CA -1.356 61.000 62.300 0.093 0.000 0.963 141 V CB 1.686 33.539 31.823 0.050 0.000 1.025 141 V HN 0.808 nan 8.190 nan 0.000 0.432 142 Q N 0.935 120.766 119.800 0.052 0.000 2.474 142 Q HA 0.203 4.541 4.340 -0.003 0.000 0.256 142 Q C 1.414 177.432 176.000 0.031 0.000 1.048 142 Q CA 0.384 56.207 55.803 0.034 0.000 0.922 142 Q CB 1.431 30.181 28.738 0.020 0.000 1.288 142 Q HN 1.014 nan 8.270 nan 0.000 0.484 143 V N -0.872 119.057 119.914 0.024 0.000 2.867 143 V HA -0.262 3.856 4.120 -0.003 0.000 0.260 143 V C 1.194 177.297 176.094 0.016 0.000 1.099 143 V CA 1.956 64.269 62.300 0.021 0.000 1.122 143 V CB -1.017 30.817 31.823 0.017 0.000 0.708 143 V HN 0.848 nan 8.190 nan 0.000 0.490 144 N N 1.006 119.714 118.700 0.014 0.000 2.515 144 N HA 0.298 5.036 4.740 -0.003 0.000 0.185 144 N C 1.431 176.948 175.510 0.011 0.000 1.109 144 N CA 1.181 54.237 53.050 0.010 0.000 0.903 144 N CB 0.371 38.862 38.487 0.008 0.000 0.969 144 N HN 0.725 nan 8.380 nan 0.000 0.450 145 G N -1.637 107.172 108.800 0.015 0.000 2.218 145 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.216 145 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.216 145 G C 0.023 174.933 174.900 0.017 0.000 0.994 145 G CA 0.174 45.283 45.100 0.015 0.000 0.637 145 G HN 0.408 nan 8.290 nan 0.000 0.505 146 T N 4.147 118.711 114.554 0.017 0.000 2.834 146 T HA 0.484 4.832 4.350 -0.003 0.000 0.298 146 T C -2.108 172.608 174.700 0.026 0.000 0.966 146 T CA -0.342 61.769 62.100 0.017 0.000 1.141 146 T CB 1.621 70.496 68.868 0.013 0.000 0.905 146 T HN 0.137 nan 8.240 nan 0.000 0.535 147 P HA 0.375 nan 4.420 nan 0.000 0.269 147 P C 0.695 178.021 177.300 0.043 0.000 1.209 147 P CA 0.591 63.716 63.100 0.041 0.000 0.776 147 P CB 0.342 32.062 31.700 0.033 0.000 0.876 148 G N 2.572 111.410 108.800 0.064 0.000 2.725 148 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.220 148 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.220 148 G C -2.872 172.045 174.900 0.029 0.000 1.357 148 G CA -0.867 44.264 45.100 0.052 0.000 0.866 148 G HN 0.530 nan 8.290 nan 0.000 0.548 149 P HA 0.329 nan 4.420 nan 0.000 0.275 149 P C -0.346 176.951 177.300 -0.006 0.000 1.227 149 P CA 0.339 63.437 63.100 -0.004 0.000 0.781 149 P CB 0.844 32.540 31.700 -0.007 0.000 0.906 150 D N 0.973 121.365 120.400 -0.013 0.000 2.451 150 D HA 0.034 4.672 4.640 -0.003 0.000 0.259 150 D C 1.121 177.406 176.300 -0.025 0.000 1.201 150 D CA -0.372 53.619 54.000 -0.015 0.000 1.028 150 D CB 0.255 41.046 40.800 -0.014 0.000 1.095 150 D HN 0.249 nan 8.370 nan 0.000 0.539 151 E N -0.660 119.525 120.200 -0.027 0.000 2.110 151 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 151 E C 1.703 178.272 176.600 -0.053 0.000 0.988 151 E CA 1.775 58.154 56.400 -0.036 0.000 0.804 151 E CB -0.580 29.101 29.700 -0.032 0.000 0.745 151 E HN 0.527 nan 8.360 nan 0.000 0.458 152 T N -0.447 114.077 114.554 -0.050 0.000 2.708 152 T HA -0.141 4.207 4.350 -0.003 0.000 0.266 152 T C 1.786 176.433 174.700 -0.088 0.000 1.037 152 T CA 1.850 63.911 62.100 -0.065 0.000 1.146 152 T CB -0.603 68.237 68.868 -0.046 0.000 0.865 152 T HN 0.258 nan 8.240 nan 0.000 0.435 153 T N 2.274 116.786 114.554 -0.069 0.000 2.746 153 T HA 0.042 4.390 4.350 -0.003 0.000 0.267 153 T C 1.966 176.615 174.700 -0.085 0.000 1.039 153 T CA 0.850 62.905 62.100 -0.075 0.000 1.142 153 T CB -0.437 68.399 68.868 -0.053 0.000 0.866 153 T HN 0.242 nan 8.240 nan 0.000 0.444 154 L N 1.167 122.350 121.223 -0.067 0.000 2.131 154 L HA -0.092 4.246 4.340 -0.003 0.000 0.210 154 L C 2.773 179.587 176.870 -0.093 0.000 1.092 154 L CA 1.519 56.327 54.840 -0.054 0.000 0.759 154 L CB -0.707 41.333 42.059 -0.031 0.000 0.903 154 L HN 0.447 nan 8.230 nan 0.000 0.435 155 T N -6.614 107.849 114.554 -0.151 0.000 3.040 155 T HA 0.022 4.370 4.350 -0.003 0.000 0.250 155 T C 1.363 175.709 174.700 -0.591 0.000 1.058 155 T CA 0.685 62.631 62.100 -0.256 0.000 0.988 155 T CB 0.120 68.882 68.868 -0.177 0.000 0.993 155 T HN 0.384 nan 8.240 nan 0.000 0.519 156 T N -3.360 110.924 114.554 -0.450 0.000 2.992 156 T HA 0.453 4.801 4.350 -0.003 0.000 0.255 156 T C 1.915 176.452 174.700 -0.271 0.000 0.938 156 T CA 0.768 62.571 62.100 -0.495 0.000 0.895 156 T CB -0.251 68.459 68.868 -0.263 0.000 1.221 156 T HN 0.838 nan 8.240 nan 0.000 0.512 157 G N 2.648 111.331 108.800 -0.195 0.000 2.166 157 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.260 157 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.260 157 G C 0.131 174.962 174.900 -0.115 0.000 0.986 157 G CA 0.436 45.446 45.100 -0.149 0.000 0.683 157 G HN 0.665 nan 8.290 nan 0.000 0.527 158 D N -2.295 118.040 120.400 -0.109 0.000 2.751 158 D HA -0.244 4.394 4.640 -0.003 0.000 0.233 158 D C 1.360 177.621 176.300 -0.065 0.000 1.149 158 D CA 1.508 55.462 54.000 -0.076 0.000 0.682 158 D CB -1.457 39.307 40.800 -0.059 0.000 1.068 158 D HN 1.419 nan 8.370 nan 0.000 0.429 159 A N -0.304 122.450 122.820 -0.110 0.000 2.238 159 A HA 0.473 4.791 4.320 -0.003 0.000 0.208 159 A C 1.639 179.231 177.584 0.015 0.000 1.177 159 A CA 1.581 53.566 52.037 -0.088 0.000 0.804 159 A CB 0.097 18.987 19.000 -0.184 0.000 0.823 159 A HN 1.093 nan 8.150 nan 0.000 0.482 160 G N -0.116 108.704 108.800 0.034 0.000 2.542 160 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.235 160 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.235 160 G C -0.379 174.676 174.900 0.260 0.000 1.286 160 G CA -0.182 44.990 45.100 0.119 0.000 0.904 160 G HN 0.389 nan 8.290 nan 0.000 0.577 161 K N 0.875 121.402 120.400 0.213 0.000 2.180 161 K HA 0.378 4.696 4.320 -0.003 0.000 0.251 161 K C 0.839 177.583 176.600 0.241 0.000 1.014 161 K CA -0.115 56.292 56.287 0.200 0.000 0.913 161 K CB 0.239 32.809 32.500 0.116 0.000 1.008 161 K HN 0.595 nan 8.250 nan 0.000 0.490 162 R N 1.050 121.645 120.500 0.158 0.000 2.198 162 R HA 0.138 4.476 4.340 -0.003 0.000 0.339 162 R C 1.119 177.545 176.300 0.211 0.000 1.020 162 R CA -0.319 55.828 56.100 0.080 0.000 0.864 162 R CB 0.543 30.907 30.300 0.107 0.000 1.105 162 R HN 0.423 nan 8.270 nan 0.000 0.463 163 V N -0.706 119.286 119.914 0.130 0.000 3.565 163 V HA 0.493 4.611 4.120 -0.003 0.000 0.260 163 V C 0.493 176.686 176.094 0.165 0.000 1.231 163 V CA 0.435 62.829 62.300 0.157 0.000 1.100 163 V CB 0.352 32.233 31.823 0.096 0.000 0.807 163 V HN 0.620 nan 8.190 nan 0.000 0.454 164 A N -1.079 121.744 122.820 0.004 0.000 2.574 164 A HA 0.793 5.111 4.320 -0.003 0.000 0.297 164 A C -1.270 175.997 177.584 -0.528 0.000 1.062 164 A CA 0.053 51.981 52.037 -0.182 0.000 0.686 164 A CB 1.711 20.631 19.000 -0.133 0.000 1.285 164 A HN 0.780 nan 8.150 nan 0.000 0.403 165 c N 0.838 118.979 118.600 -0.765 0.000 2.891 165 c HA 0.900 5.468 4.570 -0.003 0.000 0.342 165 c C 0.074 173.891 174.090 -0.455 0.000 1.126 165 c CA 0.619 56.469 56.329 -0.799 0.000 1.322 165 c CB 0.833 42.370 42.510 -1.620 0.000 1.763 165 c HN 1.868 nan 8.230 nan 0.000 0.491 166 G N 3.580 112.217 108.800 -0.271 0.000 2.638 166 G HA2 0.615 4.573 3.960 -0.003 0.000 0.302 166 G HA3 0.615 4.573 3.960 -0.003 0.000 0.302 166 G C -1.299 173.530 174.900 -0.119 0.000 1.365 166 G CA -0.337 44.671 45.100 -0.153 0.000 0.987 166 G HN 0.905 nan 8.290 nan 0.000 0.495 167 V N 2.338 122.196 119.914 -0.093 0.000 2.583 167 V HA 0.253 4.370 4.120 -0.003 0.000 0.287 167 V C 0.490 176.530 176.094 -0.091 0.000 1.051 167 V CA -0.255 61.992 62.300 -0.090 0.000 1.010 167 V CB 1.202 32.986 31.823 -0.066 0.000 0.988 167 V HN 0.538 nan 8.190 nan 0.000 0.478 168 I N 4.456 124.933 120.570 -0.155 0.000 2.352 168 I HA 0.605 4.773 4.170 -0.003 0.000 0.290 168 I C 0.990 177.014 176.117 -0.155 0.000 1.036 168 I CA 0.782 61.953 61.300 -0.216 0.000 1.336 168 I CB 0.813 38.514 38.000 -0.498 0.000 1.407 168 I HN 0.877 nan 8.210 nan 0.000 0.497 169 G N 3.180 111.932 108.800 -0.081 0.000 2.687 169 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.106 169 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.106 169 G C 0.110 175.011 174.900 0.002 0.000 1.082 169 G CA -0.121 44.950 45.100 -0.049 0.000 1.394 169 G HN 0.372 nan 8.290 nan 0.000 0.627 170 S N 0.728 116.430 115.700 0.003 0.000 2.629 170 S HA 0.484 4.952 4.470 -0.003 0.000 0.236 170 S C 0.772 175.383 174.600 0.018 0.000 1.010 170 S CA 0.390 58.600 58.200 0.017 0.000 0.981 170 S CB 0.788 63.993 63.200 0.008 0.000 0.919 170 S HN 0.873 nan 8.310 nan 0.000 0.514 171 G N 0.000 108.809 108.800 0.014 0.000 5.446 171 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 171 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 171 G CA 0.000 45.105 45.100 0.009 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925