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 1q95_1_K DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.184 176.300 -0.193 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.161 0.000 0.988 1 M CB 0.000 32.312 32.600 -0.480 0.000 1.302 2 T N 1.094 115.482 114.554 -0.276 0.000 3.078 2 T HA 0.461 4.811 4.350 -0.000 0.000 0.328 2 T C -1.071 173.485 174.700 -0.240 0.000 0.987 2 T CA -0.719 61.268 62.100 -0.188 0.000 1.049 2 T CB 0.417 69.257 68.868 -0.047 0.000 1.011 2 T HN 0.420 nan 8.240 nan 0.000 0.463 3 H N 1.232 120.296 119.070 -0.010 0.000 2.437 3 H HA 0.335 4.891 4.556 -0.000 0.000 0.338 3 H C -0.105 175.220 175.328 -0.004 0.000 1.495 3 H CA -0.619 55.419 56.048 -0.016 0.000 1.453 3 H CB 0.735 30.483 29.762 -0.024 0.000 1.707 3 H HN 0.481 nan 8.280 nan 0.000 0.655 4 D N 1.558 122.049 120.400 0.152 0.000 2.316 4 D HA 0.103 4.743 4.640 -0.000 0.000 0.245 4 D C -0.116 176.218 176.300 0.056 0.000 1.171 4 D CA -0.052 53.993 54.000 0.074 0.000 0.856 4 D CB 0.501 41.332 40.800 0.051 0.000 1.090 4 D HN 0.291 nan 8.370 nan 0.000 0.476 5 N N 2.716 121.443 118.700 0.044 0.000 2.813 5 N HA 0.048 4.788 4.740 -0.000 0.000 0.282 5 N C -0.027 175.497 175.510 0.024 0.000 1.748 5 N CA -0.287 52.783 53.050 0.033 0.000 0.860 5 N CB 0.956 39.464 38.487 0.036 0.000 1.204 5 N HN 0.373 nan 8.380 nan 0.000 0.490 6 K N -0.154 120.258 120.400 0.020 0.000 3.446 6 K HA -0.165 4.155 4.320 -0.000 0.000 0.312 6 K C -0.519 176.090 176.600 0.015 0.000 1.329 6 K CA 0.837 57.133 56.287 0.015 0.000 0.935 6 K CB -1.126 31.382 32.500 0.014 0.000 1.281 6 K HN 0.368 nan 8.250 nan 0.000 0.457 7 L N 1.416 122.650 121.223 0.018 0.000 2.366 7 L HA 0.201 4.541 4.340 -0.000 0.000 0.266 7 L C 0.969 177.849 176.870 0.015 0.000 1.010 7 L CA -0.437 54.412 54.840 0.015 0.000 0.879 7 L CB 1.335 43.404 42.059 0.016 0.000 1.228 7 L HN 0.072 nan 8.230 nan 0.000 0.439 8 Q N 1.610 121.417 119.800 0.012 0.000 2.518 8 Q HA 0.028 4.368 4.340 -0.000 0.000 0.217 8 Q C -0.255 175.751 176.000 0.010 0.000 0.974 8 Q CA 0.364 56.174 55.803 0.012 0.000 0.971 8 Q CB 0.168 28.911 28.738 0.008 0.000 0.988 8 Q HN 0.460 nan 8.270 nan 0.000 0.536 9 V N 0.955 120.874 119.914 0.008 0.000 2.658 9 V HA 0.201 4.321 4.120 -0.000 0.000 0.259 9 V C -0.918 175.179 176.094 0.005 0.000 0.933 9 V CA -0.456 61.846 62.300 0.004 0.000 0.871 9 V CB 1.100 32.920 31.823 -0.006 0.000 1.062 9 V HN 0.204 nan 8.190 nan 0.000 0.479 10 E N 2.809 123.018 120.200 0.015 0.000 2.829 10 E HA 0.692 5.042 4.350 -0.000 0.000 0.350 10 E C -0.562 176.054 176.600 0.028 0.000 1.119 10 E CA -0.194 56.216 56.400 0.016 0.000 0.764 10 E CB 2.004 31.713 29.700 0.014 0.000 1.576 10 E HN 0.741 nan 8.360 nan 0.000 0.379 11 A N 2.688 125.533 122.820 0.041 0.000 2.534 11 A HA 0.740 5.060 4.320 -0.000 0.000 0.300 11 A C -1.326 176.312 177.584 0.089 0.000 1.054 11 A CA -0.453 51.635 52.037 0.086 0.000 0.858 11 A CB 0.854 19.900 19.000 0.076 0.000 1.333 11 A HN 0.471 nan 8.150 nan 0.000 0.391 12 I N 0.512 121.160 120.570 0.130 0.000 2.768 12 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 12 I C -1.913 174.074 176.117 -0.216 0.000 1.672 12 I CA -0.538 60.760 61.300 -0.003 0.000 0.962 12 I CB 1.808 39.779 38.000 -0.048 0.000 1.409 12 I HN 0.685 nan 8.210 nan 0.000 0.549 13 K N 5.963 126.142 120.400 -0.369 0.000 2.507 13 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 13 K C -0.747 175.665 176.600 -0.312 0.000 0.969 13 K CA -0.611 55.285 56.287 -0.650 0.000 0.908 13 K CB 1.052 33.069 32.500 -0.806 0.000 1.127 13 K HN 0.666 nan 8.250 nan 0.000 0.437 14 R N 2.215 122.582 120.500 -0.221 0.000 1.470 14 R HA -0.190 4.150 4.340 -0.000 0.000 0.398 14 R C -0.775 175.427 176.300 -0.164 0.000 1.311 14 R CA 1.035 57.092 56.100 -0.070 0.000 1.214 14 R CB -1.062 29.245 30.300 0.011 0.000 3.485 14 R HN 1.045 nan 8.270 nan 0.000 0.483 15 G N 1.731 110.345 108.800 -0.309 0.000 2.344 15 G HA2 0.247 4.207 3.960 -0.000 0.000 0.282 15 G HA3 0.247 4.207 3.960 -0.000 0.000 0.282 15 G C -1.350 173.160 174.900 -0.650 0.000 1.281 15 G CA -0.181 44.513 45.100 -0.677 0.000 0.877 15 G HN 0.498 nan 8.290 nan 0.000 0.494 16 T N -0.126 114.134 114.554 -0.490 0.000 2.855 16 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 16 T C -0.733 173.889 174.700 -0.131 0.000 1.007 16 T CA -0.366 61.581 62.100 -0.255 0.000 1.009 16 T CB 1.862 70.612 68.868 -0.198 0.000 0.983 16 T HN 0.790 nan 8.240 nan 0.000 0.455 17 V N 4.234 124.110 119.914 -0.063 0.000 2.380 17 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 17 V C -0.361 175.723 176.094 -0.018 0.000 1.015 17 V CA -0.764 61.511 62.300 -0.043 0.000 0.834 17 V CB 1.141 32.943 31.823 -0.036 0.000 1.009 17 V HN 0.781 nan 8.190 nan 0.000 0.428 18 I N 3.903 124.466 120.570 -0.013 0.000 2.301 18 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 18 I C -0.090 176.013 176.117 -0.024 0.000 1.046 18 I CA 0.028 61.333 61.300 0.009 0.000 1.282 18 I CB 0.899 38.919 38.000 0.034 0.000 1.409 18 I HN 0.478 nan 8.210 nan 0.000 0.484 19 D N 4.654 125.028 120.400 -0.044 0.000 2.442 19 D HA 0.269 4.909 4.640 -0.000 0.000 0.254 19 D C 0.602 176.828 176.300 -0.123 0.000 1.069 19 D CA -0.092 53.797 54.000 -0.186 0.000 1.017 19 D CB 0.767 41.359 40.800 -0.346 0.000 1.172 19 D HN 0.513 nan 8.370 nan 0.000 0.561 20 H N -0.409 118.675 119.070 0.023 0.000 2.861 20 H HA -0.181 4.375 4.556 -0.000 0.000 0.289 20 H C -0.083 175.261 175.328 0.027 0.000 1.176 20 H CA 0.436 56.498 56.048 0.024 0.000 1.146 20 H CB -1.997 27.779 29.762 0.025 0.000 1.330 20 H HN 0.353 nan 8.280 nan 0.000 0.379 21 I N 2.167 122.782 120.570 0.075 0.000 2.533 21 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 21 I C -1.624 174.531 176.117 0.063 0.000 1.109 21 I CA -1.402 59.937 61.300 0.064 0.000 1.412 21 I CB 0.598 38.615 38.000 0.028 0.000 1.396 21 I HN -0.188 nan 8.210 nan 0.000 0.543 22 P HA 0.018 nan 4.420 nan 0.000 0.267 22 P C -0.326 177.002 177.300 0.047 0.000 1.200 22 P CA -0.145 62.990 63.100 0.060 0.000 0.772 22 P CB 0.559 32.296 31.700 0.062 0.000 0.855 23 A N 2.961 125.804 122.820 0.040 0.000 2.536 23 A HA -0.048 4.272 4.320 -0.000 0.000 0.234 23 A C 0.923 178.528 177.584 0.035 0.000 1.076 23 A CA 0.364 52.419 52.037 0.031 0.000 0.769 23 A CB -0.547 18.467 19.000 0.023 0.000 1.020 23 A HN 0.657 nan 8.150 nan 0.000 0.508 24 Q N -1.506 118.313 119.800 0.031 0.000 2.332 24 Q HA -0.209 4.131 4.340 -0.000 0.000 0.222 24 Q C 0.742 176.776 176.000 0.058 0.000 0.758 24 Q CA 1.648 57.475 55.803 0.041 0.000 1.355 24 Q CB -1.309 27.448 28.738 0.032 0.000 1.705 24 Q HN 0.760 nan 8.270 nan 0.000 0.638 25 I N -2.343 118.257 120.570 0.049 0.000 4.139 25 I HA 0.061 4.231 4.170 -0.000 0.000 0.320 25 I C 2.198 178.312 176.117 -0.005 0.000 1.290 25 I CA 1.226 62.545 61.300 0.033 0.000 1.253 25 I CB -0.803 37.227 38.000 0.050 0.000 1.122 25 I HN 0.170 nan 8.210 nan 0.000 0.421 26 G N 0.899 109.712 108.800 0.021 0.000 2.442 26 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 26 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 26 G C 1.582 176.493 174.900 0.019 0.000 1.141 26 G CA 0.443 45.546 45.100 0.006 0.000 0.763 26 G HN 0.282 nan 8.290 nan 0.000 0.554 27 F N 1.325 121.221 119.950 -0.090 0.000 2.325 27 F HA 0.201 4.728 4.527 0.000 0.000 0.299 27 F C 2.532 178.251 175.800 -0.136 0.000 1.090 27 F CA 0.892 58.835 58.000 -0.094 0.000 1.392 27 F CB 0.037 38.998 39.000 -0.066 0.000 1.053 27 F HN 0.042 nan 8.300 nan 0.000 0.521 28 K N 0.190 120.488 120.400 -0.169 0.000 1.984 28 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 28 K C 2.074 178.368 176.600 -0.511 0.000 1.046 28 K CA 1.864 57.961 56.287 -0.317 0.000 0.934 28 K CB -0.566 31.794 32.500 -0.234 0.000 0.717 28 K HN 0.280 nan 8.250 nan 0.000 0.438 29 L N 0.884 121.775 121.223 -0.553 0.000 2.043 29 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 29 L C 2.403 178.883 176.870 -0.650 0.000 1.075 29 L CA 0.644 54.965 54.840 -0.865 0.000 0.752 29 L CB -0.567 41.086 42.059 -0.678 0.000 0.891 29 L HN 0.131 nan 8.230 nan 0.000 0.432 30 L N -0.404 120.574 121.223 -0.410 0.000 2.079 30 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 30 L C 2.811 179.486 176.870 -0.324 0.000 1.081 30 L CA 1.846 56.510 54.840 -0.293 0.000 0.752 30 L CB -0.876 41.018 42.059 -0.274 0.000 0.896 30 L HN 0.266 nan 8.230 nan 0.000 0.433 31 S N -1.187 114.238 115.700 -0.458 0.000 2.325 31 S HA -0.080 4.390 4.470 -0.000 0.000 0.214 31 S C 2.060 176.515 174.600 -0.242 0.000 1.031 31 S CA 0.886 58.859 58.200 -0.379 0.000 0.972 31 S CB -0.286 62.640 63.200 -0.458 0.000 0.908 31 S HN 0.344 nan 8.310 nan 0.000 0.453 32 L N 0.417 121.459 121.223 -0.303 0.000 2.013 32 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 32 L C 2.246 179.183 176.870 0.111 0.000 1.073 32 L CA 1.769 56.513 54.840 -0.160 0.000 0.753 32 L CB -0.825 41.035 42.059 -0.332 0.000 0.890 32 L HN 0.410 nan 8.230 nan 0.000 0.432 33 F N 0.079 119.937 119.950 -0.154 0.000 2.802 33 F HA -0.011 4.516 4.527 0.000 0.000 0.300 33 F C 0.758 176.505 175.800 -0.088 0.000 1.168 33 F CA -0.422 57.517 58.000 -0.103 0.000 1.433 33 F CB 0.061 39.005 39.000 -0.094 0.000 1.115 33 F HN 0.095 nan 8.300 nan 0.000 0.582 34 K N 0.522 120.961 120.400 0.065 0.000 3.016 34 K HA -0.242 4.078 4.320 -0.000 0.000 0.262 34 K C 0.784 177.393 176.600 0.015 0.000 1.043 34 K CA 0.344 56.635 56.287 0.007 0.000 0.761 34 K CB -2.397 30.111 32.500 0.014 0.000 1.230 34 K HN 0.468 nan 8.250 nan 0.000 0.485 35 L N 0.290 121.530 121.223 0.028 0.000 2.127 35 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 35 L C 2.597 179.463 176.870 -0.006 0.000 1.089 35 L CA 2.271 57.126 54.840 0.025 0.000 0.757 35 L CB -0.767 41.310 42.059 0.030 0.000 0.899 35 L HN 0.524 nan 8.230 nan 0.000 0.434 36 T N -3.875 110.665 114.554 -0.023 0.000 3.088 36 T HA -0.050 4.300 4.350 -0.000 0.000 0.259 36 T C 0.835 175.527 174.700 -0.012 0.000 1.122 36 T CA 0.025 62.114 62.100 -0.018 0.000 1.095 36 T CB -0.281 68.575 68.868 -0.020 0.000 0.930 36 T HN 0.302 nan 8.240 nan 0.000 0.508 37 E N 2.137 122.330 120.200 -0.012 0.000 1.775 37 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 37 E C -0.191 176.405 176.600 -0.006 0.000 1.191 37 E CA -0.216 56.179 56.400 -0.008 0.000 1.048 37 E CB -0.029 29.666 29.700 -0.007 0.000 1.081 37 E HN 0.384 nan 8.360 nan 0.000 0.434 38 T N 0.512 115.062 114.554 -0.006 0.000 2.722 38 T HA 0.112 4.462 4.350 -0.000 0.000 0.314 38 T C -1.015 173.681 174.700 -0.007 0.000 1.675 38 T CA -0.687 61.408 62.100 -0.007 0.000 1.003 38 T CB 1.175 70.037 68.868 -0.011 0.000 1.602 38 T HN 0.101 nan 8.240 nan 0.000 0.496 39 D N 0.748 121.144 120.400 -0.007 0.000 2.369 39 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 39 D C 0.427 176.721 176.300 -0.009 0.000 1.077 39 D CA -0.001 53.996 54.000 -0.006 0.000 0.842 39 D CB 0.371 41.169 40.800 -0.003 0.000 0.947 39 D HN 0.221 nan 8.370 nan 0.000 0.509 40 Q N 0.721 120.513 119.800 -0.015 0.000 2.368 40 Q HA 0.209 4.549 4.340 -0.000 0.000 0.237 40 Q C 0.327 176.313 176.000 -0.023 0.000 0.987 40 Q CA -0.164 55.626 55.803 -0.023 0.000 0.896 40 Q CB 1.077 29.794 28.738 -0.034 0.000 1.241 40 Q HN 0.158 nan 8.270 nan 0.000 0.485 41 R N 1.678 122.162 120.500 -0.027 0.000 2.389 41 R HA 0.345 4.685 4.340 -0.000 0.000 0.295 41 R C -0.507 175.774 176.300 -0.030 0.000 1.075 41 R CA 0.056 56.142 56.100 -0.023 0.000 1.005 41 R CB 0.196 30.485 30.300 -0.019 0.000 0.987 41 R HN 0.509 nan 8.270 nan 0.000 0.452 42 I N 2.718 123.276 120.570 -0.021 0.000 2.545 42 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 42 I C -0.447 175.662 176.117 -0.013 0.000 1.040 42 I CA -0.771 60.516 61.300 -0.022 0.000 1.068 42 I CB 2.574 40.564 38.000 -0.017 0.000 1.251 42 I HN 0.541 nan 8.210 nan 0.000 0.424 43 T N 6.482 121.027 114.554 -0.015 0.000 2.824 43 T HA 0.686 5.036 4.350 -0.000 0.000 0.282 43 T C -0.441 174.255 174.700 -0.007 0.000 0.993 43 T CA -0.363 61.732 62.100 -0.008 0.000 0.967 43 T CB 1.404 70.266 68.868 -0.009 0.000 0.960 43 T HN 0.275 nan 8.240 nan 0.000 0.441 44 I N 1.728 122.299 120.570 0.001 0.000 2.582 44 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 44 I C 0.235 176.354 176.117 0.004 0.000 1.066 44 I CA -0.981 60.322 61.300 0.006 0.000 1.053 44 I CB 2.392 40.406 38.000 0.024 0.000 1.241 44 I HN 0.755 nan 8.210 nan 0.000 0.421 45 G N 6.735 115.534 108.800 -0.001 0.000 2.644 45 G HA2 0.715 4.675 3.960 -0.000 0.000 0.300 45 G HA3 0.715 4.675 3.960 -0.000 0.000 0.300 45 G C -1.077 173.822 174.900 -0.002 0.000 1.395 45 G CA -0.371 44.727 45.100 -0.004 0.000 0.964 45 G HN 0.384 nan 8.290 nan 0.000 0.511 46 L N 1.492 122.714 121.223 -0.002 0.000 2.331 46 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 46 L C 0.531 177.397 176.870 -0.006 0.000 1.022 46 L CA -0.885 53.954 54.840 -0.002 0.000 0.812 46 L CB 1.520 43.573 42.059 -0.009 0.000 1.257 46 L HN 0.801 nan 8.230 nan 0.000 0.435 47 N N 1.645 120.344 118.700 -0.002 0.000 2.738 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 47 N C -0.921 174.589 175.510 -0.000 0.000 1.047 47 N CA -0.090 52.959 53.050 -0.001 0.000 0.707 47 N CB -1.106 37.376 38.487 -0.008 0.000 0.937 47 N HN 0.377 nan 8.380 nan 0.000 0.545 48 L N 0.373 121.596 121.223 0.001 0.000 2.326 48 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 48 L C -1.876 174.998 176.870 0.007 0.000 1.092 48 L CA -1.762 53.078 54.840 0.000 0.000 0.810 48 L CB 0.641 42.696 42.059 -0.006 0.000 1.153 48 L HN -0.189 nan 8.230 nan 0.000 0.439 49 P HA -0.014 nan 4.420 nan 0.000 0.266 49 P C -0.753 176.559 177.300 0.021 0.000 1.215 49 P CA 0.206 63.314 63.100 0.014 0.000 0.763 49 P CB 0.745 32.452 31.700 0.011 0.000 0.806 50 S N 2.801 118.519 115.700 0.031 0.000 2.594 50 S HA 0.429 4.899 4.470 -0.000 0.000 0.322 50 S C 1.588 176.217 174.600 0.048 0.000 1.085 50 S CA -0.417 57.813 58.200 0.049 0.000 1.116 50 S CB -0.047 63.197 63.200 0.073 0.000 0.979 50 S HN 0.508 nan 8.310 nan 0.000 0.465 51 G N 3.544 112.372 108.800 0.046 0.000 2.470 51 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.220 51 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.220 51 G C 0.969 175.894 174.900 0.042 0.000 1.121 51 G CA 0.798 45.921 45.100 0.037 0.000 0.766 51 G HN 0.692 nan 8.290 nan 0.000 0.553 52 E N -0.008 120.231 120.200 0.065 0.000 2.015 52 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 52 E C 2.520 179.143 176.600 0.040 0.000 0.991 52 E CA 1.251 57.687 56.400 0.061 0.000 0.802 52 E CB -0.157 29.626 29.700 0.137 0.000 0.759 52 E HN 0.439 nan 8.360 nan 0.000 0.447 53 M N -2.513 117.126 119.600 0.065 0.000 2.906 53 M HA 0.325 4.805 4.480 -0.000 0.000 0.252 53 M C 1.430 177.752 176.300 0.038 0.000 1.359 53 M CA 1.025 56.354 55.300 0.048 0.000 1.239 53 M CB 1.030 33.673 32.600 0.073 0.000 1.229 53 M HN 0.326 nan 8.290 nan 0.000 0.547 54 G N -0.073 108.752 108.800 0.042 0.000 4.220 54 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.197 54 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.197 54 G C -0.362 174.555 174.900 0.029 0.000 1.518 54 G CA -0.698 44.420 45.100 0.030 0.000 0.955 54 G HN 0.141 nan 8.290 nan 0.000 0.353 55 R N 1.177 121.696 120.500 0.032 0.000 2.515 55 R HA 0.529 4.869 4.340 -0.000 0.000 0.291 55 R C -0.714 175.606 176.300 0.033 0.000 1.046 55 R CA -0.396 55.719 56.100 0.026 0.000 0.914 55 R CB 1.630 31.941 30.300 0.018 0.000 1.191 55 R HN 0.785 nan 8.270 nan 0.000 0.435 56 K N 0.276 120.694 120.400 0.030 0.000 2.395 56 K HA 0.604 4.924 4.320 -0.000 0.000 0.247 56 K C -0.982 175.625 176.600 0.012 0.000 0.973 56 K CA -0.979 55.327 56.287 0.031 0.000 0.828 56 K CB 1.847 34.373 32.500 0.042 0.000 1.272 56 K HN 0.040 nan 8.250 nan 0.000 0.439 57 D N 0.838 121.245 120.400 0.012 0.000 2.217 57 D HA 0.485 5.125 4.640 -0.000 0.000 0.248 57 D C -1.174 175.117 176.300 -0.016 0.000 1.008 57 D CA -0.407 53.595 54.000 0.004 0.000 0.914 57 D CB 1.605 42.414 40.800 0.015 0.000 1.182 57 D HN 0.419 nan 8.370 nan 0.000 0.451 58 L N 1.533 122.743 121.223 -0.020 0.000 2.455 58 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 58 L C -1.768 175.088 176.870 -0.024 0.000 0.968 58 L CA -0.399 54.419 54.840 -0.037 0.000 0.827 58 L CB 1.637 43.665 42.059 -0.052 0.000 1.317 58 L HN 0.385 nan 8.230 nan 0.000 0.407 59 I N 3.683 124.238 120.570 -0.026 0.000 2.647 59 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 59 I C -0.843 175.255 176.117 -0.031 0.000 1.078 59 I CA -0.746 60.541 61.300 -0.021 0.000 1.048 59 I CB 2.236 40.227 38.000 -0.014 0.000 1.239 59 I HN 0.524 nan 8.210 nan 0.000 0.421 60 K N 7.000 127.379 120.400 -0.035 0.000 2.541 60 K HA 0.656 4.976 4.320 -0.000 0.000 0.250 60 K C -1.399 175.164 176.600 -0.063 0.000 0.950 60 K CA -0.497 55.758 56.287 -0.052 0.000 0.805 60 K CB 2.586 35.060 32.500 -0.043 0.000 1.166 60 K HN 0.455 nan 8.250 nan 0.000 0.430 61 I N 2.005 122.517 120.570 -0.097 0.000 2.418 61 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 61 I C 0.059 176.075 176.117 -0.168 0.000 1.008 61 I CA -0.816 60.419 61.300 -0.109 0.000 1.104 61 I CB 1.868 39.808 38.000 -0.101 0.000 1.264 61 I HN 0.436 nan 8.210 nan 0.000 0.438 62 E N 4.838 124.956 120.200 -0.136 0.000 2.354 62 E HA 0.163 4.513 4.350 -0.000 0.000 0.269 62 E C -0.077 176.421 176.600 -0.170 0.000 1.036 62 E CA -0.082 56.224 56.400 -0.156 0.000 0.876 62 E CB 0.438 30.077 29.700 -0.101 0.000 1.009 62 E HN 0.604 nan 8.360 nan 0.000 0.416 63 N N 0.825 119.406 118.700 -0.199 0.000 2.708 63 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 63 N C -1.146 174.282 175.510 -0.137 0.000 1.097 63 N CA 0.490 53.475 53.050 -0.109 0.000 0.710 63 N CB -0.683 37.790 38.487 -0.024 0.000 1.032 63 N HN 0.270 nan 8.380 nan 0.000 0.551 64 T N 0.547 114.864 114.554 -0.394 0.000 2.937 64 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 64 T C -0.879 173.497 174.700 -0.540 0.000 0.991 64 T CA -0.460 61.477 62.100 -0.272 0.000 0.990 64 T CB 0.854 69.629 68.868 -0.155 0.000 0.991 64 T HN 0.075 nan 8.240 nan 0.000 0.440 65 F N 2.164 122.101 119.950 -0.021 0.000 2.482 65 F HA 0.524 5.051 4.527 0.000 0.000 0.331 65 F C 0.187 175.970 175.800 -0.028 0.000 1.115 65 F CA -1.296 56.692 58.000 -0.021 0.000 0.955 65 F CB 1.330 40.317 39.000 -0.022 0.000 1.136 65 F HN 0.312 nan 8.300 nan 0.000 0.452 66 L N 3.287 124.567 121.223 0.095 0.000 2.449 66 L HA 0.237 4.577 4.340 -0.000 0.000 0.255 66 L C 0.772 177.655 176.870 0.022 0.000 1.167 66 L CA -0.063 54.790 54.840 0.021 0.000 1.090 66 L CB -0.071 41.981 42.059 -0.012 0.000 1.385 66 L HN 0.829 nan 8.230 nan 0.000 0.411 67 S N -0.767 114.951 115.700 0.030 0.000 2.564 67 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 67 S C 1.163 175.748 174.600 -0.025 0.000 1.067 67 S CA -0.317 57.889 58.200 0.010 0.000 0.908 67 S CB 0.222 63.435 63.200 0.022 0.000 0.809 67 S HN 0.546 nan 8.310 nan 0.000 0.491 68 E N 0.779 120.960 120.200 -0.031 0.000 2.498 68 E HA 0.161 4.511 4.350 -0.000 0.000 0.203 68 E C -0.095 176.450 176.600 -0.091 0.000 1.013 68 E CA 0.023 56.394 56.400 -0.048 0.000 0.927 68 E CB 0.279 29.961 29.700 -0.029 0.000 1.012 68 E HN 0.305 nan 8.360 nan 0.000 0.482 69 D N 1.169 121.490 120.400 -0.133 0.000 2.460 69 D HA -0.026 4.614 4.640 -0.000 0.000 0.229 69 D C -0.503 175.546 176.300 -0.418 0.000 1.170 69 D CA 0.005 53.855 54.000 -0.249 0.000 0.827 69 D CB 0.081 40.739 40.800 -0.236 0.000 0.973 69 D HN -0.161 nan 8.370 nan 0.000 0.496 70 Q N -0.289 119.359 119.800 -0.252 0.000 2.420 70 Q HA -0.131 4.209 4.340 -0.000 0.000 0.359 70 Q C 1.237 177.121 176.000 -0.192 0.000 1.403 70 Q CA 0.181 55.856 55.803 -0.214 0.000 0.982 70 Q CB -1.853 26.762 28.738 -0.206 0.000 1.137 70 Q HN 0.160 nan 8.270 nan 0.000 0.317 71 V N 0.373 120.240 119.914 -0.079 0.000 2.626 71 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 71 V C 1.814 177.934 176.094 0.042 0.000 1.067 71 V CA 1.846 64.150 62.300 0.007 0.000 1.081 71 V CB -0.171 31.669 31.823 0.028 0.000 0.686 71 V HN 0.484 nan 8.190 nan 0.000 0.468 72 D N 0.426 120.834 120.400 0.012 0.000 2.177 72 D HA -0.259 4.381 4.640 -0.000 0.000 0.189 72 D C 2.338 178.687 176.300 0.081 0.000 1.002 72 D CA 1.952 55.972 54.000 0.034 0.000 0.845 72 D CB -0.329 40.481 40.800 0.017 0.000 0.960 72 D HN 0.533 nan 8.370 nan 0.000 0.447 73 Q N -0.519 119.343 119.800 0.103 0.000 2.061 73 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 73 Q C 2.302 178.539 176.000 0.395 0.000 0.984 73 Q CA 0.736 56.686 55.803 0.245 0.000 0.846 73 Q CB -0.293 28.617 28.738 0.288 0.000 0.902 73 Q HN 0.210 nan 8.270 nan 0.000 0.421 74 L N 0.889 122.372 121.223 0.432 0.000 2.197 74 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 74 L C 2.112 179.146 176.870 0.274 0.000 1.095 74 L CA 1.869 56.986 54.840 0.461 0.000 0.764 74 L CB -0.644 41.647 42.059 0.388 0.000 0.897 74 L HN 0.178 nan 8.230 nan 0.000 0.436 75 A N -1.104 121.819 122.820 0.171 0.000 2.076 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 75 A C 2.155 179.755 177.584 0.026 0.000 1.160 75 A CA 1.848 53.934 52.037 0.081 0.000 0.653 75 A CB -0.618 18.410 19.000 0.045 0.000 0.801 75 A HN 0.538 nan 8.150 nan 0.000 0.455 76 L N -2.653 118.583 121.223 0.020 0.000 2.071 76 L HA -0.072 4.268 4.340 -0.000 0.000 0.201 76 L C 2.453 179.203 176.870 -0.200 0.000 1.076 76 L CA 1.108 55.839 54.840 -0.182 0.000 0.755 76 L CB -0.744 41.105 42.059 -0.350 0.000 0.915 76 L HN 0.431 nan 8.230 nan 0.000 0.445 77 Y N 0.165 120.495 120.300 0.050 0.000 2.337 77 Y HA 0.159 4.709 4.550 -0.000 0.000 0.293 77 Y C 1.407 177.324 175.900 0.029 0.000 1.123 77 Y CA 0.420 58.544 58.100 0.039 0.000 1.201 77 Y CB -0.146 38.309 38.460 -0.009 0.000 1.011 77 Y HN 0.085 nan 8.280 nan 0.000 0.545 78 A N -0.366 122.568 122.820 0.190 0.000 3.159 78 A HA 0.442 4.762 4.320 -0.000 0.000 0.330 78 A C -2.139 175.500 177.584 0.093 0.000 1.032 78 A CA -1.124 50.987 52.037 0.124 0.000 0.841 78 A CB 0.128 19.199 19.000 0.118 0.000 1.093 78 A HN 0.014 nan 8.150 nan 0.000 0.478 79 P HA -0.204 nan 4.420 nan 0.000 0.216 79 P C 1.335 178.656 177.300 0.034 0.000 1.150 79 P CA 1.407 64.523 63.100 0.028 0.000 0.843 79 P CB 0.264 31.958 31.700 -0.009 0.000 0.787 80 Q N -1.136 118.688 119.800 0.039 0.000 2.432 80 Q HA 0.171 4.511 4.340 -0.000 0.000 0.205 80 Q C 0.805 176.849 176.000 0.073 0.000 0.945 80 Q CA -0.196 55.625 55.803 0.030 0.000 0.924 80 Q CB -0.176 28.571 28.738 0.015 0.000 1.016 80 Q HN 0.155 nan 8.270 nan 0.000 0.503 81 A N 1.275 124.160 122.820 0.110 0.000 2.520 81 A HA 0.167 4.487 4.320 -0.000 0.000 0.235 81 A C 0.046 177.722 177.584 0.153 0.000 1.065 81 A CA 0.423 52.552 52.037 0.154 0.000 0.764 81 A CB 0.369 19.442 19.000 0.122 0.000 1.002 81 A HN 0.066 nan 8.150 nan 0.000 0.502 82 T N 1.426 116.100 114.554 0.200 0.000 2.824 82 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 82 T C -0.625 174.141 174.700 0.110 0.000 0.993 82 T CA -0.358 61.846 62.100 0.173 0.000 0.967 82 T CB 1.347 70.388 68.868 0.288 0.000 0.960 82 T HN 0.480 nan 8.240 nan 0.000 0.441 83 V N 4.472 124.439 119.914 0.089 0.000 2.384 83 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 83 V C -0.084 176.050 176.094 0.067 0.000 1.020 83 V CA -0.916 61.427 62.300 0.071 0.000 0.850 83 V CB 1.050 32.918 31.823 0.075 0.000 0.987 83 V HN 0.845 nan 8.190 nan 0.000 0.436 84 N N 4.496 123.229 118.700 0.054 0.000 2.372 84 N HA 0.519 5.259 4.740 -0.000 0.000 0.291 84 N C -0.776 174.775 175.510 0.068 0.000 1.024 84 N CA -0.934 52.151 53.050 0.057 0.000 0.873 84 N CB 2.150 40.663 38.487 0.042 0.000 1.206 84 N HN 0.500 nan 8.380 nan 0.000 0.486 85 R N 2.066 122.635 120.500 0.114 0.000 2.297 85 R HA 0.429 4.769 4.340 -0.000 0.000 0.308 85 R C -0.339 176.057 176.300 0.160 0.000 1.029 85 R CA -0.525 55.702 56.100 0.213 0.000 0.929 85 R CB 1.009 31.492 30.300 0.305 0.000 1.046 85 R HN 0.406 nan 8.270 nan 0.000 0.461 86 I N 1.486 122.137 120.570 0.134 0.000 2.607 86 I HA 0.393 4.563 4.170 -0.000 0.000 0.305 86 I C 0.024 176.201 176.117 0.100 0.000 0.995 86 I CA -0.408 60.933 61.300 0.068 0.000 1.148 86 I CB 1.642 39.631 38.000 -0.018 0.000 1.323 86 I HN 0.609 nan 8.210 nan 0.000 0.461 87 D N 3.732 124.158 120.400 0.042 0.000 2.836 87 D HA 0.092 4.732 4.640 -0.000 0.000 0.215 87 D C -0.168 176.126 176.300 -0.010 0.000 1.255 87 D CA -0.291 53.722 54.000 0.021 0.000 0.822 87 D CB 1.512 42.345 40.800 0.055 0.000 1.656 87 D HN 0.768 nan 8.370 nan 0.000 0.511 88 N N 3.655 122.315 118.700 -0.067 0.000 2.735 88 N HA -0.303 4.437 4.740 -0.000 0.000 0.248 88 N C -0.496 175.099 175.510 0.142 0.000 1.083 88 N CA 1.067 54.125 53.050 0.014 0.000 0.703 88 N CB -1.003 37.529 38.487 0.074 0.000 1.005 88 N HN 0.582 nan 8.380 nan 0.000 0.550 89 Y N -4.011 116.286 120.300 -0.004 0.000 4.798 89 Y HA -0.295 4.255 4.550 -0.000 0.000 0.237 89 Y C 0.446 176.331 175.900 -0.026 0.000 1.017 89 Y CA 1.470 59.555 58.100 -0.026 0.000 2.010 89 Y CB -1.673 36.757 38.460 -0.051 0.000 1.582 89 Y HN 0.463 nan 8.280 nan 0.000 0.621 90 E N -0.547 119.709 120.200 0.092 0.000 2.266 90 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 90 E C -0.769 175.859 176.600 0.046 0.000 0.879 90 E CA -0.908 55.530 56.400 0.064 0.000 0.762 90 E CB 1.687 31.422 29.700 0.059 0.000 1.199 90 E HN -0.066 nan 8.360 nan 0.000 0.422 91 V N 5.498 125.437 119.914 0.041 0.000 2.356 91 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 91 V C 1.503 177.622 176.094 0.043 0.000 1.120 91 V CA 0.659 62.984 62.300 0.042 0.000 1.181 91 V CB -0.428 31.418 31.823 0.038 0.000 1.244 91 V HN 0.654 nan 8.190 nan 0.000 0.487 92 V N 2.196 122.139 119.914 0.048 0.000 2.719 92 V HA 0.343 4.463 4.120 -0.000 0.000 0.252 92 V C 0.973 177.089 176.094 0.037 0.000 1.065 92 V CA 1.245 63.568 62.300 0.038 0.000 1.086 92 V CB -0.298 31.545 31.823 0.034 0.000 0.700 92 V HN 0.688 nan 8.190 nan 0.000 0.467 93 G N -0.094 108.737 108.800 0.052 0.000 2.662 93 G HA2 0.613 4.573 3.960 -0.000 0.000 0.302 93 G HA3 0.613 4.573 3.960 -0.000 0.000 0.302 93 G C -1.472 173.461 174.900 0.056 0.000 1.389 93 G CA -0.756 44.373 45.100 0.049 0.000 0.998 93 G HN 0.369 nan 8.290 nan 0.000 0.502 94 K N 0.092 120.521 120.400 0.047 0.000 2.498 94 K HA 0.731 5.051 4.320 -0.000 0.000 0.254 94 K C -0.827 175.801 176.600 0.047 0.000 0.933 94 K CA -0.581 55.737 56.287 0.052 0.000 0.806 94 K CB 2.026 34.556 32.500 0.050 0.000 1.301 94 K HN 0.903 nan 8.250 nan 0.000 0.432 95 S N 2.429 118.161 115.700 0.054 0.000 2.567 95 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 95 S C -1.490 173.142 174.600 0.053 0.000 1.152 95 S CA -1.251 56.977 58.200 0.047 0.000 0.835 95 S CB 1.361 64.586 63.200 0.042 0.000 1.115 95 S HN 0.566 nan 8.310 nan 0.000 0.459 96 R N 0.694 121.220 120.500 0.042 0.000 2.346 96 R HA 0.576 4.916 4.340 -0.000 0.000 0.311 96 R C -2.952 173.373 176.300 0.042 0.000 0.983 96 R CA -2.049 54.077 56.100 0.043 0.000 0.880 96 R CB 0.290 30.606 30.300 0.026 0.000 1.100 96 R HN 0.502 nan 8.270 nan 0.000 0.453 97 P HA 0.088 nan 4.420 nan 0.000 0.271 97 P C -0.503 176.818 177.300 0.034 0.000 1.220 97 P CA 0.072 63.203 63.100 0.051 0.000 0.768 97 P CB 0.806 32.551 31.700 0.075 0.000 0.848 98 S N 2.763 118.479 115.700 0.027 0.000 2.451 98 S HA 0.376 4.846 4.470 -0.000 0.000 0.301 98 S C -0.124 174.484 174.600 0.013 0.000 1.116 98 S CA -0.784 57.425 58.200 0.015 0.000 1.093 98 S CB 0.166 63.373 63.200 0.011 0.000 1.017 98 S HN 0.323 nan 8.310 nan 0.000 0.482 99 L N 5.839 127.063 121.223 0.002 0.000 2.601 99 L HA 0.134 4.474 4.340 -0.000 0.000 0.277 99 L C -1.911 174.961 176.870 0.004 0.000 1.219 99 L CA -0.990 53.848 54.840 -0.004 0.000 0.915 99 L CB 0.235 42.282 42.059 -0.020 0.000 1.160 99 L HN 0.519 nan 8.230 nan 0.000 0.494 100 P HA 0.119 nan 4.420 nan 0.000 0.274 100 P C -0.122 177.187 177.300 0.016 0.000 1.256 100 P CA -0.455 62.654 63.100 0.016 0.000 0.795 100 P CB 0.737 32.453 31.700 0.026 0.000 1.038 101 E N -0.188 120.022 120.200 0.016 0.000 2.299 101 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 101 E C 0.571 177.188 176.600 0.027 0.000 0.998 101 E CA 0.796 57.206 56.400 0.015 0.000 0.851 101 E CB 0.012 29.716 29.700 0.007 0.000 0.795 101 E HN 0.394 nan 8.360 nan 0.000 0.492 102 R N -0.752 119.769 120.500 0.035 0.000 2.766 102 R HA 0.563 4.903 4.340 -0.000 0.000 0.270 102 R C -1.277 175.067 176.300 0.074 0.000 1.035 102 R CA -0.805 55.329 56.100 0.057 0.000 0.911 102 R CB 1.048 31.366 30.300 0.031 0.000 1.243 102 R HN -0.189 nan 8.270 nan 0.000 0.460 103 I N 1.540 122.180 120.570 0.118 0.000 2.586 103 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 103 I C -1.545 174.673 176.117 0.168 0.000 1.147 103 I CA -0.656 60.724 61.300 0.132 0.000 1.047 103 I CB 1.996 40.082 38.000 0.143 0.000 1.244 103 I HN 0.681 nan 8.210 nan 0.000 0.429 104 D N 5.768 126.239 120.400 0.119 0.000 2.457 104 D HA 0.534 5.174 4.640 -0.000 0.000 0.240 104 D C 0.635 177.004 176.300 0.114 0.000 1.041 104 D CA -0.245 53.822 54.000 0.112 0.000 0.861 104 D CB 1.929 42.764 40.800 0.058 0.000 1.394 104 D HN 0.520 nan 8.370 nan 0.000 0.473 105 N N -0.500 118.277 118.700 0.128 0.000 2.405 105 N HA -0.233 4.507 4.740 -0.000 0.000 0.218 105 N C 1.521 177.108 175.510 0.128 0.000 0.237 105 N CA 1.679 54.797 53.050 0.113 0.000 4.183 105 N CB -1.072 37.461 38.487 0.077 0.000 0.836 105 N HN 0.265 nan 8.380 nan 0.000 0.223 106 V N 2.740 122.727 119.914 0.122 0.000 2.250 106 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 106 V C 1.863 178.030 176.094 0.122 0.000 1.060 106 V CA 2.053 64.424 62.300 0.119 0.000 1.030 106 V CB -0.536 31.369 31.823 0.136 0.000 0.643 106 V HN 0.241 nan 8.190 nan 0.000 0.445 107 L N -0.663 120.643 121.223 0.139 0.000 2.479 107 L HA 0.380 4.720 4.340 -0.000 0.000 0.248 107 L C -0.408 176.575 176.870 0.189 0.000 1.205 107 L CA -0.092 54.789 54.840 0.068 0.000 0.817 107 L CB 0.877 42.812 42.059 -0.206 0.000 1.162 107 L HN -0.012 nan 8.230 nan 0.000 0.486 108 V N 0.168 120.140 119.914 0.096 0.000 2.569 108 V HA 0.112 4.232 4.120 -0.000 0.000 0.301 108 V C -0.393 175.832 176.094 0.218 0.000 1.044 108 V CA -0.785 61.638 62.300 0.205 0.000 0.874 108 V CB 1.770 33.661 31.823 0.114 0.000 1.002 108 V HN 0.892 nan 8.190 nan 0.000 0.424 109 C N 8.286 127.878 119.300 0.485 0.000 2.638 109 C HA 0.203 4.663 4.460 -0.000 0.000 0.410 109 C C -0.321 174.698 174.990 0.048 0.000 1.404 109 C CA -0.680 58.562 59.018 0.374 0.000 1.651 109 C CB 0.261 28.162 27.740 0.268 0.000 2.495 109 C HN 0.825 nan 8.230 nan 0.000 0.606 110 P HA -0.127 nan 4.420 nan 0.000 0.216 110 P C 0.293 177.564 177.300 -0.048 0.000 1.150 110 P CA 1.039 63.899 63.100 -0.400 0.000 0.837 110 P CB -0.207 30.921 31.700 -0.952 0.000 0.786 111 N N 0.083 118.851 118.700 0.113 0.000 2.386 111 N HA -0.073 4.667 4.740 -0.000 0.000 0.273 111 N C 0.927 176.654 175.510 0.361 0.000 1.331 111 N CA 0.644 53.902 53.050 0.348 0.000 0.891 111 N CB 0.126 38.870 38.487 0.427 0.000 1.139 111 N HN 0.020 nan 8.380 nan 0.000 0.487 112 S N 2.311 118.165 115.700 0.256 0.000 2.481 112 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 112 S C 1.206 175.962 174.600 0.260 0.000 0.996 112 S CA 0.489 58.814 58.200 0.207 0.000 0.942 112 S CB -0.125 63.118 63.200 0.071 0.000 0.768 112 S HN 0.761 nan 8.310 nan 0.000 0.520 113 N N 0.097 118.927 118.700 0.215 0.000 2.236 113 N HA 0.082 4.822 4.740 -0.000 0.000 0.196 113 N C 0.081 175.654 175.510 0.105 0.000 1.114 113 N CA -0.235 52.905 53.050 0.151 0.000 0.859 113 N CB 0.421 38.967 38.487 0.098 0.000 0.982 113 N HN 0.442 nan 8.380 nan 0.000 0.493 114 C N 1.062 120.407 119.300 0.075 0.000 2.657 114 C HA 0.038 4.497 4.460 -0.000 0.000 0.420 114 C C 2.189 177.064 174.990 -0.192 0.000 1.323 114 C CA -0.474 58.494 59.018 -0.084 0.000 1.894 114 C CB -0.657 26.979 27.740 -0.174 0.000 2.681 114 C HN 0.453 nan 8.230 nan 0.000 0.613 115 I N 4.480 124.958 120.570 -0.152 0.000 2.756 115 I HA -0.085 4.085 4.170 -0.000 0.000 0.262 115 I C 2.504 178.445 176.117 -0.292 0.000 1.225 115 I CA 2.157 63.349 61.300 -0.181 0.000 1.472 115 I CB -0.175 37.721 38.000 -0.175 0.000 1.094 115 I HN 0.931 nan 8.210 nan 0.000 0.454 116 S N -0.397 115.066 115.700 -0.396 0.000 2.419 116 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 116 S C 2.035 176.499 174.600 -0.226 0.000 1.019 116 S CA 1.360 59.332 58.200 -0.381 0.000 0.982 116 S CB -0.809 62.248 63.200 -0.239 0.000 0.789 116 S HN 0.555 nan 8.310 nan 0.000 0.490 117 H N 2.305 121.352 119.070 -0.039 0.000 2.261 117 H HA 0.196 4.752 4.556 -0.000 0.000 0.301 117 H C 2.566 177.877 175.328 -0.029 0.000 1.067 117 H CA 1.531 57.568 56.048 -0.018 0.000 1.297 117 H CB -1.207 28.553 29.762 -0.003 0.000 1.377 117 H HN 0.611 nan 8.280 nan 0.000 0.492 118 A N 1.460 124.336 122.820 0.094 0.000 2.235 118 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 118 A C 0.577 178.154 177.584 -0.012 0.000 1.172 118 A CA 0.319 52.376 52.037 0.034 0.000 0.786 118 A CB 0.022 19.037 19.000 0.026 0.000 0.804 118 A HN 0.213 nan 8.150 nan 0.000 0.479 119 E N -0.610 119.560 120.200 -0.049 0.000 2.235 119 E HA 0.360 4.710 4.350 -0.000 0.000 0.265 119 E C -2.511 174.050 176.600 -0.065 0.000 0.940 119 E CA -2.301 54.053 56.400 -0.077 0.000 0.819 119 E CB 0.404 30.018 29.700 -0.144 0.000 1.206 119 E HN -0.104 nan 8.360 nan 0.000 0.409 120 P HA 0.024 nan 4.420 nan 0.000 0.249 120 P C -0.642 176.641 177.300 -0.027 0.000 1.686 120 P CA 0.265 63.348 63.100 -0.029 0.000 0.873 120 P CB -0.190 31.498 31.700 -0.021 0.000 1.828 121 V N -4.377 115.511 119.914 -0.043 0.000 2.914 121 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 121 V C 0.028 176.154 176.094 0.052 0.000 1.084 121 V CA -0.970 61.327 62.300 -0.005 0.000 0.963 121 V CB 2.116 33.895 31.823 -0.074 0.000 1.025 121 V HN -0.169 nan 8.190 nan 0.000 0.432 122 S N 2.342 118.103 115.700 0.102 0.000 2.565 122 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 122 S C 0.585 175.283 174.600 0.164 0.000 1.309 122 S CA -0.082 58.185 58.200 0.112 0.000 1.043 122 S CB 1.157 64.409 63.200 0.086 0.000 0.939 122 S HN 1.373 nan 8.310 nan 0.000 0.504 123 S N 1.860 117.652 115.700 0.153 0.000 2.606 123 S HA 0.562 5.032 4.470 -0.000 0.000 0.257 123 S C 0.056 174.692 174.600 0.060 0.000 1.327 123 S CA -0.533 57.754 58.200 0.146 0.000 0.984 123 S CB 0.853 64.222 63.200 0.281 0.000 0.941 123 S HN 0.681 nan 8.310 nan 0.000 0.576 124 S N 0.183 115.801 115.700 -0.137 0.000 2.583 124 S HA 0.562 5.032 4.470 -0.000 0.000 0.294 124 S C -1.999 172.357 174.600 -0.407 0.000 1.121 124 S CA -0.799 57.321 58.200 -0.134 0.000 0.910 124 S CB 0.003 63.079 63.200 -0.208 0.000 1.102 124 S HN 0.615 nan 8.310 nan 0.000 0.451 125 F N 2.309 122.256 119.950 -0.006 0.000 2.569 125 F HA 0.738 5.265 4.527 0.000 0.000 0.312 125 F C 0.378 176.180 175.800 0.005 0.000 1.109 125 F CA -0.724 57.284 58.000 0.013 0.000 0.919 125 F CB 2.095 41.123 39.000 0.047 0.000 1.211 125 F HN 0.717 nan 8.300 nan 0.000 0.446 126 A N 2.691 125.603 122.820 0.154 0.000 2.320 126 A HA 0.659 4.979 4.320 -0.000 0.000 0.287 126 A C -0.625 177.024 177.584 0.108 0.000 1.181 126 A CA -0.519 51.572 52.037 0.089 0.000 0.831 126 A CB 0.246 19.268 19.000 0.037 0.000 1.102 126 A HN 0.550 nan 8.150 nan 0.000 0.513 127 V N 3.279 123.239 119.914 0.076 0.000 2.546 127 V HA 0.555 4.675 4.120 -0.000 0.000 0.284 127 V C 0.540 176.651 176.094 0.028 0.000 1.050 127 V CA -0.214 62.117 62.300 0.050 0.000 0.981 127 V CB 1.011 32.850 31.823 0.027 0.000 0.990 127 V HN 0.950 nan 8.190 nan 0.000 0.474 128 R N 3.097 123.608 120.500 0.019 0.000 2.548 128 R HA 0.398 4.738 4.340 -0.000 0.000 0.280 128 R C -0.962 175.335 176.300 -0.005 0.000 1.061 128 R CA -0.784 55.321 56.100 0.008 0.000 0.915 128 R CB 1.651 31.961 30.300 0.017 0.000 1.210 128 R HN 0.753 nan 8.270 nan 0.000 0.442 129 K N 3.465 123.856 120.400 -0.014 0.000 2.234 129 K HA 0.282 4.602 4.320 -0.000 0.000 0.282 129 K C 0.101 176.693 176.600 -0.012 0.000 1.039 129 K CA -0.156 56.116 56.287 -0.024 0.000 0.928 129 K CB 0.964 33.446 32.500 -0.030 0.000 1.039 129 K HN 0.584 nan 8.250 nan 0.000 0.470 130 R N 2.238 122.732 120.500 -0.010 0.000 1.850 130 R HA 0.391 4.731 4.340 -0.000 0.000 0.152 130 R C -0.595 175.704 176.300 -0.001 0.000 2.001 130 R CA -0.004 56.096 56.100 0.000 0.000 1.578 130 R CB 0.490 30.797 30.300 0.012 0.000 1.261 130 R HN 0.544 nan 8.270 nan 0.000 0.478 131 A N 1.448 124.271 122.820 0.005 0.000 2.741 131 A HA 0.290 4.610 4.320 -0.000 0.000 0.298 131 A C -0.773 176.819 177.584 0.014 0.000 1.153 131 A CA -0.432 51.608 52.037 0.005 0.000 0.816 131 A CB 0.421 19.426 19.000 0.008 0.000 1.396 131 A HN 0.576 nan 8.150 nan 0.000 0.407 132 N N 0.546 119.248 118.700 0.004 0.000 2.708 132 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 132 N C -0.573 174.977 175.510 0.065 0.000 1.097 132 N CA 2.012 55.072 53.050 0.017 0.000 0.710 132 N CB -0.613 37.889 38.487 0.025 0.000 1.032 132 N HN 0.851 nan 8.380 nan 0.000 0.551 133 D N -0.480 119.953 120.400 0.056 0.000 2.826 133 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 133 D C -0.391 175.968 176.300 0.099 0.000 1.329 133 D CA -0.401 53.690 54.000 0.153 0.000 0.854 133 D CB 0.035 40.902 40.800 0.111 0.000 1.494 133 D HN 0.302 nan 8.370 nan 0.000 0.540 134 I N 1.694 122.238 120.570 -0.044 0.000 2.752 134 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 134 I C 0.912 177.079 176.117 0.084 0.000 1.197 134 I CA 0.178 61.436 61.300 -0.071 0.000 1.432 134 I CB 0.710 38.536 38.000 -0.290 0.000 1.359 134 I HN 0.364 nan 8.210 nan 0.000 0.571 135 A N 8.132 130.987 122.820 0.058 0.000 2.312 135 A HA 0.800 5.120 4.320 -0.000 0.000 0.326 135 A C -0.601 177.047 177.584 0.106 0.000 1.172 135 A CA -0.548 51.543 52.037 0.089 0.000 0.821 135 A CB 0.739 19.775 19.000 0.060 0.000 1.166 135 A HN 0.687 nan 8.150 nan 0.000 0.493 136 L N 2.081 123.407 121.223 0.171 0.000 2.349 136 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 136 L C 0.033 177.132 176.870 0.381 0.000 0.996 136 L CA -0.442 54.548 54.840 0.249 0.000 0.825 136 L CB 1.904 44.066 42.059 0.171 0.000 1.243 136 L HN 0.760 nan 8.230 nan 0.000 0.412 137 K N 3.067 123.645 120.400 0.296 0.000 2.281 137 K HA 0.263 4.583 4.320 -0.000 0.000 0.272 137 K C -0.444 176.243 176.600 0.146 0.000 1.048 137 K CA -0.511 55.900 56.287 0.208 0.000 0.898 137 K CB 1.173 33.719 32.500 0.077 0.000 1.128 137 K HN 0.682 nan 8.250 nan 0.000 0.460 138 C N 5.320 124.702 119.300 0.137 0.000 2.590 138 C HA 0.005 4.465 4.460 -0.000 0.000 0.411 138 C C 1.935 176.758 174.990 -0.279 0.000 1.420 138 C CA 0.140 58.978 59.018 -0.299 0.000 1.643 138 C CB -0.411 27.295 27.740 -0.057 0.000 2.528 138 C HN 1.089 nan 8.230 nan 0.000 0.606 139 K N 3.458 123.571 120.400 -0.477 0.000 2.103 139 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 139 K C 0.861 177.181 176.600 -0.466 0.000 1.048 139 K CA 2.148 58.142 56.287 -0.489 0.000 0.930 139 K CB -0.142 31.931 32.500 -0.712 0.000 0.716 139 K HN 0.891 nan 8.250 nan 0.000 0.444 140 Y N 0.256 120.461 120.300 -0.158 0.000 2.186 140 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 140 Y C 2.754 178.609 175.900 -0.075 0.000 1.109 140 Y CA 0.886 58.920 58.100 -0.109 0.000 1.099 140 Y CB -0.942 37.443 38.460 -0.125 0.000 1.030 140 Y HN 0.341 nan 8.280 nan 0.000 0.495 141 C N 0.414 119.782 119.300 0.114 0.000 2.491 141 C HA 0.070 4.530 4.460 -0.000 0.000 0.277 141 C C 1.077 176.094 174.990 0.046 0.000 1.455 141 C CA 0.266 59.330 59.018 0.077 0.000 1.758 141 C CB -1.582 26.217 27.740 0.099 0.000 1.745 141 C HN 0.715 nan 8.230 nan 0.000 0.558 142 E N -0.455 119.755 120.200 0.016 0.000 3.426 142 E HA -0.255 4.095 4.350 -0.000 0.000 0.291 142 E C 0.025 176.623 176.600 -0.004 0.000 0.898 142 E CA 1.051 57.447 56.400 -0.006 0.000 0.970 142 E CB -1.164 28.529 29.700 -0.013 0.000 1.489 142 E HN 0.785 nan 8.360 nan 0.000 0.461 143 K N 0.960 121.372 120.400 0.019 0.000 2.168 143 K HA 0.320 4.640 4.320 -0.000 0.000 0.258 143 K C 0.181 176.669 176.600 -0.187 0.000 1.010 143 K CA 0.035 56.254 56.287 -0.113 0.000 0.929 143 K CB 0.860 33.286 32.500 -0.123 0.000 0.998 143 K HN 0.086 nan 8.250 nan 0.000 0.479 144 E N 1.647 121.583 120.200 -0.441 0.000 2.238 144 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 144 E C -1.369 174.867 176.600 -0.607 0.000 0.887 144 E CA -0.593 55.635 56.400 -0.288 0.000 0.769 144 E CB 0.820 30.464 29.700 -0.093 0.000 1.187 144 E HN 0.275 nan 8.360 nan 0.000 0.416 145 F N 0.390 120.395 119.950 0.092 0.000 2.706 145 F HA 0.451 4.978 4.527 -0.000 0.000 0.328 145 F C 0.180 176.004 175.800 0.039 0.000 1.123 145 F CA -1.025 57.008 58.000 0.056 0.000 0.978 145 F CB 1.422 40.452 39.000 0.051 0.000 1.404 145 F HN 0.292 nan 8.300 nan 0.000 0.497 146 S N -0.262 115.576 115.700 0.231 0.000 2.578 146 S HA 0.198 4.668 4.470 -0.000 0.000 0.283 146 S C 1.049 175.696 174.600 0.078 0.000 1.195 146 S CA -0.536 57.748 58.200 0.141 0.000 1.050 146 S CB 0.360 63.605 63.200 0.075 0.000 1.012 146 S HN 0.792 nan 8.310 nan 0.000 0.511 147 H N 3.944 122.993 119.070 -0.035 0.000 2.518 147 H HA -0.017 4.539 4.556 -0.000 0.000 0.292 147 H C 0.813 176.077 175.328 -0.106 0.000 1.068 147 H CA 1.442 57.422 56.048 -0.112 0.000 1.275 147 H CB -0.422 29.247 29.762 -0.156 0.000 1.375 147 H HN 0.543 nan 8.280 nan 0.000 0.563 148 N N 0.715 119.030 118.700 -0.640 0.000 2.457 148 N HA -0.024 4.716 4.740 -0.000 0.000 0.180 148 N C 1.661 177.048 175.510 -0.205 0.000 1.050 148 N CA 0.824 53.586 53.050 -0.480 0.000 0.906 148 N CB 0.505 38.740 38.487 -0.420 0.000 0.968 148 N HN 0.301 nan 8.380 nan 0.000 0.445 149 V N -0.216 119.621 119.914 -0.128 0.000 3.263 149 V HA 0.060 4.180 4.120 -0.000 0.000 0.248 149 V C 2.132 178.152 176.094 -0.124 0.000 1.145 149 V CA 0.439 62.700 62.300 -0.065 0.000 1.107 149 V CB 0.435 32.285 31.823 0.046 0.000 0.797 149 V HN -0.045 nan 8.190 nan 0.000 0.467 150 V N -0.081 119.736 119.914 -0.163 0.000 2.426 150 V HA -0.006 4.114 4.120 -0.000 0.000 0.242 150 V C 2.173 178.159 176.094 -0.180 0.000 1.036 150 V CA 1.360 63.508 62.300 -0.252 0.000 1.044 150 V CB -0.117 31.483 31.823 -0.370 0.000 0.688 150 V HN 0.385 nan 8.190 nan 0.000 0.462 151 L N 0.422 121.560 121.223 -0.142 0.000 2.109 151 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 151 L C 1.862 178.728 176.870 -0.006 0.000 1.086 151 L CA 1.335 56.146 54.840 -0.047 0.000 0.760 151 L CB -0.486 41.522 42.059 -0.087 0.000 0.910 151 L HN 0.324 nan 8.230 nan 0.000 0.437 152 A N -0.006 122.780 122.820 -0.056 0.000 3.163 152 A HA 0.160 4.480 4.320 -0.000 0.000 0.283 152 A C 0.246 177.804 177.584 -0.045 0.000 1.412 152 A CA -0.330 51.685 52.037 -0.036 0.000 1.053 152 A CB -0.787 18.182 19.000 -0.052 0.000 1.082 152 A HN 0.298 nan 8.150 nan 0.000 0.639 153 N N 0.000 118.671 118.700 -0.049 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 153 N CB 0.000 38.448 38.487 -0.066 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667