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 1v9u_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVFITPGS GQFLTTDDFQ SPCALPWYHP TKEISIPGEV KNLVEICQVD DATA SEQUENCE SLVPINNTDT YINSENMYSV VLQSSINAPD KIFSIRTDVA SQPLATTLIG DATA SEQUENCE EISSYFTHWT GSLRFSFMFC GTANTTVKLL LAYTPPGIAE PTTRKDAMLG DATA SEQUENCE THVIWDVGLQ STISMVVPWI SASHYRNTSP GRSTSGYITC WYQTRLVIPP DATA SEQUENCE QTPPTARLLC FVSGCKDFCL RMARDTNLHL QSGAIAQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 L N 3.270 124.497 121.223 0.007 0.000 2.534 2 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 2 L C -1.631 175.249 176.870 0.017 0.000 1.178 2 L CA -1.195 53.651 54.840 0.010 0.000 0.907 2 L CB 0.770 42.834 42.059 0.007 0.000 1.164 2 L HN 0.225 nan 8.230 nan 0.000 0.482 3 P HA 0.024 nan 4.420 nan 0.000 0.261 3 P C -0.480 176.850 177.300 0.050 0.000 1.203 3 P CA -0.011 63.110 63.100 0.035 0.000 0.767 3 P CB 0.712 32.430 31.700 0.030 0.000 0.785 4 V N 1.472 121.427 119.914 0.068 0.000 3.184 4 V HA 0.759 4.879 4.120 -0.000 0.000 0.308 4 V C -1.048 175.164 176.094 0.196 0.000 1.243 4 V CA -0.924 61.435 62.300 0.098 0.000 1.058 4 V CB 2.096 33.953 31.823 0.056 0.000 1.183 4 V HN 0.273 nan 8.190 nan 0.000 0.471 5 F N 0.648 120.590 119.950 -0.013 0.000 2.605 5 F HA 0.693 5.220 4.527 -0.000 0.000 0.320 5 F C -0.730 175.062 175.800 -0.013 0.000 1.159 5 F CA -0.955 57.038 58.000 -0.011 0.000 0.999 5 F CB 1.497 40.491 39.000 -0.009 0.000 1.258 5 F HN 0.506 nan 8.300 nan 0.000 0.464 6 I N 3.854 124.126 120.570 -0.495 0.000 2.696 6 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 6 I C 0.409 176.347 176.117 -0.297 0.000 1.129 6 I CA 0.146 61.249 61.300 -0.329 0.000 1.410 6 I CB 1.083 38.904 38.000 -0.298 0.000 1.399 6 I HN 0.545 nan 8.210 nan 0.000 0.579 7 T N 6.491 120.982 114.554 -0.106 0.000 2.829 7 T HA 0.336 4.686 4.350 -0.000 0.000 0.280 7 T C -2.392 172.297 174.700 -0.019 0.000 0.999 7 T CA -1.257 60.829 62.100 -0.024 0.000 0.983 7 T CB 1.703 70.593 68.868 0.037 0.000 0.968 7 T HN 0.296 nan 8.240 nan 0.000 0.446 8 P HA 0.169 nan 4.420 nan 0.000 0.256 8 P C 0.965 178.275 177.300 0.017 0.000 1.173 8 P CA 1.276 64.381 63.100 0.008 0.000 0.768 8 P CB 0.103 31.820 31.700 0.028 0.000 0.758 9 G N 1.873 110.682 108.800 0.014 0.000 2.278 9 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.210 9 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.210 9 G C 0.529 175.448 174.900 0.033 0.000 1.000 9 G CA -0.128 44.989 45.100 0.029 0.000 0.635 9 G HN 0.544 nan 8.290 nan 0.000 0.495 10 S N 0.493 116.200 115.700 0.012 0.000 2.537 10 S HA 0.353 4.823 4.470 -0.000 0.000 0.280 10 S C 1.856 176.470 174.600 0.023 0.000 1.335 10 S CA 1.533 59.736 58.200 0.004 0.000 1.025 10 S CB 0.432 63.615 63.200 -0.029 0.000 0.836 10 S HN 2.165 nan 8.310 nan 0.000 0.523 11 G N 0.803 109.621 108.800 0.029 0.000 2.219 11 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.271 11 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.271 11 G C 0.120 175.071 174.900 0.086 0.000 0.991 11 G CA 1.210 46.339 45.100 0.048 0.000 0.685 11 G HN 0.915 nan 8.290 nan 0.000 0.531 12 Q N -1.197 118.665 119.800 0.102 0.000 2.317 12 Q HA 0.675 5.015 4.340 -0.000 0.000 0.229 12 Q C -0.383 175.744 176.000 0.211 0.000 0.984 12 Q CA -0.909 54.970 55.803 0.126 0.000 0.911 12 Q CB 1.062 29.852 28.738 0.086 0.000 1.217 12 Q HN 0.531 nan 8.270 nan 0.000 0.501 13 F N 1.934 121.907 119.950 0.038 0.000 2.427 13 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 13 F C -1.908 173.900 175.800 0.014 0.000 1.125 13 F CA -1.581 56.439 58.000 0.033 0.000 0.989 13 F CB 1.340 40.352 39.000 0.020 0.000 1.165 13 F HN 0.528 nan 8.300 nan 0.000 0.442 14 L N 6.868 127.752 121.223 -0.565 0.000 2.298 14 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 14 L C 1.274 177.650 176.870 -0.824 0.000 1.013 14 L CA -0.056 54.442 54.840 -0.570 0.000 0.824 14 L CB 1.285 43.176 42.059 -0.280 0.000 1.221 14 L HN 0.825 nan 8.230 nan 0.000 0.418 15 T N -0.918 113.185 114.554 -0.752 0.000 2.897 15 T HA -0.161 4.189 4.350 -0.000 0.000 0.271 15 T C 1.097 175.609 174.700 -0.313 0.000 1.084 15 T CA 1.729 63.510 62.100 -0.532 0.000 1.123 15 T CB -0.562 68.144 68.868 -0.270 0.000 0.865 15 T HN 0.721 nan 8.240 nan 0.000 0.496 16 T N -0.726 113.657 114.554 -0.284 0.000 3.054 16 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 16 T C 0.503 175.054 174.700 -0.248 0.000 1.035 16 T CA -0.058 61.916 62.100 -0.209 0.000 0.941 16 T CB -0.305 68.469 68.868 -0.158 0.000 1.026 16 T HN 0.629 nan 8.240 nan 0.000 0.533 17 D N 1.658 121.854 120.400 -0.340 0.000 2.192 17 D HA 0.180 4.820 4.640 -0.000 0.000 0.238 17 D C -0.220 175.779 176.300 -0.501 0.000 1.348 17 D CA 0.043 53.742 54.000 -0.501 0.000 0.938 17 D CB 0.025 40.415 40.800 -0.683 0.000 1.256 17 D HN 0.212 nan 8.370 nan 0.000 0.529 18 D N -1.408 118.503 120.400 -0.814 0.000 2.474 18 D HA 0.239 4.879 4.640 -0.000 0.000 0.234 18 D C -1.923 174.140 176.300 -0.395 0.000 1.323 18 D CA -0.465 53.264 54.000 -0.452 0.000 0.915 18 D CB -0.311 40.355 40.800 -0.223 0.000 1.487 18 D HN 0.185 nan 8.370 nan 0.000 0.524 19 F N 0.202 120.159 119.950 0.012 0.000 2.640 19 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 19 F C 0.872 176.680 175.800 0.014 0.000 1.077 19 F CA -0.867 57.141 58.000 0.013 0.000 0.965 19 F CB 0.792 39.804 39.000 0.020 0.000 1.351 19 F HN 0.032 nan 8.300 nan 0.000 0.487 20 Q N 0.471 120.417 119.800 0.244 0.000 2.396 20 Q HA 0.650 4.990 4.340 -0.000 0.000 0.221 20 Q C -0.948 175.118 176.000 0.110 0.000 1.025 20 Q CA -0.319 55.556 55.803 0.120 0.000 0.946 20 Q CB 1.434 30.215 28.738 0.070 0.000 1.224 20 Q HN 0.684 nan 8.270 nan 0.000 0.539 21 S N -0.425 115.313 115.700 0.062 0.000 2.582 21 S HA 0.283 4.753 4.470 -0.000 0.000 0.296 21 S C -2.498 172.112 174.600 0.016 0.000 1.118 21 S CA -1.288 56.941 58.200 0.048 0.000 0.947 21 S CB 0.484 63.722 63.200 0.063 0.000 1.131 21 S HN 0.581 nan 8.310 nan 0.000 0.453 22 P HA 0.101 nan 4.420 nan 0.000 0.269 22 P C -0.267 177.019 177.300 -0.023 0.000 1.200 22 P CA -0.155 62.932 63.100 -0.021 0.000 0.779 22 P CB 0.189 31.874 31.700 -0.025 0.000 0.841 23 C N 0.946 120.220 119.300 -0.043 0.000 2.376 23 C HA 0.624 5.084 4.460 -0.000 0.000 0.335 23 C C 1.612 176.577 174.990 -0.043 0.000 1.229 23 C CA 0.212 59.207 59.018 -0.038 0.000 1.867 23 C CB 0.366 28.082 27.740 -0.041 0.000 2.319 23 C HN 0.741 nan 8.230 nan 0.000 0.515 24 A N 4.038 126.839 122.820 -0.031 0.000 2.208 24 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 24 A C 0.685 178.256 177.584 -0.021 0.000 1.161 24 A CA 0.677 52.697 52.037 -0.027 0.000 0.782 24 A CB -0.181 18.802 19.000 -0.028 0.000 0.816 24 A HN 0.811 nan 8.150 nan 0.000 0.477 25 L N 1.785 122.996 121.223 -0.019 0.000 2.637 25 L HA 0.249 4.589 4.340 -0.000 0.000 0.241 25 L C -2.481 174.429 176.870 0.067 0.000 1.398 25 L CA -1.721 53.128 54.840 0.016 0.000 0.895 25 L CB 1.388 43.414 42.059 -0.054 0.000 1.183 25 L HN 0.111 nan 8.230 nan 0.000 0.497 26 P HA -0.135 nan 4.420 nan 0.000 0.264 26 P C 0.136 177.521 177.300 0.142 0.000 1.183 26 P CA 0.482 63.469 63.100 -0.189 0.000 0.763 26 P CB 0.524 31.912 31.700 -0.519 0.000 0.807 27 W N -0.879 120.481 121.300 0.101 0.000 2.303 27 W HA -0.227 4.433 4.660 -0.000 0.000 0.267 27 W C 0.298 176.907 176.519 0.150 0.000 1.054 27 W CA 0.081 57.486 57.345 0.099 0.000 0.501 27 W CB -2.694 26.808 29.460 0.070 0.000 2.076 27 W HN 0.470 nan 8.180 nan 0.000 1.317 28 Y N 2.124 122.552 120.300 0.214 0.000 2.480 28 Y HA 0.289 4.839 4.550 0.000 0.000 0.338 28 Y C 0.672 176.687 175.900 0.192 0.000 1.220 28 Y CA 0.451 58.653 58.100 0.171 0.000 1.430 28 Y CB 0.394 38.913 38.460 0.098 0.000 1.311 28 Y HN 0.073 nan 8.280 nan 0.000 0.575 29 H N 6.447 125.127 119.070 -0.650 0.000 2.736 29 H HA 0.452 5.008 4.556 -0.000 0.000 0.271 29 H C -2.521 172.432 175.328 -0.625 0.000 1.184 29 H CA -2.561 53.218 56.048 -0.449 0.000 1.378 29 H CB 0.190 29.812 29.762 -0.233 0.000 1.428 29 H HN 0.511 nan 8.280 nan 0.000 0.500 30 P HA -0.102 nan 4.420 nan 0.000 0.268 30 P C -0.219 176.779 177.300 -0.502 0.000 1.171 30 P CA 0.538 63.364 63.100 -0.457 0.000 0.761 30 P CB 0.518 32.072 31.700 -0.244 0.000 0.786 31 T N 2.942 117.353 114.554 -0.237 0.000 2.916 31 T HA 0.084 4.434 4.350 -0.000 0.000 0.303 31 T C 0.458 175.070 174.700 -0.147 0.000 1.025 31 T CA -0.475 61.535 62.100 -0.150 0.000 1.142 31 T CB 0.045 68.886 68.868 -0.045 0.000 0.947 31 T HN 0.398 nan 8.240 nan 0.000 0.544 32 K N 3.171 123.505 120.400 -0.109 0.000 2.484 32 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 32 K C 0.271 176.845 176.600 -0.044 0.000 1.013 32 K CA -0.316 55.930 56.287 -0.069 0.000 1.029 32 K CB 0.913 33.405 32.500 -0.014 0.000 0.902 32 K HN 0.647 nan 8.250 nan 0.000 0.481 33 E N 3.256 123.432 120.200 -0.040 0.000 2.409 33 E HA 0.178 4.528 4.350 -0.000 0.000 0.257 33 E C 0.034 176.626 176.600 -0.014 0.000 1.150 33 E CA -0.455 55.930 56.400 -0.024 0.000 0.942 33 E CB 0.554 30.241 29.700 -0.022 0.000 0.979 33 E HN 0.670 nan 8.360 nan 0.000 0.447 34 I N -2.206 118.358 120.570 -0.010 0.000 3.509 34 I HA 0.343 4.513 4.170 -0.000 0.000 0.311 34 I C -0.771 175.343 176.117 -0.005 0.000 1.178 34 I CA -1.037 60.259 61.300 -0.006 0.000 0.963 34 I CB 1.889 39.887 38.000 -0.004 0.000 1.352 34 I HN 0.187 nan 8.210 nan 0.000 0.482 35 S N 3.261 118.958 115.700 -0.004 0.000 3.517 35 S HA 0.375 4.845 4.470 -0.000 0.000 0.284 35 S C -0.063 174.535 174.600 -0.004 0.000 1.260 35 S CA -0.263 57.934 58.200 -0.004 0.000 0.975 35 S CB -1.140 62.058 63.200 -0.003 0.000 1.540 35 S HN 0.217 nan 8.310 nan 0.000 0.506 36 I N 5.923 126.490 120.570 -0.005 0.000 2.291 36 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 36 I C -1.423 174.690 176.117 -0.006 0.000 1.050 36 I CA -2.832 58.464 61.300 -0.006 0.000 1.245 36 I CB -0.033 37.964 38.000 -0.006 0.000 1.405 36 I HN 0.275 nan 8.210 nan 0.000 0.478 37 P HA 0.034 nan 4.420 nan 0.000 0.270 37 P C 0.408 177.703 177.300 -0.009 0.000 1.221 37 P CA 0.072 63.167 63.100 -0.008 0.000 0.788 37 P CB 0.523 32.219 31.700 -0.007 0.000 0.904 38 G N 0.432 109.226 108.800 -0.010 0.000 2.354 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.278 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.278 38 G C -0.034 174.859 174.900 -0.011 0.000 0.953 38 G CA 0.313 45.406 45.100 -0.011 0.000 1.346 38 G HN 0.846 nan 8.290 nan 0.000 0.467 39 E N -1.000 119.193 120.200 -0.011 0.000 2.330 39 E HA 0.717 5.067 4.350 -0.000 0.000 0.256 39 E C -0.089 176.504 176.600 -0.011 0.000 1.146 39 E CA -0.794 55.600 56.400 -0.010 0.000 0.945 39 E CB 1.339 31.034 29.700 -0.009 0.000 1.182 39 E HN 0.302 nan 8.360 nan 0.000 0.480 40 V N 1.965 121.873 119.914 -0.010 0.000 2.808 40 V HA 0.256 4.376 4.120 -0.000 0.000 0.308 40 V C 0.111 176.201 176.094 -0.007 0.000 1.099 40 V CA -0.733 61.561 62.300 -0.009 0.000 0.920 40 V CB 1.878 33.694 31.823 -0.011 0.000 1.014 40 V HN 0.676 nan 8.190 nan 0.000 0.425 41 K N 1.987 122.384 120.400 -0.005 0.000 2.474 41 K HA 0.319 4.639 4.320 -0.000 0.000 0.202 41 K C 0.092 176.693 176.600 0.001 0.000 1.248 41 K CA 0.162 56.447 56.287 -0.003 0.000 0.946 41 K CB 0.843 33.340 32.500 -0.004 0.000 1.102 41 K HN 0.658 nan 8.250 nan 0.000 0.541 42 N N 0.336 119.038 118.700 0.003 0.000 2.455 42 N HA 0.219 4.959 4.740 -0.000 0.000 0.285 42 N C 0.575 176.094 175.510 0.016 0.000 1.080 42 N CA -0.177 52.879 53.050 0.010 0.000 0.932 42 N CB 1.282 39.771 38.487 0.004 0.000 1.610 42 N HN -0.228 nan 8.380 nan 0.000 0.493 43 L N 1.641 122.882 121.223 0.031 0.000 2.103 43 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 43 L C 2.145 179.043 176.870 0.046 0.000 1.080 43 L CA 1.406 56.273 54.840 0.045 0.000 0.764 43 L CB -0.519 41.596 42.059 0.094 0.000 0.890 43 L HN 0.553 nan 8.230 nan 0.000 0.435 44 V N 0.186 120.126 119.914 0.044 0.000 2.546 44 V HA -0.321 3.799 4.120 -0.000 0.000 0.254 44 V C 2.306 178.423 176.094 0.038 0.000 1.076 44 V CA 2.168 64.510 62.300 0.070 0.000 1.087 44 V CB -0.310 31.548 31.823 0.059 0.000 0.674 44 V HN 0.540 nan 8.190 nan 0.000 0.470 45 E N -0.116 120.093 120.200 0.016 0.000 2.130 45 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 45 E C 2.077 178.670 176.600 -0.012 0.000 0.998 45 E CA 2.004 58.403 56.400 -0.002 0.000 0.806 45 E CB -0.240 29.456 29.700 -0.006 0.000 0.738 45 E HN 0.681 nan 8.360 nan 0.000 0.459 46 I N 0.658 121.225 120.570 -0.005 0.000 2.162 46 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 46 I C 2.436 178.529 176.117 -0.041 0.000 1.076 46 I CA 0.682 61.971 61.300 -0.017 0.000 1.353 46 I CB -0.438 37.559 38.000 -0.004 0.000 1.063 46 I HN 0.225 nan 8.210 nan 0.000 0.408 47 C N 0.266 119.547 119.300 -0.032 0.000 2.393 47 C HA -0.226 4.234 4.460 -0.000 0.000 0.292 47 C C 2.456 177.336 174.990 -0.185 0.000 1.347 47 C CA 0.719 59.660 59.018 -0.127 0.000 1.810 47 C CB -1.695 25.971 27.740 -0.123 0.000 1.899 47 C HN 0.532 nan 8.230 nan 0.000 0.532 48 Q N -0.043 119.693 119.800 -0.107 0.000 2.415 48 Q HA 0.148 4.488 4.340 -0.000 0.000 0.206 48 Q C -0.010 175.923 176.000 -0.112 0.000 0.946 48 Q CA 0.231 55.967 55.803 -0.111 0.000 0.951 48 Q CB 0.279 28.979 28.738 -0.063 0.000 1.026 48 Q HN 0.530 nan 8.270 nan 0.000 0.510 49 V N 1.230 121.080 119.914 -0.107 0.000 2.435 49 V HA 0.157 4.277 4.120 -0.000 0.000 0.290 49 V C -0.245 175.790 176.094 -0.099 0.000 1.030 49 V CA -1.002 61.241 62.300 -0.095 0.000 0.881 49 V CB 1.727 33.510 31.823 -0.067 0.000 0.983 49 V HN 0.077 nan 8.190 nan 0.000 0.445 50 D N 3.151 123.488 120.400 -0.105 0.000 2.417 50 D HA 0.322 4.962 4.640 -0.000 0.000 0.250 50 D C 0.189 176.512 176.300 0.037 0.000 1.166 50 D CA 0.402 54.364 54.000 -0.063 0.000 0.881 50 D CB 1.185 41.873 40.800 -0.187 0.000 1.164 50 D HN 0.715 nan 8.370 nan 0.000 0.467 51 S N 1.618 117.356 115.700 0.063 0.000 2.566 51 S HA 0.562 5.032 4.470 -0.000 0.000 0.298 51 S C -0.048 174.549 174.600 -0.005 0.000 1.083 51 S CA -1.044 57.172 58.200 0.027 0.000 0.978 51 S CB 1.559 64.741 63.200 -0.030 0.000 1.073 51 S HN 0.325 nan 8.310 nan 0.000 0.491 52 L N 2.068 123.169 121.223 -0.203 0.000 2.349 52 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 52 L C -0.703 175.934 176.870 -0.388 0.000 1.115 52 L CA -0.744 53.805 54.840 -0.485 0.000 0.820 52 L CB 1.163 42.749 42.059 -0.788 0.000 1.135 52 L HN 0.533 nan 8.230 nan 0.000 0.445 53 V N 5.419 125.179 119.914 -0.257 0.000 2.406 53 V HA 0.197 4.317 4.120 -0.000 0.000 0.272 53 V C -1.705 174.477 176.094 0.147 0.000 1.043 53 V CA -1.304 60.981 62.300 -0.025 0.000 0.915 53 V CB 1.143 32.980 31.823 0.024 0.000 0.988 53 V HN 0.651 nan 8.190 nan 0.000 0.466 54 P HA 0.082 nan 4.420 nan 0.000 0.231 54 P C 1.200 178.564 177.300 0.106 0.000 1.756 54 P CA -0.019 63.268 63.100 0.311 0.000 0.990 54 P CB 0.269 32.092 31.700 0.204 0.000 1.973 55 I N 1.105 121.721 120.570 0.077 0.000 2.087 55 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 55 I C 1.162 177.282 176.117 0.005 0.000 1.054 55 I CA 1.451 62.768 61.300 0.027 0.000 1.311 55 I CB -1.317 36.616 38.000 -0.111 0.000 1.024 55 I HN 0.257 nan 8.210 nan 0.000 0.402 56 N N 2.733 121.400 118.700 -0.056 0.000 2.895 56 N HA -0.025 4.715 4.740 -0.000 0.000 0.277 56 N C 0.011 175.524 175.510 0.005 0.000 1.185 56 N CA -0.184 52.839 53.050 -0.044 0.000 1.106 56 N CB -0.151 38.235 38.487 -0.169 0.000 1.422 56 N HN 0.337 nan 8.380 nan 0.000 0.521 57 N N 1.033 119.750 118.700 0.029 0.000 2.714 57 N HA -0.009 4.731 4.740 -0.000 0.000 0.298 57 N C -0.379 175.155 175.510 0.040 0.000 1.298 57 N CA -0.428 52.636 53.050 0.023 0.000 1.007 57 N CB 0.122 38.617 38.487 0.013 0.000 1.318 57 N HN 0.220 nan 8.380 nan 0.000 0.516 58 T N -3.055 111.548 114.554 0.082 0.000 2.909 58 T HA 0.171 4.521 4.350 -0.000 0.000 0.286 58 T C 0.768 175.461 174.700 -0.010 0.000 1.002 58 T CA -0.524 61.599 62.100 0.039 0.000 1.074 58 T CB 1.803 70.698 68.868 0.046 0.000 0.984 58 T HN -0.056 nan 8.240 nan 0.000 0.495 59 D N 1.869 122.245 120.400 -0.039 0.000 2.322 59 D HA -0.129 4.511 4.640 -0.000 0.000 0.210 59 D C 1.720 177.958 176.300 -0.103 0.000 0.983 59 D CA 1.450 55.416 54.000 -0.057 0.000 0.902 59 D CB -0.056 40.712 40.800 -0.054 0.000 0.905 59 D HN 0.741 nan 8.370 nan 0.000 0.483 60 T N -0.317 114.128 114.554 -0.182 0.000 2.612 60 T HA -0.169 4.181 4.350 -0.000 0.000 0.259 60 T C 1.782 176.281 174.700 -0.335 0.000 1.065 60 T CA 1.056 62.944 62.100 -0.353 0.000 1.167 60 T CB -0.614 67.860 68.868 -0.656 0.000 0.863 60 T HN 0.206 nan 8.240 nan 0.000 0.407 61 Y N 0.482 120.748 120.300 -0.057 0.000 2.395 61 Y HA 0.193 4.743 4.550 -0.000 0.000 0.293 61 Y C 2.139 177.986 175.900 -0.089 0.000 1.123 61 Y CA -0.937 57.120 58.100 -0.072 0.000 1.227 61 Y CB -0.833 37.577 38.460 -0.083 0.000 1.012 61 Y HN -0.023 nan 8.280 nan 0.000 0.552 62 I N 0.442 121.044 120.570 0.054 0.000 2.644 62 I HA -0.469 3.701 4.170 -0.000 0.000 0.243 62 I C 0.465 176.556 176.117 -0.044 0.000 0.895 62 I CA 1.836 63.129 61.300 -0.012 0.000 1.293 62 I CB -0.374 37.612 38.000 -0.024 0.000 0.986 62 I HN 0.263 nan 8.210 nan 0.000 0.422 63 N N -0.278 118.403 118.700 -0.032 0.000 2.553 63 N HA 0.287 5.027 4.740 -0.000 0.000 0.298 63 N C -0.901 174.585 175.510 -0.041 0.000 1.596 63 N CA 0.501 53.524 53.050 -0.044 0.000 0.910 63 N CB 0.718 39.189 38.487 -0.026 0.000 1.336 63 N HN 0.455 nan 8.380 nan 0.000 0.497 64 S N -1.463 114.203 115.700 -0.057 0.000 2.607 64 S HA 0.274 4.744 4.470 -0.000 0.000 0.273 64 S C 1.083 175.622 174.600 -0.102 0.000 1.148 64 S CA -0.736 57.438 58.200 -0.043 0.000 0.833 64 S CB 1.800 65.004 63.200 0.006 0.000 1.130 64 S HN 0.074 nan 8.310 nan 0.000 0.470 65 E N 2.196 122.362 120.200 -0.055 0.000 2.114 65 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 65 E C 0.821 177.362 176.600 -0.099 0.000 1.008 65 E CA 1.807 58.187 56.400 -0.033 0.000 0.810 65 E CB -1.206 28.512 29.700 0.029 0.000 0.739 65 E HN 0.689 nan 8.360 nan 0.000 0.456 66 N N 1.569 120.204 118.700 -0.109 0.000 2.484 66 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 66 N C 1.988 177.289 175.510 -0.348 0.000 1.033 66 N CA 1.882 54.796 53.050 -0.227 0.000 0.906 66 N CB -0.503 37.863 38.487 -0.202 0.000 0.947 66 N HN 0.628 nan 8.380 nan 0.000 0.448 67 M N -2.476 116.965 119.600 -0.265 0.000 2.419 67 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 67 M C 1.131 177.284 176.300 -0.246 0.000 1.082 67 M CA 1.120 56.256 55.300 -0.273 0.000 1.119 67 M CB -0.367 32.044 32.600 -0.314 0.000 1.398 67 M HN -0.027 nan 8.290 nan 0.000 0.453 68 Y N 1.966 122.175 120.300 -0.152 0.000 2.523 68 Y HA 0.141 4.691 4.550 -0.000 0.000 0.279 68 Y C 1.191 176.959 175.900 -0.219 0.000 1.139 68 Y CA -0.370 57.627 58.100 -0.171 0.000 1.296 68 Y CB 0.398 38.767 38.460 -0.152 0.000 1.045 68 Y HN 0.400 nan 8.280 nan 0.000 0.538 69 S N -0.972 114.669 115.700 -0.098 0.000 2.715 69 S HA 0.775 5.245 4.470 -0.000 0.000 0.307 69 S C -0.735 173.720 174.600 -0.241 0.000 1.119 69 S CA -0.785 57.315 58.200 -0.167 0.000 0.937 69 S CB 2.169 65.278 63.200 -0.152 0.000 1.150 69 S HN -0.159 nan 8.310 nan 0.000 0.521 70 V N 0.085 119.855 119.914 -0.240 0.000 3.102 70 V HA 0.678 4.798 4.120 -0.000 0.000 0.312 70 V C -0.920 175.058 176.094 -0.193 0.000 1.135 70 V CA -0.805 61.344 62.300 -0.253 0.000 1.022 70 V CB 2.047 33.670 31.823 -0.332 0.000 1.056 70 V HN 0.846 nan 8.190 nan 0.000 0.436 71 V N 2.829 122.657 119.914 -0.142 0.000 2.495 71 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 71 V C -0.534 175.542 176.094 -0.030 0.000 1.031 71 V CA -0.486 61.757 62.300 -0.095 0.000 0.871 71 V CB 1.547 33.328 31.823 -0.070 0.000 0.988 71 V HN 0.597 nan 8.190 nan 0.000 0.432 72 L N 3.987 125.192 121.223 -0.030 0.000 2.317 72 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 72 L C -0.291 176.637 176.870 0.097 0.000 1.024 72 L CA -0.487 54.386 54.840 0.055 0.000 0.810 72 L CB 1.804 43.844 42.059 -0.031 0.000 1.240 72 L HN 0.594 nan 8.230 nan 0.000 0.427 73 Q N 0.065 119.983 119.800 0.197 0.000 2.282 73 Q HA 0.223 4.563 4.340 -0.000 0.000 0.260 73 Q C 0.702 176.786 176.000 0.140 0.000 0.964 73 Q CA -0.259 55.617 55.803 0.122 0.000 0.880 73 Q CB 1.913 30.690 28.738 0.065 0.000 1.286 73 Q HN 0.688 nan 8.270 nan 0.000 0.445 74 S N -0.352 115.399 115.700 0.085 0.000 2.561 74 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 74 S C 1.108 175.738 174.600 0.050 0.000 0.977 74 S CA 0.639 58.885 58.200 0.077 0.000 0.926 74 S CB 0.042 63.275 63.200 0.055 0.000 0.769 74 S HN 0.537 nan 8.310 nan 0.000 0.533 75 S N 0.770 116.487 115.700 0.029 0.000 2.577 75 S HA 0.411 4.881 4.470 -0.000 0.000 0.219 75 S C 0.232 174.813 174.600 -0.030 0.000 0.962 75 S CA -0.696 57.505 58.200 0.002 0.000 0.921 75 S CB -0.611 62.588 63.200 -0.002 0.000 0.789 75 S HN 0.530 nan 8.310 nan 0.000 0.497 76 I N 2.967 123.503 120.570 -0.057 0.000 2.330 76 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 76 I C -0.064 175.970 176.117 -0.139 0.000 1.025 76 I CA -0.491 60.711 61.300 -0.164 0.000 1.197 76 I CB 0.835 38.599 38.000 -0.394 0.000 1.358 76 I HN 0.085 nan 8.210 nan 0.000 0.467 77 N N 6.758 125.407 118.700 -0.086 0.000 3.234 77 N HA 0.605 5.345 4.740 -0.000 0.000 0.272 77 N C -0.987 174.497 175.510 -0.042 0.000 1.254 77 N CA 0.056 53.083 53.050 -0.038 0.000 1.087 77 N CB 0.695 39.173 38.487 -0.015 0.000 1.356 77 N HN 0.831 nan 8.380 nan 0.000 0.511 78 A N 1.854 124.637 122.820 -0.062 0.000 2.517 78 A HA 0.282 4.602 4.320 -0.000 0.000 0.296 78 A C -2.875 174.711 177.584 0.004 0.000 0.983 78 A CA -0.831 51.192 52.037 -0.023 0.000 0.634 78 A CB 0.441 19.424 19.000 -0.029 0.000 1.341 78 A HN 0.208 nan 8.150 nan 0.000 0.438 79 P HA 0.163 nan 4.420 nan 0.000 0.240 79 P C -0.819 176.646 177.300 0.275 0.000 1.594 79 P CA 0.981 64.191 63.100 0.185 0.000 1.184 79 P CB -0.698 31.067 31.700 0.108 0.000 1.915 80 D N 1.096 121.610 120.400 0.189 0.000 2.163 80 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 80 D C 0.276 176.615 176.300 0.066 0.000 1.035 80 D CA -0.473 53.578 54.000 0.085 0.000 0.872 80 D CB 1.357 42.050 40.800 -0.180 0.000 1.183 80 D HN -0.021 nan 8.370 nan 0.000 0.445 81 K N 1.954 122.168 120.400 -0.311 0.000 2.258 81 K HA 0.250 4.570 4.320 -0.000 0.000 0.264 81 K C 0.398 176.807 176.600 -0.319 0.000 1.007 81 K CA 0.077 55.831 56.287 -0.888 0.000 0.941 81 K CB 0.589 32.497 32.500 -0.986 0.000 0.966 81 K HN 0.471 nan 8.250 nan 0.000 0.480 82 I N 2.215 122.631 120.570 -0.256 0.000 3.812 82 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 82 I C -0.192 176.041 176.117 0.193 0.000 1.206 82 I CA -0.213 61.137 61.300 0.083 0.000 1.370 82 I CB 0.326 38.466 38.000 0.234 0.000 1.328 82 I HN 0.571 nan 8.210 nan 0.000 0.453 83 F N 0.086 119.912 119.950 -0.206 0.000 2.944 83 F HA 0.652 5.179 4.527 -0.000 0.000 0.324 83 F C -1.286 174.430 175.800 -0.139 0.000 1.151 83 F CA -1.151 56.765 58.000 -0.139 0.000 0.883 83 F CB 0.513 39.473 39.000 -0.067 0.000 1.341 83 F HN -0.109 nan 8.300 nan 0.000 0.456 84 S N 0.845 116.373 115.700 -0.286 0.000 2.615 84 S HA 0.916 5.386 4.470 -0.000 0.000 0.268 84 S C -1.398 173.134 174.600 -0.112 0.000 1.146 84 S CA -0.372 57.609 58.200 -0.364 0.000 0.818 84 S CB 1.805 64.848 63.200 -0.261 0.000 1.111 84 S HN 1.723 nan 8.310 nan 0.000 0.465 85 I N -2.400 118.131 120.570 -0.065 0.000 2.947 85 I HA 0.582 4.752 4.170 -0.000 0.000 0.301 85 I C -0.767 175.440 176.117 0.150 0.000 1.453 85 I CA -1.389 59.934 61.300 0.037 0.000 0.984 85 I CB 1.784 39.827 38.000 0.071 0.000 1.333 85 I HN 0.692 nan 8.210 nan 0.000 0.475 86 R N 1.024 121.646 120.500 0.202 0.000 2.726 86 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 86 R C 0.465 176.913 176.300 0.246 0.000 1.097 86 R CA -0.208 56.104 56.100 0.353 0.000 1.198 86 R CB 0.711 31.188 30.300 0.295 0.000 1.114 86 R HN 0.702 nan 8.270 nan 0.000 0.550 87 T N 0.277 114.977 114.554 0.244 0.000 2.988 87 T HA -0.039 4.311 4.350 -0.000 0.000 0.240 87 T C -0.432 174.373 174.700 0.176 0.000 1.014 87 T CA 0.403 62.633 62.100 0.217 0.000 1.155 87 T CB -0.066 68.915 68.868 0.189 0.000 0.872 87 T HN 0.645 nan 8.240 nan 0.000 0.440 88 D N 3.247 123.768 120.400 0.202 0.000 4.599 88 D HA -0.031 4.609 4.640 -0.000 0.000 0.245 88 D C 1.635 177.873 176.300 -0.104 0.000 1.474 88 D CA 0.261 54.347 54.000 0.143 0.000 0.960 88 D CB -0.340 40.583 40.800 0.205 0.000 1.280 88 D HN 0.236 nan 8.370 nan 0.000 0.716 89 V N 1.283 120.927 119.914 -0.450 0.000 2.319 89 V HA -0.414 3.706 4.120 -0.000 0.000 0.264 89 V C 1.716 177.690 176.094 -0.200 0.000 1.107 89 V CA 2.174 64.216 62.300 -0.429 0.000 1.101 89 V CB -0.946 30.407 31.823 -0.784 0.000 0.704 89 V HN 0.593 nan 8.190 nan 0.000 0.454 90 A N 0.607 123.327 122.820 -0.168 0.000 2.462 90 A HA 0.534 4.854 4.320 -0.000 0.000 0.261 90 A C 1.191 178.783 177.584 0.014 0.000 1.323 90 A CA 0.497 52.511 52.037 -0.039 0.000 0.913 90 A CB -0.570 18.427 19.000 -0.006 0.000 1.028 90 A HN 1.037 nan 8.150 nan 0.000 0.511 91 S N -0.941 114.774 115.700 0.025 0.000 2.719 91 S HA 0.562 5.032 4.470 -0.000 0.000 0.285 91 S C -0.234 174.404 174.600 0.064 0.000 1.137 91 S CA -0.687 57.550 58.200 0.061 0.000 1.012 91 S CB 0.589 63.845 63.200 0.092 0.000 1.134 91 S HN 0.251 nan 8.310 nan 0.000 0.544 92 Q N 1.438 121.281 119.800 0.071 0.000 2.241 92 Q HA 0.391 4.731 4.340 -0.000 0.000 0.254 92 Q C -1.899 174.148 176.000 0.078 0.000 0.917 92 Q CA -2.083 53.760 55.803 0.067 0.000 0.919 92 Q CB 1.402 30.173 28.738 0.055 0.000 1.237 92 Q HN 0.597 nan 8.270 nan 0.000 0.434 93 P HA 0.122 nan 4.420 nan 0.000 0.261 93 P C 0.796 178.149 177.300 0.087 0.000 1.352 93 P CA 0.131 63.279 63.100 0.079 0.000 0.891 93 P CB 0.481 32.229 31.700 0.080 0.000 1.383 94 L N 0.496 121.773 121.223 0.090 0.000 2.013 94 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 94 L C 2.725 179.631 176.870 0.061 0.000 1.073 94 L CA 1.796 56.687 54.840 0.085 0.000 0.753 94 L CB -1.552 40.556 42.059 0.082 0.000 0.890 94 L HN -0.024 nan 8.230 nan 0.000 0.432 95 A N -0.279 122.571 122.820 0.050 0.000 2.016 95 A HA -0.391 3.929 4.320 -0.000 0.000 0.225 95 A C 2.382 180.002 177.584 0.059 0.000 1.230 95 A CA 2.840 54.905 52.037 0.047 0.000 0.678 95 A CB -1.284 17.743 19.000 0.045 0.000 0.826 95 A HN 0.512 nan 8.150 nan 0.000 0.484 96 T N -0.617 113.979 114.554 0.070 0.000 3.118 96 T HA 0.069 4.419 4.350 -0.000 0.000 0.260 96 T C 0.959 175.705 174.700 0.077 0.000 1.139 96 T CA 1.353 63.502 62.100 0.081 0.000 1.085 96 T CB -1.076 67.852 68.868 0.099 0.000 0.934 96 T HN 0.727 nan 8.240 nan 0.000 0.518 97 T N -0.290 114.300 114.554 0.059 0.000 2.849 97 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 97 T C 1.509 176.222 174.700 0.021 0.000 1.004 97 T CA -0.773 61.345 62.100 0.030 0.000 1.021 97 T CB 0.804 69.680 68.868 0.014 0.000 1.013 97 T HN 0.143 nan 8.240 nan 0.000 0.527 98 L N 0.905 122.129 121.223 0.001 0.000 1.957 98 L HA -0.144 4.196 4.340 -0.000 0.000 0.228 98 L C 2.696 179.567 176.870 0.002 0.000 1.086 98 L CA 2.029 56.869 54.840 -0.000 0.000 0.796 98 L CB -0.762 41.283 42.059 -0.024 0.000 0.900 98 L HN 0.768 nan 8.230 nan 0.000 0.439 99 I N -0.387 120.153 120.570 -0.051 0.000 2.113 99 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 99 I C 2.338 178.452 176.117 -0.006 0.000 1.064 99 I CA 2.072 63.322 61.300 -0.082 0.000 1.320 99 I CB -0.630 37.226 38.000 -0.239 0.000 1.028 99 I HN 0.309 nan 8.210 nan 0.000 0.406 100 G N 0.293 109.083 108.800 -0.016 0.000 2.672 100 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 100 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 100 G C 1.422 176.370 174.900 0.079 0.000 1.238 100 G CA 1.161 46.271 45.100 0.016 0.000 0.791 100 G HN 0.555 nan 8.290 nan 0.000 0.606 101 E N 0.300 120.557 120.200 0.094 0.000 2.108 101 E HA -0.206 4.144 4.350 -0.000 0.000 0.203 101 E C 2.605 179.359 176.600 0.258 0.000 1.022 101 E CA 1.366 57.855 56.400 0.148 0.000 0.823 101 E CB -0.301 29.480 29.700 0.135 0.000 0.744 101 E HN 0.576 nan 8.360 nan 0.000 0.456 102 I N 1.143 121.857 120.570 0.240 0.000 2.179 102 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 102 I C 2.501 178.884 176.117 0.443 0.000 1.088 102 I CA 0.963 62.463 61.300 0.334 0.000 1.357 102 I CB -0.280 37.857 38.000 0.228 0.000 1.051 102 I HN -0.027 nan 8.210 nan 0.000 0.409 103 S N 0.368 116.264 115.700 0.326 0.000 2.387 103 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 103 S C 1.977 176.775 174.600 0.329 0.000 1.035 103 S CA 1.629 60.029 58.200 0.334 0.000 1.014 103 S CB -0.405 62.894 63.200 0.165 0.000 0.836 103 S HN 0.371 nan 8.310 nan 0.000 0.466 104 S N 0.073 115.909 115.700 0.227 0.000 2.584 104 S HA 0.019 4.489 4.470 -0.000 0.000 0.240 104 S C 0.797 175.420 174.600 0.039 0.000 0.975 104 S CA 0.511 58.780 58.200 0.114 0.000 0.949 104 S CB -0.287 62.939 63.200 0.043 0.000 0.761 104 S HN 0.571 nan 8.310 nan 0.000 0.536 105 Y N -0.542 119.820 120.300 0.103 0.000 2.458 105 Y HA 0.370 4.920 4.550 -0.000 0.000 0.256 105 Y C 0.209 175.872 175.900 -0.396 0.000 1.159 105 Y CA -0.220 57.799 58.100 -0.135 0.000 1.261 105 Y CB 0.362 38.699 38.460 -0.206 0.000 1.119 105 Y HN 0.136 nan 8.280 nan 0.000 0.524 106 F N -2.350 117.699 119.950 0.164 0.000 2.740 106 F HA 0.357 4.884 4.527 -0.000 0.000 0.357 106 F C 1.248 177.106 175.800 0.097 0.000 1.141 106 F CA -0.722 57.342 58.000 0.106 0.000 1.044 106 F CB 0.854 39.919 39.000 0.109 0.000 1.430 106 F HN -0.441 nan 8.300 nan 0.000 0.518 107 T N -2.727 112.008 114.554 0.302 0.000 3.026 107 T HA 0.181 4.531 4.350 -0.000 0.000 0.245 107 T C -0.088 174.908 174.700 0.494 0.000 1.004 107 T CA 0.359 62.613 62.100 0.257 0.000 1.069 107 T CB -0.118 68.781 68.868 0.051 0.000 1.005 107 T HN 0.363 nan 8.240 nan 0.000 0.472 108 H N 0.255 119.481 119.070 0.260 0.000 2.569 108 H HA 0.514 5.070 4.556 -0.000 0.000 0.357 108 H C -0.925 174.633 175.328 0.383 0.000 1.153 108 H CA -1.423 54.798 56.048 0.288 0.000 1.193 108 H CB 1.869 31.692 29.762 0.101 0.000 1.602 108 H HN 0.336 nan 8.280 nan 0.000 0.523 109 W N 1.124 122.601 121.300 0.295 0.000 3.047 109 W HA 0.626 5.286 4.660 -0.000 0.000 0.341 109 W C -1.698 174.750 176.519 -0.118 0.000 1.225 109 W CA -1.200 56.176 57.345 0.051 0.000 1.150 109 W CB 1.593 31.091 29.460 0.063 0.000 1.470 109 W HN 0.629 nan 8.180 nan 0.000 0.578 110 T N 0.365 114.523 114.554 -0.660 0.000 3.289 110 T HA 0.538 4.888 4.350 -0.000 0.000 0.370 110 T C -0.622 173.460 174.700 -1.029 0.000 1.546 110 T CA 0.681 61.764 62.100 -1.694 0.000 1.144 110 T CB 0.443 68.140 68.868 -1.952 0.000 1.379 110 T HN 1.960 nan 8.240 nan 0.000 0.478 111 G N 2.092 110.393 108.800 -0.831 0.000 2.369 111 G HA2 0.424 4.384 3.960 -0.000 0.000 0.293 111 G HA3 0.424 4.384 3.960 -0.000 0.000 0.293 111 G C -1.259 173.866 174.900 0.374 0.000 1.301 111 G CA -0.197 44.848 45.100 -0.092 0.000 0.913 111 G HN 0.995 nan 8.290 nan 0.000 0.540 112 S N -0.717 115.157 115.700 0.291 0.000 2.608 112 S HA 0.806 5.276 4.470 -0.000 0.000 0.291 112 S C -0.026 174.673 174.600 0.164 0.000 1.146 112 S CA -0.620 57.733 58.200 0.254 0.000 1.043 112 S CB 1.374 64.665 63.200 0.152 0.000 1.037 112 S HN 0.616 nan 8.310 nan 0.000 0.520 113 L N 1.786 123.039 121.223 0.051 0.000 2.334 113 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 113 L C 0.178 176.863 176.870 -0.307 0.000 1.013 113 L CA -0.719 53.998 54.840 -0.205 0.000 0.816 113 L CB 1.363 43.222 42.059 -0.334 0.000 1.278 113 L HN 0.521 nan 8.230 nan 0.000 0.431 114 R N 2.011 122.262 120.500 -0.414 0.000 2.272 114 R HA 0.432 4.772 4.340 -0.000 0.000 0.323 114 R C -1.573 174.512 176.300 -0.359 0.000 1.002 114 R CA -0.455 55.472 56.100 -0.288 0.000 0.900 114 R CB 0.463 30.650 30.300 -0.188 0.000 1.151 114 R HN 0.306 nan 8.270 nan 0.000 0.507 115 F N 1.880 121.811 119.950 -0.031 0.000 2.410 115 F HA 0.370 4.897 4.527 -0.000 0.000 0.349 115 F C 0.227 175.925 175.800 -0.170 0.000 1.117 115 F CA -0.101 57.839 58.000 -0.099 0.000 1.104 115 F CB 2.018 41.023 39.000 0.008 0.000 1.122 115 F HN 0.341 nan 8.300 nan 0.000 0.483 116 S N 3.667 119.303 115.700 -0.107 0.000 2.532 116 S HA 0.766 5.236 4.470 -0.000 0.000 0.301 116 S C -1.190 173.184 174.600 -0.376 0.000 1.083 116 S CA -0.622 57.491 58.200 -0.145 0.000 1.025 116 S CB 1.285 64.414 63.200 -0.119 0.000 1.056 116 S HN 0.299 nan 8.310 nan 0.000 0.494 117 F N 1.603 121.581 119.950 0.047 0.000 2.556 117 F HA 0.607 5.134 4.527 -0.000 0.000 0.314 117 F C -0.124 175.727 175.800 0.086 0.000 1.106 117 F CA -0.795 57.263 58.000 0.097 0.000 0.911 117 F CB 1.799 40.851 39.000 0.087 0.000 1.190 117 F HN 0.375 nan 8.300 nan 0.000 0.448 118 M N 4.772 124.646 119.600 0.456 0.000 2.197 118 M HA 0.479 4.959 4.480 -0.000 0.000 0.301 118 M C -1.866 174.740 176.300 0.511 0.000 0.987 118 M CA -0.709 54.859 55.300 0.448 0.000 0.921 118 M CB 1.402 34.234 32.600 0.387 0.000 1.569 118 M HN 0.600 nan 8.290 nan 0.000 0.431 119 F N 5.125 125.337 119.950 0.437 0.000 2.396 119 F HA 0.419 4.946 4.527 -0.000 0.000 0.343 119 F C -0.321 175.574 175.800 0.157 0.000 1.104 119 F CA -0.149 58.014 58.000 0.271 0.000 1.161 119 F CB 1.134 40.270 39.000 0.227 0.000 1.146 119 F HN 0.722 nan 8.300 nan 0.000 0.522 120 C N 4.989 124.084 119.300 -0.343 0.000 3.336 120 C HA 0.368 4.828 4.460 -0.000 0.000 0.291 120 C C 1.493 176.306 174.990 -0.296 0.000 1.363 120 C CA -0.023 58.882 59.018 -0.188 0.000 1.737 120 C CB -1.039 26.625 27.740 -0.125 0.000 2.274 120 C HN 1.068 nan 8.230 nan 0.000 0.663 121 G N 0.755 109.063 108.800 -0.821 0.000 2.518 121 G HA2 0.273 4.233 3.960 -0.000 0.000 0.284 121 G HA3 0.273 4.233 3.960 -0.000 0.000 0.284 121 G C 0.332 175.299 174.900 0.112 0.000 1.362 121 G CA 0.287 45.193 45.100 -0.323 0.000 1.065 121 G HN 0.282 nan 8.290 nan 0.000 0.561 122 T N -1.172 113.468 114.554 0.143 0.000 2.748 122 T HA 0.349 4.699 4.350 -0.000 0.000 0.304 122 T C 1.792 176.601 174.700 0.182 0.000 1.041 122 T CA 0.498 62.676 62.100 0.131 0.000 1.033 122 T CB 0.642 69.562 68.868 0.087 0.000 0.995 122 T HN 0.728 nan 8.240 nan 0.000 0.536 123 A N 2.100 124.989 122.820 0.115 0.000 2.014 123 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 123 A C 1.935 179.558 177.584 0.063 0.000 1.163 123 A CA 1.222 53.314 52.037 0.092 0.000 0.652 123 A CB -0.417 18.622 19.000 0.064 0.000 0.808 123 A HN 0.895 nan 8.150 nan 0.000 0.449 124 N N -0.681 118.055 118.700 0.061 0.000 2.280 124 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 124 N C -0.438 175.096 175.510 0.041 0.000 1.109 124 N CA 0.006 53.078 53.050 0.038 0.000 0.855 124 N CB 0.323 38.829 38.487 0.032 0.000 0.974 124 N HN 0.227 nan 8.380 nan 0.000 0.482 125 T N 1.493 116.099 114.554 0.087 0.000 2.884 125 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 125 T C 0.589 175.296 174.700 0.012 0.000 0.998 125 T CA 0.065 62.236 62.100 0.118 0.000 1.124 125 T CB 1.323 70.359 68.868 0.280 0.000 0.931 125 T HN 0.167 nan 8.240 nan 0.000 0.531 126 T N -0.446 114.084 114.554 -0.039 0.000 2.896 126 T HA 0.819 5.169 4.350 -0.000 0.000 0.297 126 T C -0.623 173.977 174.700 -0.168 0.000 1.108 126 T CA -0.784 61.207 62.100 -0.182 0.000 1.004 126 T CB 1.801 70.590 68.868 -0.130 0.000 1.159 126 T HN 0.544 nan 8.240 nan 0.000 0.499 127 V N -0.076 119.664 119.914 -0.290 0.000 3.121 127 V HA 0.823 4.942 4.120 -0.000 0.000 0.308 127 V C -2.036 173.874 176.094 -0.306 0.000 1.492 127 V CA -1.054 61.101 62.300 -0.242 0.000 1.034 127 V CB 2.303 33.991 31.823 -0.224 0.000 1.066 127 V HN 1.103 nan 8.190 nan 0.000 0.472 128 K N 2.028 122.264 120.400 -0.274 0.000 2.707 128 K HA 0.495 4.815 4.320 -0.000 0.000 0.283 128 K C -1.210 175.269 176.600 -0.202 0.000 1.105 128 K CA -0.383 55.757 56.287 -0.245 0.000 1.018 128 K CB 1.435 33.865 32.500 -0.115 0.000 1.315 128 K HN 0.531 nan 8.250 nan 0.000 0.495 129 L N 1.986 123.048 121.223 -0.268 0.000 2.891 129 L HA 0.617 4.957 4.340 -0.000 0.000 0.216 129 L C -0.135 176.752 176.870 0.028 0.000 1.209 129 L CA -1.175 53.580 54.840 -0.142 0.000 0.957 129 L CB 0.547 42.494 42.059 -0.186 0.000 1.876 129 L HN 0.477 nan 8.230 nan 0.000 0.532 130 L N 1.400 122.683 121.223 0.100 0.000 2.727 130 L HA 0.279 4.619 4.340 -0.000 0.000 0.255 130 L C -1.530 175.449 176.870 0.181 0.000 0.983 130 L CA -0.463 54.475 54.840 0.164 0.000 0.945 130 L CB 1.020 43.165 42.059 0.144 0.000 1.242 130 L HN 0.255 nan 8.230 nan 0.000 0.449 131 L N 3.563 124.873 121.223 0.146 0.000 2.331 131 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 131 L C 0.454 177.445 176.870 0.201 0.000 1.106 131 L CA 0.112 55.007 54.840 0.091 0.000 0.824 131 L CB 0.926 42.995 42.059 0.018 0.000 1.142 131 L HN 0.712 nan 8.230 nan 0.000 0.443 132 A N 4.169 127.112 122.820 0.205 0.000 2.449 132 A HA 0.589 4.909 4.320 -0.000 0.000 0.302 132 A C -1.732 176.025 177.584 0.289 0.000 1.048 132 A CA -0.494 51.689 52.037 0.244 0.000 0.708 132 A CB 1.702 20.802 19.000 0.165 0.000 1.274 132 A HN 0.535 nan 8.150 nan 0.000 0.410 133 Y N 1.950 122.339 120.300 0.147 0.000 2.328 133 Y HA 0.595 5.145 4.550 -0.000 0.000 0.333 133 Y C -0.313 175.641 175.900 0.091 0.000 0.958 133 Y CA -1.047 57.130 58.100 0.128 0.000 1.167 133 Y CB 1.547 40.095 38.460 0.147 0.000 1.151 133 Y HN 0.596 nan 8.280 nan 0.000 0.470 134 T N 7.304 121.762 114.554 -0.160 0.000 2.770 134 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 134 T C -2.834 171.517 174.700 -0.581 0.000 0.997 134 T CA -2.007 59.892 62.100 -0.336 0.000 0.949 134 T CB 0.978 69.818 68.868 -0.047 0.000 0.941 134 T HN 0.437 nan 8.240 nan 0.000 0.457 135 P HA 0.088 nan 4.420 nan 0.000 0.264 135 P C -1.854 175.277 177.300 -0.282 0.000 1.183 135 P CA -0.820 61.961 63.100 -0.533 0.000 0.763 135 P CB -0.239 31.229 31.700 -0.386 0.000 0.807 136 P HA -0.023 nan 4.420 nan 0.000 0.272 136 P C 0.729 177.945 177.300 -0.140 0.000 1.248 136 P CA 0.633 63.621 63.100 -0.186 0.000 0.799 136 P CB 0.240 31.861 31.700 -0.132 0.000 0.997 137 G N -1.070 107.666 108.800 -0.106 0.000 2.179 137 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 137 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 137 G C -0.049 174.822 174.900 -0.049 0.000 0.990 137 G CA 0.174 45.233 45.100 -0.069 0.000 0.646 137 G HN 0.656 nan 8.290 nan 0.000 0.517 138 I N -0.435 120.103 120.570 -0.052 0.000 3.850 138 I HA 0.816 4.986 4.170 -0.000 0.000 0.272 138 I C -0.625 175.519 176.117 0.045 0.000 1.109 138 I CA -0.726 60.568 61.300 -0.010 0.000 1.282 138 I CB 1.701 39.691 38.000 -0.018 0.000 1.337 138 I HN 0.481 nan 8.210 nan 0.000 0.438 139 A N 1.184 124.063 122.820 0.098 0.000 2.380 139 A HA 0.448 4.768 4.320 -0.000 0.000 0.315 139 A C -0.804 176.954 177.584 0.289 0.000 1.101 139 A CA -0.487 51.673 52.037 0.206 0.000 0.771 139 A CB 1.211 20.288 19.000 0.128 0.000 1.287 139 A HN 0.664 nan 8.150 nan 0.000 0.436 140 E N 1.686 122.145 120.200 0.431 0.000 2.653 140 E HA 0.022 4.372 4.350 -0.000 0.000 0.264 140 E C -1.928 174.789 176.600 0.195 0.000 0.949 140 E CA -0.640 55.930 56.400 0.283 0.000 0.953 140 E CB 0.378 29.999 29.700 -0.132 0.000 0.925 140 E HN 0.400 nan 8.360 nan 0.000 0.475 141 P HA 0.033 nan 4.420 nan 0.000 0.286 141 P C -0.050 177.431 177.300 0.301 0.000 1.269 141 P CA -0.233 62.992 63.100 0.208 0.000 0.787 141 P CB 1.526 33.338 31.700 0.188 0.000 0.920 142 T N -0.589 114.100 114.554 0.225 0.000 3.035 142 T HA 0.044 4.394 4.350 -0.000 0.000 0.259 142 T C 1.027 175.967 174.700 0.402 0.000 1.078 142 T CA 0.697 62.953 62.100 0.260 0.000 1.132 142 T CB -0.237 68.709 68.868 0.129 0.000 0.900 142 T HN 0.538 nan 8.240 nan 0.000 0.480 143 T N -0.156 114.507 114.554 0.181 0.000 2.926 143 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 143 T C 0.921 175.160 174.700 -0.768 0.000 1.054 143 T CA -0.993 61.075 62.100 -0.053 0.000 1.015 143 T CB 2.299 71.121 68.868 -0.077 0.000 1.167 143 T HN 0.077 nan 8.240 nan 0.000 0.526 144 R N 1.053 120.981 120.500 -0.954 0.000 2.070 144 R HA -0.020 4.319 4.340 -0.000 0.000 0.232 144 R C 2.356 178.221 176.300 -0.724 0.000 1.138 144 R CA 1.944 57.272 56.100 -1.287 0.000 0.936 144 R CB -0.393 29.512 30.300 -0.659 0.000 0.839 144 R HN 0.762 nan 8.270 nan 0.000 0.429 145 K N 0.565 120.718 120.400 -0.412 0.000 2.001 145 K HA -0.276 4.044 4.320 -0.000 0.000 0.223 145 K C 1.581 178.016 176.600 -0.275 0.000 1.055 145 K CA 2.553 58.673 56.287 -0.278 0.000 0.965 145 K CB -0.519 31.877 32.500 -0.174 0.000 0.730 145 K HN 0.120 nan 8.250 nan 0.000 0.449 146 D N -0.376 119.888 120.400 -0.226 0.000 2.244 146 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 146 D C 1.577 177.770 176.300 -0.179 0.000 1.006 146 D CA 1.681 55.586 54.000 -0.157 0.000 0.888 146 D CB -0.120 40.625 40.800 -0.092 0.000 0.912 146 D HN 0.476 nan 8.370 nan 0.000 0.452 147 A N 0.379 123.013 122.820 -0.310 0.000 1.835 147 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 147 A C 1.992 179.418 177.584 -0.263 0.000 1.210 147 A CA 1.808 53.691 52.037 -0.257 0.000 0.605 147 A CB -0.679 18.081 19.000 -0.401 0.000 0.860 147 A HN 0.298 nan 8.150 nan 0.000 0.447 148 M N 0.077 119.431 119.600 -0.410 0.000 2.706 148 M HA 0.052 4.532 4.480 -0.000 0.000 0.253 148 M C 0.967 177.055 176.300 -0.353 0.000 1.063 148 M CA 1.265 56.248 55.300 -0.529 0.000 1.067 148 M CB -1.161 31.035 32.600 -0.673 0.000 1.423 148 M HN 0.214 nan 8.290 nan 0.000 0.530 149 L N 0.147 121.248 121.223 -0.204 0.000 2.622 149 L HA 0.167 4.507 4.340 -0.000 0.000 0.233 149 L C 1.340 178.178 176.870 -0.054 0.000 1.156 149 L CA 0.259 55.035 54.840 -0.107 0.000 0.866 149 L CB -1.202 40.799 42.059 -0.096 0.000 0.980 149 L HN 0.631 nan 8.230 nan 0.000 0.448 150 G N -0.923 107.849 108.800 -0.046 0.000 2.990 150 G HA2 0.293 4.253 3.960 -0.000 0.000 0.208 150 G HA3 0.293 4.253 3.960 -0.000 0.000 0.208 150 G C -0.561 174.413 174.900 0.123 0.000 1.334 150 G CA -0.250 44.838 45.100 -0.020 0.000 1.024 150 G HN -0.041 nan 8.290 nan 0.000 0.574 151 T N 1.270 115.875 114.554 0.085 0.000 2.834 151 T HA 0.458 4.808 4.350 -0.000 0.000 0.298 151 T C -0.056 174.817 174.700 0.289 0.000 0.966 151 T CA 0.211 62.416 62.100 0.175 0.000 1.141 151 T CB 0.113 69.095 68.868 0.190 0.000 0.905 151 T HN 0.729 nan 8.240 nan 0.000 0.535 152 H N -0.358 118.769 119.070 0.094 0.000 2.928 152 H HA 0.734 5.290 4.556 -0.000 0.000 0.285 152 H C -1.915 173.476 175.328 0.106 0.000 1.438 152 H CA -1.223 54.889 56.048 0.107 0.000 1.176 152 H CB 0.993 30.796 29.762 0.067 0.000 1.864 152 H HN 0.367 nan 8.280 nan 0.000 0.567 153 V N 2.061 122.096 119.914 0.201 0.000 2.653 153 V HA 0.146 4.266 4.120 -0.000 0.000 0.298 153 V C -0.456 175.769 176.094 0.218 0.000 1.097 153 V CA -0.721 61.653 62.300 0.122 0.000 0.908 153 V CB 1.740 33.648 31.823 0.142 0.000 1.024 153 V HN 0.538 nan 8.190 nan 0.000 0.435 154 I N 4.372 125.058 120.570 0.192 0.000 2.329 154 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 154 I C -0.242 176.015 176.117 0.234 0.000 1.109 154 I CA 0.040 61.458 61.300 0.197 0.000 1.297 154 I CB 0.388 38.476 38.000 0.146 0.000 1.433 154 I HN 0.817 nan 8.210 nan 0.000 0.509 155 W N 8.665 129.985 121.300 0.033 0.000 2.338 155 W HA 0.337 4.997 4.660 -0.000 0.000 0.307 155 W C -0.415 176.101 176.519 -0.004 0.000 1.167 155 W CA -0.835 56.522 57.345 0.020 0.000 1.208 155 W CB 0.590 30.067 29.460 0.027 0.000 1.228 155 W HN 0.474 nan 8.180 nan 0.000 0.499 156 D N 5.774 126.285 120.400 0.185 0.000 2.344 156 D HA 0.230 4.870 4.640 -0.000 0.000 0.239 156 D C -1.064 175.142 176.300 -0.155 0.000 1.064 156 D CA -0.318 53.605 54.000 -0.127 0.000 0.829 156 D CB 1.954 42.749 40.800 -0.008 0.000 1.129 156 D HN 0.154 nan 8.370 nan 0.000 0.506 157 V N 3.600 123.213 119.914 -0.501 0.000 2.614 157 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 157 V C 1.198 177.167 176.094 -0.209 0.000 1.049 157 V CA 0.668 62.758 62.300 -0.350 0.000 1.038 157 V CB 1.341 32.678 31.823 -0.810 0.000 0.980 157 V HN 0.851 nan 8.190 nan 0.000 0.481 158 G N 2.827 111.582 108.800 -0.075 0.000 3.128 158 G HA2 0.139 4.099 3.960 -0.000 0.000 0.158 158 G HA3 0.139 4.099 3.960 -0.000 0.000 0.158 158 G C 0.260 175.147 174.900 -0.021 0.000 1.289 158 G CA 0.602 45.668 45.100 -0.056 0.000 0.829 158 G HN 0.513 nan 8.290 nan 0.000 0.618 159 L N -0.103 121.135 121.223 0.025 0.000 2.666 159 L HA 0.528 4.868 4.340 -0.000 0.000 0.184 159 L C 0.662 177.570 176.870 0.063 0.000 1.092 159 L CA 0.418 55.279 54.840 0.035 0.000 0.857 159 L CB -0.085 41.992 42.059 0.030 0.000 1.281 159 L HN 0.194 nan 8.230 nan 0.000 0.489 160 Q N 0.212 120.056 119.800 0.074 0.000 2.286 160 Q HA 0.100 4.440 4.340 -0.000 0.000 0.267 160 Q C 1.349 177.436 176.000 0.145 0.000 1.028 160 Q CA 0.512 56.364 55.803 0.083 0.000 0.901 160 Q CB 1.079 29.851 28.738 0.056 0.000 1.183 160 Q HN 0.499 nan 8.270 nan 0.000 0.392 161 S N 1.402 117.196 115.700 0.156 0.000 2.368 161 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 161 S C 1.031 175.801 174.600 0.283 0.000 1.029 161 S CA 0.753 59.109 58.200 0.260 0.000 0.988 161 S CB -0.038 63.303 63.200 0.235 0.000 0.838 161 S HN 0.521 nan 8.310 nan 0.000 0.462 162 T N 2.355 116.967 114.554 0.097 0.000 2.729 162 T HA 0.608 4.958 4.350 -0.000 0.000 0.298 162 T C -0.413 174.107 174.700 -0.299 0.000 1.013 162 T CA 0.074 62.134 62.100 -0.067 0.000 0.957 162 T CB 0.514 69.330 68.868 -0.087 0.000 1.130 162 T HN 0.491 nan 8.240 nan 0.000 0.526 163 I N 0.200 120.524 120.570 -0.409 0.000 2.732 163 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 163 I C -1.493 174.466 176.117 -0.263 0.000 1.672 163 I CA -0.117 60.889 61.300 -0.491 0.000 1.099 163 I CB 0.714 37.994 38.000 -1.201 0.000 1.571 163 I HN 0.537 nan 8.210 nan 0.000 0.437 164 S N 8.034 123.656 115.700 -0.130 0.000 2.537 164 S HA 0.939 5.409 4.470 -0.000 0.000 0.301 164 S C -0.612 174.009 174.600 0.036 0.000 1.092 164 S CA -0.700 57.481 58.200 -0.031 0.000 1.048 164 S CB 1.894 65.055 63.200 -0.064 0.000 1.053 164 S HN 0.828 nan 8.310 nan 0.000 0.501 165 M N 2.053 121.733 119.600 0.132 0.000 2.618 165 M HA 0.685 5.165 4.480 -0.000 0.000 0.281 165 M C -2.301 174.098 176.300 0.166 0.000 1.267 165 M CA -0.706 54.688 55.300 0.156 0.000 0.845 165 M CB 1.661 34.396 32.600 0.225 0.000 1.732 165 M HN 0.445 nan 8.290 nan 0.000 0.461 166 V N 1.917 121.918 119.914 0.144 0.000 2.680 166 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 166 V C -0.589 175.596 176.094 0.151 0.000 1.052 166 V CA -0.779 61.593 62.300 0.119 0.000 0.908 166 V CB 1.994 33.859 31.823 0.070 0.000 1.001 166 V HN 0.676 nan 8.190 nan 0.000 0.431 167 V N 6.503 126.480 119.914 0.105 0.000 2.270 167 V HA 0.260 4.380 4.120 -0.000 0.000 0.263 167 V C -1.905 174.223 176.094 0.056 0.000 1.066 167 V CA -1.606 60.703 62.300 0.014 0.000 0.857 167 V CB 0.913 32.671 31.823 -0.109 0.000 1.099 167 V HN 0.765 nan 8.190 nan 0.000 0.476 168 P HA -0.128 nan 4.420 nan 0.000 0.266 168 P C -0.116 177.293 177.300 0.182 0.000 1.193 168 P CA -0.150 63.052 63.100 0.169 0.000 0.770 168 P CB 0.878 32.681 31.700 0.172 0.000 0.836 169 W N 5.559 126.875 121.300 0.027 0.000 2.437 169 W HA 0.340 5.000 4.660 -0.000 0.000 0.312 169 W C -1.329 175.176 176.519 -0.023 0.000 1.242 169 W CA -0.371 56.958 57.345 -0.027 0.000 1.340 169 W CB -0.044 29.358 29.460 -0.098 0.000 1.327 169 W HN 0.239 nan 8.180 nan 0.000 0.476 170 I N 6.973 127.207 120.570 -0.561 0.000 2.782 170 I HA 0.011 4.181 4.170 -0.000 0.000 0.279 170 I C 0.221 175.998 176.117 -0.568 0.000 1.247 170 I CA -0.119 60.939 61.300 -0.403 0.000 1.062 170 I CB 0.707 38.642 38.000 -0.110 0.000 1.421 170 I HN 0.267 nan 8.210 nan 0.000 0.558 171 S N 2.550 117.766 115.700 -0.807 0.000 2.739 171 S HA 0.753 5.223 4.470 -0.000 0.000 0.306 171 S C 1.020 175.463 174.600 -0.260 0.000 1.115 171 S CA 0.255 58.111 58.200 -0.574 0.000 0.985 171 S CB 2.078 64.807 63.200 -0.785 0.000 1.133 171 S HN 0.457 nan 8.310 nan 0.000 0.541 172 A N 1.586 124.301 122.820 -0.176 0.000 1.878 172 A HA 0.272 4.592 4.320 -0.000 0.000 0.213 172 A C 1.360 178.899 177.584 -0.075 0.000 1.192 172 A CA 1.120 53.096 52.037 -0.103 0.000 0.619 172 A CB -1.318 17.639 19.000 -0.072 0.000 0.837 172 A HN 1.168 nan 8.150 nan 0.000 0.446 173 S N -1.610 114.074 115.700 -0.027 0.000 2.713 173 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 173 S C 0.603 175.247 174.600 0.073 0.000 1.168 173 S CA 0.059 58.286 58.200 0.045 0.000 0.994 173 S CB 0.230 63.484 63.200 0.091 0.000 1.054 173 S HN 0.423 nan 8.310 nan 0.000 0.555 174 H N -1.047 118.113 119.070 0.149 0.000 2.436 174 H HA 0.298 4.854 4.556 -0.000 0.000 0.294 174 H C -0.469 174.794 175.328 -0.108 0.000 1.048 174 H CA 1.271 57.349 56.048 0.050 0.000 1.353 174 H CB -0.027 29.737 29.762 0.003 0.000 1.414 174 H HN 0.520 nan 8.280 nan 0.000 0.536 175 Y N -0.769 119.587 120.300 0.094 0.000 2.598 175 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 175 Y C 0.117 176.020 175.900 0.005 0.000 1.038 175 Y CA -1.118 56.952 58.100 -0.049 0.000 1.100 175 Y CB 1.621 40.038 38.460 -0.071 0.000 1.281 175 Y HN -0.205 nan 8.280 nan 0.000 0.488 176 R N 0.346 120.912 120.500 0.109 0.000 2.836 176 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 176 R C -1.255 175.212 176.300 0.279 0.000 1.010 176 R CA -1.133 55.016 56.100 0.082 0.000 0.930 176 R CB 1.558 31.846 30.300 -0.020 0.000 1.218 176 R HN 0.674 nan 8.270 nan 0.000 0.473 177 N N 0.577 119.467 118.700 0.317 0.000 2.514 177 N HA 0.009 4.749 4.740 -0.000 0.000 0.277 177 N C 0.753 176.574 175.510 0.518 0.000 1.126 177 N CA 0.210 53.494 53.050 0.390 0.000 0.978 177 N CB 1.683 40.317 38.487 0.245 0.000 1.106 177 N HN 0.662 nan 8.380 nan 0.000 0.461 178 T N -0.796 114.031 114.554 0.455 0.000 2.652 178 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 178 T C 1.227 176.036 174.700 0.181 0.000 1.039 178 T CA 0.783 63.046 62.100 0.273 0.000 1.153 178 T CB -0.140 68.870 68.868 0.236 0.000 0.863 178 T HN 0.394 nan 8.240 nan 0.000 0.428 179 S N 4.222 120.030 115.700 0.180 0.000 2.409 179 S HA 0.408 4.878 4.470 -0.000 0.000 0.308 179 S C -2.054 172.633 174.600 0.145 0.000 1.080 179 S CA -1.676 56.603 58.200 0.132 0.000 1.081 179 S CB 0.105 63.365 63.200 0.101 0.000 1.009 179 S HN 0.366 nan 8.310 nan 0.000 0.502 180 P HA 0.438 nan 4.420 nan 0.000 0.279 180 P C 0.654 178.017 177.300 0.105 0.000 1.282 180 P CA -0.386 62.799 63.100 0.140 0.000 0.788 180 P CB 0.771 32.562 31.700 0.152 0.000 1.139 181 G N 0.173 109.030 108.800 0.095 0.000 2.583 181 G HA2 0.129 4.089 3.960 -0.000 0.000 0.214 181 G HA3 0.129 4.089 3.960 -0.000 0.000 0.214 181 G C 1.079 176.024 174.900 0.076 0.000 2.072 181 G CA -0.225 44.921 45.100 0.076 0.000 0.745 181 G HN 0.401 nan 8.290 nan 0.000 0.762 182 R N 0.025 120.567 120.500 0.070 0.000 2.308 182 R HA 0.334 4.674 4.340 -0.000 0.000 0.202 182 R C 1.209 177.555 176.300 0.078 0.000 0.898 182 R CA -0.001 56.141 56.100 0.070 0.000 1.046 182 R CB 0.505 30.838 30.300 0.056 0.000 1.026 182 R HN 0.327 nan 8.270 nan 0.000 0.512 183 S N 0.376 116.121 115.700 0.076 0.000 2.608 183 S HA 0.225 4.695 4.470 -0.000 0.000 0.261 183 S C -0.004 174.649 174.600 0.090 0.000 1.314 183 S CA 0.087 58.330 58.200 0.070 0.000 0.992 183 S CB 0.814 64.053 63.200 0.066 0.000 0.935 183 S HN 0.146 nan 8.310 nan 0.000 0.564 184 T N 1.385 115.976 114.554 0.062 0.000 2.816 184 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 184 T C -0.517 174.204 174.700 0.034 0.000 1.230 184 T CA -0.713 61.425 62.100 0.064 0.000 1.007 184 T CB 1.572 70.443 68.868 0.004 0.000 1.289 184 T HN 0.364 nan 8.240 nan 0.000 0.508 185 S N 0.312 116.053 115.700 0.068 0.000 2.741 185 S HA 0.610 5.080 4.470 -0.000 0.000 0.247 185 S C 0.590 175.262 174.600 0.119 0.000 1.050 185 S CA 0.141 58.392 58.200 0.084 0.000 1.025 185 S CB -0.195 63.143 63.200 0.230 0.000 0.897 185 S HN 1.374 nan 8.310 nan 0.000 0.508 186 G N 1.197 109.962 108.800 -0.058 0.000 2.757 186 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.638 186 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.638 186 G C -1.365 173.502 174.900 -0.056 0.000 1.344 186 G CA -0.883 44.165 45.100 -0.086 0.000 0.855 186 G HN 0.265 nan 8.290 nan 0.000 0.537 187 Y N -1.531 118.953 120.300 0.308 0.000 2.605 187 Y HA 0.755 5.305 4.550 -0.000 0.000 0.343 187 Y C 0.634 176.673 175.900 0.232 0.000 1.036 187 Y CA -1.531 56.686 58.100 0.195 0.000 1.065 187 Y CB 1.634 40.157 38.460 0.105 0.000 1.288 187 Y HN 0.592 nan 8.280 nan 0.000 0.481 188 I N 2.039 122.755 120.570 0.243 0.000 2.405 188 I HA 0.320 4.490 4.170 -0.000 0.000 0.280 188 I C -0.124 175.943 176.117 -0.082 0.000 1.027 188 I CA -0.643 60.717 61.300 0.100 0.000 1.161 188 I CB 1.037 38.990 38.000 -0.077 0.000 1.300 188 I HN 0.689 nan 8.210 nan 0.000 0.463 189 T N 1.752 116.330 114.554 0.039 0.000 2.874 189 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 189 T C -0.358 174.269 174.700 -0.121 0.000 0.994 189 T CA -0.632 61.425 62.100 -0.071 0.000 1.015 189 T CB 2.058 71.131 68.868 0.341 0.000 1.028 189 T HN 0.655 nan 8.240 nan 0.000 0.523 190 C N 3.191 122.253 119.300 -0.398 0.000 2.551 190 C HA 0.825 5.285 4.460 -0.000 0.000 0.332 190 C C -1.803 173.065 174.990 -0.203 0.000 1.139 190 C CA -0.799 58.123 59.018 -0.161 0.000 1.328 190 C CB -0.657 26.938 27.740 -0.243 0.000 1.903 190 C HN 0.920 nan 8.230 nan 0.000 0.459 191 W N 2.506 123.814 121.300 0.013 0.000 3.021 191 W HA 0.561 5.221 4.660 -0.000 0.000 0.337 191 W C -1.068 175.502 176.519 0.084 0.000 1.171 191 W CA -0.844 56.560 57.345 0.098 0.000 1.060 191 W CB 0.264 29.766 29.460 0.071 0.000 1.472 191 W HN 0.518 nan 8.180 nan 0.000 0.594 192 Y N 2.052 122.506 120.300 0.258 0.000 2.477 192 Y HA 0.133 4.683 4.550 -0.000 0.000 0.349 192 Y C 1.506 177.472 175.900 0.109 0.000 0.977 192 Y CA -0.345 57.832 58.100 0.130 0.000 1.214 192 Y CB 0.915 39.431 38.460 0.094 0.000 1.124 192 Y HN 0.404 nan 8.280 nan 0.000 0.521 193 Q N 1.976 121.861 119.800 0.141 0.000 2.062 193 Q HA -0.071 4.269 4.340 -0.000 0.000 0.196 193 Q C 1.302 177.352 176.000 0.084 0.000 0.967 193 Q CA 2.128 57.986 55.803 0.091 0.000 0.832 193 Q CB 0.242 29.005 28.738 0.042 0.000 0.899 193 Q HN 0.808 nan 8.270 nan 0.000 0.442 194 T N -2.675 111.924 114.554 0.074 0.000 2.435 194 T HA 0.448 4.798 4.350 -0.000 0.000 0.177 194 T C -0.138 174.644 174.700 0.137 0.000 0.716 194 T CA -0.557 61.584 62.100 0.069 0.000 1.523 194 T CB 0.316 69.195 68.868 0.019 0.000 2.878 194 T HN 0.173 nan 8.240 nan 0.000 0.405 195 R N -0.252 120.318 120.500 0.117 0.000 2.644 195 R HA 0.461 4.801 4.340 -0.000 0.000 0.257 195 R C -1.963 174.410 176.300 0.122 0.000 1.082 195 R CA -0.819 55.398 56.100 0.196 0.000 0.927 195 R CB 1.646 32.023 30.300 0.128 0.000 1.258 195 R HN 0.471 nan 8.270 nan 0.000 0.459 196 L N 3.455 124.783 121.223 0.176 0.000 2.483 196 L HA 0.368 4.707 4.340 -0.000 0.000 0.276 196 L C -1.165 175.756 176.870 0.084 0.000 1.213 196 L CA 0.651 55.556 54.840 0.107 0.000 0.843 196 L CB 1.185 43.333 42.059 0.148 0.000 1.107 196 L HN 0.391 nan 8.230 nan 0.000 0.487 197 V N 5.807 125.757 119.914 0.059 0.000 2.971 197 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 197 V C -0.182 175.940 176.094 0.046 0.000 1.130 197 V CA -0.520 61.806 62.300 0.044 0.000 0.964 197 V CB 1.837 33.673 31.823 0.022 0.000 1.029 197 V HN 0.873 nan 8.190 nan 0.000 0.427 198 I N 1.376 121.970 120.570 0.040 0.000 3.279 198 I HA 0.829 4.999 4.170 -0.000 0.000 0.315 198 I C -2.677 173.456 176.117 0.028 0.000 1.187 198 I CA -1.891 59.432 61.300 0.040 0.000 0.953 198 I CB 2.316 40.343 38.000 0.045 0.000 1.279 198 I HN 0.523 nan 8.210 nan 0.000 0.465 199 P HA 0.626 nan 4.420 nan 0.000 0.332 199 P C -2.869 174.442 177.300 0.019 0.000 1.298 199 P CA -1.590 61.522 63.100 0.020 0.000 0.755 199 P CB -0.122 31.590 31.700 0.019 0.000 1.465 200 P HA 0.268 nan 4.420 nan 0.000 0.286 200 P C -0.647 176.662 177.300 0.014 0.000 1.261 200 P CA 0.057 63.166 63.100 0.014 0.000 0.821 200 P CB 0.407 32.114 31.700 0.011 0.000 1.013 201 Q N -1.708 118.100 119.800 0.014 0.000 2.501 201 Q HA -0.075 4.265 4.340 -0.000 0.000 0.275 201 Q C -0.520 175.490 176.000 0.015 0.000 1.074 201 Q CA 1.054 56.865 55.803 0.013 0.000 0.974 201 Q CB -2.848 25.897 28.738 0.012 0.000 1.307 201 Q HN 0.752 nan 8.270 nan 0.000 0.513 202 T N -3.190 111.375 114.554 0.017 0.000 2.900 202 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 202 T C -2.801 171.910 174.700 0.018 0.000 1.044 202 T CA -1.993 60.119 62.100 0.020 0.000 0.995 202 T CB 2.533 71.418 68.868 0.028 0.000 1.072 202 T HN -0.251 nan 8.240 nan 0.000 0.473 203 P HA 0.146 nan 4.420 nan 0.000 0.260 203 P C -1.618 175.688 177.300 0.011 0.000 1.185 203 P CA -0.976 62.128 63.100 0.007 0.000 0.763 203 P CB 0.230 31.928 31.700 -0.002 0.000 0.776 204 P HA -0.036 nan 4.420 nan 0.000 0.245 204 P C -0.159 177.152 177.300 0.017 0.000 1.212 204 P CA 0.692 63.803 63.100 0.019 0.000 0.774 204 P CB 0.266 31.976 31.700 0.017 0.000 0.999 205 T N -2.976 111.576 114.554 -0.002 0.000 2.916 205 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 205 T C -0.915 173.743 174.700 -0.070 0.000 1.055 205 T CA -0.897 61.190 62.100 -0.022 0.000 1.009 205 T CB 2.497 71.350 68.868 -0.025 0.000 1.118 205 T HN 0.074 nan 8.240 nan 0.000 0.497 206 A N 1.673 124.419 122.820 -0.124 0.000 2.515 206 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 206 A C -0.755 176.657 177.584 -0.287 0.000 1.059 206 A CA -1.112 50.764 52.037 -0.267 0.000 0.698 206 A CB 1.448 20.182 19.000 -0.444 0.000 1.289 206 A HN 0.696 nan 8.150 nan 0.000 0.404 207 R N -0.067 120.239 120.500 -0.323 0.000 2.500 207 R HA 0.683 5.023 4.340 -0.000 0.000 0.277 207 R C -1.267 174.879 176.300 -0.257 0.000 1.026 207 R CA -0.904 55.048 56.100 -0.245 0.000 1.058 207 R CB 0.981 31.173 30.300 -0.180 0.000 1.078 207 R HN 0.675 nan 8.270 nan 0.000 0.509 208 L N 2.287 123.417 121.223 -0.154 0.000 2.491 208 L HA 0.378 4.718 4.340 -0.000 0.000 0.267 208 L C -1.547 175.303 176.870 -0.035 0.000 0.971 208 L CA -0.478 54.342 54.840 -0.033 0.000 0.857 208 L CB 1.261 43.310 42.059 -0.016 0.000 1.226 208 L HN 0.374 nan 8.230 nan 0.000 0.408 209 L N 4.027 125.252 121.223 0.004 0.000 2.448 209 L HA 0.707 5.047 4.340 -0.000 0.000 0.258 209 L C -0.195 176.579 176.870 -0.160 0.000 1.104 209 L CA -0.229 54.521 54.840 -0.151 0.000 0.800 209 L CB 1.580 43.473 42.059 -0.278 0.000 1.241 209 L HN 0.740 nan 8.230 nan 0.000 0.472 210 C N 0.740 119.784 119.300 -0.428 0.000 2.607 210 C HA 0.712 5.172 4.460 -0.000 0.000 0.350 210 C C -0.942 173.731 174.990 -0.528 0.000 1.101 210 C CA -0.747 58.012 59.018 -0.432 0.000 1.282 210 C CB -0.321 27.287 27.740 -0.219 0.000 1.825 210 C HN 0.491 nan 8.230 nan 0.000 0.460 211 F N 4.141 123.948 119.950 -0.239 0.000 2.541 211 F HA 0.868 5.395 4.527 0.000 0.000 0.331 211 F C 0.257 176.018 175.800 -0.065 0.000 1.057 211 F CA -0.885 57.027 58.000 -0.147 0.000 0.975 211 F CB 1.424 40.328 39.000 -0.160 0.000 1.246 211 F HN 0.418 nan 8.300 nan 0.000 0.484 212 V N 0.743 120.732 119.914 0.125 0.000 3.012 212 V HA 0.859 4.979 4.120 -0.000 0.000 0.307 212 V C -1.331 174.652 176.094 -0.186 0.000 1.166 212 V CA -0.267 61.975 62.300 -0.096 0.000 0.974 212 V CB 2.197 33.991 31.823 -0.049 0.000 1.040 212 V HN 1.063 nan 8.190 nan 0.000 0.428 213 S N 3.170 118.674 115.700 -0.327 0.000 2.587 213 S HA 0.812 5.282 4.470 -0.000 0.000 0.269 213 S C -0.331 174.029 174.600 -0.400 0.000 1.154 213 S CA -0.263 57.751 58.200 -0.311 0.000 0.824 213 S CB 1.115 64.184 63.200 -0.219 0.000 1.118 213 S HN 1.664 nan 8.310 nan 0.000 0.462 214 G N -0.543 107.989 108.800 -0.447 0.000 2.451 214 G HA2 0.546 4.506 3.960 -0.000 0.000 0.303 214 G HA3 0.546 4.506 3.960 -0.000 0.000 0.303 214 G C -0.112 174.680 174.900 -0.180 0.000 1.166 214 G CA -0.638 44.184 45.100 -0.464 0.000 0.884 214 G HN 0.949 nan 8.290 nan 0.000 0.514 215 C N -0.127 119.143 119.300 -0.049 0.000 2.365 215 C HA 0.320 4.780 4.460 -0.000 0.000 0.374 215 C C 2.325 177.336 174.990 0.035 0.000 1.318 215 C CA -0.501 58.512 59.018 -0.008 0.000 2.239 215 C CB 1.602 29.351 27.740 0.016 0.000 2.144 215 C HN 0.959 nan 8.230 nan 0.000 0.581 216 K N 0.750 121.157 120.400 0.012 0.000 2.218 216 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 216 K C 1.159 177.771 176.600 0.020 0.000 1.046 216 K CA 2.298 58.591 56.287 0.010 0.000 0.933 216 K CB -0.240 32.258 32.500 -0.004 0.000 0.728 216 K HN 0.638 nan 8.250 nan 0.000 0.454 217 D N 1.050 121.467 120.400 0.028 0.000 2.095 217 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 217 D C 0.365 176.666 176.300 0.002 0.000 0.990 217 D CA 0.393 54.393 54.000 0.001 0.000 0.836 217 D CB -0.432 40.380 40.800 0.020 0.000 0.979 217 D HN 0.159 nan 8.370 nan 0.000 0.447 218 F N 0.478 120.377 119.950 -0.085 0.000 2.422 218 F HA -0.152 4.375 4.527 -0.000 0.000 0.338 218 F C 0.513 176.256 175.800 -0.095 0.000 0.947 218 F CA 0.706 58.666 58.000 -0.067 0.000 1.187 218 F CB 0.249 39.242 39.000 -0.012 0.000 0.897 218 F HN 0.246 nan 8.300 nan 0.000 0.608 219 C N 6.820 125.537 119.300 -0.972 0.000 3.268 219 C HA 0.585 5.045 4.460 -0.000 0.000 0.374 219 C C -1.852 172.737 174.990 -0.669 0.000 1.126 219 C CA -1.084 57.545 59.018 -0.648 0.000 1.162 219 C CB -0.197 27.330 27.740 -0.355 0.000 1.503 219 C HN 0.828 nan 8.230 nan 0.000 0.538 220 L N 3.983 124.912 121.223 -0.490 0.000 2.256 220 L HA 0.959 5.299 4.340 -0.000 0.000 0.261 220 L C 0.164 176.820 176.870 -0.356 0.000 1.022 220 L CA -0.145 54.431 54.840 -0.440 0.000 0.828 220 L CB 1.769 43.337 42.059 -0.819 0.000 1.374 220 L HN 1.010 nan 8.230 nan 0.000 0.436 221 R N 1.013 121.364 120.500 -0.248 0.000 2.825 221 R HA 0.583 4.923 4.340 -0.000 0.000 0.274 221 R C -1.420 174.958 176.300 0.130 0.000 1.026 221 R CA -0.948 55.121 56.100 -0.051 0.000 0.867 221 R CB 0.650 30.882 30.300 -0.113 0.000 1.268 221 R HN 0.410 nan 8.270 nan 0.000 0.491 222 M N 1.108 120.790 119.600 0.136 0.000 3.929 222 M HA -0.037 4.443 4.480 -0.000 0.000 0.159 222 M C -1.433 174.931 176.300 0.106 0.000 1.508 222 M CA 1.193 56.496 55.300 0.005 0.000 1.059 222 M CB -0.718 31.707 32.600 -0.292 0.000 1.337 222 M HN 1.047 nan 8.290 nan 0.000 0.317 223 A N 4.311 127.149 122.820 0.029 0.000 2.491 223 A HA 0.646 4.966 4.320 -0.000 0.000 0.261 223 A C 0.374 177.866 177.584 -0.153 0.000 1.101 223 A CA 0.801 52.719 52.037 -0.198 0.000 0.772 223 A CB 0.143 19.045 19.000 -0.163 0.000 1.043 223 A HN 1.024 nan 8.150 nan 0.000 0.501 224 R N 1.565 121.951 120.500 -0.190 0.000 2.781 224 R HA 0.629 4.968 4.340 -0.000 0.000 0.269 224 R C -1.553 174.663 176.300 -0.140 0.000 1.025 224 R CA -0.858 55.172 56.100 -0.116 0.000 0.914 224 R CB 0.566 30.825 30.300 -0.070 0.000 1.236 224 R HN 0.328 nan 8.270 nan 0.000 0.465 225 D N 0.712 121.036 120.400 -0.126 0.000 2.308 225 D HA 0.122 4.762 4.640 -0.000 0.000 0.251 225 D C -0.359 175.764 176.300 -0.296 0.000 1.127 225 D CA 0.256 54.148 54.000 -0.180 0.000 0.876 225 D CB 1.599 42.339 40.800 -0.099 0.000 1.176 225 D HN 0.532 nan 8.370 nan 0.000 0.446 226 T N 1.497 115.689 114.554 -0.603 0.000 2.906 226 T HA -0.049 4.301 4.350 -0.000 0.000 0.320 226 T C 1.278 175.822 174.700 -0.260 0.000 1.088 226 T CA 0.020 61.753 62.100 -0.611 0.000 1.120 226 T CB 0.256 68.551 68.868 -0.955 0.000 1.000 226 T HN 0.537 nan 8.240 nan 0.000 0.550 227 N N 2.286 120.890 118.700 -0.161 0.000 2.227 227 N HA 0.106 4.846 4.740 -0.000 0.000 0.196 227 N C 0.738 176.226 175.510 -0.037 0.000 1.142 227 N CA 0.125 53.129 53.050 -0.076 0.000 0.887 227 N CB -0.079 38.381 38.487 -0.045 0.000 1.022 227 N HN 0.399 nan 8.380 nan 0.000 0.500 228 L N 0.274 121.484 121.223 -0.023 0.000 2.682 228 L HA 0.293 4.633 4.340 -0.000 0.000 0.240 228 L C -0.528 176.406 176.870 0.106 0.000 1.178 228 L CA 0.142 55.002 54.840 0.033 0.000 0.970 228 L CB -1.468 40.618 42.059 0.045 0.000 1.179 228 L HN 0.417 nan 8.230 nan 0.000 0.435 229 H N 0.020 119.068 119.070 -0.037 0.000 3.155 229 H HA 0.559 5.115 4.556 -0.000 0.000 0.328 229 H C -1.337 173.978 175.328 -0.022 0.000 1.059 229 H CA -0.997 55.041 56.048 -0.016 0.000 1.378 229 H CB 1.022 30.785 29.762 0.002 0.000 1.998 229 H HN -0.104 nan 8.280 nan 0.000 0.480 230 L N 1.778 122.584 121.223 -0.694 0.000 2.230 230 L HA 0.645 4.985 4.340 -0.000 0.000 0.255 230 L C -0.976 175.604 176.870 -0.484 0.000 1.039 230 L CA -1.066 53.504 54.840 -0.451 0.000 0.846 230 L CB 1.619 43.549 42.059 -0.214 0.000 1.419 230 L HN 0.788 nan 8.230 nan 0.000 0.435 231 Q N 1.514 121.184 119.800 -0.216 0.000 2.483 231 Q HA 0.354 4.694 4.340 -0.000 0.000 0.245 231 Q C -1.482 174.477 176.000 -0.069 0.000 0.902 231 Q CA -0.128 55.605 55.803 -0.117 0.000 0.767 231 Q CB 1.707 30.418 28.738 -0.045 0.000 1.341 231 Q HN 0.865 nan 8.270 nan 0.000 0.453 232 S N 1.691 117.355 115.700 -0.060 0.000 2.423 232 S HA 0.751 5.221 4.470 -0.000 0.000 0.317 232 S C 0.336 174.921 174.600 -0.024 0.000 1.065 232 S CA 0.104 58.281 58.200 -0.039 0.000 1.111 232 S CB 1.048 64.225 63.200 -0.038 0.000 0.968 232 S HN 0.971 nan 8.310 nan 0.000 0.474 233 G N 2.232 111.023 108.800 -0.016 0.000 2.981 233 G HA2 0.352 4.311 3.960 -0.000 0.000 0.686 233 G HA3 0.352 4.311 3.960 -0.000 0.000 0.686 233 G C 0.260 175.158 174.900 -0.004 0.000 1.068 233 G CA -0.539 44.555 45.100 -0.009 0.000 0.806 233 G HN 1.944 nan 8.290 nan 0.000 0.568 234 A N 1.375 124.195 122.820 -0.000 0.000 2.671 234 A HA 0.311 4.631 4.320 -0.000 0.000 0.227 234 A C 0.914 178.503 177.584 0.008 0.000 1.122 234 A CA 1.348 53.388 52.037 0.005 0.000 0.846 234 A CB -0.012 18.990 19.000 0.004 0.000 1.001 234 A HN 1.671 nan 8.150 nan 0.000 0.506 235 I N 0.330 120.907 120.570 0.012 0.000 2.474 235 I HA 0.530 4.700 4.170 -0.000 0.000 0.294 235 I C 0.660 176.785 176.117 0.012 0.000 1.005 235 I CA -0.366 60.943 61.300 0.016 0.000 1.113 235 I CB 1.915 39.929 38.000 0.023 0.000 1.289 235 I HN 0.761 nan 8.210 nan 0.000 0.436 236 A N 5.972 128.799 122.820 0.012 0.000 2.401 236 A HA 0.495 4.815 4.320 -0.000 0.000 0.259 236 A C -0.076 177.513 177.584 0.009 0.000 1.103 236 A CA -0.379 51.664 52.037 0.009 0.000 0.789 236 A CB 0.346 19.351 19.000 0.008 0.000 1.035 236 A HN 0.782 nan 8.150 nan 0.000 0.491 237 Q N 0.000 119.804 119.800 0.007 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 237 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481