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 3g18_1_B DATA FIRST_RESID 4 DATA SEQUENCE RRVDVMDVMN RLILAMDLMN RDDALRVTGE VREYIDTVKI GYPLVLSEGM DATA SEQUENCE DIIAEFRKRF GCRIIADFKV ADIPETNEKI CRATFKAGAD AIIVHGFPGA DATA SEQUENCE DSVRACLNVA EEMGREVFLL TEMSHPGAEM FIQGAADEIA RMGVDLGVKN DATA SEQUENCE YVGPSTRPER LSRLREIIGQ DSFLISPXXX XXXXXXGETL RFADAIIVGR DATA SEQUENCE SIYLADNPAA AAAGIIESIK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.337 176.300 0.062 0.000 0.893 4 R CA 0.000 56.146 56.100 0.077 0.000 0.921 4 R CB 0.000 30.346 30.300 0.077 0.000 0.687 5 R N 2.137 122.685 120.500 0.079 0.000 2.312 5 R HA 0.291 4.628 4.340 -0.004 0.000 0.311 5 R C 0.814 177.129 176.300 0.025 0.000 1.004 5 R CA -0.494 55.638 56.100 0.052 0.000 0.902 5 R CB 1.666 32.007 30.300 0.069 0.000 1.073 5 R HN 0.500 nan 8.270 nan 0.000 0.457 6 V N 1.960 121.880 119.914 0.009 0.000 2.490 6 V HA -0.217 3.901 4.120 -0.004 0.000 0.250 6 V C 1.426 177.504 176.094 -0.027 0.000 1.061 6 V CA 2.212 64.507 62.300 -0.008 0.000 1.064 6 V CB -0.483 31.336 31.823 -0.007 0.000 0.670 6 V HN 0.840 nan 8.190 nan 0.000 0.461 7 D N 0.885 121.272 120.400 -0.023 0.000 2.349 7 D HA -0.008 4.630 4.640 -0.004 0.000 0.224 7 D C 0.626 176.884 176.300 -0.071 0.000 1.029 7 D CA 0.648 54.624 54.000 -0.040 0.000 0.879 7 D CB -0.131 40.654 40.800 -0.024 0.000 0.906 7 D HN 0.478 nan 8.370 nan 0.000 0.528 8 V N -2.010 117.851 119.914 -0.090 0.000 2.919 8 V HA 0.524 4.642 4.120 -0.004 0.000 0.316 8 V C 0.596 176.494 176.094 -0.325 0.000 1.077 8 V CA -1.543 60.636 62.300 -0.201 0.000 0.977 8 V CB 1.647 33.395 31.823 -0.125 0.000 1.039 8 V HN 0.110 nan 8.190 nan 0.000 0.441 9 M N 0.950 120.224 119.600 -0.543 0.000 2.250 9 M HA 0.326 4.804 4.480 -0.004 0.000 0.337 9 M C -0.245 175.806 176.300 -0.415 0.000 1.161 9 M CA 0.535 55.558 55.300 -0.462 0.000 1.088 9 M CB 0.006 32.349 32.600 -0.428 0.000 1.639 9 M HN 0.798 nan 8.290 nan 0.000 0.447 10 D N 3.473 123.773 120.400 -0.166 0.000 2.317 10 D HA 0.361 4.999 4.640 -0.004 0.000 0.234 10 D C -1.387 174.923 176.300 0.016 0.000 1.112 10 D CA -0.371 53.604 54.000 -0.042 0.000 0.840 10 D CB 1.404 42.196 40.800 -0.014 0.000 1.078 10 D HN 0.530 nan 8.370 nan 0.000 0.486 11 V N 6.003 125.982 119.914 0.108 0.000 2.350 11 V HA 0.189 4.307 4.120 -0.004 0.000 0.276 11 V C 0.825 176.988 176.094 0.116 0.000 1.028 11 V CA -0.727 61.658 62.300 0.142 0.000 0.860 11 V CB 1.238 33.216 31.823 0.258 0.000 0.990 11 V HN 0.619 nan 8.190 nan 0.000 0.453 12 M N 5.291 124.943 119.600 0.087 0.000 2.284 12 M HA 0.105 4.582 4.480 -0.004 0.000 0.351 12 M C 1.008 177.361 176.300 0.088 0.000 1.443 12 M CA 1.104 56.450 55.300 0.076 0.000 1.031 12 M CB -0.746 31.891 32.600 0.062 0.000 1.893 12 M HN 0.867 nan 8.290 nan 0.000 0.456 13 N N 2.800 121.549 118.700 0.082 0.000 2.778 13 N HA -0.252 4.486 4.740 -0.004 0.000 0.249 13 N C -0.714 174.841 175.510 0.076 0.000 1.069 13 N CA 0.875 53.973 53.050 0.079 0.000 0.831 13 N CB -0.890 37.654 38.487 0.095 0.000 1.142 13 N HN 0.846 nan 8.380 nan 0.000 0.573 14 R N -2.189 118.366 120.500 0.092 0.000 3.641 14 R HA -0.200 4.137 4.340 -0.004 0.000 0.286 14 R C -0.971 175.374 176.300 0.077 0.000 1.153 14 R CA 0.917 57.075 56.100 0.096 0.000 0.775 14 R CB -1.542 28.800 30.300 0.070 0.000 1.215 14 R HN 0.328 nan 8.270 nan 0.000 0.474 15 L N 0.870 122.142 121.223 0.080 0.000 2.372 15 L HA 0.530 4.867 4.340 -0.004 0.000 0.274 15 L C -0.483 176.430 176.870 0.072 0.000 0.988 15 L CA -0.618 54.261 54.840 0.064 0.000 0.833 15 L CB 1.536 43.626 42.059 0.053 0.000 1.236 15 L HN 0.097 nan 8.230 nan 0.000 0.410 16 I N 5.156 125.763 120.570 0.062 0.000 2.359 16 I HA 0.313 4.480 4.170 -0.004 0.000 0.294 16 I C -0.616 175.533 176.117 0.053 0.000 0.987 16 I CA -0.852 60.483 61.300 0.057 0.000 1.225 16 I CB 1.794 39.816 38.000 0.037 0.000 1.366 16 I HN 0.485 nan 8.210 nan 0.000 0.466 17 L N 7.041 128.305 121.223 0.068 0.000 2.281 17 L HA 0.527 4.865 4.340 -0.004 0.000 0.285 17 L C 0.233 177.156 176.870 0.087 0.000 1.074 17 L CA 0.066 54.961 54.840 0.091 0.000 0.817 17 L CB 0.978 43.106 42.059 0.116 0.000 1.168 17 L HN 0.684 nan 8.230 nan 0.000 0.434 18 A N 6.204 129.093 122.820 0.115 0.000 2.506 18 A HA 0.427 4.744 4.320 -0.004 0.000 0.320 18 A C 0.029 177.706 177.584 0.154 0.000 1.424 18 A CA -0.512 51.588 52.037 0.104 0.000 1.044 18 A CB -0.368 18.702 19.000 0.116 0.000 1.140 18 A HN 0.760 nan 8.150 nan 0.000 0.538 19 M N 3.042 122.670 119.600 0.047 0.000 2.725 19 M HA 0.215 4.693 4.480 -0.004 0.000 0.322 19 M C -0.511 175.690 176.300 -0.165 0.000 1.393 19 M CA -0.691 54.587 55.300 -0.037 0.000 1.452 19 M CB -0.511 32.111 32.600 0.037 0.000 1.242 19 M HN 0.519 nan 8.290 nan 0.000 0.487 20 D N 3.172 123.370 120.400 -0.336 0.000 2.328 20 D HA 0.126 4.764 4.640 -0.004 0.000 0.221 20 D C 0.206 176.303 176.300 -0.339 0.000 1.072 20 D CA 0.255 54.096 54.000 -0.266 0.000 0.850 20 D CB 0.087 40.830 40.800 -0.096 0.000 0.922 20 D HN 0.480 nan 8.370 nan 0.000 0.516 21 L N 0.430 121.372 121.223 -0.468 0.000 2.461 21 L HA 0.173 4.511 4.340 -0.004 0.000 0.272 21 L C 1.656 178.458 176.870 -0.113 0.000 1.197 21 L CA 0.005 54.677 54.840 -0.280 0.000 0.836 21 L CB 0.775 42.692 42.059 -0.237 0.000 1.105 21 L HN -0.237 nan 8.230 nan 0.000 0.477 22 M N 1.125 120.690 119.600 -0.057 0.000 2.371 22 M HA 0.097 4.575 4.480 -0.004 0.000 0.246 22 M C 0.088 176.392 176.300 0.007 0.000 1.103 22 M CA 0.064 55.354 55.300 -0.017 0.000 1.010 22 M CB 0.048 32.642 32.600 -0.009 0.000 1.457 22 M HN 0.532 nan 8.290 nan 0.000 0.486 23 N N 0.898 119.606 118.700 0.012 0.000 2.419 23 N HA 0.178 4.916 4.740 -0.004 0.000 0.277 23 N C 0.678 176.223 175.510 0.057 0.000 1.006 23 N CA -0.255 52.813 53.050 0.031 0.000 0.923 23 N CB 1.162 39.665 38.487 0.026 0.000 1.140 23 N HN 0.048 nan 8.380 nan 0.000 0.488 24 R N 2.756 123.297 120.500 0.068 0.000 2.091 24 R HA -0.153 4.185 4.340 -0.004 0.000 0.238 24 R C 0.327 176.681 176.300 0.090 0.000 1.136 24 R CA 1.831 57.992 56.100 0.102 0.000 0.959 24 R CB -0.112 30.239 30.300 0.085 0.000 0.856 24 R HN 0.660 nan 8.270 nan 0.000 0.437 25 D N 0.712 121.148 120.400 0.060 0.000 2.092 25 D HA -0.168 4.469 4.640 -0.004 0.000 0.193 25 D C 1.506 177.839 176.300 0.056 0.000 0.994 25 D CA 1.510 55.540 54.000 0.049 0.000 0.828 25 D CB -0.409 40.413 40.800 0.037 0.000 0.963 25 D HN 0.327 nan 8.370 nan 0.000 0.450 26 D N 0.409 120.842 120.400 0.055 0.000 2.117 26 D HA -0.061 4.577 4.640 -0.004 0.000 0.198 26 D C 2.040 178.384 176.300 0.075 0.000 0.982 26 D CA 1.140 55.174 54.000 0.056 0.000 0.828 26 D CB -0.329 40.498 40.800 0.044 0.000 0.967 26 D HN 0.135 nan 8.370 nan 0.000 0.464 27 A N 1.010 123.894 122.820 0.105 0.000 1.883 27 A HA -0.138 4.180 4.320 -0.004 0.000 0.217 27 A C 2.407 180.109 177.584 0.197 0.000 1.186 27 A CA 1.022 53.179 52.037 0.199 0.000 0.624 27 A CB -0.829 18.355 19.000 0.307 0.000 0.822 27 A HN 0.193 nan 8.150 nan 0.000 0.444 28 L N -1.318 119.969 121.223 0.107 0.000 2.093 28 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 28 L C 2.794 179.702 176.870 0.063 0.000 1.085 28 L CA 1.545 56.399 54.840 0.024 0.000 0.755 28 L CB -0.484 41.586 42.059 0.017 0.000 0.904 28 L HN 0.470 nan 8.230 nan 0.000 0.435 29 R N 0.159 120.686 120.500 0.046 0.000 2.073 29 R HA -0.151 4.186 4.340 -0.004 0.000 0.234 29 R C 2.212 178.494 176.300 -0.029 0.000 1.134 29 R CA 1.720 57.831 56.100 0.017 0.000 0.952 29 R CB -0.197 30.122 30.300 0.031 0.000 0.850 29 R HN 0.136 nan 8.270 nan 0.000 0.433 30 V N 0.411 120.327 119.914 0.004 0.000 2.307 30 V HA -0.220 3.898 4.120 -0.004 0.000 0.245 30 V C 2.271 178.325 176.094 -0.066 0.000 1.045 30 V CA 2.316 64.623 62.300 0.011 0.000 1.024 30 V CB -0.613 31.266 31.823 0.094 0.000 0.651 30 V HN 0.484 nan 8.190 nan 0.000 0.449 31 T N 0.501 114.991 114.554 -0.107 0.000 2.684 31 T HA -0.140 4.208 4.350 -0.004 0.000 0.267 31 T C 1.927 176.189 174.700 -0.731 0.000 1.036 31 T CA 1.647 63.592 62.100 -0.258 0.000 1.148 31 T CB -0.751 68.036 68.868 -0.136 0.000 0.863 31 T HN 0.617 nan 8.240 nan 0.000 0.436 32 G N 1.077 109.204 108.800 -1.122 0.000 2.422 32 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.218 32 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.218 32 G C 1.408 176.023 174.900 -0.475 0.000 1.146 32 G CA 0.614 44.979 45.100 -1.225 0.000 0.769 32 G HN 0.523 nan 8.290 nan 0.000 0.547 33 E N -0.331 119.710 120.200 -0.265 0.000 2.347 33 E HA -0.018 4.329 4.350 -0.004 0.000 0.196 33 E C 2.288 178.866 176.600 -0.036 0.000 1.008 33 E CA 0.944 57.281 56.400 -0.105 0.000 0.852 33 E CB 0.134 29.808 29.700 -0.043 0.000 0.783 33 E HN 0.508 nan 8.360 nan 0.000 0.505 34 V N -1.921 117.955 119.914 -0.063 0.000 3.427 34 V HA 0.266 4.383 4.120 -0.004 0.000 0.305 34 V C 1.646 177.748 176.094 0.014 0.000 1.412 34 V CA -0.217 62.130 62.300 0.078 0.000 1.086 34 V CB 0.501 32.375 31.823 0.084 0.000 0.964 34 V HN -0.049 nan 8.190 nan 0.000 0.439 35 R N 3.190 123.609 120.500 -0.135 0.000 2.159 35 R HA -0.162 4.176 4.340 -0.004 0.000 0.237 35 R C 2.049 178.281 176.300 -0.113 0.000 1.131 35 R CA 2.249 58.273 56.100 -0.127 0.000 0.982 35 R CB -0.579 29.611 30.300 -0.183 0.000 0.868 35 R HN 0.847 nan 8.270 nan 0.000 0.453 36 E N -1.726 118.345 120.200 -0.216 0.000 2.418 36 E HA -0.175 4.173 4.350 -0.004 0.000 0.197 36 E C 0.703 177.011 176.600 -0.487 0.000 1.026 36 E CA 1.014 57.183 56.400 -0.385 0.000 0.862 36 E CB -0.119 29.244 29.700 -0.562 0.000 0.799 36 E HN 0.542 nan 8.360 nan 0.000 0.518 37 Y N 0.357 120.647 120.300 -0.017 0.000 2.589 37 Y HA 0.395 4.943 4.550 -0.004 0.000 0.271 37 Y C 0.951 176.855 175.900 0.006 0.000 1.107 37 Y CA -0.495 57.602 58.100 -0.005 0.000 1.273 37 Y CB 1.082 39.537 38.460 -0.008 0.000 1.266 37 Y HN -0.115 nan 8.280 nan 0.000 0.504 38 I N 1.538 122.194 120.570 0.143 0.000 2.465 38 I HA 0.175 4.342 4.170 -0.004 0.000 0.291 38 I C -0.453 175.705 176.117 0.069 0.000 1.014 38 I CA -0.478 60.883 61.300 0.102 0.000 1.093 38 I CB 1.806 39.867 38.000 0.100 0.000 1.267 38 I HN 0.108 nan 8.210 nan 0.000 0.431 39 D N 2.366 122.809 120.400 0.073 0.000 2.469 39 D HA 0.068 4.706 4.640 -0.004 0.000 0.213 39 D C -0.089 176.263 176.300 0.086 0.000 1.135 39 D CA 0.057 54.100 54.000 0.072 0.000 0.834 39 D CB 0.703 41.536 40.800 0.056 0.000 1.009 39 D HN 0.298 nan 8.370 nan 0.000 0.507 40 T N 0.436 115.043 114.554 0.088 0.000 2.881 40 T HA 0.507 4.855 4.350 -0.004 0.000 0.291 40 T C -0.738 174.009 174.700 0.078 0.000 0.990 40 T CA -0.541 61.607 62.100 0.081 0.000 0.976 40 T CB 2.313 71.230 68.868 0.081 0.000 0.970 40 T HN -0.133 nan 8.240 nan 0.000 0.438 41 V N 3.447 123.405 119.914 0.074 0.000 2.540 41 V HA 0.532 4.650 4.120 -0.004 0.000 0.302 41 V C -0.040 176.034 176.094 -0.033 0.000 1.035 41 V CA -1.019 61.318 62.300 0.063 0.000 0.873 41 V CB 2.062 33.984 31.823 0.165 0.000 0.992 41 V HN 0.726 nan 8.190 nan 0.000 0.428 42 K N 4.847 125.214 120.400 -0.056 0.000 2.240 42 K HA 0.590 4.908 4.320 -0.004 0.000 0.271 42 K C -1.265 175.250 176.600 -0.141 0.000 1.018 42 K CA -0.537 55.675 56.287 -0.125 0.000 0.874 42 K CB 0.839 33.269 32.500 -0.116 0.000 1.098 42 K HN 0.477 nan 8.250 nan 0.000 0.458 43 I N 3.115 123.561 120.570 -0.206 0.000 2.530 43 I HA 0.415 4.583 4.170 -0.004 0.000 0.297 43 I C 0.699 176.740 176.117 -0.126 0.000 1.011 43 I CA -0.517 60.663 61.300 -0.200 0.000 1.107 43 I CB 1.378 39.199 38.000 -0.297 0.000 1.285 43 I HN 0.841 nan 8.210 nan 0.000 0.436 44 G N 3.606 112.385 108.800 -0.036 0.000 3.016 44 G HA2 0.409 4.367 3.960 -0.004 0.000 0.270 44 G HA3 0.409 4.367 3.960 -0.004 0.000 0.270 44 G C 0.247 175.206 174.900 0.098 0.000 1.352 44 G CA -0.265 44.860 45.100 0.042 0.000 1.060 44 G HN 0.564 nan 8.290 nan 0.000 0.538 45 Y N 0.301 120.639 120.300 0.064 0.000 2.274 45 Y HA -0.075 4.473 4.550 -0.003 0.000 0.290 45 Y C 0.069 175.925 175.900 -0.072 0.000 1.145 45 Y CA 1.140 59.169 58.100 -0.117 0.000 1.203 45 Y CB -0.533 37.808 38.460 -0.198 0.000 0.984 45 Y HN 0.332 nan 8.280 nan 0.000 0.533 46 P HA -0.236 nan 4.420 nan 0.000 0.215 46 P C 1.592 178.909 177.300 0.029 0.000 1.157 46 P CA 1.351 64.480 63.100 0.048 0.000 0.874 46 P CB -0.011 31.704 31.700 0.024 0.000 0.790 47 L N -0.948 120.288 121.223 0.021 0.000 2.068 47 L HA -0.065 4.272 4.340 -0.004 0.000 0.204 47 L C 2.198 179.086 176.870 0.030 0.000 1.076 47 L CA 1.699 56.544 54.840 0.010 0.000 0.753 47 L CB -1.167 40.876 42.059 -0.027 0.000 0.910 47 L HN -0.210 nan 8.230 nan 0.000 0.439 48 V N -0.110 119.838 119.914 0.056 0.000 2.343 48 V HA -0.288 3.830 4.120 -0.004 0.000 0.247 48 V C 2.515 178.635 176.094 0.044 0.000 1.051 48 V CA 1.985 64.329 62.300 0.073 0.000 1.036 48 V CB -0.491 31.417 31.823 0.142 0.000 0.654 48 V HN 0.430 nan 8.190 nan 0.000 0.451 49 L N -0.756 120.487 121.223 0.032 0.000 2.217 49 L HA -0.067 4.271 4.340 -0.004 0.000 0.211 49 L C 2.454 179.316 176.870 -0.013 0.000 1.107 49 L CA 1.129 55.956 54.840 -0.021 0.000 0.783 49 L CB -0.456 41.562 42.059 -0.068 0.000 0.919 49 L HN 0.286 nan 8.230 nan 0.000 0.442 50 S N -0.738 114.964 115.700 0.004 0.000 2.406 50 S HA -0.033 4.435 4.470 -0.004 0.000 0.224 50 S C 1.585 176.192 174.600 0.013 0.000 1.030 50 S CA 0.808 59.011 58.200 0.005 0.000 0.958 50 S CB 0.127 63.332 63.200 0.008 0.000 0.811 50 S HN 0.382 nan 8.310 nan 0.000 0.489 51 E N 0.113 120.327 120.200 0.023 0.000 2.511 51 E HA 0.343 4.691 4.350 -0.004 0.000 0.209 51 E C 0.768 177.387 176.600 0.033 0.000 0.986 51 E CA 0.256 56.675 56.400 0.032 0.000 0.974 51 E CB 0.945 30.675 29.700 0.051 0.000 1.030 51 E HN 0.402 nan 8.360 nan 0.000 0.490 52 G N 1.676 110.493 108.800 0.029 0.000 2.650 52 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.686 52 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.686 52 G C 0.504 175.431 174.900 0.046 0.000 1.205 52 G CA -0.263 44.855 45.100 0.030 0.000 0.781 52 G HN -0.085 nan 8.290 nan 0.000 0.648 53 M N 0.452 120.082 119.600 0.051 0.000 2.460 53 M HA -0.024 4.453 4.480 -0.004 0.000 0.263 53 M C 1.784 178.120 176.300 0.061 0.000 1.071 53 M CA 1.352 56.695 55.300 0.073 0.000 1.096 53 M CB -0.797 31.852 32.600 0.082 0.000 1.408 53 M HN 0.622 nan 8.290 nan 0.000 0.463 54 D N 0.335 120.765 120.400 0.050 0.000 2.351 54 D HA -0.107 4.530 4.640 -0.004 0.000 0.216 54 D C 1.763 178.100 176.300 0.062 0.000 0.968 54 D CA 0.618 54.646 54.000 0.047 0.000 0.899 54 D CB -0.185 40.637 40.800 0.036 0.000 0.907 54 D HN 0.300 nan 8.370 nan 0.000 0.514 55 I N 0.726 121.341 120.570 0.074 0.000 2.454 55 I HA -0.178 3.989 4.170 -0.004 0.000 0.254 55 I C 1.965 178.166 176.117 0.140 0.000 1.156 55 I CA 0.719 62.094 61.300 0.126 0.000 1.433 55 I CB -0.013 38.053 38.000 0.111 0.000 1.082 55 I HN -0.071 nan 8.210 nan 0.000 0.432 56 I N 0.149 120.749 120.570 0.050 0.000 2.202 56 I HA -0.264 3.903 4.170 -0.004 0.000 0.242 56 I C 2.575 178.744 176.117 0.087 0.000 1.091 56 I CA 1.277 62.588 61.300 0.019 0.000 1.368 56 I CB -0.668 37.331 38.000 -0.002 0.000 1.058 56 I HN 0.241 nan 8.210 nan 0.000 0.410 57 A N 0.306 123.167 122.820 0.068 0.000 1.933 57 A HA -0.275 4.042 4.320 -0.004 0.000 0.218 57 A C 2.286 179.895 177.584 0.041 0.000 1.175 57 A CA 2.019 54.086 52.037 0.050 0.000 0.628 57 A CB -0.647 18.373 19.000 0.033 0.000 0.814 57 A HN 0.531 nan 8.150 nan 0.000 0.444 58 E N -1.329 118.908 120.200 0.060 0.000 2.072 58 E HA -0.178 4.169 4.350 -0.004 0.000 0.191 58 E C 1.611 178.150 176.600 -0.102 0.000 0.985 58 E CA 1.149 57.539 56.400 -0.017 0.000 0.801 58 E CB -0.257 29.451 29.700 0.013 0.000 0.750 58 E HN 0.541 nan 8.360 nan 0.000 0.452 59 F N 1.119 120.976 119.950 -0.155 0.000 2.134 59 F HA -0.085 4.440 4.527 -0.003 0.000 0.299 59 F C 2.481 178.209 175.800 -0.121 0.000 1.097 59 F CA 1.410 59.324 58.000 -0.143 0.000 1.264 59 F CB -0.155 38.878 39.000 0.055 0.000 1.001 59 F HN -0.030 nan 8.300 nan 0.000 0.479 60 R N -0.133 120.441 120.500 0.124 0.000 2.073 60 R HA -0.129 4.209 4.340 -0.004 0.000 0.229 60 R C 2.232 178.526 176.300 -0.011 0.000 1.120 60 R CA 1.336 57.478 56.100 0.070 0.000 0.967 60 R CB -0.409 29.929 30.300 0.063 0.000 0.862 60 R HN 0.182 nan 8.270 nan 0.000 0.436 61 K N 0.945 121.309 120.400 -0.059 0.000 2.148 61 K HA -0.097 4.221 4.320 -0.004 0.000 0.204 61 K C 1.973 178.482 176.600 -0.152 0.000 1.050 61 K CA 1.170 57.407 56.287 -0.083 0.000 0.942 61 K CB 0.189 32.645 32.500 -0.074 0.000 0.724 61 K HN 0.088 nan 8.250 nan 0.000 0.446 62 R N -1.229 119.069 120.500 -0.337 0.000 2.140 62 R HA 0.061 4.399 4.340 -0.004 0.000 0.213 62 R C 1.536 177.636 176.300 -0.334 0.000 1.059 62 R CA 0.961 56.757 56.100 -0.507 0.000 1.000 62 R CB 0.182 29.875 30.300 -1.012 0.000 0.910 62 R HN 0.217 nan 8.270 nan 0.000 0.455 63 F N -1.312 118.611 119.950 -0.044 0.000 2.746 63 F HA 0.315 4.839 4.527 -0.004 0.000 0.313 63 F C 1.235 177.036 175.800 0.002 0.000 1.095 63 F CA -0.093 57.887 58.000 -0.033 0.000 1.224 63 F CB 0.955 39.923 39.000 -0.053 0.000 1.060 63 F HN 0.084 nan 8.300 nan 0.000 0.584 64 G N 2.068 110.953 108.800 0.142 0.000 2.249 64 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.273 64 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.273 64 G C 0.195 175.167 174.900 0.121 0.000 1.036 64 G CA 0.175 45.335 45.100 0.101 0.000 0.824 64 G HN 0.538 nan 8.290 nan 0.000 0.504 65 C N -1.465 117.942 119.300 0.178 0.000 2.362 65 C HA 0.894 5.352 4.460 -0.004 0.000 0.363 65 C C 0.982 176.048 174.990 0.126 0.000 1.220 65 C CA -1.646 57.471 59.018 0.164 0.000 2.379 65 C CB 1.325 29.206 27.740 0.236 0.000 2.351 65 C HN 0.779 nan 8.230 nan 0.000 0.582 66 R N 1.334 121.890 120.500 0.093 0.000 2.441 66 R HA 0.577 4.915 4.340 -0.004 0.000 0.284 66 R C -0.932 175.402 176.300 0.056 0.000 1.070 66 R CA -0.376 55.761 56.100 0.062 0.000 1.047 66 R CB 0.391 30.718 30.300 0.046 0.000 1.016 66 R HN 0.780 nan 8.270 nan 0.000 0.477 67 I N 6.240 126.825 120.570 0.024 0.000 2.436 67 I HA 0.321 4.489 4.170 -0.004 0.000 0.289 67 I C -0.126 175.944 176.117 -0.078 0.000 1.010 67 I CA -0.778 60.503 61.300 -0.032 0.000 1.098 67 I CB 1.743 39.713 38.000 -0.050 0.000 1.266 67 I HN 0.642 nan 8.210 nan 0.000 0.434 68 I N 5.187 125.671 120.570 -0.142 0.000 2.339 68 I HA 0.411 4.579 4.170 -0.004 0.000 0.290 68 I C 0.471 176.391 176.117 -0.329 0.000 0.994 68 I CA -0.648 60.522 61.300 -0.216 0.000 1.191 68 I CB 1.863 39.684 38.000 -0.299 0.000 1.343 68 I HN 0.607 nan 8.210 nan 0.000 0.458 69 A N 4.591 127.136 122.820 -0.458 0.000 2.316 69 A HA 0.197 4.514 4.320 -0.004 0.000 0.311 69 A C -0.079 177.038 177.584 -0.780 0.000 1.339 69 A CA -0.345 51.170 52.037 -0.870 0.000 0.960 69 A CB -0.008 18.130 19.000 -1.436 0.000 1.152 69 A HN 0.674 nan 8.150 nan 0.000 0.547 70 D N 3.069 123.170 120.400 -0.497 0.000 2.558 70 D HA 0.184 4.821 4.640 -0.004 0.000 0.221 70 D C 0.076 176.320 176.300 -0.092 0.000 1.143 70 D CA 0.004 53.850 54.000 -0.257 0.000 1.010 70 D CB -0.597 40.109 40.800 -0.158 0.000 1.068 70 D HN 0.567 nan 8.370 nan 0.000 0.511 71 F N 1.107 120.820 119.950 -0.395 0.000 2.695 71 F HA 0.126 4.651 4.527 -0.003 0.000 0.303 71 F C 1.203 176.924 175.800 -0.132 0.000 1.091 71 F CA -0.727 56.948 58.000 -0.541 0.000 1.300 71 F CB 0.272 38.935 39.000 -0.562 0.000 1.071 71 F HN -0.016 nan 8.300 nan 0.000 0.578 72 K N 1.671 122.095 120.400 0.040 0.000 3.356 72 K HA -0.190 4.127 4.320 -0.004 0.000 0.270 72 K C -0.302 176.380 176.600 0.137 0.000 0.901 72 K CA -0.215 56.059 56.287 -0.020 0.000 0.688 72 K CB -1.556 30.931 32.500 -0.021 0.000 1.460 72 K HN 0.032 nan 8.250 nan 0.000 0.458 73 V N 0.419 120.394 119.914 0.103 0.000 2.584 73 V HA 0.031 4.149 4.120 -0.004 0.000 0.303 73 V C 1.118 177.247 176.094 0.058 0.000 1.035 73 V CA 1.273 63.635 62.300 0.103 0.000 1.172 73 V CB 0.911 32.767 31.823 0.056 0.000 0.896 73 V HN 0.568 nan 8.190 nan 0.000 0.486 74 A N 3.784 126.623 122.820 0.031 0.000 3.292 74 A HA 0.430 4.747 4.320 -0.004 0.000 0.231 74 A C -0.214 177.316 177.584 -0.090 0.000 0.952 74 A CA -0.441 51.527 52.037 -0.114 0.000 1.044 74 A CB 0.051 18.955 19.000 -0.161 0.000 1.236 74 A HN 0.737 nan 8.150 nan 0.000 0.525 75 D N 0.063 120.431 120.400 -0.052 0.000 2.650 75 D HA 0.535 5.173 4.640 -0.004 0.000 0.255 75 D C 0.450 176.729 176.300 -0.035 0.000 1.135 75 D CA -0.356 53.625 54.000 -0.031 0.000 1.099 75 D CB 1.528 42.321 40.800 -0.012 0.000 1.273 75 D HN 0.470 nan 8.370 nan 0.000 0.628 76 I N -1.840 118.718 120.570 -0.019 0.000 3.004 76 I HA 0.223 4.391 4.170 -0.004 0.000 0.287 76 I C -1.805 174.305 176.117 -0.012 0.000 1.144 76 I CA -1.412 59.879 61.300 -0.015 0.000 1.353 76 I CB 0.330 38.325 38.000 -0.008 0.000 1.417 76 I HN 0.116 nan 8.210 nan 0.000 0.602 77 P HA -0.261 nan 4.420 nan 0.000 0.217 77 P C 1.242 178.543 177.300 0.001 0.000 1.162 77 P CA 2.290 65.388 63.100 -0.002 0.000 0.901 77 P CB -0.109 31.592 31.700 0.001 0.000 0.793 78 E N -1.456 118.745 120.200 0.001 0.000 2.110 78 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 78 E C 1.585 178.186 176.600 0.002 0.000 0.988 78 E CA 1.570 57.972 56.400 0.003 0.000 0.804 78 E CB -1.522 28.180 29.700 0.002 0.000 0.745 78 E HN 0.199 nan 8.360 nan 0.000 0.458 79 T N 1.082 115.635 114.554 -0.002 0.000 2.857 79 T HA -0.058 4.289 4.350 -0.004 0.000 0.266 79 T C 1.576 176.276 174.700 0.000 0.000 1.048 79 T CA 1.162 63.260 62.100 -0.003 0.000 1.139 79 T CB -0.221 68.642 68.868 -0.007 0.000 0.874 79 T HN 0.130 nan 8.240 nan 0.000 0.455 80 N N 1.211 119.911 118.700 -0.001 0.000 2.149 80 N HA -0.098 4.639 4.740 -0.004 0.000 0.188 80 N C 1.803 177.314 175.510 0.001 0.000 1.019 80 N CA 1.032 54.083 53.050 0.001 0.000 0.857 80 N CB -0.280 38.205 38.487 -0.003 0.000 0.997 80 N HN 0.584 nan 8.380 nan 0.000 0.426 81 E N 0.921 121.126 120.200 0.008 0.000 2.051 81 E HA -0.175 4.172 4.350 -0.004 0.000 0.192 81 E C 1.405 178.013 176.600 0.014 0.000 0.991 81 E CA 1.146 57.557 56.400 0.018 0.000 0.799 81 E CB 0.101 29.814 29.700 0.023 0.000 0.748 81 E HN 0.301 nan 8.360 nan 0.000 0.449 82 K N 0.187 120.592 120.400 0.009 0.000 2.057 82 K HA -0.095 4.222 4.320 -0.004 0.000 0.206 82 K C 2.257 178.857 176.600 0.001 0.000 1.050 82 K CA 1.327 57.619 56.287 0.008 0.000 0.935 82 K CB -0.108 32.395 32.500 0.005 0.000 0.715 82 K HN 0.241 nan 8.250 nan 0.000 0.439 83 I N 0.807 121.376 120.570 -0.001 0.000 2.179 83 I HA -0.351 3.817 4.170 -0.004 0.000 0.242 83 I C 2.417 178.503 176.117 -0.052 0.000 1.088 83 I CA 0.976 62.282 61.300 0.010 0.000 1.357 83 I CB -0.380 37.647 38.000 0.045 0.000 1.051 83 I HN 0.257 nan 8.210 nan 0.000 0.409 84 C N 0.194 119.423 119.300 -0.120 0.000 2.429 84 C HA -0.152 4.305 4.460 -0.004 0.000 0.277 84 C C 2.976 177.770 174.990 -0.325 0.000 1.262 84 C CA 0.836 59.637 59.018 -0.362 0.000 1.733 84 C CB -1.149 26.459 27.740 -0.220 0.000 2.010 84 C HN 0.450 nan 8.230 nan 0.000 0.483 85 R N 0.990 121.464 120.500 -0.042 0.000 2.081 85 R HA -0.111 4.227 4.340 -0.004 0.000 0.235 85 R C 2.221 178.549 176.300 0.047 0.000 1.131 85 R CA 1.698 57.842 56.100 0.074 0.000 0.960 85 R CB -0.371 29.974 30.300 0.075 0.000 0.856 85 R HN 0.488 nan 8.270 nan 0.000 0.436 86 A N -0.309 122.517 122.820 0.010 0.000 1.898 86 A HA -0.115 4.203 4.320 -0.004 0.000 0.216 86 A C 2.128 179.731 177.584 0.033 0.000 1.181 86 A CA 1.936 53.991 52.037 0.030 0.000 0.620 86 A CB -0.753 18.265 19.000 0.031 0.000 0.819 86 A HN 0.437 nan 8.150 nan 0.000 0.442 87 T N -0.471 114.063 114.554 -0.033 0.000 2.777 87 T HA -0.060 4.288 4.350 -0.004 0.000 0.266 87 T C 1.466 176.142 174.700 -0.038 0.000 1.040 87 T CA 1.436 63.502 62.100 -0.057 0.000 1.141 87 T CB -0.372 68.379 68.868 -0.196 0.000 0.868 87 T HN 0.386 nan 8.240 nan 0.000 0.444 88 F N 1.632 121.590 119.950 0.014 0.000 2.206 88 F HA 0.139 4.664 4.527 -0.003 0.000 0.298 88 F C 2.298 178.101 175.800 0.005 0.000 1.090 88 F CA 0.224 58.221 58.000 -0.005 0.000 1.323 88 F CB -0.493 38.504 39.000 -0.005 0.000 1.028 88 F HN -0.037 nan 8.300 nan 0.000 0.492 89 K N 0.331 120.845 120.400 0.191 0.000 2.097 89 K HA -0.060 4.257 4.320 -0.004 0.000 0.206 89 K C 2.165 178.819 176.600 0.089 0.000 1.049 89 K CA 1.194 57.550 56.287 0.115 0.000 0.933 89 K CB -0.819 31.731 32.500 0.083 0.000 0.717 89 K HN 0.227 nan 8.250 nan 0.000 0.442 90 A N 0.012 122.884 122.820 0.086 0.000 2.216 90 A HA 0.079 4.397 4.320 -0.004 0.000 0.214 90 A C 1.473 179.097 177.584 0.066 0.000 1.160 90 A CA 1.601 53.679 52.037 0.069 0.000 0.725 90 A CB -0.266 18.778 19.000 0.073 0.000 0.784 90 A HN 0.446 nan 8.150 nan 0.000 0.472 91 G N -2.684 106.168 108.800 0.087 0.000 2.192 91 G HA2 0.177 4.135 3.960 -0.004 0.000 0.193 91 G HA3 0.177 4.135 3.960 -0.004 0.000 0.193 91 G C 0.406 175.354 174.900 0.080 0.000 0.999 91 G CA 0.084 45.228 45.100 0.074 0.000 0.659 91 G HN 1.526 nan 8.290 nan 0.000 0.503 92 A N 0.507 123.388 122.820 0.101 0.000 2.511 92 A HA 0.498 4.816 4.320 -0.004 0.000 0.242 92 A C 1.166 178.853 177.584 0.171 0.000 1.069 92 A CA 0.974 53.062 52.037 0.084 0.000 0.763 92 A CB 0.250 19.243 19.000 -0.012 0.000 1.001 92 A HN 0.249 nan 8.150 nan 0.000 0.498 93 D N 0.669 121.119 120.400 0.084 0.000 2.249 93 D HA 0.264 4.902 4.640 -0.004 0.000 0.205 93 D C 0.697 177.054 176.300 0.096 0.000 0.962 93 D CA 1.702 55.730 54.000 0.048 0.000 0.860 93 D CB 0.301 41.116 40.800 0.025 0.000 0.955 93 D HN 0.713 nan 8.370 nan 0.000 0.505 94 A N 0.182 123.111 122.820 0.182 0.000 2.609 94 A HA 0.669 4.987 4.320 -0.004 0.000 0.291 94 A C -1.591 176.095 177.584 0.170 0.000 1.096 94 A CA -0.589 51.620 52.037 0.286 0.000 0.684 94 A CB 1.901 21.113 19.000 0.354 0.000 1.282 94 A HN 0.074 nan 8.150 nan 0.000 0.412 95 I N 0.604 121.285 120.570 0.185 0.000 2.686 95 I HA 0.592 4.760 4.170 -0.004 0.000 0.295 95 I C -1.495 174.626 176.117 0.007 0.000 1.114 95 I CA -1.124 60.124 61.300 -0.087 0.000 1.038 95 I CB 1.663 39.511 38.000 -0.254 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.193 127.700 120.570 -0.106 0.000 2.331 96 I HA 0.399 4.567 4.170 -0.004 0.000 0.292 96 I C -0.739 175.348 176.117 -0.049 0.000 0.998 96 I CA -0.611 60.665 61.300 -0.041 0.000 1.267 96 I CB 1.543 39.470 38.000 -0.121 0.000 1.386 96 I HN 0.192 nan 8.210 nan 0.000 0.476 97 V N 5.282 125.184 119.914 -0.019 0.000 2.735 97 V HA 0.355 4.472 4.120 -0.004 0.000 0.310 97 V C -0.035 176.033 176.094 -0.043 0.000 1.061 97 V CA -0.899 61.385 62.300 -0.028 0.000 0.913 97 V CB 1.858 33.680 31.823 -0.002 0.000 1.005 97 V HN 0.553 nan 8.190 nan 0.000 0.428 98 H N 2.033 121.073 119.070 -0.051 0.000 2.629 98 H HA 0.254 4.808 4.556 -0.002 0.000 0.357 98 H C 1.003 176.256 175.328 -0.126 0.000 1.121 98 H CA 0.876 56.869 56.048 -0.092 0.000 1.406 98 H CB 1.886 31.452 29.762 -0.327 0.000 1.456 98 H HN 0.854 nan 8.280 nan 0.000 0.579 99 G N 2.591 111.482 108.800 0.152 0.000 2.796 99 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.210 99 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.210 99 G C 1.342 176.299 174.900 0.095 0.000 1.146 99 G CA -0.052 45.107 45.100 0.099 0.000 0.779 99 G HN 0.607 nan 8.290 nan 0.000 0.535 100 F N 2.032 122.048 119.950 0.110 0.000 2.250 100 F HA 0.127 4.649 4.527 -0.009 0.000 0.301 100 F C -0.531 175.275 175.800 0.011 0.000 1.077 100 F CA 0.160 58.182 58.000 0.037 0.000 1.348 100 F CB -1.499 37.491 39.000 -0.017 0.000 1.040 100 F HN 0.025 nan 8.300 nan 0.000 0.509 101 P HA 0.258 nan 4.420 nan 0.000 0.242 101 P C 0.399 177.684 177.300 -0.026 0.000 1.197 101 P CA 1.160 64.178 63.100 -0.136 0.000 0.765 101 P CB -0.038 31.489 31.700 -0.288 0.000 0.936 102 G N -1.095 107.707 108.800 0.004 0.000 2.541 102 G HA2 0.053 4.011 3.960 -0.004 0.000 0.686 102 G HA3 0.053 4.011 3.960 -0.004 0.000 0.686 102 G C 0.741 175.650 174.900 0.014 0.000 1.286 102 G CA -0.483 44.631 45.100 0.023 0.000 0.894 102 G HN 0.083 nan 8.290 nan 0.000 0.575 103 A N -0.299 122.535 122.820 0.023 0.000 1.902 103 A HA 0.064 4.381 4.320 -0.004 0.000 0.217 103 A C 2.164 179.756 177.584 0.012 0.000 1.181 103 A CA 2.702 54.752 52.037 0.021 0.000 0.623 103 A CB -0.625 18.390 19.000 0.025 0.000 0.818 103 A HN 1.469 nan 8.150 nan 0.000 0.443 104 D N -0.321 120.085 120.400 0.009 0.000 2.144 104 D HA -0.084 4.553 4.640 -0.004 0.000 0.200 104 D C 1.808 178.108 176.300 0.001 0.000 0.978 104 D CA 1.599 55.602 54.000 0.006 0.000 0.833 104 D CB -0.912 39.892 40.800 0.006 0.000 0.961 104 D HN 0.290 nan 8.370 nan 0.000 0.470 105 S N -0.341 115.355 115.700 -0.008 0.000 2.382 105 S HA -0.066 4.402 4.470 -0.004 0.000 0.228 105 S C 2.171 176.763 174.600 -0.013 0.000 1.027 105 S CA 0.823 59.012 58.200 -0.018 0.000 0.991 105 S CB -0.193 62.981 63.200 -0.044 0.000 0.823 105 S HN 0.203 nan 8.310 nan 0.000 0.469 106 V N 1.533 121.442 119.914 -0.009 0.000 2.379 106 V HA -0.069 4.048 4.120 -0.004 0.000 0.245 106 V C 2.425 178.522 176.094 0.004 0.000 1.044 106 V CA 1.514 63.812 62.300 -0.003 0.000 1.036 106 V CB -0.550 31.274 31.823 0.001 0.000 0.664 106 V HN 0.361 nan 8.190 nan 0.000 0.453 107 R N 0.357 120.861 120.500 0.006 0.000 2.096 107 R HA -0.165 4.172 4.340 -0.004 0.000 0.235 107 R C 2.286 178.596 176.300 0.016 0.000 1.127 107 R CA 1.543 57.649 56.100 0.009 0.000 0.968 107 R CB -0.409 29.897 30.300 0.009 0.000 0.861 107 R HN 0.495 nan 8.270 nan 0.000 0.440 108 A N 0.223 123.052 122.820 0.015 0.000 1.940 108 A HA -0.202 4.116 4.320 -0.004 0.000 0.219 108 A C 2.406 180.011 177.584 0.036 0.000 1.176 108 A CA 1.680 53.730 52.037 0.021 0.000 0.631 108 A CB -0.808 18.200 19.000 0.013 0.000 0.814 108 A HN 0.584 nan 8.150 nan 0.000 0.446 109 C N -0.961 118.360 119.300 0.035 0.000 2.466 109 C HA 0.028 4.486 4.460 -0.004 0.000 0.278 109 C C 2.596 177.643 174.990 0.096 0.000 1.288 109 C CA 0.820 59.875 59.018 0.062 0.000 1.722 109 C CB -1.483 26.282 27.740 0.041 0.000 2.017 109 C HN 0.627 nan 8.230 nan 0.000 0.488 110 L N 1.390 122.644 121.223 0.051 0.000 2.083 110 L HA -0.150 4.187 4.340 -0.004 0.000 0.209 110 L C 2.343 179.234 176.870 0.035 0.000 1.083 110 L CA 1.264 56.124 54.840 0.033 0.000 0.752 110 L CB -0.748 41.312 42.059 0.002 0.000 0.899 110 L HN 0.423 nan 8.230 nan 0.000 0.433 111 N N -0.128 118.594 118.700 0.038 0.000 2.084 111 N HA -0.147 4.591 4.740 -0.004 0.000 0.190 111 N C 1.891 177.430 175.510 0.048 0.000 1.030 111 N CA 1.338 54.407 53.050 0.031 0.000 0.849 111 N CB -0.540 37.964 38.487 0.029 0.000 1.012 111 N HN 0.114 nan 8.380 nan 0.000 0.423 112 V N 1.527 121.497 119.914 0.094 0.000 2.427 112 V HA -0.148 3.970 4.120 -0.004 0.000 0.248 112 V C 2.399 178.571 176.094 0.130 0.000 1.051 112 V CA 1.677 64.065 62.300 0.146 0.000 1.048 112 V CB -0.987 30.971 31.823 0.224 0.000 0.666 112 V HN 0.292 nan 8.190 nan 0.000 0.456 113 A N -0.037 122.864 122.820 0.134 0.000 1.933 113 A HA -0.242 4.076 4.320 -0.004 0.000 0.218 113 A C 2.196 179.691 177.584 -0.148 0.000 1.175 113 A CA 1.985 53.952 52.037 -0.117 0.000 0.628 113 A CB -0.434 18.552 19.000 -0.024 0.000 0.814 113 A HN 0.559 nan 8.150 nan 0.000 0.444 114 E N 0.209 120.373 120.200 -0.061 0.000 2.047 114 E HA -0.210 4.138 4.350 -0.004 0.000 0.191 114 E C 1.987 178.550 176.600 -0.061 0.000 0.987 114 E CA 1.649 58.013 56.400 -0.060 0.000 0.799 114 E CB -0.281 29.401 29.700 -0.031 0.000 0.752 114 E HN 0.707 nan 8.360 nan 0.000 0.449 115 E N -0.511 119.668 120.200 -0.036 0.000 2.110 115 E HA -0.189 4.158 4.350 -0.004 0.000 0.193 115 E C 1.560 178.131 176.600 -0.049 0.000 0.988 115 E CA 1.414 57.798 56.400 -0.026 0.000 0.804 115 E CB -0.057 29.647 29.700 0.006 0.000 0.745 115 E HN 0.361 nan 8.360 nan 0.000 0.458 116 M N -0.857 118.689 119.600 -0.090 0.000 2.428 116 M HA 0.214 4.691 4.480 -0.004 0.000 0.239 116 M C 0.941 177.122 176.300 -0.198 0.000 1.121 116 M CA 0.554 55.776 55.300 -0.130 0.000 1.019 116 M CB 1.247 33.767 32.600 -0.132 0.000 1.485 116 M HN 0.265 nan 8.290 nan 0.000 0.484 117 G N 2.080 110.763 108.800 -0.195 0.000 2.221 117 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.265 117 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.265 117 G C -0.012 174.730 174.900 -0.264 0.000 1.041 117 G CA 0.014 45.002 45.100 -0.186 0.000 0.807 117 G HN 0.334 nan 8.290 nan 0.000 0.502 118 R N -0.602 119.642 120.500 -0.428 0.000 2.981 118 R HA 0.803 5.141 4.340 -0.004 0.000 0.228 118 R C 0.004 176.097 176.300 -0.344 0.000 1.421 118 R CA -0.774 55.004 56.100 -0.537 0.000 1.073 118 R CB 0.520 30.029 30.300 -1.319 0.000 1.568 118 R HN 0.308 nan 8.270 nan 0.000 0.514 119 E N 0.344 120.422 120.200 -0.203 0.000 2.312 119 E HA 0.433 4.781 4.350 -0.004 0.000 0.267 119 E C -0.980 175.694 176.600 0.124 0.000 0.894 119 E CA -0.915 55.453 56.400 -0.053 0.000 0.773 119 E CB 2.846 32.514 29.700 -0.052 0.000 1.241 119 E HN 0.084 nan 8.360 nan 0.000 0.432 120 V N 2.683 122.620 119.914 0.038 0.000 2.495 120 V HA 0.398 4.515 4.120 -0.004 0.000 0.298 120 V C -0.861 175.209 176.094 -0.039 0.000 1.031 120 V CA -0.623 61.732 62.300 0.090 0.000 0.871 120 V CB 0.884 32.734 31.823 0.045 0.000 0.988 120 V HN 0.478 nan 8.190 nan 0.000 0.432 121 F N 4.689 124.608 119.950 -0.051 0.000 2.427 121 F HA 0.571 5.096 4.527 -0.005 0.000 0.346 121 F C -0.109 175.627 175.800 -0.107 0.000 1.120 121 F CA -0.628 57.324 58.000 -0.079 0.000 1.033 121 F CB 1.741 40.728 39.000 -0.021 0.000 1.126 121 F HN 0.301 nan 8.300 nan 0.000 0.462 122 L N 5.570 126.758 121.223 -0.059 0.000 2.265 122 L HA 0.482 4.820 4.340 -0.004 0.000 0.288 122 L C -1.003 175.936 176.870 0.116 0.000 1.058 122 L CA -0.625 54.204 54.840 -0.019 0.000 0.809 122 L CB 0.835 42.819 42.059 -0.124 0.000 1.179 122 L HN 0.526 nan 8.230 nan 0.000 0.429 123 L N 4.980 126.261 121.223 0.096 0.000 2.283 123 L HA 0.332 4.669 4.340 -0.004 0.000 0.287 123 L C 1.209 178.188 176.870 0.181 0.000 1.073 123 L CA 0.728 55.633 54.840 0.108 0.000 0.822 123 L CB 0.841 42.878 42.059 -0.037 0.000 1.186 123 L HN 0.908 nan 8.230 nan 0.000 0.436 124 T N 0.845 115.521 114.554 0.203 0.000 3.044 124 T HA 0.207 4.555 4.350 -0.004 0.000 0.255 124 T C 0.561 175.367 174.700 0.176 0.000 1.073 124 T CA 0.434 62.653 62.100 0.199 0.000 1.125 124 T CB 0.090 69.065 68.868 0.180 0.000 0.908 124 T HN 0.634 nan 8.240 nan 0.000 0.480 125 E N -0.672 119.626 120.200 0.163 0.000 2.416 125 E HA 0.567 4.915 4.350 -0.004 0.000 0.280 125 E C -1.920 174.772 176.600 0.154 0.000 1.055 125 E CA -0.892 55.596 56.400 0.146 0.000 0.825 125 E CB 1.753 31.506 29.700 0.088 0.000 1.312 125 E HN 0.224 nan 8.360 nan 0.000 0.452 126 M N 1.020 120.715 119.600 0.158 0.000 2.619 126 M HA 0.304 4.782 4.480 -0.004 0.000 0.297 126 M C 0.235 176.607 176.300 0.120 0.000 1.229 126 M CA -0.682 54.739 55.300 0.202 0.000 0.860 126 M CB 2.204 35.036 32.600 0.388 0.000 1.741 126 M HN 0.596 nan 8.290 nan 0.000 0.462 127 S N -1.731 114.064 115.700 0.157 0.000 2.539 127 S HA 0.117 4.585 4.470 -0.004 0.000 0.221 127 S C 0.399 175.037 174.600 0.063 0.000 0.987 127 S CA -0.514 57.729 58.200 0.071 0.000 0.929 127 S CB -0.434 62.804 63.200 0.064 0.000 0.832 127 S HN 0.779 nan 8.310 nan 0.000 0.492 128 H N 1.076 120.167 119.070 0.036 0.000 2.679 128 H HA 0.348 4.901 4.556 -0.005 0.000 0.369 128 H C -2.220 173.119 175.328 0.018 0.000 1.178 128 H CA -1.439 54.626 56.048 0.029 0.000 1.419 128 H CB -0.505 29.282 29.762 0.041 0.000 1.458 128 H HN -0.076 nan 8.280 nan 0.000 0.605 129 P HA -0.148 nan 4.420 nan 0.000 0.216 129 P C 1.751 178.947 177.300 -0.174 0.000 1.157 129 P CA 2.468 65.518 63.100 -0.084 0.000 0.880 129 P CB -0.408 31.288 31.700 -0.007 0.000 0.791 130 G N -0.409 108.304 108.800 -0.145 0.000 2.498 130 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.219 130 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.219 130 G C 1.552 176.286 174.900 -0.276 0.000 1.119 130 G CA 0.700 45.727 45.100 -0.123 0.000 0.766 130 G HN 0.359 nan 8.290 nan 0.000 0.552 131 A N 0.921 123.355 122.820 -0.642 0.000 2.070 131 A HA -0.009 4.308 4.320 -0.004 0.000 0.220 131 A C 2.087 179.547 177.584 -0.207 0.000 1.159 131 A CA 1.654 53.441 52.037 -0.418 0.000 0.656 131 A CB -0.263 18.458 19.000 -0.466 0.000 0.800 131 A HN 0.509 nan 8.150 nan 0.000 0.453 132 E N -0.500 119.573 120.200 -0.211 0.000 2.204 132 E HA -0.147 4.200 4.350 -0.004 0.000 0.194 132 E C 1.912 178.378 176.600 -0.223 0.000 0.989 132 E CA 1.143 57.441 56.400 -0.170 0.000 0.824 132 E CB -0.293 29.318 29.700 -0.148 0.000 0.756 132 E HN 0.695 nan 8.360 nan 0.000 0.477 133 M N -0.608 118.803 119.600 -0.314 0.000 2.086 133 M HA -0.123 4.355 4.480 -0.004 0.000 0.261 133 M C 1.219 177.005 176.300 -0.856 0.000 1.067 133 M CA 1.858 56.776 55.300 -0.637 0.000 1.116 133 M CB -0.012 32.120 32.600 -0.779 0.000 1.348 133 M HN 0.131 nan 8.290 nan 0.000 0.407 134 F N -2.300 117.599 119.950 -0.086 0.000 2.671 134 F HA 0.245 4.774 4.527 0.002 0.000 0.303 134 F C 1.798 177.554 175.800 -0.072 0.000 0.935 134 F CA -0.354 57.593 58.000 -0.088 0.000 1.136 134 F CB -0.021 38.896 39.000 -0.138 0.000 0.929 134 F HN -0.129 nan 8.300 nan 0.000 0.659 135 I N 0.735 121.369 120.570 0.107 0.000 2.179 135 I HA -0.295 3.873 4.170 -0.004 0.000 0.242 135 I C 2.605 178.760 176.117 0.063 0.000 1.088 135 I CA 1.680 63.033 61.300 0.088 0.000 1.357 135 I CB -0.416 37.644 38.000 0.099 0.000 1.051 135 I HN 0.250 nan 8.210 nan 0.000 0.409 136 Q N 1.075 120.882 119.800 0.011 0.000 2.077 136 Q HA -0.213 4.125 4.340 -0.004 0.000 0.206 136 Q C 2.153 178.159 176.000 0.011 0.000 0.989 136 Q CA 2.125 57.927 55.803 -0.002 0.000 0.853 136 Q CB -0.358 28.355 28.738 -0.041 0.000 0.907 136 Q HN 0.564 nan 8.270 nan 0.000 0.418 137 G N -0.654 108.152 108.800 0.010 0.000 2.509 137 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.218 137 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.218 137 G C 1.120 176.047 174.900 0.045 0.000 1.124 137 G CA 0.630 45.742 45.100 0.019 0.000 0.776 137 G HN 0.463 nan 8.290 nan 0.000 0.547 138 A N 0.077 122.938 122.820 0.068 0.000 2.303 138 A HA 0.700 5.018 4.320 -0.004 0.000 0.217 138 A C 2.459 180.098 177.584 0.092 0.000 1.205 138 A CA 1.195 53.284 52.037 0.087 0.000 0.875 138 A CB -0.118 18.952 19.000 0.115 0.000 0.910 138 A HN 0.465 nan 8.150 nan 0.000 0.501 139 A N 1.141 124.009 122.820 0.080 0.000 1.873 139 A HA -0.262 4.055 4.320 -0.004 0.000 0.218 139 A C 1.707 179.330 177.584 0.065 0.000 1.193 139 A CA 2.168 54.254 52.037 0.081 0.000 0.629 139 A CB -0.631 18.403 19.000 0.057 0.000 0.826 139 A HN 0.416 nan 8.150 nan 0.000 0.447 140 D N -0.459 119.965 120.400 0.040 0.000 2.117 140 D HA -0.111 4.526 4.640 -0.004 0.000 0.197 140 D C 1.942 178.266 176.300 0.040 0.000 0.987 140 D CA 1.265 55.281 54.000 0.026 0.000 0.829 140 D CB -0.299 40.508 40.800 0.012 0.000 0.961 140 D HN 0.439 nan 8.370 nan 0.000 0.460 141 E N 0.275 120.506 120.200 0.052 0.000 2.150 141 E HA -0.044 4.303 4.350 -0.004 0.000 0.193 141 E C 2.449 179.097 176.600 0.079 0.000 0.985 141 E CA 0.150 56.586 56.400 0.059 0.000 0.814 141 E CB -0.085 29.651 29.700 0.059 0.000 0.752 141 E HN 0.408 nan 8.360 nan 0.000 0.466 142 I N 0.926 121.557 120.570 0.100 0.000 2.252 142 I HA -0.233 3.935 4.170 -0.004 0.000 0.245 142 I C 2.425 178.628 176.117 0.143 0.000 1.102 142 I CA 0.952 62.329 61.300 0.129 0.000 1.385 142 I CB -0.294 37.803 38.000 0.162 0.000 1.064 142 I HN -0.008 nan 8.210 nan 0.000 0.414 143 A N 0.984 123.878 122.820 0.123 0.000 1.902 143 A HA -0.210 4.108 4.320 -0.004 0.000 0.217 143 A C 2.375 180.022 177.584 0.105 0.000 1.181 143 A CA 1.520 53.627 52.037 0.116 0.000 0.623 143 A CB -0.557 18.445 19.000 0.005 0.000 0.818 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 R N -1.269 119.271 120.500 0.068 0.000 2.096 144 R HA -0.065 4.272 4.340 -0.004 0.000 0.235 144 R C 2.330 178.679 176.300 0.081 0.000 1.127 144 R CA 1.517 57.652 56.100 0.058 0.000 0.968 144 R CB -0.402 29.922 30.300 0.041 0.000 0.861 144 R HN 0.701 nan 8.270 nan 0.000 0.440 145 M N 0.237 119.891 119.600 0.090 0.000 2.117 145 M HA -0.102 4.376 4.480 -0.004 0.000 0.262 145 M C 2.045 178.406 176.300 0.101 0.000 1.065 145 M CA 2.129 57.479 55.300 0.084 0.000 1.114 145 M CB -0.323 32.326 32.600 0.082 0.000 1.361 145 M HN 0.257 nan 8.290 nan 0.000 0.408 146 G N -0.224 108.670 108.800 0.157 0.000 2.446 146 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.217 146 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.217 146 G C 1.326 176.340 174.900 0.191 0.000 1.168 146 G CA 1.109 46.321 45.100 0.187 0.000 0.771 146 G HN 0.406 nan 8.290 nan 0.000 0.551 147 V N 1.455 121.494 119.914 0.208 0.000 2.392 147 V HA -0.135 3.983 4.120 -0.004 0.000 0.249 147 V C 2.050 178.198 176.094 0.090 0.000 1.059 147 V CA 2.021 64.410 62.300 0.149 0.000 1.051 147 V CB -0.331 31.546 31.823 0.089 0.000 0.658 147 V HN 0.306 nan 8.190 nan 0.000 0.455 148 D N -0.591 119.853 120.400 0.073 0.000 2.352 148 D HA 0.085 4.723 4.640 -0.004 0.000 0.232 148 D C 1.358 177.682 176.300 0.041 0.000 1.055 148 D CA 0.587 54.617 54.000 0.050 0.000 0.891 148 D CB 0.407 41.233 40.800 0.044 0.000 0.897 148 D HN 0.384 nan 8.370 nan 0.000 0.529 149 L N -1.230 120.019 121.223 0.044 0.000 2.966 149 L HA 0.226 4.563 4.340 -0.004 0.000 0.262 149 L C 1.285 178.163 176.870 0.013 0.000 1.165 149 L CA 0.023 54.877 54.840 0.024 0.000 0.978 149 L CB 0.764 42.834 42.059 0.019 0.000 1.337 149 L HN 0.039 nan 8.230 nan 0.000 0.563 150 G N 0.787 109.603 108.800 0.027 0.000 2.143 150 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.248 150 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.248 150 G C 0.292 175.188 174.900 -0.006 0.000 0.991 150 G CA 0.194 45.304 45.100 0.017 0.000 0.689 150 G HN 0.094 nan 8.290 nan 0.000 0.522 151 V N 0.697 120.598 119.914 -0.022 0.000 2.673 151 V HA 0.237 4.355 4.120 -0.004 0.000 0.303 151 V C 1.283 177.309 176.094 -0.114 0.000 1.046 151 V CA 0.735 62.942 62.300 -0.155 0.000 1.126 151 V CB 1.394 33.023 31.823 -0.324 0.000 0.934 151 V HN 0.275 nan 8.190 nan 0.000 0.487 152 K N 2.700 122.990 120.400 -0.182 0.000 2.402 152 K HA 0.299 4.616 4.320 -0.004 0.000 0.204 152 K C -0.106 176.429 176.600 -0.108 0.000 1.056 152 K CA 0.029 56.287 56.287 -0.049 0.000 1.069 152 K CB 0.446 32.914 32.500 -0.053 0.000 0.888 152 K HN 0.599 nan 8.250 nan 0.000 0.546 153 N N 0.554 118.984 118.700 -0.450 0.000 2.352 153 N HA 0.298 5.035 4.740 -0.004 0.000 0.291 153 N C -1.301 173.836 175.510 -0.622 0.000 1.040 153 N CA -0.376 52.323 53.050 -0.584 0.000 0.864 153 N CB 1.613 39.286 38.487 -1.357 0.000 1.440 153 N HN -0.137 nan 8.380 nan 0.000 0.483 154 Y N -0.353 119.939 120.300 -0.014 0.000 2.545 154 Y HA 0.495 5.042 4.550 -0.004 0.000 0.348 154 Y C -0.114 175.950 175.900 0.273 0.000 1.002 154 Y CA -0.918 57.265 58.100 0.139 0.000 1.039 154 Y CB 1.846 40.347 38.460 0.067 0.000 1.271 154 Y HN 0.087 nan 8.280 nan 0.000 0.467 155 V N 2.160 122.299 119.914 0.374 0.000 2.409 155 V HA 0.831 4.949 4.120 -0.004 0.000 0.291 155 V C 0.139 176.338 176.094 0.174 0.000 1.020 155 V CA -0.456 61.984 62.300 0.232 0.000 0.848 155 V CB 1.137 33.044 31.823 0.141 0.000 0.990 155 V HN 0.967 nan 8.190 nan 0.000 0.430 156 G N 5.308 114.181 108.800 0.121 0.000 3.108 156 G HA2 0.791 4.748 3.960 -0.004 0.000 0.268 156 G HA3 0.791 4.748 3.960 -0.004 0.000 0.268 156 G C -2.831 172.105 174.900 0.059 0.000 1.361 156 G CA -1.390 43.761 45.100 0.085 0.000 1.047 156 G HN 0.520 nan 8.290 nan 0.000 0.540 157 P HA 0.255 nan 4.420 nan 0.000 0.302 157 P C 0.140 177.450 177.300 0.017 0.000 1.301 157 P CA 0.334 63.452 63.100 0.031 0.000 0.745 157 P CB 1.936 33.645 31.700 0.016 0.000 1.331 158 S N -3.010 112.697 115.700 0.011 0.000 2.660 158 S HA -0.034 4.434 4.470 -0.004 0.000 0.262 158 S C 1.485 176.087 174.600 0.003 0.000 1.006 158 S CA 0.696 58.901 58.200 0.009 0.000 1.174 158 S CB -1.366 61.845 63.200 0.019 0.000 0.939 158 S HN 0.579 nan 8.310 nan 0.000 0.438 159 T N 0.825 115.382 114.554 0.005 0.000 3.077 159 T HA 0.167 4.514 4.350 -0.004 0.000 0.269 159 T C 0.643 175.336 174.700 -0.011 0.000 1.146 159 T CA 0.520 62.620 62.100 0.001 0.000 1.091 159 T CB -0.382 68.489 68.868 0.005 0.000 0.892 159 T HN 0.298 nan 8.240 nan 0.000 0.533 160 R N 1.025 121.510 120.500 -0.025 0.000 2.467 160 R HA 0.315 4.653 4.340 -0.004 0.000 0.299 160 R C -2.472 173.780 176.300 -0.080 0.000 1.120 160 R CA -2.037 54.036 56.100 -0.044 0.000 0.940 160 R CB 1.802 32.074 30.300 -0.047 0.000 1.161 160 R HN 0.049 nan 8.270 nan 0.000 0.506 161 P HA -0.270 nan 4.420 nan 0.000 0.216 161 P C 1.161 178.284 177.300 -0.295 0.000 1.153 161 P CA 1.221 64.236 63.100 -0.141 0.000 0.858 161 P CB 0.319 31.998 31.700 -0.035 0.000 0.789 162 E N -0.352 119.733 120.200 -0.192 0.000 2.265 162 E HA -0.198 4.150 4.350 -0.004 0.000 0.196 162 E C 1.654 178.125 176.600 -0.215 0.000 0.996 162 E CA 1.139 57.419 56.400 -0.200 0.000 0.832 162 E CB -0.643 28.993 29.700 -0.108 0.000 0.756 162 E HN 0.178 nan 8.360 nan 0.000 0.491 163 R N 0.135 120.522 120.500 -0.187 0.000 2.119 163 R HA 0.113 4.451 4.340 -0.004 0.000 0.222 163 R C 2.393 178.572 176.300 -0.202 0.000 1.088 163 R CA 0.385 56.395 56.100 -0.150 0.000 0.984 163 R CB -0.653 29.592 30.300 -0.093 0.000 0.884 163 R HN 0.219 nan 8.270 nan 0.000 0.447 164 L N 0.303 121.344 121.223 -0.303 0.000 2.093 164 L HA -0.026 4.312 4.340 -0.004 0.000 0.208 164 L C 2.439 179.017 176.870 -0.488 0.000 1.085 164 L CA 1.524 56.157 54.840 -0.345 0.000 0.755 164 L CB -0.832 41.015 42.059 -0.354 0.000 0.904 164 L HN 0.095 nan 8.230 nan 0.000 0.435 165 S N -0.692 114.538 115.700 -0.785 0.000 2.368 165 S HA -0.225 4.243 4.470 -0.004 0.000 0.224 165 S C 2.276 176.757 174.600 -0.198 0.000 1.029 165 S CA 1.196 59.066 58.200 -0.551 0.000 0.988 165 S CB -0.110 62.806 63.200 -0.474 0.000 0.838 165 S HN 0.318 nan 8.310 nan 0.000 0.462 166 R N 1.242 121.630 120.500 -0.188 0.000 2.081 166 R HA 0.121 4.459 4.340 -0.004 0.000 0.235 166 R C 2.267 178.511 176.300 -0.093 0.000 1.131 166 R CA 1.578 57.614 56.100 -0.107 0.000 0.960 166 R CB -1.101 29.143 30.300 -0.094 0.000 0.856 166 R HN 0.496 nan 8.270 nan 0.000 0.436 167 L N 0.030 121.185 121.223 -0.112 0.000 2.046 167 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 167 L C 2.282 179.081 176.870 -0.118 0.000 1.077 167 L CA 1.437 56.210 54.840 -0.111 0.000 0.747 167 L CB -0.270 41.725 42.059 -0.107 0.000 0.896 167 L HN 0.245 nan 8.230 nan 0.000 0.432 168 R N -0.071 120.386 120.500 -0.072 0.000 2.120 168 R HA -0.218 4.120 4.340 -0.004 0.000 0.234 168 R C 1.973 178.257 176.300 -0.026 0.000 1.123 168 R CA 1.239 57.325 56.100 -0.022 0.000 0.975 168 R CB -0.490 29.872 30.300 0.104 0.000 0.866 168 R HN 0.365 nan 8.270 nan 0.000 0.446 169 E N 0.623 120.808 120.200 -0.025 0.000 2.153 169 E HA -0.090 4.257 4.350 -0.004 0.000 0.194 169 E C 1.813 178.393 176.600 -0.033 0.000 0.988 169 E CA 1.097 57.486 56.400 -0.018 0.000 0.811 169 E CB -0.092 29.597 29.700 -0.018 0.000 0.746 169 E HN 0.341 nan 8.360 nan 0.000 0.466 170 I N 0.264 120.798 120.570 -0.060 0.000 2.429 170 I HA -0.085 4.083 4.170 -0.004 0.000 0.247 170 I C 2.275 178.334 176.117 -0.098 0.000 1.099 170 I CA 0.825 62.084 61.300 -0.068 0.000 1.422 170 I CB -0.266 37.689 38.000 -0.074 0.000 1.112 170 I HN 0.168 nan 8.210 nan 0.000 0.430 171 I N -0.868 119.594 120.570 -0.181 0.000 3.251 171 I HA 0.370 4.537 4.170 -0.004 0.000 0.277 171 I C 1.006 177.062 176.117 -0.102 0.000 1.268 171 I CA 0.345 61.501 61.300 -0.240 0.000 1.449 171 I CB -0.643 36.987 38.000 -0.618 0.000 1.083 171 I HN 0.252 nan 8.210 nan 0.000 0.464 172 G N 1.582 110.346 108.800 -0.061 0.000 2.712 172 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.683 172 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.683 172 G C -0.082 174.818 174.900 -0.001 0.000 1.320 172 G CA -0.108 44.983 45.100 -0.015 0.000 0.847 172 G HN 0.238 nan 8.290 nan 0.000 0.553 173 Q N -0.467 119.343 119.800 0.016 0.000 2.425 173 Q HA 0.105 4.442 4.340 -0.004 0.000 0.204 173 Q C 1.655 177.677 176.000 0.037 0.000 0.933 173 Q CA 1.582 57.399 55.803 0.024 0.000 0.939 173 Q CB 0.273 29.022 28.738 0.019 0.000 1.044 173 Q HN 0.677 nan 8.270 nan 0.000 0.513 174 D N -0.145 120.281 120.400 0.044 0.000 2.262 174 D HA 0.016 4.653 4.640 -0.004 0.000 0.212 174 D C 0.254 176.616 176.300 0.102 0.000 0.964 174 D CA 0.225 54.263 54.000 0.064 0.000 0.875 174 D CB 0.272 41.102 40.800 0.051 0.000 0.996 174 D HN -0.101 nan 8.370 nan 0.000 0.497 175 S N 0.325 116.091 115.700 0.110 0.000 2.566 175 S HA 0.047 4.515 4.470 -0.004 0.000 0.280 175 S C -0.182 174.557 174.600 0.231 0.000 1.343 175 S CA -0.381 57.929 58.200 0.185 0.000 1.036 175 S CB 0.253 63.601 63.200 0.247 0.000 0.866 175 S HN 0.102 nan 8.310 nan 0.000 0.526 176 F N 2.543 122.546 119.950 0.088 0.000 2.420 176 F HA 0.543 5.068 4.527 -0.005 0.000 0.352 176 F C -0.409 175.492 175.800 0.169 0.000 1.108 176 F CA -0.894 57.156 58.000 0.083 0.000 1.162 176 F CB 0.571 39.573 39.000 0.004 0.000 1.118 176 F HN 0.317 nan 8.300 nan 0.000 0.510 177 L N 8.550 129.577 121.223 -0.328 0.000 2.381 177 L HA 0.630 4.968 4.340 -0.004 0.000 0.274 177 L C -1.168 175.538 176.870 -0.273 0.000 0.988 177 L CA -0.699 54.062 54.840 -0.132 0.000 0.824 177 L CB 1.511 43.547 42.059 -0.038 0.000 1.263 177 L HN 0.551 nan 8.230 nan 0.000 0.410 178 I N 0.704 121.246 120.570 -0.048 0.000 2.646 178 I HA 0.816 4.984 4.170 -0.004 0.000 0.299 178 I C -0.790 175.335 176.117 0.012 0.000 1.036 178 I CA -0.466 60.803 61.300 -0.052 0.000 1.074 178 I CB 2.351 40.357 38.000 0.009 0.000 1.258 178 I HN 0.520 nan 8.210 nan 0.000 0.430 179 S N 5.023 120.724 115.700 0.001 0.000 2.532 179 S HA 0.580 5.048 4.470 -0.004 0.000 0.299 179 S C -2.491 172.117 174.600 0.014 0.000 1.105 179 S CA -1.011 57.199 58.200 0.018 0.000 1.018 179 S CB 1.889 65.102 63.200 0.022 0.000 1.021 179 S HN 0.528 nan 8.310 nan 0.000 0.483 191 E N 0.502 120.727 120.200 0.041 0.000 2.274 191 E HA -0.014 4.334 4.350 -0.004 0.000 0.194 191 E C 2.209 178.891 176.600 0.137 0.000 0.996 191 E CA 1.462 57.905 56.400 0.073 0.000 0.840 191 E CB 0.029 29.793 29.700 0.106 0.000 0.772 191 E HN 0.377 nan 8.360 nan 0.000 0.491 192 T N 1.257 115.882 114.554 0.118 0.000 2.788 192 T HA -0.102 4.246 4.350 -0.004 0.000 0.268 192 T C 1.619 176.390 174.700 0.120 0.000 1.044 192 T CA 0.749 62.939 62.100 0.149 0.000 1.139 192 T CB -0.064 68.851 68.868 0.079 0.000 0.867 192 T HN 0.200 nan 8.240 nan 0.000 0.454 193 L N 0.574 121.821 121.223 0.040 0.000 2.675 193 L HA 0.109 4.447 4.340 -0.004 0.000 0.238 193 L C 2.403 179.229 176.870 -0.073 0.000 1.155 193 L CA 0.495 55.333 54.840 -0.004 0.000 0.881 193 L CB -0.302 41.752 42.059 -0.008 0.000 1.008 193 L HN 0.148 nan 8.230 nan 0.000 0.443 194 R N -1.220 119.190 120.500 -0.150 0.000 2.210 194 R HA 0.054 4.392 4.340 -0.004 0.000 0.203 194 R C 1.274 177.172 176.300 -0.670 0.000 1.010 194 R CA 0.933 56.768 56.100 -0.442 0.000 1.008 194 R CB 0.215 30.134 30.300 -0.635 0.000 0.923 194 R HN 0.275 nan 8.270 nan 0.000 0.469 195 F N -0.748 119.187 119.950 -0.025 0.000 2.581 195 F HA 0.371 4.896 4.527 -0.004 0.000 0.278 195 F C 0.924 176.693 175.800 -0.052 0.000 1.000 195 F CA -0.571 57.408 58.000 -0.034 0.000 1.230 195 F CB 0.015 38.996 39.000 -0.033 0.000 1.008 195 F HN -0.175 nan 8.300 nan 0.000 0.695 196 A N 0.534 123.430 122.820 0.127 0.000 2.302 196 A HA 0.283 4.600 4.320 -0.004 0.000 0.285 196 A C 0.582 178.126 177.584 -0.067 0.000 1.105 196 A CA -0.328 51.711 52.037 0.004 0.000 0.816 196 A CB 0.194 19.198 19.000 0.006 0.000 1.067 196 A HN 0.250 nan 8.150 nan 0.000 0.489 197 D N 0.238 120.519 120.400 -0.198 0.000 2.289 197 D HA 0.280 4.918 4.640 -0.004 0.000 0.207 197 D C 0.556 176.793 176.300 -0.106 0.000 0.966 197 D CA 1.641 55.529 54.000 -0.186 0.000 0.868 197 D CB 0.376 40.932 40.800 -0.406 0.000 0.943 197 D HN 0.688 nan 8.370 nan 0.000 0.514 198 A N 0.554 123.288 122.820 -0.143 0.000 2.604 198 A HA 0.584 4.902 4.320 -0.004 0.000 0.295 198 A C -0.954 176.619 177.584 -0.018 0.000 1.067 198 A CA -0.826 51.200 52.037 -0.019 0.000 0.683 198 A CB 1.135 20.180 19.000 0.075 0.000 1.281 198 A HN 0.094 nan 8.150 nan 0.000 0.407 199 I N -0.883 119.695 120.570 0.013 0.000 2.562 199 I HA 0.775 4.942 4.170 -0.004 0.000 0.301 199 I C -0.855 175.272 176.117 0.017 0.000 1.003 199 I CA -0.954 60.353 61.300 0.012 0.000 1.127 199 I CB 1.646 39.655 38.000 0.014 0.000 1.304 199 I HN 0.475 nan 8.210 nan 0.000 0.446 200 I N 5.183 125.760 120.570 0.012 0.000 2.354 200 I HA 0.487 4.655 4.170 -0.004 0.000 0.292 200 I C -0.629 175.498 176.117 0.018 0.000 0.989 200 I CA -0.877 60.431 61.300 0.014 0.000 1.188 200 I CB 1.830 39.831 38.000 0.002 0.000 1.342 200 I HN 0.338 nan 8.210 nan 0.000 0.457 201 V N 5.211 125.140 119.914 0.025 0.000 2.588 201 V HA 0.629 4.747 4.120 -0.004 0.000 0.304 201 V C 0.485 176.599 176.094 0.033 0.000 1.042 201 V CA -0.265 62.042 62.300 0.011 0.000 0.877 201 V CB 1.534 33.352 31.823 -0.007 0.000 0.996 201 V HN 0.977 nan 8.190 nan 0.000 0.425 202 G N 2.650 111.449 108.800 -0.001 0.000 2.487 202 G HA2 0.138 4.096 3.960 -0.004 0.000 0.212 202 G HA3 0.138 4.096 3.960 -0.004 0.000 0.212 202 G C 1.125 175.685 174.900 -0.566 0.000 1.988 202 G CA -0.098 45.015 45.100 0.021 0.000 0.724 202 G HN 0.451 nan 8.290 nan 0.000 0.755 203 R N 1.049 121.121 120.500 -0.714 0.000 2.162 203 R HA -0.170 4.167 4.340 -0.004 0.000 0.245 203 R C 2.659 178.642 176.300 -0.528 0.000 1.129 203 R CA 1.788 57.391 56.100 -0.828 0.000 0.940 203 R CB -1.512 28.585 30.300 -0.338 0.000 0.875 203 R HN 0.400 nan 8.270 nan 0.000 0.437 204 S N 0.007 115.534 115.700 -0.288 0.000 2.441 204 S HA -0.108 4.360 4.470 -0.004 0.000 0.242 204 S C 1.842 176.346 174.600 -0.160 0.000 1.018 204 S CA 1.123 59.217 58.200 -0.176 0.000 0.988 204 S CB -0.056 63.076 63.200 -0.114 0.000 0.778 204 S HN 0.312 nan 8.310 nan 0.000 0.498 205 I N -0.535 119.918 120.570 -0.195 0.000 3.132 205 I HA 0.068 4.236 4.170 -0.004 0.000 0.255 205 I C 1.837 177.935 176.117 -0.032 0.000 1.118 205 I CA 0.438 61.685 61.300 -0.088 0.000 1.463 205 I CB -0.548 37.441 38.000 -0.017 0.000 1.356 205 I HN 0.398 nan 8.210 nan 0.000 0.463 206 Y N 1.021 121.329 120.300 0.014 0.000 2.632 206 Y HA 0.180 4.728 4.550 -0.004 0.000 0.301 206 Y C 1.556 177.467 175.900 0.019 0.000 1.172 206 Y CA 0.596 58.709 58.100 0.022 0.000 1.328 206 Y CB -0.845 37.637 38.460 0.037 0.000 1.016 206 Y HN 0.094 nan 8.280 nan 0.000 0.529 207 L N 0.029 121.237 121.223 -0.024 0.000 2.731 207 L HA 0.496 4.834 4.340 -0.004 0.000 0.240 207 L C 1.273 178.142 176.870 -0.002 0.000 1.120 207 L CA -0.161 54.691 54.840 0.020 0.000 0.913 207 L CB -0.049 41.968 42.059 -0.070 0.000 1.213 207 L HN 0.234 nan 8.230 nan 0.000 0.515 208 A N 0.156 122.962 122.820 -0.024 0.000 2.386 208 A HA 0.046 4.363 4.320 -0.004 0.000 0.248 208 A C 0.807 178.393 177.584 0.002 0.000 1.082 208 A CA -0.210 51.815 52.037 -0.020 0.000 0.789 208 A CB 0.252 19.231 19.000 -0.036 0.000 1.025 208 A HN 0.184 nan 8.150 nan 0.000 0.490 209 D N 0.148 120.547 120.400 -0.001 0.000 2.123 209 D HA -0.125 4.513 4.640 -0.004 0.000 0.196 209 D C 0.263 176.567 176.300 0.008 0.000 0.992 209 D CA 1.845 55.849 54.000 0.006 0.000 0.833 209 D CB 0.076 40.877 40.800 0.002 0.000 0.954 209 D HN 0.589 nan 8.370 nan 0.000 0.455 210 N N 0.048 118.748 118.700 -0.000 0.000 2.716 210 N HA 0.111 4.848 4.740 -0.004 0.000 0.253 210 N C -2.005 173.501 175.510 -0.007 0.000 1.170 210 N CA -1.531 51.520 53.050 0.001 0.000 0.807 210 N CB 1.683 40.169 38.487 -0.001 0.000 1.183 210 N HN -0.241 nan 8.380 nan 0.000 0.524 211 P HA -0.186 nan 4.420 nan 0.000 0.219 211 P C 0.933 178.226 177.300 -0.012 0.000 1.146 211 P CA 0.881 63.981 63.100 0.000 0.000 0.808 211 P CB 0.362 32.080 31.700 0.030 0.000 0.779 212 A N 0.852 123.679 122.820 0.013 0.000 1.877 212 A HA -0.062 4.255 4.320 -0.004 0.000 0.216 212 A C 2.537 180.070 177.584 -0.084 0.000 1.186 212 A CA 2.276 54.345 52.037 0.054 0.000 0.620 212 A CB -1.501 17.567 19.000 0.115 0.000 0.822 212 A HN 0.261 nan 8.150 nan 0.000 0.443 213 A N -0.420 122.358 122.820 -0.070 0.000 1.929 213 A HA 0.278 4.596 4.320 -0.004 0.000 0.216 213 A C 2.470 179.962 177.584 -0.153 0.000 1.176 213 A CA 1.741 53.710 52.037 -0.114 0.000 0.628 213 A CB -0.912 18.055 19.000 -0.056 0.000 0.816 213 A HN 0.994 nan 8.150 nan 0.000 0.444 214 A N 0.206 122.958 122.820 -0.114 0.000 1.883 214 A HA 0.103 4.421 4.320 -0.004 0.000 0.217 214 A C 2.527 180.022 177.584 -0.148 0.000 1.186 214 A CA 2.277 54.249 52.037 -0.107 0.000 0.624 214 A CB -1.118 17.837 19.000 -0.075 0.000 0.822 214 A HN 1.039 nan 8.150 nan 0.000 0.444 215 A N -0.203 122.506 122.820 -0.184 0.000 1.877 215 A HA 0.138 4.456 4.320 -0.004 0.000 0.216 215 A C 2.537 179.897 177.584 -0.373 0.000 1.186 215 A CA 2.291 54.197 52.037 -0.219 0.000 0.620 215 A CB -1.145 17.756 19.000 -0.167 0.000 0.822 215 A HN 1.165 nan 8.150 nan 0.000 0.443 216 A N -0.535 121.887 122.820 -0.664 0.000 1.940 216 A HA 0.094 4.411 4.320 -0.004 0.000 0.219 216 A C 2.371 179.787 177.584 -0.279 0.000 1.176 216 A CA 2.024 53.663 52.037 -0.664 0.000 0.631 216 A CB -1.351 17.226 19.000 -0.705 0.000 0.814 216 A HN 0.724 nan 8.150 nan 0.000 0.446 217 G N 0.956 109.631 108.800 -0.208 0.000 2.453 217 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.215 217 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.215 217 G C 1.527 176.372 174.900 -0.092 0.000 1.201 217 G CA 1.252 46.280 45.100 -0.120 0.000 0.784 217 G HN 0.793 nan 8.290 nan 0.000 0.545 218 I N -1.070 119.445 120.570 -0.092 0.000 2.454 218 I HA -0.032 4.135 4.170 -0.004 0.000 0.254 218 I C 2.505 178.593 176.117 -0.049 0.000 1.156 218 I CA 0.961 62.225 61.300 -0.061 0.000 1.433 218 I CB -0.399 37.569 38.000 -0.054 0.000 1.082 218 I HN 0.109 nan 8.210 nan 0.000 0.432 219 I N 1.531 122.061 120.570 -0.066 0.000 2.353 219 I HA -0.222 3.946 4.170 -0.004 0.000 0.248 219 I C 2.752 178.856 176.117 -0.022 0.000 1.119 219 I CA 1.475 62.755 61.300 -0.033 0.000 1.417 219 I CB -0.393 37.588 38.000 -0.031 0.000 1.078 219 I HN 0.351 nan 8.210 nan 0.000 0.421 220 E N 0.505 120.682 120.200 -0.038 0.000 2.153 220 E HA -0.251 4.096 4.350 -0.004 0.000 0.194 220 E C 2.212 178.802 176.600 -0.017 0.000 0.988 220 E CA 1.342 57.729 56.400 -0.022 0.000 0.811 220 E CB 0.063 29.744 29.700 -0.031 0.000 0.746 220 E HN 0.288 nan 8.360 nan 0.000 0.466 221 S N -0.314 115.373 115.700 -0.022 0.000 2.428 221 S HA -0.018 4.449 4.470 -0.004 0.000 0.230 221 S C 1.822 176.416 174.600 -0.009 0.000 1.014 221 S CA 0.488 58.679 58.200 -0.016 0.000 0.957 221 S CB -0.104 63.084 63.200 -0.020 0.000 0.784 221 S HN 0.323 nan 8.310 nan 0.000 0.499 222 I N 0.775 121.341 120.570 -0.006 0.000 2.500 222 I HA -0.017 4.151 4.170 -0.004 0.000 0.252 222 I C 1.206 177.325 176.117 0.003 0.000 1.142 222 I CA 0.413 61.714 61.300 0.001 0.000 1.451 222 I CB -0.162 37.842 38.000 0.008 0.000 1.093 222 I HN 0.095 nan 8.210 nan 0.000 0.430 223 K N 0.000 120.403 120.400 0.004 0.000 2.780 223 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 223 K CA 0.000 56.291 56.287 0.007 0.000 0.838 223 K CB 0.000 32.506 32.500 0.009 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543