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 2ptf_1_A DATA FIRST_RESID 15 DATA SEQUENCE VEYTHFKDLQ ALEMERGRLY ETIVVTWDDS MVGNAAPIGV LCTGDDTVTL DATA SEQUENCE YLYQGTRTVE NVLNNGRFTV NVTLDPLIFT DSTLGDLEED MFSHYRDFLH DATA SEQUENCE LRGADAFFTA EVVSVKKLVK RDRXXESELH VVKARAGDVM RAESFRMALN DATA SEQUENCE RGIYAVIESL IAYTRAXXXX PLVLRERIAE MNRVARKVGG PREKEAMRRI DATA SEQUENCE IQALES 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 175.994 176.094 -0.167 0.000 1.182 15 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 15 V CB 0.000 31.699 31.823 -0.207 0.000 1.184 16 E N 0.486 120.539 120.200 -0.245 0.000 2.191 16 E HA 0.606 4.960 4.350 0.007 0.000 0.278 16 E C -1.897 174.498 176.600 -0.342 0.000 0.972 16 E CA -0.662 55.647 56.400 -0.153 0.000 0.804 16 E CB 1.522 31.191 29.700 -0.052 0.000 1.110 16 E HN 0.685 nan 8.360 nan 0.000 0.394 17 Y N 1.280 121.604 120.300 0.041 0.000 2.409 17 Y HA 0.289 4.843 4.550 0.006 0.000 0.339 17 Y C 0.232 176.121 175.900 -0.018 0.000 1.033 17 Y CA -0.695 57.403 58.100 -0.003 0.000 1.094 17 Y CB 2.256 40.669 38.460 -0.077 0.000 1.210 17 Y HN 0.316 nan 8.280 nan 0.000 0.456 18 T N 2.770 117.409 114.554 0.142 0.000 2.795 18 T HA 0.097 4.451 4.350 0.007 0.000 0.282 18 T C -0.690 173.956 174.700 -0.090 0.000 0.980 18 T CA -0.590 61.508 62.100 -0.004 0.000 1.012 18 T CB 0.192 69.042 68.868 -0.029 0.000 0.936 18 T HN 0.518 nan 8.240 nan 0.000 0.457 19 H N 3.530 122.416 119.070 -0.306 0.000 2.722 19 H HA 0.351 4.911 4.556 0.006 0.000 0.328 19 H C -1.156 173.854 175.328 -0.529 0.000 1.067 19 H CA -0.013 55.864 56.048 -0.286 0.000 1.447 19 H CB 0.155 29.802 29.762 -0.190 0.000 1.469 19 H HN 0.454 nan 8.280 nan 0.000 0.544 20 F N 2.761 122.392 119.950 -0.531 0.000 2.611 20 F HA 0.225 4.756 4.527 0.007 0.000 0.324 20 F C 1.590 177.147 175.800 -0.405 0.000 1.061 20 F CA -0.916 56.886 58.000 -0.330 0.000 0.954 20 F CB 1.479 40.308 39.000 -0.285 0.000 1.301 20 F HN 0.417 nan 8.300 nan 0.000 0.482 21 K N -0.452 119.952 120.400 0.006 0.000 2.167 21 K HA -0.022 4.302 4.320 0.007 0.000 0.203 21 K C -0.599 175.939 176.600 -0.103 0.000 1.052 21 K CA 1.409 57.678 56.287 -0.029 0.000 0.956 21 K CB 0.116 32.623 32.500 0.012 0.000 0.735 21 K HN 0.802 nan 8.250 nan 0.000 0.451 22 D N -3.294 117.025 120.400 -0.134 0.000 2.865 22 D HA -0.033 4.611 4.640 0.007 0.000 0.343 22 D C 0.315 176.446 176.300 -0.282 0.000 1.372 22 D CA -0.669 53.205 54.000 -0.210 0.000 0.862 22 D CB -0.036 40.672 40.800 -0.153 0.000 1.425 22 D HN -0.131 nan 8.370 nan 0.000 0.501 23 L N -0.200 120.825 121.223 -0.330 0.000 2.465 23 L HA 0.010 4.354 4.340 0.007 0.000 0.224 23 L C 2.004 178.704 176.870 -0.283 0.000 1.145 23 L CA 0.779 55.386 54.840 -0.387 0.000 0.834 23 L CB -0.487 41.322 42.059 -0.416 0.000 0.944 23 L HN 0.347 nan 8.230 nan 0.000 0.451 24 Q N -0.004 119.667 119.800 -0.215 0.000 2.297 24 Q HA -0.057 4.287 4.340 0.007 0.000 0.204 24 Q C 2.327 178.202 176.000 -0.209 0.000 0.962 24 Q CA 1.024 56.729 55.803 -0.164 0.000 0.879 24 Q CB -0.012 28.661 28.738 -0.109 0.000 0.947 24 Q HN 0.541 nan 8.270 nan 0.000 0.462 25 A N 0.353 122.989 122.820 -0.307 0.000 2.168 25 A HA -0.035 4.289 4.320 0.007 0.000 0.215 25 A C 1.630 178.871 177.584 -0.571 0.000 1.152 25 A CA 0.741 52.473 52.037 -0.509 0.000 0.716 25 A CB -0.061 18.470 19.000 -0.782 0.000 0.794 25 A HN 0.279 nan 8.150 nan 0.000 0.465 26 L N -1.638 119.318 121.223 -0.445 0.000 2.693 26 L HA 0.174 4.518 4.340 0.007 0.000 0.235 26 L C 0.029 176.845 176.870 -0.089 0.000 1.127 26 L CA 0.100 54.673 54.840 -0.446 0.000 0.914 26 L CB -0.174 41.634 42.059 -0.418 0.000 1.193 26 L HN 0.411 nan 8.230 nan 0.000 0.502 27 E N 0.445 120.575 120.200 -0.116 0.000 2.513 27 E HA -0.213 4.141 4.350 0.007 0.000 0.257 27 E C 0.028 176.603 176.600 -0.042 0.000 1.098 27 E CA 0.298 56.676 56.400 -0.037 0.000 0.752 27 E CB -1.161 28.566 29.700 0.046 0.000 1.324 27 E HN 0.474 nan 8.360 nan 0.000 0.403 28 M N 0.695 120.211 119.600 -0.141 0.000 2.235 28 M HA 0.196 4.680 4.480 0.007 0.000 0.351 28 M C 0.413 176.732 176.300 0.032 0.000 1.178 28 M CA 0.725 55.915 55.300 -0.183 0.000 1.143 28 M CB 0.780 33.175 32.600 -0.342 0.000 1.530 28 M HN -0.009 nan 8.290 nan 0.000 0.461 29 E N 1.927 122.258 120.200 0.219 0.000 2.199 29 E HA 0.363 4.717 4.350 0.007 0.000 0.269 29 E C -0.896 175.806 176.600 0.170 0.000 0.899 29 E CA -0.864 55.633 56.400 0.161 0.000 0.772 29 E CB 1.903 31.697 29.700 0.157 0.000 1.155 29 E HN 0.509 nan 8.360 nan 0.000 0.408 30 R N 0.659 121.216 120.500 0.097 0.000 2.538 30 R HA 0.042 4.386 4.340 0.007 0.000 0.282 30 R C 0.932 177.282 176.300 0.083 0.000 1.009 30 R CA 1.520 57.670 56.100 0.084 0.000 1.063 30 R CB 0.192 30.522 30.300 0.050 0.000 0.945 30 R HN 0.961 nan 8.270 nan 0.000 0.414 31 G N 2.644 111.497 108.800 0.088 0.000 2.199 31 G HA2 -0.246 3.718 3.960 0.007 0.000 0.254 31 G HA3 -0.246 3.718 3.960 0.007 0.000 0.254 31 G C -0.075 174.845 174.900 0.035 0.000 0.982 31 G CA -0.192 44.945 45.100 0.060 0.000 0.632 31 G HN 0.476 nan 8.290 nan 0.000 0.529 32 R N -0.237 120.288 120.500 0.043 0.000 2.428 32 R HA 0.642 4.986 4.340 0.007 0.000 0.294 32 R C -0.295 175.889 176.300 -0.195 0.000 1.000 32 R CA -0.991 55.033 56.100 -0.126 0.000 0.960 32 R CB 1.580 31.736 30.300 -0.239 0.000 1.076 32 R HN 0.303 nan 8.270 nan 0.000 0.475 33 L N 3.088 124.146 121.223 -0.276 0.000 2.264 33 L HA 0.320 4.664 4.340 0.007 0.000 0.289 33 L C -1.176 175.472 176.870 -0.370 0.000 1.044 33 L CA -0.307 54.431 54.840 -0.169 0.000 0.807 33 L CB 0.292 42.318 42.059 -0.055 0.000 1.192 33 L HN 0.372 nan 8.230 nan 0.000 0.425 34 Y N 3.249 123.635 120.300 0.144 0.000 2.342 34 Y HA 0.441 4.995 4.550 0.007 0.000 0.334 34 Y C 0.173 176.174 175.900 0.169 0.000 1.067 34 Y CA -0.825 57.370 58.100 0.158 0.000 1.128 34 Y CB 1.154 39.728 38.460 0.190 0.000 1.200 34 Y HN 0.459 nan 8.280 nan 0.000 0.464 35 E N 2.575 122.943 120.200 0.281 0.000 2.223 35 E HA 0.261 4.615 4.350 0.007 0.000 0.282 35 E C -0.067 176.788 176.600 0.425 0.000 1.046 35 E CA -0.205 56.364 56.400 0.281 0.000 0.857 35 E CB 0.892 30.672 29.700 0.133 0.000 1.055 35 E HN 0.733 nan 8.360 nan 0.000 0.409 36 T N -0.826 113.960 114.554 0.386 0.000 2.838 36 T HA 0.589 4.943 4.350 0.007 0.000 0.292 36 T C -0.157 174.602 174.700 0.098 0.000 1.113 36 T CA -0.911 61.353 62.100 0.274 0.000 1.008 36 T CB 1.017 70.003 68.868 0.196 0.000 1.259 36 T HN 0.159 nan 8.240 nan 0.000 0.520 37 I N 2.097 122.627 120.570 -0.066 0.000 2.321 37 I HA 0.406 4.580 4.170 0.007 0.000 0.291 37 I C -0.278 175.834 176.117 -0.008 0.000 0.998 37 I CA -0.946 60.272 61.300 -0.137 0.000 1.227 37 I CB 1.278 39.115 38.000 -0.271 0.000 1.368 37 I HN 0.508 nan 8.210 nan 0.000 0.466 38 V N 7.754 127.685 119.914 0.030 0.000 2.364 38 V HA 0.276 4.400 4.120 0.007 0.000 0.272 38 V C 0.230 176.403 176.094 0.131 0.000 1.036 38 V CA -0.565 61.785 62.300 0.083 0.000 0.880 38 V CB 1.976 33.809 31.823 0.017 0.000 0.991 38 V HN 0.406 nan 8.190 nan 0.000 0.460 39 V N 5.837 125.890 119.914 0.231 0.000 2.394 39 V HA 0.608 4.732 4.120 0.007 0.000 0.282 39 V C 0.451 176.791 176.094 0.410 0.000 1.031 39 V CA -0.132 62.377 62.300 0.348 0.000 0.881 39 V CB 1.733 33.793 31.823 0.396 0.000 0.982 39 V HN 1.049 nan 8.190 nan 0.000 0.451 40 T N 1.342 116.077 114.554 0.301 0.000 2.864 40 T HA 0.860 5.214 4.350 0.007 0.000 0.289 40 T C -1.156 173.680 174.700 0.228 0.000 1.082 40 T CA -0.833 61.298 62.100 0.051 0.000 1.009 40 T CB 2.214 71.009 68.868 -0.122 0.000 1.234 40 T HN 0.817 nan 8.240 nan 0.000 0.526 41 W N 0.392 121.680 121.300 -0.020 0.000 3.296 41 W HA 0.614 5.279 4.660 0.009 0.000 0.314 41 W C -0.902 175.575 176.519 -0.071 0.000 1.238 41 W CA -1.049 56.246 57.345 -0.083 0.000 1.193 41 W CB 0.288 29.688 29.460 -0.101 0.000 1.383 41 W HN 0.905 nan 8.180 nan 0.000 0.545 42 D N 0.056 120.501 120.400 0.076 0.000 2.414 42 D HA 0.101 4.744 4.640 0.007 0.000 0.259 42 D C 0.943 177.291 176.300 0.081 0.000 1.269 42 D CA 0.382 54.391 54.000 0.016 0.000 1.028 42 D CB 0.414 41.211 40.800 -0.005 0.000 1.093 42 D HN 0.528 nan 8.370 nan 0.000 0.545 43 D N -1.336 119.084 120.400 0.033 0.000 2.264 43 D HA -0.101 4.543 4.640 0.007 0.000 0.208 43 D C 1.270 177.595 176.300 0.042 0.000 0.966 43 D CA 0.680 54.707 54.000 0.046 0.000 0.864 43 D CB -0.446 40.361 40.800 0.012 0.000 0.933 43 D HN 0.189 nan 8.370 nan 0.000 0.499 44 S N -0.096 115.619 115.700 0.025 0.000 2.607 44 S HA 0.089 4.563 4.470 0.007 0.000 0.224 44 S C 0.633 175.232 174.600 -0.001 0.000 0.969 44 S CA 0.053 58.256 58.200 0.004 0.000 0.927 44 S CB -0.272 62.921 63.200 -0.011 0.000 0.772 44 S HN 0.157 nan 8.310 nan 0.000 0.533 45 M N -0.321 119.308 119.600 0.049 0.000 2.818 45 M HA -0.135 4.349 4.480 0.007 0.000 0.194 45 M C -0.389 175.884 176.300 -0.045 0.000 0.586 45 M CA 0.271 55.580 55.300 0.016 0.000 0.664 45 M CB -2.667 29.869 32.600 -0.107 0.000 2.418 45 M HN 0.042 nan 8.290 nan 0.000 0.517 46 V N 0.845 120.740 119.914 -0.031 0.000 2.446 46 V HA 0.432 4.556 4.120 0.007 0.000 0.276 46 V C 1.650 177.643 176.094 -0.168 0.000 1.030 46 V CA 0.174 62.406 62.300 -0.114 0.000 1.033 46 V CB 0.902 32.676 31.823 -0.083 0.000 0.993 46 V HN 0.569 nan 8.190 nan 0.000 0.477 47 G N 4.039 112.556 108.800 -0.473 0.000 2.491 47 G HA2 0.311 4.275 3.960 0.007 0.000 0.242 47 G HA3 0.311 4.275 3.960 0.007 0.000 0.242 47 G C -0.346 174.192 174.900 -0.603 0.000 1.266 47 G CA -0.201 44.400 45.100 -0.832 0.000 0.844 47 G HN 0.766 nan 8.290 nan 0.000 0.571 48 N N -0.691 117.932 118.700 -0.128 0.000 2.235 48 N HA 0.661 5.405 4.740 0.007 0.000 0.293 48 N C -0.717 175.003 175.510 0.351 0.000 1.083 48 N CA -0.408 52.718 53.050 0.126 0.000 0.801 48 N CB 2.033 40.555 38.487 0.059 0.000 1.559 48 N HN 0.758 nan 8.380 nan 0.000 0.472 49 A N 1.390 124.406 122.820 0.326 0.000 2.414 49 A HA 0.956 5.279 4.320 0.007 0.000 0.306 49 A C -1.366 176.275 177.584 0.096 0.000 1.054 49 A CA -0.350 51.810 52.037 0.205 0.000 0.724 49 A CB 1.320 20.382 19.000 0.104 0.000 1.267 49 A HN 0.891 nan 8.150 nan 0.000 0.418 50 A N 2.166 125.016 122.820 0.050 0.000 2.589 50 A HA 0.836 5.160 4.320 0.007 0.000 0.296 50 A C -3.326 174.273 177.584 0.025 0.000 1.062 50 A CA -1.365 50.694 52.037 0.038 0.000 0.686 50 A CB 1.214 20.245 19.000 0.053 0.000 1.282 50 A HN 0.471 nan 8.150 nan 0.000 0.404 51 P HA 0.454 nan 4.420 nan 0.000 0.271 51 P C -0.804 176.578 177.300 0.137 0.000 1.220 51 P CA 0.301 63.480 63.100 0.131 0.000 0.768 51 P CB 0.322 32.197 31.700 0.291 0.000 0.848 52 I N 2.242 122.897 120.570 0.141 0.000 2.656 52 I HA 0.325 4.499 4.170 0.007 0.000 0.292 52 I C 0.676 176.888 176.117 0.159 0.000 1.144 52 I CA -0.637 60.737 61.300 0.122 0.000 1.038 52 I CB 1.943 39.973 38.000 0.050 0.000 1.244 52 I HN 0.352 nan 8.210 nan 0.000 0.420 53 G N 4.538 113.432 108.800 0.157 0.000 2.403 53 G HA2 0.469 4.433 3.960 0.007 0.000 0.259 53 G HA3 0.469 4.433 3.960 0.007 0.000 0.259 53 G C -0.641 174.379 174.900 0.201 0.000 1.244 53 G CA -0.139 45.066 45.100 0.174 0.000 0.849 53 G HN 0.325 nan 8.290 nan 0.000 0.532 54 V N 3.841 123.907 119.914 0.252 0.000 2.409 54 V HA 0.239 4.363 4.120 0.007 0.000 0.290 54 V C -0.252 176.044 176.094 0.337 0.000 1.017 54 V CA -0.756 61.722 62.300 0.296 0.000 0.841 54 V CB 1.354 33.381 31.823 0.340 0.000 1.003 54 V HN 0.723 nan 8.190 nan 0.000 0.426 55 L N 6.282 127.680 121.223 0.292 0.000 2.281 55 L HA 0.502 4.846 4.340 0.007 0.000 0.285 55 L C 0.123 177.152 176.870 0.265 0.000 1.074 55 L CA 0.300 55.298 54.840 0.263 0.000 0.817 55 L CB 0.750 42.970 42.059 0.269 0.000 1.168 55 L HN 0.823 nan 8.230 nan 0.000 0.434 56 C N 4.546 124.026 119.300 0.301 0.000 2.576 56 C HA 0.431 4.895 4.460 0.007 0.000 0.401 56 C C 1.687 176.767 174.990 0.151 0.000 1.314 56 C CA 0.329 59.487 59.018 0.233 0.000 1.855 56 C CB -0.609 27.299 27.740 0.281 0.000 2.537 56 C HN 1.012 nan 8.230 nan 0.000 0.578 57 T N 2.235 116.851 114.554 0.103 0.000 3.044 57 T HA 0.541 4.895 4.350 0.007 0.000 0.260 57 T C 0.595 175.321 174.700 0.043 0.000 1.019 57 T CA 0.461 62.606 62.100 0.075 0.000 0.921 57 T CB 0.169 69.080 68.868 0.072 0.000 1.053 57 T HN 1.518 nan 8.240 nan 0.000 0.533 58 G N 0.305 109.119 108.800 0.023 0.000 2.317 58 G HA2 0.312 4.276 3.960 0.007 0.000 0.293 58 G HA3 0.312 4.276 3.960 0.007 0.000 0.293 58 G C -0.972 173.904 174.900 -0.041 0.000 1.287 58 G CA -0.210 44.888 45.100 -0.003 0.000 0.850 58 G HN -0.095 nan 8.290 nan 0.000 0.515 59 D N 0.028 120.397 120.400 -0.053 0.000 2.182 59 D HA -0.013 4.630 4.640 0.007 0.000 0.201 59 D C 1.379 177.596 176.300 -0.139 0.000 0.986 59 D CA 2.066 56.014 54.000 -0.087 0.000 0.847 59 D CB 0.214 40.973 40.800 -0.068 0.000 0.942 59 D HN 0.561 nan 8.370 nan 0.000 0.467 60 D N -1.253 119.076 120.400 -0.118 0.000 2.594 60 D HA -0.001 4.643 4.640 0.007 0.000 0.256 60 D C -0.349 175.885 176.300 -0.110 0.000 1.393 60 D CA -0.217 53.691 54.000 -0.153 0.000 0.797 60 D CB -0.386 40.342 40.800 -0.120 0.000 1.110 60 D HN 0.063 nan 8.370 nan 0.000 0.495 61 T N -1.501 113.012 114.554 -0.067 0.000 2.893 61 T HA 0.723 5.077 4.350 0.007 0.000 0.291 61 T C -0.071 174.655 174.700 0.044 0.000 1.028 61 T CA -0.711 61.388 62.100 -0.002 0.000 0.995 61 T CB 2.212 71.090 68.868 0.017 0.000 1.051 61 T HN 0.319 nan 8.240 nan 0.000 0.470 62 V N -1.318 118.666 119.914 0.117 0.000 3.159 62 V HA 0.937 5.061 4.120 0.007 0.000 0.308 62 V C -0.778 175.414 176.094 0.163 0.000 1.190 62 V CA -0.812 61.599 62.300 0.186 0.000 1.037 62 V CB 1.774 33.793 31.823 0.326 0.000 1.060 62 V HN 1.097 nan 8.190 nan 0.000 0.437 63 T N 3.382 118.018 114.554 0.137 0.000 2.876 63 T HA 0.826 5.180 4.350 0.007 0.000 0.289 63 T C -1.128 173.568 174.700 -0.005 0.000 1.014 63 T CA -0.322 61.785 62.100 0.011 0.000 0.986 63 T CB 1.459 70.290 68.868 -0.061 0.000 1.021 63 T HN 0.642 nan 8.240 nan 0.000 0.458 64 L N 2.367 123.491 121.223 -0.164 0.000 2.362 64 L HA 0.562 4.906 4.340 0.007 0.000 0.271 64 L C -1.293 175.351 176.870 -0.376 0.000 1.002 64 L CA -0.698 54.058 54.840 -0.140 0.000 0.818 64 L CB 1.350 43.310 42.059 -0.165 0.000 1.298 64 L HN 0.658 nan 8.230 nan 0.000 0.420 65 Y N 3.537 123.807 120.300 -0.050 0.000 2.345 65 Y HA 0.625 5.179 4.550 0.006 0.000 0.331 65 Y C -0.513 175.298 175.900 -0.148 0.000 0.959 65 Y CA -0.592 57.449 58.100 -0.099 0.000 1.204 65 Y CB 1.154 39.541 38.460 -0.123 0.000 1.135 65 Y HN 0.256 nan 8.280 nan 0.000 0.477 66 L N 4.607 125.809 121.223 -0.035 0.000 2.325 66 L HA 0.435 4.779 4.340 0.007 0.000 0.281 66 L C -0.776 176.090 176.870 -0.007 0.000 1.004 66 L CA -1.026 53.799 54.840 -0.025 0.000 0.823 66 L CB 0.956 42.997 42.059 -0.029 0.000 1.236 66 L HN 0.564 nan 8.230 nan 0.000 0.415 67 Y N 1.627 121.978 120.300 0.086 0.000 2.457 67 Y HA 0.036 4.590 4.550 0.006 0.000 0.341 67 Y C 0.916 176.875 175.900 0.099 0.000 1.240 67 Y CA 0.204 58.353 58.100 0.082 0.000 1.437 67 Y CB 0.408 38.899 38.460 0.052 0.000 1.328 67 Y HN 0.506 nan 8.280 nan 0.000 0.588 68 Q N 0.434 120.415 119.800 0.301 0.000 2.395 68 Q HA 0.267 4.611 4.340 0.007 0.000 0.271 68 Q C 0.951 177.036 176.000 0.141 0.000 1.026 68 Q CA 1.066 56.999 55.803 0.217 0.000 0.900 68 Q CB 0.393 29.238 28.738 0.179 0.000 1.266 68 Q HN 1.013 nan 8.270 nan 0.000 0.430 69 G N 1.143 109.996 108.800 0.089 0.000 2.159 69 G HA2 -0.285 3.679 3.960 0.007 0.000 0.256 69 G HA3 -0.285 3.679 3.960 0.007 0.000 0.256 69 G C 0.172 175.092 174.900 0.033 0.000 0.977 69 G CA 0.418 45.547 45.100 0.048 0.000 0.652 69 G HN 0.743 nan 8.290 nan 0.000 0.531 70 T N -3.128 111.450 114.554 0.039 0.000 2.927 70 T HA 0.666 5.020 4.350 0.007 0.000 0.281 70 T C 1.260 175.959 174.700 -0.002 0.000 0.998 70 T CA -0.042 62.074 62.100 0.026 0.000 1.019 70 T CB 1.802 70.698 68.868 0.047 0.000 1.061 70 T HN 0.160 nan 8.240 nan 0.000 0.518 71 R N 0.007 120.505 120.500 -0.003 0.000 2.115 71 R HA -0.027 4.317 4.340 0.007 0.000 0.230 71 R C 2.565 178.840 176.300 -0.043 0.000 1.111 71 R CA 1.646 57.734 56.100 -0.020 0.000 0.976 71 R CB -0.802 29.494 30.300 -0.007 0.000 0.870 71 R HN 0.784 nan 8.270 nan 0.000 0.445 72 T N 0.149 114.683 114.554 -0.034 0.000 2.652 72 T HA -0.165 4.189 4.350 0.007 0.000 0.267 72 T C 1.786 176.412 174.700 -0.122 0.000 1.039 72 T CA 1.560 63.618 62.100 -0.070 0.000 1.153 72 T CB -0.322 68.515 68.868 -0.051 0.000 0.863 72 T HN 0.064 nan 8.240 nan 0.000 0.428 73 V N 1.099 120.952 119.914 -0.103 0.000 2.379 73 V HA -0.127 3.997 4.120 0.007 0.000 0.245 73 V C 2.407 178.391 176.094 -0.183 0.000 1.044 73 V CA 1.815 64.020 62.300 -0.159 0.000 1.036 73 V CB -0.408 31.336 31.823 -0.132 0.000 0.664 73 V HN 0.519 nan 8.190 nan 0.000 0.453 74 E N 0.033 120.155 120.200 -0.131 0.000 2.058 74 E HA -0.236 4.118 4.350 0.007 0.000 0.194 74 E C 2.052 178.573 176.600 -0.132 0.000 0.997 74 E CA 1.593 57.922 56.400 -0.120 0.000 0.801 74 E CB -0.249 29.406 29.700 -0.076 0.000 0.746 74 E HN 0.584 nan 8.360 nan 0.000 0.450 75 N N 0.689 119.306 118.700 -0.138 0.000 2.069 75 N HA -0.150 4.594 4.740 0.007 0.000 0.191 75 N C 1.904 177.275 175.510 -0.232 0.000 1.031 75 N CA 0.794 53.733 53.050 -0.186 0.000 0.852 75 N CB -0.643 37.725 38.487 -0.198 0.000 1.018 75 N HN 0.029 nan 8.380 nan 0.000 0.423 76 V N 1.336 121.119 119.914 -0.219 0.000 2.358 76 V HA -0.093 4.031 4.120 0.007 0.000 0.246 76 V C 2.019 178.022 176.094 -0.152 0.000 1.047 76 V CA 1.191 63.373 62.300 -0.196 0.000 1.035 76 V CB -0.244 31.440 31.823 -0.232 0.000 0.658 76 V HN 0.213 nan 8.190 nan 0.000 0.452 77 L N 0.252 121.373 121.223 -0.170 0.000 2.217 77 L HA -0.084 4.260 4.340 0.007 0.000 0.211 77 L C 2.325 179.128 176.870 -0.110 0.000 1.107 77 L CA 1.820 56.573 54.840 -0.145 0.000 0.783 77 L CB -0.756 41.186 42.059 -0.196 0.000 0.919 77 L HN 0.472 nan 8.230 nan 0.000 0.442 78 N N 1.010 119.637 118.700 -0.122 0.000 2.188 78 N HA -0.197 4.547 4.740 0.007 0.000 0.184 78 N C 1.398 176.849 175.510 -0.099 0.000 1.018 78 N CA 1.698 54.688 53.050 -0.101 0.000 0.858 78 N CB 0.126 38.554 38.487 -0.099 0.000 0.989 78 N HN 0.427 nan 8.380 nan 0.000 0.426 79 N N -1.901 116.716 118.700 -0.139 0.000 2.143 79 N HA 0.173 4.917 4.740 0.007 0.000 0.222 79 N C 0.861 176.311 175.510 -0.100 0.000 1.264 79 N CA 0.602 53.575 53.050 -0.128 0.000 0.897 79 N CB 0.016 38.393 38.487 -0.184 0.000 1.092 79 N HN 0.182 nan 8.380 nan 0.000 0.516 80 G N 0.440 109.195 108.800 -0.075 0.000 2.168 80 G HA2 -0.334 3.630 3.960 0.007 0.000 0.257 80 G HA3 -0.334 3.630 3.960 0.007 0.000 0.257 80 G C -0.311 174.621 174.900 0.052 0.000 0.997 80 G CA 0.501 45.606 45.100 0.009 0.000 0.708 80 G HN 0.539 nan 8.290 nan 0.000 0.520 81 R N -1.071 119.398 120.500 -0.050 0.000 2.744 81 R HA 0.785 5.129 4.340 0.007 0.000 0.279 81 R C -0.392 175.851 176.300 -0.095 0.000 0.977 81 R CA -0.526 55.550 56.100 -0.040 0.000 0.906 81 R CB 1.695 31.871 30.300 -0.206 0.000 1.197 81 R HN 0.623 nan 8.270 nan 0.000 0.463 82 F N -2.159 117.833 119.950 0.070 0.000 2.770 82 F HA 0.491 5.022 4.527 0.007 0.000 0.313 82 F C -1.080 174.984 175.800 0.439 0.000 1.154 82 F CA -1.115 56.939 58.000 0.090 0.000 0.923 82 F CB 1.421 40.403 39.000 -0.031 0.000 1.301 82 F HN 0.436 nan 8.300 nan 0.000 0.449 83 T N -0.158 114.728 114.554 0.553 0.000 2.855 83 T HA 0.752 5.106 4.350 0.007 0.000 0.281 83 T C -1.020 173.781 174.700 0.169 0.000 1.007 83 T CA -0.839 61.414 62.100 0.254 0.000 1.009 83 T CB 1.670 70.712 68.868 0.290 0.000 0.983 83 T HN 0.700 nan 8.240 nan 0.000 0.455 84 V N 3.741 123.523 119.914 -0.220 0.000 2.407 84 V HA 0.410 4.534 4.120 0.007 0.000 0.278 84 V C -0.016 175.926 176.094 -0.255 0.000 1.037 84 V CA -0.815 61.289 62.300 -0.328 0.000 0.900 84 V CB 0.859 32.123 31.823 -0.932 0.000 0.983 84 V HN 0.900 nan 8.190 nan 0.000 0.459 85 N N 3.322 121.992 118.700 -0.050 0.000 2.354 85 N HA 0.446 5.190 4.740 0.007 0.000 0.287 85 N C -1.034 174.527 175.510 0.085 0.000 1.016 85 N CA -0.477 52.597 53.050 0.040 0.000 0.871 85 N CB 2.646 41.158 38.487 0.042 0.000 1.299 85 N HN 0.344 nan 8.380 nan 0.000 0.482 86 V N 1.648 121.660 119.914 0.164 0.000 2.432 86 V HA 0.379 4.503 4.120 0.007 0.000 0.271 86 V C 0.607 176.831 176.094 0.216 0.000 1.046 86 V CA 0.188 62.632 62.300 0.239 0.000 0.945 86 V CB 1.088 33.138 31.823 0.377 0.000 0.992 86 V HN 0.713 nan 8.190 nan 0.000 0.471 87 T N 4.684 119.364 114.554 0.208 0.000 2.853 87 T HA 0.581 4.935 4.350 0.007 0.000 0.311 87 T C -0.266 174.619 174.700 0.309 0.000 1.307 87 T CA -0.465 61.750 62.100 0.192 0.000 1.019 87 T CB 1.434 70.352 68.868 0.083 0.000 1.264 87 T HN 0.402 nan 8.240 nan 0.000 0.497 88 L N 1.636 122.997 121.223 0.230 0.000 3.069 88 L HA 0.409 4.753 4.340 0.007 0.000 0.271 88 L C 0.101 177.082 176.870 0.185 0.000 1.201 88 L CA -0.375 54.588 54.840 0.205 0.000 1.015 88 L CB 0.675 42.789 42.059 0.092 0.000 1.371 88 L HN 0.522 nan 8.230 nan 0.000 0.574 89 D N 2.499 123.030 120.400 0.218 0.000 2.336 89 D HA 0.110 4.754 4.640 0.007 0.000 0.249 89 D C -1.300 175.153 176.300 0.254 0.000 1.213 89 D CA -1.982 52.117 54.000 0.165 0.000 0.870 89 D CB 1.573 42.434 40.800 0.102 0.000 1.076 89 D HN -0.036 nan 8.370 nan 0.000 0.483 90 P HA -0.099 nan 4.420 nan 0.000 0.223 90 P C 1.673 179.067 177.300 0.156 0.000 1.151 90 P CA 0.557 63.748 63.100 0.151 0.000 0.787 90 P CB 0.510 32.235 31.700 0.043 0.000 0.788 91 L N -1.090 120.197 121.223 0.106 0.000 2.240 91 L HA -0.035 4.309 4.340 0.007 0.000 0.211 91 L C 2.677 179.582 176.870 0.058 0.000 1.106 91 L CA 0.841 55.722 54.840 0.070 0.000 0.793 91 L CB -0.522 41.561 42.059 0.040 0.000 0.927 91 L HN -0.129 nan 8.230 nan 0.000 0.446 92 I N -1.141 119.458 120.570 0.050 0.000 2.286 92 I HA -0.264 3.910 4.170 0.007 0.000 0.245 92 I C 2.268 178.349 176.117 -0.060 0.000 1.104 92 I CA 1.347 62.621 61.300 -0.043 0.000 1.397 92 I CB -0.221 37.708 38.000 -0.118 0.000 1.072 92 I HN 0.066 nan 8.210 nan 0.000 0.417 93 F N 1.016 120.969 119.950 0.005 0.000 2.134 93 F HA -0.215 4.316 4.527 0.007 0.000 0.299 93 F C 2.710 178.514 175.800 0.008 0.000 1.097 93 F CA 1.748 59.753 58.000 0.010 0.000 1.264 93 F CB -0.886 38.117 39.000 0.005 0.000 1.001 93 F HN -0.018 nan 8.300 nan 0.000 0.479 94 T N -0.942 113.725 114.554 0.189 0.000 2.737 94 T HA -0.158 4.196 4.350 0.007 0.000 0.265 94 T C 1.388 176.127 174.700 0.066 0.000 1.038 94 T CA 1.623 63.787 62.100 0.106 0.000 1.144 94 T CB -0.323 68.590 68.868 0.074 0.000 0.866 94 T HN 0.104 nan 8.240 nan 0.000 0.434 95 D N 1.312 121.739 120.400 0.044 0.000 2.183 95 D HA -0.034 4.610 4.640 0.007 0.000 0.203 95 D C 2.348 178.663 176.300 0.024 0.000 0.969 95 D CA 1.073 55.088 54.000 0.026 0.000 0.842 95 D CB -0.333 40.472 40.800 0.009 0.000 0.957 95 D HN 0.493 nan 8.370 nan 0.000 0.484 96 S N -1.247 114.461 115.700 0.014 0.000 2.562 96 S HA 0.007 4.481 4.470 0.007 0.000 0.221 96 S C 1.644 176.269 174.600 0.042 0.000 0.975 96 S CA 0.578 58.789 58.200 0.018 0.000 0.918 96 S CB 0.081 63.265 63.200 -0.026 0.000 0.772 96 S HN 0.051 nan 8.310 nan 0.000 0.531 97 T N 1.775 116.362 114.554 0.055 0.000 3.046 97 T HA 0.303 4.657 4.350 0.007 0.000 0.242 97 T C 1.336 176.062 174.700 0.043 0.000 1.018 97 T CA 0.181 62.317 62.100 0.060 0.000 1.131 97 T CB -0.217 68.698 68.868 0.078 0.000 0.904 97 T HN 0.183 nan 8.240 nan 0.000 0.459 98 L N 0.657 121.904 121.223 0.040 0.000 2.240 98 L HA 0.348 4.691 4.340 0.007 0.000 0.211 98 L C 1.446 178.333 176.870 0.028 0.000 1.106 98 L CA 1.034 55.892 54.840 0.030 0.000 0.793 98 L CB -0.777 41.299 42.059 0.028 0.000 0.927 98 L HN 0.437 nan 8.230 nan 0.000 0.446 99 G N -2.751 106.069 108.800 0.033 0.000 2.726 99 G HA2 0.301 4.265 3.960 0.007 0.000 0.198 99 G HA3 0.301 4.265 3.960 0.007 0.000 0.198 99 G C -1.639 173.288 174.900 0.046 0.000 1.195 99 G CA -0.481 44.640 45.100 0.034 0.000 0.951 99 G HN -0.062 nan 8.290 nan 0.000 0.532 100 D N 0.518 120.951 120.400 0.054 0.000 2.252 100 D HA 0.539 5.183 4.640 0.007 0.000 0.245 100 D C 0.055 176.407 176.300 0.088 0.000 1.009 100 D CA -0.318 53.732 54.000 0.083 0.000 0.870 100 D CB 2.266 43.119 40.800 0.088 0.000 1.251 100 D HN 0.242 nan 8.370 nan 0.000 0.460 101 L N 1.062 122.358 121.223 0.121 0.000 2.417 101 L HA 0.131 4.475 4.340 0.007 0.000 0.268 101 L C 1.230 178.197 176.870 0.162 0.000 1.158 101 L CA -0.460 54.423 54.840 0.072 0.000 0.819 101 L CB 0.500 42.510 42.059 -0.082 0.000 1.112 101 L HN 0.153 nan 8.230 nan 0.000 0.458 102 E N 1.534 121.787 120.200 0.087 0.000 2.418 102 E HA -0.050 4.304 4.350 0.007 0.000 0.261 102 E C 0.808 177.528 176.600 0.199 0.000 1.070 102 E CA 0.098 56.564 56.400 0.109 0.000 0.931 102 E CB 0.805 30.535 29.700 0.050 0.000 0.954 102 E HN 0.533 nan 8.360 nan 0.000 0.439 103 E N 0.980 121.294 120.200 0.189 0.000 2.147 103 E HA -0.263 4.091 4.350 0.007 0.000 0.199 103 E C 1.126 177.872 176.600 0.243 0.000 1.005 103 E CA 1.788 58.326 56.400 0.230 0.000 0.810 103 E CB -0.005 29.752 29.700 0.095 0.000 0.736 103 E HN 0.487 nan 8.360 nan 0.000 0.460 104 D N -0.392 120.077 120.400 0.115 0.000 2.378 104 D HA -0.137 4.506 4.640 0.007 0.000 0.227 104 D C 1.326 177.618 176.300 -0.013 0.000 1.012 104 D CA 0.554 54.587 54.000 0.055 0.000 0.905 104 D CB 0.034 40.849 40.800 0.025 0.000 0.895 104 D HN 0.070 nan 8.370 nan 0.000 0.532 105 M N -0.337 119.207 119.600 -0.093 0.000 2.561 105 M HA 0.189 4.673 4.480 0.007 0.000 0.238 105 M C -0.485 175.472 176.300 -0.572 0.000 1.131 105 M CA 0.104 55.197 55.300 -0.345 0.000 1.046 105 M CB -0.563 31.774 32.600 -0.439 0.000 1.532 105 M HN -0.051 nan 8.290 nan 0.000 0.497 106 F N -0.312 119.583 119.950 -0.093 0.000 2.427 106 F HA 0.373 4.903 4.527 0.006 0.000 0.346 106 F C 0.543 176.217 175.800 -0.211 0.000 1.120 106 F CA -0.547 57.363 58.000 -0.150 0.000 1.033 106 F CB 1.178 40.120 39.000 -0.096 0.000 1.126 106 F HN -0.233 nan 8.300 nan 0.000 0.462 107 S N 1.684 117.219 115.700 -0.275 0.000 2.568 107 S HA 0.385 4.859 4.470 0.007 0.000 0.302 107 S C -0.884 173.516 174.600 -0.333 0.000 1.082 107 S CA -0.809 57.169 58.200 -0.369 0.000 1.009 107 S CB 1.178 63.937 63.200 -0.735 0.000 1.069 107 S HN 0.664 nan 8.310 nan 0.000 0.500 108 H N 0.471 119.429 119.070 -0.186 0.000 2.467 108 H HA 0.545 5.104 4.556 0.005 0.000 0.331 108 H C -1.794 173.603 175.328 0.115 0.000 1.120 108 H CA -0.543 55.453 56.048 -0.087 0.000 1.270 108 H CB 0.784 30.492 29.762 -0.090 0.000 1.466 108 H HN 0.678 nan 8.280 nan 0.000 0.504 109 Y N 5.621 125.881 120.300 -0.067 0.000 2.332 109 Y HA 0.251 4.804 4.550 0.005 0.000 0.325 109 Y C 0.219 176.213 175.900 0.157 0.000 1.054 109 Y CA -0.749 57.359 58.100 0.014 0.000 1.119 109 Y CB 0.591 39.153 38.460 0.170 0.000 1.168 109 Y HN 0.999 nan 8.280 nan 0.000 0.439 110 R N 1.915 122.192 120.500 -0.370 0.000 3.707 110 R HA -0.288 4.056 4.340 0.007 0.000 0.504 110 R C -0.230 176.093 176.300 0.038 0.000 0.241 110 R CA 1.939 57.953 56.100 -0.142 0.000 1.576 110 R CB -1.509 28.703 30.300 -0.146 0.000 0.924 110 R HN 0.823 nan 8.270 nan 0.000 0.597 111 D N 1.100 121.552 120.400 0.087 0.000 2.501 111 D HA 0.321 4.965 4.640 0.007 0.000 0.226 111 D C 0.055 176.187 176.300 -0.280 0.000 1.198 111 D CA -0.135 53.821 54.000 -0.074 0.000 0.830 111 D CB -0.326 40.425 40.800 -0.082 0.000 1.014 111 D HN 0.152 nan 8.370 nan 0.000 0.496 112 F N 0.389 120.235 119.950 -0.173 0.000 2.425 112 F HA 0.456 4.987 4.527 0.006 0.000 0.331 112 F C 0.585 176.063 175.800 -0.537 0.000 1.085 112 F CA -1.157 56.628 58.000 -0.358 0.000 1.028 112 F CB 1.548 40.652 39.000 0.174 0.000 1.177 112 F HN -0.319 nan 8.300 nan 0.000 0.487 113 L N 2.240 122.982 121.223 -0.801 0.000 2.360 113 L HA 0.548 4.892 4.340 0.007 0.000 0.271 113 L C -0.502 176.398 176.870 0.049 0.000 1.057 113 L CA -0.789 53.869 54.840 -0.303 0.000 0.803 113 L CB 1.539 43.429 42.059 -0.282 0.000 1.207 113 L HN 0.758 nan 8.230 nan 0.000 0.445 114 H N 0.221 119.214 119.070 -0.129 0.000 2.931 114 H HA 0.578 5.138 4.556 0.005 0.000 0.331 114 H C -1.190 174.008 175.328 -0.217 0.000 1.273 114 H CA -1.153 54.724 56.048 -0.285 0.000 1.171 114 H CB 1.258 30.415 29.762 -1.009 0.000 1.898 114 H HN 0.353 nan 8.280 nan 0.000 0.562 115 L N 1.459 122.626 121.223 -0.093 0.000 2.313 115 L HA 0.311 4.655 4.340 0.007 0.000 0.282 115 L C 0.472 177.291 176.870 -0.085 0.000 1.092 115 L CA -0.078 54.666 54.840 -0.160 0.000 0.831 115 L CB 0.376 42.381 42.059 -0.089 0.000 1.159 115 L HN 0.714 nan 8.230 nan 0.000 0.442 116 R N 4.457 124.832 120.500 -0.207 0.000 2.480 116 R HA 0.280 4.624 4.340 0.007 0.000 0.303 116 R C 0.963 177.282 176.300 0.032 0.000 0.985 116 R CA 1.076 57.127 56.100 -0.081 0.000 1.051 116 R CB -0.005 30.232 30.300 -0.106 0.000 0.935 116 R HN 1.040 nan 8.270 nan 0.000 0.410 117 G N 2.262 111.154 108.800 0.154 0.000 2.143 117 G HA2 -0.322 3.642 3.960 0.007 0.000 0.249 117 G HA3 -0.322 3.642 3.960 0.007 0.000 0.249 117 G C 0.134 175.146 174.900 0.186 0.000 0.981 117 G CA 0.093 45.281 45.100 0.147 0.000 0.665 117 G HN 0.921 nan 8.290 nan 0.000 0.528 118 A N 0.204 123.190 122.820 0.277 0.000 2.511 118 A HA 0.478 4.802 4.320 0.007 0.000 0.242 118 A C 1.374 179.178 177.584 0.367 0.000 1.069 118 A CA 0.843 53.048 52.037 0.281 0.000 0.763 118 A CB 0.296 19.463 19.000 0.279 0.000 1.001 118 A HN 0.239 nan 8.150 nan 0.000 0.498 119 D N 0.819 121.390 120.400 0.285 0.000 2.221 119 D HA 0.122 4.766 4.640 0.007 0.000 0.204 119 D C 0.693 177.230 176.300 0.396 0.000 0.982 119 D CA 2.149 56.333 54.000 0.307 0.000 0.857 119 D CB -0.061 40.921 40.800 0.304 0.000 0.934 119 D HN 0.851 nan 8.370 nan 0.000 0.475 120 A N -0.530 122.525 122.820 0.391 0.000 2.582 120 A HA 0.519 4.842 4.320 0.007 0.000 0.297 120 A C -1.498 176.196 177.584 0.184 0.000 1.059 120 A CA -0.961 51.197 52.037 0.202 0.000 0.705 120 A CB 0.558 19.511 19.000 -0.079 0.000 1.279 120 A HN 0.078 nan 8.150 nan 0.000 0.404 121 F N -0.275 119.571 119.950 -0.173 0.000 2.626 121 F HA 0.938 5.468 4.527 0.005 0.000 0.311 121 F C -1.086 174.607 175.800 -0.178 0.000 1.088 121 F CA -1.512 56.339 58.000 -0.248 0.000 0.949 121 F CB 1.373 40.149 39.000 -0.373 0.000 1.322 121 F HN 0.748 nan 8.300 nan 0.000 0.461 122 F N -0.472 119.407 119.950 -0.119 0.000 2.565 122 F HA 0.740 5.271 4.527 0.006 0.000 0.313 122 F C -0.226 175.515 175.800 -0.098 0.000 1.091 122 F CA -1.154 56.702 58.000 -0.240 0.000 0.915 122 F CB 1.181 40.027 39.000 -0.257 0.000 1.208 122 F HN 0.799 nan 8.300 nan 0.000 0.453 123 T N 0.504 115.027 114.554 -0.052 0.000 2.918 123 T HA 0.693 5.047 4.350 0.007 0.000 0.302 123 T C -0.239 174.341 174.700 -0.200 0.000 1.045 123 T CA 0.033 61.940 62.100 -0.322 0.000 1.114 123 T CB 1.131 69.404 68.868 -0.992 0.000 0.965 123 T HN 1.386 nan 8.240 nan 0.000 0.540 124 A N 2.240 124.890 122.820 -0.284 0.000 2.486 124 A HA 0.675 4.999 4.320 0.007 0.000 0.300 124 A C -0.678 176.759 177.584 -0.246 0.000 1.048 124 A CA -0.990 50.802 52.037 -0.409 0.000 0.696 124 A CB 1.429 19.775 19.000 -1.089 0.000 1.278 124 A HN 0.881 nan 8.150 nan 0.000 0.405 125 E N 1.014 121.172 120.200 -0.070 0.000 2.210 125 E HA 0.468 4.822 4.350 0.007 0.000 0.266 125 E C -0.985 175.666 176.600 0.084 0.000 0.883 125 E CA -0.917 55.522 56.400 0.065 0.000 0.761 125 E CB 2.424 32.204 29.700 0.133 0.000 1.156 125 E HN 0.418 nan 8.360 nan 0.000 0.412 126 V N 3.363 123.362 119.914 0.142 0.000 2.572 126 V HA -0.028 4.096 4.120 0.007 0.000 0.291 126 V C 1.181 177.330 176.094 0.091 0.000 1.039 126 V CA 0.247 62.639 62.300 0.154 0.000 1.055 126 V CB 0.861 32.770 31.823 0.143 0.000 0.969 126 V HN 0.697 nan 8.190 nan 0.000 0.482 127 V N 1.504 121.466 119.914 0.079 0.000 3.455 127 V HA 0.397 4.521 4.120 0.007 0.000 0.250 127 V C 0.600 176.719 176.094 0.043 0.000 1.230 127 V CA 0.813 63.146 62.300 0.054 0.000 1.105 127 V CB 0.475 32.327 31.823 0.047 0.000 0.850 127 V HN 0.872 nan 8.190 nan 0.000 0.461 128 S N -0.731 114.995 115.700 0.043 0.000 2.547 128 S HA 0.833 5.306 4.470 0.007 0.000 0.270 128 S C -1.261 173.354 174.600 0.025 0.000 1.150 128 S CA -0.351 57.867 58.200 0.030 0.000 0.850 128 S CB 2.194 65.407 63.200 0.022 0.000 1.118 128 S HN 0.584 nan 8.310 nan 0.000 0.461 129 V N 1.422 121.350 119.914 0.024 0.000 2.925 129 V HA 0.804 4.928 4.120 0.007 0.000 0.311 129 V C -0.668 175.447 176.094 0.035 0.000 1.104 129 V CA -0.725 61.593 62.300 0.031 0.000 0.954 129 V CB 1.993 33.847 31.823 0.052 0.000 1.022 129 V HN 1.138 nan 8.190 nan 0.000 0.427 130 K N 2.421 122.838 120.400 0.028 0.000 2.525 130 K HA 0.555 4.879 4.320 0.007 0.000 0.254 130 K C -1.031 175.550 176.600 -0.032 0.000 0.934 130 K CA -0.805 55.485 56.287 0.005 0.000 0.802 130 K CB 2.373 34.869 32.500 -0.006 0.000 1.295 130 K HN 0.663 nan 8.250 nan 0.000 0.433 131 K N 2.493 122.855 120.400 -0.063 0.000 2.202 131 K HA 0.410 4.734 4.320 0.007 0.000 0.264 131 K C -0.837 175.706 176.600 -0.095 0.000 1.010 131 K CA -0.493 55.701 56.287 -0.156 0.000 0.940 131 K CB 0.803 33.208 32.500 -0.157 0.000 0.983 131 K HN 0.507 nan 8.250 nan 0.000 0.475 132 L N 1.298 122.456 121.223 -0.108 0.000 2.588 132 L HA 0.241 4.585 4.340 0.007 0.000 0.263 132 L C -1.370 175.474 176.870 -0.043 0.000 0.935 132 L CA -0.899 53.915 54.840 -0.044 0.000 0.891 132 L CB 1.774 43.837 42.059 0.007 0.000 1.318 132 L HN 0.290 nan 8.230 nan 0.000 0.409 133 V N 4.166 124.065 119.914 -0.024 0.000 2.479 133 V HA 0.200 4.324 4.120 0.007 0.000 0.281 133 V C 0.339 176.430 176.094 -0.005 0.000 1.031 133 V CA -0.073 62.220 62.300 -0.012 0.000 1.038 133 V CB 0.705 32.524 31.823 -0.006 0.000 0.981 133 V HN 0.666 nan 8.190 nan 0.000 0.478 134 K N 5.384 125.787 120.400 0.005 0.000 2.182 134 K HA 0.627 4.951 4.320 0.007 0.000 0.262 134 K C -0.544 176.074 176.600 0.030 0.000 0.957 134 K CA -0.798 55.496 56.287 0.012 0.000 0.842 134 K CB 1.151 33.658 32.500 0.013 0.000 1.099 134 K HN 0.655 nan 8.250 nan 0.000 0.438 135 R N 2.813 123.324 120.500 0.019 0.000 2.513 135 R HA 0.276 4.620 4.340 0.007 0.000 0.301 135 R C -1.089 175.223 176.300 0.019 0.000 0.968 135 R CA -0.702 55.410 56.100 0.020 0.000 0.872 135 R CB 1.401 31.706 30.300 0.010 0.000 1.177 135 R HN 0.861 nan 8.270 nan 0.000 0.444 136 D N 1.722 122.137 120.400 0.025 0.000 2.970 136 D HA 0.431 5.075 4.640 0.007 0.000 0.344 136 D C -0.826 175.483 176.300 0.016 0.000 1.365 136 D CA -0.777 53.235 54.000 0.020 0.000 0.910 136 D CB 1.216 42.033 40.800 0.027 0.000 1.445 136 D HN 0.527 nan 8.370 nan 0.000 0.532 141 S N 2.236 117.982 115.700 0.077 0.000 2.569 141 S HA 0.569 5.043 4.470 0.007 0.000 0.280 141 S C -0.430 174.215 174.600 0.075 0.000 1.111 141 S CA -0.983 57.281 58.200 0.107 0.000 0.887 141 S CB 2.540 65.871 63.200 0.218 0.000 1.095 141 S HN 0.392 nan 8.310 nan 0.000 0.476 142 E N 1.155 121.386 120.200 0.052 0.000 2.156 142 E HA 0.553 4.907 4.350 0.007 0.000 0.279 142 E C -1.173 175.395 176.600 -0.052 0.000 0.965 142 E CA -0.562 55.825 56.400 -0.020 0.000 0.789 142 E CB 0.754 30.424 29.700 -0.050 0.000 1.098 142 E HN 0.555 nan 8.360 nan 0.000 0.397 143 L N 3.224 124.373 121.223 -0.125 0.000 2.319 143 L HA 0.447 4.791 4.340 0.007 0.000 0.267 143 L C -0.147 176.563 176.870 -0.267 0.000 1.011 143 L CA -1.058 53.695 54.840 -0.146 0.000 0.818 143 L CB 1.694 43.670 42.059 -0.137 0.000 1.316 143 L HN 0.507 nan 8.230 nan 0.000 0.432 144 H N 1.184 120.220 119.070 -0.057 0.000 2.488 144 H HA 0.284 4.844 4.556 0.007 0.000 0.322 144 H C -0.802 174.453 175.328 -0.123 0.000 1.078 144 H CA -0.543 55.464 56.048 -0.070 0.000 1.260 144 H CB 2.128 31.849 29.762 -0.069 0.000 1.425 144 H HN 0.153 nan 8.280 nan 0.000 0.471 145 V N 5.126 125.004 119.914 -0.059 0.000 2.385 145 V HA 0.077 4.201 4.120 0.007 0.000 0.269 145 V C 0.331 176.329 176.094 -0.159 0.000 1.043 145 V CA -0.519 61.639 62.300 -0.237 0.000 0.906 145 V CB 1.091 32.787 31.823 -0.212 0.000 0.995 145 V HN 0.436 nan 8.190 nan 0.000 0.467 146 V N 6.375 126.170 119.914 -0.198 0.000 2.378 146 V HA 0.400 4.524 4.120 0.007 0.000 0.288 146 V C 0.113 176.175 176.094 -0.052 0.000 1.016 146 V CA -0.866 61.382 62.300 -0.087 0.000 0.840 146 V CB 1.483 33.245 31.823 -0.101 0.000 0.994 146 V HN 0.806 nan 8.190 nan 0.000 0.431 147 K N 3.476 123.879 120.400 0.004 0.000 2.138 147 K HA 0.877 5.200 4.320 0.007 0.000 0.263 147 K C -0.312 176.359 176.600 0.119 0.000 0.965 147 K CA -0.341 55.973 56.287 0.046 0.000 0.868 147 K CB 2.237 34.751 32.500 0.023 0.000 1.083 147 K HN 0.770 nan 8.250 nan 0.000 0.443 148 A N 2.455 125.372 122.820 0.161 0.000 2.515 148 A HA 0.587 4.911 4.320 0.007 0.000 0.296 148 A C -1.279 176.365 177.584 0.101 0.000 1.094 148 A CA -0.804 51.337 52.037 0.174 0.000 0.718 148 A CB 1.525 20.716 19.000 0.318 0.000 1.307 148 A HN 0.758 nan 8.150 nan 0.000 0.408 149 R N 0.846 121.379 120.500 0.056 0.000 2.460 149 R HA 0.647 4.991 4.340 0.007 0.000 0.303 149 R C -0.106 176.191 176.300 -0.005 0.000 0.968 149 R CA -0.236 55.875 56.100 0.019 0.000 0.889 149 R CB 1.441 31.751 30.300 0.017 0.000 1.123 149 R HN 1.021 nan 8.270 nan 0.000 0.455 150 A N 2.665 125.459 122.820 -0.043 0.000 2.401 150 A HA 0.422 4.746 4.320 0.007 0.000 0.259 150 A C 0.571 178.107 177.584 -0.080 0.000 1.103 150 A CA 0.107 52.102 52.037 -0.069 0.000 0.789 150 A CB 1.039 19.841 19.000 -0.329 0.000 1.035 150 A HN 0.980 nan 8.150 nan 0.000 0.491 151 G N 0.894 109.651 108.800 -0.071 0.000 2.543 151 G HA2 0.275 4.239 3.960 0.007 0.000 0.221 151 G HA3 0.275 4.239 3.960 0.007 0.000 0.221 151 G C -0.254 174.599 174.900 -0.080 0.000 1.902 151 G CA -0.034 45.026 45.100 -0.066 0.000 0.838 151 G HN 0.673 nan 8.290 nan 0.000 0.650 152 D N 0.606 120.954 120.400 -0.087 0.000 2.210 152 D HA 0.457 5.101 4.640 0.007 0.000 0.249 152 D C -0.643 175.452 176.300 -0.342 0.000 1.078 152 D CA -0.033 53.876 54.000 -0.152 0.000 0.875 152 D CB 2.608 43.460 40.800 0.087 0.000 1.175 152 D HN -0.056 nan 8.370 nan 0.000 0.440 153 V N 3.748 123.363 119.914 -0.497 0.000 2.357 153 V HA 0.274 4.398 4.120 0.007 0.000 0.284 153 V C 0.108 175.880 176.094 -0.536 0.000 1.018 153 V CA -0.582 61.453 62.300 -0.442 0.000 0.841 153 V CB 1.264 32.873 31.823 -0.356 0.000 0.991 153 V HN 0.407 nan 8.190 nan 0.000 0.437 154 M N 5.470 124.606 119.600 -0.774 0.000 2.227 154 M HA 0.547 5.031 4.480 0.007 0.000 0.335 154 M C -0.421 175.686 176.300 -0.322 0.000 1.053 154 M CA -0.303 54.550 55.300 -0.745 0.000 0.973 154 M CB 1.713 33.292 32.600 -1.702 0.000 1.623 154 M HN 0.545 nan 8.290 nan 0.000 0.434 155 R N 1.492 122.019 120.500 0.045 0.000 2.439 155 R HA 0.762 5.106 4.340 0.007 0.000 0.310 155 R C -0.744 175.640 176.300 0.140 0.000 0.955 155 R CA -0.237 55.888 56.100 0.041 0.000 0.853 155 R CB 1.735 31.890 30.300 -0.242 0.000 1.171 155 R HN 0.901 nan 8.270 nan 0.000 0.449 156 A N 2.346 125.196 122.820 0.051 0.000 2.272 156 A HA 0.211 4.535 4.320 0.007 0.000 0.275 156 A C 0.611 178.201 177.584 0.011 0.000 1.096 156 A CA -0.424 51.523 52.037 -0.150 0.000 0.822 156 A CB 0.488 19.290 19.000 -0.331 0.000 1.088 156 A HN 0.855 nan 8.150 nan 0.000 0.495 157 E N 0.393 120.581 120.200 -0.018 0.000 2.347 157 E HA -0.117 4.237 4.350 0.007 0.000 0.196 157 E C 1.906 178.536 176.600 0.050 0.000 1.008 157 E CA 1.392 57.810 56.400 0.030 0.000 0.852 157 E CB -0.265 29.441 29.700 0.008 0.000 0.783 157 E HN 0.737 nan 8.360 nan 0.000 0.505 158 S N 0.244 115.970 115.700 0.043 0.000 2.562 158 S HA -0.032 4.442 4.470 0.007 0.000 0.221 158 S C 0.640 175.290 174.600 0.083 0.000 0.975 158 S CA -0.482 57.747 58.200 0.048 0.000 0.918 158 S CB -0.567 62.652 63.200 0.031 0.000 0.772 158 S HN 0.154 nan 8.310 nan 0.000 0.531 159 F N 2.933 122.880 119.950 -0.004 0.000 2.529 159 F HA 0.409 4.940 4.527 0.006 0.000 0.365 159 F C 1.300 177.096 175.800 -0.007 0.000 1.102 159 F CA -0.418 57.583 58.000 0.002 0.000 1.271 159 F CB 0.682 39.671 39.000 -0.018 0.000 1.120 159 F HN -0.116 nan 8.300 nan 0.000 0.579 160 R N 4.272 124.247 120.500 -0.876 0.000 2.437 160 R HA 0.392 4.736 4.340 0.007 0.000 0.184 160 R C -0.601 175.173 176.300 -0.878 0.000 0.850 160 R CA 0.422 56.161 56.100 -0.602 0.000 1.073 160 R CB 0.147 30.270 30.300 -0.294 0.000 1.336 160 R HN 0.680 nan 8.270 nan 0.000 0.640 161 M N -0.782 118.186 119.600 -1.052 0.000 2.603 161 M HA 0.488 4.972 4.480 0.007 0.000 0.275 161 M C -1.475 174.619 176.300 -0.342 0.000 1.226 161 M CA -0.839 54.132 55.300 -0.549 0.000 0.870 161 M CB 2.733 35.233 32.600 -0.167 0.000 1.716 161 M HN 0.017 nan 8.290 nan 0.000 0.482 162 A N 1.591 124.440 122.820 0.048 0.000 2.327 162 A HA 0.673 4.997 4.320 0.007 0.000 0.283 162 A C -0.865 176.903 177.584 0.307 0.000 1.127 162 A CA -0.509 51.653 52.037 0.207 0.000 0.810 162 A CB 0.499 19.554 19.000 0.091 0.000 1.066 162 A HN 0.742 nan 8.150 nan 0.000 0.492 163 L N 2.979 124.387 121.223 0.309 0.000 2.418 163 L HA 0.197 4.541 4.340 0.007 0.000 0.274 163 L C 0.168 177.213 176.870 0.291 0.000 1.135 163 L CA 0.557 55.548 54.840 0.253 0.000 0.870 163 L CB -0.118 42.031 42.059 0.151 0.000 1.154 163 L HN 0.790 nan 8.230 nan 0.000 0.462 164 N N 4.323 123.166 118.700 0.238 0.000 2.249 164 N HA 0.302 5.046 4.740 0.007 0.000 0.296 164 N C 0.060 175.676 175.510 0.176 0.000 1.051 164 N CA -0.583 52.528 53.050 0.101 0.000 0.815 164 N CB 1.561 40.032 38.487 -0.026 0.000 1.487 164 N HN 0.647 nan 8.380 nan 0.000 0.475 165 R N 1.530 122.091 120.500 0.101 0.000 2.313 165 R HA 0.086 4.430 4.340 0.007 0.000 0.199 165 R C 1.649 178.049 176.300 0.167 0.000 0.958 165 R CA 0.448 56.660 56.100 0.187 0.000 1.047 165 R CB 0.102 30.432 30.300 0.051 0.000 0.955 165 R HN 0.643 nan 8.270 nan 0.000 0.481 166 G N 1.727 110.565 108.800 0.062 0.000 2.433 166 G HA2 -0.264 3.699 3.960 0.007 0.000 0.216 166 G HA3 -0.264 3.699 3.960 0.007 0.000 0.216 166 G C 1.280 176.165 174.900 -0.025 0.000 1.186 166 G CA 0.383 45.483 45.100 0.001 0.000 0.779 166 G HN 0.227 nan 8.290 nan 0.000 0.543 167 I N -0.157 120.353 120.570 -0.100 0.000 2.361 167 I HA -0.086 4.088 4.170 0.007 0.000 0.251 167 I C 2.413 178.396 176.117 -0.224 0.000 1.133 167 I CA 0.721 61.893 61.300 -0.214 0.000 1.413 167 I CB -0.323 37.470 38.000 -0.345 0.000 1.073 167 I HN 0.284 nan 8.210 nan 0.000 0.424 168 Y N 0.515 120.798 120.300 -0.029 0.000 2.242 168 Y HA -0.072 4.482 4.550 0.006 0.000 0.291 168 Y C 2.560 178.445 175.900 -0.025 0.000 1.137 168 Y CA 1.367 59.450 58.100 -0.028 0.000 1.181 168 Y CB -1.211 37.228 38.460 -0.035 0.000 0.989 168 Y HN 0.207 nan 8.280 nan 0.000 0.527 169 A N -0.269 122.618 122.820 0.113 0.000 1.898 169 A HA -0.114 4.210 4.320 0.007 0.000 0.216 169 A C 2.363 179.961 177.584 0.024 0.000 1.181 169 A CA 1.781 53.852 52.037 0.056 0.000 0.620 169 A CB -1.149 17.871 19.000 0.034 0.000 0.819 169 A HN 0.238 nan 8.150 nan 0.000 0.442 170 V N 0.791 120.703 119.914 -0.002 0.000 2.261 170 V HA -0.255 3.869 4.120 0.007 0.000 0.246 170 V C 2.456 178.539 176.094 -0.018 0.000 1.047 170 V CA 1.782 64.069 62.300 -0.022 0.000 1.015 170 V CB -0.729 31.065 31.823 -0.047 0.000 0.642 170 V HN 0.506 nan 8.190 nan 0.000 0.446 171 I N 0.269 120.826 120.570 -0.022 0.000 2.151 171 I HA -0.213 3.961 4.170 0.007 0.000 0.243 171 I C 2.650 178.783 176.117 0.026 0.000 1.080 171 I CA 1.695 62.992 61.300 -0.006 0.000 1.339 171 I CB -1.400 36.592 38.000 -0.014 0.000 1.039 171 I HN 0.430 nan 8.210 nan 0.000 0.409 172 E N 0.742 120.969 120.200 0.045 0.000 2.110 172 E HA -0.138 4.216 4.350 0.007 0.000 0.193 172 E C 2.313 178.939 176.600 0.043 0.000 0.988 172 E CA 1.346 57.774 56.400 0.046 0.000 0.804 172 E CB -0.297 29.432 29.700 0.048 0.000 0.745 172 E HN 0.439 nan 8.360 nan 0.000 0.458 173 S N 1.329 117.051 115.700 0.037 0.000 2.368 173 S HA -0.077 4.397 4.470 0.007 0.000 0.225 173 S C 2.226 176.869 174.600 0.072 0.000 1.030 173 S CA 0.723 58.951 58.200 0.047 0.000 0.999 173 S CB -0.246 62.970 63.200 0.027 0.000 0.844 173 S HN 0.157 nan 8.310 nan 0.000 0.459 174 L N 0.969 122.216 121.223 0.040 0.000 2.017 174 L HA -0.094 4.250 4.340 0.007 0.000 0.208 174 L C 2.254 179.192 176.870 0.114 0.000 1.073 174 L CA 1.169 56.040 54.840 0.053 0.000 0.745 174 L CB -0.608 41.446 42.059 -0.008 0.000 0.894 174 L HN 0.273 nan 8.230 nan 0.000 0.432 175 I N -0.075 120.540 120.570 0.074 0.000 2.163 175 I HA -0.317 3.857 4.170 0.007 0.000 0.243 175 I C 2.813 178.975 176.117 0.075 0.000 1.085 175 I CA 1.282 62.623 61.300 0.068 0.000 1.347 175 I CB -0.467 37.560 38.000 0.045 0.000 1.044 175 I HN 0.221 nan 8.210 nan 0.000 0.408 176 A N 0.054 122.918 122.820 0.074 0.000 1.908 176 A HA -0.298 4.026 4.320 0.007 0.000 0.218 176 A C 2.290 179.920 177.584 0.077 0.000 1.181 176 A CA 1.665 53.738 52.037 0.060 0.000 0.627 176 A CB -1.122 17.910 19.000 0.052 0.000 0.818 176 A HN 0.551 nan 8.150 nan 0.000 0.445 177 Y N 1.821 122.119 120.300 -0.002 0.000 2.097 177 Y HA -0.292 4.262 4.550 0.007 0.000 0.282 177 Y C 2.869 178.767 175.900 -0.003 0.000 1.152 177 Y CA 2.948 61.046 58.100 -0.003 0.000 1.136 177 Y CB -0.687 37.771 38.460 -0.004 0.000 0.975 177 Y HN 0.454 nan 8.280 nan 0.000 0.498 178 T N -0.607 114.047 114.554 0.167 0.000 2.946 178 T HA -0.240 4.114 4.350 0.007 0.000 0.271 178 T C 1.345 176.017 174.700 -0.047 0.000 1.104 178 T CA 1.497 63.635 62.100 0.063 0.000 1.114 178 T CB -0.552 68.376 68.868 0.100 0.000 0.867 178 T HN 0.656 nan 8.240 nan 0.000 0.513 179 R N 0.506 120.974 120.500 -0.052 0.000 2.577 179 R HA 0.734 5.078 4.340 0.007 0.000 0.344 179 R C 0.723 176.971 176.300 -0.086 0.000 1.037 179 R CA -0.249 55.817 56.100 -0.057 0.000 1.102 179 R CB 0.098 30.385 30.300 -0.022 0.000 1.313 179 R HN 0.336 nan 8.270 nan 0.000 0.561 186 L N 1.274 122.493 121.223 -0.006 0.000 2.131 186 L HA 0.129 4.473 4.340 0.007 0.000 0.206 186 L C 2.293 179.162 176.870 -0.001 0.000 1.087 186 L CA 1.821 56.659 54.840 -0.003 0.000 0.767 186 L CB -0.663 41.395 42.059 -0.003 0.000 0.917 186 L HN 0.065 nan 8.230 nan 0.000 0.441 187 V N -0.260 119.653 119.914 -0.002 0.000 2.407 187 V HA -0.229 3.895 4.120 0.007 0.000 0.248 187 V C 2.461 178.556 176.094 0.002 0.000 1.055 187 V CA 2.072 64.371 62.300 -0.001 0.000 1.049 187 V CB -0.304 31.517 31.823 -0.002 0.000 0.662 187 V HN 0.600 nan 8.190 nan 0.000 0.455 188 L N 0.911 122.134 121.223 0.000 0.000 2.027 188 L HA -0.101 4.243 4.340 0.007 0.000 0.206 188 L C 2.677 179.554 176.870 0.011 0.000 1.074 188 L CA 2.640 57.483 54.840 0.004 0.000 0.745 188 L CB -1.008 41.049 42.059 -0.004 0.000 0.898 188 L HN 0.384 nan 8.230 nan 0.000 0.433 189 R N -0.425 120.079 120.500 0.008 0.000 2.091 189 R HA -0.244 4.100 4.340 0.007 0.000 0.238 189 R C 2.191 178.497 176.300 0.010 0.000 1.136 189 R CA 1.896 58.002 56.100 0.011 0.000 0.959 189 R CB -0.402 29.902 30.300 0.007 0.000 0.856 189 R HN 0.453 nan 8.270 nan 0.000 0.437 190 E N 0.643 120.847 120.200 0.007 0.000 2.077 190 E HA -0.205 4.149 4.350 0.007 0.000 0.193 190 E C 2.016 178.621 176.600 0.008 0.000 0.989 190 E CA 1.551 57.955 56.400 0.006 0.000 0.800 190 E CB -0.201 29.501 29.700 0.003 0.000 0.746 190 E HN 0.215 nan 8.360 nan 0.000 0.452 191 R N 0.292 120.798 120.500 0.010 0.000 2.073 191 R HA -0.040 4.304 4.340 0.007 0.000 0.234 191 R C 2.148 178.458 176.300 0.017 0.000 1.134 191 R CA 1.472 57.579 56.100 0.013 0.000 0.952 191 R CB -0.707 29.602 30.300 0.015 0.000 0.850 191 R HN 0.225 nan 8.270 nan 0.000 0.433 192 I N 0.784 121.367 120.570 0.021 0.000 2.286 192 I HA -0.179 3.995 4.170 0.007 0.000 0.248 192 I C 2.183 178.310 176.117 0.016 0.000 1.115 192 I CA 1.561 62.876 61.300 0.025 0.000 1.392 192 I CB -1.425 36.596 38.000 0.034 0.000 1.065 192 I HN 0.327 nan 8.210 nan 0.000 0.418 193 A N 0.776 123.604 122.820 0.012 0.000 1.897 193 A HA -0.169 4.155 4.320 0.007 0.000 0.215 193 A C 2.212 179.799 177.584 0.005 0.000 1.181 193 A CA 1.216 53.257 52.037 0.007 0.000 0.620 193 A CB -0.477 18.526 19.000 0.005 0.000 0.821 193 A HN 0.489 nan 8.150 nan 0.000 0.443 194 E N -0.621 119.582 120.200 0.005 0.000 2.072 194 E HA -0.161 4.193 4.350 0.007 0.000 0.191 194 E C 1.959 178.561 176.600 0.004 0.000 0.985 194 E CA 1.233 57.635 56.400 0.004 0.000 0.801 194 E CB -0.274 29.428 29.700 0.004 0.000 0.750 194 E HN 0.429 nan 8.360 nan 0.000 0.452 195 M N 0.975 120.580 119.600 0.008 0.000 2.175 195 M HA -0.121 4.363 4.480 0.007 0.000 0.264 195 M C 1.990 178.293 176.300 0.005 0.000 1.063 195 M CA 1.101 56.407 55.300 0.010 0.000 1.119 195 M CB -1.170 31.440 32.600 0.017 0.000 1.377 195 M HN 0.183 nan 8.290 nan 0.000 0.415 196 N N 0.377 119.078 118.700 0.003 0.000 2.120 196 N HA -0.168 4.576 4.740 0.007 0.000 0.188 196 N C 1.838 177.343 175.510 -0.008 0.000 1.024 196 N CA 1.104 54.152 53.050 -0.003 0.000 0.852 196 N CB 0.160 38.646 38.487 -0.001 0.000 1.003 196 N HN 0.344 nan 8.380 nan 0.000 0.424 197 R N 0.342 120.837 120.500 -0.007 0.000 2.094 197 R HA -0.115 4.229 4.340 0.007 0.000 0.239 197 R C 2.366 178.655 176.300 -0.017 0.000 1.137 197 R CA 1.450 57.542 56.100 -0.013 0.000 0.943 197 R CB -0.484 29.809 30.300 -0.011 0.000 0.850 197 R HN 0.117 nan 8.270 nan 0.000 0.433 198 V N 1.079 120.987 119.914 -0.011 0.000 2.255 198 V HA -0.293 3.831 4.120 0.007 0.000 0.247 198 V C 2.506 178.591 176.094 -0.017 0.000 1.051 198 V CA 2.050 64.343 62.300 -0.012 0.000 1.018 198 V CB -0.916 30.906 31.823 -0.001 0.000 0.641 198 V HN 0.462 nan 8.190 nan 0.000 0.445 199 A N 0.008 122.821 122.820 -0.012 0.000 1.892 199 A HA -0.283 4.041 4.320 0.007 0.000 0.218 199 A C 2.375 179.943 177.584 -0.026 0.000 1.188 199 A CA 2.264 54.291 52.037 -0.018 0.000 0.631 199 A CB -0.555 18.436 19.000 -0.015 0.000 0.822 199 A HN 0.550 nan 8.150 nan 0.000 0.447 200 R N -0.743 119.742 120.500 -0.025 0.000 2.092 200 R HA -0.091 4.253 4.340 0.007 0.000 0.231 200 R C 2.389 178.666 176.300 -0.038 0.000 1.119 200 R CA 1.445 57.529 56.100 -0.028 0.000 0.970 200 R CB -0.284 30.001 30.300 -0.025 0.000 0.864 200 R HN 0.652 nan 8.270 nan 0.000 0.440 201 K N 1.060 121.434 120.400 -0.043 0.000 2.026 201 K HA -0.123 4.201 4.320 0.007 0.000 0.208 201 K C 1.816 178.379 176.600 -0.062 0.000 1.048 201 K CA 1.898 58.150 56.287 -0.060 0.000 0.929 201 K CB 0.170 32.634 32.500 -0.059 0.000 0.713 201 K HN 0.227 nan 8.250 nan 0.000 0.439 202 V N -3.083 116.796 119.914 -0.059 0.000 3.645 202 V HA 0.390 4.514 4.120 0.007 0.000 0.275 202 V C 0.696 176.730 176.094 -0.099 0.000 1.356 202 V CA 0.132 62.381 62.300 -0.084 0.000 1.051 202 V CB 0.360 32.135 31.823 -0.080 0.000 0.828 202 V HN 0.233 nan 8.190 nan 0.000 0.441 203 G N -0.158 108.603 108.800 -0.065 0.000 2.642 203 G HA2 0.672 4.636 3.960 0.007 0.000 0.291 203 G HA3 0.672 4.636 3.960 0.007 0.000 0.291 203 G C -0.012 174.863 174.900 -0.043 0.000 1.345 203 G CA -0.219 44.847 45.100 -0.056 0.000 1.043 203 G HN 0.724 nan 8.290 nan 0.000 0.528 204 G N -1.585 107.196 108.800 -0.031 0.000 2.938 204 G HA2 0.556 4.520 3.960 0.007 0.000 0.258 204 G HA3 0.556 4.520 3.960 0.007 0.000 0.258 204 G C -1.758 173.132 174.900 -0.017 0.000 1.356 204 G CA -0.820 44.269 45.100 -0.018 0.000 1.052 204 G HN 0.313 nan 8.290 nan 0.000 0.550 205 P HA -0.004 nan 4.420 nan 0.000 0.219 205 P C 1.812 179.102 177.300 -0.017 0.000 1.150 205 P CA 0.808 63.900 63.100 -0.013 0.000 0.814 205 P CB 0.210 31.905 31.700 -0.008 0.000 0.787 206 R N -0.122 120.367 120.500 -0.018 0.000 2.081 206 R HA -0.130 4.213 4.340 0.007 0.000 0.235 206 R C 2.149 178.431 176.300 -0.030 0.000 1.131 206 R CA 1.347 57.433 56.100 -0.024 0.000 0.960 206 R CB -0.556 29.730 30.300 -0.024 0.000 0.856 206 R HN 0.223 nan 8.270 nan 0.000 0.436 207 E N 0.617 120.798 120.200 -0.031 0.000 2.072 207 E HA -0.143 4.211 4.350 0.007 0.000 0.191 207 E C 1.819 178.401 176.600 -0.030 0.000 0.985 207 E CA 1.305 57.684 56.400 -0.034 0.000 0.801 207 E CB 0.104 29.784 29.700 -0.034 0.000 0.750 207 E HN 0.144 nan 8.360 nan 0.000 0.452 208 K N 0.174 120.558 120.400 -0.025 0.000 2.097 208 K HA -0.153 4.171 4.320 0.007 0.000 0.205 208 K C 2.074 178.661 176.600 -0.023 0.000 1.050 208 K CA 1.277 57.551 56.287 -0.022 0.000 0.938 208 K CB 0.017 32.505 32.500 -0.019 0.000 0.718 208 K HN -0.041 nan 8.250 nan 0.000 0.442 209 E N 1.016 121.201 120.200 -0.024 0.000 2.072 209 E HA -0.109 4.245 4.350 0.007 0.000 0.191 209 E C 1.729 178.308 176.600 -0.034 0.000 0.985 209 E CA 1.495 57.879 56.400 -0.026 0.000 0.801 209 E CB -0.259 29.426 29.700 -0.024 0.000 0.750 209 E HN 0.243 nan 8.360 nan 0.000 0.452 210 A N 0.732 123.529 122.820 -0.039 0.000 1.892 210 A HA -0.217 4.107 4.320 0.007 0.000 0.218 210 A C 2.205 179.759 177.584 -0.050 0.000 1.188 210 A CA 2.194 54.200 52.037 -0.050 0.000 0.631 210 A CB -0.562 18.407 19.000 -0.052 0.000 0.822 210 A HN 0.311 nan 8.150 nan 0.000 0.447 211 M N -1.054 118.524 119.600 -0.037 0.000 2.175 211 M HA -0.080 4.404 4.480 0.007 0.000 0.264 211 M C 2.204 178.489 176.300 -0.025 0.000 1.063 211 M CA 1.600 56.883 55.300 -0.028 0.000 1.119 211 M CB -1.206 31.383 32.600 -0.019 0.000 1.377 211 M HN 0.590 nan 8.290 nan 0.000 0.415 212 R N 0.410 120.895 120.500 -0.025 0.000 2.073 212 R HA -0.135 4.208 4.340 0.007 0.000 0.234 212 R C 2.268 178.552 176.300 -0.026 0.000 1.134 212 R CA 1.538 57.627 56.100 -0.020 0.000 0.952 212 R CB -0.074 30.215 30.300 -0.018 0.000 0.850 212 R HN 0.307 nan 8.270 nan 0.000 0.433 213 R N 0.109 120.585 120.500 -0.039 0.000 2.091 213 R HA -0.131 4.213 4.340 0.007 0.000 0.238 213 R C 2.354 178.609 176.300 -0.074 0.000 1.136 213 R CA 1.879 57.946 56.100 -0.055 0.000 0.959 213 R CB -0.386 29.873 30.300 -0.068 0.000 0.856 213 R HN 0.336 nan 8.270 nan 0.000 0.437 214 I N 0.383 120.903 120.570 -0.082 0.000 2.233 214 I HA -0.246 3.928 4.170 0.007 0.000 0.243 214 I C 2.225 178.340 176.117 -0.003 0.000 1.093 214 I CA 1.265 62.506 61.300 -0.098 0.000 1.380 214 I CB -0.284 37.664 38.000 -0.086 0.000 1.067 214 I HN 0.077 nan 8.210 nan 0.000 0.413 215 I N 0.481 121.055 120.570 0.007 0.000 2.208 215 I HA -0.338 3.836 4.170 0.007 0.000 0.245 215 I C 2.731 178.867 176.117 0.032 0.000 1.097 215 I CA 1.462 62.779 61.300 0.028 0.000 1.363 215 I CB -0.465 37.545 38.000 0.015 0.000 1.051 215 I HN 0.328 nan 8.210 nan 0.000 0.413 216 Q N 1.058 120.867 119.800 0.014 0.000 2.045 216 Q HA -0.282 4.062 4.340 0.007 0.000 0.206 216 Q C 2.347 178.370 176.000 0.038 0.000 0.991 216 Q CA 2.416 58.229 55.803 0.016 0.000 0.851 216 Q CB -0.206 28.532 28.738 -0.000 0.000 0.911 216 Q HN 0.567 nan 8.270 nan 0.000 0.418 217 A N 0.279 123.125 122.820 0.044 0.000 1.972 217 A HA -0.146 4.178 4.320 0.007 0.000 0.219 217 A C 2.016 179.719 177.584 0.197 0.000 1.169 217 A CA 1.118 53.223 52.037 0.114 0.000 0.635 217 A CB -0.579 18.471 19.000 0.084 0.000 0.810 217 A HN 0.465 nan 8.150 nan 0.000 0.446 218 L N -0.829 120.503 121.223 0.183 0.000 2.056 218 L HA -0.176 4.168 4.340 0.007 0.000 0.207 218 L C 2.618 179.528 176.870 0.068 0.000 1.078 218 L CA 1.444 56.367 54.840 0.139 0.000 0.749 218 L CB -0.577 41.557 42.059 0.125 0.000 0.901 218 L HN 0.469 nan 8.230 nan 0.000 0.433 219 E N -0.186 120.046 120.200 0.053 0.000 2.070 219 E HA -0.139 4.215 4.350 0.007 0.000 0.197 219 E C 1.028 177.646 176.600 0.029 0.000 1.004 219 E CA 1.131 57.550 56.400 0.032 0.000 0.805 219 E CB -0.063 29.652 29.700 0.025 0.000 0.744 219 E HN 0.437 nan 8.360 nan 0.000 0.451 220 S N 0.000 115.723 115.700 0.039 0.000 2.498 220 S HA 0.000 4.474 4.470 0.007 0.000 0.327 220 S CA 0.000 58.222 58.200 0.036 0.000 1.107 220 S CB 0.000 63.224 63.200 0.040 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517