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 2wqa_1_F DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSC RLLNLDGTCA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYcDG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.019 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 R N 2.340 122.855 120.500 0.025 0.000 2.401 2 R HA 0.094 4.434 4.340 -0.001 0.000 0.299 2 R C -0.379 175.952 176.300 0.051 0.000 1.064 2 R CA -0.052 56.070 56.100 0.037 0.000 1.000 2 R CB 0.363 30.685 30.300 0.037 0.000 0.973 2 R HN 0.049 nan 8.270 nan 0.000 0.438 3 D N 3.603 124.037 120.400 0.058 0.000 2.371 3 D HA 0.017 4.657 4.640 -0.001 0.000 0.256 3 D C -0.517 175.849 176.300 0.110 0.000 1.193 3 D CA -0.237 53.796 54.000 0.056 0.000 0.881 3 D CB 0.728 41.553 40.800 0.040 0.000 1.143 3 D HN 0.539 nan 8.370 nan 0.000 0.473 4 c N 5.067 123.711 118.600 0.074 0.000 2.863 4 c HA 0.275 4.845 4.570 -0.001 0.000 0.284 4 c C 0.645 174.677 174.090 -0.096 0.000 1.426 4 c CA -0.460 55.946 56.329 0.129 0.000 1.782 4 c CB -1.058 41.530 42.510 0.129 0.000 2.554 4 c HN 0.431 nan 8.230 nan 0.000 0.566 5 R N 0.915 121.281 120.500 -0.223 0.000 2.298 5 R HA 0.196 4.535 4.340 -0.001 0.000 0.310 5 R C 1.520 177.376 176.300 -0.740 0.000 1.068 5 R CA -0.092 55.814 56.100 -0.324 0.000 0.957 5 R CB 0.960 31.151 30.300 -0.182 0.000 1.003 5 R HN 0.336 nan 8.270 nan 0.000 0.454 6 V N 0.977 120.495 119.914 -0.660 0.000 2.453 6 V HA -0.257 3.863 4.120 -0.001 0.000 0.252 6 V C 1.792 177.668 176.094 -0.364 0.000 1.068 6 V CA 2.290 64.109 62.300 -0.802 0.000 1.070 6 V CB -0.378 31.354 31.823 -0.152 0.000 0.664 6 V HN 0.854 nan 8.190 nan 0.000 0.461 7 S N 1.425 117.017 115.700 -0.180 0.000 2.515 7 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 7 S C 1.903 176.435 174.600 -0.113 0.000 0.987 7 S CA 1.166 59.328 58.200 -0.064 0.000 0.936 7 S CB -0.635 62.542 63.200 -0.039 0.000 0.766 7 S HN 1.113 nan 8.310 nan 0.000 0.528 8 S N 0.226 115.812 115.700 -0.190 0.000 2.548 8 S HA 0.301 4.771 4.470 -0.001 0.000 0.215 8 S C 0.211 174.849 174.600 0.064 0.000 0.976 8 S CA -0.851 57.300 58.200 -0.081 0.000 0.908 8 S CB -0.791 62.365 63.200 -0.073 0.000 0.781 8 S HN 0.511 nan 8.310 nan 0.000 0.519 9 F N 3.064 123.006 119.950 -0.013 0.000 2.504 9 F HA 0.293 4.819 4.527 -0.001 0.000 0.369 9 F C 1.251 176.996 175.800 -0.091 0.000 1.082 9 F CA -1.103 56.872 58.000 -0.042 0.000 1.216 9 F CB 0.560 39.553 39.000 -0.010 0.000 1.108 9 F HN -0.078 nan 8.300 nan 0.000 0.554 10 R N 2.931 123.496 120.500 0.109 0.000 2.449 10 R HA 0.239 4.579 4.340 -0.001 0.000 0.296 10 R C -0.240 176.037 176.300 -0.038 0.000 1.047 10 R CA -0.330 55.770 56.100 0.001 0.000 1.018 10 R CB 0.844 31.141 30.300 -0.005 0.000 0.962 10 R HN 0.544 nan 8.270 nan 0.000 0.428 11 V N 0.047 119.900 119.914 -0.102 0.000 3.193 11 V HA 0.446 4.565 4.120 -0.001 0.000 0.320 11 V C -0.100 175.942 176.094 -0.088 0.000 1.112 11 V CA -1.287 60.937 62.300 -0.127 0.000 1.026 11 V CB 1.494 33.156 31.823 -0.269 0.000 1.128 11 V HN 0.526 nan 8.190 nan 0.000 0.452 12 K N 1.436 121.788 120.400 -0.080 0.000 2.472 12 K HA 0.062 4.381 4.320 -0.001 0.000 0.280 12 K C 0.147 176.763 176.600 0.026 0.000 1.028 12 K CA 0.688 56.971 56.287 -0.008 0.000 1.045 12 K CB -0.023 32.499 32.500 0.036 0.000 0.902 12 K HN 0.934 nan 8.250 nan 0.000 0.478 13 E N 3.947 124.172 120.200 0.041 0.000 2.344 13 E HA -0.040 4.310 4.350 -0.001 0.000 0.270 13 E C -0.701 175.957 176.600 0.097 0.000 1.021 13 E CA 0.181 56.609 56.400 0.046 0.000 0.887 13 E CB 0.088 29.809 29.700 0.034 0.000 0.997 13 E HN 0.746 nan 8.360 nan 0.000 0.429 14 N N 2.825 121.573 118.700 0.080 0.000 2.686 14 N HA -0.286 4.453 4.740 -0.001 0.000 0.261 14 N C -0.861 174.746 175.510 0.162 0.000 1.001 14 N CA 0.312 53.418 53.050 0.093 0.000 0.764 14 N CB -1.093 37.427 38.487 0.055 0.000 0.898 14 N HN 0.377 nan 8.380 nan 0.000 0.544 15 F N 1.533 121.521 119.950 0.064 0.000 2.608 15 F HA 0.036 4.562 4.527 -0.001 0.000 0.380 15 F C 0.714 176.609 175.800 0.158 0.000 1.083 15 F CA -0.228 57.854 58.000 0.137 0.000 1.266 15 F CB 0.483 39.511 39.000 0.047 0.000 1.076 15 F HN 0.145 nan 8.300 nan 0.000 0.574 16 D N 6.571 126.612 120.400 -0.598 0.000 2.427 16 D HA 0.137 4.777 4.640 -0.001 0.000 0.226 16 D C 0.516 176.368 176.300 -0.746 0.000 1.076 16 D CA -0.311 53.364 54.000 -0.541 0.000 0.849 16 D CB 1.176 41.674 40.800 -0.505 0.000 1.052 16 D HN 0.696 nan 8.370 nan 0.000 0.515 17 K N 2.076 122.212 120.400 -0.441 0.000 2.147 17 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 17 K C 1.708 178.281 176.600 -0.045 0.000 1.049 17 K CA 1.164 57.349 56.287 -0.171 0.000 0.936 17 K CB 0.179 32.720 32.500 0.069 0.000 0.722 17 K HN 0.365 nan 8.250 nan 0.000 0.446 18 A N 1.817 124.574 122.820 -0.105 0.000 1.872 18 A HA -0.108 4.212 4.320 -0.001 0.000 0.214 18 A C 2.019 179.551 177.584 -0.087 0.000 1.187 18 A CA 0.908 52.906 52.037 -0.065 0.000 0.614 18 A CB -0.292 18.660 19.000 -0.080 0.000 0.826 18 A HN 0.187 nan 8.150 nan 0.000 0.442 19 R N -1.931 118.435 120.500 -0.223 0.000 2.193 19 R HA -0.057 4.283 4.340 -0.001 0.000 0.229 19 R C 1.535 177.870 176.300 0.059 0.000 1.110 19 R CA 1.227 57.167 56.100 -0.267 0.000 0.988 19 R CB -0.379 29.453 30.300 -0.780 0.000 0.871 19 R HN 0.529 nan 8.270 nan 0.000 0.458 20 F N 1.735 121.715 119.950 0.050 0.000 2.748 20 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 20 F C 1.175 177.122 175.800 0.246 0.000 1.154 20 F CA -0.128 58.057 58.000 0.307 0.000 1.446 20 F CB 0.062 39.205 39.000 0.239 0.000 1.112 20 F HN -0.116 nan 8.300 nan 0.000 0.584 21 S N -0.371 115.407 115.700 0.130 0.000 2.634 21 S HA 0.655 5.125 4.470 -0.001 0.000 0.261 21 S C 0.674 175.234 174.600 -0.067 0.000 1.271 21 S CA -0.084 58.179 58.200 0.104 0.000 0.985 21 S CB 0.848 64.102 63.200 0.089 0.000 0.968 21 S HN 0.875 nan 8.310 nan 0.000 0.568 22 G N 0.038 108.820 108.800 -0.030 0.000 2.482 22 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.214 22 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.214 22 G C -0.450 174.325 174.900 -0.208 0.000 1.271 22 G CA -0.342 44.669 45.100 -0.149 0.000 0.944 22 G HN 1.258 nan 8.290 nan 0.000 0.568 23 T N 0.555 114.901 114.554 -0.347 0.000 2.799 23 T HA 0.562 4.911 4.350 -0.001 0.000 0.286 23 T C -0.857 173.517 174.700 -0.543 0.000 0.973 23 T CA 0.328 62.216 62.100 -0.353 0.000 1.035 23 T CB 1.099 69.776 68.868 -0.319 0.000 0.932 23 T HN 0.519 nan 8.240 nan 0.000 0.469 24 W N 2.110 123.213 121.300 -0.328 0.000 2.683 24 W HA 0.497 5.156 4.660 -0.001 0.000 0.329 24 W C -0.996 175.432 176.519 -0.153 0.000 1.037 24 W CA -1.085 56.110 57.345 -0.251 0.000 1.232 24 W CB 1.121 30.259 29.460 -0.536 0.000 1.390 24 W HN 0.635 nan 8.180 nan 0.000 0.465 25 Y N 2.214 122.742 120.300 0.381 0.000 2.308 25 Y HA 0.525 5.075 4.550 -0.001 0.000 0.329 25 Y C 0.752 176.998 175.900 0.576 0.000 1.111 25 Y CA -1.017 57.286 58.100 0.339 0.000 1.179 25 Y CB 1.015 39.500 38.460 0.041 0.000 1.201 25 Y HN 0.454 nan 8.280 nan 0.000 0.483 26 A N 3.841 127.102 122.820 0.735 0.000 2.354 26 A HA 0.344 4.664 4.320 -0.001 0.000 0.281 26 A C 0.496 178.381 177.584 0.501 0.000 1.174 26 A CA -0.381 51.993 52.037 0.561 0.000 0.828 26 A CB 0.332 19.626 19.000 0.490 0.000 1.099 26 A HN 1.005 nan 8.150 nan 0.000 0.516 27 M N 1.971 121.766 119.600 0.325 0.000 2.571 27 M HA 0.411 4.891 4.480 -0.001 0.000 0.259 27 M C 0.514 176.914 176.300 0.166 0.000 1.205 27 M CA 1.442 56.901 55.300 0.265 0.000 1.138 27 M CB 0.440 33.166 32.600 0.210 0.000 1.329 27 M HN 0.856 nan 8.290 nan 0.000 0.503 28 A N -0.299 122.598 122.820 0.128 0.000 2.594 28 A HA 0.711 5.031 4.320 -0.001 0.000 0.295 28 A C -1.258 176.393 177.584 0.112 0.000 1.071 28 A CA -0.787 51.317 52.037 0.111 0.000 0.685 28 A CB 1.424 20.465 19.000 0.069 0.000 1.285 28 A HN 0.052 nan 8.150 nan 0.000 0.405 29 K N 1.250 121.671 120.400 0.035 0.000 2.501 29 K HA 0.363 4.683 4.320 -0.001 0.000 0.252 29 K C -1.426 174.986 176.600 -0.314 0.000 0.934 29 K CA -0.660 55.459 56.287 -0.279 0.000 0.797 29 K CB 1.719 33.905 32.500 -0.523 0.000 1.270 29 K HN 0.597 nan 8.250 nan 0.000 0.431 30 K N 4.226 124.266 120.400 -0.599 0.000 2.264 30 K HA 0.134 4.454 4.320 -0.001 0.000 0.277 30 K C -0.980 175.389 176.600 -0.385 0.000 1.067 30 K CA -0.229 55.683 56.287 -0.625 0.000 0.900 30 K CB 0.617 32.544 32.500 -0.954 0.000 1.124 30 K HN 0.647 nan 8.250 nan 0.000 0.469 31 D N 5.939 126.176 120.400 -0.273 0.000 2.414 31 D HA 0.133 4.773 4.640 -0.001 0.000 0.242 31 D C -1.946 174.275 176.300 -0.131 0.000 1.129 31 D CA -0.821 53.059 54.000 -0.200 0.000 0.885 31 D CB 1.009 41.720 40.800 -0.150 0.000 1.198 31 D HN 0.401 nan 8.370 nan 0.000 0.437 32 P HA 0.147 nan 4.420 nan 0.000 0.281 32 P C -0.497 176.781 177.300 -0.037 0.000 1.281 32 P CA -0.570 62.513 63.100 -0.029 0.000 0.811 32 P CB 0.846 32.574 31.700 0.047 0.000 1.154 33 E N -1.116 119.072 120.200 -0.021 0.000 2.415 33 E HA 0.321 4.671 4.350 -0.001 0.000 0.262 33 E C 0.446 177.041 176.600 -0.008 0.000 1.038 33 E CA -0.370 56.020 56.400 -0.016 0.000 0.921 33 E CB -0.762 28.932 29.700 -0.010 0.000 0.950 33 E HN 0.766 nan 8.360 nan 0.000 0.438 34 G N 2.400 111.198 108.800 -0.002 0.000 2.353 34 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.294 34 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.294 34 G C -0.154 174.758 174.900 0.019 0.000 1.077 34 G CA 0.215 45.322 45.100 0.012 0.000 1.098 34 G HN 0.696 nan 8.290 nan 0.000 0.511 35 L N -1.384 119.845 121.223 0.009 0.000 2.439 35 L HA 0.867 5.207 4.340 -0.001 0.000 0.269 35 L C 0.948 177.870 176.870 0.087 0.000 1.179 35 L CA -0.364 54.477 54.840 0.001 0.000 0.828 35 L CB 0.620 42.650 42.059 -0.048 0.000 1.106 35 L HN 0.158 nan 8.230 nan 0.000 0.467 36 F N 2.159 122.037 119.950 -0.119 0.000 2.282 36 F HA 0.476 5.003 4.527 -0.001 0.000 0.255 36 F C 0.387 176.132 175.800 -0.092 0.000 0.959 36 F CA -0.105 57.836 58.000 -0.098 0.000 1.170 36 F CB 0.136 39.076 39.000 -0.099 0.000 1.376 36 F HN 0.331 nan 8.300 nan 0.000 0.709 37 L N 2.637 123.716 121.223 -0.240 0.000 2.418 37 L HA 0.088 4.427 4.340 -0.001 0.000 0.274 37 L C 1.052 177.821 176.870 -0.169 0.000 1.135 37 L CA -0.163 54.513 54.840 -0.272 0.000 0.870 37 L CB 0.761 42.806 42.059 -0.023 0.000 1.154 37 L HN 0.407 nan 8.230 nan 0.000 0.462 38 Q N 2.043 121.717 119.800 -0.209 0.000 2.141 38 Q HA 0.052 4.392 4.340 -0.001 0.000 0.194 38 Q C -0.102 175.816 176.000 -0.137 0.000 0.975 38 Q CA 0.988 56.690 55.803 -0.169 0.000 0.834 38 Q CB 0.451 29.065 28.738 -0.207 0.000 0.916 38 Q HN 0.904 nan 8.270 nan 0.000 0.484 39 D N -2.646 117.657 120.400 -0.161 0.000 2.838 39 D HA 0.117 4.757 4.640 -0.001 0.000 0.334 39 D C -0.650 175.543 176.300 -0.179 0.000 1.315 39 D CA -0.647 53.253 54.000 -0.167 0.000 0.917 39 D CB -0.082 40.610 40.800 -0.180 0.000 1.435 39 D HN 0.049 nan 8.370 nan 0.000 0.517 40 N N -0.846 117.683 118.700 -0.285 0.000 2.721 40 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 40 N C -0.675 174.844 175.510 0.015 0.000 1.072 40 N CA 0.542 53.487 53.050 -0.175 0.000 0.710 40 N CB -1.169 37.323 38.487 0.009 0.000 0.993 40 N HN 0.433 nan 8.380 nan 0.000 0.547 41 I N 0.939 121.535 120.570 0.044 0.000 2.325 41 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 41 I C 0.420 176.741 176.117 0.339 0.000 1.019 41 I CA -0.483 60.927 61.300 0.183 0.000 1.302 41 I CB 1.509 39.629 38.000 0.200 0.000 1.401 41 I HN -0.250 nan 8.210 nan 0.000 0.485 42 V N 5.644 125.666 119.914 0.181 0.000 2.623 42 V HA 0.709 4.828 4.120 -0.001 0.000 0.304 42 V C -0.065 176.017 176.094 -0.019 0.000 1.054 42 V CA -0.563 61.768 62.300 0.052 0.000 0.882 42 V CB 1.764 33.543 31.823 -0.074 0.000 1.002 42 V HN 0.827 nan 8.190 nan 0.000 0.424 43 A N 3.337 126.139 122.820 -0.029 0.000 2.340 43 A HA 0.921 5.241 4.320 -0.001 0.000 0.331 43 A C -0.678 176.886 177.584 -0.034 0.000 1.140 43 A CA -0.572 51.437 52.037 -0.047 0.000 0.801 43 A CB 1.583 20.581 19.000 -0.005 0.000 1.234 43 A HN 0.801 nan 8.150 nan 0.000 0.469 44 E N 0.986 121.136 120.200 -0.084 0.000 2.182 44 E HA 0.568 4.917 4.350 -0.001 0.000 0.258 44 E C -1.823 174.747 176.600 -0.050 0.000 0.879 44 E CA -0.118 56.258 56.400 -0.038 0.000 0.754 44 E CB 0.479 30.131 29.700 -0.079 0.000 1.162 44 E HN 0.418 nan 8.360 nan 0.000 0.419 45 F N 2.321 122.260 119.950 -0.018 0.000 2.404 45 F HA 0.507 5.034 4.527 -0.001 0.000 0.339 45 F C 0.465 176.281 175.800 0.026 0.000 1.105 45 F CA -0.104 57.921 58.000 0.043 0.000 1.087 45 F CB 1.576 40.661 39.000 0.143 0.000 1.143 45 F HN 0.328 nan 8.300 nan 0.000 0.491 46 S N 1.367 117.163 115.700 0.160 0.000 2.704 46 S HA 0.828 5.297 4.470 -0.001 0.000 0.296 46 S C -1.181 173.485 174.600 0.110 0.000 1.138 46 S CA -0.927 57.333 58.200 0.101 0.000 0.875 46 S CB 2.238 65.463 63.200 0.041 0.000 1.151 46 S HN 0.253 nan 8.310 nan 0.000 0.500 47 V N 1.272 121.232 119.914 0.077 0.000 2.638 47 V HA 0.446 4.565 4.120 -0.001 0.000 0.306 47 V C -0.525 175.601 176.094 0.053 0.000 1.052 47 V CA -0.808 61.535 62.300 0.071 0.000 0.885 47 V CB 1.960 33.820 31.823 0.061 0.000 0.999 47 V HN 0.839 nan 8.190 nan 0.000 0.424 48 D N 1.978 122.412 120.400 0.057 0.000 2.383 48 D HA 0.175 4.815 4.640 -0.001 0.000 0.248 48 D C 1.193 177.517 176.300 0.041 0.000 1.170 48 D CA -0.296 53.733 54.000 0.047 0.000 0.977 48 D CB 1.299 42.131 40.800 0.053 0.000 1.120 48 D HN 0.570 nan 8.370 nan 0.000 0.481 49 E N 0.024 120.245 120.200 0.035 0.000 2.086 49 E HA -0.225 4.124 4.350 -0.001 0.000 0.205 49 E C 1.652 178.273 176.600 0.035 0.000 1.027 49 E CA 1.502 57.920 56.400 0.030 0.000 0.830 49 E CB -0.666 29.050 29.700 0.027 0.000 0.751 49 E HN 0.529 nan 8.360 nan 0.000 0.456 50 T N -1.393 113.187 114.554 0.042 0.000 3.051 50 T HA -0.004 4.346 4.350 -0.001 0.000 0.269 50 T C 1.243 175.978 174.700 0.058 0.000 1.127 50 T CA 1.777 63.906 62.100 0.049 0.000 1.107 50 T CB -0.241 68.659 68.868 0.054 0.000 0.898 50 T HN 0.432 nan 8.240 nan 0.000 0.517 51 G N 0.312 109.149 108.800 0.060 0.000 2.176 51 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.232 51 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.232 51 G C -0.116 174.843 174.900 0.099 0.000 0.986 51 G CA 0.213 45.355 45.100 0.071 0.000 0.643 51 G HN 0.692 nan 8.290 nan 0.000 0.522 52 Q N 0.196 120.056 119.800 0.101 0.000 2.293 52 Q HA 0.611 4.951 4.340 -0.001 0.000 0.251 52 Q C 0.446 176.519 176.000 0.120 0.000 0.930 52 Q CA -0.453 55.426 55.803 0.128 0.000 0.893 52 Q CB 0.647 29.456 28.738 0.119 0.000 1.215 52 Q HN 0.499 nan 8.270 nan 0.000 0.425 53 M N 2.300 121.978 119.600 0.130 0.000 2.249 53 M HA 0.255 4.734 4.480 -0.001 0.000 0.351 53 M C -0.649 175.796 176.300 0.242 0.000 1.180 53 M CA 0.076 55.438 55.300 0.103 0.000 1.127 53 M CB 1.024 33.550 32.600 -0.123 0.000 1.546 53 M HN 0.764 nan 8.290 nan 0.000 0.461 54 S N 3.105 118.922 115.700 0.195 0.000 2.685 54 S HA 1.011 5.481 4.470 -0.001 0.000 0.282 54 S C -1.257 173.350 174.600 0.012 0.000 1.159 54 S CA -0.504 57.794 58.200 0.164 0.000 0.833 54 S CB 1.916 65.124 63.200 0.013 0.000 1.151 54 S HN 1.039 nan 8.310 nan 0.000 0.485 55 A N 0.109 122.827 122.820 -0.170 0.000 2.588 55 A HA 0.897 5.217 4.320 -0.001 0.000 0.290 55 A C -0.699 176.683 177.584 -0.338 0.000 1.136 55 A CA -0.732 51.055 52.037 -0.417 0.000 0.681 55 A CB 1.270 19.681 19.000 -0.982 0.000 1.282 55 A HN 0.938 nan 8.150 nan 0.000 0.421 56 T N -0.245 114.121 114.554 -0.313 0.000 2.896 56 T HA 0.828 5.178 4.350 -0.001 0.000 0.297 56 T C -0.750 173.834 174.700 -0.194 0.000 1.108 56 T CA 0.336 62.307 62.100 -0.215 0.000 1.004 56 T CB 1.764 70.546 68.868 -0.143 0.000 1.159 56 T HN 2.009 nan 8.240 nan 0.000 0.499 57 A N 2.093 124.831 122.820 -0.137 0.000 2.574 57 A HA 0.803 5.123 4.320 -0.001 0.000 0.297 57 A C -1.371 176.181 177.584 -0.053 0.000 1.062 57 A CA -0.773 51.209 52.037 -0.091 0.000 0.686 57 A CB 1.654 20.598 19.000 -0.093 0.000 1.285 57 A HN 0.661 nan 8.150 nan 0.000 0.403 58 K N -0.030 120.356 120.400 -0.024 0.000 2.259 58 K HA 0.767 5.086 4.320 -0.001 0.000 0.249 58 K C -0.159 176.442 176.600 0.003 0.000 0.942 58 K CA 0.009 56.293 56.287 -0.006 0.000 0.816 58 K CB 2.280 34.789 32.500 0.016 0.000 1.155 58 K HN 1.442 nan 8.250 nan 0.000 0.428 59 G N 1.488 110.274 108.800 -0.022 0.000 2.519 59 G HA2 0.194 4.154 3.960 -0.001 0.000 0.292 59 G HA3 0.194 4.154 3.960 -0.001 0.000 0.292 59 G C -1.833 172.999 174.900 -0.113 0.000 1.507 59 G CA -0.890 44.178 45.100 -0.055 0.000 0.806 59 G HN 0.482 nan 8.290 nan 0.000 0.523 60 R N 0.384 120.793 120.500 -0.150 0.000 2.298 60 R HA 0.561 4.901 4.340 -0.001 0.000 0.310 60 R C -0.631 175.471 176.300 -0.330 0.000 1.068 60 R CA -0.255 55.700 56.100 -0.243 0.000 0.957 60 R CB 1.041 31.102 30.300 -0.399 0.000 1.003 60 R HN 0.282 nan 8.270 nan 0.000 0.454 61 V N 5.527 125.221 119.914 -0.367 0.000 2.555 61 V HA 0.389 4.509 4.120 -0.001 0.000 0.302 61 V C -0.050 175.857 176.094 -0.313 0.000 1.038 61 V CA -0.887 61.149 62.300 -0.440 0.000 0.887 61 V CB 1.631 33.072 31.823 -0.637 0.000 0.991 61 V HN 0.725 nan 8.190 nan 0.000 0.434 62 R N 5.822 126.187 120.500 -0.225 0.000 2.229 62 R HA 0.616 4.956 4.340 -0.001 0.000 0.328 62 R C -1.733 174.537 176.300 -0.051 0.000 1.009 62 R CA -0.355 55.670 56.100 -0.126 0.000 0.864 62 R CB 0.874 31.125 30.300 -0.082 0.000 1.085 62 R HN 0.691 nan 8.270 nan 0.000 0.453 63 L N 4.357 125.581 121.223 0.002 0.000 2.334 63 L HA 0.389 4.729 4.340 -0.001 0.000 0.270 63 L C 0.392 177.411 176.870 0.249 0.000 1.018 63 L CA -1.124 53.799 54.840 0.139 0.000 0.811 63 L CB 0.993 43.147 42.059 0.159 0.000 1.271 63 L HN 0.496 nan 8.230 nan 0.000 0.443 64 L N 0.976 122.346 121.223 0.244 0.000 6.780 64 L HA -0.414 3.926 4.340 -0.001 0.000 0.053 64 L C 1.344 178.297 176.870 0.138 0.000 1.778 64 L CA 1.798 56.757 54.840 0.199 0.000 1.657 64 L CB -1.513 40.688 42.059 0.236 0.000 2.738 64 L HN 0.820 nan 8.230 nan 0.000 1.065 65 N N 0.308 119.081 118.700 0.122 0.000 2.081 65 N HA -0.057 4.683 4.740 -0.001 0.000 0.191 65 N C 0.524 176.091 175.510 0.096 0.000 1.053 65 N CA 1.507 54.610 53.050 0.088 0.000 0.846 65 N CB -0.124 38.404 38.487 0.068 0.000 1.032 65 N HN 0.789 nan 8.380 nan 0.000 0.431 66 N N -0.650 118.128 118.700 0.130 0.000 2.651 66 N HA -0.009 4.731 4.740 -0.001 0.000 0.277 66 N C -1.928 173.720 175.510 0.231 0.000 1.787 66 N CA -0.402 52.727 53.050 0.132 0.000 0.818 66 N CB -0.679 37.860 38.487 0.086 0.000 1.316 66 N HN 0.219 nan 8.380 nan 0.000 0.503 67 W N 2.312 123.636 121.300 0.040 0.000 2.291 67 W HA 0.535 5.195 4.660 -0.000 0.000 0.312 67 W C -1.224 175.332 176.519 0.062 0.000 1.061 67 W CA -0.854 56.527 57.345 0.060 0.000 1.296 67 W CB 0.739 30.244 29.460 0.075 0.000 1.223 67 W HN 0.042 nan 8.180 nan 0.000 0.421 68 D N 4.425 124.848 120.400 0.038 0.000 2.177 68 D HA 0.423 5.063 4.640 -0.001 0.000 0.247 68 D C -0.749 175.428 176.300 -0.206 0.000 1.063 68 D CA -0.103 53.823 54.000 -0.123 0.000 0.867 68 D CB 2.325 43.105 40.800 -0.034 0.000 1.168 68 D HN 0.218 nan 8.370 nan 0.000 0.445 69 V N 1.581 121.333 119.914 -0.269 0.000 3.087 69 V HA 0.331 4.450 4.120 -0.001 0.000 0.306 69 V C -1.180 174.874 176.094 -0.067 0.000 1.187 69 V CA -0.682 61.507 62.300 -0.186 0.000 0.999 69 V CB 2.071 33.621 31.823 -0.454 0.000 1.049 69 V HN 0.683 nan 8.190 nan 0.000 0.431 70 c N 5.711 124.334 118.600 0.039 0.000 2.373 70 c HA 0.772 5.341 4.570 -0.001 0.000 0.354 70 c C 0.909 174.977 174.090 -0.036 0.000 1.249 70 c CA -0.113 56.234 56.329 0.030 0.000 1.784 70 c CB -0.362 42.197 42.510 0.082 0.000 2.408 70 c HN 1.064 nan 8.230 nan 0.000 0.542 71 A N 3.588 126.351 122.820 -0.096 0.000 2.328 71 A HA 0.450 4.769 4.320 -0.001 0.000 0.284 71 A C -0.104 177.457 177.584 -0.038 0.000 1.160 71 A CA -0.124 51.856 52.037 -0.095 0.000 0.818 71 A CB 0.260 19.154 19.000 -0.175 0.000 1.087 71 A HN 0.833 nan 8.150 nan 0.000 0.504 72 D N 3.401 123.797 120.400 -0.008 0.000 2.412 72 D HA 0.346 4.985 4.640 -0.001 0.000 0.224 72 D C -0.274 176.025 176.300 -0.003 0.000 1.093 72 D CA 0.074 54.073 54.000 -0.001 0.000 0.850 72 D CB 0.843 41.653 40.800 0.017 0.000 1.046 72 D HN 0.361 nan 8.370 nan 0.000 0.507 73 M N 1.520 121.100 119.600 -0.033 0.000 2.528 73 M HA 0.434 4.914 4.480 -0.001 0.000 0.318 73 M C -0.049 176.145 176.300 -0.177 0.000 1.195 73 M CA -1.089 54.174 55.300 -0.062 0.000 1.000 73 M CB 1.936 34.521 32.600 -0.026 0.000 1.615 73 M HN 0.099 nan 8.290 nan 0.000 0.469 74 V N 0.246 119.954 119.914 -0.344 0.000 2.808 74 V HA 0.997 5.116 4.120 -0.001 0.000 0.308 74 V C -1.008 174.647 176.094 -0.731 0.000 1.099 74 V CA -0.190 61.802 62.300 -0.514 0.000 0.920 74 V CB 2.117 33.654 31.823 -0.476 0.000 1.014 74 V HN 0.962 nan 8.190 nan 0.000 0.425 75 G N 2.866 111.294 108.800 -0.621 0.000 2.667 75 G HA2 0.693 4.653 3.960 -0.001 0.000 0.298 75 G HA3 0.693 4.653 3.960 -0.001 0.000 0.298 75 G C -0.929 173.552 174.900 -0.699 0.000 1.377 75 G CA -0.460 44.227 45.100 -0.688 0.000 0.964 75 G HN 0.942 nan 8.290 nan 0.000 0.493 76 T N 0.729 114.885 114.554 -0.662 0.000 2.841 76 T HA 0.583 4.933 4.350 -0.001 0.000 0.283 76 T C -1.117 173.262 174.700 -0.536 0.000 1.000 76 T CA -0.253 61.583 62.100 -0.440 0.000 0.977 76 T CB 1.304 70.078 68.868 -0.157 0.000 0.979 76 T HN 0.276 nan 8.240 nan 0.000 0.446 77 F N 2.329 122.232 119.950 -0.079 0.000 2.411 77 F HA 0.471 4.998 4.527 -0.001 0.000 0.352 77 F C 1.242 177.116 175.800 0.124 0.000 1.123 77 F CA -0.923 57.059 58.000 -0.029 0.000 1.044 77 F CB 1.393 40.191 39.000 -0.336 0.000 1.135 77 F HN 0.539 nan 8.300 nan 0.000 0.461 78 T N -0.592 114.167 114.554 0.342 0.000 2.907 78 T HA 0.499 4.849 4.350 -0.001 0.000 0.284 78 T C -0.359 174.604 174.700 0.438 0.000 1.004 78 T CA -1.007 61.280 62.100 0.312 0.000 1.063 78 T CB 1.164 70.149 68.868 0.195 0.000 0.992 78 T HN 0.378 nan 8.240 nan 0.000 0.483 79 D N 1.189 121.797 120.400 0.346 0.000 2.411 79 D HA 0.569 5.209 4.640 -0.001 0.000 0.251 79 D C 0.829 177.181 176.300 0.088 0.000 1.201 79 D CA -0.244 53.902 54.000 0.243 0.000 0.996 79 D CB 0.775 41.693 40.800 0.196 0.000 1.101 79 D HN 0.902 nan 8.370 nan 0.000 0.504 80 T N -3.667 110.859 114.554 -0.045 0.000 2.696 80 T HA 0.263 4.613 4.350 -0.001 0.000 0.291 80 T C 0.595 175.254 174.700 -0.069 0.000 1.095 80 T CA -0.818 61.256 62.100 -0.043 0.000 1.026 80 T CB 1.067 69.898 68.868 -0.060 0.000 1.390 80 T HN 0.158 nan 8.240 nan 0.000 0.513 81 E N 0.567 120.732 120.200 -0.059 0.000 2.331 81 E HA -0.073 4.277 4.350 -0.001 0.000 0.199 81 E C 0.037 176.581 176.600 -0.093 0.000 1.008 81 E CA 0.977 57.342 56.400 -0.058 0.000 0.843 81 E CB -0.009 29.663 29.700 -0.047 0.000 0.761 81 E HN 0.580 nan 8.360 nan 0.000 0.507 82 D N 0.021 120.329 120.400 -0.154 0.000 2.344 82 D HA 0.086 4.726 4.640 -0.001 0.000 0.239 82 D C -1.826 174.321 176.300 -0.255 0.000 1.064 82 D CA -2.403 51.478 54.000 -0.199 0.000 0.829 82 D CB 1.788 42.424 40.800 -0.272 0.000 1.129 82 D HN -0.207 nan 8.370 nan 0.000 0.506 83 P HA -0.051 nan 4.420 nan 0.000 0.228 83 P C 0.658 177.846 177.300 -0.187 0.000 1.151 83 P CA 0.477 63.519 63.100 -0.098 0.000 0.770 83 P CB 0.345 32.081 31.700 0.060 0.000 0.786 84 A N -0.753 121.884 122.820 -0.306 0.000 2.308 84 A HA 0.117 4.437 4.320 -0.001 0.000 0.217 84 A C 0.895 178.147 177.584 -0.552 0.000 1.216 84 A CA 0.170 51.952 52.037 -0.426 0.000 0.864 84 A CB -0.201 18.622 19.000 -0.295 0.000 0.902 84 A HN 0.115 nan 8.150 nan 0.000 0.499 85 K N -0.113 119.862 120.400 -0.707 0.000 2.274 85 K HA 0.636 4.955 4.320 -0.001 0.000 0.262 85 K C -1.658 174.628 176.600 -0.524 0.000 0.961 85 K CA -0.219 55.798 56.287 -0.451 0.000 0.833 85 K CB 1.443 33.636 32.500 -0.512 0.000 1.102 85 K HN 0.209 nan 8.250 nan 0.000 0.436 86 F N 0.716 120.867 119.950 0.336 0.000 2.620 86 F HA 0.423 4.949 4.527 -0.001 0.000 0.320 86 F C 0.291 176.303 175.800 0.353 0.000 1.069 86 F CA -1.145 57.055 58.000 0.333 0.000 0.953 86 F CB 1.346 40.599 39.000 0.421 0.000 1.322 86 F HN 0.008 nan 8.300 nan 0.000 0.479 87 K N 2.202 122.884 120.400 0.471 0.000 2.213 87 K HA 0.395 4.715 4.320 -0.001 0.000 0.270 87 K C -1.012 175.741 176.600 0.254 0.000 1.002 87 K CA -0.346 56.134 56.287 0.320 0.000 0.868 87 K CB 1.724 34.351 32.500 0.212 0.000 1.093 87 K HN 0.715 nan 8.250 nan 0.000 0.454 88 M N 3.793 123.500 119.600 0.178 0.000 2.088 88 M HA 0.190 4.670 4.480 -0.001 0.000 0.346 88 M C -0.647 175.653 176.300 -0.000 0.000 1.111 88 M CA -0.667 54.575 55.300 -0.097 0.000 1.017 88 M CB 0.683 33.208 32.600 -0.125 0.000 1.568 88 M HN 0.207 nan 8.290 nan 0.000 0.445 89 K N 5.146 125.493 120.400 -0.088 0.000 2.183 89 K HA 0.451 4.771 4.320 -0.001 0.000 0.274 89 K C -1.776 174.768 176.600 -0.094 0.000 1.009 89 K CA -0.125 56.160 56.287 -0.003 0.000 0.888 89 K CB 0.737 33.277 32.500 0.067 0.000 1.078 89 K HN 0.560 nan 8.250 nan 0.000 0.459 90 Y N 1.407 121.615 120.300 -0.152 0.000 2.571 90 Y HA 0.774 5.323 4.550 -0.001 0.000 0.341 90 Y C -1.672 174.189 175.900 -0.065 0.000 1.076 90 Y CA -1.384 56.499 58.100 -0.362 0.000 1.029 90 Y CB 0.879 39.157 38.460 -0.303 0.000 1.308 90 Y HN 0.677 nan 8.280 nan 0.000 0.461 91 W N 0.961 122.249 121.300 -0.019 0.000 3.005 91 W HA 0.851 5.510 4.660 -0.001 0.000 0.343 91 W C -1.206 175.323 176.519 0.017 0.000 1.243 91 W CA -1.873 55.420 57.345 -0.087 0.000 1.186 91 W CB 0.881 30.264 29.460 -0.128 0.000 1.453 91 W HN 0.905 nan 8.180 nan 0.000 0.575 92 G N 0.573 109.545 108.800 0.287 0.000 2.389 92 G HA2 0.430 4.389 3.960 -0.001 0.000 0.317 92 G HA3 0.430 4.389 3.960 -0.001 0.000 0.317 92 G C 0.547 175.636 174.900 0.314 0.000 1.137 92 G CA -0.349 44.871 45.100 0.200 0.000 0.870 92 G HN 1.526 nan 8.290 nan 0.000 0.496 93 V N 0.256 120.300 119.914 0.216 0.000 2.392 93 V HA 0.087 4.207 4.120 -0.001 0.000 0.249 93 V C 1.511 177.699 176.094 0.156 0.000 1.059 93 V CA 1.762 64.185 62.300 0.204 0.000 1.051 93 V CB -0.940 30.965 31.823 0.138 0.000 0.658 93 V HN 0.977 nan 8.190 nan 0.000 0.455 94 A N 0.985 123.878 122.820 0.122 0.000 2.362 94 A HA 0.568 4.888 4.320 -0.001 0.000 0.276 94 A C 1.512 179.161 177.584 0.109 0.000 1.153 94 A CA 0.349 52.483 52.037 0.161 0.000 0.813 94 A CB 0.735 19.863 19.000 0.214 0.000 1.081 94 A HN 0.939 nan 8.150 nan 0.000 0.507 95 S N 2.414 118.224 115.700 0.183 0.000 2.453 95 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 95 S C 1.446 176.140 174.600 0.157 0.000 1.005 95 S CA 1.327 59.601 58.200 0.123 0.000 0.949 95 S CB -0.895 62.355 63.200 0.084 0.000 0.774 95 S HN 1.095 nan 8.310 nan 0.000 0.510 96 F N 1.437 121.440 119.950 0.088 0.000 2.494 96 F HA 0.335 4.862 4.527 -0.000 0.000 0.298 96 F C 0.537 176.400 175.800 0.105 0.000 1.106 96 F CA -0.392 57.668 58.000 0.100 0.000 1.452 96 F CB -0.632 38.455 39.000 0.145 0.000 1.085 96 F HN 0.049 nan 8.300 nan 0.000 0.569 97 L N 1.874 122.834 121.223 -0.439 0.000 2.417 97 L HA 0.115 4.455 4.340 -0.001 0.000 0.268 97 L C 0.734 177.513 176.870 -0.153 0.000 1.158 97 L CA -0.477 54.194 54.840 -0.282 0.000 0.819 97 L CB 0.616 42.564 42.059 -0.185 0.000 1.112 97 L HN 0.211 nan 8.230 nan 0.000 0.458 98 Q N 2.444 122.056 119.800 -0.313 0.000 2.368 98 Q HA -0.067 4.273 4.340 -0.001 0.000 0.331 98 Q C -0.929 174.878 176.000 -0.321 0.000 1.086 98 Q CA 0.591 56.105 55.803 -0.483 0.000 1.031 98 Q CB 0.517 28.577 28.738 -1.129 0.000 1.125 98 Q HN 0.500 nan 8.270 nan 0.000 0.389 99 K N 2.019 122.229 120.400 -0.317 0.000 2.346 99 K HA 0.968 5.288 4.320 -0.001 0.000 0.238 99 K C -0.401 175.744 176.600 -0.759 0.000 1.039 99 K CA -0.249 55.737 56.287 -0.501 0.000 0.861 99 K CB 1.554 33.930 32.500 -0.205 0.000 1.278 99 K HN 0.732 nan 8.250 nan 0.000 0.460 100 G N -0.475 107.723 108.800 -1.003 0.000 2.324 100 G HA2 0.300 4.259 3.960 -0.001 0.000 0.293 100 G HA3 0.300 4.259 3.960 -0.001 0.000 0.293 100 G C -1.954 172.699 174.900 -0.411 0.000 1.297 100 G CA -0.806 43.909 45.100 -0.642 0.000 0.853 100 G HN 0.786 nan 8.290 nan 0.000 0.535 101 N N 0.432 119.119 118.700 -0.022 0.000 2.594 101 N HA 0.484 5.224 4.740 -0.001 0.000 0.280 101 N C -1.925 173.687 175.510 0.170 0.000 1.156 101 N CA -0.487 52.620 53.050 0.095 0.000 0.831 101 N CB 1.642 40.151 38.487 0.037 0.000 1.379 101 N HN 0.389 nan 8.380 nan 0.000 0.536 102 D N 0.891 121.441 120.400 0.249 0.000 2.342 102 D HA 0.269 4.908 4.640 -0.001 0.000 0.243 102 D C -0.594 175.793 176.300 0.145 0.000 1.019 102 D CA -0.260 53.853 54.000 0.188 0.000 0.864 102 D CB 1.418 42.375 40.800 0.262 0.000 1.315 102 D HN 0.394 nan 8.370 nan 0.000 0.468 103 D N 0.434 120.856 120.400 0.036 0.000 2.449 103 D HA -0.004 4.636 4.640 -0.001 0.000 0.236 103 D C -0.091 176.235 176.300 0.043 0.000 1.149 103 D CA 0.840 54.859 54.000 0.031 0.000 0.878 103 D CB 0.391 41.068 40.800 -0.205 0.000 1.198 103 D HN 0.364 nan 8.370 nan 0.000 0.446 104 H N 1.195 120.390 119.070 0.207 0.000 3.013 104 H HA 0.292 4.848 4.556 -0.001 0.000 0.326 104 H C -1.408 174.237 175.328 0.528 0.000 0.973 104 H CA -0.778 55.450 56.048 0.300 0.000 1.369 104 H CB 0.479 30.558 29.762 0.528 0.000 1.598 104 H HN 0.205 nan 8.280 nan 0.000 0.518 105 W N 5.699 126.931 121.300 -0.112 0.000 2.587 105 W HA 0.379 5.039 4.660 -0.001 0.000 0.324 105 W C -0.862 175.553 176.519 -0.173 0.000 1.040 105 W CA -1.364 55.950 57.345 -0.051 0.000 1.222 105 W CB 0.702 30.186 29.460 0.040 0.000 1.381 105 W HN 0.471 nan 8.180 nan 0.000 0.483 106 I N 3.306 123.841 120.570 -0.057 0.000 2.291 106 I HA 0.032 4.201 4.170 -0.001 0.000 0.292 106 I C 0.991 177.029 176.117 -0.132 0.000 1.064 106 I CA 0.168 61.311 61.300 -0.262 0.000 1.269 106 I CB 0.680 38.216 38.000 -0.773 0.000 1.418 106 I HN 0.219 nan 8.210 nan 0.000 0.485 107 V N 3.951 123.853 119.914 -0.021 0.000 2.346 107 V HA -0.023 4.096 4.120 -0.001 0.000 0.244 107 V C 0.528 176.608 176.094 -0.023 0.000 1.037 107 V CA 1.455 63.757 62.300 0.002 0.000 1.029 107 V CB -0.375 31.459 31.823 0.019 0.000 0.663 107 V HN 0.796 nan 8.190 nan 0.000 0.454 108 D N -2.437 117.959 120.400 -0.007 0.000 2.654 108 D HA 0.523 5.163 4.640 -0.001 0.000 0.231 108 D C -0.831 175.437 176.300 -0.054 0.000 1.239 108 D CA 0.043 54.053 54.000 0.017 0.000 0.790 108 D CB 2.413 43.294 40.800 0.134 0.000 1.480 108 D HN 0.109 nan 8.370 nan 0.000 0.442 109 T N 0.580 115.003 114.554 -0.219 0.000 2.739 109 T HA 0.394 4.744 4.350 -0.001 0.000 0.303 109 T C -1.099 173.192 174.700 -0.682 0.000 1.389 109 T CA -0.330 61.435 62.100 -0.557 0.000 1.001 109 T CB 1.582 70.219 68.868 -0.386 0.000 1.436 109 T HN 0.261 nan 8.240 nan 0.000 0.500 110 D N -1.302 118.649 120.400 -0.749 0.000 2.480 110 D HA 0.267 4.907 4.640 -0.001 0.000 0.243 110 D C 0.353 176.651 176.300 -0.003 0.000 1.120 110 D CA 0.387 54.167 54.000 -0.366 0.000 0.835 110 D CB 0.209 40.738 40.800 -0.451 0.000 1.204 110 D HN 0.574 nan 8.370 nan 0.000 0.513 111 Y N -0.280 120.098 120.300 0.132 0.000 3.299 111 Y HA -0.317 4.233 4.550 -0.001 0.000 0.448 111 Y C 1.148 177.074 175.900 0.045 0.000 1.224 111 Y CA 1.495 59.715 58.100 0.201 0.000 2.431 111 Y CB -1.394 37.123 38.460 0.094 0.000 0.866 111 Y HN 0.146 nan 8.280 nan 0.000 0.499 112 D N -1.628 118.863 120.400 0.152 0.000 2.388 112 D HA 0.189 4.828 4.640 -0.001 0.000 0.208 112 D C 1.662 177.975 176.300 0.023 0.000 1.035 112 D CA 1.531 55.546 54.000 0.026 0.000 0.875 112 D CB 0.226 41.062 40.800 0.060 0.000 0.984 112 D HN 0.562 nan 8.370 nan 0.000 0.508 113 T N -1.444 113.197 114.554 0.145 0.000 3.232 113 T HA 0.131 4.480 4.350 -0.001 0.000 0.259 113 T C -0.126 174.846 174.700 0.454 0.000 0.987 113 T CA -0.096 62.149 62.100 0.243 0.000 1.096 113 T CB 0.839 69.885 68.868 0.295 0.000 1.131 113 T HN 0.164 nan 8.240 nan 0.000 0.445 114 Y N 0.481 121.022 120.300 0.402 0.000 2.562 114 Y HA 0.854 5.404 4.550 -0.001 0.000 0.345 114 Y C -1.414 174.587 175.900 0.168 0.000 1.045 114 Y CA -2.178 56.134 58.100 0.352 0.000 1.028 114 Y CB 1.124 39.683 38.460 0.166 0.000 1.297 114 Y HN 0.180 nan 8.280 nan 0.000 0.463 115 A N 1.961 124.775 122.820 -0.009 0.000 2.435 115 A HA 0.818 5.138 4.320 -0.001 0.000 0.304 115 A C -1.967 175.712 177.584 0.158 0.000 1.064 115 A CA -0.898 51.049 52.037 -0.150 0.000 0.727 115 A CB 1.737 20.408 19.000 -0.549 0.000 1.284 115 A HN 0.816 nan 8.150 nan 0.000 0.415 116 V N 2.931 122.931 119.914 0.143 0.000 2.444 116 V HA 0.474 4.594 4.120 -0.001 0.000 0.294 116 V C -0.182 175.975 176.094 0.104 0.000 1.022 116 V CA -0.552 61.824 62.300 0.126 0.000 0.850 116 V CB 1.372 33.255 31.823 0.099 0.000 0.992 116 V HN 0.943 nan 8.190 nan 0.000 0.426 117 Q N 3.918 123.807 119.800 0.148 0.000 2.248 117 Q HA 0.514 4.854 4.340 -0.001 0.000 0.263 117 Q C -2.144 173.945 176.000 0.149 0.000 1.007 117 Q CA -0.592 55.278 55.803 0.112 0.000 0.877 117 Q CB 2.653 31.514 28.738 0.205 0.000 1.315 117 Q HN 0.728 nan 8.270 nan 0.000 0.454 118 Y N 0.067 120.299 120.300 -0.114 0.000 2.513 118 Y HA 0.474 5.023 4.550 -0.001 0.000 0.340 118 Y C -1.632 173.991 175.900 -0.461 0.000 1.055 118 Y CA -0.465 57.515 58.100 -0.200 0.000 1.020 118 Y CB 2.240 40.658 38.460 -0.071 0.000 1.301 118 Y HN 0.575 nan 8.280 nan 0.000 0.453 119 S N 4.719 119.601 115.700 -1.365 0.000 2.672 119 S HA 0.452 4.922 4.470 -0.001 0.000 0.291 119 S C -1.702 172.078 174.600 -1.365 0.000 1.145 119 S CA -0.541 56.843 58.200 -1.360 0.000 1.013 119 S CB 0.606 62.832 63.200 -1.624 0.000 1.017 119 S HN 0.860 nan 8.310 nan 0.000 0.487 120 C N 6.386 125.081 119.300 -1.009 0.000 2.239 120 C HA 0.564 5.023 4.460 -0.001 0.000 0.325 120 C C 1.415 176.194 174.990 -0.352 0.000 1.231 120 C CA -0.434 58.229 59.018 -0.591 0.000 1.652 120 C CB -0.671 26.859 27.740 -0.350 0.000 2.284 120 C HN 1.141 nan 8.230 nan 0.000 0.499 121 R N 2.342 122.700 120.500 -0.235 0.000 2.189 121 R HA 0.317 4.657 4.340 -0.001 0.000 0.203 121 R C -0.430 175.831 176.300 -0.064 0.000 1.012 121 R CA 0.482 56.519 56.100 -0.105 0.000 1.015 121 R CB 0.250 30.534 30.300 -0.027 0.000 0.938 121 R HN 0.611 nan 8.270 nan 0.000 0.472 122 L N 0.671 121.855 121.223 -0.065 0.000 2.482 122 L HA 0.373 4.712 4.340 -0.001 0.000 0.263 122 L C -1.735 175.115 176.870 -0.033 0.000 0.957 122 L CA -0.641 54.177 54.840 -0.037 0.000 0.836 122 L CB 1.922 43.968 42.059 -0.022 0.000 1.324 122 L HN -0.200 nan 8.230 nan 0.000 0.406 123 L N 3.176 124.385 121.223 -0.022 0.000 2.331 123 L HA 0.520 4.860 4.340 -0.001 0.000 0.275 123 L C 0.026 176.890 176.870 -0.011 0.000 1.022 123 L CA -0.321 54.509 54.840 -0.017 0.000 0.812 123 L CB 1.617 43.667 42.059 -0.015 0.000 1.257 123 L HN 0.722 nan 8.230 nan 0.000 0.435 124 N N 1.169 119.863 118.700 -0.009 0.000 2.463 124 N HA 0.321 5.060 4.740 -0.001 0.000 0.270 124 N C 1.093 176.597 175.510 -0.009 0.000 1.205 124 N CA -0.662 52.383 53.050 -0.007 0.000 0.974 124 N CB 1.302 39.787 38.487 -0.004 0.000 1.197 124 N HN 0.472 nan 8.380 nan 0.000 0.504 125 L N 0.472 121.691 121.223 -0.007 0.000 2.376 125 L HA -0.107 4.232 4.340 -0.001 0.000 0.219 125 L C 1.121 177.985 176.870 -0.010 0.000 1.133 125 L CA 0.863 55.699 54.840 -0.007 0.000 0.816 125 L CB -0.252 41.803 42.059 -0.005 0.000 0.933 125 L HN 0.686 nan 8.230 nan 0.000 0.449 126 D N -0.950 119.443 120.400 -0.011 0.000 2.324 126 D HA 0.014 4.653 4.640 -0.001 0.000 0.235 126 D C 1.444 177.728 176.300 -0.025 0.000 1.095 126 D CA 0.749 54.740 54.000 -0.015 0.000 0.871 126 D CB 0.044 40.838 40.800 -0.011 0.000 0.906 126 D HN 0.220 nan 8.370 nan 0.000 0.522 127 G N 0.098 108.881 108.800 -0.028 0.000 2.199 127 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 127 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 127 G C 0.558 175.418 174.900 -0.068 0.000 0.982 127 G CA 0.560 45.632 45.100 -0.046 0.000 0.632 127 G HN 0.777 nan 8.290 nan 0.000 0.529 128 T N -2.083 112.444 114.554 -0.045 0.000 2.816 128 T HA 0.503 4.853 4.350 -0.001 0.000 0.282 128 T C 0.857 175.555 174.700 -0.005 0.000 0.993 128 T CA -0.022 62.059 62.100 -0.031 0.000 0.994 128 T CB 1.849 70.718 68.868 0.002 0.000 1.025 128 T HN 1.028 nan 8.240 nan 0.000 0.529 129 C N 1.292 120.616 119.300 0.039 0.000 2.514 129 C HA 0.698 5.157 4.460 -0.001 0.000 0.392 129 C C 1.519 176.525 174.990 0.028 0.000 1.294 129 C CA 0.106 59.156 59.018 0.053 0.000 1.957 129 C CB -0.955 26.875 27.740 0.150 0.000 2.541 129 C HN 1.036 nan 8.230 nan 0.000 0.569 130 A N 3.164 125.986 122.820 0.002 0.000 2.197 130 A HA 0.308 4.628 4.320 -0.001 0.000 0.210 130 A C 0.151 177.727 177.584 -0.012 0.000 1.180 130 A CA 0.504 52.539 52.037 -0.003 0.000 0.846 130 A CB 0.045 19.041 19.000 -0.007 0.000 0.884 130 A HN 0.853 nan 8.150 nan 0.000 0.487 131 D N -0.402 119.981 120.400 -0.028 0.000 2.591 131 D HA 0.435 5.074 4.640 -0.001 0.000 0.222 131 D C -0.999 175.248 176.300 -0.088 0.000 1.360 131 D CA 0.248 54.224 54.000 -0.040 0.000 0.967 131 D CB 1.242 42.027 40.800 -0.025 0.000 1.456 131 D HN 0.166 nan 8.370 nan 0.000 0.588 132 S N 1.666 117.299 115.700 -0.111 0.000 2.595 132 S HA 0.833 5.302 4.470 -0.001 0.000 0.281 132 S C -0.980 173.506 174.600 -0.191 0.000 1.117 132 S CA -0.945 57.094 58.200 -0.269 0.000 0.873 132 S CB 1.275 64.298 63.200 -0.295 0.000 1.108 132 S HN 0.452 nan 8.310 nan 0.000 0.477 133 Y N -1.009 119.058 120.300 -0.388 0.000 2.524 133 Y HA 0.877 5.427 4.550 -0.001 0.000 0.344 133 Y C -0.379 175.301 175.900 -0.367 0.000 1.012 133 Y CA -0.977 56.907 58.100 -0.360 0.000 1.068 133 Y CB 1.678 39.964 38.460 -0.289 0.000 1.249 133 Y HN 0.793 nan 8.280 nan 0.000 0.468 134 S N 2.685 118.267 115.700 -0.198 0.000 2.548 134 S HA 0.694 5.163 4.470 -0.001 0.000 0.276 134 S C -1.921 172.641 174.600 -0.063 0.000 1.129 134 S CA -0.573 57.590 58.200 -0.061 0.000 0.931 134 S CB 0.478 63.722 63.200 0.073 0.000 1.068 134 S HN 0.585 nan 8.310 nan 0.000 0.480 135 F N 2.779 122.757 119.950 0.046 0.000 2.480 135 F HA 0.615 5.141 4.527 -0.001 0.000 0.329 135 F C -0.094 175.551 175.800 -0.258 0.000 1.091 135 F CA -0.678 57.221 58.000 -0.170 0.000 0.972 135 F CB 2.109 40.811 39.000 -0.497 0.000 1.150 135 F HN 0.295 nan 8.300 nan 0.000 0.467 136 V N 4.559 124.439 119.914 -0.056 0.000 2.370 136 V HA 0.365 4.485 4.120 -0.001 0.000 0.283 136 V C -0.521 175.507 176.094 -0.111 0.000 1.023 136 V CA -0.769 61.489 62.300 -0.070 0.000 0.857 136 V CB 0.853 32.643 31.823 -0.056 0.000 0.985 136 V HN 0.502 nan 8.190 nan 0.000 0.443 137 F N 2.429 122.495 119.950 0.194 0.000 2.523 137 F HA 0.730 5.257 4.527 -0.001 0.000 0.329 137 F C 0.543 176.571 175.800 0.379 0.000 1.061 137 F CA -0.407 57.746 58.000 0.256 0.000 0.967 137 F CB 2.183 41.227 39.000 0.073 0.000 1.218 137 F HN 0.462 nan 8.300 nan 0.000 0.480 138 S N 0.875 117.012 115.700 0.729 0.000 2.570 138 S HA 0.450 4.920 4.470 -0.001 0.000 0.286 138 S C 0.595 175.519 174.600 0.540 0.000 1.099 138 S CA -0.877 57.684 58.200 0.602 0.000 0.913 138 S CB 1.688 65.096 63.200 0.346 0.000 1.085 138 S HN 0.617 nan 8.310 nan 0.000 0.480 139 R N 1.265 121.907 120.500 0.236 0.000 2.148 139 R HA 0.105 4.445 4.340 -0.001 0.000 0.223 139 R C -0.140 176.198 176.300 0.063 0.000 1.088 139 R CA 0.747 56.816 56.100 -0.051 0.000 0.985 139 R CB -0.716 29.427 30.300 -0.263 0.000 0.880 139 R HN 0.718 nan 8.270 nan 0.000 0.451 140 D N 0.396 120.812 120.400 0.026 0.000 2.408 140 D HA 0.157 4.797 4.640 -0.001 0.000 0.243 140 D C -1.859 174.316 176.300 -0.208 0.000 1.075 140 D CA -2.585 51.344 54.000 -0.119 0.000 0.832 140 D CB 2.005 42.763 40.800 -0.070 0.000 1.162 140 D HN -0.169 nan 8.370 nan 0.000 0.515 141 P HA -0.059 nan 4.420 nan 0.000 0.230 141 P C 0.581 177.737 177.300 -0.240 0.000 1.158 141 P CA 0.445 63.221 63.100 -0.540 0.000 0.769 141 P CB 0.512 31.640 31.700 -0.953 0.000 0.807 142 N N -0.089 118.506 118.700 -0.175 0.000 2.216 142 N HA 0.011 4.751 4.740 -0.001 0.000 0.183 142 N C 1.473 176.962 175.510 -0.036 0.000 1.017 142 N CA 1.624 54.622 53.050 -0.087 0.000 0.861 142 N CB -0.038 38.403 38.487 -0.076 0.000 0.986 142 N HN 0.260 nan 8.380 nan 0.000 0.428 143 G N -0.622 108.165 108.800 -0.021 0.000 2.398 143 G HA2 0.277 4.237 3.960 -0.001 0.000 0.251 143 G HA3 0.277 4.237 3.960 -0.001 0.000 0.251 143 G C -1.969 172.951 174.900 0.034 0.000 1.277 143 G CA -0.780 44.329 45.100 0.015 0.000 0.927 143 G HN 0.010 nan 8.290 nan 0.000 0.477 144 L N 1.964 123.206 121.223 0.032 0.000 2.362 144 L HA 0.542 4.882 4.340 -0.001 0.000 0.271 144 L C -1.860 175.021 176.870 0.019 0.000 1.002 144 L CA -1.786 53.078 54.840 0.041 0.000 0.818 144 L CB 2.281 44.361 42.059 0.034 0.000 1.298 144 L HN 0.445 nan 8.230 nan 0.000 0.420 145 P HA 0.181 nan 4.420 nan 0.000 0.272 145 P C -2.369 174.928 177.300 -0.006 0.000 1.223 145 P CA -1.329 61.779 63.100 0.013 0.000 0.784 145 P CB 0.231 31.946 31.700 0.026 0.000 0.923 146 P HA -0.192 nan 4.420 nan 0.000 0.217 146 P C 1.079 178.356 177.300 -0.039 0.000 1.148 146 P CA 1.568 64.653 63.100 -0.026 0.000 0.828 146 P CB 0.062 31.751 31.700 -0.018 0.000 0.783 147 E N -0.330 119.854 120.200 -0.027 0.000 2.106 147 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 147 E C 2.117 178.669 176.600 -0.080 0.000 0.984 147 E CA 1.461 57.841 56.400 -0.033 0.000 0.806 147 E CB -1.203 28.497 29.700 -0.000 0.000 0.750 147 E HN 0.188 nan 8.360 nan 0.000 0.458 148 A N 0.740 123.509 122.820 -0.085 0.000 1.872 148 A HA -0.227 4.093 4.320 -0.001 0.000 0.214 148 A C 2.232 179.647 177.584 -0.282 0.000 1.187 148 A CA 1.587 53.487 52.037 -0.227 0.000 0.614 148 A CB -0.584 18.369 19.000 -0.077 0.000 0.826 148 A HN 0.206 nan 8.150 nan 0.000 0.442 149 Q N 0.137 119.845 119.800 -0.153 0.000 2.112 149 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 149 Q C 2.057 177.963 176.000 -0.158 0.000 0.987 149 Q CA 2.382 58.101 55.803 -0.141 0.000 0.858 149 Q CB -0.245 28.442 28.738 -0.084 0.000 0.905 149 Q HN 0.660 nan 8.270 nan 0.000 0.420 150 K N -0.295 120.024 120.400 -0.135 0.000 2.002 150 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 150 K C 1.994 178.508 176.600 -0.144 0.000 1.048 150 K CA 1.631 57.849 56.287 -0.115 0.000 0.930 150 K CB -0.229 32.222 32.500 -0.082 0.000 0.714 150 K HN 0.290 nan 8.250 nan 0.000 0.438 151 I N 0.609 121.062 120.570 -0.194 0.000 2.127 151 I HA -0.298 3.871 4.170 -0.001 0.000 0.241 151 I C 2.277 178.245 176.117 -0.248 0.000 1.075 151 I CA 0.999 62.168 61.300 -0.218 0.000 1.334 151 I CB -0.300 37.519 38.000 -0.301 0.000 1.040 151 I HN -0.014 nan 8.210 nan 0.000 0.405 152 V N 0.866 120.574 119.914 -0.342 0.000 2.282 152 V HA -0.300 3.820 4.120 -0.001 0.000 0.249 152 V C 2.674 178.638 176.094 -0.218 0.000 1.057 152 V CA 1.826 63.960 62.300 -0.276 0.000 1.032 152 V CB -0.783 30.876 31.823 -0.274 0.000 0.645 152 V HN 0.374 nan 8.190 nan 0.000 0.447 153 R N -0.458 119.928 120.500 -0.189 0.000 2.081 153 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 153 R C 2.303 178.526 176.300 -0.128 0.000 1.131 153 R CA 1.598 57.604 56.100 -0.157 0.000 0.960 153 R CB -0.595 29.633 30.300 -0.119 0.000 0.856 153 R HN 0.613 nan 8.270 nan 0.000 0.436 154 Q N 0.320 120.049 119.800 -0.118 0.000 2.124 154 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 154 Q C 1.858 177.797 176.000 -0.103 0.000 0.977 154 Q CA 1.205 56.952 55.803 -0.094 0.000 0.850 154 Q CB 0.180 28.868 28.738 -0.083 0.000 0.901 154 Q HN 0.142 nan 8.270 nan 0.000 0.429 155 R N 0.115 120.544 120.500 -0.119 0.000 2.115 155 R HA -0.067 4.272 4.340 -0.001 0.000 0.226 155 R C 2.080 178.296 176.300 -0.140 0.000 1.100 155 R CA 0.990 57.017 56.100 -0.122 0.000 0.980 155 R CB -0.397 29.849 30.300 -0.090 0.000 0.875 155 R HN 0.453 nan 8.270 nan 0.000 0.445 156 Q N 0.471 120.190 119.800 -0.134 0.000 2.084 156 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 156 Q C 1.988 177.956 176.000 -0.052 0.000 0.978 156 Q CA 1.613 57.372 55.803 -0.074 0.000 0.844 156 Q CB -0.058 28.576 28.738 -0.174 0.000 0.898 156 Q HN 0.368 nan 8.270 nan 0.000 0.426 157 E N 1.172 121.326 120.200 -0.077 0.000 2.077 157 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 157 E C 1.387 177.931 176.600 -0.093 0.000 0.989 157 E CA 1.389 57.752 56.400 -0.062 0.000 0.800 157 E CB 0.147 29.812 29.700 -0.058 0.000 0.746 157 E HN 0.326 nan 8.360 nan 0.000 0.452 158 E N -0.323 119.789 120.200 -0.146 0.000 2.358 158 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 158 E C 1.558 177.868 176.600 -0.484 0.000 1.010 158 E CA 0.437 56.714 56.400 -0.205 0.000 0.856 158 E CB 0.107 29.699 29.700 -0.180 0.000 0.795 158 E HN 0.331 nan 8.360 nan 0.000 0.504 159 L N -0.261 120.624 121.223 -0.564 0.000 2.591 159 L HA 0.065 4.405 4.340 -0.001 0.000 0.228 159 L C 0.211 176.854 176.870 -0.379 0.000 1.133 159 L CA -0.318 53.946 54.840 -0.960 0.000 0.880 159 L CB -0.041 41.604 42.059 -0.689 0.000 1.033 159 L HN 0.218 nan 8.230 nan 0.000 0.450 160 c N -0.092 118.414 118.600 -0.157 0.000 4.454 160 c HA -0.163 4.407 4.570 -0.001 0.000 0.298 160 c C 1.295 175.399 174.090 0.023 0.000 1.384 160 c CA 0.141 56.471 56.329 0.002 0.000 2.002 160 c CB -2.901 39.672 42.510 0.104 0.000 1.249 160 c HN 0.535 nan 8.230 nan 0.000 0.783 161 L N -0.687 120.552 121.223 0.027 0.000 2.959 161 L HA 0.359 4.699 4.340 -0.001 0.000 0.259 161 L C 1.521 178.484 176.870 0.155 0.000 1.185 161 L CA 0.423 55.311 54.840 0.079 0.000 0.998 161 L CB -0.127 41.983 42.059 0.085 0.000 1.337 161 L HN 0.512 nan 8.230 nan 0.000 0.555 162 A N 0.737 123.612 122.820 0.091 0.000 2.603 162 A HA 0.056 4.375 4.320 -0.001 0.000 0.235 162 A C 1.111 178.743 177.584 0.080 0.000 1.035 162 A CA 0.507 52.585 52.037 0.070 0.000 0.755 162 A CB -0.173 18.839 19.000 0.021 0.000 0.954 162 A HN 0.670 nan 8.150 nan 0.000 0.511 163 R N -0.086 120.465 120.500 0.084 0.000 3.994 163 R HA -0.208 4.132 4.340 -0.001 0.000 0.403 163 R C 0.672 177.023 176.300 0.084 0.000 1.126 163 R CA 1.865 58.004 56.100 0.065 0.000 1.143 163 R CB -1.706 28.612 30.300 0.030 0.000 1.695 163 R HN 0.878 nan 8.270 nan 0.000 0.555 164 Q N -0.802 119.081 119.800 0.138 0.000 2.219 164 Q HA 0.178 4.518 4.340 -0.001 0.000 0.209 164 Q C -0.679 175.316 176.000 -0.008 0.000 0.854 164 Q CA 0.026 55.848 55.803 0.032 0.000 0.960 164 Q CB 0.632 29.340 28.738 -0.051 0.000 1.116 164 Q HN 0.340 nan 8.270 nan 0.000 0.500 165 Y N 0.545 120.814 120.300 -0.052 0.000 2.323 165 Y HA 0.313 4.863 4.550 -0.001 0.000 0.331 165 Y C 0.341 176.204 175.900 -0.062 0.000 1.092 165 Y CA -0.893 57.165 58.100 -0.069 0.000 1.150 165 Y CB 1.012 39.430 38.460 -0.069 0.000 1.200 165 Y HN -0.073 nan 8.280 nan 0.000 0.472 166 R N 3.797 124.329 120.500 0.053 0.000 2.404 166 R HA 0.323 4.663 4.340 -0.001 0.000 0.291 166 R C -0.999 175.320 176.300 0.032 0.000 1.025 166 R CA -0.686 55.422 56.100 0.014 0.000 0.991 166 R CB 0.662 30.937 30.300 -0.043 0.000 1.053 166 R HN 0.697 nan 8.270 nan 0.000 0.479 167 L N 5.354 126.593 121.223 0.026 0.000 2.410 167 L HA 0.186 4.525 4.340 -0.001 0.000 0.273 167 L C -0.613 176.270 176.870 0.022 0.000 1.152 167 L CA -0.174 54.687 54.840 0.035 0.000 0.855 167 L CB 0.760 42.836 42.059 0.029 0.000 1.129 167 L HN 0.687 nan 8.230 nan 0.000 0.463 168 I N 5.454 126.054 120.570 0.049 0.000 2.325 168 I HA 0.125 4.295 4.170 -0.001 0.000 0.291 168 I C 0.307 176.412 176.117 -0.021 0.000 1.019 168 I CA -0.073 61.230 61.300 0.004 0.000 1.302 168 I CB 1.486 39.518 38.000 0.054 0.000 1.401 168 I HN 0.368 nan 8.210 nan 0.000 0.485 169 V N 4.634 124.495 119.914 -0.088 0.000 2.686 169 V HA 0.451 4.570 4.120 -0.001 0.000 0.295 169 V C -0.569 175.409 176.094 -0.193 0.000 1.057 169 V CA -0.310 61.960 62.300 -0.051 0.000 1.012 169 V CB 1.013 32.820 31.823 -0.027 0.000 1.006 169 V HN 0.701 nan 8.190 nan 0.000 0.477 170 H N 4.203 123.314 119.070 0.069 0.000 2.786 170 H HA 0.474 5.029 4.556 -0.001 0.000 0.284 170 H C -0.179 175.194 175.328 0.075 0.000 1.104 170 H CA -0.264 55.838 56.048 0.089 0.000 1.339 170 H CB 0.617 30.443 29.762 0.106 0.000 1.427 170 H HN 0.935 nan 8.280 nan 0.000 0.497 171 N N 1.356 120.150 118.700 0.156 0.000 2.480 171 N HA 0.163 4.903 4.740 -0.001 0.000 0.281 171 N C 1.180 176.774 175.510 0.140 0.000 1.381 171 N CA 0.015 53.142 53.050 0.129 0.000 0.903 171 N CB 0.679 39.226 38.487 0.100 0.000 1.274 171 N HN 0.657 nan 8.380 nan 0.000 0.505 172 G N 0.224 109.118 108.800 0.156 0.000 2.200 172 G HA2 -0.471 3.489 3.960 -0.001 0.000 0.267 172 G HA3 -0.471 3.489 3.960 -0.001 0.000 0.267 172 G C 0.609 175.586 174.900 0.129 0.000 0.993 172 G CA 0.860 46.038 45.100 0.131 0.000 0.701 172 G HN 0.567 nan 8.290 nan 0.000 0.524 173 Y N -0.334 119.989 120.300 0.039 0.000 2.348 173 Y HA -0.118 4.431 4.550 -0.001 0.000 0.285 173 Y C 2.074 177.986 175.900 0.020 0.000 1.173 173 Y CA 1.813 59.926 58.100 0.022 0.000 1.263 173 Y CB 0.022 38.484 38.460 0.003 0.000 0.974 173 Y HN 0.340 nan 8.280 nan 0.000 0.547 174 c N 2.844 121.527 118.600 0.139 0.000 2.508 174 c HA 0.325 4.894 4.570 -0.001 0.000 0.330 174 c C -0.771 173.337 174.090 0.031 0.000 1.435 174 c CA -0.870 55.507 56.329 0.080 0.000 1.712 174 c CB -1.695 40.901 42.510 0.144 0.000 2.741 174 c HN 0.270 nan 8.230 nan 0.000 0.562 175 D N 0.085 120.475 120.400 -0.017 0.000 2.601 175 D HA 0.681 5.320 4.640 -0.001 0.000 0.230 175 D C 0.141 176.425 176.300 -0.027 0.000 1.106 175 D CA 0.522 54.520 54.000 -0.003 0.000 0.873 175 D CB 2.298 43.108 40.800 0.016 0.000 1.515 175 D HN 0.539 nan 8.370 nan 0.000 0.468 176 G N 0.000 108.793 108.800 -0.011 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 176 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925