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 3i1m_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.009 0.000 1.382 9 E CA 0.000 56.404 56.400 0.007 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N -1.617 119.611 121.223 0.008 0.000 2.017 10 L HA 0.084 4.423 4.340 -0.000 0.000 0.208 10 L C 1.058 177.935 176.870 0.013 0.000 1.073 10 L CA 1.049 55.894 54.840 0.008 0.000 0.745 10 L CB -0.790 41.272 42.059 0.005 0.000 0.894 10 L HN 0.223 nan 8.230 nan 0.000 0.432 11 Q N 1.863 121.671 119.800 0.014 0.000 2.406 11 Q HA -0.221 4.119 4.340 -0.000 0.000 0.320 11 Q C -0.462 175.549 176.000 0.018 0.000 1.288 11 Q CA 1.564 57.378 55.803 0.018 0.000 0.925 11 Q CB -0.881 27.873 28.738 0.026 0.000 1.019 11 Q HN 0.839 nan 8.270 nan 0.000 0.300 12 E N 2.755 122.964 120.200 0.015 0.000 2.290 12 E HA 0.701 5.051 4.350 -0.000 0.000 0.274 12 E C -1.117 175.492 176.600 0.015 0.000 0.889 12 E CA -1.108 55.302 56.400 0.017 0.000 0.760 12 E CB 1.698 31.406 29.700 0.014 0.000 1.206 12 E HN 0.444 nan 8.360 nan 0.000 0.419 13 K N 2.694 123.105 120.400 0.019 0.000 2.469 13 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 13 K C -0.585 176.029 176.600 0.022 0.000 0.939 13 K CA -1.208 55.088 56.287 0.015 0.000 0.812 13 K CB 1.943 34.450 32.500 0.011 0.000 1.301 13 K HN 0.490 nan 8.250 nan 0.000 0.433 14 L N 1.741 122.975 121.223 0.018 0.000 2.272 14 L HA 0.338 4.678 4.340 -0.000 0.000 0.289 14 L C 0.481 177.367 176.870 0.027 0.000 1.032 14 L CA -0.379 54.477 54.840 0.027 0.000 0.810 14 L CB 0.243 42.312 42.059 0.018 0.000 1.205 14 L HN 0.792 nan 8.230 nan 0.000 0.422 15 I N 3.574 124.167 120.570 0.039 0.000 2.113 15 I HA 0.142 4.311 4.170 -0.000 0.000 0.238 15 I C 1.306 177.443 176.117 0.033 0.000 1.070 15 I CA 2.040 63.359 61.300 0.032 0.000 1.332 15 I CB -0.204 37.818 38.000 0.036 0.000 1.044 15 I HN 0.928 nan 8.210 nan 0.000 0.402 16 A N -0.988 121.862 122.820 0.050 0.000 2.566 16 A HA 0.638 4.957 4.320 -0.000 0.000 0.297 16 A C -1.195 176.428 177.584 0.065 0.000 1.059 16 A CA -0.459 51.609 52.037 0.051 0.000 0.691 16 A CB 1.001 20.032 19.000 0.052 0.000 1.282 16 A HN -0.123 nan 8.150 nan 0.000 0.401 17 V N 2.176 122.126 119.914 0.060 0.000 2.966 17 V HA 0.770 4.889 4.120 -0.000 0.000 0.317 17 V C -0.128 176.033 176.094 0.112 0.000 1.070 17 V CA -0.561 61.787 62.300 0.079 0.000 1.008 17 V CB 1.785 33.648 31.823 0.067 0.000 1.070 17 V HN 0.990 nan 8.190 nan 0.000 0.457 18 N N 1.930 120.724 118.700 0.156 0.000 2.859 18 N HA 0.376 5.116 4.740 -0.000 0.000 0.250 18 N C -1.857 173.697 175.510 0.072 0.000 1.341 18 N CA -0.720 52.402 53.050 0.120 0.000 0.881 18 N CB 2.472 41.016 38.487 0.096 0.000 1.516 18 N HN 0.719 nan 8.380 nan 0.000 0.503 19 R N 1.573 122.036 120.500 -0.062 0.000 2.437 19 R HA 0.564 4.904 4.340 -0.000 0.000 0.310 19 R C -0.866 175.345 176.300 -0.148 0.000 0.955 19 R CA -0.583 55.326 56.100 -0.318 0.000 0.851 19 R CB 1.064 31.084 30.300 -0.467 0.000 1.161 19 R HN 0.330 nan 8.270 nan 0.000 0.446 20 V N 0.594 120.438 119.914 -0.118 0.000 2.815 20 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 20 V C -0.567 175.580 176.094 0.088 0.000 1.064 20 V CA -0.722 61.582 62.300 0.007 0.000 0.952 20 V CB 1.808 33.642 31.823 0.019 0.000 1.020 20 V HN 0.733 nan 8.190 nan 0.000 0.439 21 S N 1.231 116.985 115.700 0.089 0.000 2.568 21 S HA 0.582 5.052 4.470 -0.000 0.000 0.302 21 S C 0.253 174.809 174.600 -0.072 0.000 1.082 21 S CA -0.422 57.778 58.200 0.000 0.000 1.009 21 S CB 2.026 65.242 63.200 0.027 0.000 1.069 21 S HN 1.046 nan 8.310 nan 0.000 0.500 22 K N 1.099 121.406 120.400 -0.154 0.000 2.403 22 K HA 0.201 4.521 4.320 -0.000 0.000 0.199 22 K C -0.884 175.654 176.600 -0.103 0.000 1.199 22 K CA 0.486 56.712 56.287 -0.102 0.000 0.924 22 K CB 0.272 32.719 32.500 -0.088 0.000 1.137 22 K HN 0.829 nan 8.250 nan 0.000 0.510 23 T N 1.106 115.569 114.554 -0.152 0.000 0.600 23 T HA -0.102 4.248 4.350 -0.000 0.000 0.767 23 T C -0.653 173.998 174.700 -0.083 0.000 0.991 23 T CA 0.588 62.618 62.100 -0.117 0.000 4.044 23 T CB -0.984 67.836 68.868 -0.079 0.000 2.284 23 T HN 0.285 nan 8.240 nan 0.000 0.395 24 V N 0.580 120.446 119.914 -0.080 0.000 3.202 24 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 24 V C 1.441 177.507 176.094 -0.047 0.000 1.283 24 V CA -1.034 61.232 62.300 -0.055 0.000 1.065 24 V CB 1.929 33.720 31.823 -0.053 0.000 1.079 24 V HN 0.633 nan 8.190 nan 0.000 0.448 25 K N 1.135 121.515 120.400 -0.034 0.000 2.049 25 K HA -0.182 4.138 4.320 -0.000 0.000 0.219 25 K C 1.366 177.948 176.600 -0.030 0.000 1.056 25 K CA 2.398 58.669 56.287 -0.027 0.000 0.946 25 K CB -0.682 31.805 32.500 -0.020 0.000 0.723 25 K HN 1.092 nan 8.250 nan 0.000 0.453 26 G N 0.838 109.619 108.800 -0.032 0.000 3.541 26 G HA2 0.411 4.371 3.960 -0.000 0.000 0.253 26 G HA3 0.411 4.371 3.960 -0.000 0.000 0.253 26 G C 0.178 175.050 174.900 -0.046 0.000 1.017 26 G CA 0.323 45.404 45.100 -0.031 0.000 1.832 26 G HN 0.586 nan 8.290 nan 0.000 0.649 27 G N 0.713 109.480 108.800 -0.055 0.000 2.610 27 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.304 27 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.304 27 G C -0.074 174.747 174.900 -0.132 0.000 1.309 27 G CA -0.599 44.453 45.100 -0.079 0.000 0.906 27 G HN 0.945 nan 8.290 nan 0.000 0.521 28 R N -0.932 119.440 120.500 -0.214 0.000 2.486 28 R HA 0.755 5.095 4.340 -0.000 0.000 0.286 28 R C -0.655 175.344 176.300 -0.502 0.000 0.999 28 R CA -0.841 55.048 56.100 -0.352 0.000 0.993 28 R CB 1.960 31.990 30.300 -0.450 0.000 1.084 28 R HN 0.915 nan 8.270 nan 0.000 0.487 29 I N 2.154 122.462 120.570 -0.436 0.000 2.389 29 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 29 I C -1.285 174.604 176.117 -0.380 0.000 0.999 29 I CA -1.592 59.481 61.300 -0.379 0.000 1.129 29 I CB 0.910 38.816 38.000 -0.156 0.000 1.288 29 I HN 0.570 nan 8.210 nan 0.000 0.444 30 F N 5.296 125.207 119.950 -0.064 0.000 2.375 30 F HA 0.604 5.131 4.527 -0.000 0.000 0.333 30 F C 0.990 176.700 175.800 -0.151 0.000 1.104 30 F CA 0.089 58.002 58.000 -0.144 0.000 1.149 30 F CB 1.158 40.037 39.000 -0.201 0.000 1.190 30 F HN 0.466 nan 8.300 nan 0.000 0.533 31 S N 0.734 116.409 115.700 -0.043 0.000 2.841 31 S HA 0.726 5.196 4.470 -0.000 0.000 0.318 31 S C -1.377 173.029 174.600 -0.322 0.000 1.127 31 S CA -0.782 57.394 58.200 -0.040 0.000 0.883 31 S CB 1.565 64.774 63.200 0.016 0.000 1.271 31 S HN 0.348 nan 8.310 nan 0.000 0.567 32 F N 0.788 120.753 119.950 0.024 0.000 2.603 32 F HA 0.635 5.162 4.527 -0.000 0.000 0.317 32 F C 0.429 176.191 175.800 -0.062 0.000 1.066 32 F CA -0.546 57.450 58.000 -0.007 0.000 0.941 32 F CB 2.280 41.269 39.000 -0.018 0.000 1.291 32 F HN 0.631 nan 8.300 nan 0.000 0.472 33 T N -0.366 114.252 114.554 0.108 0.000 2.907 33 T HA 0.903 5.253 4.350 -0.000 0.000 0.292 33 T C -1.168 173.478 174.700 -0.090 0.000 1.043 33 T CA -0.853 61.178 62.100 -0.114 0.000 1.003 33 T CB 1.824 70.638 68.868 -0.091 0.000 1.084 33 T HN 0.941 nan 8.240 nan 0.000 0.483 34 A N 2.422 125.090 122.820 -0.254 0.000 2.359 34 A HA 0.713 5.033 4.320 -0.000 0.000 0.303 34 A C -1.285 176.282 177.584 -0.029 0.000 1.066 34 A CA -0.773 51.207 52.037 -0.095 0.000 0.730 34 A CB 1.334 20.285 19.000 -0.080 0.000 1.211 34 A HN 0.831 nan 8.150 nan 0.000 0.439 35 L N 3.143 124.427 121.223 0.102 0.000 2.287 35 L HA 0.779 5.119 4.340 -0.000 0.000 0.287 35 L C 0.402 177.353 176.870 0.134 0.000 1.022 35 L CA 0.534 55.495 54.840 0.201 0.000 0.814 35 L CB 1.322 43.508 42.059 0.211 0.000 1.217 35 L HN 0.912 nan 8.230 nan 0.000 0.420 36 T N 1.810 116.458 114.554 0.157 0.000 2.901 36 T HA 0.866 5.216 4.350 -0.000 0.000 0.293 36 T C -0.970 173.814 174.700 0.139 0.000 1.084 36 T CA -0.783 61.382 62.100 0.108 0.000 1.008 36 T CB 1.736 70.640 68.868 0.061 0.000 1.170 36 T HN 0.297 nan 8.240 nan 0.000 0.509 37 V N 1.267 121.237 119.914 0.094 0.000 2.808 37 V HA 0.776 4.896 4.120 -0.000 0.000 0.308 37 V C -0.523 175.605 176.094 0.057 0.000 1.099 37 V CA -0.614 61.744 62.300 0.096 0.000 0.920 37 V CB 1.931 33.804 31.823 0.083 0.000 1.014 37 V HN 1.217 nan 8.190 nan 0.000 0.425 38 V N 1.250 121.196 119.914 0.053 0.000 2.962 38 V HA 1.144 5.264 4.120 -0.000 0.000 0.313 38 V C -0.203 175.911 176.094 0.034 0.000 1.099 38 V CA -0.174 62.146 62.300 0.034 0.000 0.971 38 V CB 1.844 33.680 31.823 0.022 0.000 1.028 38 V HN 1.375 nan 8.190 nan 0.000 0.430 39 G N 1.842 110.658 108.800 0.027 0.000 2.655 39 G HA2 0.471 4.431 3.960 -0.000 0.000 0.296 39 G HA3 0.471 4.431 3.960 -0.000 0.000 0.296 39 G C -0.301 174.614 174.900 0.024 0.000 1.485 39 G CA 0.194 45.309 45.100 0.026 0.000 0.869 39 G HN 1.005 nan 8.290 nan 0.000 0.540 40 D N -0.248 120.165 120.400 0.022 0.000 2.264 40 D HA 0.152 4.792 4.640 -0.000 0.000 0.208 40 D C 1.775 178.089 176.300 0.024 0.000 0.966 40 D CA 1.459 55.470 54.000 0.019 0.000 0.864 40 D CB -0.102 40.707 40.800 0.015 0.000 0.933 40 D HN 1.896 nan 8.370 nan 0.000 0.499 41 G N 0.531 109.351 108.800 0.033 0.000 2.176 41 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 41 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 41 G C 0.125 175.051 174.900 0.044 0.000 0.986 41 G CA 0.131 45.260 45.100 0.048 0.000 0.643 41 G HN 0.631 nan 8.290 nan 0.000 0.522 42 N N -0.449 118.269 118.700 0.030 0.000 2.716 42 N HA 0.465 5.205 4.740 -0.000 0.000 0.245 42 N C 0.884 176.405 175.510 0.019 0.000 1.495 42 N CA 0.523 53.587 53.050 0.023 0.000 0.759 42 N CB 0.047 38.542 38.487 0.014 0.000 1.261 42 N HN 1.361 nan 8.380 nan 0.000 0.515 43 G N 1.862 110.674 108.800 0.019 0.000 2.603 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.245 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.245 43 G C -0.667 174.244 174.900 0.017 0.000 1.195 43 G CA -0.604 44.504 45.100 0.014 0.000 0.953 43 G HN 0.592 nan 8.290 nan 0.000 0.566 44 R N -0.578 119.932 120.500 0.018 0.000 4.020 44 R HA 0.026 4.366 4.340 -0.000 0.000 0.101 44 R C -0.349 175.967 176.300 0.026 0.000 0.577 44 R CA 1.064 57.176 56.100 0.021 0.000 0.768 44 R CB -1.014 29.296 30.300 0.017 0.000 1.441 44 R HN 1.047 nan 8.270 nan 0.000 0.222 45 V N 1.522 121.456 119.914 0.034 0.000 2.686 45 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 45 V C 0.623 176.758 176.094 0.068 0.000 1.065 45 V CA -0.691 61.636 62.300 0.046 0.000 0.894 45 V CB 2.361 34.210 31.823 0.043 0.000 1.004 45 V HN 0.804 nan 8.190 nan 0.000 0.424 46 G N 2.699 111.544 108.800 0.075 0.000 2.563 46 G HA2 0.838 4.798 3.960 -0.000 0.000 0.302 46 G HA3 0.838 4.798 3.960 -0.000 0.000 0.302 46 G C -1.487 173.503 174.900 0.151 0.000 1.301 46 G CA -0.669 44.483 45.100 0.086 0.000 0.965 46 G HN 0.905 nan 8.290 nan 0.000 0.480 47 F N 0.220 120.177 119.950 0.012 0.000 2.563 47 F HA 0.892 5.419 4.527 -0.000 0.000 0.316 47 F C -0.024 175.797 175.800 0.036 0.000 1.076 47 F CA -1.230 56.781 58.000 0.018 0.000 0.921 47 F CB 2.202 41.207 39.000 0.008 0.000 1.209 47 F HN 0.759 nan 8.300 nan 0.000 0.462 48 G N 2.047 110.805 108.800 -0.071 0.000 2.574 48 G HA2 0.435 4.394 3.960 -0.000 0.000 0.299 48 G HA3 0.435 4.394 3.960 -0.000 0.000 0.299 48 G C -2.047 172.931 174.900 0.131 0.000 1.298 48 G CA -0.697 44.315 45.100 -0.146 0.000 0.952 48 G HN 0.936 nan 8.290 nan 0.000 0.477 49 Y N 1.078 121.356 120.300 -0.037 0.000 2.917 49 Y HA 0.512 5.062 4.550 -0.000 0.000 0.177 49 Y C 1.352 177.270 175.900 0.030 0.000 0.935 49 Y CA 0.888 59.019 58.100 0.051 0.000 1.653 49 Y CB 0.599 39.108 38.460 0.081 0.000 1.223 49 Y HN 1.328 nan 8.280 nan 0.000 0.443 50 G N 2.815 111.559 108.800 -0.093 0.000 2.892 50 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.686 50 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.686 50 G C -1.345 173.360 174.900 -0.325 0.000 1.244 50 G CA 0.066 45.071 45.100 -0.158 0.000 0.947 50 G HN 0.652 nan 8.290 nan 0.000 0.584 51 K N 0.955 121.254 120.400 -0.168 0.000 2.444 51 K HA 0.971 5.291 4.320 -0.000 0.000 0.252 51 K C -0.258 176.329 176.600 -0.022 0.000 0.993 51 K CA -0.661 55.555 56.287 -0.119 0.000 0.847 51 K CB 2.470 34.920 32.500 -0.084 0.000 1.340 51 K HN 2.300 nan 8.250 nan 0.000 0.446 52 A N 0.618 123.456 122.820 0.030 0.000 2.569 52 A HA 0.308 4.627 4.320 -0.000 0.000 0.292 52 A C 0.083 177.745 177.584 0.129 0.000 1.032 52 A CA -0.766 51.304 52.037 0.056 0.000 0.669 52 A CB 1.359 20.376 19.000 0.029 0.000 1.290 52 A HN 0.804 nan 8.150 nan 0.000 0.422 53 R N -0.017 120.554 120.500 0.117 0.000 2.091 53 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 53 R C 0.212 176.666 176.300 0.257 0.000 1.136 53 R CA 1.814 58.018 56.100 0.174 0.000 0.959 53 R CB 0.042 30.408 30.300 0.110 0.000 0.856 53 R HN 0.800 nan 8.270 nan 0.000 0.437 54 E N -0.794 119.476 120.200 0.116 0.000 2.250 54 E HA 0.080 4.430 4.350 -0.000 0.000 0.269 54 E C 0.954 177.486 176.600 -0.113 0.000 1.018 54 E CA -0.535 55.860 56.400 -0.008 0.000 0.873 54 E CB 2.113 31.792 29.700 -0.034 0.000 1.134 54 E HN -0.113 nan 8.360 nan 0.000 0.403 55 V N 3.215 122.913 119.914 -0.360 0.000 2.323 55 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 55 V C -1.103 174.884 176.094 -0.179 0.000 1.041 55 V CA 1.488 63.558 62.300 -0.382 0.000 1.025 55 V CB -1.237 30.230 31.823 -0.594 0.000 0.656 55 V HN 0.669 nan 8.190 nan 0.000 0.451 56 P HA -0.193 nan 4.420 nan 0.000 0.215 56 P C 1.680 178.942 177.300 -0.064 0.000 1.157 56 P CA 2.294 65.340 63.100 -0.090 0.000 0.868 56 P CB -0.121 31.532 31.700 -0.078 0.000 0.788 57 A N 0.392 123.179 122.820 -0.055 0.000 1.986 57 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 57 A C 2.472 180.037 177.584 -0.032 0.000 1.171 57 A CA 2.435 54.452 52.037 -0.033 0.000 0.640 57 A CB -1.475 17.515 19.000 -0.018 0.000 0.811 57 A HN 0.281 nan 8.150 nan 0.000 0.451 58 A N 0.588 123.385 122.820 -0.039 0.000 1.840 58 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 58 A C 2.083 179.633 177.584 -0.056 0.000 1.198 58 A CA 1.527 53.538 52.037 -0.043 0.000 0.608 58 A CB -0.871 18.118 19.000 -0.019 0.000 0.839 58 A HN 1.099 nan 8.150 nan 0.000 0.443 59 I N -1.340 119.198 120.570 -0.053 0.000 2.315 59 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 59 I C 2.185 178.282 176.117 -0.034 0.000 1.125 59 I CA 2.502 63.777 61.300 -0.042 0.000 1.392 59 I CB -0.669 37.307 38.000 -0.040 0.000 1.065 59 I HN 0.522 nan 8.210 nan 0.000 0.424 60 Q N 1.516 121.295 119.800 -0.035 0.000 1.969 60 Q HA -0.248 4.092 4.340 -0.000 0.000 0.198 60 Q C 2.423 178.407 176.000 -0.027 0.000 0.978 60 Q CA 1.705 57.492 55.803 -0.028 0.000 0.830 60 Q CB -0.244 28.478 28.738 -0.027 0.000 0.896 60 Q HN 0.617 nan 8.270 nan 0.000 0.431 61 K N -0.236 120.146 120.400 -0.029 0.000 2.242 61 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 61 K C 1.752 178.332 176.600 -0.033 0.000 1.045 61 K CA 1.204 57.473 56.287 -0.029 0.000 0.930 61 K CB -0.129 32.353 32.500 -0.030 0.000 0.726 61 K HN 0.310 nan 8.250 nan 0.000 0.462 62 A N 0.762 123.558 122.820 -0.039 0.000 1.854 62 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 62 A C 2.043 179.615 177.584 -0.020 0.000 1.192 62 A CA 1.242 53.259 52.037 -0.034 0.000 0.611 62 A CB -0.357 18.621 19.000 -0.036 0.000 0.832 62 A HN 0.207 nan 8.150 nan 0.000 0.442 63 M N -0.013 119.578 119.600 -0.015 0.000 2.089 63 M HA -0.187 4.293 4.480 -0.000 0.000 0.257 63 M C 2.092 178.381 176.300 -0.017 0.000 1.071 63 M CA 1.976 57.270 55.300 -0.010 0.000 1.096 63 M CB -1.416 31.179 32.600 -0.009 0.000 1.330 63 M HN 0.662 nan 8.290 nan 0.000 0.403 64 E N 0.916 121.103 120.200 -0.021 0.000 2.033 64 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 64 E C 1.847 178.426 176.600 -0.035 0.000 1.011 64 E CA 1.506 57.892 56.400 -0.024 0.000 0.815 64 E CB -0.185 29.502 29.700 -0.021 0.000 0.755 64 E HN 0.340 nan 8.360 nan 0.000 0.451 65 K N 0.038 120.412 120.400 -0.044 0.000 2.144 65 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 65 K C 2.018 178.557 176.600 -0.101 0.000 1.047 65 K CA 1.503 57.747 56.287 -0.072 0.000 0.927 65 K CB -0.465 31.990 32.500 -0.076 0.000 0.716 65 K HN 0.281 nan 8.250 nan 0.000 0.454 66 A N 1.083 123.857 122.820 -0.078 0.000 2.072 66 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 66 A C 1.923 179.484 177.584 -0.039 0.000 1.156 66 A CA 0.355 52.349 52.037 -0.072 0.000 0.701 66 A CB -0.066 18.921 19.000 -0.021 0.000 0.816 66 A HN 0.155 nan 8.150 nan 0.000 0.458 67 R N 0.331 120.813 120.500 -0.029 0.000 2.120 67 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 67 R C 0.498 176.785 176.300 -0.022 0.000 1.123 67 R CA 0.736 56.825 56.100 -0.018 0.000 0.975 67 R CB -0.412 29.879 30.300 -0.015 0.000 0.866 67 R HN 0.452 nan 8.270 nan 0.000 0.446 68 R N 0.453 120.931 120.500 -0.036 0.000 2.603 68 R HA 0.142 4.482 4.340 -0.000 0.000 0.231 68 R C 0.720 176.985 176.300 -0.059 0.000 1.263 68 R CA -0.950 55.127 56.100 -0.038 0.000 1.102 68 R CB -0.517 29.759 30.300 -0.040 0.000 1.527 68 R HN 0.046 nan 8.270 nan 0.000 0.554 69 N N -0.230 118.434 118.700 -0.059 0.000 2.693 69 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 69 N C -0.916 174.575 175.510 -0.031 0.000 1.119 69 N CA 0.612 53.618 53.050 -0.073 0.000 0.717 69 N CB -0.377 37.998 38.487 -0.188 0.000 1.071 69 N HN 0.549 nan 8.380 nan 0.000 0.555 70 M N 1.306 120.901 119.600 -0.009 0.000 2.113 70 M HA 0.361 4.840 4.480 -0.000 0.000 0.352 70 M C 0.273 176.589 176.300 0.026 0.000 1.170 70 M CA -0.355 54.955 55.300 0.016 0.000 1.053 70 M CB 1.030 33.636 32.600 0.010 0.000 1.601 70 M HN 0.188 nan 8.290 nan 0.000 0.459 71 I N 4.289 124.884 120.570 0.042 0.000 3.062 71 I HA 0.367 4.537 4.170 -0.000 0.000 0.316 71 I C -0.517 175.620 176.117 0.032 0.000 1.041 71 I CA -0.712 60.612 61.300 0.040 0.000 1.069 71 I CB 1.770 39.803 38.000 0.056 0.000 1.300 71 I HN 0.687 nan 8.210 nan 0.000 0.518 72 N N 2.256 120.973 118.700 0.028 0.000 2.400 72 N HA 0.440 5.180 4.740 -0.000 0.000 0.288 72 N C -1.492 174.029 175.510 0.019 0.000 1.024 72 N CA -0.671 52.392 53.050 0.022 0.000 0.894 72 N CB 2.141 40.639 38.487 0.019 0.000 1.173 72 N HN 0.130 nan 8.380 nan 0.000 0.487 73 V N 1.666 121.588 119.914 0.013 0.000 2.398 73 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 73 V C 0.362 176.457 176.094 0.002 0.000 1.026 73 V CA -0.656 61.647 62.300 0.005 0.000 0.868 73 V CB 1.354 33.175 31.823 -0.003 0.000 0.982 73 V HN 0.837 nan 8.190 nan 0.000 0.443 74 A N 5.991 128.812 122.820 0.001 0.000 3.033 74 A HA 0.411 4.731 4.320 -0.000 0.000 0.250 74 A C 0.317 177.895 177.584 -0.010 0.000 1.633 74 A CA -0.196 51.843 52.037 0.003 0.000 1.290 74 A CB -0.889 18.120 19.000 0.015 0.000 1.048 74 A HN 0.785 nan 8.150 nan 0.000 0.648 75 L N 0.794 122.010 121.223 -0.013 0.000 2.573 75 L HA -0.066 4.274 4.340 -0.000 0.000 0.290 75 L C 0.699 177.562 176.870 -0.012 0.000 1.247 75 L CA 0.470 55.299 54.840 -0.018 0.000 0.876 75 L CB 0.219 42.275 42.059 -0.006 0.000 1.123 75 L HN 0.718 nan 8.230 nan 0.000 0.505 76 N N 2.500 121.189 118.700 -0.018 0.000 2.321 76 N HA 0.284 5.024 4.740 -0.000 0.000 0.299 76 N C 0.322 175.829 175.510 -0.005 0.000 1.048 76 N CA 0.001 53.046 53.050 -0.008 0.000 0.836 76 N CB 1.099 39.581 38.487 -0.008 0.000 1.269 76 N HN 0.744 nan 8.380 nan 0.000 0.486 77 N N 1.977 120.677 118.700 -0.000 0.000 2.635 77 N HA -0.305 4.435 4.740 -0.000 0.000 0.174 77 N C 0.061 175.572 175.510 0.003 0.000 0.435 77 N CA 1.965 55.015 53.050 0.001 0.000 1.657 77 N CB -1.559 36.928 38.487 0.001 0.000 1.371 77 N HN 0.703 nan 8.380 nan 0.000 0.396 78 G N 0.692 109.497 108.800 0.007 0.000 4.908 78 G HA2 0.401 4.361 3.960 -0.000 0.000 0.267 78 G HA3 0.401 4.361 3.960 -0.000 0.000 0.267 78 G C -0.297 174.622 174.900 0.033 0.000 0.958 78 G CA 1.104 46.217 45.100 0.022 0.000 0.743 78 G HN 0.863 nan 8.290 nan 0.000 0.410 79 T N -0.847 113.709 114.554 0.004 0.000 2.731 79 T HA 0.576 4.925 4.350 -0.000 0.000 0.300 79 T C -0.764 173.906 174.700 -0.050 0.000 1.283 79 T CA -0.641 61.449 62.100 -0.016 0.000 1.005 79 T CB 1.008 69.868 68.868 -0.013 0.000 1.420 79 T HN -0.068 nan 8.240 nan 0.000 0.503 80 L N 2.184 123.356 121.223 -0.085 0.000 2.476 80 L HA 0.260 4.600 4.340 -0.000 0.000 0.264 80 L C 1.361 178.157 176.870 -0.123 0.000 1.224 80 L CA 0.450 55.206 54.840 -0.140 0.000 0.821 80 L CB 0.458 42.404 42.059 -0.189 0.000 1.101 80 L HN 0.892 nan 8.230 nan 0.000 0.488 81 Q N 0.036 119.731 119.800 -0.175 0.000 2.389 81 Q HA 0.078 4.417 4.340 -0.000 0.000 0.198 81 Q C -0.105 175.871 176.000 -0.041 0.000 0.967 81 Q CA 0.499 56.255 55.803 -0.079 0.000 0.863 81 Q CB -0.131 28.599 28.738 -0.014 0.000 0.987 81 Q HN 0.792 nan 8.270 nan 0.000 0.557 82 H N -0.446 118.620 119.070 -0.006 0.000 2.595 82 H HA 0.619 5.174 4.556 -0.000 0.000 0.346 82 H C -2.595 172.724 175.328 -0.015 0.000 1.181 82 H CA -2.848 53.201 56.048 0.002 0.000 1.242 82 H CB 0.384 30.153 29.762 0.013 0.000 1.652 82 H HN -0.120 nan 8.280 nan 0.000 0.548 83 P HA 0.182 nan 4.420 nan 0.000 0.279 83 P C -0.915 176.485 177.300 0.166 0.000 1.239 83 P CA -0.428 62.693 63.100 0.036 0.000 0.789 83 P CB 1.710 33.491 31.700 0.136 0.000 0.933 84 V N 2.970 122.873 119.914 -0.019 0.000 2.709 84 V HA 0.498 4.618 4.120 -0.000 0.000 0.308 84 V C -0.542 175.602 176.094 0.084 0.000 1.062 84 V CA -0.925 61.435 62.300 0.100 0.000 0.901 84 V CB 2.174 34.033 31.823 0.060 0.000 1.003 84 V HN 0.508 nan 8.190 nan 0.000 0.425 85 K N 3.492 124.007 120.400 0.192 0.000 2.123 85 K HA 0.881 5.201 4.320 -0.000 0.000 0.248 85 K C -0.251 176.429 176.600 0.133 0.000 0.969 85 K CA 0.027 56.451 56.287 0.228 0.000 0.882 85 K CB 1.944 34.594 32.500 0.251 0.000 1.080 85 K HN 1.055 nan 8.250 nan 0.000 0.441 86 G N 0.626 109.501 108.800 0.126 0.000 2.746 86 G HA2 0.546 4.506 3.960 -0.000 0.000 0.297 86 G HA3 0.546 4.506 3.960 -0.000 0.000 0.297 86 G C -1.494 173.462 174.900 0.093 0.000 1.426 86 G CA -0.622 44.530 45.100 0.088 0.000 0.989 86 G HN 0.524 nan 8.290 nan 0.000 0.520 87 V N -1.156 118.808 119.914 0.083 0.000 3.158 87 V HA 0.932 5.052 4.120 -0.000 0.000 0.311 87 V C -0.819 175.355 176.094 0.134 0.000 1.181 87 V CA -1.150 61.204 62.300 0.089 0.000 1.054 87 V CB 2.234 34.093 31.823 0.061 0.000 1.085 87 V HN 1.239 nan 8.190 nan 0.000 0.446 88 H N -0.411 118.658 119.070 -0.002 0.000 3.098 88 H HA 0.264 4.820 4.556 -0.000 0.000 0.293 88 H C 0.123 175.442 175.328 -0.015 0.000 1.231 88 H CA 0.511 56.551 56.048 -0.013 0.000 1.592 88 H CB 1.507 31.249 29.762 -0.034 0.000 2.251 88 H HN 1.101 nan 8.280 nan 0.000 0.415 89 T N 2.995 117.534 114.554 -0.025 0.000 13.588 89 T HA -0.299 4.050 4.350 -0.000 0.000 0.411 89 T C 1.510 176.250 174.700 0.067 0.000 1.448 89 T CA 2.819 64.951 62.100 0.053 0.000 2.302 89 T CB -1.403 67.575 68.868 0.183 0.000 2.729 89 T HN 0.831 nan 8.240 nan 0.000 0.423 90 G N 0.464 109.313 108.800 0.081 0.000 2.777 90 G HA2 0.323 4.282 3.960 -0.000 0.000 0.211 90 G HA3 0.323 4.282 3.960 -0.000 0.000 0.211 90 G C 0.383 175.317 174.900 0.058 0.000 1.149 90 G CA 0.732 45.864 45.100 0.053 0.000 0.785 90 G HN 0.668 nan 8.290 nan 0.000 0.536 91 S N 1.481 117.224 115.700 0.071 0.000 2.452 91 S HA 0.461 4.931 4.470 -0.000 0.000 0.284 91 S C -0.167 174.483 174.600 0.084 0.000 1.171 91 S CA -0.607 57.632 58.200 0.064 0.000 1.064 91 S CB 1.010 64.229 63.200 0.032 0.000 0.967 91 S HN 0.211 nan 8.310 nan 0.000 0.484 92 R N 2.634 123.199 120.500 0.108 0.000 2.215 92 R HA 0.489 4.829 4.340 -0.000 0.000 0.336 92 R C -0.741 175.669 176.300 0.185 0.000 0.996 92 R CA -0.421 55.764 56.100 0.143 0.000 0.847 92 R CB 0.720 31.112 30.300 0.153 0.000 1.127 92 R HN 0.344 nan 8.270 nan 0.000 0.465 93 V N 4.020 124.032 119.914 0.163 0.000 2.994 93 V HA 0.677 4.797 4.120 -0.000 0.000 0.318 93 V C -0.967 175.294 176.094 0.279 0.000 1.085 93 V CA -0.696 61.699 62.300 0.159 0.000 0.998 93 V CB 2.042 33.905 31.823 0.067 0.000 1.063 93 V HN 0.714 nan 8.190 nan 0.000 0.447 94 F N 5.391 125.375 119.950 0.056 0.000 2.680 94 F HA 0.647 5.174 4.527 -0.000 0.000 0.315 94 F C -1.345 174.472 175.800 0.028 0.000 1.099 94 F CA -0.942 57.097 58.000 0.064 0.000 1.033 94 F CB 1.462 40.538 39.000 0.127 0.000 1.285 94 F HN 0.500 nan 8.300 nan 0.000 0.457 95 M N 4.546 123.513 119.600 -1.054 0.000 2.501 95 M HA 0.565 5.044 4.480 -0.000 0.000 0.293 95 M C -2.055 173.649 176.300 -0.993 0.000 1.192 95 M CA -0.660 54.104 55.300 -0.893 0.000 0.886 95 M CB 2.420 34.794 32.600 -0.377 0.000 1.710 95 M HN 0.662 nan 8.290 nan 0.000 0.457 96 Q N 2.789 122.239 119.800 -0.583 0.000 2.245 96 Q HA 0.521 4.861 4.340 -0.000 0.000 0.256 96 Q C -2.247 173.656 176.000 -0.163 0.000 0.942 96 Q CA -1.437 54.205 55.803 -0.268 0.000 0.896 96 Q CB 2.517 31.233 28.738 -0.037 0.000 1.272 96 Q HN 0.485 nan 8.270 nan 0.000 0.442 97 P HA -0.076 nan 4.420 nan 0.000 0.206 97 P C -0.620 176.654 177.300 -0.042 0.000 1.093 97 P CA 0.676 63.728 63.100 -0.081 0.000 0.703 97 P CB -0.021 31.641 31.700 -0.064 0.000 0.622 98 A N -1.021 121.788 122.820 -0.018 0.000 2.435 98 A HA 0.021 4.341 4.320 -0.000 0.000 0.686 98 A C 0.530 178.111 177.584 -0.004 0.000 0.139 98 A CA 0.144 52.180 52.037 -0.002 0.000 0.032 98 A CB -2.376 16.629 19.000 0.007 0.000 3.974 98 A HN 0.690 nan 8.150 nan 0.000 0.548 99 S N 1.373 117.075 115.700 0.003 0.000 2.573 99 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 99 S C 0.225 174.829 174.600 0.006 0.000 1.346 99 S CA 0.635 58.838 58.200 0.005 0.000 1.034 99 S CB 0.615 63.819 63.200 0.007 0.000 0.879 99 S HN 1.964 nan 8.310 nan 0.000 0.528 100 E N 1.423 121.629 120.200 0.010 0.000 2.331 100 E HA 0.541 4.891 4.350 -0.000 0.000 0.272 100 E C 0.761 177.368 176.600 0.011 0.000 1.036 100 E CA -0.363 56.043 56.400 0.011 0.000 0.864 100 E CB 0.650 30.363 29.700 0.022 0.000 1.035 100 E HN 0.632 nan 8.360 nan 0.000 0.408 101 G N 1.436 110.241 108.800 0.009 0.000 3.159 101 G HA2 0.101 4.061 3.960 -0.000 0.000 0.232 101 G HA3 0.101 4.061 3.960 -0.000 0.000 0.232 101 G C 0.584 175.489 174.900 0.009 0.000 1.116 101 G CA 0.335 45.441 45.100 0.009 0.000 0.767 101 G HN 0.584 nan 8.290 nan 0.000 0.547 102 T N -1.217 113.343 114.554 0.010 0.000 3.266 102 T HA 0.368 4.718 4.350 -0.000 0.000 0.264 102 T C 0.613 175.323 174.700 0.017 0.000 0.839 102 T CA 0.648 62.754 62.100 0.011 0.000 0.828 102 T CB 0.610 69.481 68.868 0.006 0.000 1.255 102 T HN 1.381 nan 8.240 nan 0.000 0.652 103 G N 2.112 110.921 108.800 0.015 0.000 2.981 103 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 103 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 103 G C -0.079 174.813 174.900 -0.014 0.000 1.068 103 G CA -0.348 44.764 45.100 0.019 0.000 0.806 103 G HN 1.217 nan 8.290 nan 0.000 0.568 104 I N 0.892 121.433 120.570 -0.048 0.000 6.399 104 I HA -0.253 3.917 4.170 -0.000 0.000 0.126 104 I C 0.707 176.787 176.117 -0.060 0.000 1.513 104 I CA 1.094 62.343 61.300 -0.084 0.000 2.479 104 I CB -0.360 37.546 38.000 -0.156 0.000 2.875 104 I HN 1.014 nan 8.210 nan 0.000 0.285 105 I N 4.769 125.310 120.570 -0.047 0.000 2.312 105 I HA 0.862 5.032 4.170 -0.000 0.000 0.291 105 I C 0.288 176.376 176.117 -0.048 0.000 1.031 105 I CA 0.350 61.628 61.300 -0.038 0.000 1.293 105 I CB 1.285 39.271 38.000 -0.023 0.000 1.403 105 I HN 0.431 nan 8.210 nan 0.000 0.484 106 A N 4.094 126.884 122.820 -0.050 0.000 2.483 106 A HA 0.794 5.114 4.320 -0.000 0.000 0.294 106 A C -0.311 177.243 177.584 -0.051 0.000 1.077 106 A CA -0.348 51.655 52.037 -0.056 0.000 0.633 106 A CB 0.170 19.129 19.000 -0.069 0.000 1.318 106 A HN 0.958 nan 8.150 nan 0.000 0.455 107 G N -0.376 108.391 108.800 -0.055 0.000 2.539 107 G HA2 0.570 4.530 3.960 -0.000 0.000 0.258 107 G HA3 0.570 4.530 3.960 -0.000 0.000 0.258 107 G C 0.671 175.545 174.900 -0.043 0.000 1.202 107 G CA 0.278 45.350 45.100 -0.046 0.000 0.851 107 G HN 1.662 nan 8.290 nan 0.000 0.556 108 G N -0.884 107.896 108.800 -0.033 0.000 2.647 108 G HA2 0.533 4.493 3.960 -0.000 0.000 0.234 108 G HA3 0.533 4.493 3.960 -0.000 0.000 0.234 108 G C 0.743 175.623 174.900 -0.033 0.000 1.252 108 G CA 1.056 46.139 45.100 -0.028 0.000 0.846 108 G HN 2.242 nan 8.290 nan 0.000 0.589 109 A N 1.574 124.375 122.820 -0.031 0.000 2.434 109 A HA 0.159 4.479 4.320 -0.000 0.000 0.685 109 A C 1.406 178.958 177.584 -0.054 0.000 0.145 109 A CA 1.378 53.391 52.037 -0.040 0.000 0.062 109 A CB -1.568 17.407 19.000 -0.042 0.000 3.970 109 A HN 2.880 nan 8.150 nan 0.000 0.548 110 M N -0.613 118.950 119.600 -0.062 0.000 2.811 110 M HA -0.339 4.141 4.480 -0.000 0.000 0.164 110 M C 0.589 176.845 176.300 -0.073 0.000 0.665 110 M CA 2.851 58.108 55.300 -0.071 0.000 0.594 110 M CB -1.531 31.024 32.600 -0.075 0.000 2.167 110 M HN 1.324 nan 8.290 nan 0.000 0.367 111 R N -0.054 120.408 120.500 -0.063 0.000 2.446 111 R HA 0.522 4.862 4.340 -0.000 0.000 0.254 111 R C 1.689 177.954 176.300 -0.059 0.000 0.918 111 R CA 0.807 56.867 56.100 -0.068 0.000 1.069 111 R CB 0.303 30.569 30.300 -0.056 0.000 1.194 111 R HN 0.564 nan 8.270 nan 0.000 0.534 112 A N 0.417 123.211 122.820 -0.044 0.000 1.972 112 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 112 A C 1.845 179.412 177.584 -0.029 0.000 1.467 112 A CA 0.730 52.750 52.037 -0.028 0.000 0.631 112 A CB -1.140 17.853 19.000 -0.011 0.000 1.143 112 A HN 0.146 nan 8.150 nan 0.000 0.502 113 V N -0.450 119.449 119.914 -0.025 0.000 2.428 113 V HA -0.254 3.866 4.120 -0.000 0.000 0.255 113 V C 2.148 178.219 176.094 -0.038 0.000 1.080 113 V CA 2.740 65.029 62.300 -0.018 0.000 1.083 113 V CB -0.769 31.037 31.823 -0.030 0.000 0.665 113 V HN 0.384 nan 8.190 nan 0.000 0.461 114 L N 0.458 121.642 121.223 -0.065 0.000 2.072 114 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 114 L C 2.633 179.426 176.870 -0.128 0.000 1.079 114 L CA 2.438 57.221 54.840 -0.096 0.000 0.752 114 L CB -0.976 41.015 42.059 -0.112 0.000 0.906 114 L HN 0.602 nan 8.230 nan 0.000 0.436 115 E N -0.408 119.717 120.200 -0.126 0.000 2.017 115 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 115 E C 2.147 178.713 176.600 -0.057 0.000 0.997 115 E CA 2.304 58.612 56.400 -0.154 0.000 0.804 115 E CB -0.191 29.458 29.700 -0.085 0.000 0.757 115 E HN 0.378 nan 8.360 nan 0.000 0.448 116 V N -0.629 119.277 119.914 -0.014 0.000 2.626 116 V HA -0.061 4.059 4.120 -0.000 0.000 0.252 116 V C 2.331 178.438 176.094 0.021 0.000 1.067 116 V CA 1.767 64.079 62.300 0.020 0.000 1.081 116 V CB -0.875 30.960 31.823 0.020 0.000 0.686 116 V HN 0.327 nan 8.190 nan 0.000 0.468 117 A N 0.589 123.409 122.820 -0.000 0.000 2.024 117 A HA 0.215 4.535 4.320 -0.000 0.000 0.220 117 A C 2.355 179.952 177.584 0.021 0.000 1.164 117 A CA 2.026 54.065 52.037 0.003 0.000 0.643 117 A CB -1.119 17.869 19.000 -0.019 0.000 0.806 117 A HN 1.897 nan 8.150 nan 0.000 0.451 118 G N -2.079 106.745 108.800 0.041 0.000 2.176 118 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.232 118 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.232 118 G C 0.441 175.441 174.900 0.167 0.000 0.986 118 G CA 0.520 45.699 45.100 0.131 0.000 0.643 118 G HN 1.807 nan 8.290 nan 0.000 0.522 119 V N -1.623 118.299 119.914 0.013 0.000 2.614 119 V HA 0.763 4.883 4.120 -0.000 0.000 0.291 119 V C 0.038 176.055 176.094 -0.128 0.000 1.049 119 V CA -0.405 61.882 62.300 -0.021 0.000 1.038 119 V CB 1.161 32.937 31.823 -0.079 0.000 0.980 119 V HN 0.369 nan 8.190 nan 0.000 0.481 120 H N 4.231 123.281 119.070 -0.032 0.000 3.177 120 H HA 0.482 5.037 4.556 -0.000 0.000 0.314 120 H C 0.301 175.612 175.328 -0.028 0.000 1.059 120 H CA 0.246 56.278 56.048 -0.027 0.000 1.515 120 H CB 1.041 30.791 29.762 -0.020 0.000 1.672 120 H HN 1.108 nan 8.280 nan 0.000 0.514 121 N N -0.016 118.692 118.700 0.012 0.000 2.462 121 N HA -0.149 4.591 4.740 -0.000 0.000 0.283 121 N C -0.603 174.887 175.510 -0.032 0.000 1.604 121 N CA 0.318 53.370 53.050 0.004 0.000 3.168 121 N CB -0.068 38.425 38.487 0.009 0.000 1.596 121 N HN 0.192 nan 8.380 nan 0.000 1.139 122 V N 1.167 121.045 119.914 -0.060 0.000 3.083 122 V HA 0.249 4.369 4.120 -0.000 0.000 0.303 122 V C 0.350 176.401 176.094 -0.073 0.000 1.151 122 V CA -0.219 62.033 62.300 -0.079 0.000 1.275 122 V CB -0.043 31.710 31.823 -0.116 0.000 0.950 122 V HN 0.279 nan 8.190 nan 0.000 0.506 123 L N 3.513 124.694 121.223 -0.069 0.000 2.325 123 L HA 0.889 5.229 4.340 -0.000 0.000 0.279 123 L C 0.384 177.202 176.870 -0.086 0.000 1.054 123 L CA 0.340 55.150 54.840 -0.050 0.000 0.804 123 L CB 1.061 43.117 42.059 -0.003 0.000 1.200 123 L HN 1.146 nan 8.230 nan 0.000 0.436 124 A N 2.405 125.187 122.820 -0.064 0.000 2.532 124 A HA 0.949 5.269 4.320 -0.000 0.000 0.290 124 A C -1.108 176.461 177.584 -0.026 0.000 1.143 124 A CA -0.667 51.325 52.037 -0.074 0.000 0.728 124 A CB 1.945 20.886 19.000 -0.098 0.000 1.317 124 A HN 0.643 nan 8.150 nan 0.000 0.414 125 K N -0.148 120.240 120.400 -0.019 0.000 2.570 125 K HA 0.592 4.912 4.320 -0.000 0.000 0.256 125 K C -1.248 175.236 176.600 -0.194 0.000 0.939 125 K CA -0.219 55.981 56.287 -0.146 0.000 0.833 125 K CB 1.789 34.135 32.500 -0.257 0.000 1.318 125 K HN 1.357 nan 8.250 nan 0.000 0.433 126 A N 3.879 126.567 122.820 -0.220 0.000 2.289 126 A HA 0.541 4.861 4.320 -0.000 0.000 0.298 126 A C -1.382 176.053 177.584 -0.247 0.000 1.208 126 A CA -0.260 51.688 52.037 -0.150 0.000 0.845 126 A CB 0.031 18.983 19.000 -0.080 0.000 1.125 126 A HN 0.616 nan 8.150 nan 0.000 0.517 127 Y N 1.355 121.676 120.300 0.035 0.000 2.534 127 Y HA 0.579 5.129 4.550 -0.000 0.000 0.329 127 Y C 1.296 177.204 175.900 0.014 0.000 1.154 127 Y CA 0.601 58.713 58.100 0.019 0.000 1.192 127 Y CB 1.822 40.290 38.460 0.012 0.000 1.275 127 Y HN 1.309 nan 8.280 nan 0.000 0.491 128 G N 0.442 109.358 108.800 0.194 0.000 2.509 128 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.259 128 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.259 128 G C -0.180 174.759 174.900 0.065 0.000 1.169 128 G CA -0.264 44.898 45.100 0.105 0.000 0.953 128 G HN 0.803 nan 8.290 nan 0.000 0.563 129 S N -0.122 115.607 115.700 0.049 0.000 2.537 129 S HA 0.412 4.882 4.470 -0.000 0.000 0.286 129 S C 1.375 175.988 174.600 0.021 0.000 1.299 129 S CA 1.355 59.574 58.200 0.031 0.000 1.067 129 S CB 0.754 63.970 63.200 0.028 0.000 0.864 129 S HN 1.539 nan 8.310 nan 0.000 0.494 130 T N 4.533 119.093 114.554 0.011 0.000 3.244 130 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 130 T C 0.450 175.145 174.700 -0.009 0.000 1.024 130 T CA -0.465 61.633 62.100 -0.004 0.000 0.920 130 T CB -0.801 68.064 68.868 -0.007 0.000 1.042 130 T HN 0.614 nan 8.240 nan 0.000 0.572 131 N N 2.960 121.656 118.700 -0.007 0.000 2.416 131 N HA 0.094 4.834 4.740 -0.000 0.000 0.265 131 N C -1.382 174.106 175.510 -0.036 0.000 1.195 131 N CA -1.710 51.333 53.050 -0.013 0.000 0.943 131 N CB 1.690 40.172 38.487 -0.007 0.000 1.115 131 N HN 0.201 nan 8.380 nan 0.000 0.481 132 P HA -0.222 nan 4.420 nan 0.000 0.214 132 P C 1.462 178.705 177.300 -0.095 0.000 1.172 132 P CA 1.388 64.461 63.100 -0.044 0.000 0.925 132 P CB 0.165 31.866 31.700 0.001 0.000 0.793 133 I N -0.231 120.290 120.570 -0.081 0.000 2.462 133 I HA -0.256 3.914 4.170 -0.000 0.000 0.259 133 I C 1.987 177.925 176.117 -0.300 0.000 1.156 133 I CA 1.634 62.838 61.300 -0.160 0.000 1.417 133 I CB -1.004 36.890 38.000 -0.176 0.000 1.088 133 I HN 0.025 nan 8.210 nan 0.000 0.442 134 N N -0.758 117.798 118.700 -0.240 0.000 2.508 134 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 134 N C 1.947 177.316 175.510 -0.236 0.000 1.034 134 N CA 1.101 53.971 53.050 -0.300 0.000 0.885 134 N CB -0.767 37.646 38.487 -0.124 0.000 1.135 134 N HN 0.302 nan 8.380 nan 0.000 0.435 135 V N 1.500 121.329 119.914 -0.143 0.000 2.233 135 V HA -0.042 4.078 4.120 -0.000 0.000 0.247 135 V C 1.123 177.122 176.094 -0.160 0.000 1.050 135 V CA 1.348 63.583 62.300 -0.109 0.000 1.010 135 V CB -0.521 31.261 31.823 -0.069 0.000 0.637 135 V HN 0.084 nan 8.190 nan 0.000 0.444 136 V N 2.909 122.710 119.914 -0.188 0.000 2.266 136 V HA 0.406 4.526 4.120 -0.000 0.000 0.240 136 V C 0.792 176.604 176.094 -0.470 0.000 1.225 136 V CA 1.343 63.498 62.300 -0.241 0.000 1.237 136 V CB -0.588 31.134 31.823 -0.169 0.000 1.343 136 V HN 0.834 nan 8.190 nan 0.000 0.496 137 R N 3.503 123.748 120.500 -0.425 0.000 1.979 137 R HA 0.066 4.405 4.340 -0.000 0.000 0.028 137 R C 1.748 177.891 176.300 -0.262 0.000 0.822 137 R CA 0.745 56.508 56.100 -0.560 0.000 3.465 137 R CB -1.096 28.746 30.300 -0.763 0.000 0.778 137 R HN 0.524 nan 8.270 nan 0.000 0.573 138 A N 0.719 123.430 122.820 -0.182 0.000 2.024 138 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 138 A C 1.998 179.564 177.584 -0.030 0.000 1.164 138 A CA 2.392 54.410 52.037 -0.032 0.000 0.643 138 A CB -0.813 18.195 19.000 0.012 0.000 0.806 138 A HN 0.707 nan 8.150 nan 0.000 0.451 139 T N -2.427 112.083 114.554 -0.073 0.000 2.894 139 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 139 T C 1.713 176.383 174.700 -0.049 0.000 1.043 139 T CA 1.187 63.253 62.100 -0.057 0.000 1.141 139 T CB -0.449 68.375 68.868 -0.074 0.000 0.873 139 T HN 0.109 nan 8.240 nan 0.000 0.449 140 I N 2.603 123.132 120.570 -0.068 0.000 2.163 140 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 140 I C 2.446 178.569 176.117 0.009 0.000 1.085 140 I CA 1.584 62.872 61.300 -0.021 0.000 1.347 140 I CB -0.525 37.475 38.000 -0.001 0.000 1.044 140 I HN 0.338 nan 8.210 nan 0.000 0.408 141 D N -0.026 120.380 120.400 0.010 0.000 2.348 141 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 141 D C 2.066 178.387 176.300 0.035 0.000 0.970 141 D CA 1.078 55.103 54.000 0.042 0.000 0.889 141 D CB 0.089 40.928 40.800 0.066 0.000 0.912 141 D HN 0.456 nan 8.370 nan 0.000 0.524 142 G N -0.019 108.791 108.800 0.017 0.000 2.712 142 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.212 142 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.212 142 G C 1.627 176.530 174.900 0.006 0.000 1.142 142 G CA 0.000 45.111 45.100 0.018 0.000 0.789 142 G HN 0.215 nan 8.290 nan 0.000 0.535 143 L N -0.616 120.607 121.223 -0.000 0.000 2.388 143 L HA 0.221 4.561 4.340 -0.000 0.000 0.209 143 L C 2.467 179.345 176.870 0.013 0.000 1.061 143 L CA 0.439 55.273 54.840 -0.010 0.000 0.834 143 L CB -0.271 41.776 42.059 -0.020 0.000 1.029 143 L HN 0.204 nan 8.230 nan 0.000 0.473 144 E N 2.032 122.248 120.200 0.026 0.000 2.035 144 E HA -0.319 4.031 4.350 -0.000 0.000 0.204 144 E C 1.734 178.359 176.600 0.042 0.000 1.025 144 E CA 2.246 58.667 56.400 0.036 0.000 0.835 144 E CB -0.312 29.415 29.700 0.045 0.000 0.764 144 E HN 0.587 nan 8.360 nan 0.000 0.457 145 N N 1.534 120.263 118.700 0.048 0.000 2.258 145 N HA -0.239 4.501 4.740 -0.000 0.000 0.187 145 N C 1.407 176.963 175.510 0.077 0.000 1.012 145 N CA 0.970 54.054 53.050 0.057 0.000 0.870 145 N CB -0.886 37.636 38.487 0.059 0.000 0.977 145 N HN 0.336 nan 8.380 nan 0.000 0.434 146 M N 2.185 121.837 119.600 0.086 0.000 2.260 146 M HA -0.032 4.448 4.480 -0.000 0.000 0.348 146 M C -0.924 175.458 176.300 0.137 0.000 1.342 146 M CA -0.169 55.217 55.300 0.142 0.000 1.040 146 M CB 0.307 32.928 32.600 0.035 0.000 1.810 146 M HN 0.114 nan 8.290 nan 0.000 0.453 147 N N 3.077 121.907 118.700 0.216 0.000 2.487 147 N HA 0.277 5.017 4.740 -0.000 0.000 0.292 147 N C -0.895 174.683 175.510 0.114 0.000 1.108 147 N CA -0.731 52.393 53.050 0.124 0.000 0.956 147 N CB 1.149 39.679 38.487 0.073 0.000 1.176 147 N HN 0.655 nan 8.380 nan 0.000 0.484 148 S N 0.616 116.356 115.700 0.066 0.000 2.808 148 S HA 0.013 4.483 4.470 -0.000 0.000 0.342 148 S C -1.413 173.218 174.600 0.052 0.000 1.154 148 S CA -0.713 57.517 58.200 0.049 0.000 1.476 148 S CB -0.264 62.956 63.200 0.033 0.000 1.290 148 S HN 0.577 nan 8.310 nan 0.000 0.582 149 P HA -0.178 nan 4.420 nan 0.000 0.213 149 P C 1.175 178.499 177.300 0.039 0.000 1.170 149 P CA 1.358 64.497 63.100 0.064 0.000 0.889 149 P CB -0.030 31.711 31.700 0.068 0.000 0.782 150 E N -0.846 119.372 120.200 0.030 0.000 2.516 150 E HA 0.008 4.358 4.350 -0.000 0.000 0.199 150 E C 0.993 177.605 176.600 0.019 0.000 1.069 150 E CA 0.472 56.885 56.400 0.021 0.000 0.876 150 E CB -0.406 29.304 29.700 0.017 0.000 0.843 150 E HN 0.208 nan 8.360 nan 0.000 0.530 151 M N 0.928 120.541 119.600 0.022 0.000 2.687 151 M HA 0.078 4.558 4.480 -0.000 0.000 0.413 151 M C 1.301 177.613 176.300 0.020 0.000 1.216 151 M CA 0.068 55.379 55.300 0.018 0.000 0.871 151 M CB 1.007 33.618 32.600 0.017 0.000 1.481 151 M HN 0.091 nan 8.290 nan 0.000 0.521 152 V N -1.490 118.437 119.914 0.022 0.000 2.720 152 V HA -0.083 4.037 4.120 -0.000 0.000 0.256 152 V C 2.427 178.529 176.094 0.013 0.000 1.082 152 V CA 1.718 64.030 62.300 0.020 0.000 1.101 152 V CB -1.600 30.236 31.823 0.020 0.000 0.693 152 V HN 0.400 nan 8.190 nan 0.000 0.479 153 A N 1.065 123.892 122.820 0.012 0.000 1.971 153 A HA -0.187 4.133 4.320 -0.000 0.000 0.222 153 A C 2.528 180.117 177.584 0.009 0.000 1.182 153 A CA 3.117 55.159 52.037 0.009 0.000 0.649 153 A CB -1.247 17.759 19.000 0.009 0.000 0.818 153 A HN 1.179 nan 8.150 nan 0.000 0.458 154 A N 0.780 123.606 122.820 0.010 0.000 2.182 154 A HA -0.396 3.924 4.320 -0.000 0.000 0.235 154 A C 1.926 179.514 177.584 0.007 0.000 1.757 154 A CA 3.494 55.537 52.037 0.009 0.000 0.923 154 A CB -0.940 18.067 19.000 0.011 0.000 0.784 154 A HN 0.715 nan 8.150 nan 0.000 0.514 155 K N 0.148 120.552 120.400 0.007 0.000 2.148 155 K HA 0.039 4.358 4.320 -0.000 0.000 0.204 155 K C 1.405 178.006 176.600 0.003 0.000 1.050 155 K CA 0.918 57.208 56.287 0.004 0.000 0.942 155 K CB -0.332 32.170 32.500 0.003 0.000 0.724 155 K HN 0.452 nan 8.250 nan 0.000 0.446 156 R N 0.262 120.764 120.500 0.004 0.000 3.255 156 R HA 0.048 4.388 4.340 -0.000 0.000 0.268 156 R C 1.611 177.913 176.300 0.004 0.000 1.121 156 R CA 1.186 57.289 56.100 0.004 0.000 1.133 156 R CB -0.894 29.410 30.300 0.006 0.000 1.038 156 R HN 0.450 nan 8.270 nan 0.000 0.523 157 G N 0.585 109.387 108.800 0.004 0.000 4.674 157 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.322 157 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.322 157 G C 0.244 175.146 174.900 0.003 0.000 1.649 157 G CA 1.538 46.640 45.100 0.004 0.000 1.604 157 G HN 0.693 nan 8.290 nan 0.000 0.855 158 K N 0.000 120.402 120.400 0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.289 56.287 0.003 0.000 0.838 158 K CB 0.000 32.502 32.500 0.003 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543