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 2aep_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSQKF LSTSVGDRVS VTcKASQNVG TNVAWYQKKP GQSPKPLMYS DATA SEQUENCE ASYRYSGVPD RFTGSGSGTD FTLTISNVQS EDLAEYFcQQ FNRYPLTFGS DATA SEQUENCE GTKLELKRAD AAPXXXXXXX XXXXXXXXXX XXXXXLNNFY PKDXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTDQDSKD S 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 1.427 121.981 120.570 -0.026 0.000 2.352 2 I HA 0.236 4.406 4.170 0.000 0.000 0.290 2 I C 0.101 176.201 176.117 -0.028 0.000 1.036 2 I CA -0.501 60.775 61.300 -0.039 0.000 1.336 2 I CB 0.492 38.445 38.000 -0.078 0.000 1.407 2 I HN 0.301 nan 8.210 nan 0.000 0.497 3 L N 8.452 129.666 121.223 -0.014 0.000 2.276 3 L HA 0.414 4.754 4.340 0.000 0.000 0.286 3 L C -0.315 176.551 176.870 -0.007 0.000 1.061 3 L CA 0.084 54.924 54.840 -0.000 0.000 0.807 3 L CB 0.829 42.895 42.059 0.011 0.000 1.177 3 L HN 0.374 nan 8.230 nan 0.000 0.429 4 M N 4.426 124.024 119.600 -0.003 0.000 2.205 4 M HA 0.369 4.849 4.480 0.000 0.000 0.344 4 M C -0.380 175.936 176.300 0.027 0.000 1.085 4 M CA -0.157 55.135 55.300 -0.013 0.000 1.001 4 M CB 1.056 33.625 32.600 -0.052 0.000 1.626 4 M HN 0.549 nan 8.290 nan 0.000 0.442 5 T N 3.825 118.400 114.554 0.036 0.000 2.786 5 T HA 0.430 4.780 4.350 0.000 0.000 0.283 5 T C -0.162 174.577 174.700 0.066 0.000 0.992 5 T CA -0.531 61.600 62.100 0.051 0.000 0.954 5 T CB 1.021 69.918 68.868 0.047 0.000 0.934 5 T HN 0.481 nan 8.240 nan 0.000 0.440 6 Q N 1.870 121.712 119.800 0.069 0.000 2.431 6 Q HA 0.266 4.607 4.340 0.000 0.000 0.249 6 Q C 1.049 177.082 176.000 0.054 0.000 1.025 6 Q CA -0.490 55.361 55.803 0.079 0.000 0.835 6 Q CB 1.042 29.829 28.738 0.081 0.000 1.207 6 Q HN 0.825 nan 8.270 nan 0.000 0.490 7 S N 1.835 117.571 115.700 0.060 0.000 2.489 7 S HA -0.104 4.366 4.470 0.000 0.000 0.228 7 S C 0.417 175.045 174.600 0.046 0.000 0.995 7 S CA 0.238 58.467 58.200 0.049 0.000 0.934 7 S CB 0.124 63.354 63.200 0.050 0.000 0.771 7 S HN 0.559 nan 8.310 nan 0.000 0.522 8 Q N 1.281 121.110 119.800 0.049 0.000 2.337 8 Q HA 0.364 4.704 4.340 0.000 0.000 0.255 8 Q C 0.623 176.620 176.000 -0.005 0.000 0.997 8 Q CA -0.539 55.292 55.803 0.046 0.000 0.925 8 Q CB 1.121 29.894 28.738 0.058 0.000 1.212 8 Q HN 0.094 nan 8.270 nan 0.000 0.436 9 K N 1.599 121.989 120.400 -0.016 0.000 2.116 9 K HA 0.083 4.403 4.320 0.000 0.000 0.203 9 K C -0.072 176.258 176.600 -0.449 0.000 1.052 9 K CA 1.063 57.220 56.287 -0.217 0.000 0.952 9 K CB 0.347 32.767 32.500 -0.133 0.000 0.729 9 K HN 0.410 nan 8.250 nan 0.000 0.446 10 F N -0.391 119.576 119.950 0.029 0.000 2.588 10 F HA 0.388 4.915 4.527 0.000 0.000 0.310 10 F C -0.574 175.246 175.800 0.034 0.000 1.082 10 F CA -1.197 56.822 58.000 0.033 0.000 0.929 10 F CB 1.510 40.528 39.000 0.029 0.000 1.254 10 F HN -0.318 nan 8.300 nan 0.000 0.455 11 L N 2.007 123.364 121.223 0.223 0.000 2.410 11 L HA 0.683 5.023 4.340 0.000 0.000 0.270 11 L C -0.559 176.390 176.870 0.132 0.000 0.983 11 L CA -0.538 54.383 54.840 0.135 0.000 0.822 11 L CB 2.111 44.218 42.059 0.080 0.000 1.285 11 L HN 0.675 nan 8.230 nan 0.000 0.409 12 S N 1.573 117.329 115.700 0.094 0.000 2.578 12 S HA 0.969 5.439 4.470 0.000 0.000 0.301 12 S C -0.313 174.312 174.600 0.041 0.000 1.091 12 S CA -0.581 57.664 58.200 0.076 0.000 1.032 12 S CB 2.281 65.525 63.200 0.073 0.000 1.064 12 S HN 0.701 nan 8.310 nan 0.000 0.508 13 T N 0.039 114.611 114.554 0.030 0.000 2.718 13 T HA 0.606 4.956 4.350 0.000 0.000 0.306 13 T C -1.356 173.339 174.700 -0.009 0.000 1.485 13 T CA -0.526 61.575 62.100 0.002 0.000 0.997 13 T CB 1.204 70.064 68.868 -0.014 0.000 1.504 13 T HN 0.777 nan 8.240 nan 0.000 0.497 14 S N 0.450 116.135 115.700 -0.026 0.000 2.664 14 S HA 0.670 5.140 4.470 0.000 0.000 0.304 14 S C -0.308 174.266 174.600 -0.043 0.000 1.099 14 S CA -0.727 57.449 58.200 -0.040 0.000 1.003 14 S CB 1.592 64.767 63.200 -0.043 0.000 1.092 14 S HN 0.668 nan 8.310 nan 0.000 0.525 15 V N 1.920 121.806 119.914 -0.047 0.000 2.617 15 V HA 0.358 4.478 4.120 0.000 0.000 0.304 15 V C 1.496 177.563 176.094 -0.045 0.000 1.040 15 V CA 1.790 64.065 62.300 -0.043 0.000 1.149 15 V CB -0.049 31.750 31.823 -0.041 0.000 0.914 15 V HN 1.326 nan 8.190 nan 0.000 0.487 16 G N 3.648 112.419 108.800 -0.049 0.000 2.217 16 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 16 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 16 G C 0.007 174.872 174.900 -0.057 0.000 0.990 16 G CA 0.187 45.257 45.100 -0.050 0.000 0.627 16 G HN 0.670 nan 8.290 nan 0.000 0.522 17 D N -0.341 120.023 120.400 -0.060 0.000 2.451 17 D HA 0.640 5.280 4.640 0.000 0.000 0.259 17 D C 0.727 176.976 176.300 -0.086 0.000 1.201 17 D CA -0.326 53.637 54.000 -0.062 0.000 1.028 17 D CB 0.562 41.332 40.800 -0.051 0.000 1.095 17 D HN 0.388 nan 8.370 nan 0.000 0.539 18 R N 0.135 120.584 120.500 -0.085 0.000 2.562 18 R HA 0.681 5.021 4.340 0.000 0.000 0.298 18 R C -1.753 174.483 176.300 -0.106 0.000 0.961 18 R CA -0.697 55.337 56.100 -0.109 0.000 0.881 18 R CB 1.362 31.605 30.300 -0.096 0.000 1.159 18 R HN 0.226 nan 8.270 nan 0.000 0.450 19 V N 2.376 122.206 119.914 -0.139 0.000 3.007 19 V HA 0.593 4.713 4.120 0.000 0.000 0.311 19 V C -1.418 174.579 176.094 -0.162 0.000 1.120 19 V CA -0.395 61.829 62.300 -0.127 0.000 0.980 19 V CB 2.814 34.563 31.823 -0.124 0.000 1.033 19 V HN 0.896 nan 8.190 nan 0.000 0.429 20 S N 3.426 119.050 115.700 -0.126 0.000 2.647 20 S HA 0.623 5.093 4.470 0.000 0.000 0.300 20 S C -0.912 173.632 174.600 -0.093 0.000 1.129 20 S CA -0.436 57.685 58.200 -0.132 0.000 1.029 20 S CB 1.676 64.822 63.200 -0.090 0.000 1.007 20 S HN 0.631 nan 8.310 nan 0.000 0.484 21 V N 3.781 123.615 119.914 -0.133 0.000 2.439 21 V HA 0.537 4.657 4.120 0.000 0.000 0.282 21 V C 0.663 176.819 176.094 0.104 0.000 1.039 21 V CA -0.637 61.650 62.300 -0.022 0.000 0.913 21 V CB 1.466 33.254 31.823 -0.059 0.000 0.983 21 V HN 0.968 nan 8.190 nan 0.000 0.460 22 T N 1.161 115.824 114.554 0.182 0.000 2.929 22 T HA 0.615 4.965 4.350 0.000 0.000 0.284 22 T C -0.481 174.415 174.700 0.327 0.000 1.014 22 T CA -0.713 61.529 62.100 0.237 0.000 1.051 22 T CB 1.548 70.496 68.868 0.133 0.000 1.028 22 T HN 0.791 nan 8.240 nan 0.000 0.485 23 c N 2.835 121.639 118.600 0.340 0.000 2.551 23 c HA 0.737 5.307 4.570 0.000 0.000 0.332 23 c C -0.810 173.423 174.090 0.238 0.000 1.139 23 c CA -0.714 55.761 56.329 0.244 0.000 1.328 23 c CB 0.538 43.128 42.510 0.134 0.000 1.903 23 c HN 1.183 nan 8.230 nan 0.000 0.459 24 K N 4.097 124.587 120.400 0.150 0.000 2.270 24 K HA 0.807 5.127 4.320 0.000 0.000 0.255 24 K C -0.536 176.128 176.600 0.107 0.000 0.936 24 K CA -0.218 56.152 56.287 0.139 0.000 0.809 24 K CB 1.777 34.326 32.500 0.081 0.000 1.131 24 K HN 0.889 nan 8.250 nan 0.000 0.427 25 A N 1.689 124.589 122.820 0.133 0.000 2.324 25 A HA 0.274 4.594 4.320 0.000 0.000 0.330 25 A C 0.767 178.376 177.584 0.042 0.000 1.165 25 A CA -0.463 51.610 52.037 0.060 0.000 0.813 25 A CB 1.064 20.105 19.000 0.068 0.000 1.197 25 A HN 0.882 nan 8.150 nan 0.000 0.484 26 S N 1.164 116.873 115.700 0.014 0.000 2.507 26 S HA 0.018 4.488 4.470 0.000 0.000 0.235 26 S C 0.588 175.192 174.600 0.005 0.000 0.988 26 S CA 0.746 58.952 58.200 0.010 0.000 0.944 26 S CB -0.143 63.059 63.200 0.004 0.000 0.762 26 S HN 0.701 nan 8.310 nan 0.000 0.526 27 Q N 0.596 120.398 119.800 0.002 0.000 2.511 27 Q HA 0.348 4.689 4.340 0.000 0.000 0.289 27 Q C -1.442 174.561 176.000 0.004 0.000 1.021 27 Q CA -0.774 55.027 55.803 -0.002 0.000 0.785 27 Q CB 0.860 29.590 28.738 -0.013 0.000 1.472 27 Q HN 0.226 nan 8.270 nan 0.000 0.411 28 N N 1.238 119.939 118.700 0.001 0.000 2.414 28 N HA -0.000 4.740 4.740 0.000 0.000 0.268 28 N C 0.395 175.902 175.510 -0.006 0.000 1.286 28 N CA 0.385 53.440 53.050 0.008 0.000 0.896 28 N CB 0.565 39.048 38.487 -0.006 0.000 1.093 28 N HN 0.469 nan 8.380 nan 0.000 0.480 29 V N 1.586 121.513 119.914 0.021 0.000 3.214 29 V HA 0.449 4.569 4.120 0.000 0.000 0.330 29 V C 1.314 177.376 176.094 -0.053 0.000 1.403 29 V CA 0.286 62.545 62.300 -0.068 0.000 1.143 29 V CB -0.379 31.327 31.823 -0.195 0.000 1.098 29 V HN 0.751 nan 8.190 nan 0.000 0.463 30 G N 2.419 111.235 108.800 0.028 0.000 2.591 30 G HA2 -0.371 3.589 3.960 0.000 0.000 0.298 30 G HA3 -0.371 3.589 3.960 0.000 0.000 0.298 30 G C 0.782 175.740 174.900 0.097 0.000 1.195 30 G CA 1.330 46.442 45.100 0.020 0.000 0.989 30 G HN 1.572 nan 8.290 nan 0.000 0.551 31 T N -2.033 112.528 114.554 0.012 0.000 3.215 31 T HA 0.362 4.712 4.350 0.000 0.000 0.271 31 T C 0.568 175.163 174.700 -0.176 0.000 1.012 31 T CA 0.707 62.825 62.100 0.031 0.000 0.899 31 T CB -0.394 68.456 68.868 -0.030 0.000 1.089 31 T HN 0.573 nan 8.240 nan 0.000 0.552 32 N N 1.399 119.859 118.700 -0.401 0.000 3.243 32 N HA 0.348 5.088 4.740 0.000 0.000 0.310 32 N C -0.963 173.653 175.510 -1.489 0.000 1.313 32 N CA -0.299 52.118 53.050 -1.055 0.000 1.204 32 N CB 0.380 38.271 38.487 -0.993 0.000 1.483 32 N HN 0.227 nan 8.380 nan 0.000 0.553 33 V N 0.747 120.148 119.914 -0.856 0.000 2.656 33 V HA 0.716 4.836 4.120 0.000 0.000 0.307 33 V C -0.159 175.823 176.094 -0.186 0.000 1.051 33 V CA -0.895 60.977 62.300 -0.714 0.000 0.893 33 V CB 1.720 32.841 31.823 -1.170 0.000 0.999 33 V HN 0.292 nan 8.190 nan 0.000 0.426 34 A N 3.508 126.264 122.820 -0.106 0.000 2.322 34 A HA 0.943 5.263 4.320 0.000 0.000 0.327 34 A C -1.718 175.727 177.584 -0.232 0.000 1.134 34 A CA -0.566 51.460 52.037 -0.019 0.000 0.831 34 A CB 1.171 20.218 19.000 0.077 0.000 1.288 34 A HN 0.810 nan 8.150 nan 0.000 0.472 35 W N -0.812 120.414 121.300 -0.124 0.000 2.915 35 W HA 0.659 5.319 4.660 0.000 0.000 0.337 35 W C -1.430 174.970 176.519 -0.198 0.000 1.102 35 W CA 0.011 57.359 57.345 0.004 0.000 1.224 35 W CB 1.797 31.316 29.460 0.098 0.000 1.416 35 W HN 0.619 nan 8.180 nan 0.000 0.503 36 Y N 0.938 121.579 120.300 0.570 0.000 2.512 36 Y HA 0.359 4.909 4.550 0.000 0.000 0.348 36 Y C -0.174 175.943 175.900 0.362 0.000 0.990 36 Y CA -1.339 56.995 58.100 0.390 0.000 1.033 36 Y CB 2.265 40.925 38.460 0.332 0.000 1.259 36 Y HN 0.283 nan 8.280 nan 0.000 0.461 37 Q N 2.790 122.781 119.800 0.318 0.000 2.282 37 Q HA 0.519 4.860 4.340 0.000 0.000 0.260 37 Q C -1.464 174.558 176.000 0.036 0.000 0.964 37 Q CA -1.056 54.756 55.803 0.014 0.000 0.880 37 Q CB 1.499 30.217 28.738 -0.032 0.000 1.286 37 Q HN 0.589 nan 8.270 nan 0.000 0.445 38 K N 2.869 123.242 120.400 -0.045 0.000 2.541 38 K HA 0.402 4.722 4.320 0.000 0.000 0.250 38 K C -1.788 174.799 176.600 -0.022 0.000 0.950 38 K CA -0.387 55.921 56.287 0.035 0.000 0.805 38 K CB 1.476 34.087 32.500 0.185 0.000 1.166 38 K HN 0.447 nan 8.250 nan 0.000 0.430 39 K N 4.423 124.814 120.400 -0.014 0.000 2.207 39 K HA 0.476 4.796 4.320 0.000 0.000 0.255 39 K C -2.506 174.095 176.600 0.002 0.000 0.941 39 K CA -2.386 53.895 56.287 -0.009 0.000 0.825 39 K CB 1.618 34.115 32.500 -0.004 0.000 1.119 39 K HN 0.400 nan 8.250 nan 0.000 0.430 40 P HA -0.039 nan 4.420 nan 0.000 0.263 40 P C 0.481 177.781 177.300 0.001 0.000 1.195 40 P CA 0.857 63.962 63.100 0.008 0.000 0.762 40 P CB 0.456 32.165 31.700 0.015 0.000 0.799 41 G N 1.828 110.624 108.800 -0.007 0.000 2.179 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 41 G C -0.027 174.865 174.900 -0.014 0.000 0.977 41 G CA -0.204 44.890 45.100 -0.010 0.000 0.641 41 G HN 0.581 nan 8.290 nan 0.000 0.533 42 Q N 0.025 119.816 119.800 -0.016 0.000 2.413 42 Q HA 0.618 4.958 4.340 0.000 0.000 0.276 42 Q C 0.255 176.237 176.000 -0.029 0.000 1.099 42 Q CA -0.204 55.589 55.803 -0.017 0.000 0.814 42 Q CB 1.989 30.722 28.738 -0.009 0.000 1.379 42 Q HN 0.559 nan 8.270 nan 0.000 0.436 43 S N 0.565 116.246 115.700 -0.031 0.000 2.603 43 S HA 0.419 4.889 4.470 0.000 0.000 0.268 43 S C -2.391 172.189 174.600 -0.033 0.000 1.317 43 S CA -1.161 57.011 58.200 -0.046 0.000 1.012 43 S CB 0.153 63.328 63.200 -0.043 0.000 0.926 43 S HN 0.283 nan 8.310 nan 0.000 0.539 44 P HA 0.172 nan 4.420 nan 0.000 0.262 44 P C -0.812 176.533 177.300 0.075 0.000 1.182 44 P CA 0.028 63.131 63.100 0.005 0.000 0.761 44 P CB 0.223 31.856 31.700 -0.112 0.000 0.795 45 K N 5.172 125.639 120.400 0.112 0.000 2.263 45 K HA 0.407 4.727 4.320 0.000 0.000 0.272 45 K C -2.610 174.058 176.600 0.113 0.000 1.033 45 K CA -2.324 53.997 56.287 0.057 0.000 0.884 45 K CB 0.576 33.075 32.500 -0.002 0.000 1.107 45 K HN 0.202 nan 8.250 nan 0.000 0.460 46 P HA 0.016 nan 4.420 nan 0.000 0.271 46 P C -0.406 176.841 177.300 -0.088 0.000 1.226 46 P CA 0.035 63.036 63.100 -0.165 0.000 0.765 46 P CB 0.757 32.089 31.700 -0.612 0.000 0.835 47 L N 1.855 123.111 121.223 0.055 0.000 2.349 47 L HA 0.256 4.596 4.340 0.000 0.000 0.200 47 L C 0.843 177.902 176.870 0.315 0.000 1.064 47 L CA 0.793 55.711 54.840 0.131 0.000 0.821 47 L CB -0.117 41.969 42.059 0.045 0.000 1.027 47 L HN 0.308 nan 8.230 nan 0.000 0.476 48 M N -0.432 119.341 119.600 0.288 0.000 2.395 48 M HA 0.236 4.716 4.480 0.000 0.000 0.307 48 M C -0.369 175.996 176.300 0.107 0.000 1.091 48 M CA -0.504 54.889 55.300 0.155 0.000 0.919 48 M CB 1.653 34.388 32.600 0.225 0.000 1.662 48 M HN 0.118 nan 8.290 nan 0.000 0.440 49 Y N -0.462 119.751 120.300 -0.145 0.000 2.444 49 Y HA 0.520 5.070 4.550 0.000 0.000 0.249 49 Y C 0.434 176.321 175.900 -0.022 0.000 1.134 49 Y CA -0.276 57.685 58.100 -0.232 0.000 1.261 49 Y CB 0.167 38.202 38.460 -0.709 0.000 1.143 49 Y HN 0.605 nan 8.280 nan 0.000 0.523 50 S N -1.128 114.482 115.700 -0.149 0.000 2.656 50 S HA 0.704 5.174 4.470 0.000 0.000 0.273 50 S C 0.912 175.447 174.600 -0.109 0.000 1.168 50 S CA -0.632 57.570 58.200 0.004 0.000 0.817 50 S CB 1.033 64.215 63.200 -0.030 0.000 1.146 50 S HN 0.313 nan 8.310 nan 0.000 0.475 51 A N 1.485 124.253 122.820 -0.086 0.000 1.927 51 A HA -0.054 4.266 4.320 0.000 0.000 0.220 51 A C 1.957 179.573 177.584 0.054 0.000 1.185 51 A CA 2.550 54.635 52.037 0.079 0.000 0.639 51 A CB -1.254 17.860 19.000 0.190 0.000 0.820 51 A HN 1.742 nan 8.150 nan 0.000 0.451 52 S N -3.086 112.510 115.700 -0.174 0.000 2.629 52 S HA 0.383 4.854 4.470 0.000 0.000 0.236 52 S C -0.101 174.495 174.600 -0.007 0.000 1.010 52 S CA -0.676 57.465 58.200 -0.097 0.000 0.981 52 S CB -0.273 62.879 63.200 -0.080 0.000 0.919 52 S HN 0.464 nan 8.310 nan 0.000 0.514 53 Y N 1.624 121.762 120.300 -0.271 0.000 2.335 53 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 53 Y C 0.392 175.925 175.900 -0.612 0.000 0.977 53 Y CA -1.324 56.479 58.100 -0.495 0.000 1.114 53 Y CB 1.240 39.189 38.460 -0.852 0.000 1.182 53 Y HN 0.074 nan 8.280 nan 0.000 0.463 54 R N 2.959 123.400 120.500 -0.098 0.000 2.312 54 R HA 0.291 4.631 4.340 0.000 0.000 0.311 54 R C -1.250 175.165 176.300 0.191 0.000 1.004 54 R CA -0.512 55.618 56.100 0.050 0.000 0.902 54 R CB 0.773 31.135 30.300 0.103 0.000 1.073 54 R HN 0.654 nan 8.270 nan 0.000 0.457 55 Y N 1.824 122.275 120.300 0.251 0.000 2.578 55 Y HA -0.083 4.467 4.550 0.000 0.000 0.339 55 Y C 0.981 176.962 175.900 0.135 0.000 1.231 55 Y CA 0.724 58.974 58.100 0.250 0.000 1.461 55 Y CB 0.769 39.318 38.460 0.149 0.000 1.323 55 Y HN 0.667 nan 8.280 nan 0.000 0.590 56 S N 1.277 117.141 115.700 0.275 0.000 2.563 56 S HA 0.323 4.793 4.470 0.000 0.000 0.284 56 S C 1.224 175.903 174.600 0.132 0.000 1.331 56 S CA -0.120 58.174 58.200 0.158 0.000 1.047 56 S CB 0.704 63.966 63.200 0.104 0.000 0.859 56 S HN 1.377 nan 8.310 nan 0.000 0.514 57 G N 0.795 109.652 108.800 0.095 0.000 2.253 57 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 57 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 57 G C 0.087 175.028 174.900 0.068 0.000 0.998 57 G CA -0.037 45.105 45.100 0.070 0.000 0.621 57 G HN 1.243 nan 8.290 nan 0.000 0.524 58 V N 3.194 123.160 119.914 0.086 0.000 2.508 58 V HA 0.394 4.514 4.120 0.000 0.000 0.281 58 V C -1.189 174.979 176.094 0.123 0.000 1.041 58 V CA -1.071 61.264 62.300 0.058 0.000 1.016 58 V CB 1.039 32.886 31.823 0.039 0.000 0.984 58 V HN 0.193 nan 8.190 nan 0.000 0.478 59 P HA 0.048 nan 4.420 nan 0.000 0.267 59 P C 0.272 177.719 177.300 0.245 0.000 1.200 59 P CA -0.116 63.116 63.100 0.221 0.000 0.772 59 P CB 0.417 32.285 31.700 0.279 0.000 0.855 60 D N 2.521 123.006 120.400 0.142 0.000 2.363 60 D HA -0.119 4.522 4.640 0.000 0.000 0.226 60 D C 1.063 177.398 176.300 0.059 0.000 1.020 60 D CA 0.453 54.515 54.000 0.103 0.000 0.892 60 D CB -0.316 40.521 40.800 0.061 0.000 0.900 60 D HN 0.412 nan 8.370 nan 0.000 0.531 61 R N -0.395 120.126 120.500 0.036 0.000 2.307 61 R HA 0.061 4.401 4.340 0.000 0.000 0.199 61 R C -0.125 176.030 176.300 -0.241 0.000 1.000 61 R CA -0.009 56.024 56.100 -0.113 0.000 1.023 61 R CB -0.654 29.534 30.300 -0.187 0.000 0.908 61 R HN 0.057 nan 8.270 nan 0.000 0.473 62 F N 1.761 121.684 119.950 -0.044 0.000 2.411 62 F HA 0.281 4.808 4.527 0.000 0.000 0.355 62 F C 0.254 176.007 175.800 -0.079 0.000 1.117 62 F CA -0.019 57.933 58.000 -0.079 0.000 1.139 62 F CB 1.882 40.861 39.000 -0.035 0.000 1.120 62 F HN -0.211 nan 8.300 nan 0.000 0.493 63 T N 2.532 117.079 114.554 -0.012 0.000 2.881 63 T HA 0.571 4.921 4.350 0.000 0.000 0.290 63 T C 0.008 174.654 174.700 -0.090 0.000 1.000 63 T CA -0.840 61.243 62.100 -0.029 0.000 0.978 63 T CB 1.522 70.360 68.868 -0.050 0.000 0.997 63 T HN 0.765 nan 8.240 nan 0.000 0.443 64 G N 1.667 110.437 108.800 -0.049 0.000 2.389 64 G HA2 0.660 4.620 3.960 0.000 0.000 0.328 64 G HA3 0.660 4.620 3.960 0.000 0.000 0.328 64 G C -0.412 174.499 174.900 0.018 0.000 1.133 64 G CA -0.492 44.581 45.100 -0.044 0.000 0.891 64 G HN 0.868 nan 8.290 nan 0.000 0.485 65 S N -0.187 115.552 115.700 0.064 0.000 2.671 65 S HA 0.952 5.422 4.470 0.000 0.000 0.277 65 S C 0.092 174.753 174.600 0.101 0.000 1.165 65 S CA 0.154 58.388 58.200 0.057 0.000 0.822 65 S CB 1.586 64.784 63.200 -0.004 0.000 1.150 65 S HN 2.592 nan 8.310 nan 0.000 0.479 66 G N 0.006 108.792 108.800 -0.024 0.000 2.566 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.599 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.599 66 G C -0.410 174.313 174.900 -0.296 0.000 1.292 66 G CA 0.220 45.190 45.100 -0.216 0.000 0.922 66 G HN 2.552 nan 8.290 nan 0.000 0.514 67 S N -1.803 113.495 115.700 -0.670 0.000 2.611 67 S HA 0.895 5.365 4.470 0.000 0.000 0.270 67 S C 1.110 175.409 174.600 -0.502 0.000 1.131 67 S CA 0.726 58.695 58.200 -0.386 0.000 0.826 67 S CB 1.166 64.273 63.200 -0.155 0.000 1.095 67 S HN 3.246 nan 8.310 nan 0.000 0.461 68 G N 1.549 110.278 108.800 -0.118 0.000 3.031 68 G HA2 -0.301 3.659 3.960 0.000 0.000 0.289 68 G HA3 -0.301 3.659 3.960 0.000 0.000 0.289 68 G C 0.869 175.782 174.900 0.021 0.000 1.393 68 G CA 1.333 46.396 45.100 -0.062 0.000 1.010 68 G HN 2.324 nan 8.290 nan 0.000 0.579 69 T N -2.236 112.262 114.554 -0.093 0.000 3.040 69 T HA 0.450 4.800 4.350 0.000 0.000 0.266 69 T C -0.023 174.637 174.700 -0.067 0.000 1.005 69 T CA 1.025 63.138 62.100 0.022 0.000 0.906 69 T CB 0.675 69.547 68.868 0.006 0.000 1.082 69 T HN 0.474 nan 8.240 nan 0.000 0.531 70 D N 0.987 121.102 120.400 -0.475 0.000 2.542 70 D HA 0.466 5.107 4.640 0.000 0.000 0.252 70 D C -1.463 174.433 176.300 -0.673 0.000 1.222 70 D CA -0.294 53.496 54.000 -0.350 0.000 0.895 70 D CB 1.491 42.167 40.800 -0.205 0.000 1.207 70 D HN 0.212 nan 8.370 nan 0.000 0.558 71 F N 0.331 120.334 119.950 0.089 0.000 2.546 71 F HA 0.472 4.999 4.527 0.000 0.000 0.320 71 F C 0.634 176.609 175.800 0.293 0.000 1.076 71 F CA -0.504 57.607 58.000 0.184 0.000 0.928 71 F CB 2.353 41.471 39.000 0.196 0.000 1.189 71 F HN -0.108 nan 8.300 nan 0.000 0.465 72 T N 3.166 117.962 114.554 0.403 0.000 2.921 72 T HA 0.499 4.849 4.350 0.000 0.000 0.297 72 T C -1.593 173.033 174.700 -0.124 0.000 1.013 72 T CA -0.469 61.730 62.100 0.165 0.000 0.990 72 T CB 1.711 70.596 68.868 0.027 0.000 1.023 72 T HN 0.430 nan 8.240 nan 0.000 0.447 73 L N 3.213 124.071 121.223 -0.609 0.000 2.296 73 L HA 0.708 5.049 4.340 0.000 0.000 0.286 73 L C -0.428 176.147 176.870 -0.491 0.000 1.023 73 L CA 0.244 54.540 54.840 -0.906 0.000 0.812 73 L CB 1.384 42.417 42.059 -1.710 0.000 1.223 73 L HN 0.619 nan 8.230 nan 0.000 0.421 74 T N 6.541 120.889 114.554 -0.344 0.000 2.824 74 T HA 0.613 4.963 4.350 0.000 0.000 0.282 74 T C -0.388 174.125 174.700 -0.313 0.000 0.993 74 T CA -0.154 61.784 62.100 -0.269 0.000 0.967 74 T CB 0.868 69.630 68.868 -0.178 0.000 0.960 74 T HN 0.413 nan 8.240 nan 0.000 0.441 75 I N 3.393 123.742 120.570 -0.368 0.000 2.411 75 I HA 0.350 4.520 4.170 0.000 0.000 0.284 75 I C 0.560 176.470 176.117 -0.345 0.000 1.012 75 I CA -0.774 60.217 61.300 -0.515 0.000 1.119 75 I CB 1.609 39.219 38.000 -0.649 0.000 1.261 75 I HN 0.617 nan 8.210 nan 0.000 0.448 76 S N 3.979 119.499 115.700 -0.301 0.000 2.646 76 S HA 0.359 4.829 4.470 0.000 0.000 0.276 76 S C 0.491 174.977 174.600 -0.191 0.000 1.222 76 S CA -0.582 57.498 58.200 -0.200 0.000 1.014 76 S CB 1.337 64.450 63.200 -0.145 0.000 0.991 76 S HN 0.753 nan 8.310 nan 0.000 0.533 77 N N 0.233 118.855 118.700 -0.131 0.000 2.705 77 N HA -0.155 4.585 4.740 0.000 0.000 0.255 77 N C -0.545 174.896 175.510 -0.115 0.000 1.008 77 N CA 0.498 53.487 53.050 -0.103 0.000 0.742 77 N CB -1.693 36.746 38.487 -0.079 0.000 0.906 77 N HN 0.623 nan 8.380 nan 0.000 0.541 78 V N 1.500 121.339 119.914 -0.125 0.000 2.617 78 V HA -0.066 4.054 4.120 0.000 0.000 0.304 78 V C 0.968 177.024 176.094 -0.063 0.000 1.040 78 V CA 0.484 62.712 62.300 -0.120 0.000 1.149 78 V CB 0.892 32.654 31.823 -0.102 0.000 0.914 78 V HN 0.330 nan 8.190 nan 0.000 0.487 79 Q N 2.904 122.683 119.800 -0.036 0.000 2.240 79 Q HA 0.364 4.704 4.340 0.000 0.000 0.260 79 Q C 1.373 177.389 176.000 0.027 0.000 1.018 79 Q CA -0.006 55.797 55.803 0.001 0.000 0.898 79 Q CB 1.393 30.145 28.738 0.022 0.000 1.301 79 Q HN 0.834 nan 8.270 nan 0.000 0.469 80 S N 0.173 115.887 115.700 0.024 0.000 2.383 80 S HA -0.167 4.303 4.470 0.000 0.000 0.227 80 S C 1.216 175.851 174.600 0.057 0.000 1.026 80 S CA 1.356 59.573 58.200 0.029 0.000 0.981 80 S CB -0.163 63.044 63.200 0.012 0.000 0.818 80 S HN 0.716 nan 8.310 nan 0.000 0.472 81 E N 1.655 121.897 120.200 0.069 0.000 2.515 81 E HA -0.121 4.230 4.350 0.000 0.000 0.201 81 E C 0.065 176.755 176.600 0.149 0.000 1.071 81 E CA 0.721 57.176 56.400 0.092 0.000 0.880 81 E CB -0.471 29.280 29.700 0.086 0.000 0.828 81 E HN 0.482 nan 8.360 nan 0.000 0.540 82 D N 0.913 121.418 120.400 0.174 0.000 2.340 82 D HA 0.056 4.696 4.640 0.000 0.000 0.220 82 D C 0.575 177.051 176.300 0.294 0.000 1.039 82 D CA -0.089 54.085 54.000 0.291 0.000 0.866 82 D CB 0.022 40.955 40.800 0.221 0.000 0.913 82 D HN 0.202 nan 8.370 nan 0.000 0.523 83 L N 1.008 122.337 121.223 0.177 0.000 2.534 83 L HA 0.292 4.632 4.340 0.000 0.000 0.271 83 L C -0.152 176.782 176.870 0.106 0.000 1.178 83 L CA 0.382 55.311 54.840 0.148 0.000 0.907 83 L CB 0.033 42.150 42.059 0.096 0.000 1.164 83 L HN 0.035 nan 8.230 nan 0.000 0.482 84 A N 4.064 126.930 122.820 0.076 0.000 2.517 84 A HA 0.325 4.645 4.320 0.000 0.000 0.296 84 A C -1.322 176.154 177.584 -0.179 0.000 0.983 84 A CA -0.776 51.199 52.037 -0.103 0.000 0.634 84 A CB 0.315 19.153 19.000 -0.270 0.000 1.341 84 A HN 0.650 nan 8.150 nan 0.000 0.438 85 E N -0.002 120.044 120.200 -0.256 0.000 2.216 85 E HA 0.608 4.958 4.350 0.000 0.000 0.279 85 E C -1.695 174.607 176.600 -0.497 0.000 0.997 85 E CA -0.305 55.923 56.400 -0.285 0.000 0.817 85 E CB 0.753 30.325 29.700 -0.213 0.000 1.096 85 E HN 0.478 nan 8.360 nan 0.000 0.393 86 Y N 3.090 123.324 120.300 -0.111 0.000 2.328 86 Y HA 0.379 4.929 4.550 0.000 0.000 0.336 86 Y C -0.803 175.114 175.900 0.028 0.000 0.960 86 Y CA -0.582 57.585 58.100 0.111 0.000 1.134 86 Y CB 0.960 39.525 38.460 0.174 0.000 1.166 86 Y HN 0.392 nan 8.280 nan 0.000 0.464 87 F N 2.473 122.730 119.950 0.511 0.000 2.495 87 F HA 0.583 5.110 4.527 0.000 0.000 0.327 87 F C 0.164 176.173 175.800 0.349 0.000 1.103 87 F CA -1.130 57.111 58.000 0.402 0.000 0.949 87 F CB 1.155 40.352 39.000 0.328 0.000 1.142 87 F HN 0.540 nan 8.300 nan 0.000 0.457 88 c N 1.644 120.278 118.600 0.056 0.000 2.335 88 c HA 0.843 5.413 4.570 0.000 0.000 0.363 88 c C -0.610 173.371 174.090 -0.182 0.000 1.198 88 c CA -0.553 55.422 56.329 -0.590 0.000 2.279 88 c CB 1.478 43.284 42.510 -1.175 0.000 2.334 88 c HN 0.882 nan 8.230 nan 0.000 0.559 89 Q N 1.100 120.670 119.800 -0.384 0.000 2.352 89 Q HA 0.405 4.745 4.340 0.000 0.000 0.270 89 Q C -1.680 174.055 176.000 -0.442 0.000 1.006 89 Q CA -0.051 55.477 55.803 -0.458 0.000 0.880 89 Q CB 2.231 30.635 28.738 -0.557 0.000 1.392 89 Q HN 0.975 nan 8.270 nan 0.000 0.401 90 Q N 2.100 121.633 119.800 -0.444 0.000 2.230 90 Q HA 0.506 4.846 4.340 0.000 0.000 0.253 90 Q C -0.699 175.092 176.000 -0.349 0.000 0.919 90 Q CA -0.348 55.156 55.803 -0.498 0.000 0.908 90 Q CB 0.600 29.075 28.738 -0.439 0.000 1.245 90 Q HN 0.592 nan 8.270 nan 0.000 0.437 91 F N -0.133 119.653 119.950 -0.274 0.000 2.815 91 F HA 0.493 5.020 4.527 0.000 0.000 0.335 91 F C 0.504 176.150 175.800 -0.258 0.000 1.179 91 F CA -0.929 56.914 58.000 -0.262 0.000 1.204 91 F CB -0.142 38.742 39.000 -0.192 0.000 1.050 91 F HN 0.693 nan 8.300 nan 0.000 0.510 92 N N 2.285 120.744 118.700 -0.403 0.000 2.270 92 N HA -0.070 4.670 4.740 0.000 0.000 0.181 92 N C 0.253 175.636 175.510 -0.211 0.000 1.016 92 N CA 0.762 53.644 53.050 -0.281 0.000 0.870 92 N CB 0.404 38.722 38.487 -0.282 0.000 0.979 92 N HN 0.652 nan 8.380 nan 0.000 0.431 93 R N -1.654 118.694 120.500 -0.253 0.000 2.712 93 R HA 0.189 4.529 4.340 0.000 0.000 0.272 93 R C -1.567 174.556 176.300 -0.295 0.000 1.032 93 R CA -0.796 55.152 56.100 -0.252 0.000 0.874 93 R CB 0.254 30.489 30.300 -0.109 0.000 1.256 93 R HN -0.145 nan 8.270 nan 0.000 0.468 94 Y N 1.337 121.637 120.300 0.001 0.000 2.299 94 Y HA 0.349 4.899 4.550 0.000 0.000 0.326 94 Y C -1.461 174.436 175.900 -0.004 0.000 1.164 94 Y CA -1.563 56.538 58.100 0.002 0.000 1.234 94 Y CB 0.744 39.209 38.460 0.009 0.000 1.219 94 Y HN 0.419 nan 8.280 nan 0.000 0.497 95 P HA 0.153 nan 4.420 nan 0.000 0.278 95 P C -0.883 176.468 177.300 0.086 0.000 1.238 95 P CA -0.415 62.792 63.100 0.178 0.000 0.794 95 P CB 0.962 32.726 31.700 0.106 0.000 0.955 96 L N 2.186 123.480 121.223 0.118 0.000 2.559 96 L HA 0.141 4.481 4.340 0.000 0.000 0.274 96 L C 1.155 178.002 176.870 -0.039 0.000 1.205 96 L CA 0.496 55.326 54.840 -0.017 0.000 0.907 96 L CB -0.377 41.694 42.059 0.021 0.000 1.153 96 L HN 0.559 nan 8.230 nan 0.000 0.490 97 T N -0.460 114.008 114.554 -0.143 0.000 2.916 97 T HA 0.704 5.055 4.350 0.000 0.000 0.292 97 T C -0.643 173.930 174.700 -0.212 0.000 1.055 97 T CA -0.749 61.309 62.100 -0.070 0.000 1.009 97 T CB 1.751 70.604 68.868 -0.026 0.000 1.118 97 T HN 0.139 nan 8.240 nan 0.000 0.497 98 F N -0.087 119.841 119.950 -0.036 0.000 2.561 98 F HA 0.699 5.226 4.527 0.000 0.000 0.321 98 F C 1.120 176.938 175.800 0.031 0.000 1.065 98 F CA -0.633 57.357 58.000 -0.016 0.000 0.934 98 F CB 1.964 40.929 39.000 -0.058 0.000 1.215 98 F HN 1.016 nan 8.300 nan 0.000 0.471 99 G N -0.127 108.843 108.800 0.284 0.000 2.616 99 G HA2 0.342 4.302 3.960 0.000 0.000 0.268 99 G HA3 0.342 4.302 3.960 0.000 0.000 0.268 99 G C 0.501 175.606 174.900 0.342 0.000 1.213 99 G CA -0.201 45.028 45.100 0.215 0.000 0.926 99 G HN 0.711 nan 8.290 nan 0.000 0.523 100 S N -1.226 114.595 115.700 0.203 0.000 2.562 100 S HA 0.418 4.888 4.470 0.000 0.000 0.221 100 S C 1.196 175.852 174.600 0.093 0.000 0.975 100 S CA 0.498 58.810 58.200 0.186 0.000 0.918 100 S CB -0.372 62.879 63.200 0.084 0.000 0.772 100 S HN 2.279 nan 8.310 nan 0.000 0.531 101 G N -0.128 108.578 108.800 -0.157 0.000 2.712 101 G HA2 0.061 4.021 3.960 0.000 0.000 0.686 101 G HA3 0.061 4.021 3.960 0.000 0.000 0.686 101 G C -0.728 173.942 174.900 -0.383 0.000 1.181 101 G CA -0.608 44.013 45.100 -0.798 0.000 0.762 101 G HN 0.366 nan 8.290 nan 0.000 0.641 102 T N 2.447 116.815 114.554 -0.310 0.000 2.881 102 T HA 0.513 4.863 4.350 0.000 0.000 0.291 102 T C 0.121 174.760 174.700 -0.102 0.000 0.990 102 T CA -0.687 61.330 62.100 -0.140 0.000 0.976 102 T CB 1.286 70.170 68.868 0.027 0.000 0.970 102 T HN 0.630 nan 8.240 nan 0.000 0.438 103 K N 2.411 122.695 120.400 -0.192 0.000 2.258 103 K HA 0.433 4.753 4.320 0.000 0.000 0.284 103 K C -0.585 176.085 176.600 0.118 0.000 1.051 103 K CA -0.826 55.420 56.287 -0.069 0.000 0.923 103 K CB 0.980 33.389 32.500 -0.151 0.000 1.046 103 K HN 0.256 nan 8.250 nan 0.000 0.474 104 L N 3.849 125.188 121.223 0.193 0.000 2.265 104 L HA 0.183 4.523 4.340 0.000 0.000 0.288 104 L C -0.594 176.386 176.870 0.184 0.000 1.058 104 L CA 0.317 55.282 54.840 0.208 0.000 0.809 104 L CB 0.591 42.825 42.059 0.292 0.000 1.179 104 L HN 0.562 nan 8.230 nan 0.000 0.429 105 E N 5.777 126.078 120.200 0.168 0.000 2.212 105 E HA 0.399 4.749 4.350 0.000 0.000 0.268 105 E C -1.199 175.463 176.600 0.104 0.000 0.902 105 E CA -0.845 55.643 56.400 0.146 0.000 0.779 105 E CB 2.311 32.106 29.700 0.159 0.000 1.172 105 E HN 0.515 nan 8.360 nan 0.000 0.409 106 L N 2.948 124.223 121.223 0.086 0.000 2.264 106 L HA 0.313 4.653 4.340 0.000 0.000 0.289 106 L C 0.397 177.283 176.870 0.027 0.000 1.044 106 L CA -0.583 54.280 54.840 0.037 0.000 0.807 106 L CB 0.683 42.744 42.059 0.003 0.000 1.192 106 L HN 0.275 nan 8.230 nan 0.000 0.425 107 K N 3.846 124.248 120.400 0.004 0.000 2.380 107 K HA 0.337 4.657 4.320 0.000 0.000 0.267 107 K C -0.157 176.269 176.600 -0.289 0.000 0.990 107 K CA 0.088 56.336 56.287 -0.065 0.000 0.946 107 K CB 0.672 33.168 32.500 -0.007 0.000 0.937 107 K HN 0.625 nan 8.250 nan 0.000 0.491 108 R N -0.834 119.332 120.500 -0.555 0.000 2.888 108 R HA 0.454 4.794 4.340 0.000 0.000 0.277 108 R C -1.860 174.145 176.300 -0.491 0.000 0.981 108 R CA -1.009 54.778 56.100 -0.523 0.000 0.841 108 R CB 0.430 30.401 30.300 -0.549 0.000 1.405 108 R HN 0.479 nan 8.270 nan 0.000 0.472 109 A N 1.224 123.879 122.820 -0.275 0.000 2.409 109 A HA 0.308 4.628 4.320 0.000 0.000 0.267 109 A C -0.706 176.881 177.584 0.005 0.000 1.127 109 A CA -0.267 51.713 52.037 -0.095 0.000 0.795 109 A CB -0.144 18.827 19.000 -0.049 0.000 1.061 109 A HN 0.572 nan 8.150 nan 0.000 0.502 110 D N 1.316 121.818 120.400 0.170 0.000 2.923 110 D HA 0.265 4.905 4.640 0.000 0.000 0.220 110 D C 0.378 176.779 176.300 0.168 0.000 1.099 110 D CA 1.946 56.100 54.000 0.257 0.000 0.807 110 D CB 0.272 41.173 40.800 0.169 0.000 1.155 110 D HN 0.769 nan 8.370 nan 0.000 0.524 111 A N 1.563 124.507 122.820 0.206 0.000 2.454 111 A HA 0.781 5.101 4.320 0.000 0.000 0.302 111 A C -0.596 177.091 177.584 0.173 0.000 1.079 111 A CA -0.595 51.533 52.037 0.152 0.000 0.731 111 A CB 1.692 20.768 19.000 0.126 0.000 1.299 111 A HN 0.543 nan 8.150 nan 0.000 0.413 112 A N 2.310 125.203 122.820 0.121 0.000 2.366 112 A HA 0.660 4.980 4.320 0.000 0.000 0.272 112 A C -1.989 175.663 177.584 0.113 0.000 1.135 112 A CA -1.100 50.993 52.037 0.094 0.000 0.804 112 A CB -0.778 18.254 19.000 0.054 0.000 1.064 112 A HN 0.629 nan 8.150 nan 0.000 0.499 137 N N 2.310 121.096 118.700 0.144 0.000 2.488 137 N HA 0.300 5.040 4.740 0.000 0.000 0.274 137 N C -0.137 175.483 175.510 0.182 0.000 1.111 137 N CA -0.420 52.718 53.050 0.146 0.000 0.974 137 N CB 0.513 39.051 38.487 0.085 0.000 1.089 137 N HN 0.334 nan 8.380 nan 0.000 0.465 138 N N 1.484 120.283 118.700 0.164 0.000 2.825 138 N HA -0.157 4.583 4.740 0.000 0.000 0.253 138 N C -1.354 174.272 175.510 0.193 0.000 1.097 138 N CA 0.590 53.706 53.050 0.110 0.000 0.673 138 N CB -1.332 37.205 38.487 0.082 0.000 0.923 138 N HN 0.448 nan 8.380 nan 0.000 0.561 139 F N -0.779 119.208 119.950 0.061 0.000 2.594 139 F HA 0.866 5.393 4.527 0.000 0.000 0.335 139 F C -0.528 175.352 175.800 0.133 0.000 1.058 139 F CA -1.244 56.800 58.000 0.074 0.000 0.981 139 F CB 1.251 40.271 39.000 0.033 0.000 1.289 139 F HN 0.053 nan 8.300 nan 0.000 0.490 140 Y N 1.711 122.093 120.300 0.138 0.000 2.521 140 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 140 Y C -2.824 173.152 175.900 0.126 0.000 1.121 140 Y CA -1.984 56.134 58.100 0.029 0.000 1.037 140 Y CB 2.159 40.607 38.460 -0.019 0.000 1.330 140 Y HN 0.563 nan 8.280 nan 0.000 0.452 141 P HA 0.188 nan 4.420 nan 0.000 0.323 141 P C -0.117 176.920 177.300 -0.439 0.000 1.319 141 P CA 0.079 62.480 63.100 -1.164 0.000 0.741 141 P CB 1.296 32.529 31.700 -0.778 0.000 1.545 142 K N -0.603 119.586 120.400 -0.353 0.000 2.005 142 K HA -0.037 4.283 4.320 0.000 0.000 0.206 142 K C 0.648 177.304 176.600 0.093 0.000 1.044 142 K CA 0.796 57.019 56.287 -0.107 0.000 0.942 142 K CB -0.647 31.775 32.500 -0.129 0.000 0.727 142 K HN 0.357 nan 8.250 nan 0.000 0.439 165 D N 2.032 122.436 120.400 0.007 0.000 2.264 165 D HA 0.214 4.854 4.640 0.000 0.000 0.249 165 D C 0.272 176.571 176.300 -0.002 0.000 1.070 165 D CA -0.210 53.798 54.000 0.014 0.000 0.912 165 D CB 1.218 42.035 40.800 0.029 0.000 1.193 165 D HN 0.531 nan 8.370 nan 0.000 0.427 166 Q N 1.128 120.931 119.800 0.005 0.000 2.348 166 Q HA -0.132 4.208 4.340 0.000 0.000 0.331 166 Q C -0.553 175.454 176.000 0.011 0.000 1.099 166 Q CA 0.590 56.397 55.803 0.007 0.000 1.021 166 Q CB 0.453 29.219 28.738 0.046 0.000 1.166 166 Q HN 0.362 nan 8.270 nan 0.000 0.393 167 D N 0.503 120.904 120.400 0.001 0.000 2.302 167 D HA 0.058 4.698 4.640 0.000 0.000 0.248 167 D C 0.751 177.060 176.300 0.015 0.000 1.094 167 D CA 0.269 54.272 54.000 0.005 0.000 0.897 167 D CB 0.990 41.788 40.800 -0.003 0.000 1.200 167 D HN 0.515 nan 8.370 nan 0.000 0.429 168 S N 2.999 118.711 115.700 0.020 0.000 2.470 168 S HA -0.022 4.448 4.470 0.000 0.000 0.225 168 S C 1.414 176.028 174.600 0.024 0.000 1.006 168 S CA 0.279 58.496 58.200 0.028 0.000 0.934 168 S CB 0.028 63.247 63.200 0.033 0.000 0.778 168 S HN 0.360 nan 8.310 nan 0.000 0.517 169 K N 1.664 122.074 120.400 0.016 0.000 2.128 169 K HA 0.073 4.394 4.320 0.000 0.000 0.202 169 K C 0.989 177.591 176.600 0.003 0.000 1.050 169 K CA 1.614 57.908 56.287 0.012 0.000 0.966 169 K CB -0.279 32.228 32.500 0.012 0.000 0.759 169 K HN 0.731 nan 8.250 nan 0.000 0.454 170 D N -1.116 119.283 120.400 -0.001 0.000 2.500 170 D HA 0.126 4.766 4.640 0.000 0.000 0.217 170 D C -0.415 175.868 176.300 -0.027 0.000 1.159 170 D CA -0.308 53.685 54.000 -0.013 0.000 0.828 170 D CB 0.505 41.302 40.800 -0.006 0.000 1.039 170 D HN -0.148 nan 8.370 nan 0.000 0.512 171 S N 0.000 115.689 115.700 -0.018 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 171 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517