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 1i5o_1_B 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 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.191 0.000 1.302 2 T N 3.362 117.797 114.554 -0.198 0.000 0.561 2 T HA -0.119 4.231 4.350 -0.000 0.000 0.771 2 T C -0.929 173.684 174.700 -0.146 0.000 0.992 2 T CA 1.077 63.062 62.100 -0.192 0.000 4.065 2 T CB -1.171 67.674 68.868 -0.039 0.000 2.296 2 T HN 0.669 nan 8.240 nan 0.000 0.396 3 H N 2.093 121.160 119.070 -0.005 0.000 3.138 3 H HA 0.402 4.958 4.556 -0.000 0.000 0.275 3 H C 0.381 175.713 175.328 0.007 0.000 0.997 3 H CA -0.283 55.764 56.048 -0.002 0.000 1.460 3 H CB 0.072 29.833 29.762 -0.002 0.000 1.524 3 H HN 0.565 nan 8.280 nan 0.000 0.532 4 D N 1.711 122.171 120.400 0.101 0.000 3.100 4 D HA 0.049 4.689 4.640 -0.000 0.000 0.350 4 D C 0.653 176.981 176.300 0.048 0.000 1.310 4 D CA -0.301 53.739 54.000 0.066 0.000 0.741 4 D CB 0.235 41.062 40.800 0.046 0.000 1.248 4 D HN 0.475 nan 8.370 nan 0.000 0.527 5 N N 0.678 119.411 118.700 0.055 0.000 2.003 5 N HA -0.148 4.592 4.740 -0.000 0.000 0.179 5 N C 1.614 177.140 175.510 0.026 0.000 1.136 5 N CA 1.147 54.220 53.050 0.039 0.000 0.960 5 N CB 0.425 38.937 38.487 0.041 0.000 0.992 5 N HN -0.134 nan 8.380 nan 0.000 0.425 6 K N -0.634 119.779 120.400 0.021 0.000 2.057 6 K HA 0.267 4.587 4.320 -0.000 0.000 0.206 6 K C -0.181 176.428 176.600 0.015 0.000 1.050 6 K CA 0.919 57.215 56.287 0.015 0.000 0.935 6 K CB -0.097 32.410 32.500 0.012 0.000 0.715 6 K HN 0.430 nan 8.250 nan 0.000 0.439 7 L N 0.424 121.657 121.223 0.017 0.000 3.096 7 L HA 0.171 4.511 4.340 -0.000 0.000 0.242 7 L C -2.147 174.734 176.870 0.018 0.000 0.957 7 L CA -0.233 54.617 54.840 0.016 0.000 1.141 7 L CB 0.803 42.869 42.059 0.011 0.000 1.584 7 L HN 0.046 nan 8.230 nan 0.000 0.570 8 Q N 3.120 122.936 119.800 0.026 0.000 2.443 8 Q HA 0.428 4.768 4.340 -0.000 0.000 0.258 8 Q C -1.736 174.289 176.000 0.041 0.000 0.967 8 Q CA -0.559 55.259 55.803 0.025 0.000 0.951 8 Q CB 2.858 31.607 28.738 0.018 0.000 1.459 8 Q HN 0.428 nan 8.270 nan 0.000 0.415 9 V N 2.328 122.263 119.914 0.036 0.000 2.904 9 V HA 0.475 4.595 4.120 -0.000 0.000 0.305 9 V C 0.423 176.553 176.094 0.060 0.000 1.067 9 V CA -0.127 62.208 62.300 0.058 0.000 1.044 9 V CB 1.513 33.367 31.823 0.052 0.000 1.050 9 V HN 0.878 nan 8.190 nan 0.000 0.475 10 E N 0.460 120.723 120.200 0.106 0.000 2.814 10 E HA 0.179 4.529 4.350 -0.000 0.000 0.198 10 E C -0.645 176.074 176.600 0.199 0.000 1.037 10 E CA 0.032 56.500 56.400 0.113 0.000 1.262 10 E CB 0.672 30.397 29.700 0.042 0.000 1.010 10 E HN 0.866 nan 8.360 nan 0.000 0.392 11 A N 0.932 123.846 122.820 0.156 0.000 2.312 11 A HA 0.686 5.006 4.320 -0.000 0.000 0.326 11 A C -0.078 177.517 177.584 0.019 0.000 1.172 11 A CA -0.523 51.591 52.037 0.128 0.000 0.821 11 A CB 0.815 19.947 19.000 0.219 0.000 1.166 11 A HN 0.200 nan 8.150 nan 0.000 0.493 12 I N 1.232 121.735 120.570 -0.111 0.000 2.532 12 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 12 I C 1.266 177.009 176.117 -0.625 0.000 1.014 12 I CA -0.032 61.121 61.300 -0.246 0.000 1.340 12 I CB 1.118 39.014 38.000 -0.172 0.000 1.422 12 I HN 0.846 nan 8.210 nan 0.000 0.528 13 K N 4.213 124.237 120.400 -0.627 0.000 2.001 13 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 13 K C 0.644 176.971 176.600 -0.455 0.000 1.048 13 K CA 1.206 57.006 56.287 -0.812 0.000 0.932 13 K CB 0.081 32.414 32.500 -0.278 0.000 0.715 13 K HN 0.488 nan 8.250 nan 0.000 0.437 14 R N -1.596 118.755 120.500 -0.248 0.000 2.764 14 R HA 0.407 4.747 4.340 -0.000 0.000 0.270 14 R C -1.161 174.991 176.300 -0.248 0.000 1.014 14 R CA -0.042 55.989 56.100 -0.115 0.000 0.904 14 R CB 2.330 32.648 30.300 0.030 0.000 1.236 14 R HN 0.368 nan 8.270 nan 0.000 0.466 15 G N 0.285 108.813 108.800 -0.452 0.000 2.343 15 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.562 15 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.562 15 G C -1.378 173.161 174.900 -0.602 0.000 1.269 15 G CA -0.781 43.849 45.100 -0.783 0.000 1.011 15 G HN 0.519 nan 8.290 nan 0.000 0.498 16 T N 0.157 114.428 114.554 -0.470 0.000 2.867 16 T HA 0.681 5.031 4.350 -0.000 0.000 0.282 16 T C 0.199 174.807 174.700 -0.153 0.000 1.000 16 T CA 0.197 62.149 62.100 -0.246 0.000 1.042 16 T CB 1.493 70.247 68.868 -0.189 0.000 0.973 16 T HN 1.870 nan 8.240 nan 0.000 0.465 17 V N 1.032 120.889 119.914 -0.096 0.000 2.525 17 V HA 0.682 4.801 4.120 -0.000 0.000 0.299 17 V C -0.806 175.257 176.094 -0.052 0.000 1.034 17 V CA -1.011 61.243 62.300 -0.076 0.000 0.863 17 V CB 0.946 32.724 31.823 -0.075 0.000 0.999 17 V HN 0.845 nan 8.190 nan 0.000 0.423 18 I N 4.518 125.059 120.570 -0.048 0.000 2.312 18 I HA 0.610 4.780 4.170 -0.000 0.000 0.290 18 I C -0.313 175.784 176.117 -0.033 0.000 1.008 18 I CA 0.181 61.464 61.300 -0.029 0.000 1.226 18 I CB 1.334 39.318 38.000 -0.027 0.000 1.371 18 I HN 0.727 nan 8.210 nan 0.000 0.468 19 D N 3.673 124.058 120.400 -0.025 0.000 2.533 19 D HA 0.368 5.007 4.640 -0.000 0.000 0.247 19 D C 0.302 176.598 176.300 -0.006 0.000 1.056 19 D CA -0.113 53.838 54.000 -0.082 0.000 1.054 19 D CB 0.939 41.642 40.800 -0.161 0.000 1.400 19 D HN 0.505 nan 8.370 nan 0.000 0.533 20 H N -0.455 118.611 119.070 -0.006 0.000 2.899 20 H HA -0.164 4.392 4.556 -0.000 0.000 0.282 20 H C -0.220 175.117 175.328 0.015 0.000 1.198 20 H CA 0.535 56.585 56.048 0.003 0.000 1.140 20 H CB -1.736 28.027 29.762 0.001 0.000 1.317 20 H HN 0.346 nan 8.280 nan 0.000 0.375 21 I N 3.356 123.974 120.570 0.080 0.000 2.471 21 I HA 0.078 4.248 4.170 -0.000 0.000 0.286 21 I C -1.452 174.713 176.117 0.080 0.000 1.079 21 I CA -1.440 59.908 61.300 0.080 0.000 1.398 21 I CB 0.823 38.859 38.000 0.060 0.000 1.403 21 I HN -0.148 nan 8.210 nan 0.000 0.530 22 P HA -0.021 nan 4.420 nan 0.000 0.266 22 P C -0.331 177.011 177.300 0.070 0.000 1.193 22 P CA -0.223 62.924 63.100 0.079 0.000 0.770 22 P CB 0.508 32.258 31.700 0.084 0.000 0.836 23 A N 3.060 125.913 122.820 0.055 0.000 2.492 23 A HA -0.005 4.315 4.320 -0.000 0.000 0.236 23 A C 1.082 178.698 177.584 0.052 0.000 1.078 23 A CA 0.204 52.268 52.037 0.046 0.000 0.773 23 A CB -0.486 18.533 19.000 0.032 0.000 1.023 23 A HN 0.646 nan 8.150 nan 0.000 0.504 24 Q N -1.331 118.497 119.800 0.046 0.000 2.406 24 Q HA -0.201 4.139 4.340 -0.000 0.000 0.236 24 Q C 0.740 176.792 176.000 0.087 0.000 0.799 24 Q CA 1.712 57.545 55.803 0.050 0.000 1.286 24 Q CB -1.549 27.210 28.738 0.035 0.000 1.615 24 Q HN 0.806 nan 8.270 nan 0.000 0.621 25 I N -2.554 118.075 120.570 0.098 0.000 3.883 25 I HA 0.025 4.195 4.170 -0.000 0.000 0.305 25 I C 2.209 178.390 176.117 0.106 0.000 1.247 25 I CA 1.016 62.385 61.300 0.114 0.000 1.350 25 I CB -0.514 37.568 38.000 0.137 0.000 1.194 25 I HN 0.202 nan 8.210 nan 0.000 0.441 26 G N 1.893 110.758 108.800 0.107 0.000 2.529 26 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 26 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 26 G C 1.596 176.574 174.900 0.131 0.000 1.177 26 G CA 0.909 46.071 45.100 0.103 0.000 0.773 26 G HN 0.279 nan 8.290 nan 0.000 0.573 27 F N 1.638 121.584 119.950 -0.006 0.000 2.126 27 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 27 F C 2.723 178.498 175.800 -0.042 0.000 1.096 27 F CA 1.958 59.947 58.000 -0.018 0.000 1.255 27 F CB -0.176 38.813 39.000 -0.018 0.000 0.997 27 F HN 0.081 nan 8.300 nan 0.000 0.479 28 K N 0.190 120.612 120.400 0.036 0.000 1.991 28 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 28 K C 2.119 178.589 176.600 -0.217 0.000 1.049 28 K CA 2.059 58.255 56.287 -0.153 0.000 0.932 28 K CB -0.651 31.753 32.500 -0.161 0.000 0.717 28 K HN 0.299 nan 8.250 nan 0.000 0.441 29 L N 1.113 122.291 121.223 -0.075 0.000 2.021 29 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 29 L C 2.503 179.414 176.870 0.069 0.000 1.074 29 L CA 1.392 56.302 54.840 0.118 0.000 0.760 29 L CB -0.804 41.321 42.059 0.109 0.000 0.889 29 L HN 0.255 nan 8.230 nan 0.000 0.433 30 L N -0.270 120.920 121.223 -0.056 0.000 2.013 30 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 30 L C 2.895 179.637 176.870 -0.213 0.000 1.073 30 L CA 2.011 56.779 54.840 -0.121 0.000 0.753 30 L CB -0.546 41.423 42.059 -0.150 0.000 0.890 30 L HN 0.468 nan 8.230 nan 0.000 0.432 31 S N -0.732 114.742 115.700 -0.376 0.000 2.341 31 S HA -0.119 4.350 4.470 -0.000 0.000 0.216 31 S C 1.906 176.331 174.600 -0.292 0.000 1.034 31 S CA 0.236 58.212 58.200 -0.372 0.000 0.964 31 S CB -0.831 62.062 63.200 -0.511 0.000 0.882 31 S HN 0.109 nan 8.310 nan 0.000 0.469 32 L N 1.252 122.248 121.223 -0.379 0.000 2.011 32 L HA -0.076 4.263 4.340 -0.000 0.000 0.225 32 L C 1.804 178.307 176.870 -0.611 0.000 1.084 32 L CA 1.836 56.329 54.840 -0.579 0.000 0.791 32 L CB -1.184 40.325 42.059 -0.916 0.000 0.898 32 L HN 0.442 nan 8.230 nan 0.000 0.440 33 F N -0.762 119.106 119.950 -0.137 0.000 2.645 33 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 33 F C 0.839 176.593 175.800 -0.077 0.000 1.115 33 F CA -0.535 57.415 58.000 -0.083 0.000 1.355 33 F CB -0.390 38.569 39.000 -0.069 0.000 1.026 33 F HN -0.072 nan 8.300 nan 0.000 0.536 34 K N 0.315 120.704 120.400 -0.018 0.000 3.213 34 K HA -0.233 4.087 4.320 -0.000 0.000 0.266 34 K C 0.550 177.149 176.600 -0.001 0.000 0.911 34 K CA 0.320 56.587 56.287 -0.034 0.000 0.684 34 K CB -2.125 30.357 32.500 -0.031 0.000 1.402 34 K HN 0.468 nan 8.250 nan 0.000 0.465 35 L N -0.420 120.809 121.223 0.009 0.000 2.549 35 L HA -0.128 4.212 4.340 -0.000 0.000 0.229 35 L C 2.008 178.868 176.870 -0.017 0.000 1.158 35 L CA 1.501 56.344 54.840 0.005 0.000 0.842 35 L CB -0.615 41.447 42.059 0.006 0.000 0.952 35 L HN 0.499 nan 8.230 nan 0.000 0.452 36 T N -3.584 110.950 114.554 -0.033 0.000 2.942 36 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 36 T C 1.625 176.311 174.700 -0.022 0.000 1.062 36 T CA 0.236 62.317 62.100 -0.033 0.000 1.139 36 T CB -0.117 68.720 68.868 -0.051 0.000 0.883 36 T HN 0.173 nan 8.240 nan 0.000 0.468 37 E N 1.523 121.711 120.200 -0.020 0.000 2.301 37 E HA -0.098 4.252 4.350 -0.000 0.000 0.202 37 E C 1.336 177.932 176.600 -0.008 0.000 1.017 37 E CA 0.813 57.206 56.400 -0.012 0.000 0.831 37 E CB -0.723 28.973 29.700 -0.007 0.000 0.742 37 E HN 0.493 nan 8.360 nan 0.000 0.491 38 T N 0.061 114.609 114.554 -0.009 0.000 2.748 38 T HA -0.020 4.330 4.350 -0.000 0.000 0.304 38 T C 0.556 175.251 174.700 -0.008 0.000 1.041 38 T CA -0.015 62.080 62.100 -0.008 0.000 1.033 38 T CB 0.674 69.534 68.868 -0.014 0.000 0.995 38 T HN -0.119 nan 8.240 nan 0.000 0.536 39 D N 0.121 120.517 120.400 -0.007 0.000 2.431 39 D HA 0.165 4.805 4.640 -0.000 0.000 0.213 39 D C 0.185 176.480 176.300 -0.008 0.000 1.130 39 D CA 0.048 54.045 54.000 -0.005 0.000 0.834 39 D CB 0.302 41.101 40.800 -0.002 0.000 0.985 39 D HN 0.386 nan 8.370 nan 0.000 0.504 40 Q N 0.455 120.246 119.800 -0.014 0.000 2.212 40 Q HA 0.223 4.563 4.340 -0.000 0.000 0.238 40 Q C 0.172 176.158 176.000 -0.023 0.000 0.955 40 Q CA -0.637 55.153 55.803 -0.021 0.000 0.906 40 Q CB 1.724 30.442 28.738 -0.033 0.000 1.215 40 Q HN 0.140 nan 8.270 nan 0.000 0.478 41 R N 1.708 122.192 120.500 -0.026 0.000 2.484 41 R HA 0.166 4.506 4.340 -0.000 0.000 0.293 41 R C -0.775 175.506 176.300 -0.031 0.000 1.023 41 R CA 0.326 56.412 56.100 -0.024 0.000 1.037 41 R CB -0.043 30.242 30.300 -0.025 0.000 0.951 41 R HN 0.481 nan 8.270 nan 0.000 0.418 42 I N 3.851 124.408 120.570 -0.021 0.000 2.465 42 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 42 I C -0.510 175.604 176.117 -0.005 0.000 1.014 42 I CA -0.822 60.466 61.300 -0.019 0.000 1.093 42 I CB 2.466 40.458 38.000 -0.014 0.000 1.267 42 I HN 0.598 nan 8.210 nan 0.000 0.431 43 T N 6.604 121.160 114.554 0.004 0.000 2.812 43 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 43 T C -0.379 174.349 174.700 0.047 0.000 0.990 43 T CA -0.379 61.737 62.100 0.027 0.000 0.960 43 T CB 1.597 70.490 68.868 0.042 0.000 0.948 43 T HN 0.204 nan 8.240 nan 0.000 0.438 44 I N 1.575 122.177 120.570 0.053 0.000 2.603 44 I HA 0.696 4.865 4.170 -0.000 0.000 0.300 44 I C 0.540 176.707 176.117 0.083 0.000 1.017 44 I CA -0.596 60.741 61.300 0.062 0.000 1.098 44 I CB 2.164 40.201 38.000 0.062 0.000 1.279 44 I HN 0.776 nan 8.210 nan 0.000 0.437 45 G N 5.700 114.548 108.800 0.080 0.000 2.675 45 G HA2 0.638 4.597 3.960 -0.000 0.000 0.297 45 G HA3 0.638 4.597 3.960 -0.000 0.000 0.297 45 G C -1.032 173.897 174.900 0.048 0.000 1.399 45 G CA -0.441 44.710 45.100 0.086 0.000 0.981 45 G HN 0.402 nan 8.290 nan 0.000 0.519 46 L N 2.770 124.016 121.223 0.038 0.000 2.257 46 L HA 0.308 4.648 4.340 -0.000 0.000 0.290 46 L C -0.359 176.520 176.870 0.015 0.000 1.044 46 L CA -0.924 53.929 54.840 0.023 0.000 0.810 46 L CB 0.928 42.992 42.059 0.008 0.000 1.193 46 L HN 0.586 nan 8.230 nan 0.000 0.425 47 N N 3.603 122.311 118.700 0.013 0.000 2.621 47 N HA -0.157 4.583 4.740 -0.000 0.000 0.269 47 N C -1.244 174.272 175.510 0.010 0.000 1.154 47 N CA 0.720 53.776 53.050 0.010 0.000 0.696 47 N CB -1.166 37.323 38.487 0.004 0.000 0.878 47 N HN 0.515 nan 8.380 nan 0.000 0.550 48 L N 0.393 121.620 121.223 0.006 0.000 2.298 48 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 48 L C -2.089 174.776 176.870 -0.008 0.000 1.013 48 L CA -1.864 52.977 54.840 0.001 0.000 0.824 48 L CB 1.653 43.708 42.059 -0.007 0.000 1.221 48 L HN -0.120 nan 8.230 nan 0.000 0.418 49 P HA 0.075 nan 4.420 nan 0.000 0.265 49 P C -0.479 176.818 177.300 -0.005 0.000 1.193 49 P CA 0.306 63.408 63.100 0.003 0.000 0.765 49 P CB 1.134 32.838 31.700 0.008 0.000 0.823 50 S N 1.394 117.097 115.700 0.005 0.000 2.627 50 S HA 0.602 5.072 4.470 -0.000 0.000 0.283 50 S C 1.445 176.068 174.600 0.039 0.000 1.127 50 S CA -0.199 58.008 58.200 0.011 0.000 0.863 50 S CB 1.023 64.221 63.200 -0.003 0.000 1.121 50 S HN 0.437 nan 8.310 nan 0.000 0.479 51 G N 1.090 109.920 108.800 0.050 0.000 2.408 51 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 51 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 51 G C 1.018 175.952 174.900 0.057 0.000 1.150 51 G CA 0.467 45.595 45.100 0.046 0.000 0.776 51 G HN 0.694 nan 8.290 nan 0.000 0.542 52 E N -0.765 119.495 120.200 0.099 0.000 2.409 52 E HA 0.028 4.377 4.350 -0.000 0.000 0.198 52 E C 0.293 176.943 176.600 0.082 0.000 1.024 52 E CA 0.419 56.875 56.400 0.093 0.000 0.861 52 E CB 0.045 29.841 29.700 0.160 0.000 0.788 52 E HN 0.216 nan 8.360 nan 0.000 0.521 53 M N -1.612 118.034 119.600 0.076 0.000 2.462 53 M HA 0.099 4.579 4.480 -0.000 0.000 0.275 53 M C -0.182 176.142 176.300 0.041 0.000 0.978 53 M CA -0.072 55.262 55.300 0.056 0.000 0.852 53 M CB 1.005 33.647 32.600 0.070 0.000 1.925 53 M HN -0.083 nan 8.290 nan 0.000 0.545 54 G N 3.658 112.475 108.800 0.029 0.000 3.262 54 G HA2 0.244 4.204 3.960 -0.000 0.000 0.222 54 G HA3 0.244 4.204 3.960 -0.000 0.000 0.222 54 G C 0.238 175.148 174.900 0.017 0.000 1.269 54 G CA 0.204 45.316 45.100 0.020 0.000 1.032 54 G HN 0.546 nan 8.290 nan 0.000 0.502 55 R N -0.598 119.914 120.500 0.020 0.000 2.725 55 R HA 0.421 4.761 4.340 -0.000 0.000 0.254 55 R C -1.227 175.085 176.300 0.021 0.000 1.076 55 R CA -0.830 55.280 56.100 0.017 0.000 0.940 55 R CB 1.818 32.129 30.300 0.018 0.000 1.260 55 R HN 0.396 nan 8.270 nan 0.000 0.466 56 K N 0.941 121.348 120.400 0.012 0.000 2.740 56 K HA 0.253 4.572 4.320 -0.000 0.000 0.279 56 K C -2.047 174.555 176.600 0.002 0.000 1.038 56 K CA -0.966 55.328 56.287 0.011 0.000 0.887 56 K CB 1.433 33.926 32.500 -0.011 0.000 1.411 56 K HN 0.277 nan 8.250 nan 0.000 0.381 57 D N 1.780 122.189 120.400 0.014 0.000 2.175 57 D HA 0.471 5.111 4.640 -0.000 0.000 0.248 57 D C -0.978 175.319 176.300 -0.006 0.000 1.047 57 D CA -0.268 53.743 54.000 0.018 0.000 0.883 57 D CB 1.605 42.432 40.800 0.045 0.000 1.180 57 D HN 0.506 nan 8.370 nan 0.000 0.438 58 L N 2.708 123.927 121.223 -0.008 0.000 2.406 58 L HA 0.541 4.880 4.340 -0.000 0.000 0.272 58 L C -1.514 175.351 176.870 -0.008 0.000 0.980 58 L CA -0.493 54.326 54.840 -0.035 0.000 0.831 58 L CB 0.905 42.909 42.059 -0.091 0.000 1.253 58 L HN 0.323 nan 8.230 nan 0.000 0.406 59 I N 4.713 125.273 120.570 -0.015 0.000 2.465 59 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 59 I C -0.688 175.411 176.117 -0.030 0.000 1.014 59 I CA -0.713 60.583 61.300 -0.007 0.000 1.093 59 I CB 2.002 40.000 38.000 -0.004 0.000 1.267 59 I HN 0.506 nan 8.210 nan 0.000 0.431 60 K N 7.577 127.962 120.400 -0.025 0.000 2.483 60 K HA 0.517 4.837 4.320 -0.000 0.000 0.256 60 K C -0.731 175.830 176.600 -0.065 0.000 0.961 60 K CA -0.494 55.762 56.287 -0.052 0.000 0.873 60 K CB 1.862 34.341 32.500 -0.034 0.000 1.107 60 K HN 0.562 nan 8.250 nan 0.000 0.432 61 I N 0.319 120.830 120.570 -0.098 0.000 2.313 61 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 61 I C 0.233 176.252 176.117 -0.162 0.000 1.091 61 I CA -0.751 60.484 61.300 -0.107 0.000 1.216 61 I CB 0.531 38.472 38.000 -0.098 0.000 1.434 61 I HN 0.585 nan 8.210 nan 0.000 0.487 62 E N 5.419 125.538 120.200 -0.136 0.000 2.467 62 E HA -0.129 4.221 4.350 -0.000 0.000 0.264 62 E C 0.262 176.753 176.600 -0.182 0.000 1.020 62 E CA 0.163 56.466 56.400 -0.162 0.000 0.945 62 E CB 0.359 29.994 29.700 -0.108 0.000 0.942 62 E HN 0.751 nan 8.360 nan 0.000 0.449 63 N N 1.483 120.049 118.700 -0.223 0.000 2.686 63 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 63 N C -1.416 173.989 175.510 -0.176 0.000 1.082 63 N CA 1.650 54.600 53.050 -0.166 0.000 0.725 63 N CB -1.046 37.421 38.487 -0.033 0.000 1.009 63 N HN 0.352 nan 8.380 nan 0.000 0.545 64 T N -0.290 114.047 114.554 -0.363 0.000 2.863 64 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 64 T C -0.492 173.925 174.700 -0.471 0.000 1.009 64 T CA -0.393 61.573 62.100 -0.223 0.000 0.989 64 T CB 1.133 69.916 68.868 -0.143 0.000 1.004 64 T HN 0.040 nan 8.240 nan 0.000 0.455 65 F N 2.431 122.371 119.950 -0.018 0.000 2.646 65 F HA 0.392 4.919 4.527 -0.000 0.000 0.364 65 F C 0.142 175.930 175.800 -0.020 0.000 1.137 65 F CA -1.018 56.970 58.000 -0.020 0.000 1.085 65 F CB 0.950 39.941 39.000 -0.017 0.000 1.331 65 F HN 0.228 nan 8.300 nan 0.000 0.472 66 L N 3.368 124.643 121.223 0.087 0.000 2.615 66 L HA 0.032 4.372 4.340 -0.000 0.000 0.271 66 L C 0.981 177.883 176.870 0.052 0.000 1.183 66 L CA 0.036 54.900 54.840 0.041 0.000 0.933 66 L CB 0.026 42.078 42.059 -0.013 0.000 1.199 66 L HN 0.673 nan 8.230 nan 0.000 0.487 67 S N 2.763 118.486 115.700 0.038 0.000 2.573 67 S HA 0.001 4.470 4.470 -0.000 0.000 0.277 67 S C 1.263 175.869 174.600 0.011 0.000 1.346 67 S CA -0.641 57.576 58.200 0.028 0.000 1.034 67 S CB 0.931 64.144 63.200 0.023 0.000 0.879 67 S HN 0.655 nan 8.310 nan 0.000 0.528 68 E N 1.899 122.105 120.200 0.010 0.000 2.393 68 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 68 E C 0.584 177.180 176.600 -0.007 0.000 1.025 68 E CA 1.175 57.576 56.400 0.001 0.000 0.856 68 E CB -0.548 29.154 29.700 0.003 0.000 0.771 68 E HN 0.765 nan 8.360 nan 0.000 0.526 69 D N 1.511 121.909 120.400 -0.004 0.000 2.113 69 D HA -0.108 4.532 4.640 -0.000 0.000 0.206 69 D C 2.038 178.320 176.300 -0.030 0.000 0.979 69 D CA 0.820 54.818 54.000 -0.004 0.000 0.862 69 D CB -0.492 40.315 40.800 0.011 0.000 1.013 69 D HN 0.106 nan 8.370 nan 0.000 0.455 70 Q N 0.736 120.511 119.800 -0.040 0.000 2.096 70 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 70 Q C 2.388 178.297 176.000 -0.152 0.000 0.993 70 Q CA 1.374 57.113 55.803 -0.106 0.000 0.862 70 Q CB -0.317 28.372 28.738 -0.081 0.000 0.915 70 Q HN 0.115 nan 8.270 nan 0.000 0.416 71 V N 0.910 120.772 119.914 -0.087 0.000 2.324 71 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 71 V C 1.452 177.500 176.094 -0.076 0.000 1.060 71 V CA 2.078 64.332 62.300 -0.076 0.000 1.042 71 V CB -0.543 31.261 31.823 -0.033 0.000 0.650 71 V HN 0.357 nan 8.190 nan 0.000 0.450 72 D N -0.886 119.481 120.400 -0.056 0.000 2.269 72 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 72 D C 2.394 178.670 176.300 -0.040 0.000 0.963 72 D CA 0.546 54.525 54.000 -0.036 0.000 0.864 72 D CB -0.157 40.635 40.800 -0.015 0.000 0.936 72 D HN 0.392 nan 8.370 nan 0.000 0.505 73 Q N 0.104 119.851 119.800 -0.087 0.000 2.167 73 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 73 Q C 2.287 178.239 176.000 -0.081 0.000 0.970 73 Q CA 0.427 56.184 55.803 -0.077 0.000 0.855 73 Q CB -0.172 28.437 28.738 -0.215 0.000 0.911 73 Q HN 0.412 nan 8.270 nan 0.000 0.438 74 L N 0.371 121.477 121.223 -0.195 0.000 2.551 74 L HA -0.112 4.228 4.340 -0.000 0.000 0.230 74 L C 2.176 179.088 176.870 0.069 0.000 1.163 74 L CA 0.524 55.325 54.840 -0.064 0.000 0.826 74 L CB -0.718 41.283 42.059 -0.097 0.000 0.943 74 L HN 0.080 nan 8.230 nan 0.000 0.452 75 A N -0.027 122.812 122.820 0.032 0.000 2.070 75 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 75 A C 2.218 179.796 177.584 -0.010 0.000 1.159 75 A CA 1.152 53.197 52.037 0.014 0.000 0.656 75 A CB -0.305 18.690 19.000 -0.008 0.000 0.800 75 A HN 0.457 nan 8.150 nan 0.000 0.453 76 L N -2.444 118.756 121.223 -0.038 0.000 2.529 76 L HA 0.098 4.437 4.340 -0.000 0.000 0.223 76 L C 1.529 178.157 176.870 -0.403 0.000 1.113 76 L CA 0.546 55.236 54.840 -0.250 0.000 0.861 76 L CB 0.133 41.953 42.059 -0.399 0.000 1.012 76 L HN 0.557 nan 8.230 nan 0.000 0.461 77 Y N -1.375 118.984 120.300 0.099 0.000 2.664 77 Y HA 0.393 4.943 4.550 -0.000 0.000 0.278 77 Y C 0.994 176.938 175.900 0.074 0.000 1.130 77 Y CA 0.111 58.271 58.100 0.100 0.000 1.260 77 Y CB 0.448 38.999 38.460 0.151 0.000 1.369 77 Y HN -0.043 nan 8.280 nan 0.000 0.499 78 A N 1.189 124.135 122.820 0.210 0.000 3.266 78 A HA 0.390 4.710 4.320 -0.000 0.000 0.310 78 A C -2.232 175.400 177.584 0.079 0.000 1.066 78 A CA -1.028 51.087 52.037 0.131 0.000 0.839 78 A CB 0.194 19.271 19.000 0.127 0.000 1.192 78 A HN 0.004 nan 8.150 nan 0.000 0.496 79 P HA -0.167 nan 4.420 nan 0.000 0.217 79 P C 0.838 178.149 177.300 0.019 0.000 1.151 79 P CA 1.122 64.238 63.100 0.026 0.000 0.828 79 P CB 0.340 32.048 31.700 0.013 0.000 0.788 80 Q N -0.262 119.551 119.800 0.023 0.000 2.435 80 Q HA 0.119 4.459 4.340 -0.000 0.000 0.207 80 Q C 1.099 177.116 176.000 0.029 0.000 0.956 80 Q CA 0.160 55.964 55.803 0.001 0.000 0.917 80 Q CB -0.503 28.231 28.738 -0.008 0.000 0.997 80 Q HN 0.186 nan 8.270 nan 0.000 0.497 81 A N 1.809 124.670 122.820 0.067 0.000 2.498 81 A HA 0.254 4.574 4.320 -0.000 0.000 0.239 81 A C 0.444 178.072 177.584 0.074 0.000 1.068 81 A CA 0.130 52.227 52.037 0.101 0.000 0.766 81 A CB 0.134 19.179 19.000 0.075 0.000 1.003 81 A HN 0.238 nan 8.150 nan 0.000 0.497 82 T N -0.780 113.839 114.554 0.108 0.000 2.888 82 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 82 T C -0.572 174.156 174.700 0.046 0.000 1.017 82 T CA -0.724 61.422 62.100 0.076 0.000 1.022 82 T CB 1.454 70.396 68.868 0.122 0.000 1.013 82 T HN 0.680 nan 8.240 nan 0.000 0.465 83 V N 2.793 122.722 119.914 0.025 0.000 2.325 83 V HA 0.395 4.515 4.120 -0.000 0.000 0.280 83 V C -0.227 175.876 176.094 0.014 0.000 1.016 83 V CA -0.954 61.350 62.300 0.007 0.000 0.818 83 V CB 0.462 32.282 31.823 -0.004 0.000 1.019 83 V HN 0.935 nan 8.190 nan 0.000 0.434 84 N N 3.703 122.407 118.700 0.007 0.000 2.426 84 N HA 0.426 5.166 4.740 -0.000 0.000 0.275 84 N C -0.215 175.304 175.510 0.014 0.000 1.019 84 N CA -0.772 52.287 53.050 0.015 0.000 0.941 84 N CB 1.812 40.304 38.487 0.010 0.000 1.123 84 N HN 0.574 nan 8.380 nan 0.000 0.486 85 R N 3.347 123.881 120.500 0.057 0.000 2.234 85 R HA 0.304 4.644 4.340 -0.000 0.000 0.324 85 R C -1.007 175.353 176.300 0.100 0.000 1.054 85 R CA -0.330 55.841 56.100 0.119 0.000 0.912 85 R CB 0.361 30.792 30.300 0.219 0.000 1.030 85 R HN 0.445 nan 8.270 nan 0.000 0.455 86 I N 3.078 123.686 120.570 0.063 0.000 2.607 86 I HA 0.333 4.503 4.170 -0.000 0.000 0.305 86 I C -0.762 175.422 176.117 0.111 0.000 0.995 86 I CA -0.141 61.180 61.300 0.035 0.000 1.148 86 I CB 1.972 39.934 38.000 -0.064 0.000 1.323 86 I HN 0.757 nan 8.210 nan 0.000 0.461 87 D N 4.464 124.919 120.400 0.092 0.000 2.521 87 D HA 0.175 4.814 4.640 -0.000 0.000 0.195 87 D C -0.370 175.991 176.300 0.101 0.000 1.286 87 D CA -0.307 53.766 54.000 0.122 0.000 0.854 87 D CB 0.507 41.397 40.800 0.149 0.000 1.723 87 D HN 0.599 nan 8.370 nan 0.000 0.550 88 N N 3.953 122.724 118.700 0.118 0.000 2.815 88 N HA -0.255 4.485 4.740 -0.000 0.000 0.248 88 N C -0.559 175.159 175.510 0.347 0.000 1.110 88 N CA 1.079 54.266 53.050 0.227 0.000 0.699 88 N CB -0.923 37.650 38.487 0.144 0.000 1.040 88 N HN 0.779 nan 8.380 nan 0.000 0.555 89 Y N -2.526 117.794 120.300 0.034 0.000 4.753 89 Y HA -0.298 4.252 4.550 -0.000 0.000 0.232 89 Y C 0.491 176.406 175.900 0.024 0.000 1.029 89 Y CA 1.759 59.875 58.100 0.026 0.000 1.996 89 Y CB -1.467 37.005 38.460 0.021 0.000 1.602 89 Y HN 0.496 nan 8.280 nan 0.000 0.621 90 E N -0.531 119.749 120.200 0.133 0.000 2.356 90 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 90 E C -0.673 175.965 176.600 0.063 0.000 0.904 90 E CA -0.933 55.521 56.400 0.089 0.000 0.757 90 E CB 1.855 31.606 29.700 0.085 0.000 1.232 90 E HN -0.038 nan 8.360 nan 0.000 0.442 91 V N 3.662 123.605 119.914 0.049 0.000 2.441 91 V HA -0.033 4.087 4.120 -0.000 0.000 0.279 91 V C 0.774 176.896 176.094 0.047 0.000 0.990 91 V CA 0.297 62.623 62.300 0.043 0.000 1.116 91 V CB 0.354 32.197 31.823 0.034 0.000 0.977 91 V HN 0.564 nan 8.190 nan 0.000 0.470 92 V N 3.827 123.776 119.914 0.058 0.000 3.542 92 V HA 0.506 4.626 4.120 -0.000 0.000 0.296 92 V C 1.064 177.184 176.094 0.043 0.000 1.364 92 V CA 0.870 63.200 62.300 0.050 0.000 1.118 92 V CB -0.026 31.830 31.823 0.056 0.000 0.972 92 V HN 1.091 nan 8.190 nan 0.000 0.430 93 G N 0.403 109.231 108.800 0.047 0.000 2.174 93 G HA2 0.289 4.249 3.960 -0.000 0.000 0.312 93 G HA3 0.289 4.249 3.960 -0.000 0.000 0.312 93 G C -1.150 173.773 174.900 0.039 0.000 1.663 93 G CA -0.855 44.269 45.100 0.039 0.000 0.920 93 G HN 0.116 nan 8.290 nan 0.000 0.664 94 K N 0.684 121.102 120.400 0.029 0.000 2.098 94 K HA 0.845 5.165 4.320 -0.000 0.000 0.258 94 K C -0.149 176.464 176.600 0.021 0.000 0.973 94 K CA -0.693 55.610 56.287 0.027 0.000 0.898 94 K CB 1.864 34.379 32.500 0.024 0.000 1.057 94 K HN 0.752 nan 8.250 nan 0.000 0.447 95 S N 1.359 117.071 115.700 0.019 0.000 2.542 95 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 95 S C -1.029 173.576 174.600 0.009 0.000 1.148 95 S CA -1.248 56.960 58.200 0.012 0.000 0.886 95 S CB 1.569 64.777 63.200 0.014 0.000 1.109 95 S HN 0.541 nan 8.310 nan 0.000 0.458 96 R N 0.375 120.877 120.500 0.003 0.000 2.778 96 R HA 0.578 4.918 4.340 -0.000 0.000 0.277 96 R C -3.069 173.228 176.300 -0.005 0.000 0.977 96 R CA -2.390 53.710 56.100 -0.000 0.000 0.950 96 R CB 1.119 31.416 30.300 -0.004 0.000 1.165 96 R HN 0.348 nan 8.270 nan 0.000 0.474 97 P HA 0.042 nan 4.420 nan 0.000 0.263 97 P C -0.966 176.328 177.300 -0.011 0.000 1.247 97 P CA 0.386 63.479 63.100 -0.012 0.000 0.876 97 P CB 0.482 32.178 31.700 -0.007 0.000 0.928 98 S N 3.190 118.883 115.700 -0.012 0.000 2.545 98 S HA 0.190 4.660 4.470 -0.000 0.000 0.275 98 S C 0.265 174.857 174.600 -0.013 0.000 1.299 98 S CA -0.604 57.589 58.200 -0.012 0.000 1.048 98 S CB 0.332 63.526 63.200 -0.010 0.000 0.938 98 S HN 0.336 nan 8.310 nan 0.000 0.496 99 L N 6.197 127.409 121.223 -0.018 0.000 2.534 99 L HA 0.181 4.521 4.340 -0.000 0.000 0.271 99 L C -1.396 175.465 176.870 -0.014 0.000 1.178 99 L CA -0.961 53.865 54.840 -0.023 0.000 0.907 99 L CB -0.041 41.995 42.059 -0.040 0.000 1.164 99 L HN 0.456 nan 8.230 nan 0.000 0.482 100 P HA -0.013 nan 4.420 nan 0.000 0.300 100 P C -0.408 176.896 177.300 0.008 0.000 1.294 100 P CA 0.097 63.202 63.100 0.009 0.000 0.757 100 P CB 0.415 32.131 31.700 0.027 0.000 1.377 101 E N -0.983 119.229 120.200 0.020 0.000 2.676 101 E HA 0.115 4.464 4.350 -0.000 0.000 0.225 101 E C 0.141 176.765 176.600 0.040 0.000 0.944 101 E CA -0.122 56.290 56.400 0.021 0.000 1.156 101 E CB 0.788 30.496 29.700 0.013 0.000 1.117 101 E HN 0.480 nan 8.360 nan 0.000 0.523 102 R N 0.851 121.385 120.500 0.057 0.000 2.603 102 R HA 0.405 4.745 4.340 -0.000 0.000 0.280 102 R C -1.756 174.612 176.300 0.114 0.000 1.185 102 R CA -0.403 55.749 56.100 0.087 0.000 1.039 102 R CB 0.827 31.164 30.300 0.063 0.000 1.247 102 R HN 0.010 nan 8.270 nan 0.000 0.413 103 I N 3.781 124.448 120.570 0.160 0.000 2.330 103 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 103 I C -0.470 175.781 176.117 0.223 0.000 1.001 103 I CA -0.677 60.731 61.300 0.179 0.000 1.193 103 I CB 1.651 39.738 38.000 0.146 0.000 1.345 103 I HN 0.492 nan 8.210 nan 0.000 0.461 104 D N 5.600 126.118 120.400 0.197 0.000 2.229 104 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 104 D C 0.656 177.059 176.300 0.170 0.000 1.027 104 D CA 0.074 54.184 54.000 0.184 0.000 0.923 104 D CB 0.636 41.519 40.800 0.138 0.000 1.174 104 D HN 0.599 nan 8.370 nan 0.000 0.443 105 N N 0.780 119.576 118.700 0.161 0.000 2.628 105 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 105 N C 0.357 175.898 175.510 0.052 0.000 1.045 105 N CA 1.307 54.425 53.050 0.114 0.000 0.782 105 N CB -1.576 36.957 38.487 0.078 0.000 0.989 105 N HN 0.263 nan 8.380 nan 0.000 0.547 106 V N -5.551 114.390 119.914 0.045 0.000 3.398 106 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 106 V C 0.628 176.708 176.094 -0.024 0.000 1.496 106 V CA -0.402 61.855 62.300 -0.071 0.000 1.044 106 V CB 0.036 31.721 31.823 -0.231 0.000 0.880 106 V HN 0.133 nan 8.190 nan 0.000 0.443 107 L N 0.545 121.787 121.223 0.032 0.000 2.319 107 L HA 0.788 5.128 4.340 -0.000 0.000 0.267 107 L C -0.876 176.041 176.870 0.079 0.000 1.011 107 L CA -1.063 53.751 54.840 -0.043 0.000 0.818 107 L CB 2.438 44.308 42.059 -0.315 0.000 1.316 107 L HN -0.053 nan 8.230 nan 0.000 0.432 108 V N 0.520 120.459 119.914 0.042 0.000 2.531 108 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 108 V C -0.283 175.959 176.094 0.247 0.000 1.034 108 V CA -0.826 61.580 62.300 0.178 0.000 0.865 108 V CB 1.911 33.809 31.823 0.125 0.000 0.995 108 V HN 0.893 nan 8.190 nan 0.000 0.424 109 C N 7.716 127.272 119.300 0.427 0.000 2.633 109 C HA 0.226 4.686 4.460 -0.000 0.000 0.415 109 C C -0.629 174.464 174.990 0.172 0.000 1.393 109 C CA -0.638 58.605 59.018 0.374 0.000 1.700 109 C CB 0.454 28.351 27.740 0.261 0.000 2.541 109 C HN 0.817 nan 8.230 nan 0.000 0.603 110 P HA -0.045 nan 4.420 nan 0.000 0.222 110 P C -0.023 177.207 177.300 -0.116 0.000 1.153 110 P CA 0.839 63.751 63.100 -0.314 0.000 0.798 110 P CB -0.138 31.076 31.700 -0.809 0.000 0.796 111 N N 0.140 118.871 118.700 0.052 0.000 2.427 111 N HA -0.029 4.711 4.740 -0.000 0.000 0.269 111 N C 0.953 176.579 175.510 0.194 0.000 1.235 111 N CA 0.346 53.545 53.050 0.249 0.000 0.934 111 N CB 0.054 38.801 38.487 0.434 0.000 1.121 111 N HN -0.076 nan 8.380 nan 0.000 0.480 112 S N 2.413 118.141 115.700 0.047 0.000 2.547 112 S HA -0.095 4.374 4.470 -0.000 0.000 0.235 112 S C 1.224 175.813 174.600 -0.018 0.000 0.980 112 S CA 0.541 58.686 58.200 -0.092 0.000 0.941 112 S CB -0.115 63.033 63.200 -0.086 0.000 0.763 112 S HN 0.640 nan 8.310 nan 0.000 0.532 113 N N 0.429 119.184 118.700 0.092 0.000 2.220 113 N HA 0.117 4.857 4.740 -0.000 0.000 0.195 113 N C 0.107 175.707 175.510 0.150 0.000 1.123 113 N CA -0.299 52.809 53.050 0.097 0.000 0.874 113 N CB 0.221 38.753 38.487 0.076 0.000 0.995 113 N HN 0.482 nan 8.380 nan 0.000 0.498 114 C N 1.114 120.557 119.300 0.238 0.000 2.517 114 C HA 0.031 4.491 4.460 -0.000 0.000 0.403 114 C C 2.323 177.365 174.990 0.086 0.000 1.467 114 C CA -0.594 58.528 59.018 0.174 0.000 1.542 114 C CB -1.572 26.264 27.740 0.161 0.000 2.482 114 C HN 0.499 nan 8.230 nan 0.000 0.610 115 I N 5.460 126.026 120.570 -0.006 0.000 2.300 115 I HA -0.198 3.972 4.170 -0.000 0.000 0.252 115 I C 2.561 178.547 176.117 -0.219 0.000 1.119 115 I CA 2.550 63.801 61.300 -0.082 0.000 1.384 115 I CB -0.314 37.638 38.000 -0.080 0.000 1.062 115 I HN 0.958 nan 8.210 nan 0.000 0.426 116 S N -0.077 115.386 115.700 -0.395 0.000 2.372 116 S HA -0.340 4.129 4.470 -0.000 0.000 0.227 116 S C 2.112 176.479 174.600 -0.388 0.000 1.044 116 S CA 1.747 59.603 58.200 -0.572 0.000 1.050 116 S CB -1.152 61.685 63.200 -0.606 0.000 0.901 116 S HN 0.606 nan 8.310 nan 0.000 0.447 117 H N 2.550 121.560 119.070 -0.099 0.000 2.257 117 H HA -0.087 4.469 4.556 -0.000 0.000 0.292 117 H C 2.772 178.065 175.328 -0.058 0.000 1.075 117 H CA 1.882 57.896 56.048 -0.057 0.000 1.212 117 H CB -1.243 28.501 29.762 -0.030 0.000 1.354 117 H HN 0.631 nan 8.280 nan 0.000 0.497 118 A N 1.738 124.599 122.820 0.069 0.000 2.015 118 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 118 A C 1.106 178.676 177.584 -0.023 0.000 1.163 118 A CA 0.669 52.718 52.037 0.019 0.000 0.646 118 A CB -0.014 18.995 19.000 0.015 0.000 0.806 118 A HN 0.313 nan 8.150 nan 0.000 0.448 119 E N 0.025 120.185 120.200 -0.067 0.000 2.283 119 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 119 E C -2.183 174.361 176.600 -0.093 0.000 1.031 119 E CA -2.119 54.228 56.400 -0.089 0.000 0.868 119 E CB 0.229 29.851 29.700 -0.130 0.000 1.094 119 E HN 0.132 nan 8.360 nan 0.000 0.401 120 P HA -0.000 nan 4.420 nan 0.000 0.286 120 P C 0.042 177.312 177.300 -0.050 0.000 1.577 120 P CA 0.241 63.313 63.100 -0.046 0.000 0.805 120 P CB -0.427 31.257 31.700 -0.027 0.000 1.706 121 V N -3.700 116.157 119.914 -0.095 0.000 2.667 121 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 121 V C 0.073 176.145 176.094 -0.037 0.000 1.048 121 V CA -0.911 61.346 62.300 -0.072 0.000 0.928 121 V CB 1.872 33.578 31.823 -0.195 0.000 1.004 121 V HN -0.103 nan 8.190 nan 0.000 0.444 122 S N 3.028 118.758 115.700 0.051 0.000 2.513 122 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 122 S C 0.542 175.230 174.600 0.148 0.000 1.254 122 S CA -0.006 58.240 58.200 0.076 0.000 1.053 122 S CB 1.005 64.252 63.200 0.078 0.000 0.958 122 S HN 1.471 nan 8.310 nan 0.000 0.491 123 S N 3.183 118.970 115.700 0.145 0.000 2.553 123 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 123 S C 0.105 174.831 174.600 0.211 0.000 1.362 123 S CA -0.286 58.044 58.200 0.216 0.000 1.010 123 S CB 0.453 63.843 63.200 0.318 0.000 0.865 123 S HN 0.598 nan 8.310 nan 0.000 0.543 124 S N 0.875 116.656 115.700 0.135 0.000 2.586 124 S HA 0.528 4.998 4.470 -0.000 0.000 0.296 124 S C -2.028 172.539 174.600 -0.056 0.000 1.120 124 S CA -0.682 57.584 58.200 0.110 0.000 0.927 124 S CB 0.145 63.334 63.200 -0.017 0.000 1.114 124 S HN 0.591 nan 8.310 nan 0.000 0.453 125 F N 2.477 122.453 119.950 0.044 0.000 2.507 125 F HA 0.646 5.173 4.527 -0.000 0.000 0.328 125 F C 0.528 176.344 175.800 0.027 0.000 1.136 125 F CA -0.754 57.274 58.000 0.048 0.000 0.930 125 F CB 1.727 40.778 39.000 0.084 0.000 1.166 125 F HN 0.678 nan 8.300 nan 0.000 0.436 126 A N 3.586 126.498 122.820 0.153 0.000 2.476 126 A HA 0.467 4.787 4.320 -0.000 0.000 0.275 126 A C -0.273 177.380 177.584 0.115 0.000 1.133 126 A CA -0.271 51.821 52.037 0.092 0.000 0.797 126 A CB -0.520 18.499 19.000 0.033 0.000 1.081 126 A HN 0.544 nan 8.150 nan 0.000 0.510 127 V N 4.156 124.123 119.914 0.088 0.000 2.530 127 V HA 0.495 4.615 4.120 -0.000 0.000 0.282 127 V C 0.585 176.691 176.094 0.020 0.000 1.048 127 V CA -0.096 62.236 62.300 0.053 0.000 0.997 127 V CB 0.786 32.628 31.823 0.030 0.000 0.987 127 V HN 0.939 nan 8.190 nan 0.000 0.477 128 R N 3.779 124.281 120.500 0.004 0.000 2.522 128 R HA 0.405 4.745 4.340 -0.000 0.000 0.283 128 R C -0.856 175.425 176.300 -0.031 0.000 1.074 128 R CA -0.743 55.352 56.100 -0.010 0.000 0.925 128 R CB 1.492 31.793 30.300 0.002 0.000 1.205 128 R HN 0.676 nan 8.270 nan 0.000 0.436 129 K N 3.571 123.948 120.400 -0.038 0.000 2.339 129 K HA 0.238 4.558 4.320 -0.000 0.000 0.286 129 K C -0.223 176.359 176.600 -0.030 0.000 1.050 129 K CA -0.019 56.239 56.287 -0.048 0.000 0.956 129 K CB 1.128 33.602 32.500 -0.044 0.000 0.990 129 K HN 0.459 nan 8.250 nan 0.000 0.475 130 R N 1.390 121.872 120.500 -0.029 0.000 2.781 130 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 130 R C 0.505 176.802 176.300 -0.005 0.000 1.025 130 R CA 0.032 56.124 56.100 -0.012 0.000 0.914 130 R CB 1.159 31.457 30.300 -0.004 0.000 1.236 130 R HN 0.660 nan 8.270 nan 0.000 0.465 131 A N 1.712 124.533 122.820 0.001 0.000 2.261 131 A HA -0.416 3.904 4.320 -0.000 0.000 0.271 131 A C 1.421 179.012 177.584 0.012 0.000 2.785 131 A CA 2.993 55.034 52.037 0.006 0.000 1.014 131 A CB -1.554 17.452 19.000 0.010 0.000 0.645 131 A HN 0.850 nan 8.150 nan 0.000 0.482 132 N N -0.476 118.237 118.700 0.023 0.000 2.290 132 N HA 0.043 4.783 4.740 -0.000 0.000 0.179 132 N C 0.248 175.791 175.510 0.055 0.000 1.016 132 N CA 1.535 54.606 53.050 0.035 0.000 0.871 132 N CB 0.177 38.688 38.487 0.040 0.000 0.987 132 N HN 0.840 nan 8.380 nan 0.000 0.431 133 D N -1.799 118.637 120.400 0.060 0.000 2.768 133 D HA 0.122 4.762 4.640 -0.000 0.000 0.327 133 D C -0.870 175.402 176.300 -0.046 0.000 1.302 133 D CA -0.646 53.405 54.000 0.085 0.000 0.897 133 D CB 0.831 41.815 40.800 0.308 0.000 1.420 133 D HN -0.079 nan 8.370 nan 0.000 0.494 134 I N 0.861 121.236 120.570 -0.324 0.000 2.416 134 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 134 I C 0.612 176.648 176.117 -0.134 0.000 1.051 134 I CA -0.351 60.746 61.300 -0.338 0.000 1.375 134 I CB 1.227 38.873 38.000 -0.589 0.000 1.407 134 I HN 0.437 nan 8.210 nan 0.000 0.516 135 A N 8.021 130.827 122.820 -0.023 0.000 2.309 135 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 135 A C -0.526 177.109 177.584 0.084 0.000 1.165 135 A CA -0.454 51.622 52.037 0.064 0.000 0.821 135 A CB 0.442 19.470 19.000 0.048 0.000 1.102 135 A HN 0.718 nan 8.150 nan 0.000 0.500 136 L N 2.610 123.937 121.223 0.173 0.000 2.343 136 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 136 L C 0.073 177.200 176.870 0.427 0.000 0.996 136 L CA -0.424 54.569 54.840 0.254 0.000 0.831 136 L CB 1.682 43.821 42.059 0.134 0.000 1.232 136 L HN 0.784 nan 8.230 nan 0.000 0.413 137 K N 2.967 123.566 120.400 0.332 0.000 2.213 137 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 137 K C -0.527 176.160 176.600 0.145 0.000 1.002 137 K CA -0.515 55.900 56.287 0.212 0.000 0.868 137 K CB 1.583 34.118 32.500 0.059 0.000 1.093 137 K HN 0.669 nan 8.250 nan 0.000 0.454 138 C N 4.978 124.287 119.300 0.015 0.000 2.653 138 C HA 0.086 4.546 4.460 -0.000 0.000 0.421 138 C C 1.841 176.644 174.990 -0.312 0.000 1.334 138 C CA -0.139 58.597 59.018 -0.469 0.000 1.885 138 C CB -0.057 27.542 27.740 -0.235 0.000 2.645 138 C HN 1.100 nan 8.230 nan 0.000 0.601 139 K N 2.859 122.986 120.400 -0.454 0.000 2.097 139 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 139 K C 1.076 177.379 176.600 -0.495 0.000 1.050 139 K CA 1.992 57.993 56.287 -0.477 0.000 0.938 139 K CB -0.125 31.966 32.500 -0.683 0.000 0.718 139 K HN 0.895 nan 8.250 nan 0.000 0.442 140 Y N 0.284 120.483 120.300 -0.168 0.000 2.134 140 Y HA -0.182 4.368 4.550 -0.000 0.000 0.283 140 Y C 2.778 178.635 175.900 -0.073 0.000 1.108 140 Y CA 1.213 59.247 58.100 -0.110 0.000 1.096 140 Y CB -0.922 37.466 38.460 -0.121 0.000 1.005 140 Y HN 0.282 nan 8.280 nan 0.000 0.487 141 C N -0.120 119.244 119.300 0.107 0.000 2.522 141 C HA 0.145 4.605 4.460 -0.000 0.000 0.271 141 C C 0.771 175.769 174.990 0.014 0.000 1.425 141 C CA -0.092 58.969 59.018 0.073 0.000 1.751 141 C CB -1.497 26.315 27.740 0.120 0.000 1.775 141 C HN 0.650 nan 8.230 nan 0.000 0.557 142 E N 0.313 120.496 120.200 -0.028 0.000 2.476 142 E HA -0.160 4.190 4.350 -0.000 0.000 0.251 142 E C -0.697 175.856 176.600 -0.078 0.000 1.130 142 E CA 0.548 56.913 56.400 -0.059 0.000 0.736 142 E CB -0.853 28.817 29.700 -0.050 0.000 1.298 142 E HN 0.726 nan 8.360 nan 0.000 0.400 143 K N 1.142 121.487 120.400 -0.093 0.000 2.235 143 K HA 0.309 4.629 4.320 -0.000 0.000 0.266 143 K C -0.017 176.336 176.600 -0.411 0.000 0.980 143 K CA -0.384 55.727 56.287 -0.294 0.000 0.849 143 K CB 1.581 33.874 32.500 -0.346 0.000 1.098 143 K HN 0.142 nan 8.250 nan 0.000 0.445 144 E N 2.374 122.331 120.200 -0.406 0.000 2.331 144 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 144 E C -1.102 175.244 176.600 -0.424 0.000 1.036 144 E CA -0.211 56.047 56.400 -0.236 0.000 0.864 144 E CB 0.610 30.242 29.700 -0.114 0.000 1.035 144 E HN 0.296 nan 8.360 nan 0.000 0.408 145 F N 0.861 120.887 119.950 0.128 0.000 2.619 145 F HA 0.162 4.689 4.527 0.000 0.000 0.308 145 F C 0.038 175.896 175.800 0.097 0.000 1.097 145 F CA -1.037 57.029 58.000 0.110 0.000 0.953 145 F CB 2.069 41.153 39.000 0.140 0.000 1.287 145 F HN 0.271 nan 8.300 nan 0.000 0.446 146 S N 1.675 117.558 115.700 0.305 0.000 2.505 146 S HA 0.048 4.518 4.470 -0.000 0.000 0.276 146 S C 1.325 176.045 174.600 0.200 0.000 1.274 146 S CA -0.570 57.768 58.200 0.231 0.000 1.053 146 S CB 0.194 63.483 63.200 0.149 0.000 0.919 146 S HN 0.778 nan 8.310 nan 0.000 0.490 147 H N 4.605 123.686 119.070 0.018 0.000 2.492 147 H HA -0.114 4.442 4.556 -0.000 0.000 0.296 147 H C 1.343 176.635 175.328 -0.060 0.000 1.095 147 H CA 2.015 58.031 56.048 -0.053 0.000 1.281 147 H CB -0.932 28.779 29.762 -0.084 0.000 1.374 147 H HN 0.697 nan 8.280 nan 0.000 0.545 148 N N 0.512 118.866 118.700 -0.577 0.000 2.036 148 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 148 N C 2.145 177.533 175.510 -0.204 0.000 1.037 148 N CA 2.340 55.130 53.050 -0.433 0.000 0.855 148 N CB -0.055 38.282 38.487 -0.251 0.000 1.033 148 N HN 0.165 nan 8.380 nan 0.000 0.423 149 V N 0.138 119.984 119.914 -0.112 0.000 2.295 149 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 149 V C 2.205 178.223 176.094 -0.126 0.000 1.049 149 V CA 1.393 63.640 62.300 -0.087 0.000 1.024 149 V CB -0.772 31.025 31.823 -0.043 0.000 0.648 149 V HN 0.159 nan 8.190 nan 0.000 0.447 150 V N -0.086 119.746 119.914 -0.137 0.000 2.324 150 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 150 V C 2.338 178.342 176.094 -0.150 0.000 1.060 150 V CA 2.077 64.265 62.300 -0.186 0.000 1.042 150 V CB -0.724 30.951 31.823 -0.247 0.000 0.650 150 V HN 0.434 nan 8.190 nan 0.000 0.450 151 L N 0.119 121.267 121.223 -0.125 0.000 2.072 151 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 151 L C 2.144 178.984 176.870 -0.049 0.000 1.079 151 L CA 1.216 56.015 54.840 -0.069 0.000 0.752 151 L CB -0.512 41.501 42.059 -0.077 0.000 0.906 151 L HN 0.345 nan 8.230 nan 0.000 0.436 152 A N -0.177 122.599 122.820 -0.073 0.000 2.543 152 A HA 0.094 4.414 4.320 -0.000 0.000 0.258 152 A C 0.186 177.736 177.584 -0.057 0.000 1.391 152 A CA 0.131 52.135 52.037 -0.055 0.000 1.066 152 A CB -0.922 18.041 19.000 -0.062 0.000 0.972 152 A HN 0.443 nan 8.150 nan 0.000 0.560 153 N N 0.000 118.665 118.700 -0.058 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 153 N CB 0.000 38.434 38.487 -0.089 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667