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 3nad_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQFVGLHMI YTYENGWEYE IYIKNDHTID YRIHSGMVGG RWVRDQEVNI DATA SEQUENCE VKLTKGVYKV SWTEPTGTDV SLNFMPEEKR MHGVIFFPKW VHERPDITVC DATA SEQUENCE YQNDYIDLMK ESREKYETYP KYVVPEFADI TYIHHAGVND ETIIAEAPYE DATA SEQUENCE GMTDEIRAGR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.189 0.000 1.140 1 M CA 0.000 55.471 55.300 0.286 0.000 0.988 1 M CB 0.000 32.725 32.600 0.208 0.000 1.302 2 D N 0.207 120.691 120.400 0.141 0.000 2.348 2 D HA -0.130 4.513 4.640 0.005 0.000 0.216 2 D C 1.077 177.427 176.300 0.082 0.000 0.970 2 D CA 0.866 54.923 54.000 0.096 0.000 0.889 2 D CB -0.117 40.716 40.800 0.056 0.000 0.912 2 D HN 0.458 nan 8.370 nan 0.000 0.524 3 Q N -0.873 118.990 119.800 0.104 0.000 2.331 3 Q HA 0.034 4.377 4.340 0.005 0.000 0.203 3 Q C 1.434 177.487 176.000 0.088 0.000 0.944 3 Q CA 0.376 56.229 55.803 0.084 0.000 0.892 3 Q CB -0.140 28.681 28.738 0.140 0.000 0.983 3 Q HN 0.401 nan 8.270 nan 0.000 0.482 4 F N 0.395 120.223 119.950 -0.204 0.000 2.453 4 F HA 0.113 4.643 4.527 0.004 0.000 0.284 4 F C 0.679 176.328 175.800 -0.251 0.000 1.065 4 F CA -0.113 57.620 58.000 -0.444 0.000 1.411 4 F CB 0.433 38.733 39.000 -1.168 0.000 1.131 4 F HN -0.351 nan 8.300 nan 0.000 0.582 5 V N 1.917 121.763 119.914 -0.113 0.000 2.529 5 V HA 0.335 4.458 4.120 0.005 0.000 0.292 5 V C 1.126 177.081 176.094 -0.232 0.000 1.028 5 V CA 1.172 63.352 62.300 -0.200 0.000 1.074 5 V CB 0.030 31.833 31.823 -0.034 0.000 0.958 5 V HN 0.708 nan 8.190 nan 0.000 0.481 6 G N 3.918 112.448 108.800 -0.450 0.000 2.195 6 G HA2 -0.188 3.774 3.960 0.005 0.000 0.224 6 G HA3 -0.188 3.774 3.960 0.005 0.000 0.224 6 G C 0.055 174.547 174.900 -0.680 0.000 0.990 6 G CA -0.204 44.549 45.100 -0.578 0.000 0.639 6 G HN 0.554 nan 8.290 nan 0.000 0.514 7 L N 1.313 122.177 121.223 -0.598 0.000 2.416 7 L HA 0.366 4.709 4.340 0.005 0.000 0.272 7 L C 0.737 177.564 176.870 -0.071 0.000 1.161 7 L CA -0.390 54.215 54.840 -0.393 0.000 0.845 7 L CB 0.778 42.544 42.059 -0.489 0.000 1.119 7 L HN 0.349 nan 8.230 nan 0.000 0.464 8 H N 4.933 123.962 119.070 -0.068 0.000 2.511 8 H HA 0.529 5.088 4.556 0.005 0.000 0.328 8 H C -1.000 174.407 175.328 0.131 0.000 1.044 8 H CA -0.885 55.227 56.048 0.107 0.000 1.212 8 H CB 1.164 30.998 29.762 0.121 0.000 1.428 8 H HN 0.533 nan 8.280 nan 0.000 0.483 9 M N 5.371 125.075 119.600 0.174 0.000 2.518 9 M HA 0.395 4.878 4.480 0.005 0.000 0.300 9 M C -1.063 175.381 176.300 0.240 0.000 1.175 9 M CA -0.804 54.600 55.300 0.172 0.000 0.890 9 M CB 2.970 35.684 32.600 0.189 0.000 1.710 9 M HN 0.460 nan 8.290 nan 0.000 0.453 10 I N 2.066 122.792 120.570 0.260 0.000 2.474 10 I HA 0.469 4.642 4.170 0.005 0.000 0.294 10 I C -1.356 174.920 176.117 0.266 0.000 1.005 10 I CA -0.875 60.532 61.300 0.178 0.000 1.113 10 I CB 1.591 39.622 38.000 0.051 0.000 1.289 10 I HN 0.596 nan 8.210 nan 0.000 0.436 11 Y N 2.096 122.508 120.300 0.187 0.000 2.499 11 Y HA 0.796 5.348 4.550 0.004 0.000 0.347 11 Y C -0.737 175.166 175.900 0.004 0.000 0.987 11 Y CA -1.099 57.046 58.100 0.075 0.000 1.044 11 Y CB 1.407 39.892 38.460 0.042 0.000 1.245 11 Y HN 0.321 nan 8.280 nan 0.000 0.461 12 T N 3.136 117.719 114.554 0.049 0.000 2.840 12 T HA 0.383 4.735 4.350 0.005 0.000 0.287 12 T C -0.975 173.694 174.700 -0.052 0.000 0.991 12 T CA -0.650 61.472 62.100 0.036 0.000 0.964 12 T CB 0.263 69.178 68.868 0.078 0.000 0.954 12 T HN 0.555 nan 8.240 nan 0.000 0.438 13 Y N 1.196 121.539 120.300 0.070 0.000 2.281 13 Y HA 0.193 4.746 4.550 0.005 0.000 0.337 13 Y C 2.046 177.930 175.900 -0.028 0.000 1.304 13 Y CA -0.510 57.584 58.100 -0.009 0.000 1.465 13 Y CB 0.539 38.927 38.460 -0.120 0.000 1.350 13 Y HN 0.727 nan 8.280 nan 0.000 0.575 14 E N 0.847 121.117 120.200 0.116 0.000 2.160 14 E HA -0.260 4.093 4.350 0.005 0.000 0.195 14 E C 1.239 177.837 176.600 -0.004 0.000 0.991 14 E CA 1.495 57.917 56.400 0.036 0.000 0.810 14 E CB -0.075 29.635 29.700 0.015 0.000 0.742 14 E HN 0.779 nan 8.360 nan 0.000 0.466 15 N N -0.640 118.010 118.700 -0.083 0.000 2.521 15 N HA -0.012 4.730 4.740 0.005 0.000 0.188 15 N C 1.155 176.661 175.510 -0.006 0.000 1.146 15 N CA 1.154 54.112 53.050 -0.153 0.000 0.893 15 N CB 0.379 38.588 38.487 -0.463 0.000 0.975 15 N HN 0.252 nan 8.380 nan 0.000 0.451 16 G N -1.713 107.148 108.800 0.101 0.000 2.194 16 G HA2 -0.233 3.730 3.960 0.005 0.000 0.236 16 G HA3 -0.233 3.730 3.960 0.005 0.000 0.236 16 G C -0.536 174.592 174.900 0.380 0.000 0.987 16 G CA -0.140 45.084 45.100 0.206 0.000 0.635 16 G HN 0.221 nan 8.290 nan 0.000 0.520 17 W N 1.974 123.377 121.300 0.173 0.000 2.223 17 W HA 0.560 5.223 4.660 0.005 0.000 0.334 17 W C 0.670 177.372 176.519 0.305 0.000 1.334 17 W CA -0.481 57.009 57.345 0.243 0.000 1.246 17 W CB 0.122 29.725 29.460 0.239 0.000 1.184 17 W HN 0.207 nan 8.180 nan 0.000 0.563 18 E N 2.248 122.756 120.200 0.514 0.000 2.165 18 E HA 0.247 4.600 4.350 0.005 0.000 0.266 18 E C -1.316 175.593 176.600 0.515 0.000 0.889 18 E CA -0.813 55.803 56.400 0.359 0.000 0.756 18 E CB 1.387 31.179 29.700 0.153 0.000 1.131 18 E HN 0.145 nan 8.360 nan 0.000 0.411 19 Y N 1.279 121.528 120.300 -0.084 0.000 2.429 19 Y HA 0.311 4.863 4.550 0.004 0.000 0.342 19 Y C 0.112 175.856 175.900 -0.261 0.000 1.004 19 Y CA -1.178 56.800 58.100 -0.202 0.000 1.075 19 Y CB 1.711 39.871 38.460 -0.499 0.000 1.214 19 Y HN 0.466 nan 8.280 nan 0.000 0.455 20 E N 3.863 124.170 120.200 0.178 0.000 2.222 20 E HA 0.642 4.995 4.350 0.005 0.000 0.267 20 E C -1.767 175.054 176.600 0.368 0.000 0.884 20 E CA -0.636 55.922 56.400 0.263 0.000 0.764 20 E CB 2.114 32.035 29.700 0.368 0.000 1.169 20 E HN 0.751 nan 8.360 nan 0.000 0.413 21 I N 3.936 124.758 120.570 0.420 0.000 2.769 21 I HA 0.406 4.579 4.170 0.005 0.000 0.298 21 I C -2.049 174.310 176.117 0.404 0.000 1.128 21 I CA -0.961 60.590 61.300 0.419 0.000 1.031 21 I CB 1.879 40.146 38.000 0.446 0.000 1.235 21 I HN 0.641 nan 8.210 nan 0.000 0.423 22 Y N 8.088 128.463 120.300 0.124 0.000 2.338 22 Y HA 0.491 5.044 4.550 0.004 0.000 0.333 22 Y C -1.039 174.782 175.900 -0.131 0.000 0.968 22 Y CA -1.432 56.659 58.100 -0.015 0.000 1.123 22 Y CB 1.144 39.548 38.460 -0.094 0.000 1.165 22 Y HN 0.271 nan 8.280 nan 0.000 0.452 23 I N 7.639 127.885 120.570 -0.540 0.000 2.270 23 I HA 0.108 4.280 4.170 0.005 0.000 0.300 23 I C 1.236 176.777 176.117 -0.961 0.000 1.186 23 I CA 0.119 61.019 61.300 -0.666 0.000 1.431 23 I CB 0.382 37.939 38.000 -0.738 0.000 1.485 23 I HN 0.748 nan 8.210 nan 0.000 0.650 24 K N 4.957 124.712 120.400 -1.074 0.000 2.057 24 K HA -0.141 4.181 4.320 0.005 0.000 0.206 24 K C 0.501 176.781 176.600 -0.534 0.000 1.050 24 K CA 1.307 56.928 56.287 -1.110 0.000 0.935 24 K CB 0.377 32.480 32.500 -0.661 0.000 0.715 24 K HN 0.816 nan 8.250 nan 0.000 0.439 25 N N -1.628 116.825 118.700 -0.412 0.000 3.344 25 N HA -0.008 4.735 4.740 0.005 0.000 0.296 25 N C -0.692 174.709 175.510 -0.182 0.000 1.571 25 N CA -0.268 52.628 53.050 -0.258 0.000 0.844 25 N CB 0.233 38.588 38.487 -0.221 0.000 1.718 25 N HN -0.083 nan 8.380 nan 0.000 0.589 26 D N -2.152 118.227 120.400 -0.035 0.000 2.378 26 D HA -0.075 4.568 4.640 0.005 0.000 0.227 26 D C 0.271 176.660 176.300 0.148 0.000 1.012 26 D CA 1.108 55.154 54.000 0.076 0.000 0.905 26 D CB -0.711 40.163 40.800 0.125 0.000 0.895 26 D HN 0.864 nan 8.370 nan 0.000 0.532 27 H N -4.243 114.823 119.070 -0.007 0.000 3.124 27 H HA 0.449 5.008 4.556 0.005 0.000 0.250 27 H C -0.811 174.498 175.328 -0.033 0.000 1.184 27 H CA -0.651 55.400 56.048 0.005 0.000 1.013 27 H CB 0.083 29.854 29.762 0.015 0.000 1.891 27 H HN -0.134 nan 8.280 nan 0.000 0.687 28 T N 1.977 116.325 114.554 -0.342 0.000 2.993 28 T HA 0.506 4.859 4.350 0.005 0.000 0.312 28 T C -0.543 173.971 174.700 -0.309 0.000 1.115 28 T CA -0.692 61.209 62.100 -0.332 0.000 1.027 28 T CB 2.039 70.652 68.868 -0.425 0.000 1.116 28 T HN 0.458 nan 8.240 nan 0.000 0.464 29 I N -0.976 119.424 120.570 -0.283 0.000 2.892 29 I HA 0.845 5.018 4.170 0.005 0.000 0.306 29 I C -1.463 174.557 176.117 -0.162 0.000 1.078 29 I CA -0.999 60.144 61.300 -0.261 0.000 1.032 29 I CB 2.370 40.217 38.000 -0.255 0.000 1.229 29 I HN 0.305 nan 8.210 nan 0.000 0.435 30 D N 3.000 123.374 120.400 -0.042 0.000 2.269 30 D HA 0.579 5.222 4.640 0.005 0.000 0.244 30 D C -1.289 175.143 176.300 0.219 0.000 0.992 30 D CA 0.196 54.239 54.000 0.071 0.000 0.894 30 D CB 2.078 42.982 40.800 0.174 0.000 1.248 30 D HN 0.668 nan 8.370 nan 0.000 0.468 31 Y N -1.434 118.950 120.300 0.141 0.000 2.638 31 Y HA 0.711 5.264 4.550 0.005 0.000 0.335 31 Y C -1.408 174.612 175.900 0.200 0.000 1.155 31 Y CA -1.344 56.865 58.100 0.181 0.000 1.046 31 Y CB 1.604 40.178 38.460 0.190 0.000 1.303 31 Y HN 0.318 nan 8.280 nan 0.000 0.460 32 R N 2.724 123.478 120.500 0.424 0.000 2.515 32 R HA 0.602 4.944 4.340 0.005 0.000 0.278 32 R C -2.273 173.996 176.300 -0.052 0.000 1.107 32 R CA -0.561 55.619 56.100 0.134 0.000 0.945 32 R CB 1.295 31.570 30.300 -0.042 0.000 1.219 32 R HN 0.775 nan 8.270 nan 0.000 0.434 33 I N 5.015 125.487 120.570 -0.163 0.000 2.354 33 I HA 0.230 4.403 4.170 0.005 0.000 0.292 33 I C 0.794 176.693 176.117 -0.364 0.000 0.989 33 I CA -0.383 60.720 61.300 -0.328 0.000 1.188 33 I CB 1.501 39.253 38.000 -0.413 0.000 1.342 33 I HN 0.814 nan 8.210 nan 0.000 0.457 34 H N 3.271 122.274 119.070 -0.111 0.000 2.595 34 H HA 0.200 4.758 4.556 0.004 0.000 0.265 34 H C 0.289 175.563 175.328 -0.090 0.000 0.953 34 H CA 0.220 56.215 56.048 -0.088 0.000 1.197 34 H CB 1.090 30.815 29.762 -0.061 0.000 1.438 34 H HN 0.655 nan 8.280 nan 0.000 0.531 35 S N -1.281 114.407 115.700 -0.019 0.000 2.643 35 S HA 0.576 5.049 4.470 0.005 0.000 0.270 35 S C 0.217 174.483 174.600 -0.556 0.000 1.166 35 S CA -0.325 57.777 58.200 -0.163 0.000 0.815 35 S CB 2.841 66.034 63.200 -0.012 0.000 1.139 35 S HN 0.545 nan 8.310 nan 0.000 0.472 36 G N 0.628 108.836 108.800 -0.987 0.000 2.627 36 G HA2 -0.017 3.946 3.960 0.005 0.000 0.214 36 G HA3 -0.017 3.946 3.960 0.005 0.000 0.214 36 G C 0.338 174.594 174.900 -1.073 0.000 1.331 36 G CA 0.248 44.093 45.100 -2.091 0.000 0.891 36 G HN 1.315 nan 8.290 nan 0.000 0.539 37 M N -0.004 118.953 119.600 -1.072 0.000 2.213 37 M HA 0.073 4.556 4.480 0.005 0.000 0.263 37 M C 2.154 178.259 176.300 -0.325 0.000 1.062 37 M CA 2.936 57.976 55.300 -0.434 0.000 1.105 37 M CB -0.202 32.263 32.600 -0.226 0.000 1.385 37 M HN 1.521 nan 8.290 nan 0.000 0.417 38 V N -2.278 117.438 119.914 -0.330 0.000 3.006 38 V HA 0.533 4.656 4.120 0.005 0.000 0.357 38 V C 0.760 176.733 176.094 -0.201 0.000 1.377 38 V CA -0.332 61.850 62.300 -0.197 0.000 1.198 38 V CB -1.301 30.464 31.823 -0.097 0.000 1.216 38 V HN 0.251 nan 8.190 nan 0.000 0.520 39 G N 0.378 109.016 108.800 -0.270 0.000 2.265 39 G HA2 0.435 4.397 3.960 0.005 0.000 0.240 39 G HA3 0.435 4.397 3.960 0.005 0.000 0.240 39 G C 1.178 176.001 174.900 -0.128 0.000 1.270 39 G CA 0.741 45.713 45.100 -0.213 0.000 0.901 39 G HN 1.668 nan 8.290 nan 0.000 0.507 40 G N 1.508 110.244 108.800 -0.107 0.000 2.259 40 G HA2 -0.248 3.714 3.960 0.005 0.000 0.217 40 G HA3 -0.248 3.714 3.960 0.005 0.000 0.217 40 G C 0.774 175.732 174.900 0.097 0.000 1.001 40 G CA 0.337 45.420 45.100 -0.027 0.000 0.627 40 G HN 0.939 nan 8.290 nan 0.000 0.501 41 R N 0.998 121.536 120.500 0.063 0.000 2.491 41 R HA 0.472 4.815 4.340 0.005 0.000 0.283 41 R C 0.154 176.606 176.300 0.254 0.000 1.072 41 R CA 0.094 56.279 56.100 0.142 0.000 1.048 41 R CB 0.160 30.518 30.300 0.096 0.000 0.983 41 R HN 0.654 nan 8.270 nan 0.000 0.450 42 W N 2.403 123.676 121.300 -0.046 0.000 3.137 42 W HA 0.561 5.223 4.660 0.004 0.000 0.324 42 W C -2.349 174.087 176.519 -0.138 0.000 1.253 42 W CA -0.949 56.328 57.345 -0.112 0.000 1.183 42 W CB 0.492 29.910 29.460 -0.070 0.000 1.424 42 W HN 0.251 nan 8.180 nan 0.000 0.566 43 V N 2.680 122.426 119.914 -0.281 0.000 2.851 43 V HA 0.545 4.668 4.120 0.005 0.000 0.307 43 V C -0.423 175.541 176.094 -0.217 0.000 1.129 43 V CA -0.869 61.155 62.300 -0.459 0.000 0.932 43 V CB 2.156 33.460 31.823 -0.866 0.000 1.024 43 V HN 0.620 nan 8.190 nan 0.000 0.426 44 R N 2.094 122.508 120.500 -0.142 0.000 2.711 44 R HA 0.572 4.914 4.340 0.005 0.000 0.284 44 R C -0.751 175.491 176.300 -0.096 0.000 0.968 44 R CA -0.708 55.373 56.100 -0.031 0.000 0.924 44 R CB 1.293 31.654 30.300 0.101 0.000 1.162 44 R HN 0.805 nan 8.270 nan 0.000 0.465 45 D N 1.165 121.516 120.400 -0.081 0.000 2.800 45 D HA -0.164 4.479 4.640 0.005 0.000 0.232 45 D C -0.590 175.640 176.300 -0.117 0.000 1.137 45 D CA 0.955 54.898 54.000 -0.095 0.000 0.718 45 D CB -0.694 40.068 40.800 -0.064 0.000 1.084 45 D HN 0.402 nan 8.370 nan 0.000 0.432 46 Q N 1.025 120.725 119.800 -0.165 0.000 2.296 46 Q HA 0.268 4.611 4.340 0.005 0.000 0.263 46 Q C -0.230 175.667 176.000 -0.172 0.000 1.026 46 Q CA -0.196 55.493 55.803 -0.190 0.000 0.912 46 Q CB 0.883 29.422 28.738 -0.332 0.000 1.198 46 Q HN 0.173 nan 8.270 nan 0.000 0.407 47 E N 2.944 123.110 120.200 -0.056 0.000 2.376 47 E HA 0.368 4.720 4.350 0.005 0.000 0.266 47 E C -1.031 175.603 176.600 0.057 0.000 1.009 47 E CA -0.197 56.220 56.400 0.028 0.000 0.902 47 E CB 0.510 30.267 29.700 0.097 0.000 0.972 47 E HN 0.452 nan 8.360 nan 0.000 0.439 48 V N 1.898 121.865 119.914 0.089 0.000 3.159 48 V HA 0.546 4.669 4.120 0.005 0.000 0.308 48 V C -0.715 175.504 176.094 0.208 0.000 1.190 48 V CA -1.168 61.240 62.300 0.181 0.000 1.037 48 V CB 2.007 33.894 31.823 0.108 0.000 1.060 48 V HN 0.770 nan 8.190 nan 0.000 0.437 49 N N 1.557 120.404 118.700 0.246 0.000 2.422 49 N HA 0.537 5.279 4.740 0.005 0.000 0.266 49 N C -1.332 174.310 175.510 0.219 0.000 1.007 49 N CA -0.443 52.727 53.050 0.200 0.000 0.941 49 N CB 1.170 39.759 38.487 0.171 0.000 1.115 49 N HN 0.779 nan 8.380 nan 0.000 0.492 50 I N 3.723 124.411 120.570 0.197 0.000 2.436 50 I HA 0.305 4.477 4.170 0.005 0.000 0.289 50 I C -0.128 176.090 176.117 0.168 0.000 1.010 50 I CA -1.011 60.418 61.300 0.215 0.000 1.098 50 I CB 1.806 39.958 38.000 0.254 0.000 1.266 50 I HN 0.252 nan 8.210 nan 0.000 0.434 51 V N 2.522 122.520 119.914 0.140 0.000 3.040 51 V HA 0.582 4.704 4.120 0.005 0.000 0.312 51 V C -0.751 175.384 176.094 0.067 0.000 1.115 51 V CA -0.995 61.364 62.300 0.098 0.000 0.998 51 V CB 2.044 33.903 31.823 0.060 0.000 1.042 51 V HN 0.769 nan 8.190 nan 0.000 0.433 52 K N 2.153 122.567 120.400 0.024 0.000 2.263 52 K HA 0.568 4.890 4.320 0.005 0.000 0.272 52 K C 0.220 176.714 176.600 -0.177 0.000 1.033 52 K CA -0.665 55.520 56.287 -0.171 0.000 0.884 52 K CB 1.419 33.840 32.500 -0.132 0.000 1.107 52 K HN 0.852 nan 8.250 nan 0.000 0.460 53 L N 2.245 123.332 121.223 -0.226 0.000 2.131 53 L HA 0.023 4.366 4.340 0.005 0.000 0.206 53 L C 1.270 178.055 176.870 -0.142 0.000 1.087 53 L CA 0.744 55.499 54.840 -0.142 0.000 0.767 53 L CB 0.009 41.996 42.059 -0.120 0.000 0.917 53 L HN 0.749 nan 8.230 nan 0.000 0.441 54 T N -2.052 112.378 114.554 -0.207 0.000 2.658 54 T HA 0.115 4.468 4.350 0.005 0.000 0.305 54 T C -1.483 173.090 174.700 -0.211 0.000 1.551 54 T CA -0.822 61.183 62.100 -0.158 0.000 0.985 54 T CB 1.175 69.980 68.868 -0.104 0.000 1.731 54 T HN -0.033 nan 8.240 nan 0.000 0.486 55 K N 0.684 121.006 120.400 -0.129 0.000 2.466 55 K HA 0.327 4.650 4.320 0.005 0.000 0.278 55 K C 1.157 177.685 176.600 -0.121 0.000 1.048 55 K CA 1.555 57.779 56.287 -0.105 0.000 1.088 55 K CB -0.569 31.906 32.500 -0.041 0.000 0.884 55 K HN 1.079 nan 8.250 nan 0.000 0.478 56 G N 2.167 110.884 108.800 -0.138 0.000 2.162 56 G HA2 -0.232 3.731 3.960 0.005 0.000 0.260 56 G HA3 -0.232 3.731 3.960 0.005 0.000 0.260 56 G C -0.328 174.517 174.900 -0.092 0.000 0.976 56 G CA 0.206 45.297 45.100 -0.015 0.000 0.655 56 G HN 0.518 nan 8.290 nan 0.000 0.533 57 V N 0.271 119.948 119.914 -0.396 0.000 2.483 57 V HA 0.720 4.843 4.120 0.005 0.000 0.297 57 V C -0.520 175.227 176.094 -0.580 0.000 1.027 57 V CA -1.117 61.008 62.300 -0.290 0.000 0.855 57 V CB 1.314 33.038 31.823 -0.164 0.000 0.995 57 V HN 0.266 nan 8.190 nan 0.000 0.424 58 Y N 2.288 122.486 120.300 -0.171 0.000 2.570 58 Y HA 0.712 5.265 4.550 0.004 0.000 0.345 58 Y C 0.037 175.844 175.900 -0.155 0.000 1.014 58 Y CA -1.022 56.872 58.100 -0.343 0.000 1.063 58 Y CB 2.206 40.016 38.460 -1.083 0.000 1.272 58 Y HN 0.478 nan 8.280 nan 0.000 0.477 59 K N 1.336 121.772 120.400 0.059 0.000 2.443 59 K HA 0.757 5.079 4.320 0.005 0.000 0.252 59 K C -2.230 174.508 176.600 0.230 0.000 0.933 59 K CA -0.613 55.753 56.287 0.132 0.000 0.792 59 K CB 1.673 34.217 32.500 0.074 0.000 1.185 59 K HN 0.526 nan 8.250 nan 0.000 0.425 60 V N 2.742 122.867 119.914 0.353 0.000 2.443 60 V HA 0.448 4.571 4.120 0.005 0.000 0.293 60 V C -0.923 175.469 176.094 0.496 0.000 1.021 60 V CA -0.713 61.870 62.300 0.472 0.000 0.848 60 V CB 1.606 33.823 31.823 0.657 0.000 0.998 60 V HN 0.808 nan 8.190 nan 0.000 0.424 61 S N 3.983 119.960 115.700 0.462 0.000 2.548 61 S HA 0.899 5.372 4.470 0.005 0.000 0.286 61 S C -1.201 173.705 174.600 0.510 0.000 1.098 61 S CA -0.801 57.604 58.200 0.341 0.000 0.930 61 S CB 2.076 65.375 63.200 0.165 0.000 1.070 61 S HN 0.969 nan 8.310 nan 0.000 0.480 62 W N -0.200 121.168 121.300 0.112 0.000 3.057 62 W HA 0.697 5.360 4.660 0.005 0.000 0.328 62 W C -1.448 175.127 176.519 0.093 0.000 1.232 62 W CA -0.712 56.696 57.345 0.105 0.000 1.187 62 W CB 0.668 30.204 29.460 0.128 0.000 1.417 62 W HN 0.574 nan 8.180 nan 0.000 0.569 63 T N 1.261 115.975 114.554 0.267 0.000 2.912 63 T HA 0.514 4.866 4.350 0.005 0.000 0.288 63 T C -0.853 174.039 174.700 0.319 0.000 1.030 63 T CA -0.372 61.816 62.100 0.147 0.000 1.020 63 T CB 1.297 70.221 68.868 0.094 0.000 1.056 63 T HN 0.548 nan 8.240 nan 0.000 0.480 64 E N 2.974 123.323 120.200 0.249 0.000 2.232 64 E HA 0.300 4.652 4.350 0.005 0.000 0.264 64 E C -1.754 174.971 176.600 0.208 0.000 0.973 64 E CA -2.258 54.322 56.400 0.299 0.000 0.849 64 E CB 1.483 31.374 29.700 0.318 0.000 1.198 64 E HN 0.341 nan 8.360 nan 0.000 0.407 65 P HA -0.143 nan 4.420 nan 0.000 0.222 65 P C 1.161 178.588 177.300 0.211 0.000 1.147 65 P CA 1.342 64.534 63.100 0.153 0.000 0.790 65 P CB -0.028 31.738 31.700 0.108 0.000 0.780 66 T N -5.587 109.125 114.554 0.264 0.000 3.085 66 T HA 0.245 4.598 4.350 0.005 0.000 0.263 66 T C 1.658 176.598 174.700 0.400 0.000 1.127 66 T CA 0.822 63.170 62.100 0.414 0.000 1.103 66 T CB -0.679 68.362 68.868 0.288 0.000 0.921 66 T HN 0.233 nan 8.240 nan 0.000 0.510 67 G N 0.650 109.597 108.800 0.245 0.000 2.213 67 G HA2 -0.227 3.736 3.960 0.005 0.000 0.226 67 G HA3 -0.227 3.736 3.960 0.005 0.000 0.226 67 G C 0.257 175.218 174.900 0.101 0.000 0.992 67 G CA -0.025 45.185 45.100 0.184 0.000 0.632 67 G HN 0.686 nan 8.290 nan 0.000 0.511 68 T N 2.455 117.055 114.554 0.077 0.000 2.928 68 T HA 0.451 4.803 4.350 0.005 0.000 0.305 68 T C -0.286 174.376 174.700 -0.064 0.000 1.035 68 T CA 0.464 62.549 62.100 -0.024 0.000 1.145 68 T CB 1.128 69.957 68.868 -0.065 0.000 0.963 68 T HN 0.258 nan 8.240 nan 0.000 0.545 69 D N 1.813 122.163 120.400 -0.083 0.000 2.185 69 D HA 0.584 5.227 4.640 0.005 0.000 0.247 69 D C -0.610 175.589 176.300 -0.169 0.000 1.027 69 D CA -0.306 53.628 54.000 -0.110 0.000 0.861 69 D CB 1.901 42.648 40.800 -0.089 0.000 1.202 69 D HN 0.191 nan 8.370 nan 0.000 0.453 70 V N 0.671 120.324 119.914 -0.434 0.000 2.760 70 V HA 0.553 4.676 4.120 0.005 0.000 0.309 70 V C -0.442 175.393 176.094 -0.432 0.000 1.077 70 V CA -0.700 61.225 62.300 -0.624 0.000 0.910 70 V CB 2.115 33.087 31.823 -1.420 0.000 1.008 70 V HN 0.506 nan 8.190 nan 0.000 0.424 71 S N 4.857 120.425 115.700 -0.220 0.000 2.779 71 S HA 0.731 5.204 4.470 0.005 0.000 0.293 71 S C -1.055 173.498 174.600 -0.079 0.000 1.150 71 S CA -0.461 57.694 58.200 -0.074 0.000 1.057 71 S CB 0.437 63.660 63.200 0.039 0.000 1.021 71 S HN 0.582 nan 8.310 nan 0.000 0.485 72 L N 4.249 125.468 121.223 -0.006 0.000 2.325 72 L HA 0.616 4.958 4.340 0.005 0.000 0.278 72 L C -0.235 176.592 176.870 -0.072 0.000 1.023 72 L CA -0.922 53.861 54.840 -0.095 0.000 0.811 72 L CB 1.666 43.716 42.059 -0.015 0.000 1.249 72 L HN 0.553 nan 8.230 nan 0.000 0.431 73 N N 1.503 120.062 118.700 -0.234 0.000 2.321 73 N HA 0.639 5.382 4.740 0.005 0.000 0.299 73 N C -1.477 173.829 175.510 -0.340 0.000 1.048 73 N CA -0.377 52.592 53.050 -0.136 0.000 0.836 73 N CB 1.785 40.231 38.487 -0.069 0.000 1.269 73 N HN 0.272 nan 8.380 nan 0.000 0.486 74 F N 1.235 121.233 119.950 0.080 0.000 2.482 74 F HA 0.499 5.029 4.527 0.005 0.000 0.331 74 F C -0.305 175.591 175.800 0.160 0.000 1.115 74 F CA -0.780 57.308 58.000 0.145 0.000 0.955 74 F CB 1.527 40.714 39.000 0.312 0.000 1.136 74 F HN 0.191 nan 8.300 nan 0.000 0.452 75 M N 5.327 125.107 119.600 0.299 0.000 2.386 75 M HA 0.326 4.809 4.480 0.005 0.000 0.245 75 M C -2.081 174.364 176.300 0.241 0.000 0.982 75 M CA -1.794 53.641 55.300 0.224 0.000 0.860 75 M CB 0.824 33.504 32.600 0.133 0.000 1.371 75 M HN 0.119 nan 8.290 nan 0.000 0.425 76 P HA -0.175 nan 4.420 nan 0.000 0.216 76 P C 1.180 178.580 177.300 0.167 0.000 1.150 76 P CA 1.210 64.461 63.100 0.253 0.000 0.837 76 P CB 0.315 32.179 31.700 0.274 0.000 0.786 77 E N 0.126 120.417 120.200 0.152 0.000 2.268 77 E HA -0.169 4.183 4.350 0.005 0.000 0.195 77 E C 1.173 177.820 176.600 0.078 0.000 0.995 77 E CA 0.821 57.282 56.400 0.102 0.000 0.836 77 E CB -0.154 29.599 29.700 0.088 0.000 0.763 77 E HN 0.332 nan 8.360 nan 0.000 0.491 78 E N 0.186 120.436 120.200 0.083 0.000 2.474 78 E HA 0.055 4.408 4.350 0.005 0.000 0.195 78 E C -0.423 176.215 176.600 0.064 0.000 1.039 78 E CA -0.115 56.320 56.400 0.058 0.000 0.881 78 E CB 0.385 30.111 29.700 0.043 0.000 0.970 78 E HN 0.097 nan 8.360 nan 0.000 0.486 79 K N 1.494 121.949 120.400 0.092 0.000 3.156 79 K HA -0.197 4.125 4.320 0.005 0.000 0.266 79 K C -0.383 176.275 176.600 0.097 0.000 0.966 79 K CA 0.590 56.938 56.287 0.101 0.000 0.719 79 K CB -0.903 31.642 32.500 0.075 0.000 1.333 79 K HN 0.073 nan 8.250 nan 0.000 0.468 80 R N 0.024 120.590 120.500 0.112 0.000 2.795 80 R HA 0.603 4.946 4.340 0.005 0.000 0.275 80 R C -0.081 176.275 176.300 0.094 0.000 0.981 80 R CA -0.873 55.284 56.100 0.096 0.000 0.917 80 R CB 1.587 31.934 30.300 0.077 0.000 1.202 80 R HN 0.237 nan 8.270 nan 0.000 0.469 81 M N -0.543 119.061 119.600 0.008 0.000 2.593 81 M HA 0.513 4.996 4.480 0.005 0.000 0.290 81 M C -1.019 175.198 176.300 -0.138 0.000 1.244 81 M CA -0.586 54.579 55.300 -0.224 0.000 0.857 81 M CB 2.296 34.469 32.600 -0.713 0.000 1.738 81 M HN 0.438 nan 8.290 nan 0.000 0.461 82 H N -0.219 118.613 119.070 -0.396 0.000 2.667 82 H HA 0.788 5.346 4.556 0.004 0.000 0.353 82 H C -1.695 173.357 175.328 -0.461 0.000 1.072 82 H CA -0.431 55.306 56.048 -0.519 0.000 1.214 82 H CB 1.883 31.198 29.762 -0.744 0.000 1.600 82 H HN 1.122 nan 8.280 nan 0.000 0.527 83 G N 2.681 111.007 108.800 -0.790 0.000 2.482 83 G HA2 0.516 4.478 3.960 0.005 0.000 0.317 83 G HA3 0.516 4.478 3.960 0.005 0.000 0.317 83 G C -1.376 173.212 174.900 -0.521 0.000 1.241 83 G CA -0.458 44.354 45.100 -0.479 0.000 0.967 83 G HN 0.423 nan 8.290 nan 0.000 0.482 84 V N 2.453 122.164 119.914 -0.338 0.000 2.487 84 V HA 0.508 4.630 4.120 0.005 0.000 0.298 84 V C -0.349 175.429 176.094 -0.528 0.000 1.028 84 V CA -0.569 61.475 62.300 -0.426 0.000 0.860 84 V CB 1.527 33.122 31.823 -0.380 0.000 0.991 84 V HN 0.633 nan 8.190 nan 0.000 0.427 85 I N 4.556 124.757 120.570 -0.616 0.000 2.465 85 I HA 0.486 4.659 4.170 0.005 0.000 0.291 85 I C -1.234 174.426 176.117 -0.761 0.000 1.014 85 I CA -0.354 60.547 61.300 -0.664 0.000 1.093 85 I CB 1.974 39.544 38.000 -0.717 0.000 1.267 85 I HN 0.447 nan 8.210 nan 0.000 0.431 86 F N 5.893 125.601 119.950 -0.404 0.000 2.293 86 F HA 0.422 4.952 4.527 0.005 0.000 0.370 86 F C -0.256 175.407 175.800 -0.228 0.000 1.090 86 F CA -0.500 57.374 58.000 -0.211 0.000 1.133 86 F CB 0.319 39.246 39.000 -0.123 0.000 1.360 86 F HN 0.180 nan 8.300 nan 0.000 0.489 87 F N 4.059 124.075 119.950 0.111 0.000 2.404 87 F HA 0.440 4.970 4.527 0.005 0.000 0.345 87 F C -1.955 173.872 175.800 0.046 0.000 1.110 87 F CA -2.856 55.161 58.000 0.028 0.000 1.130 87 F CB 0.563 39.558 39.000 -0.008 0.000 1.129 87 F HN 0.243 nan 8.300 nan 0.000 0.500 88 P HA -0.019 nan 4.420 nan 0.000 0.267 88 P C 0.537 177.889 177.300 0.085 0.000 1.200 88 P CA -0.166 62.960 63.100 0.043 0.000 0.772 88 P CB 0.759 32.430 31.700 -0.048 0.000 0.855 89 K N 3.983 124.503 120.400 0.200 0.000 2.089 89 K HA -0.180 4.143 4.320 0.005 0.000 0.210 89 K C 1.666 178.395 176.600 0.214 0.000 1.048 89 K CA 2.080 58.553 56.287 0.311 0.000 0.926 89 K CB -0.931 31.749 32.500 0.301 0.000 0.714 89 K HN 0.672 nan 8.250 nan 0.000 0.448 90 W N -0.260 121.115 121.300 0.124 0.000 2.425 90 W HA -0.067 4.596 4.660 0.004 0.000 0.277 90 W C 1.252 177.775 176.519 0.007 0.000 1.231 90 W CA 0.687 58.065 57.345 0.055 0.000 1.248 90 W CB -0.778 28.763 29.460 0.136 0.000 1.117 90 W HN -0.097 nan 8.180 nan 0.000 0.568 91 V N 1.559 121.023 119.914 -0.750 0.000 2.548 91 V HA -0.295 3.828 4.120 0.005 0.000 0.249 91 V C 2.812 178.636 176.094 -0.450 0.000 1.055 91 V CA 2.308 64.143 62.300 -0.776 0.000 1.065 91 V CB -1.300 30.085 31.823 -0.730 0.000 0.681 91 V HN 0.341 nan 8.190 nan 0.000 0.462 92 H N 0.375 119.161 119.070 -0.474 0.000 2.387 92 H HA -0.116 4.442 4.556 0.003 0.000 0.299 92 H C 2.112 177.229 175.328 -0.351 0.000 1.090 92 H CA 1.589 57.306 56.048 -0.552 0.000 1.332 92 H CB 0.444 29.687 29.762 -0.866 0.000 1.386 92 H HN 0.408 nan 8.280 nan 0.000 0.516 93 E N 0.371 120.439 120.200 -0.220 0.000 2.250 93 E HA 0.025 4.378 4.350 0.005 0.000 0.192 93 E C 0.626 177.122 176.600 -0.173 0.000 0.986 93 E CA 0.381 56.671 56.400 -0.183 0.000 0.849 93 E CB 0.436 30.114 29.700 -0.036 0.000 0.797 93 E HN 0.298 nan 8.360 nan 0.000 0.482 94 R N 0.799 121.223 120.500 -0.125 0.000 2.795 94 R HA 0.190 4.532 4.340 0.005 0.000 0.320 94 R C -1.992 174.270 176.300 -0.064 0.000 1.223 94 R CA -1.388 54.670 56.100 -0.070 0.000 1.305 94 R CB 0.635 30.928 30.300 -0.011 0.000 1.318 94 R HN 0.031 nan 8.270 nan 0.000 0.636 95 P HA -0.196 nan 4.420 nan 0.000 0.218 95 P C 0.714 177.956 177.300 -0.097 0.000 1.148 95 P CA 1.279 64.266 63.100 -0.189 0.000 0.822 95 P CB 0.211 31.759 31.700 -0.253 0.000 0.784 96 D N 0.508 120.861 120.400 -0.078 0.000 2.182 96 D HA -0.180 4.463 4.640 0.005 0.000 0.201 96 D C 2.033 178.324 176.300 -0.014 0.000 0.986 96 D CA 0.901 54.870 54.000 -0.053 0.000 0.847 96 D CB -1.047 39.721 40.800 -0.054 0.000 0.942 96 D HN 0.254 nan 8.370 nan 0.000 0.467 97 I N 1.479 122.079 120.570 0.049 0.000 2.286 97 I HA -0.223 3.950 4.170 0.005 0.000 0.248 97 I C 2.575 178.748 176.117 0.094 0.000 1.115 97 I CA 1.763 63.129 61.300 0.111 0.000 1.392 97 I CB -0.484 37.700 38.000 0.306 0.000 1.065 97 I HN 0.182 nan 8.210 nan 0.000 0.418 98 T N -1.892 112.716 114.554 0.090 0.000 3.113 98 T HA 0.104 4.457 4.350 0.005 0.000 0.256 98 T C 0.709 175.427 174.700 0.029 0.000 1.131 98 T CA -0.006 62.141 62.100 0.078 0.000 1.074 98 T CB -0.479 68.427 68.868 0.063 0.000 0.944 98 T HN 0.007 nan 8.240 nan 0.000 0.516 99 V N 3.616 123.526 119.914 -0.006 0.000 2.338 99 V HA 0.497 4.620 4.120 0.005 0.000 0.255 99 V C 0.617 176.701 176.094 -0.016 0.000 1.082 99 V CA -0.689 61.607 62.300 -0.007 0.000 0.951 99 V CB -1.410 30.393 31.823 -0.032 0.000 1.102 99 V HN 0.923 nan 8.190 nan 0.000 0.489 100 C N 3.236 122.552 119.300 0.026 0.000 3.165 100 C HA 0.376 4.839 4.460 0.005 0.000 0.345 100 C C -0.828 174.205 174.990 0.071 0.000 1.367 100 C CA -1.284 57.758 59.018 0.040 0.000 1.205 100 C CB 1.001 28.631 27.740 -0.183 0.000 1.447 100 C HN 0.630 nan 8.230 nan 0.000 0.451 101 Y N 2.222 122.463 120.300 -0.098 0.000 2.674 101 Y HA 0.269 4.822 4.550 0.004 0.000 0.354 101 Y C 1.633 177.340 175.900 -0.322 0.000 1.089 101 Y CA 0.660 58.360 58.100 -0.666 0.000 1.444 101 Y CB 0.261 38.366 38.460 -0.592 0.000 1.187 101 Y HN 0.930 nan 8.280 nan 0.000 0.523 102 Q N 3.625 123.128 119.800 -0.494 0.000 2.152 102 Q HA -0.277 4.065 4.340 0.005 0.000 0.206 102 Q C 1.030 176.744 176.000 -0.478 0.000 0.985 102 Q CA 2.313 57.922 55.803 -0.323 0.000 0.863 102 Q CB 0.161 28.756 28.738 -0.239 0.000 0.904 102 Q HN 0.811 nan 8.270 nan 0.000 0.422 103 N N 0.752 118.845 118.700 -1.011 0.000 2.272 103 N HA -0.129 4.614 4.740 0.005 0.000 0.185 103 N C 0.620 175.751 175.510 -0.633 0.000 1.014 103 N CA 1.427 53.965 53.050 -0.854 0.000 0.870 103 N CB -0.069 37.774 38.487 -1.074 0.000 0.975 103 N HN 0.279 nan 8.380 nan 0.000 0.433 104 D N -1.397 118.598 120.400 -0.675 0.000 2.355 104 D HA 0.011 4.653 4.640 0.005 0.000 0.218 104 D C -0.159 175.686 176.300 -0.757 0.000 1.004 104 D CA 0.599 54.262 54.000 -0.560 0.000 0.880 104 D CB 0.156 40.673 40.800 -0.471 0.000 0.911 104 D HN 0.387 nan 8.370 nan 0.000 0.528 105 Y N -0.374 119.812 120.300 -0.190 0.000 2.712 105 Y HA 0.206 4.759 4.550 0.005 0.000 0.250 105 Y C 1.492 177.341 175.900 -0.086 0.000 1.101 105 Y CA -0.501 57.537 58.100 -0.104 0.000 1.118 105 Y CB 0.429 38.848 38.460 -0.068 0.000 1.203 105 Y HN -0.166 nan 8.280 nan 0.000 0.587 106 I N 0.026 120.577 120.570 -0.031 0.000 2.208 106 I HA -0.274 3.898 4.170 0.005 0.000 0.245 106 I C 1.508 177.632 176.117 0.012 0.000 1.097 106 I CA 1.513 62.803 61.300 -0.017 0.000 1.363 106 I CB -0.539 37.426 38.000 -0.059 0.000 1.051 106 I HN 0.325 nan 8.210 nan 0.000 0.413 107 D N 0.711 121.108 120.400 -0.005 0.000 2.123 107 D HA -0.184 4.459 4.640 0.005 0.000 0.196 107 D C 2.166 178.473 176.300 0.012 0.000 0.992 107 D CA 0.921 54.918 54.000 -0.004 0.000 0.833 107 D CB -0.366 40.423 40.800 -0.018 0.000 0.954 107 D HN 0.206 nan 8.370 nan 0.000 0.455 108 L N 0.323 121.582 121.223 0.059 0.000 2.046 108 L HA -0.137 4.205 4.340 0.005 0.000 0.208 108 L C 2.015 178.907 176.870 0.037 0.000 1.077 108 L CA 1.444 56.320 54.840 0.060 0.000 0.747 108 L CB -0.386 41.756 42.059 0.139 0.000 0.896 108 L HN -0.079 nan 8.230 nan 0.000 0.432 109 M N -0.565 119.090 119.600 0.091 0.000 2.117 109 M HA -0.194 4.289 4.480 0.005 0.000 0.262 109 M C 2.214 178.559 176.300 0.076 0.000 1.065 109 M CA 1.665 57.056 55.300 0.152 0.000 1.114 109 M CB -1.128 31.584 32.600 0.187 0.000 1.361 109 M HN 0.272 nan 8.290 nan 0.000 0.408 110 K N -0.065 120.354 120.400 0.031 0.000 2.103 110 K HA -0.099 4.224 4.320 0.005 0.000 0.204 110 K C 1.965 178.511 176.600 -0.090 0.000 1.052 110 K CA 0.921 57.206 56.287 -0.004 0.000 0.945 110 K CB -0.068 32.434 32.500 0.004 0.000 0.722 110 K HN 0.418 nan 8.250 nan 0.000 0.443 111 E N 0.629 120.760 120.200 -0.115 0.000 2.058 111 E HA -0.161 4.191 4.350 0.005 0.000 0.194 111 E C 2.107 178.491 176.600 -0.359 0.000 0.997 111 E CA 1.446 57.732 56.400 -0.191 0.000 0.801 111 E CB 0.020 29.628 29.700 -0.153 0.000 0.746 111 E HN 0.137 nan 8.360 nan 0.000 0.450 112 S N 0.685 116.130 115.700 -0.425 0.000 2.368 112 S HA -0.201 4.271 4.470 0.005 0.000 0.225 112 S C 1.906 175.864 174.600 -1.070 0.000 1.030 112 S CA 1.577 59.287 58.200 -0.817 0.000 0.999 112 S CB -0.312 62.389 63.200 -0.831 0.000 0.844 112 S HN 0.334 nan 8.310 nan 0.000 0.459 113 R N 1.159 121.270 120.500 -0.649 0.000 2.189 113 R HA 0.058 4.401 4.340 0.005 0.000 0.223 113 R C 1.361 177.520 176.300 -0.235 0.000 1.092 113 R CA 1.140 57.046 56.100 -0.323 0.000 0.989 113 R CB -0.242 30.180 30.300 0.204 0.000 0.876 113 R HN 0.279 nan 8.270 nan 0.000 0.457 114 E N 1.400 121.440 120.200 -0.266 0.000 2.190 114 E HA -0.073 4.280 4.350 0.005 0.000 0.191 114 E C 1.571 178.020 176.600 -0.252 0.000 0.978 114 E CA 0.747 57.035 56.400 -0.187 0.000 0.839 114 E CB 0.079 29.695 29.700 -0.140 0.000 0.787 114 E HN 0.426 nan 8.360 nan 0.000 0.473 115 K N -0.198 119.932 120.400 -0.450 0.000 2.116 115 K HA -0.050 4.273 4.320 0.005 0.000 0.203 115 K C 0.235 176.562 176.600 -0.455 0.000 1.052 115 K CA 0.659 56.627 56.287 -0.532 0.000 0.952 115 K CB 0.186 32.193 32.500 -0.823 0.000 0.729 115 K HN -0.111 nan 8.250 nan 0.000 0.446 116 Y N 1.435 121.578 120.300 -0.262 0.000 2.565 116 Y HA 0.263 4.817 4.550 0.006 0.000 0.325 116 Y C 0.302 176.191 175.900 -0.018 0.000 1.221 116 Y CA -1.505 56.508 58.100 -0.146 0.000 1.316 116 Y CB 0.327 38.675 38.460 -0.186 0.000 1.404 116 Y HN -0.116 nan 8.280 nan 0.000 0.527 117 E N 0.044 120.430 120.200 0.310 0.000 2.360 117 E HA 0.110 4.463 4.350 0.005 0.000 0.269 117 E C 0.178 176.947 176.600 0.282 0.000 1.022 117 E CA 0.251 56.798 56.400 0.245 0.000 0.887 117 E CB 1.111 30.948 29.700 0.228 0.000 0.990 117 E HN 0.689 nan 8.360 nan 0.000 0.426 118 T N 2.041 116.648 114.554 0.088 0.000 3.010 118 T HA 0.035 4.388 4.350 0.005 0.000 0.252 118 T C -0.024 174.474 174.700 -0.338 0.000 1.047 118 T CA 0.775 62.770 62.100 -0.175 0.000 1.140 118 T CB 0.030 68.547 68.868 -0.584 0.000 0.885 118 T HN 0.318 nan 8.240 nan 0.000 0.464 119 Y N 1.508 121.908 120.300 0.166 0.000 2.487 119 Y HA 0.511 5.064 4.550 0.004 0.000 0.337 119 Y C -2.299 173.657 175.900 0.093 0.000 1.076 119 Y CA -3.297 54.867 58.100 0.107 0.000 1.115 119 Y CB 0.537 39.039 38.460 0.069 0.000 1.235 119 Y HN -0.087 nan 8.280 nan 0.000 0.468 120 P HA 0.197 nan 4.420 nan 0.000 0.277 120 P C -0.946 176.388 177.300 0.057 0.000 1.240 120 P CA -0.573 62.605 63.100 0.131 0.000 0.798 120 P CB 1.274 32.944 31.700 -0.051 0.000 0.979 121 K N 1.514 121.981 120.400 0.113 0.000 2.107 121 K HA 0.270 4.592 4.320 0.005 0.000 0.251 121 K C -0.455 176.119 176.600 -0.044 0.000 1.012 121 K CA -0.268 56.100 56.287 0.137 0.000 0.920 121 K CB 0.426 33.060 32.500 0.223 0.000 1.033 121 K HN 0.467 nan 8.250 nan 0.000 0.478 122 Y N 0.267 120.629 120.300 0.102 0.000 2.334 122 Y HA 0.189 4.740 4.550 0.002 0.000 0.336 122 Y C -0.142 175.804 175.900 0.078 0.000 0.960 122 Y CA -0.947 57.186 58.100 0.055 0.000 1.164 122 Y CB 1.481 39.943 38.460 0.003 0.000 1.155 122 Y HN 0.100 nan 8.280 nan 0.000 0.478 123 V N 5.439 125.402 119.914 0.082 0.000 2.385 123 V HA 0.262 4.385 4.120 0.005 0.000 0.269 123 V C -0.314 175.715 176.094 -0.108 0.000 1.043 123 V CA -0.690 61.546 62.300 -0.106 0.000 0.906 123 V CB 0.951 32.715 31.823 -0.097 0.000 0.995 123 V HN 0.487 nan 8.190 nan 0.000 0.467 124 V N 8.381 128.187 119.914 -0.180 0.000 2.305 124 V HA 0.393 4.515 4.120 0.005 0.000 0.275 124 V C -2.419 173.540 176.094 -0.224 0.000 1.020 124 V CA -1.435 60.802 62.300 -0.105 0.000 0.811 124 V CB 1.658 33.520 31.823 0.065 0.000 1.031 124 V HN 0.746 nan 8.190 nan 0.000 0.439 125 P HA 0.646 nan 4.420 nan 0.000 0.303 125 P C -0.901 176.234 177.300 -0.275 0.000 1.350 125 P CA -0.565 62.378 63.100 -0.261 0.000 0.880 125 P CB 2.008 33.653 31.700 -0.091 0.000 1.018 126 E N 2.171 122.047 120.200 -0.540 0.000 2.363 126 E HA 0.403 4.756 4.350 0.005 0.000 0.281 126 E C -1.221 175.114 176.600 -0.441 0.000 0.953 126 E CA -0.616 55.607 56.400 -0.296 0.000 0.778 126 E CB 1.335 31.003 29.700 -0.053 0.000 1.220 126 E HN 0.110 nan 8.360 nan 0.000 0.431 127 F N 1.529 121.438 119.950 -0.070 0.000 2.406 127 F HA 0.624 5.153 4.527 0.004 0.000 0.327 127 F C 0.744 176.465 175.800 -0.131 0.000 1.153 127 F CA 0.341 58.305 58.000 -0.061 0.000 1.218 127 F CB 1.460 40.478 39.000 0.030 0.000 1.215 127 F HN 0.466 nan 8.300 nan 0.000 0.570 128 A N 1.304 124.109 122.820 -0.025 0.000 2.539 128 A HA 0.542 4.865 4.320 0.005 0.000 0.296 128 A C -1.581 175.974 177.584 -0.048 0.000 1.073 128 A CA -0.935 50.980 52.037 -0.203 0.000 0.700 128 A CB 1.111 19.726 19.000 -0.642 0.000 1.296 128 A HN 0.558 nan 8.150 nan 0.000 0.405 129 D N 1.142 121.533 120.400 -0.015 0.000 2.256 129 D HA 0.367 5.010 4.640 0.005 0.000 0.250 129 D C -0.184 176.177 176.300 0.102 0.000 1.093 129 D CA 0.387 54.411 54.000 0.040 0.000 0.882 129 D CB 1.161 41.983 40.800 0.036 0.000 1.185 129 D HN 0.418 nan 8.370 nan 0.000 0.437 130 I N 1.750 122.399 120.570 0.132 0.000 2.379 130 I HA -0.008 4.165 4.170 0.005 0.000 0.290 130 I C 1.554 177.759 176.117 0.147 0.000 1.063 130 I CA 0.116 61.533 61.300 0.195 0.000 1.351 130 I CB 0.580 38.708 38.000 0.212 0.000 1.410 130 I HN 0.378 nan 8.210 nan 0.000 0.505 131 T N 2.386 117.037 114.554 0.161 0.000 3.044 131 T HA 0.153 4.506 4.350 0.005 0.000 0.260 131 T C -0.216 174.593 174.700 0.182 0.000 1.019 131 T CA -0.149 62.029 62.100 0.130 0.000 0.921 131 T CB -0.041 68.887 68.868 0.100 0.000 1.053 131 T HN 0.434 nan 8.240 nan 0.000 0.533 132 Y N 0.273 120.592 120.300 0.032 0.000 2.442 132 Y HA 0.651 5.203 4.550 0.004 0.000 0.330 132 Y C -2.183 173.728 175.900 0.017 0.000 1.100 132 Y CA -2.123 55.972 58.100 -0.008 0.000 1.034 132 Y CB 1.648 40.057 38.460 -0.085 0.000 1.285 132 Y HN 0.266 nan 8.280 nan 0.000 0.440 133 I N 6.260 126.471 120.570 -0.598 0.000 2.627 133 I HA 0.446 4.618 4.170 0.005 0.000 0.288 133 I C -2.327 173.514 176.117 -0.460 0.000 1.202 133 I CA -0.295 60.764 61.300 -0.401 0.000 1.050 133 I CB 1.295 39.230 38.000 -0.109 0.000 1.264 133 I HN 0.909 nan 8.210 nan 0.000 0.429 134 H N 4.967 123.764 119.070 -0.455 0.000 2.966 134 H HA 0.383 4.942 4.556 0.004 0.000 0.347 134 H C -1.696 173.599 175.328 -0.055 0.000 1.048 134 H CA -0.543 55.350 56.048 -0.258 0.000 1.295 134 H CB 1.206 30.796 29.762 -0.286 0.000 1.744 134 H HN 0.678 nan 8.280 nan 0.000 0.513 135 H N 3.765 122.534 119.070 -0.502 0.000 3.015 135 H HA 0.435 4.993 4.556 0.005 0.000 0.268 135 H C 0.403 175.338 175.328 -0.655 0.000 1.113 135 H CA 0.630 56.423 56.048 -0.425 0.000 1.479 135 H CB 0.726 30.344 29.762 -0.240 0.000 1.493 135 H HN 0.727 nan 8.280 nan 0.000 0.486 136 A N 3.863 126.373 122.820 -0.517 0.000 2.267 136 A HA 0.431 4.753 4.320 0.005 0.000 0.213 136 A C 1.222 178.728 177.584 -0.130 0.000 1.192 136 A CA 0.484 52.349 52.037 -0.288 0.000 0.851 136 A CB -0.395 18.468 19.000 -0.229 0.000 0.881 136 A HN 1.083 nan 8.150 nan 0.000 0.494 137 G N -1.618 107.090 108.800 -0.153 0.000 2.756 137 G HA2 0.036 3.999 3.960 0.005 0.000 0.678 137 G HA3 0.036 3.999 3.960 0.005 0.000 0.678 137 G C -0.528 174.391 174.900 0.032 0.000 1.349 137 G CA -0.474 44.643 45.100 0.029 0.000 0.847 137 G HN 0.838 nan 8.290 nan 0.000 0.548 138 V N 1.570 121.517 119.914 0.054 0.000 2.539 138 V HA 0.562 4.685 4.120 0.005 0.000 0.292 138 V C 0.960 177.082 176.094 0.047 0.000 1.045 138 V CA 0.225 62.534 62.300 0.015 0.000 0.945 138 V CB 1.498 33.322 31.823 0.001 0.000 0.993 138 V HN 1.178 nan 8.190 nan 0.000 0.464 139 N N 1.978 120.690 118.700 0.021 0.000 2.735 139 N HA -0.166 4.577 4.740 0.005 0.000 0.248 139 N C -0.149 175.413 175.510 0.086 0.000 1.083 139 N CA 0.902 53.972 53.050 0.034 0.000 0.703 139 N CB -0.730 37.759 38.487 0.004 0.000 1.005 139 N HN 0.901 nan 8.380 nan 0.000 0.550 140 D N 1.174 121.679 120.400 0.175 0.000 2.380 140 D HA 0.109 4.752 4.640 0.005 0.000 0.230 140 D C 0.991 177.326 176.300 0.058 0.000 1.154 140 D CA -0.144 53.896 54.000 0.066 0.000 0.859 140 D CB 0.636 41.413 40.800 -0.039 0.000 1.045 140 D HN 0.033 nan 8.370 nan 0.000 0.495 141 E N 1.698 121.918 120.200 0.033 0.000 2.511 141 E HA -0.069 4.284 4.350 0.005 0.000 0.196 141 E C 1.545 178.139 176.600 -0.011 0.000 1.066 141 E CA 0.449 56.870 56.400 0.034 0.000 0.871 141 E CB 0.024 29.742 29.700 0.030 0.000 0.863 141 E HN 0.585 nan 8.360 nan 0.000 0.520 142 T N -2.108 112.408 114.554 -0.064 0.000 3.060 142 T HA 0.086 4.439 4.350 0.005 0.000 0.249 142 T C 1.768 176.372 174.700 -0.160 0.000 1.079 142 T CA -0.224 61.824 62.100 -0.087 0.000 1.013 142 T CB 0.029 68.853 68.868 -0.073 0.000 0.975 142 T HN -0.077 nan 8.240 nan 0.000 0.518 143 I N 1.523 121.924 120.570 -0.281 0.000 2.163 143 I HA 0.184 4.357 4.170 0.005 0.000 0.240 143 I C 1.245 177.171 176.117 -0.317 0.000 1.081 143 I CA 1.042 62.058 61.300 -0.473 0.000 1.353 143 I CB -0.610 36.745 38.000 -1.076 0.000 1.054 143 I HN 0.339 nan 8.210 nan 0.000 0.407 144 I N 0.936 121.406 120.570 -0.167 0.000 2.502 144 I HA 0.316 4.489 4.170 0.005 0.000 0.276 144 I C 0.220 176.369 176.117 0.054 0.000 1.057 144 I CA -0.114 61.164 61.300 -0.037 0.000 1.163 144 I CB 1.207 39.266 38.000 0.098 0.000 1.288 144 I HN 0.008 nan 8.210 nan 0.000 0.479 145 A N 5.460 128.239 122.820 -0.069 0.000 2.671 145 A HA 0.348 4.671 4.320 0.005 0.000 0.265 145 A C 0.185 177.665 177.584 -0.173 0.000 1.148 145 A CA -0.121 51.915 52.037 -0.002 0.000 0.977 145 A CB 0.402 19.390 19.000 -0.021 0.000 1.242 145 A HN 0.702 nan 8.150 nan 0.000 0.591 146 E N -1.192 118.628 120.200 -0.632 0.000 2.430 146 E HA 0.704 5.056 4.350 0.005 0.000 0.279 146 E C -0.328 175.303 176.600 -1.616 0.000 1.003 146 E CA -0.755 55.133 56.400 -0.854 0.000 0.801 146 E CB 1.153 30.635 29.700 -0.363 0.000 1.313 146 E HN 0.333 nan 8.360 nan 0.000 0.459 147 A N 1.849 123.912 122.820 -1.262 0.000 2.445 147 A HA 0.424 4.747 4.320 0.005 0.000 0.242 147 A C -2.015 175.149 177.584 -0.700 0.000 1.075 147 A CA -0.902 50.420 52.037 -1.191 0.000 0.777 147 A CB -0.448 18.358 19.000 -0.323 0.000 1.013 147 A HN 0.530 nan 8.150 nan 0.000 0.493 148 P HA 0.393 nan 4.420 nan 0.000 0.274 148 P C -1.265 175.900 177.300 -0.225 0.000 1.237 148 P CA 0.426 63.239 63.100 -0.478 0.000 0.793 148 P CB 0.385 31.764 31.700 -0.535 0.000 0.977 149 Y N -3.353 116.906 120.300 -0.069 0.000 2.625 149 Y HA 0.481 5.033 4.550 0.004 0.000 0.338 149 Y C -0.286 175.612 175.900 -0.003 0.000 1.123 149 Y CA -1.717 56.356 58.100 -0.046 0.000 1.046 149 Y CB 0.319 38.740 38.460 -0.065 0.000 1.299 149 Y HN 0.249 nan 8.280 nan 0.000 0.464 150 E N 0.761 121.101 120.200 0.234 0.000 2.480 150 E HA 0.352 4.705 4.350 0.005 0.000 0.258 150 E C 0.659 177.374 176.600 0.191 0.000 0.984 150 E CA 1.461 57.947 56.400 0.143 0.000 0.930 150 E CB 0.272 30.024 29.700 0.087 0.000 0.936 150 E HN 1.052 nan 8.360 nan 0.000 0.466 151 G N 3.169 112.018 108.800 0.082 0.000 2.213 151 G HA2 -0.371 3.592 3.960 0.005 0.000 0.236 151 G HA3 -0.371 3.592 3.960 0.005 0.000 0.236 151 G C 0.819 175.716 174.900 -0.005 0.000 0.991 151 G CA 0.384 45.520 45.100 0.060 0.000 0.629 151 G HN 0.610 nan 8.290 nan 0.000 0.517 152 M N 1.536 121.058 119.600 -0.130 0.000 2.117 152 M HA -0.084 4.398 4.480 0.005 0.000 0.262 152 M C 2.822 178.931 176.300 -0.319 0.000 1.065 152 M CA 3.004 58.094 55.300 -0.350 0.000 1.114 152 M CB -0.446 31.722 32.600 -0.720 0.000 1.361 152 M HN 0.581 nan 8.290 nan 0.000 0.408 153 T N -1.969 112.340 114.554 -0.408 0.000 2.788 153 T HA -0.162 4.190 4.350 0.005 0.000 0.268 153 T C 1.392 175.914 174.700 -0.297 0.000 1.044 153 T CA 1.586 63.414 62.100 -0.453 0.000 1.139 153 T CB -0.744 67.833 68.868 -0.484 0.000 0.867 153 T HN 0.392 nan 8.240 nan 0.000 0.454 154 D N 1.637 121.922 120.400 -0.191 0.000 2.117 154 D HA -0.077 4.565 4.640 0.005 0.000 0.197 154 D C 2.269 178.488 176.300 -0.135 0.000 0.987 154 D CA 1.293 55.215 54.000 -0.130 0.000 0.829 154 D CB -0.255 40.503 40.800 -0.069 0.000 0.961 154 D HN 0.644 nan 8.370 nan 0.000 0.460 155 E N 0.359 120.486 120.200 -0.121 0.000 2.077 155 E HA -0.129 4.224 4.350 0.005 0.000 0.193 155 E C 2.393 178.895 176.600 -0.164 0.000 0.989 155 E CA 0.462 56.803 56.400 -0.100 0.000 0.800 155 E CB -0.040 29.635 29.700 -0.042 0.000 0.746 155 E HN 0.313 nan 8.360 nan 0.000 0.452 156 I N 0.935 121.350 120.570 -0.258 0.000 2.163 156 I HA -0.304 3.869 4.170 0.005 0.000 0.243 156 I C 2.542 178.348 176.117 -0.518 0.000 1.085 156 I CA 1.300 62.368 61.300 -0.386 0.000 1.347 156 I CB -0.246 37.443 38.000 -0.518 0.000 1.044 156 I HN 0.044 nan 8.210 nan 0.000 0.408 157 R N 0.597 120.801 120.500 -0.492 0.000 2.092 157 R HA -0.080 4.263 4.340 0.005 0.000 0.231 157 R C 2.302 178.538 176.300 -0.107 0.000 1.119 157 R CA 1.422 57.336 56.100 -0.309 0.000 0.970 157 R CB -0.391 29.816 30.300 -0.155 0.000 0.864 157 R HN 0.366 nan 8.270 nan 0.000 0.440 158 A N 0.268 123.022 122.820 -0.110 0.000 2.067 158 A HA 0.045 4.367 4.320 0.005 0.000 0.217 158 A C 1.960 179.513 177.584 -0.053 0.000 1.156 158 A CA 1.285 53.287 52.037 -0.058 0.000 0.683 158 A CB -0.076 18.893 19.000 -0.051 0.000 0.808 158 A HN 0.424 nan 8.150 nan 0.000 0.455 159 G N -2.167 106.588 108.800 -0.075 0.000 3.159 159 G HA2 0.307 4.270 3.960 0.005 0.000 0.232 159 G HA3 0.307 4.270 3.960 0.005 0.000 0.232 159 G C 0.626 175.489 174.900 -0.062 0.000 1.116 159 G CA 0.175 45.240 45.100 -0.059 0.000 0.767 159 G HN 0.373 nan 8.290 nan 0.000 0.547 160 R N -0.659 119.804 120.500 -0.062 0.000 3.188 160 R HA -0.048 4.295 4.340 0.005 0.000 0.247 160 R C 0.209 176.457 176.300 -0.087 0.000 0.918 160 R CA 1.843 57.908 56.100 -0.058 0.000 0.629 160 R CB -2.145 28.062 30.300 -0.155 0.000 1.087 160 R HN 1.182 nan 8.270 nan 0.000 0.462 161 K N 0.000 120.406 120.400 0.010 0.000 2.780 161 K HA 0.000 4.323 4.320 0.005 0.000 0.191 161 K CA 0.000 56.335 56.287 0.081 0.000 0.838 161 K CB 0.000 32.518 32.500 0.030 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543