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 1qxt_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LTYGVQCFSR YPDHMKQHDF FKSAMPEGYV QEATISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.966 174.900 0.110 0.000 0.946 4 G CA 0.000 45.102 45.100 0.004 0.000 0.502 5 E N 1.095 121.329 120.200 0.057 0.000 2.204 5 E HA -0.027 4.322 4.350 -0.002 0.000 0.194 5 E C 2.228 178.913 176.600 0.142 0.000 0.989 5 E CA 1.463 57.917 56.400 0.089 0.000 0.824 5 E CB 0.057 29.752 29.700 -0.008 0.000 0.756 5 E HN 0.739 nan 8.360 nan 0.000 0.477 6 E N 0.219 120.451 120.200 0.054 0.000 2.204 6 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 6 E C 1.681 178.264 176.600 -0.029 0.000 0.990 6 E CA 0.832 57.237 56.400 0.009 0.000 0.821 6 E CB -0.250 29.429 29.700 -0.035 0.000 0.750 6 E HN 0.298 nan 8.360 nan 0.000 0.477 7 L N -0.361 120.806 121.223 -0.093 0.000 2.610 7 L HA 0.092 4.431 4.340 -0.002 0.000 0.232 7 L C 0.813 177.447 176.870 -0.392 0.000 1.149 7 L CA 0.303 54.932 54.840 -0.351 0.000 0.872 7 L CB 0.003 41.606 42.059 -0.760 0.000 0.992 7 L HN 0.110 nan 8.230 nan 0.000 0.447 8 F N -1.606 118.360 119.950 0.026 0.000 2.683 8 F HA 0.061 4.589 4.527 0.001 0.000 0.306 8 F C 2.180 178.027 175.800 0.079 0.000 1.102 8 F CA 0.066 58.121 58.000 0.092 0.000 1.244 8 F CB -0.157 38.869 39.000 0.043 0.000 1.029 8 F HN -0.008 nan 8.300 nan 0.000 0.545 9 T N -2.598 112.054 114.554 0.163 0.000 2.962 9 T HA 0.193 4.542 4.350 -0.002 0.000 0.270 9 T C 1.240 175.998 174.700 0.096 0.000 1.088 9 T CA 0.890 63.051 62.100 0.102 0.000 1.127 9 T CB -0.211 68.689 68.868 0.053 0.000 0.883 9 T HN 0.223 nan 8.240 nan 0.000 0.493 10 G N 0.345 109.213 108.800 0.113 0.000 3.217 10 G HA2 0.561 4.520 3.960 -0.002 0.000 0.213 10 G HA3 0.561 4.520 3.960 -0.002 0.000 0.213 10 G C -1.232 173.758 174.900 0.151 0.000 1.294 10 G CA -0.748 44.419 45.100 0.112 0.000 0.987 10 G HN 0.198 nan 8.290 nan 0.000 0.584 11 V N 0.684 120.668 119.914 0.116 0.000 2.408 11 V HA 0.382 4.501 4.120 -0.002 0.000 0.267 11 V C -0.143 176.002 176.094 0.085 0.000 1.047 11 V CA -0.357 62.002 62.300 0.098 0.000 0.937 11 V CB 0.865 32.723 31.823 0.057 0.000 0.999 11 V HN 0.370 nan 8.190 nan 0.000 0.472 12 V N 8.328 128.310 119.914 0.114 0.000 2.417 12 V HA 0.411 4.529 4.120 -0.002 0.000 0.291 12 V C -2.048 174.045 176.094 -0.002 0.000 1.024 12 V CA -1.876 60.498 62.300 0.123 0.000 0.861 12 V CB 2.036 34.052 31.823 0.322 0.000 0.985 12 V HN 0.719 nan 8.190 nan 0.000 0.436 13 P HA 0.364 nan 4.420 nan 0.000 0.271 13 P C -0.875 176.373 177.300 -0.087 0.000 1.218 13 P CA 0.013 63.071 63.100 -0.070 0.000 0.780 13 P CB 1.224 32.898 31.700 -0.044 0.000 0.901 14 I N 2.568 123.062 120.570 -0.127 0.000 2.569 14 I HA 0.429 4.598 4.170 -0.002 0.000 0.296 14 I C 0.026 176.088 176.117 -0.092 0.000 1.028 14 I CA -0.970 60.267 61.300 -0.106 0.000 1.082 14 I CB 1.933 39.845 38.000 -0.148 0.000 1.264 14 I HN 0.102 nan 8.210 nan 0.000 0.429 15 L N 6.158 127.347 121.223 -0.057 0.000 2.406 15 L HA 0.601 4.940 4.340 -0.002 0.000 0.272 15 L C -1.176 175.702 176.870 0.013 0.000 0.980 15 L CA -0.748 54.072 54.840 -0.034 0.000 0.831 15 L CB 2.180 44.220 42.059 -0.033 0.000 1.253 15 L HN 0.264 nan 8.230 nan 0.000 0.406 16 V N 2.757 122.706 119.914 0.058 0.000 2.487 16 V HA 0.514 4.633 4.120 -0.002 0.000 0.298 16 V C -0.610 175.576 176.094 0.152 0.000 1.028 16 V CA -0.661 61.728 62.300 0.149 0.000 0.860 16 V CB 2.113 34.142 31.823 0.342 0.000 0.991 16 V HN 0.583 nan 8.190 nan 0.000 0.427 17 E N 4.123 124.393 120.200 0.117 0.000 2.241 17 E HA 0.537 4.886 4.350 -0.002 0.000 0.263 17 E C -1.399 175.248 176.600 0.078 0.000 0.882 17 E CA -0.633 55.824 56.400 0.095 0.000 0.769 17 E CB 2.826 32.558 29.700 0.053 0.000 1.185 17 E HN 0.520 nan 8.360 nan 0.000 0.415 18 L N 2.576 123.843 121.223 0.073 0.000 2.362 18 L HA 0.549 4.888 4.340 -0.002 0.000 0.275 18 L C -1.192 175.616 176.870 -0.102 0.000 0.998 18 L CA -0.298 54.545 54.840 0.005 0.000 0.820 18 L CB 1.595 43.674 42.059 0.034 0.000 1.270 18 L HN 0.162 nan 8.230 nan 0.000 0.415 19 D N 4.202 124.501 120.400 -0.169 0.000 2.425 19 D HA 0.636 5.275 4.640 -0.002 0.000 0.240 19 D C -0.305 175.741 176.300 -0.424 0.000 1.080 19 D CA -0.019 53.822 54.000 -0.265 0.000 0.836 19 D CB 2.018 42.733 40.800 -0.143 0.000 1.125 19 D HN 0.817 nan 8.370 nan 0.000 0.525 20 G N 0.604 108.883 108.800 -0.868 0.000 2.511 20 G HA2 0.499 4.458 3.960 -0.002 0.000 0.318 20 G HA3 0.499 4.458 3.960 -0.002 0.000 0.318 20 G C -1.159 173.379 174.900 -0.603 0.000 1.210 20 G CA -0.432 44.081 45.100 -0.978 0.000 0.969 20 G HN 0.253 nan 8.290 nan 0.000 0.484 21 D N 0.146 120.435 120.400 -0.186 0.000 2.375 21 D HA 0.349 4.987 4.640 -0.002 0.000 0.241 21 D C -1.182 175.215 176.300 0.162 0.000 1.361 21 D CA -0.175 53.848 54.000 0.039 0.000 0.995 21 D CB 1.639 42.444 40.800 0.008 0.000 1.312 21 D HN 0.139 nan 8.370 nan 0.000 0.576 22 V N 3.918 123.991 119.914 0.266 0.000 2.378 22 V HA 0.322 4.441 4.120 -0.002 0.000 0.288 22 V C 0.241 176.452 176.094 0.195 0.000 1.016 22 V CA -0.909 61.515 62.300 0.207 0.000 0.840 22 V CB 1.275 33.141 31.823 0.072 0.000 0.994 22 V HN 0.574 nan 8.190 nan 0.000 0.431 23 N N 4.260 123.078 118.700 0.197 0.000 2.686 23 N HA -0.211 4.528 4.740 -0.002 0.000 0.261 23 N C 1.203 176.766 175.510 0.088 0.000 1.001 23 N CA 1.665 54.817 53.050 0.170 0.000 0.764 23 N CB -0.926 37.676 38.487 0.191 0.000 0.898 23 N HN 1.453 nan 8.380 nan 0.000 0.544 24 G N -1.680 107.140 108.800 0.032 0.000 2.205 24 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.261 24 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.261 24 G C -0.157 174.645 174.900 -0.164 0.000 0.980 24 G CA 0.566 45.610 45.100 -0.093 0.000 0.632 24 G HN 0.725 nan 8.290 nan 0.000 0.533 25 H N 1.033 120.141 119.070 0.063 0.000 2.597 25 H HA 0.557 5.112 4.556 -0.002 0.000 0.303 25 H C 0.308 175.731 175.328 0.159 0.000 1.057 25 H CA -0.355 55.739 56.048 0.077 0.000 1.261 25 H CB 0.888 30.671 29.762 0.034 0.000 1.397 25 H HN 0.207 nan 8.280 nan 0.000 0.461 26 K N 3.762 124.293 120.400 0.218 0.000 2.172 26 K HA 0.369 4.688 4.320 -0.002 0.000 0.276 26 K C -0.841 175.911 176.600 0.253 0.000 1.013 26 K CA -0.542 55.843 56.287 0.164 0.000 0.913 26 K CB 1.023 33.555 32.500 0.054 0.000 1.055 26 K HN 0.442 nan 8.250 nan 0.000 0.461 27 F N -2.038 117.908 119.950 -0.008 0.000 2.715 27 F HA 0.661 5.188 4.527 -0.001 0.000 0.318 27 F C -1.044 174.748 175.800 -0.013 0.000 1.141 27 F CA -1.011 56.978 58.000 -0.019 0.000 0.950 27 F CB 1.504 40.467 39.000 -0.063 0.000 1.374 27 F HN 0.234 nan 8.300 nan 0.000 0.477 28 S N 0.659 116.423 115.700 0.106 0.000 2.540 28 S HA 0.768 5.237 4.470 -0.002 0.000 0.275 28 S C -1.620 173.099 174.600 0.199 0.000 1.123 28 S CA -0.703 57.513 58.200 0.027 0.000 0.907 28 S CB 2.054 65.270 63.200 0.027 0.000 1.081 28 S HN 0.643 nan 8.310 nan 0.000 0.476 29 V N 2.081 122.108 119.914 0.189 0.000 2.588 29 V HA 0.694 4.813 4.120 -0.002 0.000 0.304 29 V C -0.268 175.987 176.094 0.269 0.000 1.042 29 V CA -0.572 61.916 62.300 0.314 0.000 0.877 29 V CB 1.991 34.056 31.823 0.402 0.000 0.996 29 V HN 0.802 nan 8.190 nan 0.000 0.425 30 S N 2.928 118.796 115.700 0.280 0.000 2.449 30 S HA 0.827 5.295 4.470 -0.002 0.000 0.310 30 S C -0.081 174.652 174.600 0.221 0.000 1.096 30 S CA -0.124 58.197 58.200 0.203 0.000 1.095 30 S CB 1.205 64.479 63.200 0.123 0.000 1.007 30 S HN 1.130 nan 8.310 nan 0.000 0.474 31 G N 3.116 112.014 108.800 0.164 0.000 2.566 31 G HA2 0.655 4.614 3.960 -0.002 0.000 0.311 31 G HA3 0.655 4.614 3.960 -0.002 0.000 0.311 31 G C -1.453 173.343 174.900 -0.173 0.000 1.322 31 G CA -0.573 44.471 45.100 -0.092 0.000 0.969 31 G HN 0.652 nan 8.290 nan 0.000 0.490 32 E N -0.135 119.892 120.200 -0.289 0.000 2.367 32 E HA 0.738 5.087 4.350 -0.002 0.000 0.273 32 E C -0.013 176.424 176.600 -0.272 0.000 0.903 32 E CA -0.723 55.550 56.400 -0.211 0.000 0.764 32 E CB 2.816 32.432 29.700 -0.140 0.000 1.252 32 E HN 0.933 nan 8.360 nan 0.000 0.446 33 G N 1.145 109.815 108.800 -0.217 0.000 2.336 33 G HA2 0.283 4.242 3.960 -0.002 0.000 0.286 33 G HA3 0.283 4.242 3.960 -0.002 0.000 0.286 33 G C -1.757 173.017 174.900 -0.211 0.000 1.269 33 G CA -0.728 44.237 45.100 -0.225 0.000 0.873 33 G HN 0.563 nan 8.290 nan 0.000 0.494 34 E N -1.238 118.816 120.200 -0.244 0.000 2.383 34 E HA 0.656 5.005 4.350 -0.002 0.000 0.275 34 E C -0.399 175.955 176.600 -0.410 0.000 0.918 34 E CA -0.999 55.238 56.400 -0.271 0.000 0.764 34 E CB 2.305 31.907 29.700 -0.165 0.000 1.252 34 E HN 1.172 nan 8.360 nan 0.000 0.449 35 G N 0.702 109.133 108.800 -0.615 0.000 2.542 35 G HA2 0.441 4.400 3.960 -0.002 0.000 0.311 35 G HA3 0.441 4.400 3.960 -0.002 0.000 0.311 35 G C -1.506 173.237 174.900 -0.261 0.000 1.298 35 G CA -0.497 44.081 45.100 -0.871 0.000 0.973 35 G HN 0.460 nan 8.290 nan 0.000 0.487 36 D N 1.523 121.929 120.400 0.011 0.000 2.375 36 D HA 0.437 5.076 4.640 -0.002 0.000 0.259 36 D C 1.208 177.687 176.300 0.299 0.000 1.235 36 D CA -0.168 53.967 54.000 0.224 0.000 0.924 36 D CB 1.352 42.296 40.800 0.239 0.000 1.143 36 D HN 0.358 nan 8.370 nan 0.000 0.529 37 A N 2.219 125.295 122.820 0.426 0.000 2.024 37 A HA -0.146 4.172 4.320 -0.002 0.000 0.220 37 A C 1.959 179.610 177.584 0.112 0.000 1.164 37 A CA 1.632 53.852 52.037 0.305 0.000 0.643 37 A CB -0.326 18.846 19.000 0.287 0.000 0.806 37 A HN 0.528 nan 8.150 nan 0.000 0.451 38 T N -1.387 113.159 114.554 -0.014 0.000 2.833 38 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 38 T C 0.988 175.401 174.700 -0.478 0.000 1.054 38 T CA 1.753 63.664 62.100 -0.315 0.000 1.135 38 T CB -0.359 68.170 68.868 -0.564 0.000 0.869 38 T HN 0.681 nan 8.240 nan 0.000 0.466 39 Y N -0.288 120.099 120.300 0.144 0.000 2.500 39 Y HA 0.471 5.020 4.550 -0.002 0.000 0.246 39 Y C 1.666 177.687 175.900 0.201 0.000 1.146 39 Y CA -0.859 57.335 58.100 0.157 0.000 1.230 39 Y CB -0.062 38.496 38.460 0.164 0.000 1.214 39 Y HN 0.201 nan 8.280 nan 0.000 0.526 40 G N 1.582 110.530 108.800 0.247 0.000 2.305 40 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.287 40 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.287 40 G C 0.157 175.169 174.900 0.186 0.000 1.036 40 G CA 0.491 45.722 45.100 0.217 0.000 0.887 40 G HN 0.368 nan 8.290 nan 0.000 0.505 41 K N -0.379 120.103 120.400 0.137 0.000 2.185 41 K HA 0.724 5.043 4.320 -0.002 0.000 0.269 41 K C -0.122 176.363 176.600 -0.191 0.000 0.987 41 K CA -0.837 55.371 56.287 -0.131 0.000 0.865 41 K CB 0.581 33.061 32.500 -0.034 0.000 1.090 41 K HN 0.164 nan 8.250 nan 0.000 0.450 42 L N 3.508 124.542 121.223 -0.315 0.000 2.376 42 L HA 0.387 4.726 4.340 -0.002 0.000 0.275 42 L C -0.742 175.962 176.870 -0.277 0.000 0.987 42 L CA -0.726 53.947 54.840 -0.277 0.000 0.828 42 L CB 2.238 44.187 42.059 -0.184 0.000 1.249 42 L HN 0.724 nan 8.230 nan 0.000 0.409 43 T N 1.742 116.145 114.554 -0.251 0.000 2.815 43 T HA 0.801 5.149 4.350 -0.002 0.000 0.289 43 T C -0.606 173.957 174.700 -0.228 0.000 1.000 43 T CA -0.610 61.363 62.100 -0.211 0.000 0.958 43 T CB 1.152 69.914 68.868 -0.177 0.000 0.944 43 T HN 0.281 nan 8.240 nan 0.000 0.442 44 L N 1.984 123.065 121.223 -0.237 0.000 2.409 44 L HA 0.661 5.000 4.340 -0.002 0.000 0.262 44 L C -0.431 176.188 176.870 -0.419 0.000 0.992 44 L CA -0.984 53.622 54.840 -0.391 0.000 0.817 44 L CB 2.853 44.592 42.059 -0.532 0.000 1.350 44 L HN 0.582 nan 8.230 nan 0.000 0.411 45 K N 2.164 122.260 120.400 -0.508 0.000 2.450 45 K HA 0.547 4.866 4.320 -0.002 0.000 0.257 45 K C -1.738 174.589 176.600 -0.455 0.000 0.953 45 K CA -0.387 55.692 56.287 -0.347 0.000 0.844 45 K CB 0.958 33.349 32.500 -0.181 0.000 1.103 45 K HN 0.325 nan 8.250 nan 0.000 0.429 46 F N 5.171 125.062 119.950 -0.099 0.000 2.420 46 F HA 0.480 5.006 4.527 -0.001 0.000 0.342 46 F C 0.181 175.938 175.800 -0.071 0.000 1.113 46 F CA -0.782 57.182 58.000 -0.059 0.000 1.059 46 F CB 1.184 40.147 39.000 -0.062 0.000 1.128 46 F HN 0.223 nan 8.300 nan 0.000 0.475 47 I N 2.970 123.717 120.570 0.295 0.000 2.498 47 I HA 0.231 4.400 4.170 -0.002 0.000 0.290 47 I C -0.861 175.515 176.117 0.432 0.000 1.032 47 I CA -0.764 60.715 61.300 0.299 0.000 1.073 47 I CB 1.883 39.977 38.000 0.157 0.000 1.251 47 I HN 0.554 nan 8.210 nan 0.000 0.426 48 C N 5.219 124.833 119.300 0.522 0.000 2.442 48 C HA 0.223 4.681 4.460 -0.002 0.000 0.362 48 C C 1.819 176.958 174.990 0.248 0.000 1.242 48 C CA -0.036 59.221 59.018 0.397 0.000 1.741 48 C CB -0.633 27.303 27.740 0.326 0.000 2.378 48 C HN 0.982 nan 8.230 nan 0.000 0.549 49 T N 0.802 115.477 114.554 0.202 0.000 3.088 49 T HA -0.064 4.285 4.350 -0.002 0.000 0.259 49 T C 1.251 176.017 174.700 0.111 0.000 1.122 49 T CA 1.289 63.470 62.100 0.136 0.000 1.095 49 T CB -0.359 68.576 68.868 0.112 0.000 0.930 49 T HN 0.835 nan 8.240 nan 0.000 0.508 50 T N -2.116 112.514 114.554 0.127 0.000 3.086 50 T HA 0.609 4.958 4.350 -0.002 0.000 0.250 50 T C 1.314 176.067 174.700 0.088 0.000 1.074 50 T CA 0.196 62.359 62.100 0.105 0.000 0.988 50 T CB 0.116 69.060 68.868 0.127 0.000 0.988 50 T HN 0.824 nan 8.240 nan 0.000 0.530 51 G N 1.624 110.478 108.800 0.090 0.000 2.390 51 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.202 51 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.202 51 G C -1.397 173.535 174.900 0.053 0.000 1.210 51 G CA -0.929 44.209 45.100 0.064 0.000 1.271 51 G HN 0.463 nan 8.290 nan 0.000 0.543 52 K N 0.299 120.700 120.400 0.002 0.000 2.249 52 K HA 0.540 4.859 4.320 -0.002 0.000 0.280 52 K C -0.307 176.207 176.600 -0.145 0.000 1.033 52 K CA -0.506 55.749 56.287 -0.053 0.000 0.946 52 K CB 1.793 34.237 32.500 -0.093 0.000 1.005 52 K HN 0.377 nan 8.250 nan 0.000 0.469 53 L N 6.098 127.178 121.223 -0.239 0.000 2.360 53 L HA 0.113 4.452 4.340 -0.002 0.000 0.276 53 L C -1.454 175.143 176.870 -0.454 0.000 1.121 53 L CA -1.281 53.245 54.840 -0.524 0.000 0.845 53 L CB 0.804 42.357 42.059 -0.843 0.000 1.143 53 L HN 0.569 nan 8.230 nan 0.000 0.452 54 P HA -0.030 nan 4.420 nan 0.000 0.237 54 P C -0.247 176.800 177.300 -0.422 0.000 1.178 54 P CA 0.603 63.439 63.100 -0.439 0.000 0.766 54 P CB 0.088 31.483 31.700 -0.509 0.000 0.876 55 V N -5.071 114.477 119.914 -0.610 0.000 3.074 55 V HA 0.697 4.816 4.120 -0.002 0.000 0.314 55 V C -3.167 172.556 176.094 -0.617 0.000 1.117 55 V CA -3.350 58.532 62.300 -0.697 0.000 1.014 55 V CB 1.386 32.863 31.823 -0.576 0.000 1.057 55 V HN -0.324 nan 8.190 nan 0.000 0.438 56 P HA 0.277 nan 4.420 nan 0.000 0.274 56 P C -0.228 176.959 177.300 -0.188 0.000 1.231 56 P CA 0.012 62.955 63.100 -0.262 0.000 0.790 56 P CB 0.513 32.104 31.700 -0.183 0.000 0.951 57 W N 2.787 124.107 121.300 0.033 0.000 2.338 57 W HA -0.113 4.546 4.660 -0.002 0.000 0.304 57 W C -0.725 175.817 176.519 0.039 0.000 1.212 57 W CA 1.458 58.842 57.345 0.064 0.000 1.264 57 W CB -2.380 27.211 29.460 0.218 0.000 1.142 57 W HN 0.556 nan 8.180 nan 0.000 0.512 58 P HA -0.181 nan 4.420 nan 0.000 0.220 58 P C 1.632 179.080 177.300 0.248 0.000 1.148 58 P CA 2.662 65.903 63.100 0.234 0.000 0.803 58 P CB -0.429 31.413 31.700 0.237 0.000 0.782 59 T N -3.590 111.012 114.554 0.080 0.000 2.995 59 T HA -0.030 4.319 4.350 -0.002 0.000 0.269 59 T C 1.515 176.489 174.700 0.456 0.000 1.091 59 T CA 0.875 63.130 62.100 0.259 0.000 1.128 59 T CB -0.945 67.991 68.868 0.114 0.000 0.891 59 T HN 0.076 nan 8.240 nan 0.000 0.492 60 L N 0.549 121.912 121.223 0.233 0.000 2.607 60 L HA 0.241 4.580 4.340 -0.002 0.000 0.228 60 L C 2.441 179.359 176.870 0.080 0.000 1.123 60 L CA -0.131 54.797 54.840 0.147 0.000 0.890 60 L CB -0.114 41.950 42.059 0.009 0.000 1.103 60 L HN 0.126 nan 8.230 nan 0.000 0.468 61 V N 0.518 120.464 119.914 0.053 0.000 2.287 61 V HA -0.333 3.785 4.120 -0.002 0.000 0.248 61 V C 2.828 178.892 176.094 -0.050 0.000 1.053 61 V CA 2.736 64.950 62.300 -0.143 0.000 1.027 61 V CB -0.883 30.611 31.823 -0.548 0.000 0.646 61 V HN 0.697 nan 8.190 nan 0.000 0.447 62 T N -3.082 111.530 114.554 0.097 0.000 2.821 62 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 62 T C 1.789 176.607 174.700 0.197 0.000 1.046 62 T CA 2.033 64.228 62.100 0.158 0.000 1.139 62 T CB -0.666 68.288 68.868 0.145 0.000 0.871 62 T HN 0.446 nan 8.240 nan 0.000 0.454 63 T N 2.228 116.891 114.554 0.182 0.000 2.777 63 T HA 0.155 4.504 4.350 -0.002 0.000 0.266 63 T C 1.796 176.703 174.700 0.346 0.000 1.040 63 T CA 1.221 63.448 62.100 0.212 0.000 1.141 63 T CB -0.413 68.537 68.868 0.136 0.000 0.868 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 L N 1.113 122.417 121.223 0.135 0.000 2.395 64 L HA 0.045 4.384 4.340 -0.002 0.000 0.218 64 L C 2.546 179.523 176.870 0.178 0.000 1.130 64 L CA 1.089 55.946 54.840 0.028 0.000 0.826 64 L CB -0.416 41.325 42.059 -0.530 0.000 0.941 64 L HN 0.412 nan 8.230 nan 0.000 0.451 65 T N -5.204 109.483 114.554 0.221 0.000 2.985 65 T HA -0.052 4.297 4.350 -0.002 0.000 0.254 65 T C 1.629 176.504 174.700 0.291 0.000 1.021 65 T CA -0.088 62.153 62.100 0.235 0.000 0.957 65 T CB -0.256 68.696 68.868 0.141 0.000 1.047 65 T HN 0.315 nan 8.240 nan 0.000 0.511 66 Y N 2.126 122.527 120.300 0.168 0.000 2.497 66 Y HA 0.396 4.946 4.550 -0.001 0.000 0.292 66 Y C 2.014 178.052 175.900 0.229 0.000 1.137 66 Y CA -0.111 58.111 58.100 0.205 0.000 1.285 66 Y CB -1.069 37.584 38.460 0.320 0.000 0.991 66 Y HN 0.163 nan 8.280 nan 0.000 0.556 67 G N 0.612 109.416 108.800 0.006 0.000 2.623 67 G HA2 0.003 3.962 3.960 -0.002 0.000 0.214 67 G HA3 0.003 3.962 3.960 -0.002 0.000 0.214 67 G C 0.890 175.840 174.900 0.083 0.000 1.138 67 G CA 0.761 45.834 45.100 -0.044 0.000 0.794 67 G HN 0.554 nan 8.290 nan 0.000 0.535 68 V N -2.280 117.722 119.914 0.147 0.000 3.099 68 V HA 0.318 4.437 4.120 -0.002 0.000 0.356 68 V C 1.405 177.589 176.094 0.150 0.000 1.364 68 V CA -0.079 62.369 62.300 0.247 0.000 1.229 68 V CB 0.110 32.139 31.823 0.343 0.000 1.227 68 V HN 0.250 nan 8.190 nan 0.000 0.493 69 Q N 0.400 120.160 119.800 -0.067 0.000 2.488 69 Q HA -0.065 4.274 4.340 -0.002 0.000 0.211 69 Q C 2.075 177.758 176.000 -0.527 0.000 0.967 69 Q CA 1.501 57.070 55.803 -0.390 0.000 0.926 69 Q CB -0.115 28.138 28.738 -0.808 0.000 0.992 69 Q HN 1.043 nan 8.270 nan 0.000 0.506 70 C N -1.703 117.409 119.300 -0.314 0.000 2.500 70 C HA 0.089 4.548 4.460 -0.002 0.000 0.273 70 C C 1.410 175.987 174.990 -0.689 0.000 1.428 70 C CA -0.441 58.316 59.018 -0.435 0.000 1.766 70 C CB -1.181 26.330 27.740 -0.381 0.000 1.817 70 C HN 0.230 nan 8.230 nan 0.000 0.543 71 F N 2.045 121.936 119.950 -0.098 0.000 2.660 71 F HA 0.278 4.803 4.527 -0.003 0.000 0.302 71 F C 1.345 177.144 175.800 -0.003 0.000 1.103 71 F CA -0.156 57.836 58.000 -0.014 0.000 1.340 71 F CB -0.400 38.637 39.000 0.061 0.000 1.048 71 F HN 0.021 nan 8.300 nan 0.000 0.551 72 S N 1.025 116.780 115.700 0.091 0.000 2.564 72 S HA 0.157 4.626 4.470 -0.002 0.000 0.278 72 S C 0.482 175.178 174.600 0.161 0.000 1.333 72 S CA -0.606 57.658 58.200 0.107 0.000 1.048 72 S CB 0.681 63.944 63.200 0.106 0.000 0.900 72 S HN 0.280 nan 8.310 nan 0.000 0.505 73 R N 2.332 122.887 120.500 0.091 0.000 2.210 73 R HA 0.172 4.511 4.340 -0.002 0.000 0.338 73 R C -1.545 174.765 176.300 0.018 0.000 1.062 73 R CA -0.183 55.966 56.100 0.083 0.000 0.902 73 R CB 0.118 30.455 30.300 0.061 0.000 1.050 73 R HN 0.572 nan 8.270 nan 0.000 0.461 74 Y N 6.245 126.525 120.300 -0.034 0.000 2.341 74 Y HA 0.295 4.844 4.550 -0.002 0.000 0.340 74 Y C -1.754 174.100 175.900 -0.077 0.000 0.997 74 Y CA -2.246 55.817 58.100 -0.062 0.000 1.149 74 Y CB 1.375 39.796 38.460 -0.064 0.000 1.171 74 Y HN 0.594 nan 8.280 nan 0.000 0.494 75 P HA -0.042 nan 4.420 nan 0.000 0.268 75 P C 0.454 177.751 177.300 -0.006 0.000 1.208 75 P CA 0.194 63.287 63.100 -0.011 0.000 0.777 75 P CB 0.869 32.554 31.700 -0.026 0.000 0.875 76 D N 0.990 121.431 120.400 0.069 0.000 2.133 76 D HA -0.277 4.362 4.640 -0.002 0.000 0.192 76 D C 1.551 177.887 176.300 0.060 0.000 1.001 76 D CA 1.430 55.468 54.000 0.064 0.000 0.844 76 D CB -0.186 40.660 40.800 0.076 0.000 0.944 76 D HN 0.571 nan 8.370 nan 0.000 0.447 77 H N -0.620 118.467 119.070 0.029 0.000 2.545 77 H HA -0.009 4.546 4.556 -0.002 0.000 0.282 77 H C 1.323 176.695 175.328 0.073 0.000 1.020 77 H CA 0.712 56.781 56.048 0.035 0.000 1.243 77 H CB -0.346 29.431 29.762 0.026 0.000 1.377 77 H HN 0.346 nan 8.280 nan 0.000 0.581 78 M N 0.148 119.550 119.600 -0.329 0.000 2.313 78 M HA 0.128 4.607 4.480 -0.002 0.000 0.273 78 M C 1.592 177.928 176.300 0.060 0.000 1.049 78 M CA -0.077 55.158 55.300 -0.108 0.000 1.004 78 M CB 0.598 33.040 32.600 -0.264 0.000 1.461 78 M HN 0.025 nan 8.290 nan 0.000 0.514 79 K N 1.230 121.621 120.400 -0.016 0.000 2.281 79 K HA -0.170 4.149 4.320 -0.002 0.000 0.203 79 K C 1.927 178.419 176.600 -0.180 0.000 1.046 79 K CA 1.097 57.344 56.287 -0.067 0.000 0.938 79 K CB -0.030 32.438 32.500 -0.054 0.000 0.737 79 K HN 0.454 nan 8.250 nan 0.000 0.458 80 Q N 0.010 119.660 119.800 -0.251 0.000 2.482 80 Q HA -0.119 4.220 4.340 -0.002 0.000 0.209 80 Q C 0.381 176.084 176.000 -0.495 0.000 0.961 80 Q CA 1.232 56.816 55.803 -0.364 0.000 0.945 80 Q CB 0.080 28.586 28.738 -0.386 0.000 1.012 80 Q HN 0.494 nan 8.270 nan 0.000 0.515 81 H N 0.144 119.118 119.070 -0.160 0.000 2.542 81 H HA 0.207 4.762 4.556 -0.002 0.000 0.283 81 H C -0.504 174.645 175.328 -0.299 0.000 1.059 81 H CA -0.257 55.685 56.048 -0.176 0.000 1.162 81 H CB 0.680 30.303 29.762 -0.232 0.000 1.539 81 H HN 0.214 nan 8.280 nan 0.000 0.543 82 D N 1.014 121.127 120.400 -0.479 0.000 2.494 82 D HA -0.043 4.596 4.640 -0.002 0.000 0.217 82 D C 0.987 177.046 176.300 -0.401 0.000 1.153 82 D CA -0.471 53.031 54.000 -0.829 0.000 0.954 82 D CB -0.269 39.900 40.800 -1.051 0.000 1.034 82 D HN 0.076 nan 8.370 nan 0.000 0.518 83 F N 3.686 123.347 119.950 -0.483 0.000 2.102 83 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 83 F C 1.328 176.904 175.800 -0.374 0.000 1.105 83 F CA 1.352 59.077 58.000 -0.460 0.000 1.239 83 F CB -0.307 38.324 39.000 -0.614 0.000 0.991 83 F HN 0.200 nan 8.300 nan 0.000 0.474 84 F N 1.277 121.064 119.950 -0.271 0.000 2.063 84 F HA -0.263 4.262 4.527 -0.002 0.000 0.298 84 F C 2.421 178.077 175.800 -0.241 0.000 1.109 84 F CA 2.146 60.001 58.000 -0.241 0.000 1.212 84 F CB -1.255 37.715 39.000 -0.050 0.000 0.973 84 F HN -0.063 nan 8.300 nan 0.000 0.480 85 K N 0.042 120.339 120.400 -0.170 0.000 2.155 85 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 85 K C 2.240 178.783 176.600 -0.095 0.000 1.052 85 K CA 1.316 57.465 56.287 -0.231 0.000 0.948 85 K CB -0.362 31.890 32.500 -0.414 0.000 0.728 85 K HN 0.345 nan 8.250 nan 0.000 0.448 86 S N 0.761 116.337 115.700 -0.206 0.000 2.447 86 S HA -0.046 4.423 4.470 -0.002 0.000 0.233 86 S C 2.041 176.537 174.600 -0.174 0.000 1.006 86 S CA 0.838 58.929 58.200 -0.181 0.000 0.957 86 S CB -0.042 63.034 63.200 -0.208 0.000 0.773 86 S HN 0.253 nan 8.310 nan 0.000 0.507 87 A N 0.959 123.631 122.820 -0.247 0.000 2.208 87 A HA 0.422 4.741 4.320 -0.002 0.000 0.209 87 A C 0.945 178.525 177.584 -0.006 0.000 1.161 87 A CA 0.078 52.017 52.037 -0.163 0.000 0.782 87 A CB -0.303 18.542 19.000 -0.258 0.000 0.816 87 A HN 0.464 nan 8.150 nan 0.000 0.477 88 M N 0.285 119.917 119.600 0.053 0.000 2.255 88 M HA 0.215 4.694 4.480 -0.002 0.000 0.336 88 M C -1.479 174.818 176.300 -0.004 0.000 1.135 88 M CA -2.544 52.831 55.300 0.126 0.000 1.145 88 M CB 0.179 32.990 32.600 0.350 0.000 1.473 88 M HN -0.004 nan 8.290 nan 0.000 0.462 89 P HA -0.059 nan 4.420 nan 0.000 0.225 89 P C 0.478 177.834 177.300 0.093 0.000 1.156 89 P CA 1.141 64.244 63.100 0.004 0.000 0.787 89 P CB 0.280 31.898 31.700 -0.136 0.000 0.802 90 E N 0.251 120.474 120.200 0.039 0.000 2.153 90 E HA 0.086 4.435 4.350 -0.002 0.000 0.194 90 E C 1.435 178.053 176.600 0.030 0.000 0.988 90 E CA 1.086 57.506 56.400 0.034 0.000 0.811 90 E CB -0.761 28.953 29.700 0.023 0.000 0.746 90 E HN 0.331 nan 8.360 nan 0.000 0.466 91 G N -0.184 108.634 108.800 0.030 0.000 2.593 91 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.237 91 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.237 91 G C -0.717 174.214 174.900 0.052 0.000 1.312 91 G CA -0.144 44.926 45.100 -0.049 0.000 0.896 91 G HN 0.323 nan 8.290 nan 0.000 0.574 92 Y N -3.684 116.652 120.300 0.061 0.000 2.588 92 Y HA 0.743 5.293 4.550 -0.000 0.000 0.343 92 Y C -0.252 175.706 175.900 0.097 0.000 1.065 92 Y CA -1.525 56.639 58.100 0.106 0.000 1.038 92 Y CB 1.211 39.791 38.460 0.200 0.000 1.297 92 Y HN 0.694 nan 8.280 nan 0.000 0.467 93 V N 3.283 123.385 119.914 0.313 0.000 2.394 93 V HA 0.405 4.524 4.120 -0.002 0.000 0.282 93 V C -0.604 175.665 176.094 0.291 0.000 1.031 93 V CA -0.489 61.940 62.300 0.215 0.000 0.881 93 V CB 1.189 33.102 31.823 0.150 0.000 0.982 93 V HN 0.861 nan 8.190 nan 0.000 0.451 94 Q N 3.624 123.579 119.800 0.259 0.000 2.394 94 Q HA 0.820 5.158 4.340 -0.002 0.000 0.273 94 Q C -1.248 174.925 176.000 0.287 0.000 1.089 94 Q CA -0.942 55.027 55.803 0.277 0.000 0.812 94 Q CB 2.935 31.833 28.738 0.267 0.000 1.353 94 Q HN 0.649 nan 8.270 nan 0.000 0.438 95 E N 0.226 120.611 120.200 0.308 0.000 2.288 95 E HA 0.786 5.134 4.350 -0.002 0.000 0.268 95 E C -1.632 175.114 176.600 0.243 0.000 0.885 95 E CA -1.076 55.484 56.400 0.267 0.000 0.767 95 E CB 2.357 32.157 29.700 0.166 0.000 1.220 95 E HN 0.718 nan 8.360 nan 0.000 0.427 96 A N 1.566 124.453 122.820 0.113 0.000 2.547 96 A HA 0.624 4.943 4.320 -0.002 0.000 0.297 96 A C -1.045 176.447 177.584 -0.152 0.000 1.056 96 A CA -0.669 51.267 52.037 -0.168 0.000 0.688 96 A CB 1.967 20.581 19.000 -0.642 0.000 1.282 96 A HN 0.418 nan 8.150 nan 0.000 0.400 97 T N 2.196 116.639 114.554 -0.186 0.000 2.791 97 T HA 0.529 4.878 4.350 -0.002 0.000 0.288 97 T C -0.679 173.902 174.700 -0.197 0.000 0.999 97 T CA 0.075 62.114 62.100 -0.103 0.000 0.952 97 T CB 0.241 69.082 68.868 -0.045 0.000 0.938 97 T HN 0.384 nan 8.240 nan 0.000 0.444 98 I N 3.156 123.654 120.570 -0.120 0.000 2.337 98 I HA 0.275 4.444 4.170 -0.002 0.000 0.285 98 I C 0.308 176.243 176.117 -0.303 0.000 1.041 98 I CA -0.082 61.082 61.300 -0.226 0.000 1.199 98 I CB 1.097 39.056 38.000 -0.068 0.000 1.370 98 I HN 0.468 nan 8.210 nan 0.000 0.470 99 S N 6.292 121.780 115.700 -0.353 0.000 2.438 99 S HA 0.550 5.019 4.470 -0.002 0.000 0.293 99 S C -0.428 173.940 174.600 -0.388 0.000 1.141 99 S CA -0.456 57.578 58.200 -0.277 0.000 1.080 99 S CB 0.225 63.315 63.200 -0.185 0.000 0.978 99 S HN 0.231 nan 8.310 nan 0.000 0.479 100 F N 2.517 122.372 119.950 -0.158 0.000 2.405 100 F HA 0.346 4.872 4.527 -0.002 0.000 0.355 100 F C 0.835 176.572 175.800 -0.105 0.000 1.121 100 F CA -0.813 57.130 58.000 -0.095 0.000 1.112 100 F CB 0.804 39.774 39.000 -0.049 0.000 1.126 100 F HN 0.386 nan 8.300 nan 0.000 0.481 101 K N 3.755 124.194 120.400 0.065 0.000 2.484 101 K HA -0.060 4.259 4.320 -0.002 0.000 0.280 101 K C 0.042 176.662 176.600 0.033 0.000 1.013 101 K CA 0.399 56.697 56.287 0.019 0.000 1.029 101 K CB 0.193 32.697 32.500 0.006 0.000 0.902 101 K HN 0.748 nan 8.250 nan 0.000 0.481 102 D N 1.646 122.044 120.400 -0.004 0.000 3.012 102 D HA -0.214 4.425 4.640 -0.002 0.000 0.222 102 D C -0.322 175.966 176.300 -0.020 0.000 1.167 102 D CA 1.292 55.285 54.000 -0.011 0.000 0.854 102 D CB -0.503 40.298 40.800 0.002 0.000 1.107 102 D HN 0.678 nan 8.370 nan 0.000 0.421 103 D N -1.879 118.496 120.400 -0.042 0.000 3.009 103 D HA 0.546 5.185 4.640 -0.002 0.000 0.318 103 D C 0.715 176.827 176.300 -0.314 0.000 1.273 103 D CA 0.197 54.129 54.000 -0.113 0.000 1.001 103 D CB 0.899 41.688 40.800 -0.019 0.000 1.411 103 D HN 0.006 nan 8.370 nan 0.000 0.577 104 G N -0.769 107.537 108.800 -0.824 0.000 2.508 104 G HA2 0.489 4.448 3.960 -0.002 0.000 0.278 104 G HA3 0.489 4.448 3.960 -0.002 0.000 0.278 104 G C -0.530 173.832 174.900 -0.897 0.000 1.389 104 G CA -0.270 44.076 45.100 -1.258 0.000 1.050 104 G HN 0.650 nan 8.290 nan 0.000 0.522 105 N N -3.041 115.280 118.700 -0.632 0.000 2.329 105 N HA 0.449 5.188 4.740 -0.002 0.000 0.282 105 N C -1.949 173.743 175.510 0.303 0.000 1.198 105 N CA -0.833 52.180 53.050 -0.062 0.000 0.790 105 N CB 1.656 40.107 38.487 -0.060 0.000 1.579 105 N HN 0.311 nan 8.380 nan 0.000 0.475 106 Y N 0.304 120.814 120.300 0.350 0.000 2.328 106 Y HA 0.436 4.985 4.550 -0.001 0.000 0.337 106 Y C -0.047 175.931 175.900 0.130 0.000 1.008 106 Y CA -1.003 57.273 58.100 0.293 0.000 1.129 106 Y CB 1.516 40.164 38.460 0.315 0.000 1.185 106 Y HN 0.414 nan 8.280 nan 0.000 0.476 107 K N 2.687 123.249 120.400 0.270 0.000 2.316 107 K HA 0.436 4.755 4.320 -0.002 0.000 0.267 107 K C -0.262 176.415 176.600 0.128 0.000 1.025 107 K CA -0.491 55.884 56.287 0.147 0.000 0.896 107 K CB 1.048 33.616 32.500 0.113 0.000 1.124 107 K HN 0.748 nan 8.250 nan 0.000 0.451 108 T N 0.335 114.956 114.554 0.112 0.000 2.912 108 T HA 0.556 4.905 4.350 -0.002 0.000 0.288 108 T C -0.497 174.315 174.700 0.187 0.000 1.030 108 T CA -1.017 61.165 62.100 0.137 0.000 1.020 108 T CB 2.016 70.971 68.868 0.146 0.000 1.056 108 T HN 0.546 nan 8.240 nan 0.000 0.480 109 R N 0.638 121.256 120.500 0.198 0.000 2.604 109 R HA 0.697 5.036 4.340 -0.002 0.000 0.281 109 R C -1.857 174.550 176.300 0.178 0.000 1.020 109 R CA -0.675 55.539 56.100 0.192 0.000 0.899 109 R CB 1.861 32.234 30.300 0.122 0.000 1.205 109 R HN 1.059 nan 8.270 nan 0.000 0.450 110 A N 2.778 125.693 122.820 0.159 0.000 2.539 110 A HA 0.438 4.757 4.320 -0.002 0.000 0.296 110 A C -1.541 176.064 177.584 0.036 0.000 1.073 110 A CA -0.689 51.392 52.037 0.073 0.000 0.700 110 A CB 2.033 21.032 19.000 -0.002 0.000 1.296 110 A HN 0.755 nan 8.150 nan 0.000 0.405 111 E N 1.382 121.582 120.200 -0.000 0.000 2.145 111 E HA 0.549 4.898 4.350 -0.002 0.000 0.262 111 E C -1.623 174.917 176.600 -0.101 0.000 0.883 111 E CA -0.391 55.992 56.400 -0.027 0.000 0.748 111 E CB 1.345 31.042 29.700 -0.006 0.000 1.140 111 E HN 0.406 nan 8.360 nan 0.000 0.417 112 V N 5.944 125.728 119.914 -0.218 0.000 2.384 112 V HA 0.469 4.588 4.120 -0.002 0.000 0.287 112 V C -0.253 175.631 176.094 -0.350 0.000 1.020 112 V CA -0.454 61.635 62.300 -0.353 0.000 0.850 112 V CB 1.041 32.471 31.823 -0.655 0.000 0.987 112 V HN 0.718 nan 8.190 nan 0.000 0.436 113 K N 3.339 123.613 120.400 -0.210 0.000 2.614 113 K HA 0.614 4.933 4.320 -0.002 0.000 0.293 113 K C -1.652 174.899 176.600 -0.081 0.000 1.045 113 K CA -0.954 55.277 56.287 -0.094 0.000 0.880 113 K CB 1.432 33.913 32.500 -0.032 0.000 1.552 113 K HN 0.193 nan 8.250 nan 0.000 0.404 114 F N 1.426 121.336 119.950 -0.067 0.000 2.410 114 F HA 0.280 4.805 4.527 -0.004 0.000 0.349 114 F C 0.046 175.818 175.800 -0.046 0.000 1.117 114 F CA -0.103 57.861 58.000 -0.060 0.000 1.104 114 F CB 1.465 40.416 39.000 -0.082 0.000 1.122 114 F HN 0.334 nan 8.300 nan 0.000 0.483 115 E N 3.645 123.906 120.200 0.102 0.000 2.376 115 E HA 0.396 4.745 4.350 -0.002 0.000 0.236 115 E C 0.615 177.267 176.600 0.086 0.000 0.962 115 E CA -0.004 56.435 56.400 0.066 0.000 0.768 115 E CB 1.066 30.774 29.700 0.013 0.000 1.236 115 E HN 0.893 nan 8.360 nan 0.000 0.431 116 G N 3.895 112.760 108.800 0.108 0.000 2.554 116 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.253 116 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.253 116 G C 0.133 175.129 174.900 0.161 0.000 1.172 116 G CA -0.003 45.149 45.100 0.086 0.000 0.950 116 G HN 0.470 nan 8.290 nan 0.000 0.557 117 D N 1.726 122.212 120.400 0.142 0.000 2.463 117 D HA 0.363 5.001 4.640 -0.002 0.000 0.224 117 D C 0.332 176.772 176.300 0.233 0.000 1.174 117 D CA 0.762 54.880 54.000 0.198 0.000 0.829 117 D CB 0.485 41.333 40.800 0.079 0.000 0.993 117 D HN 0.353 nan 8.370 nan 0.000 0.497 118 T N 1.129 115.770 114.554 0.145 0.000 2.829 118 T HA 0.271 4.619 4.350 -0.002 0.000 0.280 118 T C -0.217 174.264 174.700 -0.365 0.000 0.999 118 T CA -0.631 61.432 62.100 -0.062 0.000 0.983 118 T CB 2.348 71.192 68.868 -0.039 0.000 0.968 118 T HN -0.067 nan 8.240 nan 0.000 0.446 119 L N 4.868 125.784 121.223 -0.512 0.000 2.281 119 L HA 0.565 4.904 4.340 -0.002 0.000 0.285 119 L C -0.890 175.832 176.870 -0.248 0.000 1.074 119 L CA -0.219 54.237 54.840 -0.639 0.000 0.817 119 L CB 0.579 42.387 42.059 -0.418 0.000 1.168 119 L HN 0.423 nan 8.230 nan 0.000 0.434 120 V N 5.727 125.510 119.914 -0.218 0.000 2.581 120 V HA 0.444 4.563 4.120 -0.002 0.000 0.303 120 V C -0.098 175.945 176.094 -0.084 0.000 1.041 120 V CA -0.813 61.424 62.300 -0.105 0.000 0.907 120 V CB 2.209 33.986 31.823 -0.076 0.000 0.994 120 V HN 0.776 nan 8.190 nan 0.000 0.442 121 N N 3.372 122.055 118.700 -0.029 0.000 2.491 121 N HA 0.469 5.208 4.740 -0.002 0.000 0.274 121 N C -1.018 174.501 175.510 0.016 0.000 1.023 121 N CA -0.737 52.305 53.050 -0.012 0.000 0.902 121 N CB 1.702 40.214 38.487 0.042 0.000 1.267 121 N HN 0.496 nan 8.380 nan 0.000 0.503 122 R N 3.112 123.614 120.500 0.002 0.000 2.246 122 R HA 0.495 4.834 4.340 -0.002 0.000 0.332 122 R C -0.677 175.642 176.300 0.031 0.000 0.974 122 R CA -0.387 55.724 56.100 0.018 0.000 0.837 122 R CB 1.096 31.400 30.300 0.007 0.000 1.145 122 R HN 0.462 nan 8.270 nan 0.000 0.467 123 I N 1.200 121.799 120.570 0.048 0.000 2.603 123 I HA 0.377 4.546 4.170 -0.002 0.000 0.300 123 I C -0.006 176.128 176.117 0.029 0.000 1.017 123 I CA -0.809 60.533 61.300 0.070 0.000 1.098 123 I CB 2.226 40.301 38.000 0.125 0.000 1.279 123 I HN 0.340 nan 8.210 nan 0.000 0.437 124 E N 5.136 125.359 120.200 0.038 0.000 2.234 124 E HA 0.630 4.979 4.350 -0.002 0.000 0.266 124 E C -1.489 175.111 176.600 -0.001 0.000 0.877 124 E CA -0.774 55.621 56.400 -0.008 0.000 0.758 124 E CB 3.361 33.066 29.700 0.007 0.000 1.170 124 E HN 0.408 nan 8.360 nan 0.000 0.415 125 L N 2.532 123.712 121.223 -0.073 0.000 2.408 125 L HA 0.547 4.886 4.340 -0.002 0.000 0.268 125 L C -1.428 175.417 176.870 -0.043 0.000 0.986 125 L CA -0.546 54.257 54.840 -0.061 0.000 0.820 125 L CB 1.423 43.390 42.059 -0.153 0.000 1.303 125 L HN 0.346 nan 8.230 nan 0.000 0.411 126 K N 3.407 123.838 120.400 0.053 0.000 2.535 126 K HA 0.568 4.887 4.320 -0.002 0.000 0.253 126 K C -0.698 176.046 176.600 0.239 0.000 0.953 126 K CA -0.556 55.794 56.287 0.105 0.000 0.863 126 K CB 1.624 34.178 32.500 0.090 0.000 1.111 126 K HN 0.813 nan 8.250 nan 0.000 0.431 127 G N 5.375 114.363 108.800 0.313 0.000 2.347 127 G HA2 0.508 4.467 3.960 -0.002 0.000 0.314 127 G HA3 0.508 4.467 3.960 -0.002 0.000 0.314 127 G C -0.284 174.925 174.900 0.515 0.000 1.126 127 G CA -0.622 44.848 45.100 0.618 0.000 0.929 127 G HN 0.669 nan 8.290 nan 0.000 0.441 128 I N -0.790 120.040 120.570 0.433 0.000 2.846 128 I HA 0.594 4.763 4.170 -0.002 0.000 0.307 128 I C -0.390 175.737 176.117 0.018 0.000 1.053 128 I CA -1.038 60.394 61.300 0.219 0.000 1.050 128 I CB 2.374 40.439 38.000 0.108 0.000 1.239 128 I HN 0.392 nan 8.210 nan 0.000 0.439 129 D N 2.002 122.417 120.400 0.026 0.000 2.751 129 D HA -0.221 4.418 4.640 -0.002 0.000 0.233 129 D C -0.771 175.431 176.300 -0.163 0.000 1.149 129 D CA 1.156 55.115 54.000 -0.068 0.000 0.682 129 D CB -1.160 39.574 40.800 -0.109 0.000 1.068 129 D HN 0.404 nan 8.370 nan 0.000 0.429 130 F N 0.678 120.627 119.950 -0.002 0.000 2.396 130 F HA 0.235 4.760 4.527 -0.002 0.000 0.343 130 F C 1.562 177.343 175.800 -0.032 0.000 1.104 130 F CA -0.358 57.618 58.000 -0.039 0.000 1.161 130 F CB 0.909 39.870 39.000 -0.064 0.000 1.146 130 F HN -0.399 nan 8.300 nan 0.000 0.522 131 K N 2.789 123.275 120.400 0.144 0.000 2.276 131 K HA 0.105 4.424 4.320 -0.002 0.000 0.283 131 K C 0.698 177.341 176.600 0.072 0.000 1.044 131 K CA -0.253 56.079 56.287 0.076 0.000 0.944 131 K CB 1.005 33.527 32.500 0.037 0.000 1.012 131 K HN 0.689 nan 8.250 nan 0.000 0.472 132 E N 1.558 121.791 120.200 0.054 0.000 2.204 132 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 132 E C 0.711 177.323 176.600 0.021 0.000 0.989 132 E CA 1.122 57.545 56.400 0.038 0.000 0.824 132 E CB 0.162 29.887 29.700 0.041 0.000 0.756 132 E HN 0.624 nan 8.360 nan 0.000 0.477 133 D N 0.051 120.464 120.400 0.021 0.000 2.339 133 D HA 0.006 4.644 4.640 -0.002 0.000 0.217 133 D C 0.953 177.258 176.300 0.009 0.000 1.050 133 D CA -0.011 53.997 54.000 0.014 0.000 0.856 133 D CB 0.149 40.957 40.800 0.013 0.000 0.922 133 D HN -0.038 nan 8.370 nan 0.000 0.518 134 G N 0.687 109.493 108.800 0.010 0.000 2.621 134 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.271 134 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.271 134 G C 0.868 175.753 174.900 -0.024 0.000 1.236 134 G CA -0.499 44.604 45.100 0.005 0.000 0.958 134 G HN -0.039 nan 8.290 nan 0.000 0.512 135 N N -0.689 117.993 118.700 -0.029 0.000 2.396 135 N HA -0.074 4.665 4.740 -0.002 0.000 0.180 135 N C 2.014 177.432 175.510 -0.153 0.000 1.028 135 N CA 0.651 53.669 53.050 -0.054 0.000 0.893 135 N CB 0.077 38.557 38.487 -0.011 0.000 0.967 135 N HN 0.371 nan 8.380 nan 0.000 0.440 136 I N 0.785 121.221 120.570 -0.223 0.000 2.260 136 I HA -0.076 4.092 4.170 -0.002 0.000 0.237 136 I C 2.168 177.994 176.117 -0.485 0.000 1.075 136 I CA 0.636 61.677 61.300 -0.432 0.000 1.376 136 I CB -0.405 37.217 38.000 -0.631 0.000 1.107 136 I HN -0.052 nan 8.210 nan 0.000 0.420 137 L N 0.360 121.383 121.223 -0.333 0.000 2.376 137 L HA -0.020 4.318 4.340 -0.002 0.000 0.219 137 L C 2.128 178.935 176.870 -0.104 0.000 1.133 137 L CA 1.011 55.695 54.840 -0.260 0.000 0.816 137 L CB -0.847 41.138 42.059 -0.124 0.000 0.933 137 L HN 0.413 nan 8.230 nan 0.000 0.449 138 G N -2.754 105.997 108.800 -0.081 0.000 2.985 138 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.209 138 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.209 138 G C 0.398 175.346 174.900 0.079 0.000 1.165 138 G CA -0.283 44.826 45.100 0.014 0.000 0.776 138 G HN 0.551 nan 8.290 nan 0.000 0.541 139 H N -0.259 118.745 119.070 -0.111 0.000 2.677 139 H HA -0.122 4.433 4.556 -0.002 0.000 0.321 139 H C 0.727 176.023 175.328 -0.054 0.000 1.171 139 H CA 1.193 57.181 56.048 -0.100 0.000 1.139 139 H CB -0.995 28.704 29.762 -0.105 0.000 1.515 139 H HN 0.483 nan 8.280 nan 0.000 0.423 140 K N 0.567 120.973 120.400 0.010 0.000 2.374 140 K HA 0.253 4.572 4.320 -0.002 0.000 0.196 140 K C 0.824 177.442 176.600 0.031 0.000 1.023 140 K CA 0.044 56.346 56.287 0.024 0.000 1.103 140 K CB 0.904 33.412 32.500 0.013 0.000 0.848 140 K HN 0.200 nan 8.250 nan 0.000 0.528 141 L N 1.780 123.015 121.223 0.020 0.000 2.334 141 L HA 0.217 4.556 4.340 -0.002 0.000 0.277 141 L C 0.365 177.296 176.870 0.101 0.000 1.075 141 L CA -0.581 54.287 54.840 0.048 0.000 0.804 141 L CB 1.000 43.054 42.059 -0.008 0.000 1.174 141 L HN 0.080 nan 8.230 nan 0.000 0.438 142 E N 0.766 121.039 120.200 0.122 0.000 2.390 142 E HA -0.021 4.327 4.350 -0.002 0.000 0.261 142 E C -1.025 175.703 176.600 0.214 0.000 1.076 142 E CA -0.235 56.257 56.400 0.153 0.000 0.905 142 E CB 0.742 30.517 29.700 0.125 0.000 0.984 142 E HN 0.327 nan 8.360 nan 0.000 0.427 143 Y N 4.502 124.860 120.300 0.096 0.000 2.636 143 Y HA 0.097 4.645 4.550 -0.002 0.000 0.334 143 Y C -0.837 175.135 175.900 0.119 0.000 1.286 143 Y CA -0.304 57.862 58.100 0.109 0.000 1.688 143 Y CB -0.924 37.584 38.460 0.080 0.000 1.662 143 Y HN 0.483 nan 8.280 nan 0.000 0.465 144 N N 1.092 119.774 118.700 -0.030 0.000 3.179 144 N HA 0.342 5.081 4.740 -0.002 0.000 0.250 144 N C -2.400 173.207 175.510 0.162 0.000 1.507 144 N CA -1.046 52.001 53.050 -0.005 0.000 0.883 144 N CB 1.187 39.705 38.487 0.053 0.000 1.435 144 N HN 0.094 nan 8.380 nan 0.000 0.532 145 Y N 0.078 120.386 120.300 0.014 0.000 2.323 145 Y HA 0.445 4.994 4.550 -0.001 0.000 0.322 145 Y C -1.419 174.529 175.900 0.079 0.000 1.133 145 Y CA -0.752 57.396 58.100 0.080 0.000 1.093 145 Y CB 1.206 39.715 38.460 0.082 0.000 1.203 145 Y HN 0.611 nan 8.280 nan 0.000 0.427 146 N N 2.402 120.970 118.700 -0.220 0.000 2.415 146 N HA 0.160 4.898 4.740 -0.002 0.000 0.248 146 N C -0.458 174.983 175.510 -0.116 0.000 1.271 146 N CA 0.037 53.005 53.050 -0.138 0.000 0.913 146 N CB 0.914 39.318 38.487 -0.139 0.000 1.129 146 N HN 0.540 nan 8.380 nan 0.000 0.444 147 S N 0.098 115.771 115.700 -0.045 0.000 2.565 147 S HA 0.275 4.744 4.470 -0.002 0.000 0.276 147 S C -0.049 174.514 174.600 -0.062 0.000 1.326 147 S CA -0.299 57.863 58.200 -0.063 0.000 1.045 147 S CB 0.044 63.218 63.200 -0.043 0.000 0.918 147 S HN 0.786 nan 8.310 nan 0.000 0.505 148 H N -0.034 118.952 119.070 -0.140 0.000 2.948 148 H HA 0.591 5.146 4.556 -0.002 0.000 0.315 148 H C -1.437 173.745 175.328 -0.242 0.000 1.360 148 H CA -1.130 54.808 56.048 -0.183 0.000 1.125 148 H CB 0.581 30.214 29.762 -0.215 0.000 1.844 148 H HN 0.380 nan 8.280 nan 0.000 0.529 149 N N -0.357 118.230 118.700 -0.188 0.000 2.430 149 N HA 0.469 5.208 4.740 -0.002 0.000 0.298 149 N C -1.165 174.073 175.510 -0.454 0.000 1.130 149 N CA -0.682 52.119 53.050 -0.415 0.000 0.894 149 N CB 2.541 40.559 38.487 -0.782 0.000 1.209 149 N HN 0.407 nan 8.380 nan 0.000 0.503 150 V N 2.655 122.282 119.914 -0.477 0.000 2.325 150 V HA 0.260 4.379 4.120 -0.002 0.000 0.280 150 V C -1.020 174.965 176.094 -0.182 0.000 1.016 150 V CA -0.697 61.423 62.300 -0.299 0.000 0.818 150 V CB -0.304 31.370 31.823 -0.248 0.000 1.019 150 V HN 0.479 nan 8.190 nan 0.000 0.434 151 Y N 4.949 125.342 120.300 0.156 0.000 2.436 151 Y HA 0.487 5.036 4.550 -0.002 0.000 0.336 151 Y C 0.435 176.362 175.900 0.044 0.000 1.049 151 Y CA -0.162 57.997 58.100 0.098 0.000 1.294 151 Y CB 0.478 38.988 38.460 0.084 0.000 1.179 151 Y HN 0.443 nan 8.280 nan 0.000 0.520 152 I N 2.633 123.220 120.570 0.029 0.000 2.493 152 I HA 0.483 4.652 4.170 -0.002 0.000 0.298 152 I C 0.075 176.163 176.117 -0.049 0.000 0.998 152 I CA -0.534 60.724 61.300 -0.070 0.000 1.137 152 I CB 2.204 40.048 38.000 -0.260 0.000 1.310 152 I HN 0.533 nan 8.210 nan 0.000 0.445 153 T N 3.804 118.335 114.554 -0.039 0.000 2.900 153 T HA 0.730 5.079 4.350 -0.002 0.000 0.303 153 T C -0.895 173.763 174.700 -0.070 0.000 1.142 153 T CA -0.461 61.629 62.100 -0.017 0.000 1.007 153 T CB 1.520 70.391 68.868 0.005 0.000 1.156 153 T HN 0.668 nan 8.240 nan 0.000 0.490 154 A N 2.121 124.912 122.820 -0.048 0.000 2.340 154 A HA 0.589 4.908 4.320 -0.002 0.000 0.268 154 A C -0.247 177.284 177.584 -0.089 0.000 1.100 154 A CA -0.269 51.712 52.037 -0.092 0.000 0.803 154 A CB 0.364 19.339 19.000 -0.042 0.000 1.043 154 A HN 0.760 nan 8.150 nan 0.000 0.488 155 D N 0.904 121.228 120.400 -0.127 0.000 2.412 155 D HA 0.263 4.902 4.640 -0.002 0.000 0.276 155 D C 0.720 176.977 176.300 -0.072 0.000 1.196 155 D CA -0.272 53.674 54.000 -0.089 0.000 0.905 155 D CB 0.437 41.172 40.800 -0.108 0.000 1.081 155 D HN 0.502 nan 8.370 nan 0.000 0.502 156 K N 0.727 121.103 120.400 -0.040 0.000 2.147 156 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 156 K C 1.562 178.156 176.600 -0.010 0.000 1.049 156 K CA 1.083 57.358 56.287 -0.021 0.000 0.936 156 K CB 0.328 32.823 32.500 -0.008 0.000 0.722 156 K HN 0.482 nan 8.250 nan 0.000 0.446 157 Q N 0.380 120.175 119.800 -0.008 0.000 2.167 157 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 157 Q C 1.128 177.131 176.000 0.005 0.000 0.970 157 Q CA 1.163 56.967 55.803 0.001 0.000 0.855 157 Q CB 0.139 28.880 28.738 0.004 0.000 0.911 157 Q HN 0.183 nan 8.270 nan 0.000 0.438 158 K N 0.001 120.399 120.400 -0.004 0.000 2.373 158 K HA 0.126 4.445 4.320 -0.002 0.000 0.202 158 K C -0.078 176.527 176.600 0.008 0.000 1.025 158 K CA -0.177 56.113 56.287 0.005 0.000 1.115 158 K CB 0.484 32.986 32.500 0.002 0.000 0.858 158 K HN 0.148 nan 8.250 nan 0.000 0.525 159 N N 0.862 119.561 118.700 -0.001 0.000 2.725 159 N HA -0.165 4.574 4.740 -0.002 0.000 0.249 159 N C -0.183 175.332 175.510 0.010 0.000 1.103 159 N CA 0.781 53.843 53.050 0.019 0.000 0.707 159 N CB -0.450 38.071 38.487 0.057 0.000 1.043 159 N HN 0.508 nan 8.380 nan 0.000 0.553 160 G N -0.388 108.325 108.800 -0.145 0.000 3.183 160 G HA2 0.759 4.718 3.960 -0.002 0.000 0.247 160 G HA3 0.759 4.718 3.960 -0.002 0.000 0.247 160 G C -0.418 174.077 174.900 -0.675 0.000 1.211 160 G CA -0.172 44.638 45.100 -0.483 0.000 0.835 160 G HN 0.281 nan 8.290 nan 0.000 0.604 161 I N -3.310 116.747 120.570 -0.855 0.000 3.239 161 I HA 0.858 5.027 4.170 -0.002 0.000 0.314 161 I C -1.042 174.869 176.117 -0.344 0.000 1.126 161 I CA -1.208 59.735 61.300 -0.595 0.000 0.973 161 I CB 2.532 40.085 38.000 -0.745 0.000 1.252 161 I HN 0.291 nan 8.210 nan 0.000 0.463 162 K N 1.635 121.891 120.400 -0.240 0.000 2.422 162 K HA 0.872 5.191 4.320 -0.002 0.000 0.251 162 K C -1.477 175.029 176.600 -0.156 0.000 0.933 162 K CA -0.910 55.245 56.287 -0.219 0.000 0.798 162 K CB 2.370 34.740 32.500 -0.218 0.000 1.238 162 K HN 0.878 nan 8.250 nan 0.000 0.428 163 A N 2.413 125.145 122.820 -0.148 0.000 2.449 163 A HA 0.587 4.906 4.320 -0.002 0.000 0.302 163 A C -1.390 176.199 177.584 0.008 0.000 1.048 163 A CA -0.711 51.352 52.037 0.043 0.000 0.708 163 A CB 1.323 20.470 19.000 0.245 0.000 1.274 163 A HN 0.780 nan 8.150 nan 0.000 0.410 164 N N 0.922 119.738 118.700 0.192 0.000 2.308 164 N HA 0.755 5.494 4.740 -0.002 0.000 0.283 164 N C -1.664 174.127 175.510 0.468 0.000 1.105 164 N CA -0.299 52.873 53.050 0.202 0.000 0.840 164 N CB 2.170 40.745 38.487 0.147 0.000 1.633 164 N HN 0.817 nan 8.380 nan 0.000 0.476 165 F N -0.153 119.914 119.950 0.194 0.000 2.744 165 F HA 0.537 5.062 4.527 -0.002 0.000 0.311 165 F C -1.663 174.164 175.800 0.045 0.000 1.144 165 F CA -1.065 57.037 58.000 0.170 0.000 0.938 165 F CB 0.852 39.932 39.000 0.133 0.000 1.292 165 F HN -0.009 nan 8.300 nan 0.000 0.444 166 K N 2.705 123.236 120.400 0.218 0.000 2.185 166 K HA 0.621 4.940 4.320 -0.002 0.000 0.269 166 K C -0.944 175.658 176.600 0.004 0.000 0.987 166 K CA -0.411 55.891 56.287 0.024 0.000 0.865 166 K CB 2.128 34.637 32.500 0.016 0.000 1.090 166 K HN 0.707 nan 8.250 nan 0.000 0.450 167 I N 2.571 123.051 120.570 -0.151 0.000 2.460 167 I HA 0.384 4.553 4.170 -0.002 0.000 0.298 167 I C 0.158 176.092 176.117 -0.306 0.000 0.989 167 I CA -0.819 60.306 61.300 -0.291 0.000 1.173 167 I CB 1.389 39.148 38.000 -0.401 0.000 1.338 167 I HN 0.219 nan 8.210 nan 0.000 0.456 168 R N 4.359 124.668 120.500 -0.318 0.000 2.352 168 R HA 0.365 4.704 4.340 -0.002 0.000 0.304 168 R C -0.998 175.199 176.300 -0.172 0.000 1.104 168 R CA -0.704 55.283 56.100 -0.188 0.000 0.991 168 R CB 0.507 30.746 30.300 -0.102 0.000 1.140 168 R HN 0.492 nan 8.270 nan 0.000 0.540 169 H N 1.734 120.821 119.070 0.028 0.000 2.646 169 H HA 0.137 4.692 4.556 -0.002 0.000 0.325 169 H C -0.045 175.317 175.328 0.056 0.000 1.075 169 H CA -0.072 56.018 56.048 0.070 0.000 1.421 169 H CB 0.834 30.684 29.762 0.146 0.000 1.461 169 H HN 0.370 nan 8.280 nan 0.000 0.525 170 N N 4.430 123.240 118.700 0.184 0.000 2.422 170 N HA 0.144 4.883 4.740 -0.002 0.000 0.264 170 N C 0.421 175.998 175.510 0.112 0.000 1.063 170 N CA -0.152 52.968 53.050 0.115 0.000 0.959 170 N CB 1.411 39.950 38.487 0.088 0.000 1.087 170 N HN 0.430 nan 8.380 nan 0.000 0.483 171 I N 1.073 121.695 120.570 0.088 0.000 2.612 171 I HA -0.002 4.167 4.170 -0.002 0.000 0.295 171 I C 1.968 178.121 176.117 0.060 0.000 1.011 171 I CA -0.555 60.787 61.300 0.070 0.000 1.326 171 I CB 0.954 38.989 38.000 0.058 0.000 1.427 171 I HN 0.559 nan 8.210 nan 0.000 0.537 172 E N 2.351 122.584 120.200 0.054 0.000 2.209 172 E HA -0.280 4.069 4.350 -0.002 0.000 0.196 172 E C 0.743 177.367 176.600 0.039 0.000 0.993 172 E CA 1.634 58.063 56.400 0.048 0.000 0.819 172 E CB -0.316 29.411 29.700 0.044 0.000 0.745 172 E HN 0.805 nan 8.360 nan 0.000 0.477 173 D N -0.337 120.084 120.400 0.035 0.000 2.355 173 D HA 0.058 4.697 4.640 -0.002 0.000 0.218 173 D C 1.441 177.759 176.300 0.028 0.000 1.004 173 D CA 0.804 54.821 54.000 0.029 0.000 0.880 173 D CB 0.488 41.303 40.800 0.025 0.000 0.911 173 D HN 0.402 nan 8.370 nan 0.000 0.528 174 G N -0.717 108.103 108.800 0.034 0.000 2.218 174 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 174 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 174 G C 0.390 175.309 174.900 0.031 0.000 0.994 174 G CA 0.232 45.351 45.100 0.031 0.000 0.637 174 G HN 0.592 nan 8.290 nan 0.000 0.505 175 S N -0.510 115.210 115.700 0.033 0.000 2.661 175 S HA 0.741 5.210 4.470 -0.002 0.000 0.265 175 S C 0.554 175.180 174.600 0.044 0.000 1.225 175 S CA 0.375 58.594 58.200 0.033 0.000 0.986 175 S CB 1.240 64.458 63.200 0.031 0.000 1.008 175 S HN 1.663 nan 8.310 nan 0.000 0.565 176 V N 1.045 120.985 119.914 0.043 0.000 2.769 176 V HA 0.729 4.848 4.120 -0.002 0.000 0.312 176 V C -0.960 175.177 176.094 0.073 0.000 1.061 176 V CA -0.985 61.349 62.300 0.057 0.000 0.931 176 V CB 1.487 33.331 31.823 0.034 0.000 1.010 176 V HN 0.793 nan 8.190 nan 0.000 0.433 177 Q N 3.120 122.993 119.800 0.121 0.000 2.372 177 Q HA 0.603 4.942 4.340 -0.002 0.000 0.259 177 Q C -1.161 174.931 176.000 0.155 0.000 0.993 177 Q CA -0.201 55.698 55.803 0.161 0.000 0.854 177 Q CB 1.157 30.030 28.738 0.225 0.000 1.231 177 Q HN 0.897 nan 8.270 nan 0.000 0.462 178 L N 2.679 123.952 121.223 0.083 0.000 2.417 178 L HA 0.763 5.102 4.340 -0.002 0.000 0.268 178 L C -0.219 176.639 176.870 -0.019 0.000 1.158 178 L CA -0.259 54.585 54.840 0.006 0.000 0.819 178 L CB 1.109 43.158 42.059 -0.017 0.000 1.112 178 L HN 0.825 nan 8.230 nan 0.000 0.458 179 A N 2.158 124.886 122.820 -0.153 0.000 2.547 179 A HA 0.536 4.855 4.320 -0.002 0.000 0.297 179 A C -1.690 175.706 177.584 -0.313 0.000 1.056 179 A CA -0.588 51.247 52.037 -0.337 0.000 0.688 179 A CB 1.717 20.369 19.000 -0.581 0.000 1.282 179 A HN 0.678 nan 8.150 nan 0.000 0.400 180 D N -0.312 119.890 120.400 -0.330 0.000 2.362 180 D HA 0.536 5.175 4.640 -0.002 0.000 0.247 180 D C -0.826 175.288 176.300 -0.310 0.000 1.050 180 D CA -0.082 53.759 54.000 -0.265 0.000 0.839 180 D CB 0.976 41.673 40.800 -0.172 0.000 1.283 180 D HN 0.628 nan 8.370 nan 0.000 0.477 181 H N 2.832 121.579 119.070 -0.537 0.000 2.587 181 H HA 0.359 4.914 4.556 -0.002 0.000 0.325 181 H C -1.861 173.261 175.328 -0.345 0.000 1.012 181 H CA -0.791 54.909 56.048 -0.582 0.000 1.213 181 H CB 0.585 29.662 29.762 -1.142 0.000 1.431 181 H HN 0.387 nan 8.280 nan 0.000 0.492 182 Y N 4.737 124.779 120.300 -0.431 0.000 2.328 182 Y HA 0.257 4.806 4.550 -0.002 0.000 0.333 182 Y C -0.884 174.865 175.900 -0.253 0.000 0.958 182 Y CA -0.553 57.414 58.100 -0.223 0.000 1.167 182 Y CB 1.146 39.514 38.460 -0.154 0.000 1.151 182 Y HN 0.697 nan 8.280 nan 0.000 0.470 183 Q N 4.920 124.508 119.800 -0.353 0.000 2.342 183 Q HA 0.508 4.847 4.340 -0.002 0.000 0.267 183 Q C -1.690 174.225 176.000 -0.142 0.000 1.038 183 Q CA -0.819 54.919 55.803 -0.108 0.000 0.832 183 Q CB 1.770 30.645 28.738 0.228 0.000 1.323 183 Q HN 0.763 nan 8.270 nan 0.000 0.448 184 Q N 2.402 122.216 119.800 0.022 0.000 2.304 184 Q HA 0.435 4.774 4.340 -0.002 0.000 0.270 184 Q C -1.601 174.438 176.000 0.066 0.000 1.035 184 Q CA -0.778 55.025 55.803 -0.000 0.000 0.781 184 Q CB 2.080 30.842 28.738 0.040 0.000 1.261 184 Q HN 0.580 nan 8.270 nan 0.000 0.444 185 N N 0.737 119.417 118.700 -0.032 0.000 2.284 185 N HA 0.557 5.296 4.740 -0.002 0.000 0.300 185 N C -1.551 173.956 175.510 -0.005 0.000 1.047 185 N CA -0.350 52.704 53.050 0.006 0.000 0.821 185 N CB 2.188 40.588 38.487 -0.145 0.000 1.337 185 N HN 0.276 nan 8.380 nan 0.000 0.482 186 T N 1.948 116.607 114.554 0.175 0.000 2.928 186 T HA 0.451 4.800 4.350 -0.002 0.000 0.296 186 T C -2.806 172.073 174.700 0.297 0.000 1.000 186 T CA -1.179 61.031 62.100 0.184 0.000 0.989 186 T CB 2.003 70.943 68.868 0.120 0.000 1.005 186 T HN 0.299 nan 8.240 nan 0.000 0.442 187 P HA 0.257 nan 4.420 nan 0.000 0.269 187 P C 0.403 177.804 177.300 0.168 0.000 1.209 187 P CA -0.216 63.042 63.100 0.263 0.000 0.776 187 P CB 1.203 33.028 31.700 0.207 0.000 0.876 188 I N 0.995 121.647 120.570 0.137 0.000 2.339 188 I HA 0.021 4.190 4.170 -0.002 0.000 0.245 188 I C 1.721 177.876 176.117 0.064 0.000 1.096 188 I CA 0.885 62.238 61.300 0.089 0.000 1.408 188 I CB -0.644 37.396 38.000 0.066 0.000 1.092 188 I HN 0.425 nan 8.210 nan 0.000 0.423 189 G N 0.804 109.636 108.800 0.055 0.000 2.599 189 G HA2 0.069 4.028 3.960 -0.002 0.000 0.264 189 G HA3 0.069 4.028 3.960 -0.002 0.000 0.264 189 G C -0.045 174.876 174.900 0.036 0.000 1.200 189 G CA -0.029 45.093 45.100 0.036 0.000 0.896 189 G HN 0.411 nan 8.290 nan 0.000 0.536 190 D N -1.111 119.304 120.400 0.025 0.000 2.340 190 D HA 0.170 4.809 4.640 -0.002 0.000 0.220 190 D C 1.331 177.641 176.300 0.016 0.000 1.039 190 D CA 0.145 54.159 54.000 0.022 0.000 0.866 190 D CB 0.046 40.857 40.800 0.017 0.000 0.913 190 D HN 0.511 nan 8.370 nan 0.000 0.523 191 G N 1.168 109.975 108.800 0.010 0.000 2.634 191 G HA2 0.414 4.372 3.960 -0.002 0.000 0.255 191 G HA3 0.414 4.372 3.960 -0.002 0.000 0.255 191 G C -1.943 172.959 174.900 0.003 0.000 1.205 191 G CA -1.048 44.053 45.100 0.000 0.000 0.884 191 G HN 0.085 nan 8.290 nan 0.000 0.549 192 P HA 0.346 nan 4.420 nan 0.000 0.279 192 P C -0.278 177.012 177.300 -0.016 0.000 1.239 192 P CA -0.199 62.899 63.100 -0.004 0.000 0.789 192 P CB 1.457 33.150 31.700 -0.011 0.000 0.933 193 V N 0.398 120.315 119.914 0.006 0.000 3.046 193 V HA 0.535 4.654 4.120 -0.002 0.000 0.316 193 V C -0.206 175.902 176.094 0.023 0.000 1.104 193 V CA -1.305 60.994 62.300 -0.002 0.000 1.006 193 V CB 1.668 33.537 31.823 0.076 0.000 1.058 193 V HN 0.305 nan 8.190 nan 0.000 0.440 194 L N 2.838 124.064 121.223 0.006 0.000 2.260 194 L HA 0.463 4.802 4.340 -0.002 0.000 0.289 194 L C -0.466 176.453 176.870 0.082 0.000 1.057 194 L CA -0.247 54.590 54.840 -0.004 0.000 0.811 194 L CB 1.006 43.011 42.059 -0.090 0.000 1.184 194 L HN 0.510 nan 8.230 nan 0.000 0.429 195 L N 6.721 127.973 121.223 0.048 0.000 2.261 195 L HA 0.392 4.731 4.340 -0.002 0.000 0.289 195 L C -1.775 175.137 176.870 0.069 0.000 1.059 195 L CA -1.657 53.207 54.840 0.039 0.000 0.816 195 L CB 0.716 42.785 42.059 0.018 0.000 1.191 195 L HN 0.414 nan 8.230 nan 0.000 0.431 196 P HA 0.238 nan 4.420 nan 0.000 0.278 196 P C -1.047 176.379 177.300 0.210 0.000 1.258 196 P CA -0.587 62.671 63.100 0.264 0.000 0.811 196 P CB 1.452 33.336 31.700 0.307 0.000 1.063 197 D N 0.414 120.933 120.400 0.197 0.000 2.387 197 D HA 0.165 4.804 4.640 -0.002 0.000 0.251 197 D C 0.144 176.508 176.300 0.107 0.000 1.141 197 D CA -0.147 53.893 54.000 0.068 0.000 0.987 197 D CB 0.252 41.029 40.800 -0.039 0.000 1.116 197 D HN 0.246 nan 8.370 nan 0.000 0.491 198 N N 1.597 120.350 118.700 0.089 0.000 2.411 198 N HA 0.041 4.780 4.740 -0.002 0.000 0.261 198 N C 0.075 175.695 175.510 0.183 0.000 1.248 198 N CA 0.512 53.636 53.050 0.123 0.000 0.885 198 N CB 0.103 38.649 38.487 0.097 0.000 1.062 198 N HN 0.443 nan 8.380 nan 0.000 0.471 199 H N -0.339 118.775 119.070 0.074 0.000 2.905 199 H HA 0.445 5.000 4.556 -0.002 0.000 0.280 199 H C -1.288 174.137 175.328 0.162 0.000 1.445 199 H CA -0.849 55.228 56.048 0.049 0.000 1.165 199 H CB 0.792 30.489 29.762 -0.108 0.000 1.857 199 H HN 0.487 nan 8.280 nan 0.000 0.567 200 Y N -0.510 119.738 120.300 -0.087 0.000 2.615 200 Y HA 0.684 5.233 4.550 -0.002 0.000 0.341 200 Y C -1.790 173.992 175.900 -0.197 0.000 1.089 200 Y CA -1.486 56.457 58.100 -0.261 0.000 1.049 200 Y CB 1.570 39.773 38.460 -0.428 0.000 1.296 200 Y HN 0.498 nan 8.280 nan 0.000 0.470 201 L N 2.733 123.911 121.223 -0.075 0.000 2.305 201 L HA 0.479 4.818 4.340 -0.002 0.000 0.284 201 L C -0.077 176.739 176.870 -0.090 0.000 1.013 201 L CA -0.917 53.846 54.840 -0.130 0.000 0.819 201 L CB 1.928 43.917 42.059 -0.117 0.000 1.227 201 L HN 0.805 nan 8.230 nan 0.000 0.417 202 S N 2.268 117.932 115.700 -0.060 0.000 2.439 202 S HA 0.439 4.908 4.470 -0.002 0.000 0.282 202 S C 0.042 174.566 174.600 -0.126 0.000 1.170 202 S CA -0.520 57.654 58.200 -0.044 0.000 1.054 202 S CB 0.296 63.520 63.200 0.041 0.000 0.956 202 S HN 0.677 nan 8.310 nan 0.000 0.490 203 T N 2.639 117.039 114.554 -0.256 0.000 2.885 203 T HA 0.708 5.057 4.350 -0.002 0.000 0.285 203 T C -0.988 173.610 174.700 -0.169 0.000 1.019 203 T CA -0.906 61.050 62.100 -0.241 0.000 1.010 203 T CB 1.481 70.090 68.868 -0.431 0.000 1.022 203 T HN 0.743 nan 8.240 nan 0.000 0.466 204 Q N 0.957 120.755 119.800 -0.004 0.000 2.289 204 Q HA 0.690 5.028 4.340 -0.002 0.000 0.270 204 Q C -1.623 174.469 176.000 0.153 0.000 1.038 204 Q CA -0.997 54.850 55.803 0.074 0.000 0.812 204 Q CB 2.089 30.879 28.738 0.087 0.000 1.300 204 Q HN 0.586 nan 8.270 nan 0.000 0.427 205 S N 0.847 116.652 115.700 0.176 0.000 2.536 205 S HA 0.886 5.355 4.470 -0.002 0.000 0.287 205 S C -1.260 173.418 174.600 0.131 0.000 1.101 205 S CA -0.745 57.554 58.200 0.164 0.000 0.950 205 S CB 1.906 65.247 63.200 0.235 0.000 1.056 205 S HN 0.786 nan 8.310 nan 0.000 0.481 206 A N 2.385 125.249 122.820 0.074 0.000 2.311 206 A HA 0.751 5.070 4.320 -0.002 0.000 0.306 206 A C -1.295 176.279 177.584 -0.016 0.000 1.189 206 A CA -0.501 51.562 52.037 0.043 0.000 0.791 206 A CB 0.270 19.307 19.000 0.063 0.000 1.172 206 A HN 0.570 nan 8.150 nan 0.000 0.481 207 L N 2.505 123.678 121.223 -0.083 0.000 2.295 207 L HA 0.720 5.059 4.340 -0.002 0.000 0.285 207 L C 0.699 177.522 176.870 -0.079 0.000 1.035 207 L CA 0.569 55.279 54.840 -0.216 0.000 0.806 207 L CB 1.601 43.286 42.059 -0.624 0.000 1.214 207 L HN 0.897 nan 8.230 nan 0.000 0.426 208 S N 1.908 117.650 115.700 0.070 0.000 2.705 208 S HA 0.825 5.294 4.470 -0.002 0.000 0.280 208 S C -1.115 173.593 174.600 0.179 0.000 1.174 208 S CA -1.097 57.214 58.200 0.185 0.000 0.823 208 S CB 2.238 65.490 63.200 0.086 0.000 1.162 208 S HN 0.277 nan 8.310 nan 0.000 0.487 209 K N 0.764 121.226 120.400 0.103 0.000 2.328 209 K HA 0.500 4.818 4.320 -0.002 0.000 0.246 209 K C -1.640 175.078 176.600 0.197 0.000 0.955 209 K CA -0.549 55.778 56.287 0.068 0.000 0.817 209 K CB 1.676 34.163 32.500 -0.021 0.000 1.208 209 K HN 0.780 nan 8.250 nan 0.000 0.432 210 D N 3.384 124.025 120.400 0.401 0.000 2.313 210 D HA 0.142 4.781 4.640 -0.002 0.000 0.239 210 D C -1.433 174.907 176.300 0.066 0.000 1.142 210 D CA -1.932 52.136 54.000 0.113 0.000 0.847 210 D CB 1.332 42.102 40.800 -0.050 0.000 1.082 210 D HN 0.088 nan 8.370 nan 0.000 0.480 211 P HA -0.116 nan 4.420 nan 0.000 0.219 211 P C 0.379 177.672 177.300 -0.013 0.000 1.146 211 P CA 0.737 63.847 63.100 0.018 0.000 0.808 211 P CB 0.491 32.199 31.700 0.013 0.000 0.779 212 N N -0.068 118.607 118.700 -0.042 0.000 2.268 212 N HA 0.038 4.777 4.740 -0.002 0.000 0.204 212 N C 0.146 175.596 175.510 -0.100 0.000 1.124 212 N CA 0.256 53.272 53.050 -0.057 0.000 0.838 212 N CB 0.189 38.646 38.487 -0.050 0.000 0.994 212 N HN 0.274 nan 8.380 nan 0.000 0.489 213 E N 0.427 120.530 120.200 -0.162 0.000 2.145 213 E HA 0.271 4.620 4.350 -0.002 0.000 0.270 213 E C 0.121 176.617 176.600 -0.173 0.000 0.906 213 E CA -0.336 55.899 56.400 -0.276 0.000 0.761 213 E CB 1.157 30.449 29.700 -0.679 0.000 1.116 213 E HN -0.228 nan 8.360 nan 0.000 0.408 214 K N 2.240 122.581 120.400 -0.098 0.000 2.356 214 K HA 0.235 4.554 4.320 -0.002 0.000 0.195 214 K C 0.164 176.773 176.600 0.016 0.000 1.037 214 K CA 0.166 56.439 56.287 -0.024 0.000 1.014 214 K CB 0.339 32.829 32.500 -0.017 0.000 0.815 214 K HN 0.329 nan 8.250 nan 0.000 0.507 215 R N 1.275 121.775 120.500 0.001 0.000 2.582 215 R HA 0.067 4.406 4.340 -0.002 0.000 0.271 215 R C -0.382 176.044 176.300 0.209 0.000 1.078 215 R CA -0.533 55.613 56.100 0.076 0.000 1.127 215 R CB 0.353 30.687 30.300 0.057 0.000 1.038 215 R HN -0.018 nan 8.270 nan 0.000 0.500 216 D N 2.289 122.840 120.400 0.252 0.000 2.401 216 D HA -0.005 4.634 4.640 -0.002 0.000 0.254 216 D C -0.426 176.176 176.300 0.503 0.000 1.192 216 D CA 0.629 54.855 54.000 0.377 0.000 0.885 216 D CB 0.297 41.300 40.800 0.339 0.000 1.147 216 D HN 0.510 nan 8.370 nan 0.000 0.478 217 H N 1.581 120.695 119.070 0.073 0.000 2.966 217 H HA 0.599 5.154 4.556 -0.002 0.000 0.330 217 H C -1.489 173.283 175.328 -0.926 0.000 1.292 217 H CA -1.224 54.622 56.048 -0.336 0.000 1.127 217 H CB 1.081 30.744 29.762 -0.165 0.000 1.863 217 H HN 0.395 nan 8.280 nan 0.000 0.543 218 M N 2.068 121.111 119.600 -0.928 0.000 2.255 218 M HA 0.394 4.873 4.480 -0.002 0.000 0.275 218 M C -2.146 174.057 176.300 -0.161 0.000 1.050 218 M CA -0.676 54.237 55.300 -0.645 0.000 0.978 218 M CB 1.836 33.949 32.600 -0.812 0.000 1.761 218 M HN 0.378 nan 8.290 nan 0.000 0.479 219 V N 5.309 125.191 119.914 -0.053 0.000 2.394 219 V HA 0.590 4.709 4.120 -0.002 0.000 0.282 219 V C -0.892 175.199 176.094 -0.004 0.000 1.031 219 V CA -0.679 61.614 62.300 -0.013 0.000 0.881 219 V CB 1.565 33.399 31.823 0.018 0.000 0.982 219 V HN 0.749 nan 8.190 nan 0.000 0.451 220 L N 6.510 127.728 121.223 -0.008 0.000 2.385 220 L HA 0.743 5.081 4.340 -0.002 0.000 0.273 220 L C -1.173 175.660 176.870 -0.061 0.000 0.990 220 L CA -0.490 54.349 54.840 -0.001 0.000 0.821 220 L CB 1.733 43.859 42.059 0.111 0.000 1.279 220 L HN 0.602 nan 8.230 nan 0.000 0.412 221 L N 4.451 125.630 121.223 -0.074 0.000 2.325 221 L HA 0.673 5.012 4.340 -0.002 0.000 0.281 221 L C -0.981 175.789 176.870 -0.167 0.000 1.004 221 L CA 0.165 54.914 54.840 -0.152 0.000 0.823 221 L CB 1.426 43.424 42.059 -0.102 0.000 1.236 221 L HN 0.824 nan 8.230 nan 0.000 0.415 222 E N 4.085 124.109 120.200 -0.293 0.000 2.292 222 E HA 0.452 4.801 4.350 -0.002 0.000 0.272 222 E C -1.850 174.516 176.600 -0.389 0.000 0.881 222 E CA -0.595 55.679 56.400 -0.210 0.000 0.754 222 E CB 1.376 31.026 29.700 -0.083 0.000 1.201 222 E HN 0.549 nan 8.360 nan 0.000 0.425 223 F N 2.836 122.789 119.950 0.004 0.000 2.444 223 F HA 0.447 4.973 4.527 -0.001 0.000 0.342 223 F C -0.457 175.330 175.800 -0.022 0.000 1.121 223 F CA -0.735 57.268 58.000 0.005 0.000 0.997 223 F CB 1.774 40.777 39.000 0.005 0.000 1.130 223 F HN 0.117 nan 8.300 nan 0.000 0.454 224 V N 2.458 122.459 119.914 0.144 0.000 2.483 224 V HA 0.573 4.692 4.120 -0.002 0.000 0.297 224 V C -0.548 175.562 176.094 0.027 0.000 1.027 224 V CA -0.600 61.724 62.300 0.039 0.000 0.855 224 V CB 1.891 33.713 31.823 -0.002 0.000 0.995 224 V HN 0.787 nan 8.190 nan 0.000 0.424 225 T N 3.585 118.115 114.554 -0.039 0.000 2.881 225 T HA 0.709 5.058 4.350 -0.002 0.000 0.290 225 T C 0.042 174.604 174.700 -0.230 0.000 1.000 225 T CA -0.321 61.720 62.100 -0.097 0.000 0.978 225 T CB 1.818 70.655 68.868 -0.051 0.000 0.997 225 T HN 0.951 nan 8.240 nan 0.000 0.443 226 A N 2.317 124.895 122.820 -0.402 0.000 2.388 226 A HA 0.898 5.217 4.320 -0.002 0.000 0.257 226 A C 0.294 177.594 177.584 -0.474 0.000 1.095 226 A CA -0.246 51.446 52.037 -0.576 0.000 0.791 226 A CB 0.137 18.386 19.000 -1.252 0.000 1.029 226 A HN 1.270 nan 8.150 nan 0.000 0.489 227 A N -0.060 122.405 122.820 -0.591 0.000 2.557 227 A HA 0.813 5.132 4.320 -0.002 0.000 0.292 227 A C 0.583 177.702 177.584 -0.775 0.000 1.139 227 A CA 0.006 51.662 52.037 -0.634 0.000 0.665 227 A CB 0.166 18.771 19.000 -0.658 0.000 1.285 227 A HN 2.597 nan 8.150 nan 0.000 0.433 228 G N -1.356 107.178 108.800 -0.443 0.000 2.278 228 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.210 228 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.210 228 G C 0.185 175.090 174.900 0.008 0.000 1.000 228 G CA 0.280 45.319 45.100 -0.101 0.000 0.635 228 G HN 0.980 nan 8.290 nan 0.000 0.495 229 I N 0.000 120.544 120.570 -0.043 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.302 61.300 0.004 0.000 1.566 229 I CB 0.000 37.920 38.000 -0.134 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494