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 1b5f_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSAVVALTND RDTSYFGEIG IGTPPQKFTV IFDTGSSVLW VPSSKcNSKA DATA SEQUENCE cRAHSMYESS DSSTYKENGT FGAIIYGTGS ITGFFSQDSV TIGDLVVKEQ DATA SEQUENCE DFIEATDEAD NVFLHRLFDG ILGLSFQXTX XXISVPVWYN MLNQGLVKER DATA SEQUENCE RFSFWLNRNV EEGGELVFGG LDPNHFRGDH TYVPVTYQYY WQFGIGDVLI DATA SEQUENCE GDKSGFcAPG cQAFADSGTS LLSGPTAIVT QINHAIGAN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 0 G C 0.000 174.955 174.900 0.091 0.000 0.946 0 G CA 0.000 45.147 45.100 0.078 0.000 0.502 1 S N -0.586 115.178 115.700 0.108 0.000 2.434 1 S HA 0.065 4.514 4.470 -0.035 0.000 0.243 1 S C 1.173 175.838 174.600 0.107 0.000 1.045 1 S CA 1.910 60.169 58.200 0.098 0.000 1.019 1 S CB -0.112 63.150 63.200 0.102 0.000 0.811 1 S HN 1.838 nan 8.310 nan 0.000 0.485 2 A N 0.360 123.272 122.820 0.153 0.000 2.459 2 A HA 0.631 4.930 4.320 -0.035 0.000 0.296 2 A C -1.007 176.663 177.584 0.144 0.000 1.039 2 A CA -0.570 51.555 52.037 0.147 0.000 0.698 2 A CB 1.480 20.576 19.000 0.160 0.000 1.261 2 A HN 0.048 nan 8.150 nan 0.000 0.405 3 V N 2.563 122.525 119.914 0.080 0.000 2.417 3 V HA 0.521 4.620 4.120 -0.035 0.000 0.291 3 V C -0.376 175.728 176.094 0.017 0.000 1.024 3 V CA -0.517 61.800 62.300 0.028 0.000 0.861 3 V CB 1.558 33.400 31.823 0.031 0.000 0.985 3 V HN 0.677 nan 8.190 nan 0.000 0.436 4 V N 4.267 124.145 119.914 -0.060 0.000 2.378 4 V HA 0.657 4.756 4.120 -0.035 0.000 0.288 4 V C 0.534 176.586 176.094 -0.069 0.000 1.016 4 V CA -0.708 61.546 62.300 -0.077 0.000 0.840 4 V CB 1.589 33.270 31.823 -0.236 0.000 0.994 4 V HN 0.968 nan 8.190 nan 0.000 0.431 5 A N 6.572 129.402 122.820 0.016 0.000 2.409 5 A HA 0.703 5.002 4.320 -0.035 0.000 0.262 5 A C -0.351 177.265 177.584 0.052 0.000 1.113 5 A CA -0.140 51.925 52.037 0.047 0.000 0.790 5 A CB 0.085 19.129 19.000 0.074 0.000 1.046 5 A HN 0.821 nan 8.150 nan 0.000 0.496 6 L N 2.071 123.316 121.223 0.035 0.000 2.325 6 L HA 0.438 4.757 4.340 -0.035 0.000 0.278 6 L C 0.261 177.110 176.870 -0.035 0.000 1.023 6 L CA -0.524 54.337 54.840 0.036 0.000 0.811 6 L CB 1.921 44.018 42.059 0.063 0.000 1.249 6 L HN 0.632 nan 8.230 nan 0.000 0.431 7 T N 1.497 115.950 114.554 -0.169 0.000 2.799 7 T HA 0.169 4.498 4.350 -0.035 0.000 0.286 7 T C -0.048 174.271 174.700 -0.636 0.000 0.973 7 T CA -0.394 61.493 62.100 -0.356 0.000 1.035 7 T CB 0.726 69.380 68.868 -0.355 0.000 0.932 7 T HN 0.377 nan 8.240 nan 0.000 0.469 8 N N 2.939 121.340 118.700 -0.499 0.000 2.439 8 N HA 0.117 4.836 4.740 -0.035 0.000 0.249 8 N C -1.248 173.957 175.510 -0.509 0.000 1.003 8 N CA -0.564 52.051 53.050 -0.724 0.000 0.942 8 N CB 1.033 39.200 38.487 -0.533 0.000 1.115 8 N HN 0.516 nan 8.380 nan 0.000 0.505 9 D N 2.900 122.996 120.400 -0.506 0.000 2.428 9 D HA 0.263 4.882 4.640 -0.035 0.000 0.221 9 D C -0.028 176.171 176.300 -0.168 0.000 1.123 9 D CA -0.106 53.788 54.000 -0.176 0.000 0.869 9 D CB 0.052 40.921 40.800 0.115 0.000 1.032 9 D HN 0.520 nan 8.370 nan 0.000 0.506 10 R N 3.165 123.584 120.500 -0.134 0.000 3.627 10 R HA -0.223 4.096 4.340 -0.035 0.000 0.281 10 R C -0.173 176.054 176.300 -0.122 0.000 1.140 10 R CA 0.694 56.737 56.100 -0.096 0.000 0.761 10 R CB -1.339 28.937 30.300 -0.041 0.000 1.181 10 R HN 0.569 nan 8.270 nan 0.000 0.472 11 D N -2.577 117.694 120.400 -0.215 0.000 3.067 11 D HA -0.198 4.421 4.640 -0.035 0.000 0.216 11 D C 0.979 177.216 176.300 -0.106 0.000 1.162 11 D CA 2.259 56.154 54.000 -0.174 0.000 0.960 11 D CB -0.990 39.776 40.800 -0.056 0.000 1.129 11 D HN 0.723 nan 8.370 nan 0.000 0.408 12 T N -4.697 109.784 114.554 -0.123 0.000 2.985 12 T HA 0.394 4.723 4.350 -0.035 0.000 0.254 12 T C 0.511 175.216 174.700 0.009 0.000 1.021 12 T CA 0.262 62.349 62.100 -0.021 0.000 0.957 12 T CB 0.761 69.633 68.868 0.007 0.000 1.047 12 T HN 0.068 nan 8.240 nan 0.000 0.511 13 S N 0.049 115.693 115.700 -0.094 0.000 2.556 13 S HA 0.683 5.132 4.470 -0.035 0.000 0.271 13 S C -2.082 172.348 174.600 -0.283 0.000 1.135 13 S CA -0.918 57.291 58.200 0.015 0.000 0.858 13 S CB 1.341 64.689 63.200 0.246 0.000 1.114 13 S HN 0.281 nan 8.310 nan 0.000 0.468 14 Y N 1.551 121.805 120.300 -0.078 0.000 2.391 14 Y HA 0.746 5.278 4.550 -0.030 0.000 0.341 14 Y C -0.499 175.369 175.900 -0.054 0.000 0.965 14 Y CA -0.988 56.981 58.100 -0.217 0.000 1.067 14 Y CB 1.318 39.700 38.460 -0.130 0.000 1.199 14 Y HN 0.780 nan 8.280 nan 0.000 0.450 15 F N -0.491 119.588 119.950 0.215 0.000 2.685 15 F HA 1.027 5.530 4.527 -0.039 0.000 0.315 15 F C -0.298 175.657 175.800 0.259 0.000 1.126 15 F CA -1.627 56.507 58.000 0.223 0.000 0.950 15 F CB 1.328 40.407 39.000 0.132 0.000 1.360 15 F HN 0.603 nan 8.300 nan 0.000 0.469 16 G N -0.631 108.540 108.800 0.619 0.000 2.749 16 G HA2 0.503 4.442 3.960 -0.035 0.000 0.300 16 G HA3 0.503 4.442 3.960 -0.035 0.000 0.300 16 G C -2.317 172.853 174.900 0.451 0.000 1.352 16 G CA -0.845 44.561 45.100 0.510 0.000 0.789 16 G HN 0.929 nan 8.290 nan 0.000 0.509 17 E N -0.595 119.817 120.200 0.353 0.000 2.214 17 E HA 0.623 4.951 4.350 -0.035 0.000 0.274 17 E C -0.544 176.209 176.600 0.256 0.000 0.977 17 E CA -0.687 55.857 56.400 0.239 0.000 0.827 17 E CB 1.541 31.339 29.700 0.164 0.000 1.130 17 E HN 0.575 nan 8.360 nan 0.000 0.394 18 I N -0.719 119.953 120.570 0.170 0.000 3.174 18 I HA 0.787 4.936 4.170 -0.035 0.000 0.313 18 I C -0.323 175.868 176.117 0.125 0.000 1.155 18 I CA -1.164 60.217 61.300 0.135 0.000 0.977 18 I CB 2.270 40.301 38.000 0.053 0.000 1.248 18 I HN 0.507 nan 8.210 nan 0.000 0.453 19 G N 3.012 111.867 108.800 0.092 0.000 2.495 19 G HA2 0.764 4.703 3.960 -0.035 0.000 0.318 19 G HA3 0.764 4.703 3.960 -0.035 0.000 0.318 19 G C -1.193 173.751 174.900 0.075 0.000 1.257 19 G CA -0.746 44.416 45.100 0.102 0.000 0.962 19 G HN 0.599 nan 8.290 nan 0.000 0.483 20 I N 1.393 122.051 120.570 0.146 0.000 2.466 20 I HA 0.703 4.852 4.170 -0.035 0.000 0.289 20 I C 0.523 176.758 176.117 0.196 0.000 1.026 20 I CA -0.301 61.010 61.300 0.019 0.000 1.078 20 I CB 1.886 39.689 38.000 -0.329 0.000 1.249 20 I HN 1.038 nan 8.210 nan 0.000 0.429 21 G N 3.744 112.649 108.800 0.175 0.000 2.541 21 G HA2 -0.071 3.868 3.960 -0.035 0.000 0.686 21 G HA3 -0.071 3.868 3.960 -0.035 0.000 0.686 21 G C -0.802 174.190 174.900 0.153 0.000 1.286 21 G CA -0.962 44.288 45.100 0.249 0.000 0.894 21 G HN 0.528 nan 8.290 nan 0.000 0.575 22 T N 3.619 118.259 114.554 0.144 0.000 2.864 22 T HA 0.666 4.995 4.350 -0.035 0.000 0.299 22 T C -2.218 172.531 174.700 0.082 0.000 1.011 22 T CA -0.517 61.641 62.100 0.098 0.000 0.975 22 T CB 2.330 71.252 68.868 0.090 0.000 0.962 22 T HN 0.632 nan 8.240 nan 0.000 0.448 23 P HA 0.347 nan 4.420 nan 0.000 0.274 23 P C -2.919 174.420 177.300 0.065 0.000 1.246 23 P CA -1.930 61.201 63.100 0.053 0.000 0.795 23 P CB -0.357 31.363 31.700 0.034 0.000 1.006 24 P HA 0.199 nan 4.420 nan 0.000 0.276 24 P C -0.465 176.866 177.300 0.052 0.000 1.253 24 P CA 0.228 63.371 63.100 0.071 0.000 0.766 24 P CB 0.191 31.922 31.700 0.052 0.000 0.845 25 Q N 2.103 121.961 119.800 0.097 0.000 2.288 25 Q HA 0.247 4.566 4.340 -0.035 0.000 0.254 25 Q C 0.095 175.998 176.000 -0.161 0.000 0.932 25 Q CA -0.301 55.499 55.803 -0.006 0.000 0.902 25 Q CB 1.281 30.091 28.738 0.119 0.000 1.203 25 Q HN 0.307 nan 8.270 nan 0.000 0.415 26 K N 2.279 122.460 120.400 -0.365 0.000 2.174 26 K HA 0.437 4.736 4.320 -0.035 0.000 0.275 26 K C -1.206 174.925 176.600 -0.782 0.000 1.015 26 K CA -0.152 55.931 56.287 -0.340 0.000 0.933 26 K CB 0.609 32.997 32.500 -0.186 0.000 1.025 26 K HN 0.385 nan 8.250 nan 0.000 0.463 27 F N 0.008 119.935 119.950 -0.038 0.000 2.588 27 F HA 0.244 4.749 4.527 -0.036 0.000 0.310 27 F C 0.078 175.842 175.800 -0.060 0.000 1.082 27 F CA -0.863 57.095 58.000 -0.070 0.000 0.929 27 F CB 2.245 41.159 39.000 -0.144 0.000 1.254 27 F HN 0.249 nan 8.300 nan 0.000 0.455 28 T N 3.237 117.855 114.554 0.106 0.000 2.744 28 T HA 0.610 4.939 4.350 -0.035 0.000 0.291 28 T C -0.636 174.050 174.700 -0.023 0.000 0.957 28 T CA -0.523 61.606 62.100 0.049 0.000 1.002 28 T CB 0.727 69.571 68.868 -0.041 0.000 0.919 28 T HN 0.524 nan 8.240 nan 0.000 0.468 29 V N 1.687 121.564 119.914 -0.061 0.000 2.962 29 V HA 0.662 4.761 4.120 -0.035 0.000 0.313 29 V C -0.379 175.576 176.094 -0.231 0.000 1.099 29 V CA -1.368 60.767 62.300 -0.275 0.000 0.971 29 V CB 1.653 33.167 31.823 -0.516 0.000 1.028 29 V HN 0.793 nan 8.190 nan 0.000 0.430 30 I N 3.089 123.447 120.570 -0.354 0.000 2.471 30 I HA 0.273 4.422 4.170 -0.035 0.000 0.286 30 I C -0.629 175.362 176.117 -0.211 0.000 1.079 30 I CA 0.217 61.385 61.300 -0.220 0.000 1.398 30 I CB 0.534 38.260 38.000 -0.457 0.000 1.403 30 I HN 0.535 nan 8.210 nan 0.000 0.530 31 F N 4.866 124.867 119.950 0.086 0.000 2.413 31 F HA 0.184 4.689 4.527 -0.036 0.000 0.359 31 F C 0.398 176.290 175.800 0.153 0.000 1.122 31 F CA -0.298 57.796 58.000 0.157 0.000 1.160 31 F CB 0.292 39.439 39.000 0.244 0.000 1.146 31 F HN 0.367 nan 8.300 nan 0.000 0.514 32 D N 2.151 122.677 120.400 0.211 0.000 2.454 32 D HA 0.129 4.748 4.640 -0.035 0.000 0.247 32 D C 0.879 177.294 176.300 0.191 0.000 1.129 32 D CA -0.389 53.691 54.000 0.134 0.000 0.877 32 D CB 1.088 41.947 40.800 0.100 0.000 1.082 32 D HN 0.530 nan 8.370 nan 0.000 0.537 33 T N -0.214 114.441 114.554 0.168 0.000 3.160 33 T HA 0.109 4.438 4.350 -0.035 0.000 0.257 33 T C 1.619 176.552 174.700 0.388 0.000 1.147 33 T CA 0.347 62.610 62.100 0.272 0.000 1.064 33 T CB 0.195 69.139 68.868 0.128 0.000 0.949 33 T HN 0.301 nan 8.240 nan 0.000 0.526 34 G N 0.996 109.998 108.800 0.336 0.000 3.042 34 G HA2 0.393 4.331 3.960 -0.035 0.000 0.212 34 G HA3 0.393 4.331 3.960 -0.035 0.000 0.212 34 G C 0.367 175.510 174.900 0.404 0.000 1.166 34 G CA 0.172 45.520 45.100 0.413 0.000 0.767 34 G HN 0.784 nan 8.290 nan 0.000 0.546 35 S N -1.563 114.328 115.700 0.317 0.000 2.625 35 S HA 0.549 4.998 4.470 -0.035 0.000 0.271 35 S C 0.183 174.882 174.600 0.165 0.000 1.161 35 S CA 0.310 58.665 58.200 0.258 0.000 0.820 35 S CB 1.550 64.964 63.200 0.357 0.000 1.137 35 S HN 0.414 nan 8.310 nan 0.000 0.470 36 S N -0.699 115.055 115.700 0.090 0.000 2.701 36 S HA 0.436 4.885 4.470 -0.035 0.000 0.242 36 S C -0.057 174.588 174.600 0.075 0.000 1.025 36 S CA -0.209 58.018 58.200 0.045 0.000 1.016 36 S CB -0.159 62.997 63.200 -0.073 0.000 0.977 36 S HN 0.802 nan 8.310 nan 0.000 0.546 37 V N 2.080 122.071 119.914 0.129 0.000 2.667 37 V HA 0.637 4.736 4.120 -0.035 0.000 0.308 37 V C -0.530 175.659 176.094 0.158 0.000 1.048 37 V CA -1.057 61.339 62.300 0.159 0.000 0.928 37 V CB 1.665 33.591 31.823 0.172 0.000 1.004 37 V HN 0.428 nan 8.190 nan 0.000 0.444 38 L N 5.567 126.867 121.223 0.129 0.000 2.282 38 L HA 0.672 4.991 4.340 -0.035 0.000 0.288 38 L C -0.759 176.164 176.870 0.088 0.000 1.033 38 L CA -0.074 54.779 54.840 0.021 0.000 0.807 38 L CB 0.898 42.950 42.059 -0.011 0.000 1.209 38 L HN 0.855 nan 8.230 nan 0.000 0.423 39 W N 5.982 127.209 121.300 -0.123 0.000 3.107 39 W HA 0.764 5.401 4.660 -0.038 0.000 0.331 39 W C -1.828 174.530 176.519 -0.267 0.000 1.204 39 W CA -0.967 56.274 57.345 -0.173 0.000 1.184 39 W CB 0.855 30.197 29.460 -0.196 0.000 1.421 39 W HN 0.592 nan 8.180 nan 0.000 0.544 40 V N -1.743 118.152 119.914 -0.032 0.000 3.159 40 V HA 0.673 4.772 4.120 -0.035 0.000 0.308 40 V C -2.921 173.247 176.094 0.124 0.000 1.190 40 V CA -3.097 59.059 62.300 -0.240 0.000 1.037 40 V CB 1.691 32.972 31.823 -0.903 0.000 1.060 40 V HN 0.322 nan 8.190 nan 0.000 0.437 41 P HA 0.238 nan 4.420 nan 0.000 0.268 41 P C -0.280 177.112 177.300 0.154 0.000 1.204 41 P CA 0.446 63.649 63.100 0.171 0.000 0.768 41 P CB 0.755 32.577 31.700 0.205 0.000 0.842 42 S N 1.544 117.296 115.700 0.087 0.000 2.584 42 S HA 0.149 4.598 4.470 -0.035 0.000 0.273 42 S C 1.543 176.205 174.600 0.102 0.000 1.311 42 S CA -0.061 58.193 58.200 0.090 0.000 1.034 42 S CB 0.126 63.316 63.200 -0.018 0.000 0.939 42 S HN 0.478 nan 8.310 nan 0.000 0.513 43 S N 3.670 119.428 115.700 0.097 0.000 2.442 43 S HA -0.046 4.403 4.470 -0.035 0.000 0.236 43 S C 0.824 175.460 174.600 0.060 0.000 1.007 43 S CA 0.855 59.090 58.200 0.059 0.000 0.965 43 S CB -0.400 62.805 63.200 0.007 0.000 0.773 43 S HN 0.728 nan 8.310 nan 0.000 0.504 44 K N 1.429 121.881 120.400 0.088 0.000 2.862 44 K HA 0.358 4.657 4.320 -0.035 0.000 0.229 44 K C 0.392 177.046 176.600 0.089 0.000 1.107 44 K CA -0.366 55.982 56.287 0.102 0.000 1.222 44 K CB -0.830 31.776 32.500 0.177 0.000 1.067 44 K HN 0.367 nan 8.250 nan 0.000 0.464 45 c N 1.740 120.379 118.600 0.064 0.000 2.907 45 c HA -0.157 4.392 4.570 -0.035 0.000 0.268 45 c C 1.156 175.273 174.090 0.046 0.000 1.295 45 c CA -0.426 55.932 56.329 0.047 0.000 1.479 45 c CB -0.234 42.301 42.510 0.042 0.000 1.926 45 c HN 0.628 nan 8.230 nan 0.000 0.582 46 N N 1.639 120.355 118.700 0.027 0.000 2.891 46 N HA -0.047 4.672 4.740 -0.035 0.000 0.327 46 N C -0.350 175.173 175.510 0.023 0.000 1.190 46 N CA 0.639 53.703 53.050 0.023 0.000 1.160 46 N CB -0.364 38.136 38.487 0.023 0.000 1.404 46 N HN 0.571 nan 8.380 nan 0.000 0.553 47 S N 0.146 115.860 115.700 0.023 0.000 2.756 47 S HA 0.229 4.678 4.470 -0.035 0.000 0.303 47 S C 0.922 175.537 174.600 0.025 0.000 1.135 47 S CA -0.891 57.324 58.200 0.024 0.000 1.066 47 S CB 1.445 64.656 63.200 0.018 0.000 1.008 47 S HN 0.341 nan 8.310 nan 0.000 0.482 48 K N 4.635 125.047 120.400 0.019 0.000 2.211 48 K HA 0.155 4.454 4.320 -0.035 0.000 0.203 48 K C 1.870 178.472 176.600 0.003 0.000 1.050 48 K CA 1.680 57.969 56.287 0.003 0.000 0.945 48 K CB -0.347 32.148 32.500 -0.009 0.000 0.732 48 K HN 0.642 nan 8.250 nan 0.000 0.451 49 A N 0.333 123.177 122.820 0.041 0.000 1.902 49 A HA -0.198 4.101 4.320 -0.035 0.000 0.217 49 A C 2.393 180.098 177.584 0.203 0.000 1.181 49 A CA 1.657 53.766 52.037 0.119 0.000 0.623 49 A CB -1.280 17.811 19.000 0.151 0.000 0.818 49 A HN 0.581 nan 8.150 nan 0.000 0.443 50 c N 0.229 118.898 118.600 0.116 0.000 2.449 50 c HA 0.035 4.583 4.570 -0.035 0.000 0.283 50 c C 2.742 176.882 174.090 0.083 0.000 1.453 50 c CA 1.038 57.430 56.329 0.106 0.000 1.779 50 c CB -1.494 41.051 42.510 0.057 0.000 1.779 50 c HN 0.710 nan 8.230 nan 0.000 0.546 51 R N -0.246 120.280 120.500 0.043 0.000 2.254 51 R HA 0.287 4.606 4.340 -0.035 0.000 0.193 51 R C 1.757 178.035 176.300 -0.038 0.000 0.929 51 R CA 1.043 57.148 56.100 0.008 0.000 1.038 51 R CB -0.506 29.793 30.300 -0.002 0.000 1.009 51 R HN 0.303 nan 8.270 nan 0.000 0.512 52 A N 0.753 123.513 122.820 -0.100 0.000 2.275 52 A HA 0.204 4.503 4.320 -0.035 0.000 0.212 52 A C -0.447 176.885 177.584 -0.421 0.000 1.201 52 A CA -0.062 51.817 52.037 -0.265 0.000 0.843 52 A CB -0.272 18.500 19.000 -0.380 0.000 0.873 52 A HN 0.363 nan 8.150 nan 0.000 0.492 53 H N -1.460 117.597 119.070 -0.021 0.000 2.771 53 H HA 0.491 5.026 4.556 -0.033 0.000 0.367 53 H C -0.008 175.334 175.328 0.024 0.000 1.172 53 H CA -0.563 55.478 56.048 -0.011 0.000 1.186 53 H CB 1.464 31.226 29.762 -0.000 0.000 1.790 53 H HN 0.135 nan 8.280 nan 0.000 0.556 54 S N 1.720 117.516 115.700 0.159 0.000 2.549 54 S HA 0.145 4.593 4.470 -0.035 0.000 0.286 54 S C -0.187 174.583 174.600 0.283 0.000 1.314 54 S CA 0.062 58.307 58.200 0.075 0.000 1.062 54 S CB 0.035 63.147 63.200 -0.147 0.000 0.865 54 S HN 0.325 nan 8.310 nan 0.000 0.498 55 M N 2.441 122.183 119.600 0.238 0.000 2.598 55 M HA 0.407 4.866 4.480 -0.035 0.000 0.317 55 M C -0.974 175.620 176.300 0.490 0.000 1.179 55 M CA -0.729 54.786 55.300 0.357 0.000 0.936 55 M CB 1.536 34.244 32.600 0.180 0.000 1.713 55 M HN 0.686 nan 8.290 nan 0.000 0.460 56 Y N 1.252 121.764 120.300 0.353 0.000 2.326 56 Y HA 0.447 4.976 4.550 -0.036 0.000 0.337 56 Y C -0.695 175.288 175.900 0.139 0.000 1.023 56 Y CA -0.658 57.638 58.100 0.326 0.000 1.143 56 Y CB 0.903 39.485 38.460 0.203 0.000 1.183 56 Y HN 0.589 nan 8.280 nan 0.000 0.485 57 E N 3.301 123.237 120.200 -0.441 0.000 2.121 57 E HA 0.217 4.546 4.350 -0.035 0.000 0.255 57 E C 0.385 176.509 176.600 -0.792 0.000 0.906 57 E CA -0.074 56.043 56.400 -0.472 0.000 0.745 57 E CB 0.657 30.229 29.700 -0.214 0.000 1.155 57 E HN 0.680 nan 8.360 nan 0.000 0.424 58 S N 2.104 117.229 115.700 -0.960 0.000 2.400 58 S HA -0.225 4.224 4.470 -0.035 0.000 0.232 58 S C 1.700 175.948 174.600 -0.586 0.000 1.025 58 S CA 1.322 58.900 58.200 -1.038 0.000 0.993 58 S CB -0.453 61.905 63.200 -1.403 0.000 0.808 58 S HN 0.446 nan 8.310 nan 0.000 0.478 59 S N 1.018 116.499 115.700 -0.364 0.000 2.561 59 S HA 0.042 4.491 4.470 -0.035 0.000 0.225 59 S C 0.881 175.421 174.600 -0.101 0.000 0.977 59 S CA 0.547 58.648 58.200 -0.164 0.000 0.926 59 S CB -0.312 62.827 63.200 -0.102 0.000 0.769 59 S HN 0.388 nan 8.310 nan 0.000 0.533 60 D N 1.560 121.876 120.400 -0.140 0.000 2.349 60 D HA 0.172 4.791 4.640 -0.035 0.000 0.215 60 D C 0.325 176.614 176.300 -0.018 0.000 1.016 60 D CA 0.353 54.310 54.000 -0.071 0.000 0.870 60 D CB 0.393 41.143 40.800 -0.082 0.000 0.917 60 D HN 0.431 nan 8.370 nan 0.000 0.524 61 S N -0.309 115.391 115.700 0.001 0.000 2.437 61 S HA 0.253 4.702 4.470 -0.035 0.000 0.305 61 S C 1.197 175.888 174.600 0.150 0.000 1.109 61 S CA -0.578 57.686 58.200 0.105 0.000 1.099 61 S CB 1.252 64.580 63.200 0.214 0.000 1.004 61 S HN 0.037 nan 8.310 nan 0.000 0.475 62 S N 2.735 118.511 115.700 0.126 0.000 2.522 62 S HA -0.036 4.413 4.470 -0.035 0.000 0.227 62 S C 1.231 175.915 174.600 0.139 0.000 0.986 62 S CA 0.836 59.107 58.200 0.118 0.000 0.929 62 S CB -0.562 62.686 63.200 0.080 0.000 0.769 62 S HN 0.864 nan 8.310 nan 0.000 0.529 63 T N -2.377 112.280 114.554 0.171 0.000 3.085 63 T HA 0.251 4.580 4.350 -0.035 0.000 0.264 63 T C 0.159 174.988 174.700 0.214 0.000 1.019 63 T CA -0.670 61.524 62.100 0.157 0.000 0.910 63 T CB -0.712 68.235 68.868 0.131 0.000 1.059 63 T HN 0.388 nan 8.240 nan 0.000 0.542 64 Y N 3.208 123.608 120.300 0.166 0.000 2.712 64 Y HA 0.315 4.844 4.550 -0.035 0.000 0.333 64 Y C 0.201 176.189 175.900 0.147 0.000 1.225 64 Y CA -0.562 57.664 58.100 0.212 0.000 1.499 64 Y CB 0.409 39.008 38.460 0.233 0.000 1.288 64 Y HN 0.154 nan 8.280 nan 0.000 0.575 65 K N 6.577 126.662 120.400 -0.526 0.000 2.507 65 K HA 0.238 4.536 4.320 -0.035 0.000 0.252 65 K C -1.003 175.144 176.600 -0.756 0.000 0.943 65 K CA -0.711 55.244 56.287 -0.554 0.000 0.808 65 K CB 0.907 33.287 32.500 -0.200 0.000 1.142 65 K HN 0.792 nan 8.250 nan 0.000 0.426 66 E N 3.223 123.006 120.200 -0.695 0.000 2.398 66 E HA -0.034 4.295 4.350 -0.035 0.000 0.263 66 E C -0.526 176.006 176.600 -0.113 0.000 1.046 66 E CA -0.242 55.960 56.400 -0.330 0.000 0.908 66 E CB 1.109 30.771 29.700 -0.064 0.000 0.963 66 E HN 0.665 nan 8.360 nan 0.000 0.431 67 N N 1.148 119.866 118.700 0.030 0.000 3.233 67 N HA 0.023 4.742 4.740 -0.035 0.000 0.244 67 N C 1.083 176.658 175.510 0.108 0.000 1.007 67 N CA 1.139 54.224 53.050 0.060 0.000 1.103 67 N CB 0.465 39.003 38.487 0.085 0.000 1.573 67 N HN 0.750 nan 8.380 nan 0.000 0.694 68 G N 0.551 109.483 108.800 0.221 0.000 2.176 68 G HA2 -0.222 3.717 3.960 -0.035 0.000 0.253 68 G HA3 -0.222 3.717 3.960 -0.035 0.000 0.253 68 G C -0.069 174.942 174.900 0.186 0.000 0.979 68 G CA 0.814 45.996 45.100 0.138 0.000 0.641 68 G HN 0.511 nan 8.290 nan 0.000 0.530 69 T N 1.398 116.099 114.554 0.244 0.000 2.902 69 T HA 0.370 4.699 4.350 -0.035 0.000 0.301 69 T C 0.318 175.251 174.700 0.387 0.000 1.012 69 T CA 0.034 62.295 62.100 0.269 0.000 1.151 69 T CB 0.688 69.678 68.868 0.203 0.000 0.946 69 T HN 0.503 nan 8.240 nan 0.000 0.542 70 F N 2.812 122.876 119.950 0.190 0.000 2.563 70 F HA 0.447 4.953 4.527 -0.035 0.000 0.363 70 F C 0.739 176.648 175.800 0.181 0.000 1.123 70 F CA 0.192 58.287 58.000 0.159 0.000 1.307 70 F CB 0.237 39.291 39.000 0.090 0.000 1.115 70 F HN 0.554 nan 8.300 nan 0.000 0.592 71 G N 3.285 111.665 108.800 -0.700 0.000 2.682 71 G HA2 0.760 4.699 3.960 -0.035 0.000 0.300 71 G HA3 0.760 4.699 3.960 -0.035 0.000 0.300 71 G C -2.170 172.229 174.900 -0.836 0.000 1.391 71 G CA -0.358 44.422 45.100 -0.533 0.000 0.990 71 G HN 1.076 nan 8.290 nan 0.000 0.501 72 A N 0.793 123.342 122.820 -0.451 0.000 2.594 72 A HA 0.863 5.162 4.320 -0.035 0.000 0.295 72 A C -1.451 175.998 177.584 -0.225 0.000 1.071 72 A CA -0.574 51.243 52.037 -0.365 0.000 0.685 72 A CB 1.367 20.258 19.000 -0.181 0.000 1.285 72 A HN 0.829 nan 8.150 nan 0.000 0.405 73 I N 1.251 121.664 120.570 -0.261 0.000 2.548 73 I HA 0.347 4.496 4.170 -0.035 0.000 0.287 73 I C -1.478 174.499 176.117 -0.233 0.000 1.103 73 I CA -0.319 60.804 61.300 -0.294 0.000 1.049 73 I CB 2.084 39.799 38.000 -0.475 0.000 1.232 73 I HN 0.437 nan 8.210 nan 0.000 0.429 74 I N 6.981 127.452 120.570 -0.166 0.000 2.337 74 I HA 0.309 4.458 4.170 -0.035 0.000 0.285 74 I C -0.097 176.001 176.117 -0.032 0.000 1.041 74 I CA -0.151 61.129 61.300 -0.033 0.000 1.199 74 I CB -0.037 37.975 38.000 0.020 0.000 1.370 74 I HN 0.307 nan 8.210 nan 0.000 0.470 75 Y N 3.039 123.430 120.300 0.152 0.000 2.262 75 Y HA 0.357 4.887 4.550 -0.033 0.000 0.368 75 Y C 1.809 177.791 175.900 0.137 0.000 1.352 75 Y CA 0.115 58.325 58.100 0.184 0.000 1.760 75 Y CB 0.336 38.955 38.460 0.264 0.000 1.627 75 Y HN 0.571 nan 8.280 nan 0.000 0.606 76 G N -0.885 108.122 108.800 0.345 0.000 3.340 76 G HA2 0.283 4.222 3.960 -0.035 0.000 0.240 76 G HA3 0.283 4.222 3.960 -0.035 0.000 0.240 76 G C 0.089 175.072 174.900 0.137 0.000 1.327 76 G CA 0.731 45.952 45.100 0.201 0.000 1.170 76 G HN 0.688 nan 8.290 nan 0.000 0.520 77 T N -2.645 111.994 114.554 0.141 0.000 3.764 77 T HA 0.342 4.671 4.350 -0.035 0.000 0.300 77 T C 0.979 175.722 174.700 0.072 0.000 0.943 77 T CA 0.423 62.563 62.100 0.067 0.000 1.151 77 T CB 0.500 69.364 68.868 -0.008 0.000 1.116 77 T HN 0.552 nan 8.240 nan 0.000 0.483 78 G N 1.254 110.130 108.800 0.127 0.000 2.896 78 G HA2 0.627 4.566 3.960 -0.035 0.000 0.247 78 G HA3 0.627 4.566 3.960 -0.035 0.000 0.247 78 G C -1.486 173.564 174.900 0.249 0.000 1.187 78 G CA 0.208 45.396 45.100 0.146 0.000 0.837 78 G HN 0.948 nan 8.290 nan 0.000 0.559 79 S N -1.254 114.599 115.700 0.254 0.000 2.556 79 S HA 0.717 5.166 4.470 -0.035 0.000 0.271 79 S C -1.064 173.581 174.600 0.075 0.000 1.135 79 S CA -0.465 57.843 58.200 0.180 0.000 0.858 79 S CB 1.652 64.889 63.200 0.063 0.000 1.114 79 S HN 1.714 nan 8.310 nan 0.000 0.468 80 I N -0.072 120.394 120.570 -0.174 0.000 2.693 80 I HA 0.928 5.077 4.170 -0.035 0.000 0.303 80 I C -0.389 175.485 176.117 -0.405 0.000 1.025 80 I CA -0.463 60.552 61.300 -0.475 0.000 1.086 80 I CB 2.214 39.525 38.000 -1.148 0.000 1.268 80 I HN 0.891 nan 8.210 nan 0.000 0.440 81 T N 1.302 115.634 114.554 -0.371 0.000 2.909 81 T HA 0.981 5.310 4.350 -0.035 0.000 0.299 81 T C -0.242 174.241 174.700 -0.362 0.000 1.073 81 T CA -0.154 61.730 62.100 -0.361 0.000 0.999 81 T CB 1.436 70.210 68.868 -0.157 0.000 1.098 81 T HN 1.501 nan 8.240 nan 0.000 0.477 82 G N 1.030 109.557 108.800 -0.454 0.000 2.512 82 G HA2 0.571 4.510 3.960 -0.035 0.000 0.186 82 G HA3 0.571 4.510 3.960 -0.035 0.000 0.186 82 G C -1.874 172.887 174.900 -0.232 0.000 1.189 82 G CA -0.455 44.461 45.100 -0.307 0.000 0.994 82 G HN 1.248 nan 8.290 nan 0.000 0.506 83 F N -1.443 118.333 119.950 -0.289 0.000 2.613 83 F HA 0.847 5.353 4.527 -0.035 0.000 0.310 83 F C -1.041 174.575 175.800 -0.307 0.000 1.085 83 F CA -2.063 55.809 58.000 -0.213 0.000 0.945 83 F CB 0.969 39.948 39.000 -0.034 0.000 1.298 83 F HN 0.358 nan 8.300 nan 0.000 0.455 84 F N 1.424 121.375 119.950 0.003 0.000 2.471 84 F HA 0.531 5.038 4.527 -0.034 0.000 0.353 84 F C 0.664 176.414 175.800 -0.083 0.000 1.113 84 F CA 0.683 58.598 58.000 -0.141 0.000 1.262 84 F CB 1.113 40.061 39.000 -0.086 0.000 1.146 84 F HN 0.587 nan 8.300 nan 0.000 0.578 85 S N 1.383 116.948 115.700 -0.225 0.000 2.627 85 S HA 0.438 4.887 4.470 -0.035 0.000 0.283 85 S C -1.300 173.120 174.600 -0.300 0.000 1.127 85 S CA -0.909 57.176 58.200 -0.192 0.000 0.863 85 S CB 2.185 65.311 63.200 -0.123 0.000 1.121 85 S HN 0.597 nan 8.310 nan 0.000 0.479 86 Q N 1.133 120.913 119.800 -0.032 0.000 2.340 86 Q HA 0.577 4.896 4.340 -0.035 0.000 0.268 86 Q C -1.920 174.254 176.000 0.289 0.000 1.031 86 Q CA -0.426 55.438 55.803 0.102 0.000 0.804 86 Q CB 1.548 30.298 28.738 0.020 0.000 1.286 86 Q HN 0.684 nan 8.270 nan 0.000 0.448 87 D N 0.306 120.938 120.400 0.386 0.000 2.768 87 D HA 0.318 4.937 4.640 -0.035 0.000 0.327 87 D C -1.274 175.127 176.300 0.167 0.000 1.302 87 D CA -0.321 53.867 54.000 0.313 0.000 0.897 87 D CB 2.220 43.275 40.800 0.426 0.000 1.420 87 D HN 0.440 nan 8.370 nan 0.000 0.494 88 S N -0.009 115.763 115.700 0.121 0.000 2.513 88 S HA 0.506 4.954 4.470 -0.035 0.000 0.276 88 S C -0.249 174.355 174.600 0.007 0.000 1.254 88 S CA -0.543 57.693 58.200 0.059 0.000 1.053 88 S CB 1.139 64.376 63.200 0.061 0.000 0.958 88 S HN 0.228 nan 8.310 nan 0.000 0.491 89 V N 3.816 123.715 119.914 -0.026 0.000 2.384 89 V HA 0.358 4.457 4.120 -0.035 0.000 0.287 89 V C 0.115 176.186 176.094 -0.038 0.000 1.020 89 V CA -0.601 61.657 62.300 -0.071 0.000 0.850 89 V CB 1.784 33.535 31.823 -0.120 0.000 0.987 89 V HN 0.884 nan 8.190 nan 0.000 0.436 90 T N 6.956 121.501 114.554 -0.014 0.000 2.767 90 T HA 0.673 5.002 4.350 -0.035 0.000 0.288 90 T C -0.270 174.440 174.700 0.017 0.000 0.963 90 T CA -0.011 62.092 62.100 0.005 0.000 1.019 90 T CB 0.497 69.381 68.868 0.026 0.000 0.923 90 T HN 0.412 nan 8.240 nan 0.000 0.468 91 I N 2.859 123.430 120.570 0.001 0.000 2.468 91 I HA 0.479 4.628 4.170 -0.035 0.000 0.285 91 I C 1.077 177.211 176.117 0.029 0.000 1.039 91 I CA -0.555 60.762 61.300 0.029 0.000 1.074 91 I CB 1.388 39.362 38.000 -0.043 0.000 1.228 91 I HN 0.872 nan 8.210 nan 0.000 0.436 92 G N 5.734 114.574 108.800 0.067 0.000 2.629 92 G HA2 -0.343 3.596 3.960 -0.035 0.000 0.313 92 G HA3 -0.343 3.596 3.960 -0.035 0.000 0.313 92 G C 0.547 175.471 174.900 0.040 0.000 1.217 92 G CA 0.746 45.881 45.100 0.058 0.000 0.994 92 G HN 0.837 nan 8.290 nan 0.000 0.549 93 D N 0.712 121.132 120.400 0.034 0.000 2.395 93 D HA 0.200 4.819 4.640 -0.035 0.000 0.213 93 D C 1.061 177.369 176.300 0.014 0.000 1.110 93 D CA -0.134 53.881 54.000 0.025 0.000 0.835 93 D CB -0.045 40.772 40.800 0.027 0.000 0.965 93 D HN 0.527 nan 8.370 nan 0.000 0.505 94 L N 0.967 122.191 121.223 0.002 0.000 2.350 94 L HA 0.365 4.684 4.340 -0.035 0.000 0.275 94 L C -0.136 176.721 176.870 -0.022 0.000 1.099 94 L CA -0.852 53.977 54.840 -0.019 0.000 0.808 94 L CB 2.102 44.131 42.059 -0.050 0.000 1.149 94 L HN -0.225 nan 8.230 nan 0.000 0.442 95 V N 3.757 123.660 119.914 -0.019 0.000 2.326 95 V HA 0.221 4.320 4.120 -0.035 0.000 0.281 95 V C 0.024 176.105 176.094 -0.022 0.000 1.015 95 V CA -0.597 61.696 62.300 -0.013 0.000 0.823 95 V CB 1.754 33.580 31.823 0.004 0.000 1.009 95 V HN 0.427 nan 8.190 nan 0.000 0.436 96 V N 6.083 125.978 119.914 -0.032 0.000 2.408 96 V HA 0.311 4.409 4.120 -0.035 0.000 0.267 96 V C 0.511 176.601 176.094 -0.007 0.000 1.047 96 V CA -0.680 61.601 62.300 -0.033 0.000 0.937 96 V CB 0.664 32.456 31.823 -0.052 0.000 0.999 96 V HN 0.760 nan 8.190 nan 0.000 0.472 97 K N 3.321 123.721 120.400 0.000 0.000 2.118 97 K HA 0.428 4.727 4.320 -0.035 0.000 0.264 97 K C 0.383 176.999 176.600 0.026 0.000 1.000 97 K CA -0.528 55.769 56.287 0.018 0.000 0.929 97 K CB 0.721 33.229 32.500 0.013 0.000 1.021 97 K HN 0.710 nan 8.250 nan 0.000 0.463 98 E N 0.374 120.600 120.200 0.043 0.000 2.476 98 E HA -0.253 4.076 4.350 -0.035 0.000 0.251 98 E C -0.613 176.021 176.600 0.057 0.000 1.130 98 E CA 0.359 56.785 56.400 0.043 0.000 0.736 98 E CB -1.013 28.698 29.700 0.019 0.000 1.298 98 E HN 0.403 nan 8.360 nan 0.000 0.400 99 Q N 1.663 121.517 119.800 0.090 0.000 2.279 99 Q HA 0.152 4.471 4.340 -0.035 0.000 0.256 99 Q C -0.716 175.416 176.000 0.220 0.000 0.937 99 Q CA -0.214 55.659 55.803 0.116 0.000 0.933 99 Q CB 0.884 29.672 28.738 0.082 0.000 1.189 99 Q HN -0.007 nan 8.270 nan 0.000 0.417 100 D N 3.989 124.493 120.400 0.174 0.000 2.302 100 D HA 0.395 5.014 4.640 -0.035 0.000 0.248 100 D C -0.600 175.931 176.300 0.385 0.000 1.094 100 D CA 0.251 54.379 54.000 0.213 0.000 0.897 100 D CB 0.414 41.260 40.800 0.076 0.000 1.200 100 D HN 0.466 nan 8.370 nan 0.000 0.429 101 F N -1.017 119.042 119.950 0.182 0.000 2.686 101 F HA 0.541 5.046 4.527 -0.036 0.000 0.311 101 F C -1.149 174.518 175.800 -0.222 0.000 1.128 101 F CA -1.352 56.653 58.000 0.009 0.000 0.946 101 F CB 0.578 39.483 39.000 -0.158 0.000 1.336 101 F HN 0.078 nan 8.300 nan 0.000 0.457 102 I N 1.979 122.336 120.570 -0.355 0.000 2.395 102 I HA 0.253 4.402 4.170 -0.035 0.000 0.289 102 I C -0.327 175.598 176.117 -0.320 0.000 1.023 102 I CA -0.505 60.401 61.300 -0.657 0.000 1.350 102 I CB 1.453 39.042 38.000 -0.685 0.000 1.409 102 I HN 0.738 nan 8.210 nan 0.000 0.507 103 E N 6.334 126.195 120.200 -0.564 0.000 2.115 103 E HA 0.605 4.934 4.350 -0.035 0.000 0.282 103 E C -0.808 175.532 176.600 -0.433 0.000 0.987 103 E CA -0.946 55.242 56.400 -0.353 0.000 0.797 103 E CB 1.520 31.042 29.700 -0.297 0.000 1.086 103 E HN 0.614 nan 8.360 nan 0.000 0.397 104 A N 3.356 126.044 122.820 -0.220 0.000 2.354 104 A HA 0.212 4.511 4.320 -0.035 0.000 0.281 104 A C 1.037 178.523 177.584 -0.164 0.000 1.174 104 A CA -0.272 51.604 52.037 -0.268 0.000 0.828 104 A CB 0.283 19.072 19.000 -0.353 0.000 1.099 104 A HN 0.812 nan 8.150 nan 0.000 0.516 105 T N -1.086 113.385 114.554 -0.138 0.000 3.065 105 T HA 0.193 4.522 4.350 -0.035 0.000 0.252 105 T C -0.221 174.461 174.700 -0.030 0.000 1.099 105 T CA 0.553 62.638 62.100 -0.025 0.000 1.063 105 T CB -0.178 68.738 68.868 0.079 0.000 0.948 105 T HN 0.558 nan 8.240 nan 0.000 0.506 106 D N 0.747 121.094 120.400 -0.088 0.000 2.934 106 D HA 0.568 5.187 4.640 -0.035 0.000 0.230 106 D C -0.914 175.295 176.300 -0.152 0.000 1.204 106 D CA -0.564 53.392 54.000 -0.072 0.000 0.873 106 D CB 1.657 42.440 40.800 -0.028 0.000 1.645 106 D HN 0.383 nan 8.370 nan 0.000 0.502 107 E N 0.094 120.232 120.200 -0.103 0.000 2.293 107 E HA 0.642 4.971 4.350 -0.035 0.000 0.270 107 E C -0.913 175.732 176.600 0.075 0.000 0.879 107 E CA -1.346 54.985 56.400 -0.114 0.000 0.756 107 E CB 2.440 32.030 29.700 -0.183 0.000 1.208 107 E HN 0.459 nan 8.360 nan 0.000 0.428 108 A N 2.982 125.932 122.820 0.217 0.000 2.489 108 A HA -0.003 4.296 4.320 -0.035 0.000 0.289 108 A C 0.491 178.197 177.584 0.204 0.000 1.216 108 A CA -0.072 52.090 52.037 0.208 0.000 0.883 108 A CB -0.266 18.860 19.000 0.210 0.000 1.110 108 A HN 0.607 nan 8.150 nan 0.000 0.523 109 D N 2.346 122.815 120.400 0.116 0.000 2.116 109 D HA -0.232 4.387 4.640 -0.035 0.000 0.193 109 D C 1.976 178.307 176.300 0.052 0.000 0.998 109 D CA 1.893 55.940 54.000 0.079 0.000 0.836 109 D CB -0.132 40.696 40.800 0.047 0.000 0.951 109 D HN 0.850 nan 8.370 nan 0.000 0.449 110 N N 1.039 119.762 118.700 0.038 0.000 2.192 110 N HA -0.152 4.567 4.740 -0.035 0.000 0.188 110 N C 1.667 177.151 175.510 -0.044 0.000 1.013 110 N CA 1.481 54.539 53.050 0.014 0.000 0.863 110 N CB -0.363 38.131 38.487 0.011 0.000 0.990 110 N HN 0.194 nan 8.380 nan 0.000 0.430 111 V N -1.334 118.506 119.914 -0.123 0.000 2.922 111 V HA 0.136 4.235 4.120 -0.035 0.000 0.242 111 V C 1.326 177.122 176.094 -0.496 0.000 1.094 111 V CA 0.619 62.696 62.300 -0.371 0.000 1.106 111 V CB -0.525 30.914 31.823 -0.639 0.000 0.799 111 V HN 0.039 nan 8.190 nan 0.000 0.474 112 F N -0.532 119.417 119.950 -0.002 0.000 2.720 112 F HA 0.290 4.795 4.527 -0.036 0.000 0.301 112 F C 1.720 177.464 175.800 -0.094 0.000 1.103 112 F CA -0.013 57.943 58.000 -0.073 0.000 1.291 112 F CB -0.049 38.942 39.000 -0.015 0.000 1.086 112 F HN 0.063 nan 8.300 nan 0.000 0.592 113 L N 0.250 121.516 121.223 0.072 0.000 2.017 113 L HA -0.110 4.209 4.340 -0.035 0.000 0.208 113 L C 0.623 177.378 176.870 -0.191 0.000 1.073 113 L CA 2.257 57.063 54.840 -0.057 0.000 0.745 113 L CB -0.915 41.037 42.059 -0.179 0.000 0.894 113 L HN 0.138 nan 8.230 nan 0.000 0.432 114 H N 0.747 119.841 119.070 0.040 0.000 2.423 114 H HA 0.449 5.000 4.556 -0.007 0.000 0.227 114 H C -0.650 174.657 175.328 -0.035 0.000 1.596 114 H CA -0.627 55.423 56.048 0.004 0.000 1.207 114 H CB -0.030 29.725 29.762 -0.012 0.000 1.595 114 H HN 0.097 nan 8.280 nan 0.000 0.534 115 R N 0.512 121.000 120.500 -0.020 0.000 2.854 115 R HA 0.304 4.622 4.340 -0.035 0.000 0.271 115 R C 0.632 176.814 176.300 -0.197 0.000 0.996 115 R CA -0.894 55.078 56.100 -0.212 0.000 0.961 115 R CB 1.102 31.018 30.300 -0.640 0.000 1.182 115 R HN 0.365 nan 8.270 nan 0.000 0.479 116 L N 1.130 122.223 121.223 -0.215 0.000 2.492 116 L HA 0.173 4.492 4.340 -0.035 0.000 0.223 116 L C 0.446 177.041 176.870 -0.458 0.000 1.132 116 L CA 0.490 55.195 54.840 -0.224 0.000 0.850 116 L CB -0.277 41.715 42.059 -0.112 0.000 0.966 116 L HN 0.390 nan 8.230 nan 0.000 0.454 117 F N -2.523 117.158 119.950 -0.448 0.000 2.403 117 F HA 0.402 4.912 4.527 -0.030 0.000 0.326 117 F C 0.977 176.565 175.800 -0.354 0.000 1.081 117 F CA -1.082 56.621 58.000 -0.496 0.000 1.041 117 F CB 0.400 39.138 39.000 -0.438 0.000 1.234 117 F HN -0.214 nan 8.300 nan 0.000 0.503 118 D N 0.542 120.884 120.400 -0.097 0.000 2.201 118 D HA 0.249 4.868 4.640 -0.035 0.000 0.209 118 D C 0.872 176.981 176.300 -0.320 0.000 0.961 118 D CA 1.181 55.085 54.000 -0.160 0.000 0.861 118 D CB 0.428 41.290 40.800 0.103 0.000 0.997 118 D HN 0.780 nan 8.370 nan 0.000 0.486 119 G N -0.396 108.138 108.800 -0.442 0.000 2.731 119 G HA2 0.621 4.560 3.960 -0.035 0.000 0.309 119 G HA3 0.621 4.560 3.960 -0.035 0.000 0.309 119 G C -1.611 172.665 174.900 -1.040 0.000 1.273 119 G CA -0.619 43.699 45.100 -1.304 0.000 0.798 119 G HN 0.004 nan 8.290 nan 0.000 0.509 120 I N 0.276 120.024 120.570 -1.371 0.000 2.582 120 I HA 0.432 4.581 4.170 -0.035 0.000 0.292 120 I C -1.127 174.669 176.117 -0.535 0.000 1.066 120 I CA -0.627 60.221 61.300 -0.753 0.000 1.053 120 I CB 2.571 40.306 38.000 -0.442 0.000 1.241 120 I HN 0.319 nan 8.210 nan 0.000 0.421 121 L N 5.501 126.478 121.223 -0.409 0.000 2.295 121 L HA 0.641 4.960 4.340 -0.035 0.000 0.281 121 L C 0.338 177.180 176.870 -0.047 0.000 1.018 121 L CA -0.269 54.410 54.840 -0.268 0.000 0.841 121 L CB 0.963 42.768 42.059 -0.425 0.000 1.218 121 L HN 0.734 nan 8.230 nan 0.000 0.424 122 G N 4.477 113.305 108.800 0.045 0.000 2.403 122 G HA2 0.393 4.332 3.960 -0.035 0.000 0.259 122 G HA3 0.393 4.332 3.960 -0.035 0.000 0.259 122 G C 0.154 175.154 174.900 0.167 0.000 1.244 122 G CA -0.399 44.781 45.100 0.133 0.000 0.849 122 G HN 0.744 nan 8.290 nan 0.000 0.532 123 L N 1.824 123.175 121.223 0.214 0.000 3.016 123 L HA 0.173 4.491 4.340 -0.035 0.000 0.267 123 L C 1.570 178.683 176.870 0.405 0.000 1.182 123 L CA -0.143 54.844 54.840 0.246 0.000 0.997 123 L CB 0.209 42.343 42.059 0.125 0.000 1.354 123 L HN 0.643 nan 8.230 nan 0.000 0.569 124 S N -0.672 115.193 115.700 0.274 0.000 2.652 124 S HA 0.403 4.852 4.470 -0.035 0.000 0.267 124 S C 0.004 174.524 174.600 -0.133 0.000 1.201 124 S CA -0.515 57.727 58.200 0.070 0.000 0.996 124 S CB 0.421 63.660 63.200 0.066 0.000 1.054 124 S HN -0.033 nan 8.310 nan 0.000 0.561 125 F N 1.171 121.079 119.950 -0.069 0.000 2.410 125 F HA 0.358 4.864 4.527 -0.034 0.000 0.334 125 F C 1.287 176.991 175.800 -0.159 0.000 1.134 125 F CA -0.461 57.523 58.000 -0.027 0.000 1.227 125 F CB 0.387 39.293 39.000 -0.158 0.000 1.194 125 F HN 0.739 nan 8.300 nan 0.000 0.571 133 S N 0.867 116.491 115.700 -0.128 0.000 2.556 133 S HA 0.723 5.172 4.470 -0.035 0.000 0.271 133 S C -0.583 173.926 174.600 -0.152 0.000 1.135 133 S CA -0.593 57.497 58.200 -0.183 0.000 0.858 133 S CB 2.548 65.637 63.200 -0.185 0.000 1.114 133 S HN 0.086 nan 8.310 nan 0.000 0.468 134 V N 3.274 123.100 119.914 -0.147 0.000 2.446 134 V HA 0.292 4.390 4.120 -0.035 0.000 0.276 134 V C -2.077 173.939 176.094 -0.130 0.000 1.030 134 V CA -0.996 61.195 62.300 -0.180 0.000 1.033 134 V CB -0.012 31.758 31.823 -0.089 0.000 0.993 134 V HN 0.741 nan 8.190 nan 0.000 0.477 135 P HA 0.129 nan 4.420 nan 0.000 0.272 135 P C 1.170 178.535 177.300 0.108 0.000 1.240 135 P CA -0.213 62.876 63.100 -0.018 0.000 0.791 135 P CB 0.712 32.420 31.700 0.013 0.000 0.978 136 V N 1.247 121.239 119.914 0.131 0.000 2.282 136 V HA -0.248 3.851 4.120 -0.035 0.000 0.249 136 V C 1.937 178.132 176.094 0.168 0.000 1.057 136 V CA 1.884 64.246 62.300 0.105 0.000 1.032 136 V CB -1.272 30.588 31.823 0.062 0.000 0.645 136 V HN 0.766 nan 8.190 nan 0.000 0.447 137 W N -0.140 121.232 121.300 0.120 0.000 2.358 137 W HA -0.240 4.399 4.660 -0.035 0.000 0.303 137 W C 2.401 179.078 176.519 0.263 0.000 1.208 137 W CA 1.684 59.135 57.345 0.176 0.000 1.274 137 W CB -0.437 29.177 29.460 0.257 0.000 1.138 137 W HN 0.335 nan 8.180 nan 0.000 0.515 138 Y N 1.391 121.668 120.300 -0.038 0.000 2.224 138 Y HA -0.216 4.312 4.550 -0.035 0.000 0.289 138 Y C 2.545 178.340 175.900 -0.176 0.000 1.146 138 Y CA 1.695 59.706 58.100 -0.147 0.000 1.182 138 Y CB -1.428 37.047 38.460 0.026 0.000 0.983 138 Y HN 0.001 nan 8.280 nan 0.000 0.524 139 N N -0.347 118.393 118.700 0.066 0.000 2.188 139 N HA -0.156 4.563 4.740 -0.035 0.000 0.184 139 N C 1.912 177.366 175.510 -0.093 0.000 1.018 139 N CA 1.162 54.206 53.050 -0.009 0.000 0.858 139 N CB -0.414 38.077 38.487 0.007 0.000 0.989 139 N HN 0.371 nan 8.380 nan 0.000 0.426 140 M N 0.534 120.043 119.600 -0.153 0.000 2.073 140 M HA -0.177 4.282 4.480 -0.035 0.000 0.258 140 M C 2.010 178.139 176.300 -0.285 0.000 1.070 140 M CA 1.509 56.676 55.300 -0.222 0.000 1.103 140 M CB -0.348 32.083 32.600 -0.283 0.000 1.321 140 M HN 0.088 nan 8.290 nan 0.000 0.405 141 L N -0.608 120.336 121.223 -0.464 0.000 2.017 141 L HA -0.262 4.057 4.340 -0.035 0.000 0.208 141 L C 2.355 179.102 176.870 -0.205 0.000 1.073 141 L CA 1.386 55.981 54.840 -0.407 0.000 0.745 141 L CB -1.063 40.676 42.059 -0.533 0.000 0.894 141 L HN 0.492 nan 8.230 nan 0.000 0.432 142 N N 0.271 118.878 118.700 -0.156 0.000 2.137 142 N HA -0.247 4.472 4.740 -0.035 0.000 0.190 142 N C 1.591 177.060 175.510 -0.067 0.000 1.017 142 N CA 1.414 54.416 53.050 -0.080 0.000 0.859 142 N CB 0.077 38.542 38.487 -0.038 0.000 1.002 142 N HN 0.514 nan 8.380 nan 0.000 0.428 143 Q N -0.732 119.023 119.800 -0.076 0.000 2.403 143 Q HA 0.140 4.459 4.340 -0.035 0.000 0.203 143 Q C 0.681 176.649 176.000 -0.053 0.000 0.932 143 Q CA 0.286 56.056 55.803 -0.054 0.000 0.945 143 Q CB 0.510 29.220 28.738 -0.048 0.000 1.045 143 Q HN 0.486 nan 8.270 nan 0.000 0.511 144 G N 1.194 109.953 108.800 -0.069 0.000 2.198 144 G HA2 -0.279 3.660 3.960 -0.035 0.000 0.260 144 G HA3 -0.279 3.660 3.960 -0.035 0.000 0.260 144 G C 0.505 175.378 174.900 -0.045 0.000 1.025 144 G CA 0.226 45.294 45.100 -0.054 0.000 0.769 144 G HN 0.395 nan 8.290 nan 0.000 0.507 145 L N -0.738 120.447 121.223 -0.062 0.000 2.492 145 L HA 0.246 4.565 4.340 -0.035 0.000 0.223 145 L C 1.416 178.280 176.870 -0.009 0.000 1.132 145 L CA 0.911 55.728 54.840 -0.038 0.000 0.850 145 L CB 0.008 42.034 42.059 -0.055 0.000 0.966 145 L HN 0.432 nan 8.230 nan 0.000 0.454 146 V N -4.114 115.791 119.914 -0.015 0.000 2.769 146 V HA 0.333 4.432 4.120 -0.035 0.000 0.312 146 V C 0.583 176.707 176.094 0.050 0.000 1.061 146 V CA -1.046 61.287 62.300 0.056 0.000 0.931 146 V CB 1.874 33.781 31.823 0.141 0.000 1.010 146 V HN 0.168 nan 8.190 nan 0.000 0.433 147 K N 2.040 122.487 120.400 0.078 0.000 2.005 147 K HA 0.205 4.504 4.320 -0.035 0.000 0.206 147 K C 0.317 176.965 176.600 0.080 0.000 1.044 147 K CA 0.693 57.018 56.287 0.063 0.000 0.942 147 K CB -0.004 32.532 32.500 0.059 0.000 0.727 147 K HN 0.787 nan 8.250 nan 0.000 0.439 148 E N 1.238 121.510 120.200 0.121 0.000 2.277 148 E HA 0.190 4.519 4.350 -0.035 0.000 0.274 148 E C -0.559 176.192 176.600 0.251 0.000 1.022 148 E CA -0.545 55.937 56.400 0.137 0.000 0.853 148 E CB 1.396 31.162 29.700 0.110 0.000 1.086 148 E HN 0.131 nan 8.360 nan 0.000 0.397 149 R N 2.783 123.432 120.500 0.248 0.000 4.779 149 R HA 0.164 4.483 4.340 -0.035 0.000 0.217 149 R C -0.147 176.467 176.300 0.524 0.000 1.934 149 R CA 0.155 56.517 56.100 0.437 0.000 1.623 149 R CB -0.221 30.235 30.300 0.262 0.000 1.364 149 R HN 0.212 nan 8.270 nan 0.000 0.799 150 R N 0.768 121.529 120.500 0.435 0.000 2.707 150 R HA 0.426 4.745 4.340 -0.035 0.000 0.272 150 R C -1.067 175.187 176.300 -0.076 0.000 1.011 150 R CA -0.896 55.216 56.100 0.021 0.000 0.893 150 R CB 1.742 31.998 30.300 -0.074 0.000 1.233 150 R HN 0.049 nan 8.270 nan 0.000 0.464 151 F N -1.032 118.637 119.950 -0.468 0.000 2.613 151 F HA 0.812 5.318 4.527 -0.035 0.000 0.314 151 F C -0.669 174.834 175.800 -0.494 0.000 1.075 151 F CA -1.016 56.654 58.000 -0.550 0.000 0.945 151 F CB 2.041 40.531 39.000 -0.850 0.000 1.310 151 F HN 0.526 nan 8.300 nan 0.000 0.467 152 S N 0.482 115.993 115.700 -0.315 0.000 2.556 152 S HA 0.809 5.258 4.470 -0.035 0.000 0.271 152 S C -1.786 172.647 174.600 -0.277 0.000 1.135 152 S CA -0.715 57.332 58.200 -0.256 0.000 0.858 152 S CB 1.752 64.831 63.200 -0.202 0.000 1.114 152 S HN 0.580 nan 8.310 nan 0.000 0.468 153 F N 1.215 121.067 119.950 -0.163 0.000 2.507 153 F HA 0.607 5.112 4.527 -0.036 0.000 0.325 153 F C -0.807 174.976 175.800 -0.029 0.000 1.116 153 F CA -0.497 57.420 58.000 -0.138 0.000 0.930 153 F CB 1.614 40.495 39.000 -0.198 0.000 1.146 153 F HN 0.806 nan 8.300 nan 0.000 0.447 154 W N 6.948 128.217 121.300 -0.051 0.000 2.329 154 W HA 0.705 5.345 4.660 -0.033 0.000 0.312 154 W C -1.966 174.445 176.519 -0.179 0.000 1.054 154 W CA -1.261 56.006 57.345 -0.131 0.000 1.245 154 W CB 0.829 30.106 29.460 -0.304 0.000 1.255 154 W HN 0.320 nan 8.180 nan 0.000 0.436 155 L N 7.032 127.824 121.223 -0.718 0.000 2.298 155 L HA 0.298 4.617 4.340 -0.035 0.000 0.284 155 L C 0.152 176.400 176.870 -1.037 0.000 1.013 155 L CA -0.883 53.390 54.840 -0.946 0.000 0.824 155 L CB 1.036 42.540 42.059 -0.924 0.000 1.221 155 L HN 0.448 nan 8.230 nan 0.000 0.418 156 N N 2.693 120.746 118.700 -1.077 0.000 2.495 156 N HA 0.319 5.037 4.740 -0.035 0.000 0.280 156 N C -0.190 175.206 175.510 -0.190 0.000 1.168 156 N CA -0.440 52.195 53.050 -0.692 0.000 0.978 156 N CB 1.132 39.158 38.487 -0.768 0.000 1.191 156 N HN 0.416 nan 8.380 nan 0.000 0.497 157 R N 0.778 121.225 120.500 -0.089 0.000 2.784 157 R HA -0.004 4.315 4.340 -0.035 0.000 0.266 157 R C -0.006 176.270 176.300 -0.039 0.000 1.044 157 R CA -0.233 55.852 56.100 -0.025 0.000 1.151 157 R CB 0.025 30.327 30.300 0.002 0.000 1.037 157 R HN 0.533 nan 8.270 nan 0.000 0.478 158 N N 1.289 119.962 118.700 -0.045 0.000 2.415 158 N HA 0.104 4.822 4.740 -0.035 0.000 0.250 158 N C -0.644 174.845 175.510 -0.035 0.000 1.127 158 N CA -0.005 53.004 53.050 -0.069 0.000 0.945 158 N CB 0.545 38.980 38.487 -0.087 0.000 1.196 158 N HN 0.359 nan 8.380 nan 0.000 0.499 159 V N 2.635 122.535 119.914 -0.024 0.000 5.704 159 V HA 0.431 4.530 4.120 -0.035 0.000 0.094 159 V C -0.295 175.799 176.094 0.000 0.000 0.856 159 V CA -0.446 61.853 62.300 -0.001 0.000 1.342 159 V CB -0.791 31.044 31.823 0.021 0.000 2.430 159 V HN 0.753 nan 8.190 nan 0.000 0.384 160 E N 0.264 120.503 120.200 0.065 0.000 8.964 160 E HA -0.175 4.154 4.350 -0.035 0.000 0.468 160 E C -0.817 175.844 176.600 0.101 0.000 1.286 160 E CA 0.491 56.955 56.400 0.107 0.000 2.235 160 E CB -0.347 29.435 29.700 0.137 0.000 1.018 160 E HN 0.733 nan 8.360 nan 0.000 0.273 161 E N -0.091 120.212 120.200 0.170 0.000 2.422 161 E HA 0.183 4.512 4.350 -0.035 0.000 0.260 161 E C 1.305 177.919 176.600 0.023 0.000 1.108 161 E CA 0.451 56.938 56.400 0.144 0.000 0.943 161 E CB 0.319 30.191 29.700 0.287 0.000 0.961 161 E HN 0.591 nan 8.360 nan 0.000 0.443 162 G N 1.183 109.957 108.800 -0.043 0.000 2.511 162 G HA2 0.310 4.248 3.960 -0.035 0.000 0.217 162 G HA3 0.310 4.248 3.960 -0.035 0.000 0.217 162 G C 0.531 175.290 174.900 -0.235 0.000 1.133 162 G CA 0.522 45.548 45.100 -0.124 0.000 0.792 162 G HN 0.716 nan 8.290 nan 0.000 0.539 163 G N -1.310 107.333 108.800 -0.262 0.000 2.336 163 G HA2 0.420 4.359 3.960 -0.035 0.000 0.300 163 G HA3 0.420 4.359 3.960 -0.035 0.000 0.300 163 G C -1.965 172.938 174.900 0.005 0.000 1.375 163 G CA -0.353 44.498 45.100 -0.415 0.000 0.885 163 G HN 0.312 nan 8.290 nan 0.000 0.599 164 E N -0.721 119.527 120.200 0.080 0.000 2.311 164 E HA 0.493 4.822 4.350 -0.035 0.000 0.281 164 E C -1.835 174.698 176.600 -0.111 0.000 0.905 164 E CA -0.827 55.615 56.400 0.071 0.000 0.778 164 E CB 2.161 31.993 29.700 0.220 0.000 1.240 164 E HN 0.762 nan 8.360 nan 0.000 0.410 165 L N 4.871 125.894 121.223 -0.334 0.000 2.307 165 L HA 0.559 4.878 4.340 -0.035 0.000 0.284 165 L C -1.701 174.844 176.870 -0.542 0.000 1.023 165 L CA -0.495 53.913 54.840 -0.720 0.000 0.810 165 L CB 1.651 43.005 42.059 -1.176 0.000 1.231 165 L HN 0.352 nan 8.230 nan 0.000 0.423 166 V N 5.870 125.479 119.914 -0.508 0.000 2.409 166 V HA 0.422 4.521 4.120 -0.035 0.000 0.291 166 V C -0.493 175.397 176.094 -0.340 0.000 1.020 166 V CA -0.321 61.811 62.300 -0.280 0.000 0.848 166 V CB 1.125 32.883 31.823 -0.108 0.000 0.990 166 V HN 0.551 nan 8.190 nan 0.000 0.430 167 F N 2.781 122.704 119.950 -0.045 0.000 2.411 167 F HA 0.633 5.139 4.527 -0.036 0.000 0.350 167 F C 1.240 177.141 175.800 0.168 0.000 1.114 167 F CA 0.460 58.519 58.000 0.098 0.000 1.135 167 F CB 1.509 40.590 39.000 0.135 0.000 1.120 167 F HN 0.763 nan 8.300 nan 0.000 0.495 168 G N 1.701 110.757 108.800 0.427 0.000 2.142 168 G HA2 0.216 4.155 3.960 -0.035 0.000 0.225 168 G HA3 0.216 4.155 3.960 -0.035 0.000 0.225 168 G C 0.133 175.138 174.900 0.174 0.000 1.015 168 G CA -0.147 45.152 45.100 0.331 0.000 0.716 168 G HN 1.489 nan 8.290 nan 0.000 0.508 169 G N -1.592 107.272 108.800 0.105 0.000 2.333 169 G HA2 0.558 4.497 3.960 -0.035 0.000 0.288 169 G HA3 0.558 4.497 3.960 -0.035 0.000 0.288 169 G C -1.235 173.668 174.900 0.005 0.000 1.286 169 G CA -0.420 44.710 45.100 0.051 0.000 0.865 169 G HN 0.894 nan 8.290 nan 0.000 0.506 170 L N 0.088 121.333 121.223 0.037 0.000 2.333 170 L HA 0.599 4.918 4.340 -0.035 0.000 0.263 170 L C -1.314 175.638 176.870 0.137 0.000 1.014 170 L CA -0.916 53.973 54.840 0.082 0.000 0.820 170 L CB 2.320 44.466 42.059 0.145 0.000 1.352 170 L HN 0.551 nan 8.230 nan 0.000 0.421 171 D N 2.576 123.097 120.400 0.202 0.000 2.460 171 D HA 0.259 4.878 4.640 -0.035 0.000 0.232 171 D C -1.796 174.583 176.300 0.131 0.000 1.079 171 D CA -1.925 52.153 54.000 0.129 0.000 0.864 171 D CB 1.953 42.823 40.800 0.116 0.000 1.048 171 D HN 0.157 nan 8.370 nan 0.000 0.523 172 P HA -0.076 nan 4.420 nan 0.000 0.225 172 P C 0.700 177.666 177.300 -0.556 0.000 1.148 172 P CA 0.454 63.276 63.100 -0.462 0.000 0.779 172 P CB 0.514 32.021 31.700 -0.323 0.000 0.780 173 N N -0.633 117.810 118.700 -0.428 0.000 2.520 173 N HA -0.112 4.607 4.740 -0.035 0.000 0.185 173 N C 1.009 176.099 175.510 -0.700 0.000 1.068 173 N CA 0.923 53.637 53.050 -0.560 0.000 0.911 173 N CB -0.611 37.495 38.487 -0.634 0.000 0.961 173 N HN 0.367 nan 8.380 nan 0.000 0.446 174 H N -0.784 118.105 119.070 -0.303 0.000 2.505 174 H HA 0.196 4.731 4.556 -0.035 0.000 0.286 174 H C -0.369 174.969 175.328 0.017 0.000 1.072 174 H CA -0.273 55.565 56.048 -0.351 0.000 1.141 174 H CB -0.191 29.256 29.762 -0.526 0.000 1.550 174 H HN 0.127 nan 8.280 nan 0.000 0.547 175 F N -1.320 118.596 119.950 -0.056 0.000 2.686 175 F HA 0.677 5.183 4.527 -0.036 0.000 0.311 175 F C -1.040 174.707 175.800 -0.088 0.000 1.128 175 F CA -1.463 56.501 58.000 -0.060 0.000 0.946 175 F CB 1.385 40.328 39.000 -0.095 0.000 1.336 175 F HN -0.349 nan 8.300 nan 0.000 0.457 176 R N 1.053 121.581 120.500 0.046 0.000 2.740 176 R HA 0.737 5.056 4.340 -0.035 0.000 0.282 176 R C -0.132 176.194 176.300 0.043 0.000 0.969 176 R CA -0.684 55.390 56.100 -0.044 0.000 0.918 176 R CB 1.720 31.994 30.300 -0.043 0.000 1.175 176 R HN 1.435 nan 8.270 nan 0.000 0.464 177 G N 1.854 110.663 108.800 0.014 0.000 2.828 177 G HA2 -0.214 3.725 3.960 -0.035 0.000 0.463 177 G HA3 -0.214 3.725 3.960 -0.035 0.000 0.463 177 G C -1.118 173.850 174.900 0.113 0.000 1.394 177 G CA -0.704 44.418 45.100 0.036 0.000 0.862 177 G HN 0.552 nan 8.290 nan 0.000 0.540 178 D N 0.289 120.731 120.400 0.070 0.000 2.313 178 D HA 0.524 5.143 4.640 -0.035 0.000 0.247 178 D C 0.724 176.985 176.300 -0.065 0.000 1.094 178 D CA 0.028 54.089 54.000 0.102 0.000 0.925 178 D CB 0.414 41.273 40.800 0.098 0.000 1.188 178 D HN 0.450 nan 8.370 nan 0.000 0.430 179 H N -0.281 118.696 119.070 -0.155 0.000 2.764 179 H HA 0.194 4.728 4.556 -0.036 0.000 0.341 179 H C 0.143 175.200 175.328 -0.452 0.000 1.072 179 H CA 0.330 56.102 56.048 -0.460 0.000 1.444 179 H CB 0.446 29.661 29.762 -0.911 0.000 1.458 179 H HN 0.003 nan 8.280 nan 0.000 0.572 180 T N 4.254 118.620 114.554 -0.314 0.000 2.729 180 T HA 0.155 4.484 4.350 -0.035 0.000 0.296 180 T C -0.492 173.997 174.700 -0.352 0.000 0.928 180 T CA -0.250 61.717 62.100 -0.222 0.000 1.045 180 T CB -0.303 68.478 68.868 -0.146 0.000 0.902 180 T HN 0.335 nan 8.240 nan 0.000 0.500 181 Y N 2.421 122.698 120.300 -0.038 0.000 2.330 181 Y HA 0.533 5.062 4.550 -0.035 0.000 0.336 181 Y C 0.402 176.271 175.900 -0.051 0.000 1.036 181 Y CA -0.947 57.117 58.100 -0.060 0.000 1.125 181 Y CB 1.245 39.680 38.460 -0.041 0.000 1.194 181 Y HN 0.445 nan 8.280 nan 0.000 0.469 182 V N 1.512 121.470 119.914 0.073 0.000 2.876 182 V HA 0.740 4.839 4.120 -0.035 0.000 0.312 182 V C -2.598 173.577 176.094 0.135 0.000 1.085 182 V CA -2.497 59.842 62.300 0.066 0.000 0.945 182 V CB 1.551 33.372 31.823 -0.003 0.000 1.017 182 V HN 0.647 nan 8.190 nan 0.000 0.428 183 P HA 0.357 nan 4.420 nan 0.000 0.279 183 P C -0.277 177.166 177.300 0.239 0.000 1.239 183 P CA -0.211 62.990 63.100 0.168 0.000 0.789 183 P CB 1.478 33.248 31.700 0.116 0.000 0.933 184 V N 3.111 123.173 119.914 0.247 0.000 2.540 184 V HA -0.017 4.082 4.120 -0.035 0.000 0.297 184 V C 1.882 178.074 176.094 0.163 0.000 1.024 184 V CA 1.121 63.581 62.300 0.266 0.000 1.105 184 V CB 0.275 32.218 31.823 0.200 0.000 0.938 184 V HN 0.866 nan 8.190 nan 0.000 0.482 185 T N 1.489 116.164 114.554 0.201 0.000 3.015 185 T HA 0.131 4.460 4.350 -0.035 0.000 0.250 185 T C 0.023 174.820 174.700 0.161 0.000 1.057 185 T CA 0.265 62.459 62.100 0.158 0.000 1.066 185 T CB 0.057 69.032 68.868 0.179 0.000 0.959 185 T HN 0.464 nan 8.240 nan 0.000 0.488 186 Y N 1.416 121.738 120.300 0.037 0.000 2.330 186 Y HA 0.451 4.980 4.550 -0.035 0.000 0.324 186 Y C -0.713 175.165 175.900 -0.037 0.000 1.093 186 Y CA -1.292 56.807 58.100 -0.002 0.000 1.103 186 Y CB 1.877 40.353 38.460 0.027 0.000 1.183 186 Y HN 0.035 nan 8.280 nan 0.000 0.433 187 Q N 5.726 125.323 119.800 -0.338 0.000 2.553 187 Q HA 0.175 4.494 4.340 -0.035 0.000 0.221 187 Q C -1.204 174.694 176.000 -0.171 0.000 1.219 187 Q CA 0.383 55.883 55.803 -0.504 0.000 0.955 187 Q CB 0.180 28.437 28.738 -0.802 0.000 1.399 187 Q HN 0.934 nan 8.270 nan 0.000 0.551 188 Y N 2.694 123.017 120.300 0.039 0.000 3.341 188 Y HA 0.163 4.691 4.550 -0.036 0.000 0.179 188 Y C -0.867 174.967 175.900 -0.110 0.000 0.929 188 Y CA -0.181 57.892 58.100 -0.045 0.000 1.758 188 Y CB 0.620 38.988 38.460 -0.154 0.000 1.446 188 Y HN 0.418 nan 8.280 nan 0.000 0.337 189 Y N -0.699 119.764 120.300 0.273 0.000 2.418 189 Y HA 0.253 4.782 4.550 -0.035 0.000 0.327 189 Y C -0.882 175.164 175.900 0.244 0.000 1.309 189 Y CA -1.027 57.082 58.100 0.016 0.000 1.423 189 Y CB 0.021 38.099 38.460 -0.635 0.000 1.423 189 Y HN 0.042 nan 8.280 nan 0.000 0.532 190 W N 1.983 123.539 121.300 0.427 0.000 2.072 190 W HA 0.376 5.015 4.660 -0.035 0.000 0.413 190 W C -0.091 176.746 176.519 0.530 0.000 0.865 190 W CA -0.288 57.345 57.345 0.480 0.000 1.579 190 W CB -0.052 29.591 29.460 0.305 0.000 1.720 190 W HN 0.266 nan 8.180 nan 0.000 0.301 191 Q N 3.125 123.285 119.800 0.601 0.000 2.274 191 Q HA 0.636 4.955 4.340 -0.035 0.000 0.260 191 Q C -0.881 175.338 176.000 0.365 0.000 0.974 191 Q CA -0.717 55.300 55.803 0.357 0.000 0.876 191 Q CB 1.386 30.328 28.738 0.340 0.000 1.297 191 Q HN 0.318 nan 8.270 nan 0.000 0.446 192 F N -0.560 119.557 119.950 0.279 0.000 2.662 192 F HA 0.760 5.265 4.527 -0.036 0.000 0.312 192 F C -0.197 175.698 175.800 0.160 0.000 1.113 192 F CA -1.178 56.944 58.000 0.203 0.000 0.951 192 F CB 0.539 39.654 39.000 0.192 0.000 1.344 192 F HN 0.518 nan 8.300 nan 0.000 0.462 193 G N 0.823 109.818 108.800 0.324 0.000 2.467 193 G HA2 0.556 4.495 3.960 -0.035 0.000 0.257 193 G HA3 0.556 4.495 3.960 -0.035 0.000 0.257 193 G C -0.847 174.215 174.900 0.269 0.000 1.227 193 G CA -0.580 44.643 45.100 0.204 0.000 0.835 193 G HN 1.036 nan 8.290 nan 0.000 0.556 194 I N -0.898 119.768 120.570 0.159 0.000 3.145 194 I HA 0.934 5.083 4.170 -0.035 0.000 0.313 194 I C 0.512 176.686 176.117 0.095 0.000 1.122 194 I CA -1.272 60.125 61.300 0.162 0.000 0.987 194 I CB 2.018 40.110 38.000 0.152 0.000 1.236 194 I HN 0.623 nan 8.210 nan 0.000 0.453 195 G N 0.769 109.619 108.800 0.083 0.000 2.849 195 G HA2 0.251 4.189 3.960 -0.035 0.000 0.174 195 G HA3 0.251 4.189 3.960 -0.035 0.000 0.174 195 G C -1.108 173.822 174.900 0.050 0.000 1.370 195 G CA -0.285 44.848 45.100 0.055 0.000 1.040 195 G HN 0.723 nan 8.290 nan 0.000 0.582 196 D N -0.912 119.513 120.400 0.041 0.000 2.423 196 D HA 0.290 4.909 4.640 -0.035 0.000 0.238 196 D C -0.094 176.235 176.300 0.048 0.000 1.142 196 D CA 0.107 54.133 54.000 0.043 0.000 0.884 196 D CB 1.225 42.047 40.800 0.035 0.000 1.199 196 D HN 0.016 nan 8.370 nan 0.000 0.438 197 V N 4.363 124.311 119.914 0.055 0.000 2.417 197 V HA 0.366 4.465 4.120 -0.035 0.000 0.291 197 V C -0.053 176.066 176.094 0.041 0.000 1.024 197 V CA -0.701 61.628 62.300 0.049 0.000 0.861 197 V CB 1.061 32.917 31.823 0.054 0.000 0.985 197 V HN 0.350 nan 8.190 nan 0.000 0.436 198 L N 5.361 126.602 121.223 0.031 0.000 2.334 198 L HA 0.688 5.006 4.340 -0.035 0.000 0.276 198 L C -0.606 176.275 176.870 0.018 0.000 1.014 198 L CA -0.680 54.175 54.840 0.025 0.000 0.815 198 L CB 1.929 44.001 42.059 0.021 0.000 1.268 198 L HN 0.400 nan 8.230 nan 0.000 0.428 199 I N 2.497 123.076 120.570 0.016 0.000 2.306 199 I HA 0.444 4.593 4.170 -0.035 0.000 0.288 199 I C 1.167 177.287 176.117 0.005 0.000 1.036 199 I CA -0.041 61.264 61.300 0.009 0.000 1.221 199 I CB 0.854 38.859 38.000 0.008 0.000 1.385 199 I HN 0.993 nan 8.210 nan 0.000 0.472 200 G N 5.974 114.776 108.800 0.002 0.000 2.629 200 G HA2 -0.304 3.635 3.960 -0.035 0.000 0.313 200 G HA3 -0.304 3.635 3.960 -0.035 0.000 0.313 200 G C 0.482 175.385 174.900 0.005 0.000 1.217 200 G CA 0.548 45.649 45.100 0.001 0.000 0.994 200 G HN 0.634 nan 8.290 nan 0.000 0.549 201 D N 1.148 121.552 120.400 0.006 0.000 2.395 201 D HA 0.203 4.822 4.640 -0.035 0.000 0.213 201 D C 0.546 176.853 176.300 0.012 0.000 1.110 201 D CA 0.097 54.103 54.000 0.009 0.000 0.835 201 D CB 0.445 41.249 40.800 0.007 0.000 0.965 201 D HN 0.062 nan 8.370 nan 0.000 0.505 202 K N 1.196 121.603 120.400 0.013 0.000 2.258 202 K HA 0.179 4.478 4.320 -0.035 0.000 0.284 202 K C 0.269 176.883 176.600 0.023 0.000 1.051 202 K CA -0.172 56.126 56.287 0.017 0.000 0.923 202 K CB 1.490 33.999 32.500 0.016 0.000 1.046 202 K HN -0.183 nan 8.250 nan 0.000 0.474 203 S N 1.374 117.090 115.700 0.027 0.000 2.587 203 S HA 0.478 4.927 4.470 -0.035 0.000 0.252 203 S C 1.024 175.651 174.600 0.044 0.000 1.282 203 S CA 0.643 58.864 58.200 0.034 0.000 0.977 203 S CB 0.313 63.533 63.200 0.033 0.000 1.015 203 S HN 0.702 nan 8.310 nan 0.000 0.557 204 G N -1.097 107.759 108.800 0.092 0.000 3.355 204 G HA2 0.028 3.967 3.960 -0.035 0.000 0.198 204 G HA3 0.028 3.967 3.960 -0.035 0.000 0.198 204 G C 0.855 175.826 174.900 0.117 0.000 1.540 204 G CA 0.318 45.473 45.100 0.091 0.000 0.796 204 G HN 0.595 nan 8.290 nan 0.000 0.900 205 F N 1.784 121.739 119.950 0.009 0.000 2.161 205 F HA -0.003 4.503 4.527 -0.035 0.000 0.300 205 F C 1.921 177.727 175.800 0.008 0.000 1.089 205 F CA 1.830 59.834 58.000 0.007 0.000 1.282 205 F CB 0.146 39.149 39.000 0.004 0.000 1.010 205 F HN 0.194 nan 8.300 nan 0.000 0.485 206 c N 0.099 118.748 118.600 0.081 0.000 2.855 206 c HA 0.457 5.006 4.570 -0.035 0.000 0.279 206 c C 2.721 176.804 174.090 -0.012 0.000 1.270 206 c CA 0.135 56.462 56.329 -0.003 0.000 1.702 206 c CB -1.759 40.802 42.510 0.086 0.000 1.949 206 c HN 0.588 nan 8.230 nan 0.000 0.618 207 A N 2.620 125.438 122.820 -0.004 0.000 1.917 207 A HA -0.135 4.164 4.320 -0.035 0.000 0.219 207 A C 0.149 177.720 177.584 -0.022 0.000 1.182 207 A CA 1.927 53.963 52.037 -0.002 0.000 0.633 207 A CB -1.649 17.354 19.000 0.006 0.000 0.819 207 A HN 0.510 nan 8.150 nan 0.000 0.448 208 P HA 0.274 nan 4.420 nan 0.000 0.242 208 P C 0.472 177.747 177.300 -0.042 0.000 1.197 208 P CA 1.215 64.284 63.100 -0.052 0.000 0.765 208 P CB -0.093 31.558 31.700 -0.083 0.000 0.936 209 G N -1.628 107.148 108.800 -0.041 0.000 3.187 209 G HA2 0.057 3.995 3.960 -0.035 0.000 0.682 209 G HA3 0.057 3.995 3.960 -0.035 0.000 0.682 209 G C -0.748 174.136 174.900 -0.028 0.000 1.266 209 G CA -0.883 44.208 45.100 -0.014 0.000 0.902 209 G HN 0.216 nan 8.290 nan 0.000 0.589 210 c N 1.897 120.498 118.600 0.002 0.000 3.157 210 c HA 0.955 5.504 4.570 -0.035 0.000 0.368 210 c C -0.326 173.773 174.090 0.015 0.000 1.623 210 c CA -0.827 55.504 56.329 0.003 0.000 1.530 210 c CB 2.146 44.670 42.510 0.023 0.000 2.152 210 c HN 0.889 nan 8.230 nan 0.000 0.456 211 Q N 0.169 119.969 119.800 0.000 0.000 2.387 211 Q HA 0.798 5.117 4.340 -0.035 0.000 0.273 211 Q C -0.819 175.114 176.000 -0.112 0.000 1.089 211 Q CA -0.284 55.498 55.803 -0.034 0.000 0.824 211 Q CB 2.132 30.874 28.738 0.008 0.000 1.367 211 Q HN 0.921 nan 8.270 nan 0.000 0.443 212 A N 1.248 123.879 122.820 -0.314 0.000 2.594 212 A HA 0.824 5.122 4.320 -0.035 0.000 0.295 212 A C -1.615 175.623 177.584 -0.577 0.000 1.071 212 A CA -0.707 51.070 52.037 -0.433 0.000 0.685 212 A CB 1.213 19.954 19.000 -0.432 0.000 1.285 212 A HN 0.599 nan 8.150 nan 0.000 0.405 213 F N -0.565 119.175 119.950 -0.350 0.000 2.576 213 F HA 0.867 5.373 4.527 -0.036 0.000 0.313 213 F C 0.046 175.877 175.800 0.052 0.000 1.078 213 F CA -1.082 56.845 58.000 -0.122 0.000 0.921 213 F CB 1.635 40.684 39.000 0.081 0.000 1.232 213 F HN 0.812 nan 8.300 nan 0.000 0.459 214 A N 1.876 124.952 122.820 0.427 0.000 2.309 214 A HA 0.480 4.779 4.320 -0.035 0.000 0.290 214 A C -1.051 176.648 177.584 0.190 0.000 1.206 214 A CA -0.246 51.928 52.037 0.228 0.000 0.850 214 A CB 0.071 19.203 19.000 0.220 0.000 1.118 214 A HN 0.724 nan 8.150 nan 0.000 0.523 215 D N 2.291 122.705 120.400 0.024 0.000 2.408 215 D HA 0.225 4.844 4.640 -0.035 0.000 0.261 215 D C 1.155 177.397 176.300 -0.098 0.000 1.190 215 D CA 0.236 54.268 54.000 0.052 0.000 0.910 215 D CB 0.981 41.816 40.800 0.059 0.000 1.097 215 D HN 0.392 nan 8.370 nan 0.000 0.522 216 S N 1.199 116.765 115.700 -0.225 0.000 2.515 216 S HA 0.009 4.458 4.470 -0.035 0.000 0.231 216 S C 1.723 176.220 174.600 -0.171 0.000 0.987 216 S CA 0.566 58.537 58.200 -0.381 0.000 0.936 216 S CB 0.117 62.766 63.200 -0.917 0.000 0.766 216 S HN 0.358 nan 8.310 nan 0.000 0.528 217 G N 0.178 108.941 108.800 -0.062 0.000 3.233 217 G HA2 0.331 4.270 3.960 -0.035 0.000 0.227 217 G HA3 0.331 4.270 3.960 -0.035 0.000 0.227 217 G C 0.028 174.933 174.900 0.007 0.000 1.175 217 G CA -0.113 44.979 45.100 -0.012 0.000 0.781 217 G HN 0.455 nan 8.290 nan 0.000 0.542 218 T N -0.671 113.881 114.554 -0.003 0.000 2.841 218 T HA 0.382 4.711 4.350 -0.035 0.000 0.283 218 T C 1.162 175.857 174.700 -0.009 0.000 1.000 218 T CA -0.174 61.925 62.100 -0.003 0.000 0.977 218 T CB 1.935 70.784 68.868 -0.031 0.000 0.979 218 T HN 0.026 nan 8.240 nan 0.000 0.446 219 S N 2.772 118.476 115.700 0.005 0.000 2.348 219 S HA 0.205 4.653 4.470 -0.035 0.000 0.219 219 S C 0.787 175.383 174.600 -0.007 0.000 1.033 219 S CA 0.642 58.851 58.200 0.016 0.000 0.974 219 S CB -0.192 63.019 63.200 0.018 0.000 0.868 219 S HN 0.517 nan 8.310 nan 0.000 0.459 220 L N 0.530 121.738 121.223 -0.025 0.000 2.491 220 L HA 0.552 4.871 4.340 -0.035 0.000 0.264 220 L C -0.617 176.216 176.870 -0.062 0.000 1.053 220 L CA -1.087 53.732 54.840 -0.035 0.000 0.858 220 L CB 0.728 42.771 42.059 -0.027 0.000 1.519 220 L HN 0.136 nan 8.230 nan 0.000 0.508 221 L N 0.382 121.569 121.223 -0.061 0.000 2.282 221 L HA 0.399 4.718 4.340 -0.035 0.000 0.288 221 L C -0.560 176.262 176.870 -0.080 0.000 1.033 221 L CA -0.128 54.664 54.840 -0.080 0.000 0.807 221 L CB 1.489 43.513 42.059 -0.059 0.000 1.209 221 L HN 0.504 nan 8.230 nan 0.000 0.423 222 S N 1.435 117.069 115.700 -0.111 0.000 2.482 222 S HA 0.890 5.339 4.470 -0.035 0.000 0.303 222 S C 0.120 174.665 174.600 -0.092 0.000 1.091 222 S CA -0.597 57.547 58.200 -0.093 0.000 1.057 222 S CB 2.117 65.257 63.200 -0.101 0.000 1.031 222 S HN 0.857 nan 8.310 nan 0.000 0.485 223 G N 1.602 110.365 108.800 -0.062 0.000 2.600 223 G HA2 0.642 4.581 3.960 -0.035 0.000 0.293 223 G HA3 0.642 4.581 3.960 -0.035 0.000 0.293 223 G C -3.405 171.471 174.900 -0.041 0.000 1.408 223 G CA -1.124 43.950 45.100 -0.044 0.000 0.782 223 G HN 0.458 nan 8.290 nan 0.000 0.482 224 P HA 0.168 nan 4.420 nan 0.000 0.261 224 P C 1.095 178.286 177.300 -0.182 0.000 1.183 224 P CA 0.167 63.213 63.100 -0.090 0.000 0.761 224 P CB 0.709 32.379 31.700 -0.051 0.000 0.785 225 T N 2.202 116.647 114.554 -0.183 0.000 2.737 225 T HA -0.241 4.088 4.350 -0.035 0.000 0.269 225 T C 1.738 176.299 174.700 -0.231 0.000 1.040 225 T CA 1.869 63.869 62.100 -0.167 0.000 1.142 225 T CB -0.412 68.376 68.868 -0.134 0.000 0.861 225 T HN 0.508 nan 8.240 nan 0.000 0.456 226 A N 0.363 122.930 122.820 -0.422 0.000 2.019 226 A HA 0.031 4.330 4.320 -0.035 0.000 0.219 226 A C 2.181 179.579 177.584 -0.310 0.000 1.164 226 A CA 1.090 52.844 52.037 -0.472 0.000 0.644 226 A CB -0.538 17.888 19.000 -0.956 0.000 0.805 226 A HN 0.575 nan 8.150 nan 0.000 0.449 227 I N -1.582 118.832 120.570 -0.260 0.000 2.729 227 I HA -0.062 4.087 4.170 -0.035 0.000 0.256 227 I C 2.122 178.205 176.117 -0.056 0.000 1.115 227 I CA 0.375 61.623 61.300 -0.086 0.000 1.446 227 I CB -0.086 37.913 38.000 -0.002 0.000 1.176 227 I HN 0.069 nan 8.210 nan 0.000 0.446 228 V N 0.581 120.453 119.914 -0.070 0.000 2.490 228 V HA -0.307 3.792 4.120 -0.035 0.000 0.250 228 V C 2.595 178.670 176.094 -0.032 0.000 1.061 228 V CA 2.482 64.757 62.300 -0.043 0.000 1.064 228 V CB -0.900 30.894 31.823 -0.048 0.000 0.670 228 V HN 0.520 nan 8.190 nan 0.000 0.461 229 T N -0.775 113.748 114.554 -0.052 0.000 2.788 229 T HA -0.260 4.069 4.350 -0.035 0.000 0.268 229 T C 1.911 176.619 174.700 0.013 0.000 1.044 229 T CA 1.984 64.064 62.100 -0.033 0.000 1.139 229 T CB -0.127 68.703 68.868 -0.065 0.000 0.867 229 T HN 0.632 nan 8.240 nan 0.000 0.454 230 Q N -0.152 119.655 119.800 0.012 0.000 2.079 230 Q HA 0.006 4.325 4.340 -0.035 0.000 0.200 230 Q C 2.398 178.440 176.000 0.070 0.000 0.974 230 Q CA 1.525 57.365 55.803 0.061 0.000 0.840 230 Q CB -0.221 28.538 28.738 0.037 0.000 0.898 230 Q HN 0.558 nan 8.270 nan 0.000 0.430 231 I N 1.103 121.692 120.570 0.032 0.000 2.252 231 I HA -0.262 3.887 4.170 -0.035 0.000 0.245 231 I C 1.850 177.979 176.117 0.021 0.000 1.102 231 I CA 0.798 62.110 61.300 0.019 0.000 1.385 231 I CB -0.260 37.743 38.000 0.005 0.000 1.064 231 I HN 0.194 nan 8.210 nan 0.000 0.414 232 N N -0.210 118.509 118.700 0.031 0.000 2.309 232 N HA -0.208 4.511 4.740 -0.035 0.000 0.182 232 N C 1.823 177.373 175.510 0.067 0.000 1.018 232 N CA 1.103 54.172 53.050 0.032 0.000 0.876 232 N CB -0.410 38.090 38.487 0.022 0.000 0.972 232 N HN 0.427 nan 8.380 nan 0.000 0.434 233 H N 0.995 120.055 119.070 -0.017 0.000 2.326 233 H HA 0.109 4.643 4.556 -0.036 0.000 0.301 233 H C 1.798 177.120 175.328 -0.011 0.000 1.081 233 H CA 1.954 57.994 56.048 -0.014 0.000 1.334 233 H CB -0.349 29.404 29.762 -0.015 0.000 1.385 233 H HN 0.148 nan 8.280 nan 0.000 0.504 234 A N 1.111 123.863 122.820 -0.114 0.000 1.972 234 A HA -0.081 4.218 4.320 -0.035 0.000 0.219 234 A C 2.376 179.891 177.584 -0.114 0.000 1.169 234 A CA 1.669 53.610 52.037 -0.161 0.000 0.635 234 A CB -0.938 18.023 19.000 -0.066 0.000 0.810 234 A HN 0.698 nan 8.150 nan 0.000 0.446 235 I N -4.635 115.898 120.570 -0.062 0.000 3.793 235 I HA 0.428 4.577 4.170 -0.035 0.000 0.315 235 I C 1.169 177.262 176.117 -0.040 0.000 1.275 235 I CA 0.620 61.894 61.300 -0.044 0.000 1.214 235 I CB -0.342 37.644 38.000 -0.023 0.000 1.018 235 I HN 0.354 nan 8.210 nan 0.000 0.439 236 G N 1.994 110.765 108.800 -0.047 0.000 2.176 236 G HA2 -0.238 3.701 3.960 -0.035 0.000 0.252 236 G HA3 -0.238 3.701 3.960 -0.035 0.000 0.252 236 G C 0.403 175.305 174.900 0.003 0.000 1.024 236 G CA 0.186 45.273 45.100 -0.022 0.000 0.755 236 G HN 0.937 nan 8.290 nan 0.000 0.507 237 A N -0.213 122.613 122.820 0.009 0.000 2.346 237 A HA 0.790 5.089 4.320 -0.035 0.000 0.252 237 A C 0.547 178.142 177.584 0.019 0.000 1.089 237 A CA 1.045 53.088 52.037 0.010 0.000 0.797 237 A CB 0.453 19.456 19.000 0.005 0.000 1.047 237 A HN 2.399 nan 8.150 nan 0.000 0.494 238 N N 0.000 118.706 118.700 0.011 0.000 1.763 238 N HA 0.000 4.719 4.740 -0.035 0.000 0.220 238 N CA 0.000 53.056 53.050 0.010 0.000 0.885 238 N CB 0.000 38.497 38.487 0.017 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667