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 1nbe_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ AAVNRIDNYE 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.189 55.300 -0.186 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.279 0.000 1.302 2 T N 0.109 114.665 114.554 0.004 0.000 2.779 2 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 2 T C -1.091 173.737 174.700 0.213 0.000 0.987 2 T CA -0.182 61.967 62.100 0.081 0.000 0.966 2 T CB 1.174 70.082 68.868 0.067 0.000 0.933 2 T HN 0.221 nan 8.240 nan 0.000 0.442 3 H N 2.391 121.468 119.070 0.011 0.000 2.708 3 H HA 0.335 4.891 4.556 -0.000 0.000 0.320 3 H C -1.076 174.259 175.328 0.011 0.000 0.991 3 H CA -0.694 55.359 56.048 0.009 0.000 1.243 3 H CB 1.388 31.157 29.762 0.011 0.000 1.446 3 H HN 0.563 nan 8.280 nan 0.000 0.502 4 D N 2.041 122.463 120.400 0.037 0.000 2.502 4 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 4 D C 0.140 176.417 176.300 -0.038 0.000 1.092 4 D CA -0.489 53.517 54.000 0.011 0.000 0.839 4 D CB 1.138 41.946 40.800 0.013 0.000 1.264 4 D HN 0.403 nan 8.370 nan 0.000 0.511 5 N N 2.048 120.733 118.700 -0.026 0.000 2.234 5 N HA 0.218 4.958 4.740 -0.000 0.000 0.227 5 N C 0.080 175.576 175.510 -0.024 0.000 1.151 5 N CA 0.157 53.183 53.050 -0.041 0.000 0.865 5 N CB 0.431 38.897 38.487 -0.035 0.000 1.066 5 N HN 0.303 nan 8.380 nan 0.000 0.515 6 K N -0.980 119.411 120.400 -0.015 0.000 2.537 6 K HA 0.294 4.614 4.320 -0.000 0.000 0.216 6 K C -0.601 175.993 176.600 -0.009 0.000 1.349 6 K CA 0.100 56.381 56.287 -0.010 0.000 0.841 6 K CB 0.545 33.043 32.500 -0.004 0.000 1.659 6 K HN -0.125 nan 8.250 nan 0.000 0.435 7 L N 3.902 125.122 121.223 -0.006 0.000 2.288 7 L HA 0.240 4.580 4.340 -0.000 0.000 0.283 7 L C -0.818 176.047 176.870 -0.008 0.000 1.072 7 L CA -0.058 54.779 54.840 -0.005 0.000 0.862 7 L CB 0.545 42.603 42.059 -0.001 0.000 1.245 7 L HN 0.099 nan 8.230 nan 0.000 0.432 8 Q N 1.323 121.116 119.800 -0.013 0.000 2.260 8 Q HA 0.653 4.993 4.340 -0.000 0.000 0.242 8 Q C -0.581 175.412 176.000 -0.013 0.000 0.932 8 Q CA -0.517 55.275 55.803 -0.020 0.000 0.891 8 Q CB 2.045 30.766 28.738 -0.029 0.000 1.222 8 Q HN 0.285 nan 8.270 nan 0.000 0.453 9 V N 2.361 122.266 119.914 -0.015 0.000 2.409 9 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 9 V C -0.105 175.983 176.094 -0.010 0.000 1.020 9 V CA -0.838 61.457 62.300 -0.008 0.000 0.848 9 V CB 1.471 33.294 31.823 -0.001 0.000 0.990 9 V HN 0.841 nan 8.190 nan 0.000 0.430 10 E N 5.403 125.601 120.200 -0.003 0.000 2.422 10 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 10 E C -0.390 176.207 176.600 -0.004 0.000 1.108 10 E CA -0.186 56.217 56.400 0.005 0.000 0.943 10 E CB 1.606 31.313 29.700 0.012 0.000 0.961 10 E HN 0.634 nan 8.360 nan 0.000 0.443 11 A N 3.757 126.579 122.820 0.002 0.000 2.350 11 A HA 0.562 4.882 4.320 -0.000 0.000 0.324 11 A C 0.410 177.925 177.584 -0.115 0.000 1.118 11 A CA -0.917 51.099 52.037 -0.035 0.000 0.783 11 A CB 0.447 19.446 19.000 -0.002 0.000 1.236 11 A HN 0.690 nan 8.150 nan 0.000 0.457 12 I N -0.316 120.149 120.570 -0.175 0.000 3.079 12 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 12 I C 1.198 177.003 176.117 -0.519 0.000 1.094 12 I CA -0.600 60.536 61.300 -0.273 0.000 1.295 12 I CB 0.668 38.548 38.000 -0.200 0.000 1.443 12 I HN 0.861 nan 8.210 nan 0.000 0.607 13 K N 1.731 121.771 120.400 -0.600 0.000 2.044 13 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 13 K C 0.894 177.304 176.600 -0.316 0.000 1.045 13 K CA 0.465 56.298 56.287 -0.755 0.000 0.951 13 K CB 0.308 32.516 32.500 -0.486 0.000 0.738 13 K HN 0.745 nan 8.250 nan 0.000 0.443 14 R N -1.100 119.283 120.500 -0.195 0.000 2.837 14 R HA 0.412 4.752 4.340 -0.000 0.000 0.271 14 R C -0.875 175.288 176.300 -0.229 0.000 0.993 14 R CA 0.111 56.148 56.100 -0.105 0.000 0.931 14 R CB 2.131 32.457 30.300 0.044 0.000 1.206 14 R HN 0.508 nan 8.270 nan 0.000 0.474 15 G N 0.370 108.882 108.800 -0.480 0.000 2.255 15 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 15 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 15 G C -1.490 172.992 174.900 -0.697 0.000 1.307 15 G CA -0.460 44.227 45.100 -0.689 0.000 1.162 15 G HN 0.613 nan 8.290 nan 0.000 0.494 16 T N -0.294 113.999 114.554 -0.434 0.000 2.886 16 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 16 T C -0.736 173.852 174.700 -0.186 0.000 1.012 16 T CA -0.435 61.485 62.100 -0.299 0.000 0.982 16 T CB 2.258 70.976 68.868 -0.250 0.000 1.018 16 T HN 1.072 nan 8.240 nan 0.000 0.451 17 V N 3.944 123.771 119.914 -0.146 0.000 2.328 17 V HA 0.384 4.504 4.120 -0.000 0.000 0.278 17 V C -0.016 176.019 176.094 -0.098 0.000 1.021 17 V CA -0.724 61.509 62.300 -0.112 0.000 0.838 17 V CB 0.819 32.581 31.823 -0.101 0.000 0.999 17 V HN 0.819 nan 8.190 nan 0.000 0.447 18 I N 4.188 124.707 120.570 -0.086 0.000 2.256 18 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 18 I C 0.186 176.264 176.117 -0.065 0.000 1.127 18 I CA 0.033 61.289 61.300 -0.073 0.000 1.247 18 I CB 0.449 38.407 38.000 -0.069 0.000 1.460 18 I HN 0.566 nan 8.210 nan 0.000 0.511 19 D N 3.896 124.241 120.400 -0.091 0.000 2.340 19 D HA 0.228 4.868 4.640 -0.000 0.000 0.251 19 D C 0.159 176.423 176.300 -0.061 0.000 1.080 19 D CA 0.060 53.977 54.000 -0.138 0.000 0.971 19 D CB 0.550 41.179 40.800 -0.285 0.000 1.137 19 D HN 0.477 nan 8.370 nan 0.000 0.475 20 H N -0.286 118.780 119.070 -0.006 0.000 2.680 20 H HA -0.148 4.408 4.556 -0.000 0.000 0.328 20 H C -0.502 174.828 175.328 0.004 0.000 1.139 20 H CA -0.154 55.893 56.048 -0.001 0.000 1.124 20 H CB -1.161 28.598 29.762 -0.005 0.000 1.584 20 H HN 0.256 nan 8.280 nan 0.000 0.410 21 I N 2.786 123.429 120.570 0.121 0.000 2.336 21 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 21 I C -1.825 174.339 176.117 0.079 0.000 0.991 21 I CA -2.037 59.312 61.300 0.082 0.000 1.227 21 I CB 1.387 39.422 38.000 0.058 0.000 1.366 21 I HN 0.018 nan 8.210 nan 0.000 0.466 22 P HA 0.036 nan 4.420 nan 0.000 0.269 22 P C -0.282 177.054 177.300 0.059 0.000 1.209 22 P CA -0.224 62.910 63.100 0.056 0.000 0.776 22 P CB 0.652 32.384 31.700 0.053 0.000 0.876 23 A N 3.129 125.978 122.820 0.048 0.000 2.547 23 A HA -0.043 4.277 4.320 -0.000 0.000 0.233 23 A C 1.171 178.786 177.584 0.052 0.000 1.067 23 A CA 0.441 52.505 52.037 0.045 0.000 0.763 23 A CB -0.521 18.498 19.000 0.032 0.000 1.007 23 A HN 0.669 nan 8.150 nan 0.000 0.506 24 Q N -1.188 118.644 119.800 0.053 0.000 2.253 24 Q HA -0.213 4.127 4.340 -0.000 0.000 0.186 24 Q C 0.983 177.038 176.000 0.093 0.000 0.624 24 Q CA 1.876 57.716 55.803 0.062 0.000 1.417 24 Q CB -1.501 27.266 28.738 0.048 0.000 1.543 24 Q HN 0.803 nan 8.270 nan 0.000 0.809 25 I N -1.134 119.492 120.570 0.092 0.000 3.035 25 I HA 0.010 4.180 4.170 -0.000 0.000 0.271 25 I C 2.287 178.456 176.117 0.086 0.000 1.190 25 I CA 1.357 62.712 61.300 0.093 0.000 1.472 25 I CB -0.941 37.123 38.000 0.107 0.000 1.116 25 I HN 0.242 nan 8.210 nan 0.000 0.443 26 G N 0.572 109.431 108.800 0.098 0.000 2.499 26 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.221 26 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.221 26 G C 1.576 176.556 174.900 0.133 0.000 1.109 26 G CA 0.514 45.671 45.100 0.096 0.000 0.749 26 G HN 0.287 nan 8.290 nan 0.000 0.568 27 F N 0.454 120.400 119.950 -0.006 0.000 2.374 27 F HA 0.300 4.827 4.527 -0.000 0.000 0.291 27 F C 2.432 178.212 175.800 -0.034 0.000 1.084 27 F CA 0.880 58.871 58.000 -0.015 0.000 1.413 27 F CB -0.040 38.951 39.000 -0.015 0.000 1.099 27 F HN 0.047 nan 8.300 nan 0.000 0.534 28 K N 0.594 120.991 120.400 -0.005 0.000 2.001 28 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 28 K C 2.143 178.617 176.600 -0.210 0.000 1.050 28 K CA 2.082 58.278 56.287 -0.152 0.000 0.934 28 K CB -0.576 31.849 32.500 -0.125 0.000 0.718 28 K HN 0.284 nan 8.250 nan 0.000 0.443 29 L N 1.003 122.179 121.223 -0.078 0.000 2.021 29 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 29 L C 2.562 179.489 176.870 0.095 0.000 1.074 29 L CA 1.470 56.396 54.840 0.143 0.000 0.760 29 L CB -0.604 41.491 42.059 0.060 0.000 0.889 29 L HN 0.337 nan 8.230 nan 0.000 0.433 30 L N -0.969 120.186 121.223 -0.113 0.000 1.989 30 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 30 L C 2.723 179.430 176.870 -0.272 0.000 1.071 30 L CA 1.655 56.371 54.840 -0.207 0.000 0.749 30 L CB -0.469 41.362 42.059 -0.380 0.000 0.890 30 L HN 0.274 nan 8.230 nan 0.000 0.431 31 S N -0.031 115.408 115.700 -0.435 0.000 2.335 31 S HA -0.118 4.352 4.470 -0.000 0.000 0.216 31 S C 1.952 176.377 174.600 -0.293 0.000 1.032 31 S CA 0.969 58.947 58.200 -0.369 0.000 1.000 31 S CB -0.507 62.462 63.200 -0.384 0.000 0.928 31 S HN 0.250 nan 8.310 nan 0.000 0.434 32 L N 0.003 120.996 121.223 -0.384 0.000 2.034 32 L HA -0.178 4.162 4.340 -0.000 0.000 0.217 32 L C 1.715 178.132 176.870 -0.755 0.000 1.077 32 L CA 1.769 56.228 54.840 -0.636 0.000 0.769 32 L CB -0.670 40.796 42.059 -0.989 0.000 0.890 32 L HN 0.328 nan 8.230 nan 0.000 0.435 33 F N -1.035 118.844 119.950 -0.117 0.000 2.664 33 F HA 0.176 4.703 4.527 0.000 0.000 0.303 33 F C 0.715 176.475 175.800 -0.066 0.000 1.092 33 F CA -0.598 57.361 58.000 -0.069 0.000 1.305 33 F CB -0.217 38.750 39.000 -0.056 0.000 1.054 33 F HN -0.156 nan 8.300 nan 0.000 0.565 34 K N 1.052 121.448 120.400 -0.008 0.000 3.689 34 K HA -0.196 4.124 4.320 -0.000 0.000 0.276 34 K C 0.564 177.168 176.600 0.006 0.000 0.932 34 K CA 0.073 56.344 56.287 -0.027 0.000 0.758 34 K CB -1.556 30.927 32.500 -0.029 0.000 1.500 34 K HN 0.436 nan 8.250 nan 0.000 0.448 35 L N -0.302 120.924 121.223 0.006 0.000 2.492 35 L HA -0.074 4.266 4.340 -0.000 0.000 0.223 35 L C 2.272 179.133 176.870 -0.016 0.000 1.132 35 L CA 1.508 56.350 54.840 0.003 0.000 0.850 35 L CB -0.403 41.657 42.059 0.002 0.000 0.966 35 L HN 0.634 nan 8.230 nan 0.000 0.454 36 T N -4.195 110.341 114.554 -0.030 0.000 3.044 36 T HA -0.025 4.325 4.350 -0.000 0.000 0.255 36 T C 0.988 175.679 174.700 -0.015 0.000 1.073 36 T CA -0.066 62.020 62.100 -0.024 0.000 1.125 36 T CB -0.191 68.659 68.868 -0.030 0.000 0.908 36 T HN 0.256 nan 8.240 nan 0.000 0.480 37 E N 2.253 122.444 120.200 -0.016 0.000 2.778 37 E HA 0.217 4.567 4.350 -0.000 0.000 0.318 37 E C -0.186 176.413 176.600 -0.002 0.000 1.309 37 E CA -0.111 56.284 56.400 -0.009 0.000 1.419 37 E CB -0.365 29.329 29.700 -0.010 0.000 1.150 37 E HN 0.331 nan 8.360 nan 0.000 0.492 38 T N -0.116 114.437 114.554 -0.002 0.000 2.889 38 T HA 0.045 4.395 4.350 -0.000 0.000 0.315 38 T C 0.071 174.771 174.700 -0.000 0.000 1.291 38 T CA -0.811 61.290 62.100 0.000 0.000 1.028 38 T CB 1.371 70.239 68.868 -0.000 0.000 1.235 38 T HN 0.263 nan 8.240 nan 0.000 0.491 39 D N 1.409 121.810 120.400 0.002 0.000 2.305 39 D HA -0.017 4.623 4.640 -0.000 0.000 0.206 39 D C 0.415 176.715 176.300 -0.001 0.000 0.974 39 D CA 0.046 54.047 54.000 0.002 0.000 0.871 39 D CB 0.202 41.004 40.800 0.004 0.000 0.947 39 D HN 0.377 nan 8.370 nan 0.000 0.516 40 Q N 1.353 121.151 119.800 -0.003 0.000 2.414 40 Q HA -0.020 4.320 4.340 -0.000 0.000 0.288 40 Q C 0.327 176.319 176.000 -0.014 0.000 1.086 40 Q CA 0.234 56.032 55.803 -0.009 0.000 0.943 40 Q CB 0.866 29.595 28.738 -0.014 0.000 1.282 40 Q HN 0.283 nan 8.270 nan 0.000 0.438 41 R N 2.777 123.266 120.500 -0.019 0.000 2.291 41 R HA 0.242 4.582 4.340 -0.000 0.000 0.333 41 R C -0.322 175.960 176.300 -0.030 0.000 1.082 41 R CA 0.014 56.102 56.100 -0.020 0.000 0.948 41 R CB -0.216 30.072 30.300 -0.020 0.000 1.009 41 R HN 0.450 nan 8.270 nan 0.000 0.460 42 I N 2.594 123.150 120.570 -0.023 0.000 2.793 42 I HA 0.392 4.562 4.170 -0.000 0.000 0.313 42 I C -0.075 176.031 176.117 -0.019 0.000 0.998 42 I CA -1.012 60.272 61.300 -0.027 0.000 1.140 42 I CB 2.295 40.284 38.000 -0.019 0.000 1.327 42 I HN 0.546 nan 8.210 nan 0.000 0.491 43 T N 4.519 119.061 114.554 -0.020 0.000 2.971 43 T HA 0.617 4.967 4.350 -0.000 0.000 0.304 43 T C -0.585 174.112 174.700 -0.005 0.000 1.038 43 T CA -0.387 61.706 62.100 -0.011 0.000 1.007 43 T CB 1.596 70.452 68.868 -0.020 0.000 1.055 43 T HN 0.289 nan 8.240 nan 0.000 0.451 44 I N 1.285 121.861 120.570 0.010 0.000 2.689 44 I HA 0.789 4.959 4.170 -0.000 0.000 0.299 44 I C 0.264 176.394 176.117 0.022 0.000 1.059 44 I CA -1.127 60.186 61.300 0.022 0.000 1.055 44 I CB 2.495 40.525 38.000 0.050 0.000 1.243 44 I HN 0.778 nan 8.210 nan 0.000 0.425 45 G N 5.493 114.308 108.800 0.024 0.000 2.723 45 G HA2 0.711 4.671 3.960 -0.000 0.000 0.295 45 G HA3 0.711 4.671 3.960 -0.000 0.000 0.295 45 G C -1.282 173.635 174.900 0.029 0.000 1.464 45 G CA -0.383 44.729 45.100 0.021 0.000 1.012 45 G HN 0.388 nan 8.290 nan 0.000 0.522 46 L N 2.126 123.363 121.223 0.024 0.000 2.346 46 L HA 0.469 4.809 4.340 -0.000 0.000 0.276 46 L C 0.358 177.238 176.870 0.017 0.000 1.006 46 L CA -1.072 53.783 54.840 0.025 0.000 0.817 46 L CB 1.848 43.918 42.059 0.018 0.000 1.272 46 L HN 0.575 nan 8.230 nan 0.000 0.421 47 N N 1.136 119.849 118.700 0.023 0.000 2.800 47 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 47 N C -0.393 175.130 175.510 0.022 0.000 1.078 47 N CA 0.696 53.758 53.050 0.019 0.000 0.804 47 N CB -1.235 37.256 38.487 0.008 0.000 1.135 47 N HN 0.487 nan 8.380 nan 0.000 0.565 48 L N 1.749 122.988 121.223 0.028 0.000 2.499 48 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 48 L C -1.428 175.464 176.870 0.036 0.000 1.195 48 L CA -0.808 54.050 54.840 0.030 0.000 0.882 48 L CB -0.019 42.061 42.059 0.034 0.000 1.133 48 L HN -0.086 nan 8.230 nan 0.000 0.483 49 P HA 0.175 nan 4.420 nan 0.000 0.281 49 P C -0.731 176.596 177.300 0.045 0.000 1.249 49 P CA -0.497 62.622 63.100 0.033 0.000 0.810 49 P CB 1.732 33.446 31.700 0.024 0.000 1.008 50 S N 0.569 116.295 115.700 0.043 0.000 2.465 50 S HA 0.306 4.776 4.470 -0.000 0.000 0.186 50 S C 1.263 175.876 174.600 0.020 0.000 0.839 50 S CA -0.092 58.139 58.200 0.052 0.000 1.037 50 S CB -0.210 63.053 63.200 0.105 0.000 1.407 50 S HN 0.668 nan 8.310 nan 0.000 0.396 51 G N 2.721 111.529 108.800 0.013 0.000 2.785 51 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.225 51 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.225 51 G C 1.119 176.007 174.900 -0.020 0.000 1.093 51 G CA 1.705 46.804 45.100 -0.001 0.000 0.740 51 G HN 0.847 nan 8.290 nan 0.000 0.629 52 E N -0.208 119.971 120.200 -0.036 0.000 2.455 52 E HA -0.118 4.232 4.350 -0.000 0.000 0.202 52 E C 1.973 178.515 176.600 -0.096 0.000 1.045 52 E CA 1.348 57.703 56.400 -0.075 0.000 0.872 52 E CB -0.355 29.276 29.700 -0.115 0.000 0.792 52 E HN 0.823 nan 8.360 nan 0.000 0.542 53 M N -4.434 115.123 119.600 -0.072 0.000 2.309 53 M HA 0.401 4.881 4.480 -0.000 0.000 0.438 53 M C 0.949 177.235 176.300 -0.024 0.000 1.004 53 M CA 0.158 55.423 55.300 -0.058 0.000 1.024 53 M CB 1.400 33.949 32.600 -0.086 0.000 2.095 53 M HN 0.060 nan 8.290 nan 0.000 0.701 54 G N 2.455 111.247 108.800 -0.013 0.000 4.794 54 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.275 54 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.275 54 G C -0.378 174.528 174.900 0.010 0.000 1.648 54 G CA -0.053 45.046 45.100 -0.000 0.000 1.154 54 G HN 0.488 nan 8.290 nan 0.000 0.680 55 R N 1.234 121.742 120.500 0.014 0.000 2.670 55 R HA 0.658 4.998 4.340 -0.000 0.000 0.289 55 R C -0.085 176.234 176.300 0.032 0.000 0.965 55 R CA -0.395 55.718 56.100 0.022 0.000 0.899 55 R CB 2.159 32.470 30.300 0.018 0.000 1.173 55 R HN 0.822 nan 8.270 nan 0.000 0.456 56 K N 0.447 120.874 120.400 0.045 0.000 2.469 56 K HA 0.482 4.802 4.320 -0.000 0.000 0.268 56 K C -1.353 175.281 176.600 0.057 0.000 1.027 56 K CA -1.011 55.313 56.287 0.061 0.000 0.893 56 K CB 1.816 34.377 32.500 0.102 0.000 1.460 56 K HN 0.216 nan 8.250 nan 0.000 0.449 57 D N 0.253 120.690 120.400 0.062 0.000 2.350 57 D HA 0.590 5.230 4.640 -0.000 0.000 0.238 57 D C -1.320 175.007 176.300 0.044 0.000 0.989 57 D CA -0.443 53.589 54.000 0.053 0.000 0.921 57 D CB 1.883 42.720 40.800 0.061 0.000 1.297 57 D HN 0.391 nan 8.370 nan 0.000 0.490 58 L N 1.180 122.421 121.223 0.029 0.000 2.614 58 L HA 0.485 4.825 4.340 -0.000 0.000 0.264 58 L C -1.930 174.940 176.870 -0.001 0.000 0.940 58 L CA -0.267 54.576 54.840 0.005 0.000 0.903 58 L CB 1.351 43.410 42.059 -0.001 0.000 1.306 58 L HN 0.371 nan 8.230 nan 0.000 0.410 59 I N 4.409 124.969 120.570 -0.017 0.000 2.436 59 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 59 I C -0.420 175.669 176.117 -0.048 0.000 1.010 59 I CA -0.618 60.669 61.300 -0.023 0.000 1.098 59 I CB 1.868 39.855 38.000 -0.021 0.000 1.266 59 I HN 0.495 nan 8.210 nan 0.000 0.434 60 K N 6.842 127.212 120.400 -0.050 0.000 2.244 60 K HA 0.691 5.011 4.320 -0.000 0.000 0.260 60 K C -1.075 175.478 176.600 -0.078 0.000 0.951 60 K CA -0.529 55.714 56.287 -0.074 0.000 0.826 60 K CB 2.372 34.829 32.500 -0.071 0.000 1.108 60 K HN 0.478 nan 8.250 nan 0.000 0.433 61 I N 2.291 122.796 120.570 -0.108 0.000 2.410 61 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 61 I C -0.119 175.914 176.117 -0.139 0.000 1.009 61 I CA -0.656 60.582 61.300 -0.104 0.000 1.111 61 I CB 1.815 39.754 38.000 -0.101 0.000 1.262 61 I HN 0.574 nan 8.210 nan 0.000 0.443 62 E N 6.392 126.527 120.200 -0.107 0.000 2.354 62 E HA 0.122 4.472 4.350 -0.000 0.000 0.269 62 E C -0.159 176.382 176.600 -0.099 0.000 1.036 62 E CA -0.224 56.108 56.400 -0.114 0.000 0.876 62 E CB 0.513 30.166 29.700 -0.079 0.000 1.009 62 E HN 0.514 nan 8.360 nan 0.000 0.416 63 N N 2.406 121.041 118.700 -0.108 0.000 2.705 63 N HA -0.167 4.573 4.740 -0.000 0.000 0.255 63 N C -1.329 174.191 175.510 0.016 0.000 1.008 63 N CA 1.271 54.313 53.050 -0.012 0.000 0.742 63 N CB -1.012 37.495 38.487 0.033 0.000 0.906 63 N HN 0.378 nan 8.380 nan 0.000 0.541 64 T N 0.384 114.860 114.554 -0.130 0.000 3.105 64 T HA 0.578 4.928 4.350 -0.000 0.000 0.321 64 T C -0.799 173.760 174.700 -0.234 0.000 1.135 64 T CA -0.499 61.584 62.100 -0.029 0.000 1.053 64 T CB 1.139 69.976 68.868 -0.051 0.000 1.133 64 T HN 0.073 nan 8.240 nan 0.000 0.463 65 F N 1.564 121.502 119.950 -0.020 0.000 2.561 65 F HA 0.707 5.234 4.527 -0.000 0.000 0.321 65 F C -0.231 175.556 175.800 -0.022 0.000 1.065 65 F CA -1.306 56.681 58.000 -0.022 0.000 0.934 65 F CB 1.344 40.333 39.000 -0.019 0.000 1.215 65 F HN 0.235 nan 8.300 nan 0.000 0.471 66 L N 1.694 122.992 121.223 0.124 0.000 2.325 66 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 66 L C 0.270 177.183 176.870 0.072 0.000 1.023 66 L CA -0.834 54.043 54.840 0.061 0.000 0.811 66 L CB 1.878 43.935 42.059 -0.004 0.000 1.249 66 L HN 0.769 nan 8.230 nan 0.000 0.431 67 S N 0.408 116.137 115.700 0.049 0.000 2.634 67 S HA 0.107 4.577 4.470 -0.000 0.000 0.261 67 S C 1.007 175.621 174.600 0.023 0.000 1.271 67 S CA -0.495 57.727 58.200 0.037 0.000 0.985 67 S CB 0.934 64.152 63.200 0.030 0.000 0.968 67 S HN 0.767 nan 8.310 nan 0.000 0.568 68 E N 0.857 121.068 120.200 0.019 0.000 2.085 68 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 68 E C 0.766 177.372 176.600 0.009 0.000 0.994 68 E CA 1.559 57.967 56.400 0.012 0.000 0.801 68 E CB -0.638 29.069 29.700 0.011 0.000 0.743 68 E HN 0.701 nan 8.360 nan 0.000 0.453 69 D N 1.673 122.082 120.400 0.015 0.000 2.078 69 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 69 D C 2.184 178.493 176.300 0.014 0.000 0.990 69 D CA 1.375 55.387 54.000 0.020 0.000 0.827 69 D CB -0.539 40.278 40.800 0.028 0.000 0.975 69 D HN 0.301 nan 8.370 nan 0.000 0.451 70 Q N 0.377 120.184 119.800 0.012 0.000 2.173 70 Q HA -0.137 4.203 4.340 -0.000 0.000 0.208 70 Q C 2.413 178.374 176.000 -0.065 0.000 0.989 70 Q CA 1.123 56.920 55.803 -0.009 0.000 0.872 70 Q CB -0.120 28.617 28.738 -0.002 0.000 0.909 70 Q HN 0.160 nan 8.270 nan 0.000 0.420 71 V N 1.250 121.135 119.914 -0.049 0.000 2.358 71 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 71 V C 1.461 177.514 176.094 -0.068 0.000 1.047 71 V CA 1.851 64.110 62.300 -0.069 0.000 1.035 71 V CB -0.512 31.290 31.823 -0.036 0.000 0.658 71 V HN 0.315 nan 8.190 nan 0.000 0.452 72 D N -0.194 120.186 120.400 -0.033 0.000 2.182 72 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 72 D C 2.266 178.560 176.300 -0.011 0.000 0.986 72 D CA 0.840 54.830 54.000 -0.017 0.000 0.847 72 D CB -0.267 40.535 40.800 0.004 0.000 0.942 72 D HN 0.395 nan 8.370 nan 0.000 0.467 73 Q N -0.082 119.709 119.800 -0.015 0.000 2.439 73 Q HA -0.044 4.296 4.340 -0.000 0.000 0.211 73 Q C 2.077 178.094 176.000 0.029 0.000 0.978 73 Q CA 0.419 56.253 55.803 0.052 0.000 0.897 73 Q CB -0.085 28.734 28.738 0.135 0.000 0.956 73 Q HN 0.456 nan 8.270 nan 0.000 0.483 74 L N -0.959 120.209 121.223 -0.092 0.000 2.567 74 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 74 L C 2.232 179.130 176.870 0.046 0.000 1.119 74 L CA 0.308 55.131 54.840 -0.029 0.000 0.871 74 L CB -0.613 41.367 42.059 -0.132 0.000 1.036 74 L HN -0.011 nan 8.230 nan 0.000 0.459 75 A N 1.334 124.154 122.820 -0.000 0.000 1.927 75 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 75 A C 2.245 179.782 177.584 -0.079 0.000 1.185 75 A CA 1.739 53.758 52.037 -0.031 0.000 0.639 75 A CB -0.675 18.303 19.000 -0.036 0.000 0.820 75 A HN 0.425 nan 8.150 nan 0.000 0.451 76 L N -2.563 118.573 121.223 -0.144 0.000 2.217 76 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 76 L C 2.361 178.964 176.870 -0.444 0.000 1.107 76 L CA 1.108 55.728 54.840 -0.367 0.000 0.783 76 L CB -0.456 41.271 42.059 -0.552 0.000 0.919 76 L HN 0.541 nan 8.230 nan 0.000 0.442 77 Y N -0.353 119.961 120.300 0.023 0.000 2.351 77 Y HA 0.278 4.828 4.550 -0.000 0.000 0.291 77 Y C 1.558 177.470 175.900 0.020 0.000 1.153 77 Y CA 0.209 58.333 58.100 0.039 0.000 1.193 77 Y CB -0.072 38.444 38.460 0.093 0.000 1.187 77 Y HN -0.082 nan 8.280 nan 0.000 0.524 78 A N 1.752 124.683 122.820 0.186 0.000 3.047 78 A HA 0.342 4.662 4.320 -0.000 0.000 0.337 78 A C -1.891 175.721 177.584 0.045 0.000 1.143 78 A CA -1.333 50.761 52.037 0.095 0.000 0.905 78 A CB -0.279 18.771 19.000 0.085 0.000 1.088 78 A HN 0.112 nan 8.150 nan 0.000 0.488 79 P HA -0.235 nan 4.420 nan 0.000 0.218 79 P C 0.621 177.922 177.300 0.001 0.000 1.146 79 P CA 1.561 64.656 63.100 -0.008 0.000 0.813 79 P CB 0.269 31.952 31.700 -0.029 0.000 0.778 80 Q N -1.156 118.653 119.800 0.015 0.000 2.198 80 Q HA 0.481 4.821 4.340 -0.000 0.000 0.209 80 Q C 0.575 176.608 176.000 0.055 0.000 0.848 80 Q CA -0.608 55.209 55.803 0.024 0.000 0.974 80 Q CB -0.686 28.057 28.738 0.009 0.000 1.115 80 Q HN 0.078 nan 8.270 nan 0.000 0.494 81 A N 1.000 123.849 122.820 0.048 0.000 2.462 81 A HA 0.622 4.942 4.320 -0.000 0.000 0.243 81 A C 0.021 177.628 177.584 0.039 0.000 1.076 81 A CA 0.139 52.211 52.037 0.057 0.000 0.773 81 A CB 0.126 19.139 19.000 0.021 0.000 1.010 81 A HN 0.581 nan 8.150 nan 0.000 0.493 82 A N 2.339 125.179 122.820 0.033 0.000 2.267 82 A HA 0.554 4.874 4.320 -0.000 0.000 0.315 82 A C -0.397 177.163 177.584 -0.041 0.000 1.297 82 A CA -0.473 51.565 52.037 0.002 0.000 0.865 82 A CB 0.458 19.464 19.000 0.010 0.000 1.165 82 A HN 1.062 nan 8.150 nan 0.000 0.513 83 V N 4.433 124.326 119.914 -0.036 0.000 2.322 83 V HA 0.125 4.245 4.120 -0.000 0.000 0.258 83 V C -0.160 175.907 176.094 -0.045 0.000 1.074 83 V CA -0.771 61.499 62.300 -0.050 0.000 0.909 83 V CB -0.112 31.683 31.823 -0.046 0.000 1.090 83 V HN 0.770 nan 8.190 nan 0.000 0.486 84 N N 5.096 123.759 118.700 -0.062 0.000 2.415 84 N HA 0.213 4.953 4.740 -0.000 0.000 0.246 84 N C 0.155 175.628 175.510 -0.061 0.000 1.078 84 N CA -0.243 52.775 53.050 -0.053 0.000 0.942 84 N CB 1.340 39.787 38.487 -0.066 0.000 1.140 84 N HN 0.625 nan 8.380 nan 0.000 0.501 85 R N 2.968 123.453 120.500 -0.025 0.000 2.594 85 R HA 0.404 4.744 4.340 -0.000 0.000 0.272 85 R C -0.523 175.771 176.300 -0.010 0.000 1.074 85 R CA 0.078 56.170 56.100 -0.013 0.000 1.105 85 R CB 0.580 30.951 30.300 0.119 0.000 1.008 85 R HN 0.485 nan 8.270 nan 0.000 0.472 86 I N 2.046 122.586 120.570 -0.051 0.000 2.722 86 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 86 I C -1.506 174.643 176.117 0.053 0.000 1.161 86 I CA -0.872 60.415 61.300 -0.023 0.000 1.032 86 I CB 2.468 40.407 38.000 -0.102 0.000 1.244 86 I HN 0.711 nan 8.210 nan 0.000 0.421 87 D N 5.245 125.694 120.400 0.082 0.000 2.937 87 D HA 0.315 4.955 4.640 -0.000 0.000 0.215 87 D C -0.901 175.450 176.300 0.085 0.000 1.274 87 D CA -0.157 53.912 54.000 0.115 0.000 0.869 87 D CB 1.011 41.913 40.800 0.170 0.000 1.675 87 D HN 0.497 nan 8.370 nan 0.000 0.538 88 N N 3.456 122.210 118.700 0.089 0.000 2.780 88 N HA -0.236 4.504 4.740 -0.000 0.000 0.247 88 N C -0.370 175.288 175.510 0.247 0.000 1.076 88 N CA 1.029 54.175 53.050 0.160 0.000 0.688 88 N CB -1.695 36.867 38.487 0.126 0.000 0.957 88 N HN 0.694 nan 8.380 nan 0.000 0.551 89 Y N -3.208 117.105 120.300 0.022 0.000 4.916 89 Y HA -0.325 4.225 4.550 -0.000 0.000 0.247 89 Y C 0.572 176.482 175.900 0.017 0.000 0.962 89 Y CA 1.771 59.880 58.100 0.014 0.000 1.933 89 Y CB -0.735 37.732 38.460 0.011 0.000 1.451 89 Y HN 0.322 nan 8.280 nan 0.000 0.539 90 E N -1.059 119.206 120.200 0.108 0.000 2.356 90 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 90 E C -0.676 175.950 176.600 0.044 0.000 0.904 90 E CA -0.853 55.592 56.400 0.075 0.000 0.757 90 E CB 2.260 32.009 29.700 0.082 0.000 1.232 90 E HN -0.171 nan 8.360 nan 0.000 0.442 91 V N 2.562 122.494 119.914 0.029 0.000 2.441 91 V HA -0.050 4.070 4.120 -0.000 0.000 0.279 91 V C 1.299 177.412 176.094 0.032 0.000 0.990 91 V CA 0.407 62.718 62.300 0.018 0.000 1.116 91 V CB 0.305 32.130 31.823 0.005 0.000 0.977 91 V HN 0.477 nan 8.190 nan 0.000 0.470 92 V N 5.227 125.169 119.914 0.047 0.000 3.499 92 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 92 V C 0.907 177.031 176.094 0.051 0.000 1.319 92 V CA 1.085 63.419 62.300 0.056 0.000 1.194 92 V CB -0.415 31.457 31.823 0.081 0.000 1.072 92 V HN 1.151 nan 8.190 nan 0.000 0.426 93 G N 0.477 109.300 108.800 0.039 0.000 2.249 93 G HA2 0.118 4.078 3.960 -0.000 0.000 0.252 93 G HA3 0.118 4.078 3.960 -0.000 0.000 0.252 93 G C -1.140 173.774 174.900 0.023 0.000 1.697 93 G CA -0.715 44.404 45.100 0.032 0.000 0.916 93 G HN 0.290 nan 8.290 nan 0.000 0.725 94 K N 0.075 120.482 120.400 0.012 0.000 2.139 94 K HA 0.877 5.197 4.320 -0.000 0.000 0.243 94 K C -0.195 176.409 176.600 0.006 0.000 0.983 94 K CA -0.599 55.689 56.287 0.002 0.000 0.890 94 K CB 1.271 33.770 32.500 -0.002 0.000 1.090 94 K HN 0.666 nan 8.250 nan 0.000 0.445 95 S N 0.753 116.453 115.700 0.000 0.000 2.535 95 S HA 0.354 4.824 4.470 -0.000 0.000 0.272 95 S C -1.450 173.149 174.600 -0.003 0.000 1.149 95 S CA -0.906 57.294 58.200 0.001 0.000 0.888 95 S CB 1.757 64.959 63.200 0.004 0.000 1.110 95 S HN 0.668 nan 8.310 nan 0.000 0.463 96 R N 0.968 121.467 120.500 -0.001 0.000 2.787 96 R HA 0.651 4.991 4.340 -0.000 0.000 0.271 96 R C -3.021 173.275 176.300 -0.007 0.000 0.993 96 R CA -2.157 53.942 56.100 -0.001 0.000 0.993 96 R CB 0.814 31.117 30.300 0.005 0.000 1.155 96 R HN 0.303 nan 8.270 nan 0.000 0.486 97 P HA 0.160 nan 4.420 nan 0.000 0.275 97 P C -1.345 175.947 177.300 -0.014 0.000 1.276 97 P CA -0.031 63.059 63.100 -0.016 0.000 0.782 97 P CB 1.304 32.993 31.700 -0.017 0.000 0.851 98 S N 3.104 118.797 115.700 -0.012 0.000 2.525 98 S HA 0.282 4.752 4.470 -0.000 0.000 0.278 98 S C 0.046 174.640 174.600 -0.010 0.000 1.234 98 S CA -0.619 57.576 58.200 -0.009 0.000 1.058 98 S CB 0.442 63.640 63.200 -0.003 0.000 0.983 98 S HN 0.345 nan 8.310 nan 0.000 0.495 99 L N 6.486 127.700 121.223 -0.014 0.000 2.477 99 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 99 L C -1.778 175.092 176.870 0.001 0.000 1.157 99 L CA -1.007 53.823 54.840 -0.016 0.000 0.889 99 L CB 0.039 42.083 42.059 -0.025 0.000 1.158 99 L HN 0.396 nan 8.230 nan 0.000 0.473 100 P HA 0.145 nan 4.420 nan 0.000 0.276 100 P C -0.538 176.781 177.300 0.033 0.000 1.261 100 P CA -0.377 62.739 63.100 0.027 0.000 0.800 100 P CB 0.728 32.453 31.700 0.043 0.000 1.066 101 E N -0.349 119.874 120.200 0.037 0.000 2.385 101 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 101 E C 0.885 177.521 176.600 0.059 0.000 1.013 101 E CA 0.332 56.756 56.400 0.041 0.000 0.866 101 E CB 0.227 29.946 29.700 0.031 0.000 0.832 101 E HN 0.290 nan 8.360 nan 0.000 0.500 102 R N 0.257 120.799 120.500 0.070 0.000 2.604 102 R HA 0.542 4.882 4.340 -0.000 0.000 0.270 102 R C -1.730 174.641 176.300 0.118 0.000 1.052 102 R CA -0.650 55.508 56.100 0.097 0.000 0.902 102 R CB 1.372 31.718 30.300 0.075 0.000 1.233 102 R HN 0.071 nan 8.270 nan 0.000 0.455 103 I N 3.443 124.114 120.570 0.169 0.000 2.468 103 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 103 I C -0.675 175.581 176.117 0.231 0.000 1.039 103 I CA -0.738 60.675 61.300 0.189 0.000 1.074 103 I CB 1.891 39.998 38.000 0.179 0.000 1.228 103 I HN 0.472 nan 8.210 nan 0.000 0.436 104 D N 3.717 124.227 120.400 0.184 0.000 2.549 104 D HA 0.271 4.911 4.640 -0.000 0.000 0.270 104 D C 0.709 177.100 176.300 0.152 0.000 1.181 104 D CA -0.500 53.600 54.000 0.167 0.000 1.070 104 D CB 0.642 41.513 40.800 0.118 0.000 1.154 104 D HN 0.485 nan 8.370 nan 0.000 0.602 105 N N -1.409 117.361 118.700 0.117 0.000 2.634 105 N HA -0.268 4.472 4.740 -0.000 0.000 0.239 105 N C 1.092 176.620 175.510 0.029 0.000 1.164 105 N CA 1.600 54.691 53.050 0.069 0.000 0.915 105 N CB -0.452 38.062 38.487 0.044 0.000 1.189 105 N HN 0.297 nan 8.380 nan 0.000 0.594 106 V N -4.518 115.423 119.914 0.044 0.000 3.612 106 V HA 0.348 4.468 4.120 -0.000 0.000 0.268 106 V C 0.729 176.828 176.094 0.008 0.000 1.365 106 V CA -0.005 62.270 62.300 -0.042 0.000 1.044 106 V CB 0.125 31.836 31.823 -0.186 0.000 0.820 106 V HN 0.093 nan 8.190 nan 0.000 0.444 107 L N 0.748 122.019 121.223 0.079 0.000 2.431 107 L HA 0.678 5.018 4.340 -0.000 0.000 0.260 107 L C -0.387 176.563 176.870 0.133 0.000 1.098 107 L CA -0.803 54.050 54.840 0.021 0.000 0.800 107 L CB 1.776 43.710 42.059 -0.209 0.000 1.210 107 L HN -0.031 nan 8.230 nan 0.000 0.465 108 V N -0.090 119.865 119.914 0.068 0.000 2.680 108 V HA 0.215 4.335 4.120 -0.000 0.000 0.309 108 V C -0.426 175.807 176.094 0.232 0.000 1.052 108 V CA -0.804 61.598 62.300 0.170 0.000 0.908 108 V CB 2.113 33.987 31.823 0.084 0.000 1.001 108 V HN 0.884 nan 8.190 nan 0.000 0.431 109 C N 7.458 126.977 119.300 0.366 0.000 2.576 109 C HA 0.341 4.801 4.460 -0.000 0.000 0.401 109 C C -0.415 174.661 174.990 0.143 0.000 1.314 109 C CA -1.159 58.041 59.018 0.303 0.000 1.855 109 C CB 0.424 28.223 27.740 0.098 0.000 2.537 109 C HN 0.809 nan 8.230 nan 0.000 0.578 110 P HA -0.083 nan 4.420 nan 0.000 0.226 110 P C 0.095 177.360 177.300 -0.059 0.000 1.153 110 P CA 0.841 63.772 63.100 -0.281 0.000 0.777 110 P CB -0.233 31.030 31.700 -0.728 0.000 0.794 111 N N 0.713 119.446 118.700 0.056 0.000 2.416 111 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 111 N C 0.909 176.587 175.510 0.280 0.000 1.195 111 N CA 0.304 53.490 53.050 0.227 0.000 0.943 111 N CB 0.256 38.911 38.487 0.281 0.000 1.115 111 N HN -0.116 nan 8.380 nan 0.000 0.481 112 S N 3.154 118.985 115.700 0.220 0.000 2.399 112 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 112 S C 1.418 176.159 174.600 0.235 0.000 1.022 112 S CA 1.058 59.386 58.200 0.213 0.000 0.983 112 S CB -0.231 63.026 63.200 0.095 0.000 0.803 112 S HN 0.730 nan 8.310 nan 0.000 0.480 113 N N 0.269 119.059 118.700 0.149 0.000 2.412 113 N HA 0.077 4.817 4.740 -0.000 0.000 0.184 113 N C 0.201 175.738 175.510 0.045 0.000 1.101 113 N CA -0.081 53.026 53.050 0.095 0.000 0.881 113 N CB -0.035 38.494 38.487 0.071 0.000 0.969 113 N HN 0.406 nan 8.380 nan 0.000 0.459 114 C N 0.546 119.838 119.300 -0.013 0.000 2.633 114 C HA 0.081 4.541 4.460 -0.000 0.000 0.415 114 C C 2.196 177.042 174.990 -0.239 0.000 1.393 114 C CA -0.675 58.252 59.018 -0.152 0.000 1.700 114 C CB -1.315 26.265 27.740 -0.268 0.000 2.541 114 C HN 0.508 nan 8.230 nan 0.000 0.603 115 I N 5.180 125.662 120.570 -0.147 0.000 2.423 115 I HA -0.125 4.045 4.170 -0.000 0.000 0.254 115 I C 2.510 178.481 176.117 -0.244 0.000 1.151 115 I CA 2.330 63.550 61.300 -0.133 0.000 1.421 115 I CB -0.097 37.862 38.000 -0.068 0.000 1.079 115 I HN 0.915 nan 8.210 nan 0.000 0.431 116 S N -1.029 114.411 115.700 -0.432 0.000 2.462 116 S HA -0.290 4.180 4.470 -0.000 0.000 0.243 116 S C 1.878 176.336 174.600 -0.237 0.000 1.003 116 S CA 1.549 59.452 58.200 -0.494 0.000 0.970 116 S CB -1.232 61.627 63.200 -0.567 0.000 0.762 116 S HN 0.700 nan 8.310 nan 0.000 0.510 117 H N 1.233 120.235 119.070 -0.114 0.000 2.326 117 H HA 0.208 4.764 4.556 -0.000 0.000 0.301 117 H C 2.276 177.567 175.328 -0.061 0.000 1.081 117 H CA 1.041 57.048 56.048 -0.069 0.000 1.334 117 H CB -0.115 29.621 29.762 -0.042 0.000 1.385 117 H HN 0.612 nan 8.280 nan 0.000 0.504 118 A N 0.397 123.254 122.820 0.062 0.000 2.348 118 A HA 0.079 4.399 4.320 -0.000 0.000 0.224 118 A C 0.288 177.865 177.584 -0.012 0.000 1.227 118 A CA -0.062 51.987 52.037 0.020 0.000 0.885 118 A CB 0.410 19.421 19.000 0.019 0.000 0.933 118 A HN 0.185 nan 8.150 nan 0.000 0.506 119 E N -0.206 119.968 120.200 -0.042 0.000 2.232 119 E HA 0.350 4.700 4.350 -0.000 0.000 0.264 119 E C -2.457 174.112 176.600 -0.052 0.000 0.973 119 E CA -2.057 54.311 56.400 -0.052 0.000 0.849 119 E CB 0.470 30.123 29.700 -0.078 0.000 1.198 119 E HN -0.093 nan 8.360 nan 0.000 0.407 120 P HA 0.046 nan 4.420 nan 0.000 0.246 120 P C -0.620 176.667 177.300 -0.022 0.000 1.686 120 P CA 0.168 63.255 63.100 -0.021 0.000 0.867 120 P CB -0.170 31.525 31.700 -0.008 0.000 1.733 121 V N -3.847 116.033 119.914 -0.057 0.000 2.555 121 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 121 V C 0.138 176.198 176.094 -0.056 0.000 1.038 121 V CA -0.846 61.423 62.300 -0.053 0.000 0.887 121 V CB 2.037 33.773 31.823 -0.145 0.000 0.991 121 V HN -0.170 nan 8.190 nan 0.000 0.434 122 S N 3.372 119.078 115.700 0.009 0.000 2.528 122 S HA 0.414 4.884 4.470 -0.000 0.000 0.277 122 S C 0.682 175.308 174.600 0.043 0.000 1.297 122 S CA -0.032 58.184 58.200 0.027 0.000 1.052 122 S CB 0.791 64.021 63.200 0.050 0.000 0.917 122 S HN 1.362 nan 8.310 nan 0.000 0.492 123 S N 2.907 118.629 115.700 0.036 0.000 2.580 123 S HA 0.488 4.958 4.470 -0.000 0.000 0.266 123 S C 0.064 174.722 174.600 0.098 0.000 1.354 123 S CA -0.550 57.676 58.200 0.044 0.000 1.008 123 S CB 0.966 64.254 63.200 0.145 0.000 0.898 123 S HN 0.610 nan 8.310 nan 0.000 0.555 124 S N 0.628 116.325 115.700 -0.004 0.000 2.584 124 S HA 0.617 5.087 4.470 -0.000 0.000 0.280 124 S C -1.854 172.626 174.600 -0.199 0.000 1.162 124 S CA -0.792 57.424 58.200 0.027 0.000 0.951 124 S CB 0.108 63.334 63.200 0.044 0.000 1.108 124 S HN 0.579 nan 8.310 nan 0.000 0.464 125 F N 2.351 122.359 119.950 0.095 0.000 2.546 125 F HA 0.802 5.329 4.527 -0.000 0.000 0.320 125 F C 0.551 176.393 175.800 0.070 0.000 1.076 125 F CA -0.593 57.463 58.000 0.093 0.000 0.928 125 F CB 2.080 41.140 39.000 0.101 0.000 1.189 125 F HN 0.725 nan 8.300 nan 0.000 0.465 126 A N 2.003 124.955 122.820 0.220 0.000 2.306 126 A HA 0.781 5.101 4.320 -0.000 0.000 0.314 126 A C -0.916 176.763 177.584 0.159 0.000 1.164 126 A CA -0.578 51.542 52.037 0.139 0.000 0.822 126 A CB 0.670 19.721 19.000 0.085 0.000 1.130 126 A HN 0.543 nan 8.150 nan 0.000 0.496 127 V N 1.834 121.815 119.914 0.111 0.000 2.630 127 V HA 0.716 4.836 4.120 -0.000 0.000 0.305 127 V C 0.314 176.446 176.094 0.064 0.000 1.046 127 V CA -0.688 61.666 62.300 0.089 0.000 0.934 127 V CB 1.527 33.388 31.823 0.063 0.000 1.003 127 V HN 0.938 nan 8.190 nan 0.000 0.451 128 R N 2.685 123.220 120.500 0.059 0.000 2.810 128 R HA 0.277 4.617 4.340 -0.000 0.000 0.280 128 R C -0.689 175.635 176.300 0.040 0.000 1.517 128 R CA -0.619 55.508 56.100 0.044 0.000 1.063 128 R CB 0.874 31.202 30.300 0.046 0.000 1.275 128 R HN 0.768 nan 8.270 nan 0.000 0.464 129 K N 5.007 125.423 120.400 0.028 0.000 2.237 129 K HA 0.057 4.377 4.320 -0.000 0.000 0.283 129 K C -0.438 176.177 176.600 0.025 0.000 1.080 129 K CA -0.107 56.194 56.287 0.024 0.000 0.965 129 K CB 0.303 32.809 32.500 0.010 0.000 1.098 129 K HN 0.538 nan 8.250 nan 0.000 0.434 130 R N 2.833 123.352 120.500 0.033 0.000 2.445 130 R HA 0.461 4.801 4.340 -0.000 0.000 0.308 130 R C -0.688 175.628 176.300 0.028 0.000 0.961 130 R CA -0.717 55.399 56.100 0.026 0.000 0.862 130 R CB 1.388 31.703 30.300 0.026 0.000 1.144 130 R HN 0.429 nan 8.270 nan 0.000 0.447 131 A N 3.119 125.952 122.820 0.020 0.000 2.355 131 A HA -0.241 4.079 4.320 -0.000 0.000 0.309 131 A C 0.804 178.403 177.584 0.025 0.000 0.864 131 A CA 1.600 53.648 52.037 0.019 0.000 1.274 131 A CB -1.113 17.895 19.000 0.013 0.000 0.690 131 A HN 1.249 nan 8.150 nan 0.000 0.335 132 N N -0.494 118.223 118.700 0.028 0.000 1.997 132 N HA -0.204 4.536 4.740 -0.000 0.000 0.208 132 N C -0.137 175.413 175.510 0.065 0.000 1.299 132 N CA 2.182 55.254 53.050 0.037 0.000 3.527 132 N CB -1.009 37.496 38.487 0.030 0.000 0.748 132 N HN 1.206 nan 8.380 nan 0.000 0.365 133 D N -0.443 120.006 120.400 0.082 0.000 2.592 133 D HA 0.319 4.959 4.640 -0.000 0.000 0.263 133 D C -0.778 175.619 176.300 0.162 0.000 1.132 133 D CA -0.549 53.549 54.000 0.163 0.000 0.996 133 D CB 1.150 42.048 40.800 0.164 0.000 1.442 133 D HN 0.102 nan 8.370 nan 0.000 0.486 134 I N 0.878 121.630 120.570 0.303 0.000 2.365 134 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 134 I C 0.568 176.808 176.117 0.206 0.000 1.004 134 I CA -0.675 60.737 61.300 0.187 0.000 1.311 134 I CB 0.556 38.580 38.000 0.040 0.000 1.401 134 I HN 0.527 nan 8.210 nan 0.000 0.491 135 A N 7.823 130.717 122.820 0.123 0.000 2.312 135 A HA 0.849 5.169 4.320 -0.000 0.000 0.326 135 A C -0.631 177.035 177.584 0.136 0.000 1.172 135 A CA -0.515 51.592 52.037 0.116 0.000 0.821 135 A CB 0.872 19.918 19.000 0.077 0.000 1.166 135 A HN 0.678 nan 8.150 nan 0.000 0.493 136 L N 2.170 123.506 121.223 0.188 0.000 2.406 136 L HA 0.450 4.790 4.340 -0.000 0.000 0.270 136 L C -0.102 177.023 176.870 0.425 0.000 0.982 136 L CA -0.374 54.630 54.840 0.274 0.000 0.843 136 L CB 1.850 44.006 42.059 0.162 0.000 1.225 136 L HN 0.780 nan 8.230 nan 0.000 0.412 137 K N 3.167 123.775 120.400 0.346 0.000 2.281 137 K HA 0.323 4.643 4.320 -0.000 0.000 0.272 137 K C -0.287 176.431 176.600 0.197 0.000 1.048 137 K CA -0.494 55.941 56.287 0.247 0.000 0.898 137 K CB 1.254 33.816 32.500 0.103 0.000 1.128 137 K HN 0.684 nan 8.250 nan 0.000 0.460 138 C N 4.557 123.960 119.300 0.173 0.000 2.597 138 C HA -0.001 4.458 4.460 -0.000 0.000 0.412 138 C C 1.896 176.799 174.990 -0.146 0.000 1.348 138 C CA 0.205 59.087 59.018 -0.227 0.000 1.769 138 C CB -0.080 27.639 27.740 -0.034 0.000 2.641 138 C HN 1.135 nan 8.230 nan 0.000 0.612 139 K N 2.474 122.746 120.400 -0.214 0.000 2.062 139 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 139 K C 1.049 177.484 176.600 -0.275 0.000 1.051 139 K CA 1.954 58.110 56.287 -0.218 0.000 0.941 139 K CB -0.162 32.167 32.500 -0.285 0.000 0.719 139 K HN 0.870 nan 8.250 nan 0.000 0.440 140 Y N 0.077 120.289 120.300 -0.148 0.000 2.190 140 Y HA -0.081 4.470 4.550 0.000 0.000 0.290 140 Y C 2.688 178.546 175.900 -0.071 0.000 1.115 140 Y CA 0.829 58.868 58.100 -0.101 0.000 1.107 140 Y CB -0.800 37.592 38.460 -0.114 0.000 1.033 140 Y HN 0.329 nan 8.280 nan 0.000 0.502 141 C N 0.015 119.387 119.300 0.120 0.000 2.522 141 C HA 0.164 4.624 4.460 -0.000 0.000 0.271 141 C C 1.031 176.046 174.990 0.042 0.000 1.425 141 C CA 0.088 59.150 59.018 0.073 0.000 1.751 141 C CB -1.378 26.414 27.740 0.086 0.000 1.775 141 C HN 0.697 nan 8.230 nan 0.000 0.557 142 E N -0.512 119.702 120.200 0.025 0.000 3.547 142 E HA -0.192 4.158 4.350 -0.000 0.000 0.300 142 E C -0.528 176.064 176.600 -0.015 0.000 0.857 142 E CA 0.903 57.302 56.400 -0.002 0.000 1.039 142 E CB -0.861 28.826 29.700 -0.022 0.000 1.524 142 E HN 0.696 nan 8.360 nan 0.000 0.457 143 K N 1.621 122.019 120.400 -0.002 0.000 2.322 143 K HA 0.228 4.548 4.320 -0.000 0.000 0.283 143 K C 0.095 176.489 176.600 -0.342 0.000 1.042 143 K CA 0.079 56.247 56.287 -0.199 0.000 0.958 143 K CB 1.039 33.403 32.500 -0.227 0.000 0.984 143 K HN 0.180 nan 8.250 nan 0.000 0.473 144 E N 2.612 122.561 120.200 -0.419 0.000 2.227 144 E HA 0.346 4.696 4.350 -0.000 0.000 0.282 144 E C -1.186 175.122 176.600 -0.487 0.000 1.015 144 E CA -0.419 55.828 56.400 -0.255 0.000 0.823 144 E CB 0.515 30.148 29.700 -0.113 0.000 1.081 144 E HN 0.276 nan 8.360 nan 0.000 0.396 145 F N 1.605 121.606 119.950 0.084 0.000 2.593 145 F HA 0.306 4.833 4.527 0.000 0.000 0.320 145 F C 0.376 176.179 175.800 0.006 0.000 1.060 145 F CA -1.094 56.931 58.000 0.042 0.000 0.940 145 F CB 1.895 40.922 39.000 0.045 0.000 1.268 145 F HN 0.333 nan 8.300 nan 0.000 0.475 146 S N 1.215 117.014 115.700 0.166 0.000 2.564 146 S HA 0.051 4.521 4.470 -0.000 0.000 0.278 146 S C 1.409 175.983 174.600 -0.044 0.000 1.333 146 S CA -0.406 57.799 58.200 0.007 0.000 1.048 146 S CB 0.241 63.392 63.200 -0.083 0.000 0.900 146 S HN 0.839 nan 8.310 nan 0.000 0.505 147 H N 4.461 123.540 119.070 0.016 0.000 2.387 147 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 147 H C 1.262 176.558 175.328 -0.055 0.000 1.099 147 H CA 1.743 57.764 56.048 -0.046 0.000 1.315 147 H CB -0.772 28.947 29.762 -0.071 0.000 1.380 147 H HN 0.652 nan 8.280 nan 0.000 0.513 148 N N 1.115 119.372 118.700 -0.738 0.000 2.132 148 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 148 N C 2.196 177.623 175.510 -0.138 0.000 1.015 148 N CA 1.729 54.572 53.050 -0.345 0.000 0.864 148 N CB -0.318 37.968 38.487 -0.335 0.000 1.006 148 N HN 0.341 nan 8.380 nan 0.000 0.430 149 V N 0.554 120.394 119.914 -0.123 0.000 2.488 149 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 149 V C 2.380 178.404 176.094 -0.118 0.000 1.046 149 V CA 0.829 63.083 62.300 -0.076 0.000 1.053 149 V CB -0.588 31.227 31.823 -0.014 0.000 0.679 149 V HN 0.031 nan 8.190 nan 0.000 0.458 150 V N -0.008 119.819 119.914 -0.144 0.000 2.867 150 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 150 V C 1.074 177.076 176.094 -0.153 0.000 1.099 150 V CA 0.948 63.111 62.300 -0.230 0.000 1.122 150 V CB -0.839 30.789 31.823 -0.324 0.000 0.708 150 V HN 0.390 nan 8.190 nan 0.000 0.490 151 L N 1.589 122.766 121.223 -0.078 0.000 2.449 151 L HA 0.558 4.898 4.340 -0.000 0.000 0.255 151 L C 0.753 177.610 176.870 -0.020 0.000 1.167 151 L CA -0.100 54.727 54.840 -0.021 0.000 1.090 151 L CB -0.157 41.921 42.059 0.032 0.000 1.385 151 L HN 0.146 nan 8.230 nan 0.000 0.411 152 A N 2.980 125.776 122.820 -0.039 0.000 2.448 152 A HA 0.519 4.839 4.320 -0.000 0.000 0.239 152 A C 0.460 178.037 177.584 -0.012 0.000 1.080 152 A CA 0.005 52.021 52.037 -0.034 0.000 0.779 152 A CB 0.196 19.167 19.000 -0.048 0.000 1.026 152 A HN 0.787 nan 8.150 nan 0.000 0.499 153 N N 0.000 118.694 118.700 -0.011 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 153 N CB 0.000 38.493 38.487 0.010 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667