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 2o96_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELAVQKVVV HPLVLLSVVD HFNRIGKVGN QKRVVGVLLG SWQKKVLDVS DATA SEQUENCE NSFAVPFDED DKDDSVWFLD HDYLENMYGM FKKVNARERI VGWYHTGPKL DATA SEQUENCE HKNDIAINEL MKRYCPNSVL VIIDVKPKDX XLPTEAYISV EEXXXXXXPT DATA SEQUENCE SKTFEHVTSE IGAEEA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.114 63.100 0.023 0.000 0.800 2 P CB 0.000 31.716 31.700 0.028 0.000 0.726 3 E N 1.357 121.571 120.200 0.024 0.000 2.511 3 E HA 0.137 4.475 4.350 -0.018 0.000 0.196 3 E C 0.366 176.985 176.600 0.032 0.000 1.066 3 E CA 0.155 56.569 56.400 0.023 0.000 0.871 3 E CB -0.191 29.521 29.700 0.021 0.000 0.863 3 E HN 0.398 nan 8.360 nan 0.000 0.520 4 L N -2.817 118.431 121.223 0.042 0.000 2.346 4 L HA 0.642 4.971 4.340 -0.018 0.000 0.276 4 L C 0.923 177.837 176.870 0.075 0.000 1.006 4 L CA -0.858 54.018 54.840 0.060 0.000 0.817 4 L CB 1.353 43.451 42.059 0.066 0.000 1.272 4 L HN -0.224 nan 8.230 nan 0.000 0.421 5 A N 2.468 125.345 122.820 0.096 0.000 1.858 5 A HA 0.151 4.460 4.320 -0.018 0.000 0.216 5 A C 0.927 178.640 177.584 0.214 0.000 1.190 5 A CA 1.609 53.719 52.037 0.122 0.000 0.617 5 A CB -0.304 18.781 19.000 0.141 0.000 0.827 5 A HN 0.540 nan 8.150 nan 0.000 0.443 6 V N 0.133 120.187 119.914 0.233 0.000 2.667 6 V HA 0.353 4.462 4.120 -0.018 0.000 0.308 6 V C 0.609 176.772 176.094 0.116 0.000 1.048 6 V CA 0.029 62.462 62.300 0.221 0.000 0.928 6 V CB 1.581 33.522 31.823 0.197 0.000 1.004 6 V HN 0.717 nan 8.190 nan 0.000 0.444 7 Q N 2.269 122.119 119.800 0.082 0.000 2.140 7 Q HA 0.421 4.750 4.340 -0.018 0.000 0.227 7 Q C 0.060 176.066 176.000 0.010 0.000 0.798 7 Q CA -0.225 55.604 55.803 0.042 0.000 0.987 7 Q CB 1.297 30.059 28.738 0.041 0.000 1.161 7 Q HN 0.592 nan 8.270 nan 0.000 0.480 8 K N 0.656 121.056 120.400 -0.001 0.000 2.557 8 K HA 0.484 4.793 4.320 -0.018 0.000 0.261 8 K C -1.911 174.651 176.600 -0.064 0.000 0.932 8 K CA -0.592 55.674 56.287 -0.035 0.000 0.829 8 K CB 2.757 35.240 32.500 -0.029 0.000 1.358 8 K HN 0.015 nan 8.250 nan 0.000 0.430 9 V N 3.068 122.927 119.914 -0.091 0.000 2.483 9 V HA 0.373 4.482 4.120 -0.018 0.000 0.297 9 V C -0.572 175.452 176.094 -0.117 0.000 1.027 9 V CA -0.975 61.253 62.300 -0.120 0.000 0.855 9 V CB 1.623 33.365 31.823 -0.136 0.000 0.995 9 V HN 0.482 nan 8.190 nan 0.000 0.424 10 V N 5.702 125.548 119.914 -0.114 0.000 2.304 10 V HA 0.307 4.416 4.120 -0.018 0.000 0.269 10 V C 0.067 176.074 176.094 -0.145 0.000 1.036 10 V CA -0.472 61.739 62.300 -0.147 0.000 0.840 10 V CB 1.443 33.171 31.823 -0.157 0.000 1.036 10 V HN 0.646 nan 8.190 nan 0.000 0.466 11 V N 5.504 125.325 119.914 -0.156 0.000 2.406 11 V HA 0.300 4.408 4.120 -0.018 0.000 0.272 11 V C 0.444 176.457 176.094 -0.135 0.000 1.043 11 V CA -0.606 61.634 62.300 -0.100 0.000 0.915 11 V CB 0.466 32.218 31.823 -0.118 0.000 0.988 11 V HN 0.746 nan 8.190 nan 0.000 0.466 12 H N 6.225 125.249 119.070 -0.076 0.000 2.629 12 H HA 0.141 4.688 4.556 -0.015 0.000 0.357 12 H C -1.496 173.798 175.328 -0.058 0.000 1.121 12 H CA -1.567 54.448 56.048 -0.056 0.000 1.406 12 H CB 1.535 31.274 29.762 -0.038 0.000 1.456 12 H HN 0.386 nan 8.280 nan 0.000 0.579 13 P HA -0.258 nan 4.420 nan 0.000 0.219 13 P C 1.812 179.123 177.300 0.019 0.000 1.161 13 P CA 0.976 64.082 63.100 0.010 0.000 0.909 13 P CB 0.117 31.827 31.700 0.017 0.000 0.793 14 L N -0.194 121.058 121.223 0.048 0.000 1.976 14 L HA -0.227 4.102 4.340 -0.018 0.000 0.223 14 L C 2.180 179.055 176.870 0.009 0.000 1.081 14 L CA 2.138 56.999 54.840 0.035 0.000 0.784 14 L CB -1.473 40.612 42.059 0.043 0.000 0.896 14 L HN -0.154 nan 8.230 nan 0.000 0.438 15 V N -0.308 119.605 119.914 -0.001 0.000 2.231 15 V HA -0.343 3.766 4.120 -0.018 0.000 0.250 15 V C 2.600 178.622 176.094 -0.121 0.000 1.058 15 V CA 2.188 64.444 62.300 -0.073 0.000 1.022 15 V CB -1.066 30.701 31.823 -0.092 0.000 0.640 15 V HN 0.649 nan 8.190 nan 0.000 0.445 16 L N -0.518 120.645 121.223 -0.100 0.000 2.079 16 L HA -0.168 4.161 4.340 -0.018 0.000 0.210 16 L C 2.134 178.958 176.870 -0.076 0.000 1.081 16 L CA 2.068 56.840 54.840 -0.114 0.000 0.752 16 L CB -0.462 41.541 42.059 -0.093 0.000 0.896 16 L HN 0.348 nan 8.230 nan 0.000 0.433 17 L N -1.799 119.401 121.223 -0.038 0.000 2.209 17 L HA 0.012 4.341 4.340 -0.018 0.000 0.207 17 L C 2.466 179.347 176.870 0.018 0.000 1.094 17 L CA 1.617 56.454 54.840 -0.005 0.000 0.790 17 L CB -0.575 41.488 42.059 0.006 0.000 0.932 17 L HN 0.289 nan 8.230 nan 0.000 0.447 18 S N -0.913 114.795 115.700 0.013 0.000 2.365 18 S HA -0.193 4.266 4.470 -0.018 0.000 0.221 18 S C 1.902 176.546 174.600 0.073 0.000 1.037 18 S CA 1.904 60.133 58.200 0.047 0.000 1.060 18 S CB -0.383 62.832 63.200 0.025 0.000 0.974 18 S HN 0.324 nan 8.310 nan 0.000 0.427 19 V N 1.318 121.212 119.914 -0.033 0.000 2.233 19 V HA -0.158 3.951 4.120 -0.018 0.000 0.247 19 V C 2.400 178.551 176.094 0.095 0.000 1.050 19 V CA 1.927 64.219 62.300 -0.013 0.000 1.010 19 V CB -0.992 30.635 31.823 -0.326 0.000 0.637 19 V HN 0.381 nan 8.190 nan 0.000 0.444 20 V N 0.180 120.106 119.914 0.021 0.000 2.250 20 V HA -0.358 3.751 4.120 -0.018 0.000 0.250 20 V C 2.375 178.551 176.094 0.137 0.000 1.060 20 V CA 2.482 64.814 62.300 0.054 0.000 1.030 20 V CB -0.707 31.120 31.823 0.007 0.000 0.643 20 V HN 0.610 nan 8.190 nan 0.000 0.445 21 D N -1.041 119.431 120.400 0.119 0.000 2.095 21 D HA -0.233 4.396 4.640 -0.018 0.000 0.192 21 D C 2.060 178.470 176.300 0.184 0.000 0.990 21 D CA 2.021 56.101 54.000 0.133 0.000 0.836 21 D CB -0.409 40.458 40.800 0.112 0.000 0.979 21 D HN 0.655 nan 8.370 nan 0.000 0.447 22 H N -0.015 119.133 119.070 0.130 0.000 2.407 22 H HA -0.221 4.325 4.556 -0.016 0.000 0.293 22 H C 1.875 177.305 175.328 0.169 0.000 1.122 22 H CA 1.939 58.077 56.048 0.151 0.000 1.232 22 H CB -0.789 29.086 29.762 0.188 0.000 1.361 22 H HN 0.178 nan 8.280 nan 0.000 0.498 23 F N 0.967 120.814 119.950 -0.171 0.000 2.053 23 F HA -0.136 4.380 4.527 -0.019 0.000 0.292 23 F C 2.190 177.929 175.800 -0.102 0.000 1.125 23 F CA 1.713 59.580 58.000 -0.221 0.000 1.193 23 F CB -0.491 38.445 39.000 -0.106 0.000 0.996 23 F HN 0.148 nan 8.300 nan 0.000 0.470 24 N N 0.469 119.241 118.700 0.121 0.000 2.149 24 N HA -0.195 4.534 4.740 -0.018 0.000 0.188 24 N C 1.912 177.404 175.510 -0.029 0.000 1.019 24 N CA 1.125 54.198 53.050 0.039 0.000 0.857 24 N CB -0.576 37.987 38.487 0.127 0.000 0.997 24 N HN 0.148 nan 8.380 nan 0.000 0.426 25 R N 1.528 122.036 120.500 0.012 0.000 2.127 25 R HA -0.004 4.325 4.340 -0.018 0.000 0.238 25 R C 1.846 178.143 176.300 -0.005 0.000 1.134 25 R CA 0.813 56.930 56.100 0.029 0.000 0.975 25 R CB -0.470 29.884 30.300 0.089 0.000 0.865 25 R HN 0.526 nan 8.270 nan 0.000 0.447 26 I N -3.468 117.061 120.570 -0.067 0.000 3.875 26 I HA 0.370 4.529 4.170 -0.018 0.000 0.329 26 I C 1.346 177.368 176.117 -0.158 0.000 1.295 26 I CA 0.508 61.757 61.300 -0.084 0.000 1.129 26 I CB 0.385 38.351 38.000 -0.055 0.000 1.008 26 I HN 0.041 nan 8.210 nan 0.000 0.413 27 G N 1.572 110.254 108.800 -0.198 0.000 2.430 27 G HA2 -0.198 3.751 3.960 -0.018 0.000 0.216 27 G HA3 -0.198 3.751 3.960 -0.018 0.000 0.216 27 G C 1.528 176.374 174.900 -0.090 0.000 1.146 27 G CA 0.375 45.358 45.100 -0.194 0.000 0.793 27 G HN 0.290 nan 8.290 nan 0.000 0.537 28 K N 0.944 121.311 120.400 -0.054 0.000 2.281 28 K HA -0.071 4.238 4.320 -0.018 0.000 0.203 28 K C 1.505 178.091 176.600 -0.023 0.000 1.046 28 K CA 0.923 57.195 56.287 -0.025 0.000 0.938 28 K CB -0.318 32.177 32.500 -0.010 0.000 0.737 28 K HN 0.303 nan 8.250 nan 0.000 0.458 29 V N -1.720 118.175 119.914 -0.032 0.000 2.306 29 V HA 0.455 4.564 4.120 -0.018 0.000 0.286 29 V C 0.553 176.626 176.094 -0.034 0.000 1.404 29 V CA -0.342 61.943 62.300 -0.024 0.000 1.467 29 V CB -0.390 31.425 31.823 -0.013 0.000 1.459 29 V HN 0.268 nan 8.190 nan 0.000 0.518 30 G N 2.442 111.223 108.800 -0.033 0.000 2.450 30 G HA2 -0.362 3.587 3.960 -0.018 0.000 0.302 30 G HA3 -0.362 3.587 3.960 -0.018 0.000 0.302 30 G C 0.399 175.270 174.900 -0.047 0.000 0.957 30 G CA 0.936 46.017 45.100 -0.031 0.000 1.005 30 G HN 1.047 nan 8.290 nan 0.000 0.514 31 N N -0.251 118.393 118.700 -0.093 0.000 2.434 31 N HA 0.083 4.812 4.740 -0.018 0.000 0.268 31 N C 1.236 176.683 175.510 -0.105 0.000 1.256 31 N CA 0.536 53.503 53.050 -0.139 0.000 0.914 31 N CB 0.757 39.069 38.487 -0.291 0.000 1.088 31 N HN 0.507 nan 8.380 nan 0.000 0.478 32 Q N 4.493 124.269 119.800 -0.039 0.000 2.297 32 Q HA 0.122 4.451 4.340 -0.018 0.000 0.203 32 Q C -0.316 175.725 176.000 0.068 0.000 0.931 32 Q CA 1.163 56.976 55.803 0.017 0.000 0.885 32 Q CB 0.360 29.116 28.738 0.029 0.000 0.991 32 Q HN 0.569 nan 8.270 nan 0.000 0.498 33 K N 0.301 120.743 120.400 0.069 0.000 2.313 33 K HA 0.420 4.729 4.320 -0.018 0.000 0.235 33 K C -0.670 176.075 176.600 0.241 0.000 1.035 33 K CA -1.154 55.224 56.287 0.152 0.000 0.868 33 K CB 1.337 33.921 32.500 0.140 0.000 1.232 33 K HN 0.110 nan 8.250 nan 0.000 0.459 34 R N -0.146 120.513 120.500 0.266 0.000 2.641 34 R HA 0.271 4.600 4.340 -0.018 0.000 0.269 34 R C -0.634 175.803 176.300 0.229 0.000 1.074 34 R CA -0.562 55.710 56.100 0.287 0.000 1.133 34 R CB 0.496 30.865 30.300 0.116 0.000 1.029 34 R HN 0.216 nan 8.270 nan 0.000 0.488 35 V N 3.180 123.248 119.914 0.256 0.000 2.612 35 V HA 0.403 4.511 4.120 -0.018 0.000 0.301 35 V C -0.274 175.832 176.094 0.020 0.000 1.046 35 V CA -0.658 61.764 62.300 0.203 0.000 0.946 35 V CB 1.853 33.846 31.823 0.284 0.000 1.003 35 V HN 0.633 nan 8.190 nan 0.000 0.459 36 V N 2.719 122.553 119.914 -0.132 0.000 2.823 36 V HA 1.014 5.123 4.120 -0.018 0.000 0.312 36 V C 0.363 176.141 176.094 -0.527 0.000 1.072 36 V CA 0.045 62.083 62.300 -0.437 0.000 0.937 36 V CB 1.802 33.160 31.823 -0.775 0.000 1.013 36 V HN 1.082 nan 8.190 nan 0.000 0.430 37 G N 1.441 109.696 108.800 -0.908 0.000 2.606 37 G HA2 0.641 4.590 3.960 -0.018 0.000 0.300 37 G HA3 0.641 4.590 3.960 -0.018 0.000 0.300 37 G C -2.006 172.577 174.900 -0.528 0.000 1.360 37 G CA -0.474 44.126 45.100 -0.834 0.000 0.783 37 G HN 0.554 nan 8.290 nan 0.000 0.484 38 V N 0.187 119.828 119.914 -0.455 0.000 2.715 38 V HA 0.644 4.753 4.120 -0.018 0.000 0.310 38 V C -0.216 175.683 176.094 -0.324 0.000 1.054 38 V CA -0.649 61.364 62.300 -0.477 0.000 0.928 38 V CB 1.683 32.886 31.823 -1.033 0.000 1.007 38 V HN 0.596 nan 8.190 nan 0.000 0.437 39 L N 4.463 125.577 121.223 -0.182 0.000 2.334 39 L HA 0.663 4.991 4.340 -0.018 0.000 0.276 39 L C -0.955 175.813 176.870 -0.171 0.000 1.014 39 L CA -0.549 54.214 54.840 -0.129 0.000 0.815 39 L CB 1.788 43.803 42.059 -0.073 0.000 1.268 39 L HN 0.372 nan 8.230 nan 0.000 0.428 40 L N 1.688 122.840 121.223 -0.118 0.000 2.386 40 L HA 0.909 5.238 4.340 -0.018 0.000 0.271 40 L C 0.117 176.965 176.870 -0.036 0.000 0.993 40 L CA -0.264 54.540 54.840 -0.059 0.000 0.819 40 L CB 2.053 44.126 42.059 0.022 0.000 1.294 40 L HN 0.806 nan 8.230 nan 0.000 0.414 41 G N 0.959 109.740 108.800 -0.031 0.000 2.428 41 G HA2 0.537 4.486 3.960 -0.018 0.000 0.305 41 G HA3 0.537 4.486 3.960 -0.018 0.000 0.305 41 G C -1.750 173.141 174.900 -0.015 0.000 1.260 41 G CA -0.369 44.705 45.100 -0.043 0.000 0.853 41 G HN 0.480 nan 8.290 nan 0.000 0.480 42 S N -1.029 114.652 115.700 -0.032 0.000 2.638 42 S HA 0.799 5.258 4.470 -0.018 0.000 0.302 42 S C -1.620 172.999 174.600 0.031 0.000 1.096 42 S CA -0.660 57.576 58.200 0.061 0.000 0.953 42 S CB 2.376 65.619 63.200 0.072 0.000 1.107 42 S HN 0.559 nan 8.310 nan 0.000 0.503 43 W N 1.086 122.410 121.300 0.041 0.000 2.736 43 W HA 0.528 5.174 4.660 -0.023 0.000 0.335 43 W C -0.360 176.179 176.519 0.033 0.000 1.059 43 W CA -0.367 57.000 57.345 0.036 0.000 1.226 43 W CB 2.069 31.550 29.460 0.035 0.000 1.416 43 W HN 0.772 nan 8.180 nan 0.000 0.505 44 Q N 0.887 120.887 119.800 0.334 0.000 3.155 44 Q HA 0.296 4.624 4.340 -0.018 0.000 0.274 44 Q C -0.228 175.885 176.000 0.189 0.000 1.049 44 Q CA -0.656 55.268 55.803 0.202 0.000 0.634 44 Q CB 0.701 29.510 28.738 0.120 0.000 3.817 44 Q HN 0.145 nan 8.270 nan 0.000 0.313 45 K N 2.655 123.128 120.400 0.121 0.000 2.408 45 K HA 0.042 4.351 4.320 -0.018 0.000 0.231 45 K C -0.733 175.934 176.600 0.112 0.000 1.261 45 K CA 0.177 56.521 56.287 0.096 0.000 1.193 45 K CB -0.298 32.239 32.500 0.061 0.000 1.431 45 K HN 0.426 nan 8.250 nan 0.000 0.243 46 K N -2.157 118.349 120.400 0.177 0.000 3.349 46 K HA -0.161 4.147 4.320 -0.018 0.000 0.310 46 K C -0.211 176.479 176.600 0.149 0.000 1.267 46 K CA 0.668 57.076 56.287 0.201 0.000 0.920 46 K CB -2.457 30.119 32.500 0.127 0.000 1.240 46 K HN 0.172 nan 8.250 nan 0.000 0.453 47 V N 2.159 122.141 119.914 0.114 0.000 2.368 47 V HA 0.249 4.358 4.120 -0.018 0.000 0.266 47 V C 0.491 176.560 176.094 -0.042 0.000 1.045 47 V CA -0.890 61.428 62.300 0.031 0.000 0.899 47 V CB 1.114 32.949 31.823 0.020 0.000 1.006 47 V HN 0.234 nan 8.190 nan 0.000 0.470 48 L N 4.632 125.758 121.223 -0.161 0.000 2.331 48 L HA 0.437 4.766 4.340 -0.018 0.000 0.278 48 L C 0.053 176.789 176.870 -0.223 0.000 1.106 48 L CA 0.591 55.197 54.840 -0.390 0.000 0.824 48 L CB 0.892 42.634 42.059 -0.529 0.000 1.142 48 L HN 0.699 nan 8.230 nan 0.000 0.443 49 D N 4.298 124.583 120.400 -0.191 0.000 2.349 49 D HA 0.199 4.828 4.640 -0.018 0.000 0.232 49 D C -1.237 175.033 176.300 -0.050 0.000 1.071 49 D CA -0.332 53.646 54.000 -0.037 0.000 0.832 49 D CB 1.669 42.495 40.800 0.043 0.000 1.086 49 D HN 0.334 nan 8.370 nan 0.000 0.504 50 V N 4.086 124.012 119.914 0.021 0.000 2.304 50 V HA 0.065 4.174 4.120 -0.018 0.000 0.269 50 V C 1.132 177.264 176.094 0.064 0.000 1.036 50 V CA -0.109 62.183 62.300 -0.014 0.000 0.840 50 V CB 1.096 32.879 31.823 -0.067 0.000 1.036 50 V HN 0.554 nan 8.190 nan 0.000 0.466 51 S N 3.894 119.557 115.700 -0.062 0.000 2.441 51 S HA 0.146 4.605 4.470 -0.018 0.000 0.224 51 S C 0.750 175.311 174.600 -0.065 0.000 1.043 51 S CA 0.181 58.257 58.200 -0.206 0.000 0.948 51 S CB 0.119 63.194 63.200 -0.209 0.000 0.810 51 S HN 0.696 nan 8.310 nan 0.000 0.504 52 N N 0.201 118.903 118.700 0.003 0.000 2.934 52 N HA 0.502 5.231 4.740 -0.018 0.000 0.253 52 N C -2.045 173.486 175.510 0.036 0.000 1.466 52 N CA -0.150 52.947 53.050 0.079 0.000 0.858 52 N CB 2.095 40.715 38.487 0.221 0.000 1.459 52 N HN 0.226 nan 8.380 nan 0.000 0.532 53 S N -0.218 115.526 115.700 0.072 0.000 2.556 53 S HA 0.698 5.157 4.470 -0.018 0.000 0.280 53 S C -1.456 173.195 174.600 0.085 0.000 1.141 53 S CA -0.970 57.209 58.200 -0.036 0.000 0.883 53 S CB 0.119 63.280 63.200 -0.065 0.000 1.103 53 S HN 0.484 nan 8.310 nan 0.000 0.453 54 F N 0.407 120.371 119.950 0.023 0.000 2.588 54 F HA 0.993 5.509 4.527 -0.017 0.000 0.314 54 F C -0.098 175.789 175.800 0.146 0.000 1.069 54 F CA -1.211 56.831 58.000 0.070 0.000 0.931 54 F CB 1.055 40.023 39.000 -0.053 0.000 1.260 54 F HN 0.870 nan 8.300 nan 0.000 0.465 55 A N 1.730 124.748 122.820 0.329 0.000 2.354 55 A HA 0.675 4.983 4.320 -0.018 0.000 0.269 55 A C -0.379 177.339 177.584 0.222 0.000 1.109 55 A CA -0.170 51.942 52.037 0.125 0.000 0.800 55 A CB 0.670 19.439 19.000 -0.384 0.000 1.045 55 A HN 1.583 nan 8.150 nan 0.000 0.489 56 V N -0.041 119.910 119.914 0.061 0.000 2.680 56 V HA 0.773 4.882 4.120 -0.018 0.000 0.309 56 V C -2.804 173.201 176.094 -0.147 0.000 1.052 56 V CA -2.547 59.704 62.300 -0.082 0.000 0.908 56 V CB 1.635 33.513 31.823 0.092 0.000 1.001 56 V HN 0.746 nan 8.190 nan 0.000 0.431 57 P HA 0.319 nan 4.420 nan 0.000 0.271 57 P C -1.195 176.184 177.300 0.131 0.000 1.220 57 P CA 0.363 63.416 63.100 -0.080 0.000 0.768 57 P CB 0.418 32.035 31.700 -0.138 0.000 0.848 58 F N 2.592 122.562 119.950 0.033 0.000 2.588 58 F HA 0.404 4.920 4.527 -0.019 0.000 0.314 58 F C -1.440 174.438 175.800 0.130 0.000 1.134 58 F CA -0.602 57.446 58.000 0.080 0.000 0.961 58 F CB 1.985 40.983 39.000 -0.003 0.000 1.239 58 F HN 0.171 nan 8.300 nan 0.000 0.448 59 D N 4.563 124.642 120.400 -0.535 0.000 2.527 59 D HA 0.350 4.979 4.640 -0.018 0.000 0.233 59 D C -1.406 174.456 176.300 -0.730 0.000 1.063 59 D CA -0.359 53.370 54.000 -0.452 0.000 0.880 59 D CB 2.600 43.323 40.800 -0.128 0.000 1.457 59 D HN 0.738 nan 8.370 nan 0.000 0.475 60 E N 0.287 120.285 120.200 -0.337 0.000 2.331 60 E HA 0.298 4.636 4.350 -0.018 0.000 0.275 60 E C -1.426 175.190 176.600 0.028 0.000 0.895 60 E CA -0.823 55.528 56.400 -0.082 0.000 0.753 60 E CB 2.159 31.899 29.700 0.067 0.000 1.216 60 E HN 0.031 nan 8.360 nan 0.000 0.434 61 D N 1.782 122.220 120.400 0.064 0.000 2.425 61 D HA -0.007 4.622 4.640 -0.018 0.000 0.247 61 D C 0.313 176.661 176.300 0.081 0.000 1.147 61 D CA -0.091 53.943 54.000 0.056 0.000 0.879 61 D CB 1.049 41.880 40.800 0.051 0.000 1.179 61 D HN 0.527 nan 8.370 nan 0.000 0.456 62 D N 2.464 122.904 120.400 0.066 0.000 2.349 62 D HA -0.045 4.584 4.640 -0.018 0.000 0.224 62 D C 0.778 177.113 176.300 0.059 0.000 1.029 62 D CA 0.644 54.688 54.000 0.074 0.000 0.879 62 D CB 0.178 41.017 40.800 0.065 0.000 0.906 62 D HN 0.324 nan 8.370 nan 0.000 0.528 63 K N -0.932 119.499 120.400 0.052 0.000 2.387 63 K HA 0.059 4.368 4.320 -0.018 0.000 0.197 63 K C -0.186 176.442 176.600 0.047 0.000 1.127 63 K CA 0.102 56.414 56.287 0.042 0.000 0.950 63 K CB 0.922 33.440 32.500 0.030 0.000 1.017 63 K HN -0.042 nan 8.250 nan 0.000 0.519 64 D N 1.688 122.123 120.400 0.057 0.000 2.346 64 D HA -0.013 4.616 4.640 -0.018 0.000 0.255 64 D C -0.247 176.118 176.300 0.107 0.000 1.276 64 D CA -0.292 53.749 54.000 0.069 0.000 0.941 64 D CB 0.793 41.624 40.800 0.050 0.000 1.199 64 D HN 0.070 nan 8.370 nan 0.000 0.537 65 D N 1.408 121.890 120.400 0.136 0.000 2.358 65 D HA -0.130 4.498 4.640 -0.018 0.000 0.241 65 D C 0.921 177.416 176.300 0.325 0.000 1.094 65 D CA 0.204 54.330 54.000 0.211 0.000 0.907 65 D CB -0.064 40.857 40.800 0.202 0.000 0.893 65 D HN 0.212 nan 8.370 nan 0.000 0.528 66 S N -0.783 115.062 115.700 0.242 0.000 2.522 66 S HA -0.002 4.457 4.470 -0.018 0.000 0.227 66 S C 1.007 175.695 174.600 0.146 0.000 0.986 66 S CA -0.279 58.078 58.200 0.262 0.000 0.929 66 S CB -0.209 63.073 63.200 0.137 0.000 0.769 66 S HN 0.090 nan 8.310 nan 0.000 0.529 67 V N 4.879 124.863 119.914 0.117 0.000 2.322 67 V HA 0.426 4.535 4.120 -0.018 0.000 0.258 67 V C -0.170 175.987 176.094 0.106 0.000 1.074 67 V CA -0.703 61.605 62.300 0.013 0.000 0.909 67 V CB -0.815 31.014 31.823 0.010 0.000 1.090 67 V HN 0.654 nan 8.190 nan 0.000 0.486 68 W N 4.874 126.157 121.300 -0.027 0.000 3.075 68 W HA 0.756 5.404 4.660 -0.020 0.000 0.334 68 W C -2.205 174.290 176.519 -0.041 0.000 1.243 68 W CA -1.577 55.692 57.345 -0.126 0.000 1.170 68 W CB 1.773 31.163 29.460 -0.116 0.000 1.452 68 W HN 0.357 nan 8.180 nan 0.000 0.572 69 F N 2.818 122.754 119.950 -0.023 0.000 2.591 69 F HA 0.744 5.260 4.527 -0.019 0.000 0.309 69 F C -2.051 173.871 175.800 0.202 0.000 1.098 69 F CA -1.143 56.843 58.000 -0.023 0.000 0.937 69 F CB 2.009 40.935 39.000 -0.123 0.000 1.250 69 F HN 0.403 nan 8.300 nan 0.000 0.447 70 L N 5.068 125.967 121.223 -0.540 0.000 2.386 70 L HA 0.482 4.811 4.340 -0.018 0.000 0.271 70 L C -1.415 174.932 176.870 -0.872 0.000 0.993 70 L CA -0.559 54.122 54.840 -0.265 0.000 0.819 70 L CB 1.545 43.724 42.059 0.200 0.000 1.294 70 L HN 0.656 nan 8.230 nan 0.000 0.414 71 D N 2.747 122.918 120.400 -0.382 0.000 2.422 71 D HA 0.059 4.688 4.640 -0.018 0.000 0.227 71 D C 1.088 177.430 176.300 0.069 0.000 1.190 71 D CA 0.101 54.038 54.000 -0.105 0.000 0.905 71 D CB 0.565 41.528 40.800 0.273 0.000 1.034 71 D HN 0.681 nan 8.370 nan 0.000 0.507 72 H N 2.804 121.880 119.070 0.009 0.000 2.462 72 H HA -0.050 4.495 4.556 -0.019 0.000 0.292 72 H C 0.371 175.795 175.328 0.159 0.000 1.049 72 H CA 0.614 56.725 56.048 0.106 0.000 1.334 72 H CB 0.416 30.287 29.762 0.183 0.000 1.404 72 H HN 0.358 nan 8.280 nan 0.000 0.544 73 D N 0.850 120.996 120.400 -0.423 0.000 2.097 73 D HA -0.183 4.445 4.640 -0.018 0.000 0.195 73 D C 1.978 178.272 176.300 -0.010 0.000 0.989 73 D CA 1.171 55.009 54.000 -0.270 0.000 0.827 73 D CB -0.581 40.112 40.800 -0.178 0.000 0.966 73 D HN 0.402 nan 8.370 nan 0.000 0.456 74 Y N 1.995 122.273 120.300 -0.037 0.000 2.081 74 Y HA -0.294 4.249 4.550 -0.012 0.000 0.280 74 Y C 2.392 178.286 175.900 -0.011 0.000 1.163 74 Y CA 1.796 59.895 58.100 -0.003 0.000 1.135 74 Y CB -0.319 38.172 38.460 0.050 0.000 0.970 74 Y HN -0.014 nan 8.280 nan 0.000 0.498 75 L N 0.069 121.470 121.223 0.296 0.000 2.046 75 L HA -0.132 4.197 4.340 -0.018 0.000 0.208 75 L C 1.804 178.710 176.870 0.060 0.000 1.077 75 L CA 2.102 57.100 54.840 0.263 0.000 0.747 75 L CB -1.309 40.855 42.059 0.175 0.000 0.896 75 L HN 0.234 nan 8.230 nan 0.000 0.432 76 E N 0.244 120.455 120.200 0.018 0.000 2.077 76 E HA -0.203 4.135 4.350 -0.018 0.000 0.193 76 E C 1.963 178.580 176.600 0.029 0.000 0.989 76 E CA 1.325 57.771 56.400 0.076 0.000 0.800 76 E CB -0.239 29.550 29.700 0.148 0.000 0.746 76 E HN 0.598 nan 8.360 nan 0.000 0.452 77 N N 0.626 119.279 118.700 -0.078 0.000 2.084 77 N HA -0.166 4.563 4.740 -0.018 0.000 0.190 77 N C 1.778 177.145 175.510 -0.239 0.000 1.030 77 N CA 1.112 54.071 53.050 -0.152 0.000 0.849 77 N CB -0.302 38.064 38.487 -0.202 0.000 1.012 77 N HN 0.113 nan 8.380 nan 0.000 0.423 78 M N -0.075 119.262 119.600 -0.438 0.000 2.159 78 M HA -0.132 4.337 4.480 -0.018 0.000 0.263 78 M C 1.879 177.914 176.300 -0.441 0.000 1.063 78 M CA 1.272 56.190 55.300 -0.637 0.000 1.110 78 M CB -0.615 31.259 32.600 -1.211 0.000 1.374 78 M HN 0.223 nan 8.290 nan 0.000 0.411 79 Y N 0.186 120.226 120.300 -0.433 0.000 2.242 79 Y HA 0.106 4.659 4.550 0.006 0.000 0.291 79 Y C 2.053 177.966 175.900 0.020 0.000 1.137 79 Y CA 1.548 59.569 58.100 -0.131 0.000 1.181 79 Y CB -1.067 37.416 38.460 0.039 0.000 0.989 79 Y HN 0.254 nan 8.280 nan 0.000 0.527 80 G N 0.885 109.585 108.800 -0.167 0.000 2.476 80 G HA2 -0.292 3.657 3.960 -0.018 0.000 0.218 80 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.218 80 G C 1.575 176.380 174.900 -0.159 0.000 1.164 80 G CA 1.528 46.504 45.100 -0.206 0.000 0.768 80 G HN 0.357 nan 8.290 nan 0.000 0.560 81 M N -0.206 119.335 119.600 -0.098 0.000 2.108 81 M HA 0.007 4.476 4.480 -0.018 0.000 0.261 81 M C 2.456 178.730 176.300 -0.042 0.000 1.066 81 M CA 1.060 56.317 55.300 -0.072 0.000 1.107 81 M CB -1.352 31.203 32.600 -0.075 0.000 1.356 81 M HN 0.257 nan 8.290 nan 0.000 0.406 82 F N 1.154 120.991 119.950 -0.189 0.000 2.095 82 F HA -0.241 4.273 4.527 -0.023 0.000 0.298 82 F C 2.549 178.268 175.800 -0.134 0.000 1.104 82 F CA 1.507 59.444 58.000 -0.106 0.000 1.232 82 F CB -0.339 38.679 39.000 0.030 0.000 0.987 82 F HN 0.154 nan 8.300 nan 0.000 0.475 83 K N 0.083 120.433 120.400 -0.083 0.000 2.152 83 K HA -0.209 4.100 4.320 -0.018 0.000 0.206 83 K C 1.849 178.400 176.600 -0.081 0.000 1.048 83 K CA 1.297 57.510 56.287 -0.123 0.000 0.933 83 K CB -0.193 32.153 32.500 -0.257 0.000 0.721 83 K HN 0.190 nan 8.250 nan 0.000 0.447 84 K N 0.325 120.668 120.400 -0.094 0.000 2.280 84 K HA -0.120 4.188 4.320 -0.018 0.000 0.202 84 K C 1.751 178.302 176.600 -0.082 0.000 1.047 84 K CA 1.273 57.510 56.287 -0.082 0.000 0.942 84 K CB 0.221 32.669 32.500 -0.088 0.000 0.739 84 K HN 0.115 nan 8.250 nan 0.000 0.457 85 V N -2.767 117.085 119.914 -0.102 0.000 3.949 85 V HA 0.112 4.221 4.120 -0.018 0.000 0.195 85 V C 0.431 176.478 176.094 -0.078 0.000 1.114 85 V CA -0.548 61.685 62.300 -0.111 0.000 1.384 85 V CB -0.571 31.144 31.823 -0.180 0.000 1.685 85 V HN 0.000 nan 8.190 nan 0.000 0.492 86 N N 2.112 120.759 118.700 -0.089 0.000 2.359 86 N HA 0.231 4.960 4.740 -0.018 0.000 0.261 86 N C 0.493 176.025 175.510 0.037 0.000 1.267 86 N CA 0.758 53.802 53.050 -0.010 0.000 0.864 86 N CB 1.117 39.630 38.487 0.042 0.000 1.063 86 N HN 0.808 nan 8.380 nan 0.000 0.474 87 A N 3.419 126.259 122.820 0.032 0.000 2.363 87 A HA -0.110 4.199 4.320 -0.018 0.000 0.291 87 A C 0.962 178.596 177.584 0.083 0.000 1.210 87 A CA 0.113 52.177 52.037 0.044 0.000 0.892 87 A CB 0.030 19.050 19.000 0.034 0.000 1.121 87 A HN 0.788 nan 8.150 nan 0.000 0.522 88 R N 0.583 121.134 120.500 0.085 0.000 2.710 88 R HA 0.044 4.373 4.340 -0.018 0.000 0.301 88 R C -0.621 175.764 176.300 0.140 0.000 1.331 88 R CA 0.580 56.752 56.100 0.120 0.000 0.996 88 R CB -0.685 29.678 30.300 0.106 0.000 1.075 88 R HN 0.658 nan 8.270 nan 0.000 0.500 89 E N 2.998 123.311 120.200 0.190 0.000 2.202 89 E HA 0.372 4.711 4.350 -0.018 0.000 0.272 89 E C -0.476 176.293 176.600 0.281 0.000 0.951 89 E CA -0.866 55.654 56.400 0.199 0.000 0.813 89 E CB 1.909 31.738 29.700 0.215 0.000 1.151 89 E HN 0.423 nan 8.360 nan 0.000 0.398 90 R N 1.466 122.088 120.500 0.204 0.000 2.892 90 R HA 0.480 4.809 4.340 -0.018 0.000 0.265 90 R C -0.308 175.985 176.300 -0.011 0.000 1.025 90 R CA -1.005 55.198 56.100 0.171 0.000 0.982 90 R CB 1.463 31.890 30.300 0.210 0.000 1.185 90 R HN 0.461 nan 8.270 nan 0.000 0.484 91 I N 2.634 123.073 120.570 -0.219 0.000 2.581 91 I HA -0.077 4.082 4.170 -0.018 0.000 0.285 91 I C 1.384 177.486 176.117 -0.026 0.000 1.129 91 I CA 0.263 61.430 61.300 -0.222 0.000 1.397 91 I CB 0.686 38.496 38.000 -0.316 0.000 1.399 91 I HN 0.510 nan 8.210 nan 0.000 0.537 92 V N 2.580 122.456 119.914 -0.063 0.000 3.548 92 V HA 0.665 4.774 4.120 -0.018 0.000 0.279 92 V C 0.640 176.701 176.094 -0.056 0.000 1.446 92 V CA 0.606 62.840 62.300 -0.110 0.000 1.023 92 V CB 0.028 31.638 31.823 -0.354 0.000 0.820 92 V HN 0.894 nan 8.190 nan 0.000 0.438 93 G N -0.396 108.409 108.800 0.009 0.000 2.441 93 G HA2 0.412 4.361 3.960 -0.018 0.000 0.225 93 G HA3 0.412 4.361 3.960 -0.018 0.000 0.225 93 G C -1.777 173.252 174.900 0.215 0.000 1.200 93 G CA -0.033 45.152 45.100 0.142 0.000 0.947 93 G HN 0.872 nan 8.290 nan 0.000 0.484 94 W N -1.142 120.099 121.300 -0.098 0.000 2.940 94 W HA 0.783 5.431 4.660 -0.020 0.000 0.394 94 W C -1.762 174.706 176.519 -0.085 0.000 1.155 94 W CA -1.154 56.099 57.345 -0.153 0.000 1.165 94 W CB 0.551 29.884 29.460 -0.212 0.000 1.492 94 W HN 1.178 nan 8.180 nan 0.000 0.593 95 Y N -0.120 120.123 120.300 -0.095 0.000 2.655 95 Y HA 0.761 5.299 4.550 -0.020 0.000 0.336 95 Y C -1.224 174.561 175.900 -0.191 0.000 1.154 95 Y CA -1.310 56.573 58.100 -0.362 0.000 1.055 95 Y CB 1.461 39.773 38.460 -0.246 0.000 1.295 95 Y HN 0.825 nan 8.280 nan 0.000 0.465 96 H N -2.702 116.268 119.070 -0.167 0.000 3.003 96 H HA 0.468 5.012 4.556 -0.019 0.000 0.327 96 H C -0.877 174.408 175.328 -0.070 0.000 1.353 96 H CA -0.569 55.379 56.048 -0.168 0.000 1.142 96 H CB 1.232 30.784 29.762 -0.350 0.000 1.864 96 H HN 0.695 nan 8.280 nan 0.000 0.529 97 T N -0.417 114.196 114.554 0.099 0.000 3.278 97 T HA 0.373 4.712 4.350 -0.018 0.000 0.251 97 T C 1.447 176.117 174.700 -0.050 0.000 1.039 97 T CA 0.015 62.070 62.100 -0.075 0.000 0.935 97 T CB -0.800 67.941 68.868 -0.213 0.000 1.034 97 T HN 1.127 nan 8.240 nan 0.000 0.575 98 G N 3.451 112.328 108.800 0.127 0.000 2.685 98 G HA2 -0.327 3.622 3.960 -0.018 0.000 0.357 98 G HA3 -0.327 3.622 3.960 -0.018 0.000 0.357 98 G C -0.631 174.371 174.900 0.170 0.000 1.272 98 G CA 0.710 45.939 45.100 0.215 0.000 0.972 98 G HN 0.490 nan 8.290 nan 0.000 0.550 99 P HA 0.122 nan 4.420 nan 0.000 0.225 99 P C 0.617 177.938 177.300 0.036 0.000 1.156 99 P CA 1.233 64.336 63.100 0.006 0.000 0.787 99 P CB 0.180 31.870 31.700 -0.017 0.000 0.802 100 K N -0.392 120.063 120.400 0.092 0.000 2.211 100 K HA 0.420 4.728 4.320 -0.018 0.000 0.237 100 K C 0.350 177.038 176.600 0.147 0.000 1.002 100 K CA -1.238 55.092 56.287 0.071 0.000 0.885 100 K CB 1.243 33.756 32.500 0.021 0.000 1.136 100 K HN -0.089 nan 8.250 nan 0.000 0.448 101 L N 1.914 123.136 121.223 -0.002 0.000 2.536 101 L HA -0.068 4.261 4.340 -0.018 0.000 0.294 101 L C 0.495 177.422 176.870 0.094 0.000 1.257 101 L CA 0.818 55.629 54.840 -0.049 0.000 0.850 101 L CB -0.063 41.859 42.059 -0.228 0.000 1.105 101 L HN 0.456 nan 8.230 nan 0.000 0.517 102 H N 2.298 121.304 119.070 -0.106 0.000 2.621 102 H HA 0.203 4.748 4.556 -0.018 0.000 0.360 102 H C 0.167 175.481 175.328 -0.024 0.000 1.163 102 H CA -1.155 54.845 56.048 -0.081 0.000 1.194 102 H CB 1.941 31.608 29.762 -0.159 0.000 1.649 102 H HN 0.520 nan 8.280 nan 0.000 0.532 103 K N 1.258 121.711 120.400 0.087 0.000 2.107 103 K HA -0.200 4.109 4.320 -0.018 0.000 0.211 103 K C 1.182 177.843 176.600 0.102 0.000 1.049 103 K CA 1.804 58.139 56.287 0.080 0.000 0.927 103 K CB -0.220 32.321 32.500 0.068 0.000 0.714 103 K HN 0.625 nan 8.250 nan 0.000 0.452 104 N N 0.686 119.440 118.700 0.091 0.000 2.353 104 N HA -0.071 4.658 4.740 -0.018 0.000 0.185 104 N C 0.747 176.224 175.510 -0.055 0.000 1.098 104 N CA 0.521 53.585 53.050 0.023 0.000 0.872 104 N CB -0.070 38.383 38.487 -0.057 0.000 0.970 104 N HN 0.014 nan 8.380 nan 0.000 0.467 105 D N 1.002 121.442 120.400 0.068 0.000 2.228 105 D HA -0.128 4.501 4.640 -0.018 0.000 0.203 105 D C 1.589 178.170 176.300 0.468 0.000 0.988 105 D CA 0.599 54.775 54.000 0.293 0.000 0.864 105 D CB 0.118 41.098 40.800 0.300 0.000 0.928 105 D HN 0.261 nan 8.370 nan 0.000 0.469 106 I N 0.972 121.716 120.570 0.290 0.000 2.252 106 I HA -0.166 3.993 4.170 -0.018 0.000 0.245 106 I C 2.401 178.543 176.117 0.040 0.000 1.102 106 I CA 0.613 61.934 61.300 0.036 0.000 1.385 106 I CB -0.991 36.954 38.000 -0.093 0.000 1.064 106 I HN -0.114 nan 8.210 nan 0.000 0.414 107 A N 0.884 123.750 122.820 0.077 0.000 1.872 107 A HA -0.128 4.181 4.320 -0.018 0.000 0.214 107 A C 2.330 179.962 177.584 0.079 0.000 1.187 107 A CA 1.112 53.246 52.037 0.162 0.000 0.614 107 A CB -0.711 18.517 19.000 0.381 0.000 0.826 107 A HN 0.340 nan 8.150 nan 0.000 0.442 108 I N 0.046 120.435 120.570 -0.302 0.000 2.208 108 I HA -0.294 3.865 4.170 -0.018 0.000 0.245 108 I C 2.420 178.195 176.117 -0.570 0.000 1.097 108 I CA 1.753 62.601 61.300 -0.754 0.000 1.363 108 I CB -0.482 36.764 38.000 -1.257 0.000 1.051 108 I HN 0.402 nan 8.210 nan 0.000 0.413 109 N N 0.845 119.424 118.700 -0.202 0.000 2.149 109 N HA -0.217 4.512 4.740 -0.018 0.000 0.188 109 N C 1.785 177.293 175.510 -0.004 0.000 1.019 109 N CA 1.362 54.448 53.050 0.060 0.000 0.857 109 N CB -0.022 38.789 38.487 0.539 0.000 0.997 109 N HN 0.198 nan 8.380 nan 0.000 0.426 110 E N 0.494 120.695 120.200 0.003 0.000 2.118 110 E HA -0.175 4.164 4.350 -0.018 0.000 0.195 110 E C 2.069 178.666 176.600 -0.005 0.000 0.992 110 E CA 0.477 56.882 56.400 0.009 0.000 0.804 110 E CB -0.515 29.201 29.700 0.026 0.000 0.741 110 E HN 0.481 nan 8.360 nan 0.000 0.458 111 L N 0.190 121.416 121.223 0.006 0.000 2.017 111 L HA -0.187 4.142 4.340 -0.018 0.000 0.208 111 L C 2.293 179.162 176.870 -0.001 0.000 1.073 111 L CA 1.187 56.034 54.840 0.011 0.000 0.745 111 L CB -0.135 41.987 42.059 0.105 0.000 0.894 111 L HN 0.095 nan 8.230 nan 0.000 0.432 112 M N -0.360 119.201 119.600 -0.066 0.000 2.279 112 M HA -0.235 4.234 4.480 -0.018 0.000 0.264 112 M C 2.116 178.481 176.300 0.109 0.000 1.062 112 M CA 1.565 56.886 55.300 0.034 0.000 1.099 112 M CB -1.002 31.488 32.600 -0.184 0.000 1.394 112 M HN 0.221 nan 8.290 nan 0.000 0.426 113 K N -0.240 120.186 120.400 0.043 0.000 2.283 113 K HA -0.085 4.224 4.320 -0.018 0.000 0.202 113 K C 1.986 178.572 176.600 -0.023 0.000 1.048 113 K CA 0.693 57.010 56.287 0.049 0.000 0.948 113 K CB 0.006 32.527 32.500 0.036 0.000 0.742 113 K HN 0.302 nan 8.250 nan 0.000 0.458 114 R N -0.745 119.675 120.500 -0.133 0.000 2.159 114 R HA -0.163 4.166 4.340 -0.018 0.000 0.237 114 R C 1.172 177.223 176.300 -0.415 0.000 1.131 114 R CA 1.441 57.333 56.100 -0.347 0.000 0.982 114 R CB -0.097 29.841 30.300 -0.604 0.000 0.868 114 R HN 0.311 nan 8.270 nan 0.000 0.453 115 Y N -2.373 117.934 120.300 0.012 0.000 2.481 115 Y HA 0.205 4.742 4.550 -0.020 0.000 0.258 115 Y C 0.487 176.406 175.900 0.033 0.000 1.103 115 Y CA -0.439 57.670 58.100 0.014 0.000 1.287 115 Y CB 0.858 39.308 38.460 -0.016 0.000 1.108 115 Y HN -0.024 nan 8.280 nan 0.000 0.529 116 C N 1.607 121.017 119.300 0.183 0.000 2.887 116 C HA 0.332 4.781 4.460 -0.018 0.000 0.379 116 C C -2.036 173.057 174.990 0.171 0.000 1.064 116 C CA -1.731 57.407 59.018 0.200 0.000 1.282 116 C CB 0.613 28.510 27.740 0.261 0.000 1.749 116 C HN 0.091 nan 8.230 nan 0.000 0.489 117 P HA -0.039 nan 4.420 nan 0.000 0.218 117 P C 0.318 177.691 177.300 0.121 0.000 1.148 117 P CA 1.423 64.567 63.100 0.073 0.000 0.822 117 P CB 0.073 31.783 31.700 0.017 0.000 0.784 118 N N -0.455 118.361 118.700 0.195 0.000 2.920 118 N HA 0.066 4.795 4.740 -0.018 0.000 0.310 118 N C -0.080 175.666 175.510 0.393 0.000 1.384 118 N CA 0.057 53.285 53.050 0.295 0.000 1.083 118 N CB -0.160 38.542 38.487 0.359 0.000 1.389 118 N HN 0.044 nan 8.380 nan 0.000 0.521 119 S N 0.049 115.929 115.700 0.300 0.000 2.563 119 S HA 0.170 4.629 4.470 -0.018 0.000 0.284 119 S C 0.134 174.892 174.600 0.264 0.000 1.331 119 S CA -0.119 58.255 58.200 0.291 0.000 1.047 119 S CB 0.639 64.035 63.200 0.327 0.000 0.859 119 S HN 0.053 nan 8.310 nan 0.000 0.514 120 V N 5.957 125.966 119.914 0.160 0.000 2.483 120 V HA 0.385 4.494 4.120 -0.018 0.000 0.297 120 V C 0.020 176.050 176.094 -0.108 0.000 1.027 120 V CA -0.817 61.517 62.300 0.056 0.000 0.855 120 V CB 1.543 33.344 31.823 -0.037 0.000 0.995 120 V HN 0.942 nan 8.190 nan 0.000 0.424 121 L N 6.227 127.299 121.223 -0.252 0.000 2.367 121 L HA 0.544 4.873 4.340 -0.018 0.000 0.275 121 L C -0.840 175.720 176.870 -0.515 0.000 1.129 121 L CA 0.010 54.365 54.840 -0.808 0.000 0.839 121 L CB 1.374 42.828 42.059 -1.009 0.000 1.133 121 L HN 0.440 nan 8.230 nan 0.000 0.453 122 V N 6.779 126.377 119.914 -0.527 0.000 2.407 122 V HA 0.321 4.430 4.120 -0.018 0.000 0.291 122 V C 0.229 176.067 176.094 -0.427 0.000 1.018 122 V CA -0.476 61.617 62.300 -0.345 0.000 0.842 122 V CB 1.691 33.372 31.823 -0.236 0.000 0.996 122 V HN 0.569 nan 8.190 nan 0.000 0.426 123 I N 6.130 126.461 120.570 -0.399 0.000 2.308 123 I HA 0.299 4.458 4.170 -0.018 0.000 0.293 123 I C -0.130 175.808 176.117 -0.298 0.000 1.078 123 I CA 0.037 61.037 61.300 -0.499 0.000 1.292 123 I CB 0.600 38.322 38.000 -0.463 0.000 1.423 123 I HN 0.458 nan 8.210 nan 0.000 0.493 124 I N 6.108 126.513 120.570 -0.275 0.000 2.291 124 I HA 0.053 4.212 4.170 -0.018 0.000 0.292 124 I C 0.587 176.579 176.117 -0.209 0.000 1.064 124 I CA -0.032 61.137 61.300 -0.218 0.000 1.269 124 I CB 0.367 38.224 38.000 -0.238 0.000 1.418 124 I HN 0.530 nan 8.210 nan 0.000 0.485 125 D N 5.923 126.215 120.400 -0.180 0.000 2.348 125 D HA 0.002 4.631 4.640 -0.018 0.000 0.253 125 D C 0.595 176.780 176.300 -0.192 0.000 1.161 125 D CA 0.203 54.098 54.000 -0.176 0.000 0.876 125 D CB 1.957 42.682 40.800 -0.125 0.000 1.160 125 D HN 0.338 nan 8.370 nan 0.000 0.459 126 V N 4.339 124.091 119.914 -0.269 0.000 3.307 126 V HA 0.083 4.192 4.120 -0.018 0.000 0.253 126 V C 0.719 176.704 176.094 -0.182 0.000 1.149 126 V CA 0.484 62.607 62.300 -0.295 0.000 1.112 126 V CB -0.106 31.325 31.823 -0.653 0.000 0.777 126 V HN 0.390 nan 8.190 nan 0.000 0.464 127 K N 1.951 122.258 120.400 -0.156 0.000 2.401 127 K HA 0.165 4.473 4.320 -0.018 0.000 0.278 127 K C -1.508 175.058 176.600 -0.056 0.000 1.018 127 K CA -0.498 55.742 56.287 -0.078 0.000 0.981 127 K CB 0.860 33.322 32.500 -0.063 0.000 0.933 127 K HN 0.233 nan 8.250 nan 0.000 0.477 128 P HA -0.083 nan 4.420 nan 0.000 0.216 128 P C -0.434 176.852 177.300 -0.025 0.000 1.154 128 P CA 1.050 64.135 63.100 -0.025 0.000 0.857 128 P CB 0.243 31.938 31.700 -0.010 0.000 0.787 129 K N 1.211 121.600 120.400 -0.018 0.000 2.686 129 K HA 0.111 4.420 4.320 -0.018 0.000 0.244 129 K C 0.024 176.610 176.600 -0.023 0.000 1.262 129 K CA 0.257 56.534 56.287 -0.017 0.000 1.199 129 K CB -0.449 32.046 32.500 -0.010 0.000 1.428 129 K HN 0.192 nan 8.250 nan 0.000 0.247 134 P HA 0.061 nan 4.420 nan 0.000 0.230 134 P C 0.205 177.434 177.300 -0.118 0.000 1.168 134 P CA 0.430 63.470 63.100 -0.099 0.000 0.793 134 P CB 0.110 31.752 31.700 -0.097 0.000 0.851 135 T N -2.183 112.298 114.554 -0.122 0.000 2.895 135 T HA 0.499 4.838 4.350 -0.018 0.000 0.283 135 T C -0.544 174.075 174.700 -0.134 0.000 1.014 135 T CA -0.702 61.314 62.100 -0.141 0.000 1.037 135 T CB 2.440 71.219 68.868 -0.149 0.000 1.006 135 T HN -0.081 nan 8.240 nan 0.000 0.468 136 E N 1.086 121.200 120.200 -0.144 0.000 2.580 136 E HA 0.504 4.843 4.350 -0.018 0.000 0.248 136 E C -0.498 175.964 176.600 -0.230 0.000 1.018 136 E CA -0.682 55.624 56.400 -0.156 0.000 0.775 136 E CB 1.186 30.856 29.700 -0.049 0.000 1.378 136 E HN 0.966 nan 8.360 nan 0.000 0.401 137 A N 2.979 125.640 122.820 -0.264 0.000 2.386 137 A HA 0.509 4.818 4.320 -0.018 0.000 0.248 137 A C -1.008 176.312 177.584 -0.440 0.000 1.082 137 A CA 0.371 52.258 52.037 -0.250 0.000 0.789 137 A CB 0.249 19.138 19.000 -0.186 0.000 1.025 137 A HN 0.586 nan 8.150 nan 0.000 0.490 138 Y N -0.854 119.283 120.300 -0.271 0.000 2.677 138 Y HA 0.735 5.274 4.550 -0.019 0.000 0.334 138 Y C -0.285 175.605 175.900 -0.017 0.000 1.154 138 Y CA -0.699 57.269 58.100 -0.221 0.000 1.070 138 Y CB 2.184 40.343 38.460 -0.502 0.000 1.294 138 Y HN 0.698 nan 8.280 nan 0.000 0.475 139 I N 0.313 121.126 120.570 0.405 0.000 2.787 139 I HA 0.309 4.468 4.170 -0.018 0.000 0.294 139 I C -1.269 175.090 176.117 0.404 0.000 1.365 139 I CA -0.431 61.103 61.300 0.390 0.000 1.029 139 I CB 1.935 40.064 38.000 0.215 0.000 1.313 139 I HN 0.558 nan 8.210 nan 0.000 0.431 140 S N 5.431 121.266 115.700 0.225 0.000 2.481 140 S HA 0.539 4.998 4.470 -0.018 0.000 0.276 140 S C -0.688 173.899 174.600 -0.021 0.000 1.247 140 S CA -0.351 57.775 58.200 -0.122 0.000 1.053 140 S CB 0.330 63.354 63.200 -0.293 0.000 0.925 140 S HN 0.359 nan 8.310 nan 0.000 0.491 141 V N 4.979 124.876 119.914 -0.027 0.000 2.630 141 V HA 0.444 4.553 4.120 -0.018 0.000 0.305 141 V C 0.169 176.245 176.094 -0.031 0.000 1.046 141 V CA -0.909 61.390 62.300 -0.000 0.000 0.934 141 V CB 1.737 33.580 31.823 0.033 0.000 1.003 141 V HN 0.901 nan 8.190 nan 0.000 0.451 142 E N 2.809 122.998 120.200 -0.017 0.000 2.044 142 E HA 0.265 4.604 4.350 -0.018 0.000 0.282 142 E C 0.050 176.646 176.600 -0.008 0.000 1.031 142 E CA -0.263 56.124 56.400 -0.021 0.000 0.824 142 E CB 0.588 30.278 29.700 -0.016 0.000 1.076 142 E HN 0.717 nan 8.360 nan 0.000 0.395 151 T N -1.105 113.448 114.554 -0.002 0.000 2.380 151 T HA 0.090 4.429 4.350 -0.018 0.000 0.190 151 T C 0.512 175.208 174.700 -0.007 0.000 1.176 151 T CA 1.041 63.139 62.100 -0.004 0.000 3.478 151 T CB -0.831 68.034 68.868 -0.005 0.000 0.761 151 T HN 0.584 nan 8.240 nan 0.000 0.276 152 S N 2.840 118.536 115.700 -0.007 0.000 2.652 152 S HA 0.588 5.047 4.470 -0.018 0.000 0.267 152 S C -0.179 174.405 174.600 -0.026 0.000 1.201 152 S CA -0.831 57.361 58.200 -0.012 0.000 0.996 152 S CB 0.730 63.927 63.200 -0.006 0.000 1.054 152 S HN 0.903 nan 8.310 nan 0.000 0.561 153 K N 0.288 120.663 120.400 -0.042 0.000 2.553 153 K HA 0.502 4.811 4.320 -0.018 0.000 0.250 153 K C -1.405 175.125 176.600 -0.116 0.000 0.953 153 K CA -0.391 55.848 56.287 -0.081 0.000 0.800 153 K CB 1.888 34.331 32.500 -0.096 0.000 1.243 153 K HN 0.656 nan 8.250 nan 0.000 0.435 154 T N 1.851 116.324 114.554 -0.136 0.000 2.739 154 T HA 0.540 4.879 4.350 -0.018 0.000 0.303 154 T C -1.773 172.848 174.700 -0.131 0.000 1.389 154 T CA -0.565 61.449 62.100 -0.144 0.000 1.001 154 T CB 0.424 69.284 68.868 -0.014 0.000 1.436 154 T HN 0.240 nan 8.240 nan 0.000 0.500 155 F N 2.758 122.730 119.950 0.036 0.000 2.405 155 F HA 0.440 4.955 4.527 -0.019 0.000 0.355 155 F C 0.791 176.660 175.800 0.116 0.000 1.121 155 F CA -0.871 57.170 58.000 0.067 0.000 1.112 155 F CB 1.206 40.193 39.000 -0.022 0.000 1.126 155 F HN 0.596 nan 8.300 nan 0.000 0.481 156 E N 3.284 123.673 120.200 0.315 0.000 2.250 156 E HA 0.267 4.606 4.350 -0.018 0.000 0.269 156 E C -0.892 175.751 176.600 0.072 0.000 1.018 156 E CA -0.776 55.739 56.400 0.191 0.000 0.873 156 E CB 0.857 30.639 29.700 0.137 0.000 1.134 156 E HN 0.490 nan 8.360 nan 0.000 0.403 157 H N 1.059 120.113 119.070 -0.027 0.000 2.646 157 H HA 0.242 4.787 4.556 -0.018 0.000 0.325 157 H C -0.613 174.609 175.328 -0.177 0.000 1.075 157 H CA -0.243 55.642 56.048 -0.272 0.000 1.421 157 H CB 1.363 30.970 29.762 -0.259 0.000 1.461 157 H HN 0.231 nan 8.280 nan 0.000 0.525 158 V N 3.580 123.426 119.914 -0.114 0.000 2.555 158 V HA 0.058 4.167 4.120 -0.018 0.000 0.302 158 V C 0.419 176.457 176.094 -0.094 0.000 1.038 158 V CA -0.956 61.305 62.300 -0.065 0.000 0.887 158 V CB 1.915 33.712 31.823 -0.044 0.000 0.991 158 V HN 0.816 nan 8.190 nan 0.000 0.434 159 T N 3.918 118.431 114.554 -0.069 0.000 2.800 159 T HA 0.173 4.512 4.350 -0.018 0.000 0.283 159 T C 0.303 174.946 174.700 -0.095 0.000 0.999 159 T CA 0.458 62.510 62.100 -0.080 0.000 1.176 159 T CB 0.022 68.854 68.868 -0.060 0.000 0.973 159 T HN 0.949 nan 8.240 nan 0.000 0.519 160 S N 2.884 118.518 115.700 -0.110 0.000 2.557 160 S HA 0.651 5.110 4.470 -0.018 0.000 0.291 160 S C -0.887 173.645 174.600 -0.113 0.000 1.116 160 S CA -1.065 57.064 58.200 -0.118 0.000 0.992 160 S CB 1.968 65.085 63.200 -0.138 0.000 1.028 160 S HN 0.812 nan 8.310 nan 0.000 0.484 161 E N 2.684 122.816 120.200 -0.114 0.000 2.423 161 E HA 0.690 5.029 4.350 -0.018 0.000 0.269 161 E C -1.159 175.360 176.600 -0.134 0.000 0.948 161 E CA -1.234 55.098 56.400 -0.113 0.000 0.802 161 E CB 1.224 30.864 29.700 -0.100 0.000 1.339 161 E HN 0.579 nan 8.360 nan 0.000 0.445 162 I N 0.176 120.666 120.570 -0.132 0.000 2.437 162 I HA 0.578 4.737 4.170 -0.018 0.000 0.298 162 I C 0.012 176.022 176.117 -0.179 0.000 0.984 162 I CA -0.390 60.816 61.300 -0.158 0.000 1.214 162 I CB 1.876 39.804 38.000 -0.121 0.000 1.365 162 I HN 0.763 nan 8.210 nan 0.000 0.469 163 G N 4.672 113.310 108.800 -0.271 0.000 3.532 163 G HA2 0.512 4.461 3.960 -0.018 0.000 0.272 163 G HA3 0.512 4.461 3.960 -0.018 0.000 0.272 163 G C -1.013 173.699 174.900 -0.314 0.000 3.843 163 G CA -0.280 44.677 45.100 -0.237 0.000 0.482 163 G HN 0.798 nan 8.290 nan 0.000 0.274 164 A N 1.219 123.926 122.820 -0.188 0.000 2.295 164 A HA 0.808 5.117 4.320 -0.018 0.000 0.318 164 A C 0.334 177.941 177.584 0.039 0.000 1.134 164 A CA -0.608 51.453 52.037 0.041 0.000 0.827 164 A CB 1.108 20.296 19.000 0.312 0.000 1.136 164 A HN 0.477 nan 8.150 nan 0.000 0.493 165 E N 1.936 122.178 120.200 0.071 0.000 2.180 165 E HA 0.257 4.596 4.350 -0.018 0.000 0.283 165 E C -1.049 175.572 176.600 0.035 0.000 1.061 165 E CA 0.228 56.652 56.400 0.039 0.000 0.861 165 E CB 0.156 29.880 29.700 0.040 0.000 1.056 165 E HN 0.525 nan 8.360 nan 0.000 0.407 166 E N 1.603 121.815 120.200 0.020 0.000 7.502 166 E HA -0.042 4.297 4.350 -0.018 0.000 0.206 166 E C -0.358 176.250 176.600 0.013 0.000 0.883 166 E CA 0.643 57.052 56.400 0.015 0.000 1.672 166 E CB -1.483 28.226 29.700 0.016 0.000 0.895 166 E HN 0.988 nan 8.360 nan 0.000 0.263 167 A N 0.000 122.824 122.820 0.007 0.000 2.254 167 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 167 A CA 0.000 52.040 52.037 0.005 0.000 0.836 167 A CB 0.000 19.003 19.000 0.006 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486