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 2q03_1_A DATA FIRST_RESID 5 DATA SEQUENCE TKLQTIIGXF QITAWDETSY FESDNGAKLT QAVITQSYQG VLQGHSEIRY DATA SEQUENCE LXSYQDNANA TFVGFEHFTG SLGDKKGSFI LQHKGLFAAG VASSEFELVE DATA SEQUENCE RSATGDFVHL VGKGHFVSTE NGQANYQITL QDS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.706 174.700 0.011 0.000 1.109 5 T CA 0.000 62.104 62.100 0.007 0.000 1.349 5 T CB 0.000 68.872 68.868 0.006 0.000 0.612 6 K N 2.269 122.677 120.400 0.014 0.000 2.426 6 K HA 0.840 5.160 4.320 -0.000 0.000 0.254 6 K C -0.947 175.666 176.600 0.021 0.000 0.936 6 K CA -0.772 55.526 56.287 0.018 0.000 0.801 6 K CB 1.344 33.857 32.500 0.020 0.000 1.139 6 K HN 0.545 nan 8.250 nan 0.000 0.424 7 L N 1.310 122.546 121.223 0.022 0.000 2.388 7 L HA 0.701 5.041 4.340 -0.000 0.000 0.264 7 L C -1.409 175.479 176.870 0.030 0.000 0.998 7 L CA -0.640 54.214 54.840 0.023 0.000 0.817 7 L CB 1.154 43.224 42.059 0.018 0.000 1.338 7 L HN 0.965 nan 8.230 nan 0.000 0.414 8 Q N 0.837 120.658 119.800 0.035 0.000 2.275 8 Q HA 0.641 4.980 4.340 -0.000 0.000 0.266 8 Q C -1.270 174.758 176.000 0.047 0.000 1.002 8 Q CA -0.212 55.618 55.803 0.045 0.000 0.761 8 Q CB 2.302 31.075 28.738 0.059 0.000 1.255 8 Q HN 1.023 nan 8.270 nan 0.000 0.446 9 T N 4.899 119.482 114.554 0.049 0.000 2.797 9 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 9 T C -0.624 174.116 174.700 0.066 0.000 0.991 9 T CA -0.483 61.649 62.100 0.054 0.000 0.979 9 T CB 0.608 69.501 68.868 0.041 0.000 0.943 9 T HN 0.452 nan 8.240 nan 0.000 0.444 10 I N 3.946 124.573 120.570 0.095 0.000 2.465 10 I HA 0.506 4.675 4.170 -0.000 0.000 0.291 10 I C -0.332 175.825 176.117 0.067 0.000 1.014 10 I CA -1.012 60.356 61.300 0.112 0.000 1.093 10 I CB 1.727 39.845 38.000 0.197 0.000 1.267 10 I HN 0.609 nan 8.210 nan 0.000 0.431 11 I N 4.711 125.255 120.570 -0.043 0.000 2.389 11 I HA 0.748 4.918 4.170 -0.000 0.000 0.288 11 I C 0.396 176.311 176.117 -0.337 0.000 0.999 11 I CA -0.129 61.048 61.300 -0.204 0.000 1.129 11 I CB 2.081 40.016 38.000 -0.107 0.000 1.288 11 I HN 0.743 nan 8.210 nan 0.000 0.444 15 Q N 2.447 122.316 119.800 0.115 0.000 2.325 15 Q HA 0.657 4.997 4.340 -0.000 0.000 0.270 15 Q C -1.452 174.618 176.000 0.118 0.000 1.020 15 Q CA -0.470 55.389 55.803 0.094 0.000 0.785 15 Q CB 1.577 30.335 28.738 0.033 0.000 1.259 15 Q HN 0.755 nan 8.270 nan 0.000 0.452 16 I N 3.527 124.195 120.570 0.163 0.000 2.533 16 I HA 0.087 4.256 4.170 -0.000 0.000 0.284 16 I C 1.068 177.240 176.117 0.091 0.000 1.109 16 I CA 0.402 61.781 61.300 0.132 0.000 1.412 16 I CB 1.117 39.248 38.000 0.217 0.000 1.396 16 I HN 0.918 nan 8.210 nan 0.000 0.543 17 T N 1.871 116.467 114.554 0.071 0.000 2.990 17 T HA 0.504 4.854 4.350 -0.000 0.000 0.249 17 T C 0.367 175.106 174.700 0.065 0.000 1.039 17 T CA 0.066 62.202 62.100 0.059 0.000 1.036 17 T CB 0.519 69.416 68.868 0.050 0.000 0.994 17 T HN 0.638 nan 8.240 nan 0.000 0.489 18 A N 0.308 123.177 122.820 0.083 0.000 2.589 18 A HA 0.581 4.901 4.320 -0.000 0.000 0.296 18 A C -2.330 175.358 177.584 0.173 0.000 1.062 18 A CA -0.835 51.264 52.037 0.103 0.000 0.686 18 A CB 1.292 20.319 19.000 0.046 0.000 1.282 18 A HN 0.401 nan 8.150 nan 0.000 0.404 19 W N 3.046 124.332 121.300 -0.023 0.000 2.728 19 W HA 0.505 5.165 4.660 -0.000 0.000 0.324 19 W C -2.230 174.281 176.519 -0.013 0.000 1.012 19 W CA -0.504 56.828 57.345 -0.021 0.000 1.279 19 W CB 1.712 31.159 29.460 -0.022 0.000 1.289 19 W HN 0.772 nan 8.180 nan 0.000 0.418 20 D N 3.895 124.329 120.400 0.056 0.000 2.308 20 D HA 0.319 4.958 4.640 -0.000 0.000 0.242 20 D C -1.097 175.222 176.300 0.032 0.000 1.059 20 D CA 0.275 54.325 54.000 0.084 0.000 0.830 20 D CB 1.629 42.438 40.800 0.015 0.000 1.161 20 D HN 0.437 nan 8.370 nan 0.000 0.494 21 E N 1.986 122.277 120.200 0.152 0.000 2.292 21 E HA 0.522 4.872 4.350 -0.000 0.000 0.272 21 E C -1.448 175.225 176.600 0.122 0.000 0.881 21 E CA -0.670 55.819 56.400 0.150 0.000 0.754 21 E CB 1.440 31.343 29.700 0.338 0.000 1.201 21 E HN 0.271 nan 8.360 nan 0.000 0.425 22 T N 2.160 116.784 114.554 0.116 0.000 2.881 22 T HA 0.260 4.610 4.350 -0.000 0.000 0.291 22 T C -0.534 174.250 174.700 0.141 0.000 0.990 22 T CA -0.783 61.382 62.100 0.109 0.000 0.976 22 T CB 1.305 70.234 68.868 0.102 0.000 0.970 22 T HN 0.485 nan 8.240 nan 0.000 0.438 23 S N 2.417 118.166 115.700 0.082 0.000 2.580 23 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 23 S C 0.419 175.098 174.600 0.131 0.000 1.329 23 S CA -0.460 57.762 58.200 0.038 0.000 1.036 23 S CB 0.278 63.444 63.200 -0.057 0.000 0.919 23 S HN 0.869 nan 8.310 nan 0.000 0.515 24 Y N 0.408 120.769 120.300 0.102 0.000 2.471 24 Y HA 0.618 5.167 4.550 -0.000 0.000 0.249 24 Y C -0.389 175.629 175.900 0.196 0.000 1.116 24 Y CA -1.344 56.827 58.100 0.119 0.000 1.240 24 Y CB 0.335 38.862 38.460 0.112 0.000 1.251 24 Y HN 0.599 nan 8.280 nan 0.000 0.527 25 F N 1.768 121.593 119.950 -0.209 0.000 2.596 25 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 25 F C -1.701 174.032 175.800 -0.112 0.000 1.116 25 F CA -1.157 56.778 58.000 -0.109 0.000 0.957 25 F CB 1.812 40.746 39.000 -0.111 0.000 1.250 25 F HN 0.028 nan 8.300 nan 0.000 0.444 26 E N 3.255 122.821 120.200 -1.056 0.000 2.290 26 E HA 0.489 4.838 4.350 -0.000 0.000 0.274 26 E C -1.420 174.588 176.600 -0.987 0.000 0.889 26 E CA -0.927 55.004 56.400 -0.782 0.000 0.760 26 E CB 2.245 31.719 29.700 -0.377 0.000 1.206 26 E HN 0.612 nan 8.360 nan 0.000 0.419 27 S N 0.187 115.514 115.700 -0.622 0.000 2.664 27 S HA 0.475 4.945 4.470 -0.000 0.000 0.304 27 S C 0.852 175.365 174.600 -0.146 0.000 1.099 27 S CA -0.014 58.000 58.200 -0.309 0.000 1.003 27 S CB 1.382 64.570 63.200 -0.021 0.000 1.092 27 S HN 0.598 nan 8.310 nan 0.000 0.525 28 D N 0.678 121.033 120.400 -0.075 0.000 2.182 28 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 28 D C 2.141 178.425 176.300 -0.027 0.000 0.986 28 D CA 2.150 56.122 54.000 -0.046 0.000 0.847 28 D CB -1.938 38.850 40.800 -0.021 0.000 0.942 28 D HN 0.886 nan 8.370 nan 0.000 0.467 29 N N -0.459 118.238 118.700 -0.005 0.000 2.091 29 N HA 0.154 4.894 4.740 -0.000 0.000 0.193 29 N C 2.341 177.854 175.510 0.006 0.000 1.021 29 N CA 3.097 56.156 53.050 0.014 0.000 0.862 29 N CB -0.609 37.904 38.487 0.043 0.000 1.018 29 N HN 1.587 nan 8.380 nan 0.000 0.429 30 G N -3.141 105.650 108.800 -0.015 0.000 2.255 30 G HA2 0.380 4.340 3.960 -0.000 0.000 0.196 30 G HA3 0.380 4.340 3.960 -0.000 0.000 0.196 30 G C 0.408 175.306 174.900 -0.004 0.000 0.998 30 G CA 0.585 45.673 45.100 -0.020 0.000 0.656 30 G HN 1.655 nan 8.290 nan 0.000 0.490 31 A N 0.538 123.378 122.820 0.034 0.000 2.386 31 A HA 0.701 5.021 4.320 -0.000 0.000 0.248 31 A C 0.474 178.086 177.584 0.046 0.000 1.082 31 A CA 1.222 53.318 52.037 0.098 0.000 0.789 31 A CB 0.321 19.413 19.000 0.155 0.000 1.025 31 A HN 1.449 nan 8.150 nan 0.000 0.490 32 K N 0.695 121.165 120.400 0.117 0.000 2.597 32 K HA 0.672 4.991 4.320 -0.000 0.000 0.282 32 K C -1.937 174.754 176.600 0.151 0.000 0.975 32 K CA -0.805 55.510 56.287 0.048 0.000 0.867 32 K CB 1.136 33.551 32.500 -0.142 0.000 1.465 32 K HN 0.421 nan 8.250 nan 0.000 0.417 33 L N 1.663 122.887 121.223 0.002 0.000 2.341 33 L HA 0.613 4.952 4.340 -0.000 0.000 0.278 33 L C -0.338 176.282 176.870 -0.417 0.000 1.005 33 L CA -0.539 54.173 54.840 -0.212 0.000 0.818 33 L CB 2.140 43.884 42.059 -0.525 0.000 1.259 33 L HN 1.034 nan 8.230 nan 0.000 0.418 34 T N -0.460 114.061 114.554 -0.055 0.000 2.865 34 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 34 T C -1.273 173.636 174.700 0.349 0.000 1.119 34 T CA -0.871 61.315 62.100 0.143 0.000 1.007 34 T CB 2.146 71.142 68.868 0.213 0.000 1.225 34 T HN 0.600 nan 8.240 nan 0.000 0.515 35 Q N 1.024 121.015 119.800 0.319 0.000 2.310 35 Q HA 0.704 5.044 4.340 -0.000 0.000 0.270 35 Q C -1.322 174.741 176.000 0.104 0.000 1.025 35 Q CA -1.323 54.617 55.803 0.229 0.000 0.772 35 Q CB 2.054 30.915 28.738 0.206 0.000 1.253 35 Q HN 0.942 nan 8.270 nan 0.000 0.450 36 A N 2.627 125.456 122.820 0.016 0.000 2.330 36 A HA 0.706 5.025 4.320 -0.000 0.000 0.327 36 A C -0.766 176.667 177.584 -0.252 0.000 1.155 36 A CA -0.707 51.218 52.037 -0.186 0.000 0.803 36 A CB 1.745 20.500 19.000 -0.409 0.000 1.208 36 A HN 0.542 nan 8.150 nan 0.000 0.477 37 V N 3.782 123.527 119.914 -0.282 0.000 2.407 37 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 37 V C -0.461 175.448 176.094 -0.308 0.000 1.018 37 V CA -0.058 62.095 62.300 -0.245 0.000 0.842 37 V CB 0.934 32.678 31.823 -0.130 0.000 0.996 37 V HN 0.759 nan 8.190 nan 0.000 0.426 38 I N 3.309 123.670 120.570 -0.348 0.000 2.608 38 I HA 0.578 4.748 4.170 -0.000 0.000 0.295 38 I C -0.072 175.925 176.117 -0.200 0.000 1.049 38 I CA -0.286 60.830 61.300 -0.307 0.000 1.063 38 I CB 2.754 40.480 38.000 -0.457 0.000 1.248 38 I HN 0.484 nan 8.210 nan 0.000 0.424 39 T N 4.631 119.118 114.554 -0.110 0.000 2.829 39 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 39 T C -0.748 173.915 174.700 -0.062 0.000 0.999 39 T CA -0.720 61.332 62.100 -0.079 0.000 0.983 39 T CB 1.670 70.513 68.868 -0.041 0.000 0.968 39 T HN 0.479 nan 8.240 nan 0.000 0.446 40 Q N 1.069 120.822 119.800 -0.079 0.000 2.389 40 Q HA 0.625 4.965 4.340 -0.000 0.000 0.277 40 Q C -0.983 174.975 176.000 -0.071 0.000 1.082 40 Q CA -0.937 54.785 55.803 -0.135 0.000 0.810 40 Q CB 2.424 30.908 28.738 -0.424 0.000 1.374 40 Q HN 0.792 nan 8.270 nan 0.000 0.422 41 S N 0.586 116.222 115.700 -0.107 0.000 2.537 41 S HA 0.707 5.176 4.470 -0.000 0.000 0.301 41 S C -1.291 173.184 174.600 -0.209 0.000 1.092 41 S CA -0.534 57.584 58.200 -0.136 0.000 1.048 41 S CB 0.849 64.016 63.200 -0.055 0.000 1.053 41 S HN 0.481 nan 8.310 nan 0.000 0.501 42 Y N 0.700 120.942 120.300 -0.097 0.000 2.350 42 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 42 Y C 0.318 176.238 175.900 0.032 0.000 0.961 42 Y CA -0.601 57.537 58.100 0.063 0.000 1.100 42 Y CB 2.002 40.546 38.460 0.141 0.000 1.179 42 Y HN 0.683 nan 8.280 nan 0.000 0.454 43 Q N 1.539 121.466 119.800 0.212 0.000 2.377 43 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 43 Q C -0.026 176.083 176.000 0.182 0.000 1.077 43 Q CA -0.658 55.235 55.803 0.150 0.000 0.820 43 Q CB 2.968 31.760 28.738 0.090 0.000 1.347 43 Q HN 0.946 nan 8.270 nan 0.000 0.444 44 G N -0.600 108.289 108.800 0.149 0.000 2.337 44 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.197 44 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.197 44 G C 0.364 175.355 174.900 0.151 0.000 1.238 44 G CA -0.395 44.789 45.100 0.140 0.000 1.119 44 G HN 0.392 nan 8.290 nan 0.000 0.514 45 V N 0.288 120.291 119.914 0.148 0.000 2.252 45 V HA -0.023 4.097 4.120 -0.000 0.000 0.249 45 V C 1.768 177.970 176.094 0.180 0.000 1.056 45 V CA 2.335 64.721 62.300 0.143 0.000 1.022 45 V CB -0.643 31.256 31.823 0.128 0.000 0.641 45 V HN 0.841 nan 8.190 nan 0.000 0.445 46 L N 1.342 122.699 121.223 0.222 0.000 2.260 46 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 46 L C -0.380 176.652 176.870 0.270 0.000 1.057 46 L CA 0.242 55.209 54.840 0.213 0.000 0.811 46 L CB 0.711 42.852 42.059 0.136 0.000 1.184 46 L HN 0.365 nan 8.230 nan 0.000 0.429 47 Q N 3.608 123.576 119.800 0.280 0.000 2.310 47 Q HA 0.803 5.143 4.340 -0.000 0.000 0.270 47 Q C -0.534 175.588 176.000 0.203 0.000 1.025 47 Q CA 0.089 56.030 55.803 0.229 0.000 0.772 47 Q CB 1.824 30.655 28.738 0.155 0.000 1.253 47 Q HN 0.906 nan 8.270 nan 0.000 0.450 48 G N 2.011 110.846 108.800 0.058 0.000 2.367 48 G HA2 0.274 4.234 3.960 -0.000 0.000 0.272 48 G HA3 0.274 4.234 3.960 -0.000 0.000 0.272 48 G C -1.849 172.778 174.900 -0.454 0.000 1.271 48 G CA -0.725 44.230 45.100 -0.242 0.000 0.893 48 G HN 0.629 nan 8.290 nan 0.000 0.485 49 H N -1.103 117.780 119.070 -0.312 0.000 2.930 49 H HA 0.789 5.344 4.556 -0.001 0.000 0.371 49 H C -0.635 174.528 175.328 -0.276 0.000 1.169 49 H CA -0.377 55.577 56.048 -0.157 0.000 1.157 49 H CB 2.260 31.916 29.762 -0.176 0.000 1.789 49 H HN 0.514 nan 8.280 nan 0.000 0.547 50 S N 1.236 116.953 115.700 0.028 0.000 2.542 50 S HA 0.367 4.836 4.470 -0.000 0.000 0.293 50 S C -0.863 173.682 174.600 -0.090 0.000 1.089 50 S CA -0.935 57.238 58.200 -0.045 0.000 0.961 50 S CB 1.560 64.805 63.200 0.075 0.000 1.062 50 S HN 0.549 nan 8.310 nan 0.000 0.483 51 E N 1.964 122.092 120.200 -0.121 0.000 2.165 51 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 51 E C -1.025 175.504 176.600 -0.117 0.000 0.889 51 E CA -0.335 55.993 56.400 -0.121 0.000 0.756 51 E CB 1.510 31.145 29.700 -0.108 0.000 1.131 51 E HN 0.444 nan 8.360 nan 0.000 0.411 52 I N 2.818 123.258 120.570 -0.216 0.000 2.509 52 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 52 I C -0.347 175.534 176.117 -0.393 0.000 1.020 52 I CA -1.196 59.900 61.300 -0.339 0.000 1.088 52 I CB 1.452 39.090 38.000 -0.603 0.000 1.267 52 I HN 0.188 nan 8.210 nan 0.000 0.430 53 R N 4.993 125.304 120.500 -0.315 0.000 2.387 53 R HA 0.559 4.898 4.340 -0.000 0.000 0.314 53 R C -1.533 174.620 176.300 -0.245 0.000 0.958 53 R CA -0.900 55.066 56.100 -0.223 0.000 0.846 53 R CB 1.254 31.533 30.300 -0.034 0.000 1.147 53 R HN 0.390 nan 8.270 nan 0.000 0.447 54 Y N 1.486 121.749 120.300 -0.062 0.000 2.485 54 Y HA 0.493 5.043 4.550 -0.001 0.000 0.345 54 Y C 0.559 176.484 175.900 0.041 0.000 0.998 54 Y CA -0.818 57.278 58.100 -0.006 0.000 1.059 54 Y CB 1.597 40.022 38.460 -0.058 0.000 1.234 54 Y HN 0.313 nan 8.280 nan 0.000 0.461 58 Y N 3.335 123.700 120.300 0.107 0.000 2.341 58 Y HA 0.378 4.928 4.550 -0.000 0.000 0.340 58 Y C 1.482 177.443 175.900 0.101 0.000 0.997 58 Y CA -0.407 57.766 58.100 0.121 0.000 1.149 58 Y CB 1.400 39.923 38.460 0.105 0.000 1.171 58 Y HN 0.597 nan 8.280 nan 0.000 0.494 59 Q N 1.343 121.281 119.800 0.230 0.000 2.269 59 Q HA 0.065 4.405 4.340 -0.000 0.000 0.201 59 Q C -0.362 175.730 176.000 0.154 0.000 0.946 59 Q CA 1.007 56.905 55.803 0.158 0.000 0.877 59 Q CB 0.235 29.035 28.738 0.103 0.000 0.963 59 Q HN 0.870 nan 8.270 nan 0.000 0.472 60 D N -3.525 116.993 120.400 0.197 0.000 2.768 60 D HA 0.150 4.790 4.640 -0.000 0.000 0.327 60 D C -0.150 176.302 176.300 0.253 0.000 1.302 60 D CA -0.666 53.432 54.000 0.162 0.000 0.897 60 D CB -0.203 40.658 40.800 0.101 0.000 1.420 60 D HN -0.339 nan 8.370 nan 0.000 0.494 61 N N -0.789 118.017 118.700 0.177 0.000 2.364 61 N HA 0.025 4.764 4.740 -0.000 0.000 0.183 61 N C 1.164 176.902 175.510 0.379 0.000 1.022 61 N CA 1.416 54.601 53.050 0.224 0.000 0.883 61 N CB -0.223 38.321 38.487 0.096 0.000 0.965 61 N HN 0.554 nan 8.380 nan 0.000 0.438 62 A N -0.907 122.073 122.820 0.267 0.000 2.348 62 A HA 0.224 4.544 4.320 -0.000 0.000 0.224 62 A C 0.077 177.651 177.584 -0.017 0.000 1.227 62 A CA -0.124 52.013 52.037 0.167 0.000 0.885 62 A CB 0.296 19.309 19.000 0.021 0.000 0.933 62 A HN 0.052 nan 8.150 nan 0.000 0.506 63 N N -0.063 118.742 118.700 0.174 0.000 2.454 63 N HA 0.613 5.352 4.740 -0.000 0.000 0.291 63 N C -1.031 174.588 175.510 0.181 0.000 1.079 63 N CA 0.252 53.356 53.050 0.090 0.000 0.893 63 N CB 2.099 40.608 38.487 0.037 0.000 1.512 63 N HN 0.279 nan 8.380 nan 0.000 0.497 64 A N 0.709 123.630 122.820 0.169 0.000 2.602 64 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 64 A C -0.506 177.125 177.584 0.079 0.000 1.114 64 A CA -0.609 51.444 52.037 0.028 0.000 0.683 64 A CB 1.308 20.071 19.000 -0.394 0.000 1.281 64 A HN 0.477 nan 8.150 nan 0.000 0.416 65 T N -1.191 113.381 114.554 0.030 0.000 2.932 65 T HA 0.853 5.202 4.350 -0.000 0.000 0.289 65 T C -0.626 174.120 174.700 0.077 0.000 1.039 65 T CA -0.481 61.623 62.100 0.006 0.000 1.024 65 T CB 1.155 69.997 68.868 -0.043 0.000 1.090 65 T HN 1.671 nan 8.240 nan 0.000 0.496 66 F N -0.012 119.870 119.950 -0.113 0.000 2.619 66 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 66 F C -1.267 174.464 175.800 -0.116 0.000 1.097 66 F CA -1.501 56.407 58.000 -0.153 0.000 0.953 66 F CB 1.319 40.131 39.000 -0.313 0.000 1.287 66 F HN 0.673 nan 8.300 nan 0.000 0.446 67 V N -0.127 119.863 119.914 0.127 0.000 3.049 67 V HA 1.109 5.229 4.120 -0.000 0.000 0.309 67 V C -0.411 175.820 176.094 0.228 0.000 1.148 67 V CA -0.108 62.239 62.300 0.079 0.000 0.990 67 V CB 1.059 32.875 31.823 -0.012 0.000 1.039 67 V HN 1.924 nan 8.190 nan 0.000 0.430 68 G N 1.413 110.285 108.800 0.120 0.000 2.336 68 G HA2 0.556 4.516 3.960 -0.000 0.000 0.286 68 G HA3 0.556 4.516 3.960 -0.000 0.000 0.286 68 G C -2.244 172.459 174.900 -0.328 0.000 1.269 68 G CA -0.585 44.486 45.100 -0.048 0.000 0.873 68 G HN 0.874 nan 8.290 nan 0.000 0.494 69 F N 0.712 120.748 119.950 0.144 0.000 2.547 69 F HA 0.631 5.157 4.527 -0.000 0.000 0.316 69 F C 0.057 175.875 175.800 0.031 0.000 1.121 69 F CA -0.732 57.337 58.000 0.115 0.000 0.911 69 F CB 2.637 41.664 39.000 0.044 0.000 1.179 69 F HN 0.534 nan 8.300 nan 0.000 0.443 70 E N 2.611 122.997 120.200 0.310 0.000 2.133 70 E HA 0.180 4.530 4.350 -0.000 0.000 0.274 70 E C -1.397 175.310 176.600 0.178 0.000 0.930 70 E CA -0.512 55.982 56.400 0.156 0.000 0.770 70 E CB 0.797 30.624 29.700 0.212 0.000 1.104 70 E HN 0.798 nan 8.360 nan 0.000 0.403 71 H N 5.797 124.856 119.070 -0.018 0.000 2.661 71 H HA 0.201 4.757 4.556 -0.001 0.000 0.290 71 H C -1.432 173.815 175.328 -0.135 0.000 1.082 71 H CA -0.866 55.142 56.048 -0.067 0.000 1.234 71 H CB 0.421 30.136 29.762 -0.077 0.000 1.387 71 H HN 0.466 nan 8.280 nan 0.000 0.476 72 F N 4.479 124.256 119.950 -0.289 0.000 2.408 72 F HA 0.308 4.834 4.527 -0.001 0.000 0.344 72 F C -0.719 174.719 175.800 -0.603 0.000 1.112 72 F CA -0.159 57.489 58.000 -0.586 0.000 1.096 72 F CB 1.372 39.738 39.000 -1.056 0.000 1.129 72 F HN 0.292 nan 8.300 nan 0.000 0.486 73 T N 4.778 118.539 114.554 -1.322 0.000 2.841 73 T HA 0.765 5.114 4.350 -0.000 0.000 0.285 73 T C -0.116 173.886 174.700 -1.163 0.000 0.991 73 T CA -0.256 61.282 62.100 -0.937 0.000 0.966 73 T CB 1.224 69.766 68.868 -0.543 0.000 0.962 73 T HN 1.091 nan 8.240 nan 0.000 0.438 74 G N 1.904 110.329 108.800 -0.625 0.000 2.452 74 G HA2 0.539 4.498 3.960 -0.000 0.000 0.224 74 G HA3 0.539 4.498 3.960 -0.000 0.000 0.224 74 G C -1.280 173.766 174.900 0.243 0.000 1.208 74 G CA -0.102 44.843 45.100 -0.259 0.000 0.946 74 G HN 1.172 nan 8.290 nan 0.000 0.481 75 S N -1.344 114.576 115.700 0.366 0.000 2.588 75 S HA 0.773 5.243 4.470 -0.000 0.000 0.275 75 S C -1.701 173.162 174.600 0.439 0.000 1.130 75 S CA -0.672 57.764 58.200 0.393 0.000 0.855 75 S CB 2.177 65.489 63.200 0.187 0.000 1.116 75 S HN 1.803 nan 8.310 nan 0.000 0.472 76 L N 2.143 123.606 121.223 0.399 0.000 2.485 76 L HA 0.707 5.047 4.340 -0.000 0.000 0.260 76 L C 0.682 177.652 176.870 0.167 0.000 0.998 76 L CA 1.366 56.391 54.840 0.308 0.000 0.883 76 L CB 0.489 42.806 42.059 0.431 0.000 1.196 76 L HN 1.479 nan 8.230 nan 0.000 0.443 77 G N 2.656 111.533 108.800 0.129 0.000 2.622 77 G HA2 -0.447 3.512 3.960 -0.000 0.000 0.307 77 G HA3 -0.447 3.512 3.960 -0.000 0.000 0.307 77 G C 0.561 175.492 174.900 0.051 0.000 1.226 77 G CA 1.065 46.213 45.100 0.079 0.000 0.997 77 G HN 0.975 nan 8.290 nan 0.000 0.551 78 D N 1.117 121.529 120.400 0.020 0.000 2.347 78 D HA 0.287 4.926 4.640 -0.000 0.000 0.215 78 D C 1.249 177.516 176.300 -0.054 0.000 0.976 78 D CA 1.751 55.747 54.000 -0.007 0.000 0.884 78 D CB -0.205 40.590 40.800 -0.010 0.000 0.915 78 D HN 0.694 nan 8.370 nan 0.000 0.526 79 K N 0.188 120.529 120.400 -0.098 0.000 2.276 79 K HA 0.467 4.786 4.320 -0.000 0.000 0.283 79 K C -0.283 176.151 176.600 -0.277 0.000 1.044 79 K CA -0.197 55.915 56.287 -0.292 0.000 0.944 79 K CB 1.568 33.754 32.500 -0.524 0.000 1.012 79 K HN 0.137 nan 8.250 nan 0.000 0.472 80 K N 1.245 121.475 120.400 -0.283 0.000 2.427 80 K HA 0.582 4.901 4.320 -0.000 0.000 0.252 80 K C -0.661 175.917 176.600 -0.037 0.000 0.931 80 K CA -0.542 55.704 56.287 -0.068 0.000 0.793 80 K CB 1.800 34.288 32.500 -0.020 0.000 1.211 80 K HN 0.809 nan 8.250 nan 0.000 0.426 81 G N 0.667 109.628 108.800 0.269 0.000 2.404 81 G HA2 0.247 4.207 3.960 -0.000 0.000 0.253 81 G HA3 0.247 4.207 3.960 -0.000 0.000 0.253 81 G C -1.572 173.554 174.900 0.377 0.000 1.253 81 G CA -0.137 45.172 45.100 0.348 0.000 0.917 81 G HN 0.814 nan 8.290 nan 0.000 0.480 82 S N -1.166 114.737 115.700 0.339 0.000 2.607 82 S HA 0.953 5.423 4.470 -0.000 0.000 0.273 82 S C -1.055 173.619 174.600 0.123 0.000 1.148 82 S CA -0.107 58.117 58.200 0.039 0.000 0.833 82 S CB 2.237 65.457 63.200 0.034 0.000 1.130 82 S HN 2.231 nan 8.310 nan 0.000 0.470 83 F N -1.174 118.847 119.950 0.117 0.000 2.773 83 F HA 0.770 5.297 4.527 -0.000 0.000 0.314 83 F C -2.059 173.775 175.800 0.058 0.000 1.160 83 F CA -1.490 56.527 58.000 0.029 0.000 0.920 83 F CB 0.587 39.525 39.000 -0.102 0.000 1.323 83 F HN 0.508 nan 8.300 nan 0.000 0.457 84 I N 3.253 124.004 120.570 0.303 0.000 2.404 84 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 84 I C -0.687 175.586 176.117 0.261 0.000 0.992 84 I CA -0.859 60.561 61.300 0.200 0.000 1.149 84 I CB 1.493 39.502 38.000 0.014 0.000 1.315 84 I HN 0.579 nan 8.210 nan 0.000 0.446 85 L N 5.336 126.705 121.223 0.243 0.000 2.307 85 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 85 L C 0.129 177.113 176.870 0.189 0.000 1.023 85 L CA -0.586 54.324 54.840 0.116 0.000 0.810 85 L CB 1.678 43.639 42.059 -0.162 0.000 1.231 85 L HN 0.563 nan 8.230 nan 0.000 0.423 86 Q N 3.276 123.174 119.800 0.164 0.000 2.303 86 Q HA 0.269 4.608 4.340 -0.000 0.000 0.257 86 Q C -1.144 174.855 176.000 -0.002 0.000 0.941 86 Q CA -0.511 55.357 55.803 0.108 0.000 0.931 86 Q CB 0.801 29.655 28.738 0.193 0.000 1.215 86 Q HN 0.528 nan 8.270 nan 0.000 0.437 87 H N 3.395 122.514 119.070 0.082 0.000 2.472 87 H HA 0.328 4.884 4.556 -0.000 0.000 0.338 87 H C -0.907 174.411 175.328 -0.017 0.000 1.133 87 H CA -0.561 55.587 56.048 0.168 0.000 1.216 87 H CB 1.792 31.790 29.762 0.394 0.000 1.497 87 H HN 0.473 nan 8.280 nan 0.000 0.500 88 K N 2.215 122.626 120.400 0.019 0.000 2.507 88 K HA 0.433 4.752 4.320 -0.000 0.000 0.253 88 K C -0.703 175.669 176.600 -0.379 0.000 0.969 88 K CA -0.607 55.578 56.287 -0.171 0.000 0.908 88 K CB 0.988 33.415 32.500 -0.123 0.000 1.127 88 K HN 0.810 nan 8.250 nan 0.000 0.437 89 G N 2.610 110.908 108.800 -0.838 0.000 2.537 89 G HA2 0.660 4.620 3.960 -0.000 0.000 0.308 89 G HA3 0.660 4.620 3.960 -0.000 0.000 0.308 89 G C -1.939 172.371 174.900 -0.983 0.000 1.237 89 G CA -0.658 43.587 45.100 -1.425 0.000 0.968 89 G HN 0.469 nan 8.290 nan 0.000 0.481 90 L N -0.102 120.821 121.223 -0.500 0.000 2.422 90 L HA 0.847 5.187 4.340 -0.000 0.000 0.264 90 L C -1.986 175.066 176.870 0.304 0.000 0.984 90 L CA -1.018 53.786 54.840 -0.058 0.000 0.819 90 L CB 2.153 44.167 42.059 -0.075 0.000 1.330 90 L HN 0.454 nan 8.230 nan 0.000 0.410 91 F N 4.934 124.969 119.950 0.141 0.000 2.499 91 F HA 0.872 5.399 4.527 -0.001 0.000 0.333 91 F C -0.800 175.037 175.800 0.061 0.000 1.138 91 F CA -0.279 57.804 58.000 0.138 0.000 0.945 91 F CB 1.404 40.470 39.000 0.110 0.000 1.181 91 F HN 0.733 nan 8.300 nan 0.000 0.435 92 A N 4.524 127.077 122.820 -0.444 0.000 2.517 92 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 92 A C 0.097 177.445 177.584 -0.394 0.000 1.050 92 A CA -0.418 51.382 52.037 -0.395 0.000 0.694 92 A CB 0.930 19.832 19.000 -0.162 0.000 1.277 92 A HN 2.246 nan 8.150 nan 0.000 0.400 93 A N 0.922 123.530 122.820 -0.354 0.000 2.687 93 A HA 0.305 4.625 4.320 -0.000 0.000 0.299 93 A C 2.055 179.513 177.584 -0.211 0.000 1.497 93 A CA 1.917 53.822 52.037 -0.219 0.000 0.751 93 A CB -1.748 17.179 19.000 -0.122 0.000 1.048 93 A HN 3.167 nan 8.150 nan 0.000 0.464 94 G N -3.395 105.197 108.800 -0.346 0.000 2.166 94 G HA2 0.006 3.966 3.960 -0.000 0.000 0.260 94 G HA3 0.006 3.966 3.960 -0.000 0.000 0.260 94 G C 0.295 175.238 174.900 0.071 0.000 0.986 94 G CA 0.760 45.806 45.100 -0.090 0.000 0.683 94 G HN 1.957 nan 8.290 nan 0.000 0.527 95 V N 0.190 120.078 119.914 -0.042 0.000 2.531 95 V HA 0.809 4.929 4.120 -0.000 0.000 0.301 95 V C 0.404 176.689 176.094 0.318 0.000 1.034 95 V CA -0.472 61.921 62.300 0.155 0.000 0.865 95 V CB 1.723 33.594 31.823 0.079 0.000 0.995 95 V HN 1.082 nan 8.190 nan 0.000 0.424 96 A N 3.954 127.067 122.820 0.487 0.000 2.292 96 A HA 0.896 5.216 4.320 -0.000 0.000 0.319 96 A C 0.159 178.044 177.584 0.501 0.000 1.206 96 A CA -0.244 52.151 52.037 0.597 0.000 0.835 96 A CB 0.945 20.289 19.000 0.574 0.000 1.164 96 A HN 1.153 nan 8.150 nan 0.000 0.505 97 S N 0.967 116.864 115.700 0.329 0.000 2.569 97 S HA 0.856 5.326 4.470 -0.000 0.000 0.280 97 S C -0.570 173.864 174.600 -0.275 0.000 1.111 97 S CA -0.420 57.792 58.200 0.021 0.000 0.887 97 S CB 1.762 64.982 63.200 0.033 0.000 1.095 97 S HN 1.472 nan 8.310 nan 0.000 0.476 98 S N 0.367 115.725 115.700 -0.571 0.000 2.541 98 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 98 S C -2.029 172.484 174.600 -0.143 0.000 1.133 98 S CA -0.555 57.391 58.200 -0.424 0.000 0.876 98 S CB 1.538 64.471 63.200 -0.445 0.000 1.105 98 S HN 0.707 nan 8.310 nan 0.000 0.470 99 E N 2.983 123.131 120.200 -0.086 0.000 2.158 99 E HA 0.519 4.869 4.350 -0.000 0.000 0.271 99 E C -1.074 175.504 176.600 -0.038 0.000 0.911 99 E CA -0.318 56.008 56.400 -0.124 0.000 0.767 99 E CB 1.337 30.955 29.700 -0.136 0.000 1.120 99 E HN 0.537 nan 8.360 nan 0.000 0.405 100 F N -0.420 119.504 119.950 -0.043 0.000 2.620 100 F HA 0.687 5.213 4.527 -0.001 0.000 0.320 100 F C -0.235 175.505 175.800 -0.100 0.000 1.069 100 F CA -1.075 56.832 58.000 -0.155 0.000 0.953 100 F CB 1.457 40.190 39.000 -0.446 0.000 1.322 100 F HN 0.088 nan 8.300 nan 0.000 0.479 101 E N 1.582 121.887 120.200 0.174 0.000 2.340 101 E HA 0.389 4.738 4.350 -0.000 0.000 0.273 101 E C -1.655 175.015 176.600 0.116 0.000 0.891 101 E CA -1.108 55.357 56.400 0.108 0.000 0.757 101 E CB 3.354 33.079 29.700 0.041 0.000 1.231 101 E HN 0.783 nan 8.360 nan 0.000 0.439 102 L N 2.786 124.039 121.223 0.049 0.000 2.410 102 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 102 L C -0.574 176.319 176.870 0.038 0.000 1.144 102 L CA -0.434 54.402 54.840 -0.007 0.000 0.863 102 L CB 0.646 42.614 42.059 -0.150 0.000 1.140 102 L HN 0.294 nan 8.230 nan 0.000 0.463 103 V N 4.165 124.126 119.914 0.077 0.000 2.479 103 V HA -0.035 4.084 4.120 -0.000 0.000 0.281 103 V C 0.571 176.688 176.094 0.037 0.000 1.031 103 V CA -0.372 61.972 62.300 0.073 0.000 1.038 103 V CB 0.813 32.677 31.823 0.069 0.000 0.981 103 V HN 0.782 nan 8.190 nan 0.000 0.478 104 E N 5.033 125.253 120.200 0.033 0.000 2.529 104 E HA 0.095 4.445 4.350 -0.000 0.000 0.259 104 E C 0.904 177.516 176.600 0.020 0.000 0.966 104 E CA 0.066 56.483 56.400 0.027 0.000 0.937 104 E CB -0.004 29.714 29.700 0.029 0.000 0.923 104 E HN 0.701 nan 8.360 nan 0.000 0.468 105 R N -0.082 120.433 120.500 0.025 0.000 3.951 105 R HA -0.248 4.092 4.340 -0.000 0.000 0.352 105 R C 1.443 177.744 176.300 0.003 0.000 1.178 105 R CA 0.975 57.085 56.100 0.015 0.000 0.949 105 R CB -2.586 27.723 30.300 0.016 0.000 1.452 105 R HN 0.686 nan 8.270 nan 0.000 0.540 106 S N -0.898 114.809 115.700 0.012 0.000 2.503 106 S HA 0.318 4.788 4.470 -0.000 0.000 0.217 106 S C 1.023 175.656 174.600 0.056 0.000 0.999 106 S CA 0.096 58.298 58.200 0.004 0.000 0.914 106 S CB 0.542 63.740 63.200 -0.003 0.000 0.782 106 S HN 0.485 nan 8.310 nan 0.000 0.520 107 A N 2.111 124.989 122.820 0.096 0.000 2.351 107 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 107 A C 0.594 178.257 177.584 0.130 0.000 1.087 107 A CA 0.079 52.227 52.037 0.184 0.000 0.798 107 A CB 0.221 19.352 19.000 0.218 0.000 1.033 107 A HN 0.659 nan 8.150 nan 0.000 0.488 108 T N -1.445 113.225 114.554 0.193 0.000 2.907 108 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 108 T C 0.760 175.551 174.700 0.151 0.000 1.066 108 T CA 0.362 62.536 62.100 0.124 0.000 1.012 108 T CB 1.054 69.982 68.868 0.101 0.000 1.184 108 T HN 2.572 nan 8.240 nan 0.000 0.522 109 G N 1.376 110.215 108.800 0.065 0.000 2.583 109 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 109 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 109 G C 0.295 175.175 174.900 -0.033 0.000 1.203 109 G CA 0.589 45.702 45.100 0.021 0.000 0.987 109 G HN 0.842 nan 8.290 nan 0.000 0.554 110 D N 0.495 120.807 120.400 -0.147 0.000 2.349 110 D HA 0.134 4.774 4.640 -0.000 0.000 0.224 110 D C 1.845 177.981 176.300 -0.274 0.000 1.029 110 D CA 0.625 54.479 54.000 -0.243 0.000 0.879 110 D CB -0.084 40.505 40.800 -0.352 0.000 0.906 110 D HN 0.270 nan 8.370 nan 0.000 0.528 111 F N 0.812 120.808 119.950 0.077 0.000 2.765 111 F HA 0.029 4.556 4.527 -0.001 0.000 0.302 111 F C 1.250 177.058 175.800 0.014 0.000 1.111 111 F CA -0.444 57.611 58.000 0.091 0.000 1.359 111 F CB -0.452 38.696 39.000 0.248 0.000 1.097 111 F HN -0.245 nan 8.300 nan 0.000 0.577 112 V N -1.229 118.720 119.914 0.058 0.000 2.872 112 V HA 0.020 4.140 4.120 -0.000 0.000 0.307 112 V C 0.768 176.765 176.094 -0.162 0.000 1.072 112 V CA -0.752 61.447 62.300 -0.169 0.000 1.148 112 V CB 0.156 31.727 31.823 -0.420 0.000 0.954 112 V HN 0.637 nan 8.190 nan 0.000 0.490 113 H N 0.416 119.523 119.070 0.062 0.000 2.903 113 H HA -0.125 4.431 4.556 0.000 0.000 0.285 113 H C -0.457 174.893 175.328 0.037 0.000 1.231 113 H CA 0.971 57.043 56.048 0.040 0.000 1.135 113 H CB -1.686 28.093 29.762 0.029 0.000 1.328 113 H HN 0.678 nan 8.280 nan 0.000 0.388 114 L N 0.275 121.567 121.223 0.115 0.000 2.362 114 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 114 L C 0.780 177.663 176.870 0.022 0.000 1.002 114 L CA -1.253 53.629 54.840 0.070 0.000 0.818 114 L CB 2.541 44.642 42.059 0.071 0.000 1.298 114 L HN 0.030 nan 8.230 nan 0.000 0.420 115 V N -0.829 119.089 119.914 0.006 0.000 2.975 115 V HA 1.071 5.191 4.120 -0.000 0.000 0.318 115 V C 0.025 176.088 176.094 -0.052 0.000 1.077 115 V CA -0.317 61.973 62.300 -0.016 0.000 1.000 115 V CB 1.578 33.402 31.823 0.001 0.000 1.066 115 V HN 0.858 nan 8.190 nan 0.000 0.452 116 G N 1.607 110.370 108.800 -0.062 0.000 2.632 116 G HA2 0.696 4.655 3.960 -0.000 0.000 0.292 116 G HA3 0.696 4.655 3.960 -0.000 0.000 0.292 116 G C -1.461 173.419 174.900 -0.034 0.000 1.465 116 G CA -0.570 44.487 45.100 -0.072 0.000 0.824 116 G HN 1.285 nan 8.290 nan 0.000 0.509 117 K N -0.759 119.622 120.400 -0.032 0.000 2.555 117 K HA 0.904 5.224 4.320 -0.000 0.000 0.279 117 K C -0.283 176.194 176.600 -0.205 0.000 0.986 117 K CA -0.613 55.617 56.287 -0.094 0.000 0.880 117 K CB 2.120 34.560 32.500 -0.101 0.000 1.474 117 K HN 1.769 nan 8.250 nan 0.000 0.433 118 G N 0.443 108.830 108.800 -0.688 0.000 2.427 118 G HA2 0.459 4.419 3.960 -0.000 0.000 0.306 118 G HA3 0.459 4.419 3.960 -0.000 0.000 0.306 118 G C -1.910 172.230 174.900 -1.266 0.000 1.280 118 G CA -0.614 43.984 45.100 -0.836 0.000 0.837 118 G HN 1.055 nan 8.290 nan 0.000 0.482 119 H N -1.766 116.917 119.070 -0.645 0.000 3.017 119 H HA 0.769 5.325 4.556 -0.001 0.000 0.346 119 H C -1.819 173.779 175.328 0.450 0.000 1.286 119 H CA -1.007 54.921 56.048 -0.200 0.000 1.120 119 H CB 1.923 31.603 29.762 -0.138 0.000 1.860 119 H HN 1.153 nan 8.280 nan 0.000 0.542 120 F N -0.173 120.119 119.950 0.571 0.000 2.613 120 F HA 0.703 5.230 4.527 -0.001 0.000 0.314 120 F C -2.043 173.994 175.800 0.395 0.000 1.075 120 F CA -1.116 57.190 58.000 0.510 0.000 0.945 120 F CB 1.478 40.885 39.000 0.679 0.000 1.310 120 F HN 0.344 nan 8.300 nan 0.000 0.467 121 V N 2.275 122.554 119.914 0.608 0.000 2.623 121 V HA 0.501 4.620 4.120 -0.000 0.000 0.304 121 V C -0.266 176.040 176.094 0.353 0.000 1.054 121 V CA -0.665 61.887 62.300 0.421 0.000 0.882 121 V CB 1.530 33.498 31.823 0.242 0.000 1.002 121 V HN 1.131 nan 8.190 nan 0.000 0.424 122 S N 2.878 118.797 115.700 0.365 0.000 2.579 122 S HA 0.355 4.825 4.470 -0.000 0.000 0.275 122 S C 0.797 175.457 174.600 0.101 0.000 1.345 122 S CA 0.427 58.738 58.200 0.185 0.000 1.031 122 S CB 1.446 64.791 63.200 0.241 0.000 0.892 122 S HN 1.022 nan 8.310 nan 0.000 0.529 123 T N -0.112 114.458 114.554 0.027 0.000 3.422 123 T HA 0.457 4.807 4.350 -0.000 0.000 0.192 123 T C 0.030 174.740 174.700 0.017 0.000 0.857 123 T CA 0.145 62.254 62.100 0.016 0.000 1.400 123 T CB -0.610 68.249 68.868 -0.015 0.000 1.864 123 T HN 0.943 nan 8.240 nan 0.000 0.415 124 E N 0.076 120.274 120.200 -0.003 0.000 2.430 124 E HA 0.465 4.815 4.350 -0.000 0.000 0.279 124 E C -1.210 175.382 176.600 -0.014 0.000 1.003 124 E CA -1.193 55.205 56.400 -0.002 0.000 0.801 124 E CB 0.700 30.399 29.700 -0.001 0.000 1.313 124 E HN 0.222 nan 8.360 nan 0.000 0.459 125 N N -0.008 118.683 118.700 -0.015 0.000 2.735 125 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 125 N C 0.743 176.245 175.510 -0.012 0.000 1.083 125 N CA 1.641 54.681 53.050 -0.017 0.000 0.703 125 N CB -1.416 37.064 38.487 -0.012 0.000 1.005 125 N HN 1.206 nan 8.380 nan 0.000 0.550 126 G N -1.137 107.655 108.800 -0.013 0.000 2.162 126 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 126 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 126 G C -0.057 174.852 174.900 0.015 0.000 0.976 126 G CA 0.739 45.849 45.100 0.018 0.000 0.655 126 G HN 0.570 nan 8.290 nan 0.000 0.533 127 Q N -0.369 119.403 119.800 -0.046 0.000 2.205 127 Q HA 0.773 5.113 4.340 -0.000 0.000 0.249 127 Q C 0.053 175.892 176.000 -0.269 0.000 0.948 127 Q CA 0.037 55.753 55.803 -0.145 0.000 0.895 127 Q CB 1.990 30.668 28.738 -0.100 0.000 1.249 127 Q HN 0.998 nan 8.270 nan 0.000 0.458 128 A N 1.829 124.308 122.820 -0.568 0.000 2.574 128 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 128 A C -1.470 175.832 177.584 -0.471 0.000 1.062 128 A CA -0.912 50.770 52.037 -0.592 0.000 0.686 128 A CB 1.378 19.754 19.000 -1.039 0.000 1.285 128 A HN 0.675 nan 8.150 nan 0.000 0.403 129 N N 0.935 119.545 118.700 -0.150 0.000 2.456 129 N HA 0.625 5.365 4.740 -0.000 0.000 0.288 129 N C -1.103 174.476 175.510 0.115 0.000 1.059 129 N CA 0.169 53.179 53.050 -0.067 0.000 0.946 129 N CB 1.276 39.747 38.487 -0.027 0.000 1.150 129 N HN 0.671 nan 8.380 nan 0.000 0.479 130 Y N -0.985 119.390 120.300 0.125 0.000 2.602 130 Y HA 0.609 5.159 4.550 -0.001 0.000 0.342 130 Y C -0.610 175.337 175.900 0.079 0.000 1.029 130 Y CA -1.146 57.098 58.100 0.239 0.000 1.080 130 Y CB 1.344 40.107 38.460 0.505 0.000 1.284 130 Y HN 0.380 nan 8.280 nan 0.000 0.485 131 Q N 2.721 122.565 119.800 0.073 0.000 2.347 131 Q HA 0.691 5.031 4.340 -0.000 0.000 0.271 131 Q C -2.167 173.945 176.000 0.187 0.000 1.064 131 Q CA -0.991 54.809 55.803 -0.004 0.000 0.800 131 Q CB 2.774 31.367 28.738 -0.241 0.000 1.304 131 Q HN 0.959 nan 8.270 nan 0.000 0.438 132 I N 2.017 122.744 120.570 0.261 0.000 2.619 132 I HA 0.489 4.658 4.170 -0.000 0.000 0.292 132 I C -1.507 174.671 176.117 0.102 0.000 1.100 132 I CA -0.341 61.093 61.300 0.225 0.000 1.043 132 I CB 2.582 40.763 38.000 0.300 0.000 1.239 132 I HN 0.601 nan 8.210 nan 0.000 0.420 133 T N 7.787 122.367 114.554 0.044 0.000 2.786 133 T HA 0.539 4.889 4.350 -0.000 0.000 0.283 133 T C -0.507 174.186 174.700 -0.010 0.000 0.992 133 T CA -0.391 61.721 62.100 0.020 0.000 0.954 133 T CB 1.051 69.926 68.868 0.013 0.000 0.934 133 T HN 0.314 nan 8.240 nan 0.000 0.440 134 L N 3.271 124.488 121.223 -0.010 0.000 2.317 134 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 134 L C 0.045 176.918 176.870 0.005 0.000 1.024 134 L CA -0.756 54.068 54.840 -0.027 0.000 0.810 134 L CB 1.743 43.789 42.059 -0.022 0.000 1.240 134 L HN 0.517 nan 8.230 nan 0.000 0.427 135 Q N 1.876 121.679 119.800 0.004 0.000 2.389 135 Q HA 0.239 4.578 4.340 -0.000 0.000 0.277 135 Q C -1.526 174.490 176.000 0.027 0.000 1.082 135 Q CA -0.953 54.859 55.803 0.016 0.000 0.810 135 Q CB 2.557 31.300 28.738 0.008 0.000 1.374 135 Q HN 0.697 nan 8.270 nan 0.000 0.422 136 D N 2.077 122.496 120.400 0.032 0.000 2.443 136 D HA 0.389 5.029 4.640 -0.000 0.000 0.239 136 D C 0.268 176.591 176.300 0.038 0.000 1.136 136 D CA 1.035 55.061 54.000 0.042 0.000 0.879 136 D CB 0.508 41.328 40.800 0.034 0.000 1.195 136 D HN 1.039 nan 8.370 nan 0.000 0.443 137 S N 0.000 115.734 115.700 0.057 0.000 2.498 137 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 137 S CA 0.000 58.228 58.200 0.047 0.000 1.107 137 S CB 0.000 63.206 63.200 0.009 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517