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 2nlj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FSCRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYCQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 I N 1.518 122.073 120.570 -0.026 0.000 2.352 2 I HA 0.237 4.407 4.170 0.000 0.000 0.290 2 I C -0.344 175.754 176.117 -0.031 0.000 1.036 2 I CA -0.709 60.577 61.300 -0.024 0.000 1.336 2 I CB 0.693 38.669 38.000 -0.040 0.000 1.407 2 I HN 0.215 nan 8.210 nan 0.000 0.497 3 L N 8.432 129.649 121.223 -0.010 0.000 2.305 3 L HA 0.364 4.704 4.340 0.000 0.000 0.281 3 L C -0.907 175.961 176.870 -0.004 0.000 1.085 3 L CA -0.046 54.793 54.840 -0.001 0.000 0.813 3 L CB 0.879 42.947 42.059 0.014 0.000 1.157 3 L HN 0.374 nan 8.230 nan 0.000 0.436 4 L N 5.069 126.289 121.223 -0.006 0.000 2.324 4 L HA 0.468 4.808 4.340 0.000 0.000 0.274 4 L C -0.209 176.678 176.870 0.027 0.000 1.012 4 L CA 0.095 54.928 54.840 -0.012 0.000 0.859 4 L CB 1.243 43.264 42.059 -0.063 0.000 1.224 4 L HN 0.641 nan 8.230 nan 0.000 0.429 5 T N 3.492 118.075 114.554 0.049 0.000 2.744 5 T HA 0.418 4.768 4.350 0.000 0.000 0.291 5 T C -0.060 174.697 174.700 0.094 0.000 0.957 5 T CA -0.360 61.781 62.100 0.067 0.000 1.002 5 T CB 0.697 69.604 68.868 0.065 0.000 0.919 5 T HN 0.381 nan 8.240 nan 0.000 0.468 6 Q N 2.240 122.101 119.800 0.101 0.000 2.381 6 Q HA 0.546 4.886 4.340 0.000 0.000 0.263 6 Q C -0.718 175.357 176.000 0.125 0.000 1.030 6 Q CA -0.490 55.399 55.803 0.142 0.000 0.772 6 Q CB 1.630 30.455 28.738 0.144 0.000 1.232 6 Q HN 0.598 nan 8.270 nan 0.000 0.476 7 S N 3.047 118.823 115.700 0.128 0.000 2.548 7 S HA 0.639 5.109 4.470 0.000 0.000 0.276 7 S C -2.522 172.132 174.600 0.090 0.000 1.129 7 S CA -1.209 57.048 58.200 0.095 0.000 0.931 7 S CB 1.247 64.490 63.200 0.072 0.000 1.068 7 S HN 0.407 nan 8.310 nan 0.000 0.480 8 P HA 0.320 nan 4.420 nan 0.000 0.274 8 P C 0.508 177.860 177.300 0.086 0.000 1.237 8 P CA -0.418 62.718 63.100 0.061 0.000 0.793 8 P CB 0.916 32.638 31.700 0.036 0.000 0.977 9 A N 2.331 125.195 122.820 0.074 0.000 2.014 9 A HA 0.078 4.398 4.320 0.000 0.000 0.218 9 A C 1.228 178.868 177.584 0.093 0.000 1.163 9 A CA 0.881 52.965 52.037 0.079 0.000 0.652 9 A CB -0.483 18.552 19.000 0.058 0.000 0.808 9 A HN 0.572 nan 8.150 nan 0.000 0.449 10 I N 0.360 120.980 120.570 0.082 0.000 2.582 10 I HA 0.335 4.505 4.170 0.000 0.000 0.292 10 I C -1.278 174.877 176.117 0.062 0.000 1.066 10 I CA -0.601 60.753 61.300 0.090 0.000 1.053 10 I CB 2.114 40.160 38.000 0.076 0.000 1.241 10 I HN -0.071 nan 8.210 nan 0.000 0.421 11 L N 4.365 125.623 121.223 0.059 0.000 2.325 11 L HA 0.444 4.784 4.340 0.000 0.000 0.281 11 L C -0.363 176.505 176.870 -0.004 0.000 1.004 11 L CA -0.208 54.619 54.840 -0.023 0.000 0.823 11 L CB 1.848 43.813 42.059 -0.156 0.000 1.236 11 L HN 0.566 nan 8.230 nan 0.000 0.415 12 S N 2.992 118.687 115.700 -0.008 0.000 2.420 12 S HA 0.544 5.014 4.470 0.000 0.000 0.313 12 S C -0.250 174.339 174.600 -0.018 0.000 1.079 12 S CA -0.326 57.884 58.200 0.017 0.000 1.104 12 S CB 1.866 65.090 63.200 0.040 0.000 0.969 12 S HN 0.408 nan 8.310 nan 0.000 0.471 13 V N 3.236 123.135 119.914 -0.025 0.000 3.001 13 V HA 0.666 4.786 4.120 0.000 0.000 0.314 13 V C -0.313 175.761 176.094 -0.033 0.000 1.099 13 V CA -0.493 61.775 62.300 -0.053 0.000 0.989 13 V CB 2.523 34.285 31.823 -0.103 0.000 1.040 13 V HN 0.766 nan 8.190 nan 0.000 0.434 14 S N 4.784 120.459 115.700 -0.040 0.000 2.578 14 S HA 0.548 5.018 4.470 0.000 0.000 0.283 14 S C -2.694 171.875 174.600 -0.050 0.000 1.195 14 S CA -0.926 57.253 58.200 -0.036 0.000 1.050 14 S CB 1.484 64.668 63.200 -0.027 0.000 1.012 14 S HN 0.726 nan 8.310 nan 0.000 0.511 15 P HA 0.102 nan 4.420 nan 0.000 0.261 15 P C 0.966 178.234 177.300 -0.053 0.000 1.173 15 P CA 1.230 64.297 63.100 -0.055 0.000 0.760 15 P CB 0.103 31.769 31.700 -0.057 0.000 0.783 16 G N 1.724 110.489 108.800 -0.059 0.000 2.253 16 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 16 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 16 G C 0.272 175.130 174.900 -0.070 0.000 0.998 16 G CA -0.157 44.907 45.100 -0.059 0.000 0.621 16 G HN 0.544 nan 8.290 nan 0.000 0.524 17 E N 0.051 120.205 120.200 -0.076 0.000 2.397 17 E HA 0.456 4.806 4.350 0.000 0.000 0.254 17 E C 0.578 177.109 176.600 -0.115 0.000 1.231 17 E CA -0.497 55.851 56.400 -0.087 0.000 0.954 17 E CB 0.452 30.101 29.700 -0.084 0.000 1.024 17 E HN 0.348 nan 8.360 nan 0.000 0.481 18 R N 1.006 121.433 120.500 -0.121 0.000 2.229 18 R HA 0.310 4.650 4.340 0.000 0.000 0.328 18 R C -1.321 174.867 176.300 -0.187 0.000 1.009 18 R CA -0.348 55.664 56.100 -0.148 0.000 0.864 18 R CB 0.935 31.163 30.300 -0.121 0.000 1.085 18 R HN 0.254 nan 8.270 nan 0.000 0.453 19 V N 3.582 123.345 119.914 -0.252 0.000 2.667 19 V HA 0.640 4.760 4.120 0.000 0.000 0.308 19 V C -1.044 174.799 176.094 -0.418 0.000 1.048 19 V CA -0.347 61.737 62.300 -0.360 0.000 0.928 19 V CB 2.317 33.861 31.823 -0.465 0.000 1.004 19 V HN 0.934 nan 8.190 nan 0.000 0.444 20 S N 5.829 121.251 115.700 -0.465 0.000 2.756 20 S HA 0.617 5.087 4.470 0.000 0.000 0.303 20 S C -1.013 173.341 174.600 -0.410 0.000 1.135 20 S CA -0.254 57.729 58.200 -0.362 0.000 1.066 20 S CB 0.897 63.981 63.200 -0.193 0.000 1.008 20 S HN 0.532 nan 8.310 nan 0.000 0.482 21 F N 1.827 121.640 119.950 -0.229 0.000 2.394 21 F HA 0.550 5.077 4.527 0.000 0.000 0.340 21 F C 1.040 176.846 175.800 0.010 0.000 1.105 21 F CA -0.390 57.523 58.000 -0.144 0.000 1.124 21 F CB 1.266 40.100 39.000 -0.277 0.000 1.145 21 F HN 0.406 nan 8.300 nan 0.000 0.505 22 S N 2.277 118.177 115.700 0.333 0.000 2.509 22 S HA 0.637 5.108 4.470 0.000 0.000 0.297 22 S C -1.210 173.667 174.600 0.462 0.000 1.118 22 S CA -0.531 57.877 58.200 0.345 0.000 1.074 22 S CB 1.133 64.447 63.200 0.189 0.000 1.038 22 S HN 0.842 nan 8.310 nan 0.000 0.498 23 C N 6.271 125.853 119.300 0.470 0.000 2.432 23 C HA 0.673 5.133 4.460 0.000 0.000 0.334 23 C C -0.657 174.522 174.990 0.316 0.000 1.155 23 C CA -0.648 58.566 59.018 0.327 0.000 1.335 23 C CB 0.223 28.058 27.740 0.159 0.000 1.964 23 C HN 1.042 nan 8.230 nan 0.000 0.444 24 R N 4.722 125.344 120.500 0.204 0.000 2.343 24 R HA 0.717 5.058 4.340 0.000 0.000 0.320 24 R C -0.230 176.152 176.300 0.138 0.000 0.956 24 R CA -0.089 56.121 56.100 0.183 0.000 0.836 24 R CB 1.419 31.790 30.300 0.119 0.000 1.151 24 R HN 0.903 nan 8.270 nan 0.000 0.450 25 A N 2.276 125.200 122.820 0.174 0.000 2.304 25 A HA 0.240 4.560 4.320 0.000 0.000 0.301 25 A C 1.009 178.639 177.584 0.077 0.000 1.132 25 A CA -0.311 51.784 52.037 0.097 0.000 0.819 25 A CB 1.050 20.113 19.000 0.106 0.000 1.094 25 A HN 0.952 nan 8.150 nan 0.000 0.492 26 S N 0.448 116.175 115.700 0.045 0.000 2.474 26 S HA 0.009 4.479 4.470 0.000 0.000 0.235 26 S C 0.569 175.194 174.600 0.041 0.000 0.997 26 S CA 1.002 59.225 58.200 0.039 0.000 0.949 26 S CB -0.518 62.698 63.200 0.027 0.000 0.766 26 S HN 0.895 nan 8.310 nan 0.000 0.517 27 Q N -0.548 119.281 119.800 0.048 0.000 2.590 27 Q HA 0.584 4.924 4.340 0.000 0.000 0.295 27 Q C -1.134 174.907 176.000 0.068 0.000 0.973 27 Q CA -0.943 54.889 55.803 0.049 0.000 0.768 27 Q CB 1.056 29.817 28.738 0.039 0.000 1.479 27 Q HN -0.027 nan 8.270 nan 0.000 0.419 28 S N 0.639 116.377 115.700 0.064 0.000 2.516 28 S HA 0.279 4.749 4.470 0.000 0.000 0.282 28 S C 0.440 175.093 174.600 0.089 0.000 1.286 28 S CA -0.378 57.871 58.200 0.081 0.000 1.066 28 S CB -0.281 62.954 63.200 0.058 0.000 0.884 28 S HN 0.559 nan 8.310 nan 0.000 0.491 29 I N 2.477 123.129 120.570 0.136 0.000 3.426 29 I HA 0.502 4.672 4.170 0.000 0.000 0.329 29 I C 0.894 177.086 176.117 0.124 0.000 1.553 29 I CA -0.448 60.908 61.300 0.093 0.000 1.019 29 I CB -0.376 37.629 38.000 0.009 0.000 1.376 29 I HN 0.824 nan 8.210 nan 0.000 0.525 30 G N 3.039 111.929 108.800 0.151 0.000 2.629 30 G HA2 -0.398 3.562 3.960 0.000 0.000 0.313 30 G HA3 -0.398 3.562 3.960 0.000 0.000 0.313 30 G C 0.597 175.650 174.900 0.256 0.000 1.217 30 G CA 1.155 46.344 45.100 0.148 0.000 0.994 30 G HN 0.819 nan 8.290 nan 0.000 0.549 31 T N -2.920 111.760 114.554 0.211 0.000 3.339 31 T HA 0.460 4.810 4.350 0.000 0.000 0.292 31 T C 0.037 174.790 174.700 0.089 0.000 1.012 31 T CA 0.757 63.022 62.100 0.275 0.000 0.937 31 T CB 0.704 69.711 68.868 0.232 0.000 1.164 31 T HN 0.303 nan 8.240 nan 0.000 0.509 32 D N 1.774 122.145 120.400 -0.047 0.000 3.008 32 D HA 0.331 4.971 4.640 0.000 0.000 0.242 32 D C -0.326 175.544 176.300 -0.716 0.000 1.222 32 D CA -0.090 53.760 54.000 -0.251 0.000 0.883 32 D CB -0.029 40.697 40.800 -0.123 0.000 1.110 32 D HN 0.437 nan 8.370 nan 0.000 0.455 33 I N 0.447 120.492 120.570 -0.875 0.000 2.603 33 I HA 0.243 4.413 4.170 0.000 0.000 0.300 33 I C -0.785 174.690 176.117 -1.070 0.000 1.017 33 I CA -0.638 60.023 61.300 -1.066 0.000 1.098 33 I CB 1.484 38.697 38.000 -1.311 0.000 1.279 33 I HN 0.009 nan 8.210 nan 0.000 0.437 34 H N 4.241 122.993 119.070 -0.530 0.000 2.806 34 H HA 0.316 4.873 4.556 0.000 0.000 0.367 34 H C -1.765 173.291 175.328 -0.453 0.000 1.136 34 H CA -0.584 55.211 56.048 -0.421 0.000 1.178 34 H CB 1.122 30.634 29.762 -0.417 0.000 1.718 34 H HN 0.549 nan 8.280 nan 0.000 0.540 35 W N 1.967 123.154 121.300 -0.189 0.000 2.529 35 W HA 0.432 5.093 4.660 0.000 0.000 0.321 35 W C -0.779 175.529 176.519 -0.352 0.000 1.047 35 W CA -0.510 56.763 57.345 -0.121 0.000 1.216 35 W CB 0.952 30.401 29.460 -0.017 0.000 1.357 35 W HN 0.405 nan 8.180 nan 0.000 0.489 36 Y N 1.308 121.794 120.300 0.309 0.000 2.468 36 Y HA 0.377 4.927 4.550 0.000 0.000 0.342 36 Y C 0.068 176.018 175.900 0.084 0.000 1.021 36 Y CA -1.353 56.840 58.100 0.155 0.000 1.079 36 Y CB 1.913 40.445 38.460 0.119 0.000 1.226 36 Y HN 0.296 nan 8.280 nan 0.000 0.460 37 Q N 2.748 122.573 119.800 0.040 0.000 2.316 37 Q HA 0.388 4.728 4.340 0.000 0.000 0.264 37 Q C -1.560 174.345 176.000 -0.159 0.000 0.987 37 Q CA -0.870 54.762 55.803 -0.284 0.000 0.852 37 Q CB 1.863 30.373 28.738 -0.381 0.000 1.287 37 Q HN 0.825 nan 8.270 nan 0.000 0.448 38 Q N 4.163 123.849 119.800 -0.191 0.000 2.303 38 Q HA 0.372 4.712 4.340 0.000 0.000 0.267 38 Q C -1.187 174.751 176.000 -0.104 0.000 1.011 38 Q CA -0.510 55.241 55.803 -0.086 0.000 0.740 38 Q CB 1.418 30.158 28.738 0.004 0.000 1.250 38 Q HN 0.631 nan 8.270 nan 0.000 0.458 39 R N 1.130 121.578 120.500 -0.086 0.000 2.577 39 R HA 0.321 4.661 4.340 0.000 0.000 0.269 39 R C -0.211 176.068 176.300 -0.036 0.000 1.084 39 R CA -0.517 55.547 56.100 -0.061 0.000 1.163 39 R CB 0.683 30.953 30.300 -0.049 0.000 1.100 39 R HN 0.544 nan 8.270 nan 0.000 0.547 40 T N 3.415 117.955 114.554 -0.025 0.000 2.750 40 T HA -0.075 4.275 4.350 0.000 0.000 0.277 40 T C 0.594 175.281 174.700 -0.021 0.000 0.996 40 T CA 0.537 62.628 62.100 -0.014 0.000 1.195 40 T CB -0.281 68.578 68.868 -0.014 0.000 0.963 40 T HN 0.610 nan 8.240 nan 0.000 0.516 41 N N 0.597 119.286 118.700 -0.018 0.000 2.713 41 N HA -0.144 4.596 4.740 0.000 0.000 0.251 41 N C 0.448 175.938 175.510 -0.034 0.000 1.117 41 N CA 1.353 54.389 53.050 -0.025 0.000 0.770 41 N CB -1.120 37.355 38.487 -0.020 0.000 1.137 41 N HN 0.823 nan 8.380 nan 0.000 0.566 42 G N -0.682 108.094 108.800 -0.040 0.000 2.552 42 G HA2 0.641 4.601 3.960 0.000 0.000 0.324 42 G HA3 0.641 4.601 3.960 0.000 0.000 0.324 42 G C -0.011 174.854 174.900 -0.058 0.000 1.217 42 G CA 0.249 45.322 45.100 -0.045 0.000 0.989 42 G HN 0.244 nan 8.290 nan 0.000 0.490 43 S N -0.250 115.414 115.700 -0.060 0.000 2.687 43 S HA 0.669 5.139 4.470 0.000 0.000 0.283 43 S C -2.711 171.845 174.600 -0.073 0.000 1.170 43 S CA -1.150 57.003 58.200 -0.079 0.000 1.008 43 S CB 1.583 64.739 63.200 -0.072 0.000 1.026 43 S HN 0.320 nan 8.310 nan 0.000 0.541 44 P HA 0.213 nan 4.420 nan 0.000 0.266 44 P C -0.695 176.635 177.300 0.049 0.000 1.193 44 P CA -0.023 63.049 63.100 -0.046 0.000 0.770 44 P CB 0.314 31.909 31.700 -0.175 0.000 0.836 45 R N 2.775 123.338 120.500 0.106 0.000 2.532 45 R HA 0.397 4.737 4.340 0.000 0.000 0.297 45 R C -1.046 175.296 176.300 0.070 0.000 0.984 45 R CA -1.093 55.050 56.100 0.073 0.000 0.884 45 R CB 0.748 31.031 30.300 -0.027 0.000 1.182 45 R HN 0.333 nan 8.270 nan 0.000 0.442 46 L N 5.499 126.735 121.223 0.021 0.000 2.513 46 L HA 0.091 4.431 4.340 0.000 0.000 0.272 46 L C -0.255 176.487 176.870 -0.214 0.000 1.187 46 L CA 0.800 55.480 54.840 -0.266 0.000 0.895 46 L CB 0.584 42.512 42.059 -0.218 0.000 1.147 46 L HN 0.868 nan 8.230 nan 0.000 0.483 47 L N 5.370 126.452 121.223 -0.235 0.000 2.547 47 L HA 0.340 4.680 4.340 0.000 0.000 0.218 47 L C -0.104 176.713 176.870 -0.088 0.000 1.048 47 L CA 0.008 54.733 54.840 -0.192 0.000 0.859 47 L CB 0.281 42.203 42.059 -0.228 0.000 1.128 47 L HN 0.462 nan 8.230 nan 0.000 0.483 48 I N 1.176 121.732 120.570 -0.022 0.000 2.610 48 I HA 0.212 4.382 4.170 0.000 0.000 0.289 48 I C -0.809 175.356 176.117 0.080 0.000 1.163 48 I CA -0.429 60.921 61.300 0.084 0.000 1.044 48 I CB 2.018 40.145 38.000 0.212 0.000 1.251 48 I HN 0.147 nan 8.210 nan 0.000 0.424 49 K N 4.783 125.234 120.400 0.085 0.000 2.156 49 K HA 0.567 4.887 4.320 0.000 0.000 0.250 49 K C -0.904 175.858 176.600 0.269 0.000 0.955 49 K CA -0.601 55.755 56.287 0.115 0.000 0.855 49 K CB 1.228 33.686 32.500 -0.069 0.000 1.101 49 K HN 0.405 nan 8.250 nan 0.000 0.434 50 Y N 1.127 121.641 120.300 0.357 0.000 3.001 50 Y HA -0.344 4.206 4.550 0.000 0.000 0.199 50 Y C 1.129 177.076 175.900 0.079 0.000 1.320 50 Y CA 0.777 58.928 58.100 0.086 0.000 0.974 50 Y CB -2.296 36.233 38.460 0.115 0.000 1.291 50 Y HN 1.050 nan 8.280 nan 0.000 0.465 51 A N -1.140 121.767 122.820 0.145 0.000 2.621 51 A HA -0.429 3.892 4.320 0.000 0.000 0.235 51 A C 1.705 179.471 177.584 0.303 0.000 0.477 51 A CA 2.881 55.092 52.037 0.290 0.000 1.115 51 A CB -2.048 17.175 19.000 0.372 0.000 1.400 51 A HN 1.715 nan 8.150 nan 0.000 0.691 52 S N -1.206 114.637 115.700 0.238 0.000 2.817 52 S HA 0.397 4.867 4.470 0.000 0.000 0.262 52 S C -0.176 174.513 174.600 0.149 0.000 1.051 52 S CA 0.522 58.829 58.200 0.179 0.000 1.185 52 S CB 0.165 63.451 63.200 0.143 0.000 1.152 52 S HN 0.624 nan 8.310 nan 0.000 0.653 53 E N 3.520 123.824 120.200 0.172 0.000 2.152 53 E HA 0.349 4.699 4.350 0.000 0.000 0.285 53 E C -0.176 176.490 176.600 0.109 0.000 1.043 53 E CA -0.336 56.148 56.400 0.139 0.000 0.839 53 E CB 1.037 30.840 29.700 0.173 0.000 1.069 53 E HN 0.569 nan 8.360 nan 0.000 0.399 54 S N 3.593 119.343 115.700 0.083 0.000 2.568 54 S HA 0.139 4.609 4.470 0.000 0.000 0.282 54 S C 0.378 175.005 174.600 0.045 0.000 1.338 54 S CA -0.570 57.668 58.200 0.064 0.000 1.045 54 S CB 0.642 63.878 63.200 0.060 0.000 0.873 54 S HN 0.311 nan 8.310 nan 0.000 0.516 55 I N 1.726 122.308 120.570 0.021 0.000 2.498 55 I HA 0.296 4.466 4.170 0.000 0.000 0.301 55 I C 0.679 176.798 176.117 0.003 0.000 0.984 55 I CA -0.625 60.676 61.300 0.002 0.000 1.204 55 I CB 1.405 39.385 38.000 -0.034 0.000 1.362 55 I HN 0.659 nan 8.210 nan 0.000 0.471 56 S N 3.024 118.726 115.700 0.004 0.000 2.549 56 S HA 0.396 4.866 4.470 0.000 0.000 0.283 56 S C 1.018 175.617 174.600 -0.001 0.000 1.320 56 S CA 0.577 58.781 58.200 0.006 0.000 1.058 56 S CB 0.761 63.966 63.200 0.008 0.000 0.882 56 S HN 1.084 nan 8.310 nan 0.000 0.498 57 G N 2.224 111.027 108.800 0.004 0.000 2.176 57 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 57 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 57 G C -0.065 174.834 174.900 -0.003 0.000 0.986 57 G CA -0.468 44.633 45.100 0.000 0.000 0.643 57 G HN 0.552 nan 8.290 nan 0.000 0.522 58 I N 1.529 122.098 120.570 -0.001 0.000 2.359 58 I HA 0.364 4.534 4.170 0.000 0.000 0.294 58 I C -1.815 174.348 176.117 0.077 0.000 0.987 58 I CA -2.989 58.307 61.300 -0.006 0.000 1.225 58 I CB 0.780 38.742 38.000 -0.065 0.000 1.366 58 I HN -0.162 nan 8.210 nan 0.000 0.466 59 P HA 0.066 nan 4.420 nan 0.000 0.261 59 P C 0.979 178.402 177.300 0.205 0.000 1.173 59 P CA 0.343 63.559 63.100 0.193 0.000 0.760 59 P CB 0.559 32.427 31.700 0.280 0.000 0.783 60 S N 4.255 120.024 115.700 0.114 0.000 2.465 60 S HA -0.213 4.257 4.470 0.000 0.000 0.241 60 S C 1.576 176.218 174.600 0.070 0.000 1.000 60 S CA 1.019 59.270 58.200 0.085 0.000 0.964 60 S CB -0.607 62.621 63.200 0.047 0.000 0.763 60 S HN 0.564 nan 8.310 nan 0.000 0.512 61 R N -0.581 119.949 120.500 0.050 0.000 2.316 61 R HA 0.142 4.482 4.340 0.000 0.000 0.202 61 R C -0.732 175.474 176.300 -0.157 0.000 1.029 61 R CA 0.034 56.092 56.100 -0.070 0.000 1.018 61 R CB -0.567 29.651 30.300 -0.138 0.000 0.888 61 R HN 0.389 nan 8.270 nan 0.000 0.471 62 F N 2.012 121.956 119.950 -0.011 0.000 2.408 62 F HA 0.295 4.822 4.527 0.000 0.000 0.344 62 F C 0.593 176.374 175.800 -0.032 0.000 1.112 62 F CA -0.009 57.976 58.000 -0.024 0.000 1.096 62 F CB 1.684 40.683 39.000 -0.002 0.000 1.129 62 F HN 0.098 nan 8.300 nan 0.000 0.486 63 S N 1.840 117.607 115.700 0.110 0.000 2.588 63 S HA 0.918 5.388 4.470 0.000 0.000 0.269 63 S C -0.860 173.741 174.600 0.002 0.000 1.157 63 S CA -0.696 57.539 58.200 0.059 0.000 0.824 63 S CB 1.667 64.882 63.200 0.026 0.000 1.126 63 S HN 0.940 nan 8.310 nan 0.000 0.464 64 G N 0.088 108.912 108.800 0.040 0.000 2.574 64 G HA2 0.786 4.746 3.960 0.000 0.000 0.299 64 G HA3 0.786 4.746 3.960 0.000 0.000 0.299 64 G C -0.778 174.191 174.900 0.116 0.000 1.298 64 G CA -0.300 44.834 45.100 0.057 0.000 0.952 64 G HN 1.763 nan 8.290 nan 0.000 0.477 65 S N -1.049 114.742 115.700 0.152 0.000 2.625 65 S HA 0.953 5.423 4.470 0.000 0.000 0.271 65 S C -0.101 174.580 174.600 0.135 0.000 1.161 65 S CA 0.258 58.531 58.200 0.122 0.000 0.820 65 S CB 1.659 64.888 63.200 0.049 0.000 1.137 65 S HN 2.732 nan 8.310 nan 0.000 0.470 66 G N 0.043 108.859 108.800 0.027 0.000 2.440 66 G HA2 0.465 4.425 3.960 0.000 0.000 0.684 66 G HA3 0.465 4.425 3.960 0.000 0.000 0.684 66 G C -0.579 174.177 174.900 -0.241 0.000 1.309 66 G CA 0.175 45.164 45.100 -0.184 0.000 0.931 66 G HN 2.523 nan 8.290 nan 0.000 0.612 67 S N -1.018 114.370 115.700 -0.520 0.000 2.586 67 S HA 0.926 5.396 4.470 0.000 0.000 0.277 67 S C 0.889 175.295 174.600 -0.325 0.000 1.131 67 S CA 0.796 58.838 58.200 -0.262 0.000 0.848 67 S CB 1.262 64.439 63.200 -0.039 0.000 1.091 67 S HN 3.221 nan 8.310 nan 0.000 0.453 68 G N 1.848 110.625 108.800 -0.039 0.000 3.675 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.275 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.275 68 G C 0.853 175.810 174.900 0.096 0.000 1.648 68 G CA 1.205 46.310 45.100 0.010 0.000 1.093 68 G HN 2.316 nan 8.290 nan 0.000 0.617 69 T N -2.207 112.317 114.554 -0.050 0.000 2.986 69 T HA 0.464 4.814 4.350 0.000 0.000 0.264 69 T C -0.043 174.669 174.700 0.020 0.000 0.964 69 T CA 1.168 63.333 62.100 0.108 0.000 0.895 69 T CB 0.838 69.747 68.868 0.069 0.000 1.163 69 T HN 0.392 nan 8.240 nan 0.000 0.517 70 D N 1.130 121.323 120.400 -0.345 0.000 2.381 70 D HA 0.621 5.261 4.640 0.000 0.000 0.235 70 D C -1.331 174.628 176.300 -0.570 0.000 1.068 70 D CA -0.254 53.596 54.000 -0.251 0.000 0.832 70 D CB 0.899 41.615 40.800 -0.140 0.000 1.101 70 D HN 0.234 nan 8.370 nan 0.000 0.515 71 F N 0.545 120.580 119.950 0.143 0.000 2.546 71 F HA 0.620 5.147 4.527 0.000 0.000 0.320 71 F C 0.447 176.448 175.800 0.336 0.000 1.076 71 F CA -0.748 57.393 58.000 0.236 0.000 0.928 71 F CB 2.197 41.354 39.000 0.261 0.000 1.189 71 F HN -0.045 nan 8.300 nan 0.000 0.465 72 T N 3.081 117.896 114.554 0.435 0.000 2.886 72 T HA 0.540 4.890 4.350 0.000 0.000 0.292 72 T C -1.646 173.043 174.700 -0.018 0.000 1.012 72 T CA -0.473 61.758 62.100 0.219 0.000 0.982 72 T CB 1.798 70.711 68.868 0.075 0.000 1.018 72 T HN 0.458 nan 8.240 nan 0.000 0.451 73 L N 2.744 123.711 121.223 -0.425 0.000 2.305 73 L HA 0.763 5.103 4.340 0.000 0.000 0.284 73 L C -0.536 176.181 176.870 -0.255 0.000 1.013 73 L CA 0.115 54.516 54.840 -0.733 0.000 0.819 73 L CB 1.345 42.366 42.059 -1.729 0.000 1.227 73 L HN 0.592 nan 8.230 nan 0.000 0.417 74 S N 5.488 121.083 115.700 -0.176 0.000 2.532 74 S HA 0.725 5.195 4.470 0.000 0.000 0.301 74 S C -0.555 173.917 174.600 -0.213 0.000 1.083 74 S CA -0.465 57.637 58.200 -0.164 0.000 1.025 74 S CB 1.396 64.516 63.200 -0.134 0.000 1.056 74 S HN 0.531 nan 8.310 nan 0.000 0.494 75 I N 2.862 123.255 120.570 -0.294 0.000 2.439 75 I HA 0.301 4.471 4.170 0.000 0.000 0.283 75 I C -0.834 175.097 176.117 -0.310 0.000 1.023 75 I CA -0.729 60.299 61.300 -0.453 0.000 1.100 75 I CB 1.648 39.311 38.000 -0.562 0.000 1.238 75 I HN 0.455 nan 8.210 nan 0.000 0.445 76 N N 4.368 122.914 118.700 -0.256 0.000 2.470 76 N HA 0.170 4.910 4.740 0.000 0.000 0.268 76 N C -0.061 175.350 175.510 -0.165 0.000 1.136 76 N CA 0.396 53.343 53.050 -0.171 0.000 0.961 76 N CB 0.673 39.088 38.487 -0.121 0.000 1.067 76 N HN 0.710 nan 8.380 nan 0.000 0.468 77 S N -0.927 114.691 115.700 -0.136 0.000 3.391 77 S HA -0.167 4.303 4.470 0.000 0.000 0.458 77 S C 0.173 174.698 174.600 -0.124 0.000 0.812 77 S CA 0.131 58.264 58.200 -0.111 0.000 1.366 77 S CB -2.474 60.678 63.200 -0.081 0.000 0.943 77 S HN 0.684 nan 8.310 nan 0.000 0.680 78 V N 2.178 122.015 119.914 -0.129 0.000 3.432 78 V HA 0.662 4.782 4.120 0.000 0.000 0.304 78 V C 0.686 176.742 176.094 -0.064 0.000 1.107 78 V CA 0.649 62.882 62.300 -0.112 0.000 1.153 78 V CB 0.333 32.097 31.823 -0.098 0.000 1.072 78 V HN 1.369 nan 8.190 nan 0.000 0.485 79 E N 0.871 121.054 120.200 -0.029 0.000 2.380 79 E HA 0.374 4.724 4.350 0.000 0.000 0.281 79 E C 0.268 176.875 176.600 0.011 0.000 0.999 79 E CA -0.035 56.356 56.400 -0.015 0.000 0.800 79 E CB 0.992 30.684 29.700 -0.013 0.000 1.228 79 E HN 0.471 nan 8.360 nan 0.000 0.436 80 S N 1.114 116.809 115.700 -0.008 0.000 2.434 80 S HA -0.397 4.073 4.470 0.000 0.000 0.250 80 S C 1.548 176.160 174.600 0.020 0.000 1.102 80 S CA 2.479 60.673 58.200 -0.011 0.000 1.104 80 S CB -0.686 62.493 63.200 -0.034 0.000 0.957 80 S HN 0.795 nan 8.310 nan 0.000 0.456 81 E N 1.095 121.318 120.200 0.038 0.000 2.333 81 E HA -0.175 4.175 4.350 0.000 0.000 0.198 81 E C 0.789 177.463 176.600 0.123 0.000 1.007 81 E CA 1.374 57.811 56.400 0.062 0.000 0.845 81 E CB -0.202 29.538 29.700 0.066 0.000 0.766 81 E HN 0.414 nan 8.360 nan 0.000 0.507 82 D N 0.863 121.364 120.400 0.167 0.000 2.347 82 D HA 0.071 4.711 4.640 0.000 0.000 0.213 82 D C 0.537 177.025 176.300 0.312 0.000 0.985 82 D CA 0.203 54.389 54.000 0.309 0.000 0.879 82 D CB 0.050 41.015 40.800 0.275 0.000 0.919 82 D HN 0.306 nan 8.370 nan 0.000 0.526 83 I N 1.528 122.201 120.570 0.173 0.000 2.664 83 I HA 0.129 4.299 4.170 0.000 0.000 0.284 83 I C 0.739 176.928 176.117 0.120 0.000 1.154 83 I CA 0.218 61.607 61.300 0.148 0.000 1.402 83 I CB 0.103 38.131 38.000 0.046 0.000 1.395 83 I HN -0.040 nan 8.210 nan 0.000 0.545 84 A N 6.204 129.122 122.820 0.164 0.000 2.696 84 A HA 0.377 4.697 4.320 0.000 0.000 0.296 84 A C -1.428 176.171 177.584 0.026 0.000 1.043 84 A CA -0.794 51.253 52.037 0.016 0.000 0.574 84 A CB 0.705 19.607 19.000 -0.163 0.000 1.509 84 A HN 0.655 nan 8.150 nan 0.000 0.670 85 N N -0.615 118.008 118.700 -0.129 0.000 2.399 85 N HA 0.631 5.371 4.740 0.000 0.000 0.295 85 N C -2.019 173.288 175.510 -0.339 0.000 1.048 85 N CA -0.082 52.899 53.050 -0.115 0.000 0.886 85 N CB 1.261 39.724 38.487 -0.040 0.000 1.185 85 N HN 0.464 nan 8.380 nan 0.000 0.487 86 Y N 1.772 121.924 120.300 -0.246 0.000 2.331 86 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 86 Y C -0.947 174.872 175.900 -0.135 0.000 0.960 86 Y CA -0.665 57.327 58.100 -0.180 0.000 1.130 86 Y CB 0.780 38.892 38.460 -0.580 0.000 1.164 86 Y HN 0.446 nan 8.280 nan 0.000 0.458 87 Y N 1.867 122.339 120.300 0.286 0.000 2.409 87 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 87 Y C 0.329 176.320 175.900 0.151 0.000 1.033 87 Y CA -1.362 56.870 58.100 0.220 0.000 1.094 87 Y CB 1.300 39.843 38.460 0.138 0.000 1.210 87 Y HN 0.697 nan 8.280 nan 0.000 0.456 88 C N 1.636 120.920 119.300 -0.027 0.000 2.399 88 C HA 0.815 5.275 4.460 0.000 0.000 0.348 88 C C -0.635 174.259 174.990 -0.160 0.000 1.183 88 C CA -0.689 58.006 59.018 -0.539 0.000 2.023 88 C CB 1.410 28.485 27.740 -1.108 0.000 2.361 88 C HN 0.846 nan 8.230 nan 0.000 0.521 89 Q N 1.390 121.010 119.800 -0.299 0.000 2.340 89 Q HA 0.505 4.845 4.340 0.000 0.000 0.276 89 Q C -1.721 173.981 176.000 -0.497 0.000 1.048 89 Q CA -0.011 55.574 55.803 -0.363 0.000 0.832 89 Q CB 2.480 31.061 28.738 -0.263 0.000 1.373 89 Q HN 1.007 nan 8.270 nan 0.000 0.409 90 Q N 0.411 119.902 119.800 -0.515 0.000 2.342 90 Q HA 0.600 4.940 4.340 0.000 0.000 0.267 90 Q C -0.695 174.973 176.000 -0.553 0.000 1.038 90 Q CA -0.493 54.996 55.803 -0.522 0.000 0.832 90 Q CB 1.948 30.450 28.738 -0.393 0.000 1.323 90 Q HN 0.519 nan 8.270 nan 0.000 0.448 91 S N 0.720 116.086 115.700 -0.556 0.000 2.749 91 S HA 0.164 4.634 4.470 0.000 0.000 0.246 91 S C 0.506 175.032 174.600 -0.122 0.000 1.023 91 S CA -0.058 57.766 58.200 -0.627 0.000 1.012 91 S CB -0.202 62.525 63.200 -0.789 0.000 0.942 91 S HN 0.683 nan 8.310 nan 0.000 0.531 92 N N 2.065 120.708 118.700 -0.095 0.000 2.135 92 N HA 0.057 4.798 4.740 0.000 0.000 0.186 92 N C 0.413 175.980 175.510 0.094 0.000 1.027 92 N CA 0.996 54.053 53.050 0.011 0.000 0.849 92 N CB 0.185 38.661 38.487 -0.017 0.000 1.002 92 N HN 0.393 nan 8.380 nan 0.000 0.425 93 R N -1.371 119.188 120.500 0.100 0.000 2.750 93 R HA 0.211 4.551 4.340 0.000 0.000 0.281 93 R C -1.593 174.824 176.300 0.194 0.000 0.972 93 R CA -0.879 55.312 56.100 0.152 0.000 0.912 93 R CB 1.245 31.605 30.300 0.100 0.000 1.187 93 R HN 0.141 nan 8.270 nan 0.000 0.464 94 W N 5.475 126.818 121.300 0.071 0.000 2.238 94 W HA 0.248 4.908 4.660 0.000 0.000 0.321 94 W C -1.709 174.811 176.519 0.002 0.000 1.293 94 W CA -0.806 56.547 57.345 0.014 0.000 1.204 94 W CB 0.674 30.108 29.460 -0.044 0.000 1.167 94 W HN 0.389 nan 8.180 nan 0.000 0.553 95 P HA 0.275 nan 4.420 nan 0.000 0.281 95 P C -0.787 176.207 177.300 -0.510 0.000 1.264 95 P CA -0.402 61.828 63.100 -1.451 0.000 0.824 95 P CB 0.916 31.651 31.700 -1.608 0.000 1.092 96 F N 0.351 119.931 119.950 -0.617 0.000 2.545 96 F HA 0.176 4.703 4.527 0.000 0.000 0.348 96 F C 1.346 176.869 175.800 -0.462 0.000 1.163 96 F CA 0.195 57.927 58.000 -0.447 0.000 1.331 96 F CB 0.795 39.542 39.000 -0.421 0.000 1.138 96 F HN 0.333 nan 8.300 nan 0.000 0.602 97 T N -0.519 113.868 114.554 -0.278 0.000 2.883 97 T HA 0.608 4.958 4.350 0.000 0.000 0.301 97 T C -1.105 173.358 174.700 -0.396 0.000 1.158 97 T CA -0.891 61.050 62.100 -0.266 0.000 1.007 97 T CB 1.904 70.687 68.868 -0.141 0.000 1.186 97 T HN 0.242 nan 8.240 nan 0.000 0.499 98 F N 0.255 120.150 119.950 -0.091 0.000 2.522 98 F HA 0.706 5.233 4.527 0.000 0.000 0.324 98 F C 1.187 176.976 175.800 -0.018 0.000 1.077 98 F CA -0.516 57.440 58.000 -0.073 0.000 0.944 98 F CB 1.820 40.764 39.000 -0.094 0.000 1.175 98 F HN 1.030 nan 8.300 nan 0.000 0.468 99 G N -0.034 108.894 108.800 0.214 0.000 2.651 99 G HA2 0.315 4.275 3.960 0.000 0.000 0.260 99 G HA3 0.315 4.275 3.960 0.000 0.000 0.260 99 G C 0.670 175.713 174.900 0.238 0.000 1.216 99 G CA -0.078 45.107 45.100 0.142 0.000 0.913 99 G HN 0.745 nan 8.290 nan 0.000 0.535 100 S N -1.042 114.748 115.700 0.150 0.000 2.522 100 S HA 0.372 4.842 4.470 0.000 0.000 0.227 100 S C 1.278 175.913 174.600 0.058 0.000 0.986 100 S CA 0.624 58.912 58.200 0.148 0.000 0.929 100 S CB -0.557 62.698 63.200 0.091 0.000 0.769 100 S HN 2.381 nan 8.310 nan 0.000 0.529 101 G N -0.332 108.411 108.800 -0.095 0.000 2.721 101 G HA2 0.035 3.995 3.960 0.000 0.000 0.686 101 G HA3 0.035 3.995 3.960 0.000 0.000 0.686 101 G C -0.662 174.132 174.900 -0.177 0.000 1.236 101 G CA -0.520 44.285 45.100 -0.493 0.000 0.786 101 G HN 0.486 nan 8.290 nan 0.000 0.616 102 T N 1.642 116.143 114.554 -0.088 0.000 2.879 102 T HA 0.793 5.143 4.350 0.000 0.000 0.290 102 T C 0.469 175.287 174.700 0.198 0.000 0.993 102 T CA 0.232 62.410 62.100 0.131 0.000 0.975 102 T CB 1.548 70.625 68.868 0.348 0.000 0.981 102 T HN 1.352 nan 8.240 nan 0.000 0.439 103 K N 2.375 122.883 120.400 0.180 0.000 2.234 103 K HA 0.674 4.994 4.320 0.000 0.000 0.282 103 K C -0.422 176.361 176.600 0.306 0.000 1.039 103 K CA -0.681 55.735 56.287 0.214 0.000 0.928 103 K CB 0.550 33.130 32.500 0.133 0.000 1.039 103 K HN 0.565 nan 8.250 nan 0.000 0.470 104 L N 1.506 122.968 121.223 0.398 0.000 2.312 104 L HA 0.487 4.827 4.340 0.000 0.000 0.281 104 L C 0.089 177.083 176.870 0.207 0.000 1.070 104 L CA -0.140 54.907 54.840 0.346 0.000 0.805 104 L CB 1.460 43.812 42.059 0.489 0.000 1.174 104 L HN 0.868 nan 8.230 nan 0.000 0.434 105 E N 5.414 125.696 120.200 0.137 0.000 2.241 105 E HA 0.400 4.750 4.350 0.000 0.000 0.263 105 E C -1.477 175.177 176.600 0.090 0.000 0.882 105 E CA -0.596 55.880 56.400 0.126 0.000 0.769 105 E CB 1.205 30.995 29.700 0.151 0.000 1.185 105 E HN 0.681 nan 8.360 nan 0.000 0.415 106 I N 3.314 123.924 120.570 0.067 0.000 2.342 106 I HA 0.287 4.457 4.170 0.000 0.000 0.291 106 I C 0.425 176.550 176.117 0.013 0.000 1.010 106 I CA -0.436 60.873 61.300 0.015 0.000 1.308 106 I CB 1.276 39.255 38.000 -0.034 0.000 1.400 106 I HN 0.522 nan 8.210 nan 0.000 0.488 107 K N 7.491 127.900 120.400 0.016 0.000 2.231 107 K HA 0.394 4.714 4.320 0.000 0.000 0.275 107 K C 0.055 176.590 176.600 -0.109 0.000 1.105 107 K CA -0.697 55.619 56.287 0.048 0.000 0.931 107 K CB 0.032 32.599 32.500 0.112 0.000 1.296 107 K HN 0.800 nan 8.250 nan 0.000 0.446 108 R N 0.600 120.854 120.500 -0.411 0.000 2.603 108 R HA 0.813 5.153 4.340 0.000 0.000 0.231 108 R C 0.407 176.570 176.300 -0.228 0.000 1.263 108 R CA -0.204 55.691 56.100 -0.341 0.000 1.102 108 R CB 0.754 30.812 30.300 -0.403 0.000 1.527 108 R HN 0.405 nan 8.270 nan 0.000 0.554 109 A N 0.795 123.554 122.820 -0.102 0.000 2.407 109 A HA 0.163 4.483 4.320 0.000 0.000 0.248 109 A C -0.516 177.162 177.584 0.155 0.000 1.082 109 A CA -0.573 51.488 52.037 0.040 0.000 0.785 109 A CB 0.001 19.020 19.000 0.031 0.000 1.020 109 A HN 0.735 nan 8.150 nan 0.000 0.489 110 D N 0.303 120.858 120.400 0.258 0.000 2.400 110 D HA 0.442 5.082 4.640 0.000 0.000 0.238 110 D C 0.087 176.545 176.300 0.262 0.000 1.157 110 D CA 1.261 55.476 54.000 0.357 0.000 0.889 110 D CB 1.123 42.083 40.800 0.266 0.000 1.199 110 D HN 0.744 nan 8.370 nan 0.000 0.436 111 A N 0.474 123.478 122.820 0.307 0.000 2.547 111 A HA 0.629 4.949 4.320 0.000 0.000 0.297 111 A C -0.767 176.902 177.584 0.142 0.000 1.056 111 A CA -0.690 51.465 52.037 0.196 0.000 0.688 111 A CB 1.597 20.697 19.000 0.167 0.000 1.282 111 A HN 0.548 nan 8.150 nan 0.000 0.400 112 A N 3.298 126.157 122.820 0.065 0.000 2.340 112 A HA 0.774 5.094 4.320 0.000 0.000 0.268 112 A C -2.095 175.470 177.584 -0.033 0.000 1.100 112 A CA -1.412 50.594 52.037 -0.052 0.000 0.803 112 A CB -0.269 18.738 19.000 0.011 0.000 1.043 112 A HN 0.631 nan 8.150 nan 0.000 0.488 113 P HA 0.160 nan 4.420 nan 0.000 0.271 113 P C -0.452 176.890 177.300 0.070 0.000 1.244 113 P CA 0.114 63.260 63.100 0.076 0.000 0.793 113 P CB 0.471 32.155 31.700 -0.027 0.000 0.984 114 T N 0.818 115.445 114.554 0.121 0.000 2.963 114 T HA 0.306 4.656 4.350 0.000 0.000 0.343 114 T C 0.114 174.889 174.700 0.125 0.000 1.146 114 T CA -0.403 61.756 62.100 0.098 0.000 1.016 114 T CB 0.027 68.954 68.868 0.100 0.000 1.046 114 T HN 0.069 nan 8.240 nan 0.000 0.496 115 V N 2.614 122.578 119.914 0.083 0.000 2.834 115 V HA 0.626 4.746 4.120 0.000 0.000 0.301 115 V C 0.461 176.605 176.094 0.084 0.000 1.066 115 V CA -0.447 61.903 62.300 0.084 0.000 1.052 115 V CB 1.511 33.339 31.823 0.008 0.000 1.021 115 V HN 0.848 nan 8.190 nan 0.000 0.480 116 S N 3.028 118.794 115.700 0.110 0.000 2.626 116 S HA 0.498 4.968 4.470 0.000 0.000 0.275 116 S C -0.789 173.780 174.600 -0.051 0.000 1.175 116 S CA -0.374 57.839 58.200 0.022 0.000 0.982 116 S CB 1.447 64.795 63.200 0.246 0.000 1.093 116 S HN 0.697 nan 8.310 nan 0.000 0.472 117 I N 3.191 123.598 120.570 -0.271 0.000 2.498 117 I HA 0.710 4.880 4.170 0.000 0.000 0.301 117 I C -1.755 174.046 176.117 -0.528 0.000 0.984 117 I CA -0.873 60.322 61.300 -0.176 0.000 1.204 117 I CB 0.748 38.724 38.000 -0.040 0.000 1.362 117 I HN 0.531 nan 8.210 nan 0.000 0.471 118 F N 7.215 127.042 119.950 -0.205 0.000 2.539 118 F HA 0.525 5.052 4.527 0.000 0.000 0.318 118 F C -2.242 173.288 175.800 -0.449 0.000 1.135 118 F CA -2.234 55.578 58.000 -0.314 0.000 0.915 118 F CB 1.568 40.390 39.000 -0.297 0.000 1.176 118 F HN 0.265 nan 8.300 nan 0.000 0.440 119 P HA 0.258 nan 4.420 nan 0.000 0.277 119 P C -2.682 174.398 177.300 -0.365 0.000 1.240 119 P CA -1.456 61.154 63.100 -0.815 0.000 0.798 119 P CB 0.602 31.689 31.700 -1.023 0.000 0.979 120 P HA 0.021 nan 4.420 nan 0.000 0.270 120 P C 0.046 177.241 177.300 -0.175 0.000 1.221 120 P CA 0.495 63.407 63.100 -0.313 0.000 0.788 120 P CB 0.127 31.517 31.700 -0.518 0.000 0.904 121 S N 0.412 116.034 115.700 -0.129 0.000 2.565 121 S HA 0.328 4.798 4.470 0.000 0.000 0.274 121 S C 1.796 176.370 174.600 -0.043 0.000 1.309 121 S CA 0.261 58.418 58.200 -0.073 0.000 1.043 121 S CB 0.685 63.847 63.200 -0.063 0.000 0.939 121 S HN 0.604 nan 8.310 nan 0.000 0.504 122 S N 2.627 118.317 115.700 -0.017 0.000 2.359 122 S HA -0.178 4.292 4.470 0.000 0.000 0.224 122 S C 1.740 176.340 174.600 0.000 0.000 1.035 122 S CA 1.603 59.807 58.200 0.006 0.000 1.018 122 S CB -0.488 62.719 63.200 0.011 0.000 0.876 122 S HN 0.846 nan 8.310 nan 0.000 0.448 123 E N 0.681 120.875 120.200 -0.009 0.000 2.418 123 E HA -0.170 4.180 4.350 0.000 0.000 0.197 123 E C 1.753 178.342 176.600 -0.018 0.000 1.026 123 E CA 0.842 57.236 56.400 -0.010 0.000 0.862 123 E CB -0.313 29.380 29.700 -0.012 0.000 0.799 123 E HN 0.845 nan 8.360 nan 0.000 0.518 124 Q N 0.834 120.616 119.800 -0.030 0.000 2.036 124 Q HA -0.043 4.298 4.340 0.000 0.000 0.195 124 Q C 2.777 178.759 176.000 -0.031 0.000 0.971 124 Q CA 1.388 57.165 55.803 -0.043 0.000 0.826 124 Q CB -0.244 28.448 28.738 -0.075 0.000 0.896 124 Q HN 0.355 nan 8.270 nan 0.000 0.449 125 L N 0.326 121.536 121.223 -0.022 0.000 2.064 125 L HA -0.260 4.080 4.340 0.000 0.000 0.216 125 L C 2.514 179.395 176.870 0.017 0.000 1.077 125 L CA 2.923 57.770 54.840 0.012 0.000 0.766 125 L CB -2.317 39.777 42.059 0.057 0.000 0.890 125 L HN 0.393 nan 8.230 nan 0.000 0.435 126 T N 0.181 114.743 114.554 0.012 0.000 2.685 126 T HA -0.242 4.108 4.350 0.000 0.000 0.268 126 T C 2.095 176.799 174.700 0.006 0.000 1.034 126 T CA 2.272 64.379 62.100 0.011 0.000 1.149 126 T CB -0.682 68.189 68.868 0.006 0.000 0.860 126 T HN 1.037 nan 8.240 nan 0.000 0.449 127 S N 0.538 116.237 115.700 -0.002 0.000 2.547 127 S HA 0.238 4.708 4.470 0.000 0.000 0.235 127 S C 1.697 176.297 174.600 -0.001 0.000 0.980 127 S CA 0.717 58.915 58.200 -0.004 0.000 0.941 127 S CB -0.435 62.757 63.200 -0.013 0.000 0.763 127 S HN 0.911 nan 8.310 nan 0.000 0.532 128 G N -0.572 108.231 108.800 0.005 0.000 2.141 128 G HA2 0.177 4.137 3.960 0.000 0.000 0.195 128 G HA3 0.177 4.137 3.960 0.000 0.000 0.195 128 G C 0.153 175.057 174.900 0.008 0.000 1.012 128 G CA -0.327 44.780 45.100 0.012 0.000 0.696 128 G HN 1.264 nan 8.290 nan 0.000 0.508 129 G N -1.424 107.373 108.800 -0.005 0.000 2.690 129 G HA2 1.008 4.969 3.960 0.000 0.000 0.291 129 G HA3 1.008 4.969 3.960 0.000 0.000 0.291 129 G C -0.762 174.099 174.900 -0.066 0.000 1.403 129 G CA 0.211 45.296 45.100 -0.025 0.000 0.864 129 G HN 1.749 nan 8.290 nan 0.000 0.480 130 A N -0.024 122.726 122.820 -0.117 0.000 2.427 130 A HA 0.832 5.152 4.320 0.000 0.000 0.298 130 A C -0.551 176.864 177.584 -0.281 0.000 1.036 130 A CA -0.553 51.319 52.037 -0.275 0.000 0.701 130 A CB 1.766 20.492 19.000 -0.456 0.000 1.250 130 A HN 1.090 nan 8.150 nan 0.000 0.412 131 S N 1.008 116.526 115.700 -0.304 0.000 2.707 131 S HA 0.500 4.970 4.470 0.000 0.000 0.303 131 S C -0.635 173.810 174.600 -0.259 0.000 1.132 131 S CA -0.469 57.581 58.200 -0.249 0.000 1.046 131 S CB 1.414 64.509 63.200 -0.176 0.000 1.004 131 S HN 0.701 nan 8.310 nan 0.000 0.483 132 V N 3.962 123.729 119.914 -0.246 0.000 2.364 132 V HA 0.434 4.554 4.120 0.000 0.000 0.272 132 V C -0.021 176.094 176.094 0.035 0.000 1.036 132 V CA -0.591 61.655 62.300 -0.091 0.000 0.880 132 V CB 1.084 32.935 31.823 0.046 0.000 0.991 132 V HN 0.652 nan 8.190 nan 0.000 0.460 133 V N 4.096 124.049 119.914 0.065 0.000 2.547 133 V HA 0.496 4.616 4.120 0.000 0.000 0.299 133 V C -0.099 176.056 176.094 0.102 0.000 1.040 133 V CA -0.466 61.842 62.300 0.015 0.000 0.913 133 V CB 1.828 33.471 31.823 -0.301 0.000 0.992 133 V HN 0.998 nan 8.190 nan 0.000 0.449 134 C N 5.801 125.160 119.300 0.098 0.000 2.482 134 C HA 0.758 5.218 4.460 0.000 0.000 0.317 134 C C -1.116 173.923 174.990 0.081 0.000 1.197 134 C CA -0.600 58.453 59.018 0.057 0.000 1.432 134 C CB 0.395 28.136 27.740 0.001 0.000 2.062 134 C HN 0.667 nan 8.230 nan 0.000 0.471 135 F N 6.280 126.344 119.950 0.190 0.000 2.436 135 F HA 0.598 5.125 4.527 0.000 0.000 0.340 135 F C 0.003 175.876 175.800 0.122 0.000 1.113 135 F CA -1.328 56.754 58.000 0.136 0.000 1.022 135 F CB 1.467 40.556 39.000 0.147 0.000 1.128 135 F HN 0.226 nan 8.300 nan 0.000 0.466 136 L N 4.383 125.815 121.223 0.349 0.000 2.335 136 L HA 0.345 4.685 4.340 0.000 0.000 0.268 136 L C -0.376 176.744 176.870 0.416 0.000 1.037 136 L CA -0.172 54.854 54.840 0.309 0.000 0.895 136 L CB 0.130 42.330 42.059 0.235 0.000 1.266 136 L HN 0.609 nan 8.230 nan 0.000 0.439 137 N N 3.592 122.464 118.700 0.287 0.000 2.443 137 N HA 0.290 5.030 4.740 0.000 0.000 0.295 137 N C -0.003 175.590 175.510 0.140 0.000 1.076 137 N CA -0.680 52.467 53.050 0.162 0.000 0.919 137 N CB 0.969 39.500 38.487 0.073 0.000 1.176 137 N HN 0.386 nan 8.380 nan 0.000 0.487 138 N N 1.101 119.801 118.700 0.000 0.000 2.725 138 N HA -0.185 4.555 4.740 0.000 0.000 0.251 138 N C -0.936 174.612 175.510 0.063 0.000 1.031 138 N CA 0.837 53.874 53.050 -0.021 0.000 0.720 138 N CB -1.269 37.224 38.487 0.011 0.000 0.930 138 N HN 0.408 nan 8.380 nan 0.000 0.543 139 F N -0.814 119.203 119.950 0.111 0.000 2.461 139 F HA 0.813 5.340 4.527 0.000 0.000 0.337 139 F C -0.085 175.902 175.800 0.313 0.000 1.079 139 F CA -1.259 56.777 58.000 0.060 0.000 1.032 139 F CB 0.798 39.685 39.000 -0.188 0.000 1.327 139 F HN 0.041 nan 8.300 nan 0.000 0.491 140 Y N -0.068 120.537 120.300 0.510 0.000 2.380 140 Y HA 0.352 4.902 4.550 0.000 0.000 0.320 140 Y C -3.100 173.072 175.900 0.453 0.000 1.272 140 Y CA -2.063 56.301 58.100 0.439 0.000 1.165 140 Y CB 1.370 39.995 38.460 0.274 0.000 1.319 140 Y HN 0.431 nan 8.280 nan 0.000 0.443 141 P HA 0.133 nan 4.420 nan 0.000 0.271 141 P C 0.199 177.390 177.300 -0.180 0.000 1.233 141 P CA 1.221 63.881 63.100 -0.733 0.000 0.795 141 P CB 0.648 32.049 31.700 -0.498 0.000 0.936 142 K N 0.303 120.397 120.400 -0.511 0.000 2.365 142 K HA -0.065 4.255 4.320 0.000 0.000 0.199 142 K C 0.545 177.203 176.600 0.096 0.000 1.045 142 K CA 1.302 57.391 56.287 -0.331 0.000 0.962 142 K CB -1.008 30.873 32.500 -1.031 0.000 0.759 142 K HN 0.504 nan 8.250 nan 0.000 0.469 143 D N 0.145 120.501 120.400 -0.072 0.000 2.371 143 D HA 0.397 5.037 4.640 0.000 0.000 0.256 143 D C -0.432 175.830 176.300 -0.064 0.000 1.193 143 D CA 0.375 54.327 54.000 -0.079 0.000 0.881 143 D CB 0.799 41.506 40.800 -0.155 0.000 1.143 143 D HN 0.454 nan 8.370 nan 0.000 0.473 144 I N 0.366 120.924 120.570 -0.020 0.000 2.842 144 I HA 0.300 4.470 4.170 0.000 0.000 0.296 144 I C -1.460 174.676 176.117 0.032 0.000 1.538 144 I CA -0.340 60.919 61.300 -0.068 0.000 0.994 144 I CB 1.727 39.517 38.000 -0.350 0.000 1.372 144 I HN 0.378 nan 8.210 nan 0.000 0.478 145 N N 4.193 122.896 118.700 0.005 0.000 2.272 145 N HA 0.797 5.537 4.740 0.000 0.000 0.305 145 N C -1.886 173.637 175.510 0.021 0.000 1.103 145 N CA -0.363 52.719 53.050 0.054 0.000 0.791 145 N CB 2.698 41.205 38.487 0.034 0.000 1.356 145 N HN 0.469 nan 8.380 nan 0.000 0.486 146 V N -0.109 119.837 119.914 0.053 0.000 2.588 146 V HA 0.913 5.033 4.120 0.000 0.000 0.304 146 V C -0.144 175.953 176.094 0.005 0.000 1.042 146 V CA -0.429 61.864 62.300 -0.012 0.000 0.877 146 V CB 0.990 32.818 31.823 0.009 0.000 0.996 146 V HN 1.261 nan 8.190 nan 0.000 0.425 147 K N 5.162 125.507 120.400 -0.091 0.000 2.345 147 K HA 0.676 4.997 4.320 0.000 0.000 0.255 147 K C -1.381 175.139 176.600 -0.132 0.000 0.934 147 K CA -0.483 55.788 56.287 -0.027 0.000 0.801 147 K CB 1.443 33.935 32.500 -0.013 0.000 1.137 147 K HN 0.786 nan 8.250 nan 0.000 0.424 148 W N 1.090 122.403 121.300 0.022 0.000 2.433 148 W HA 0.590 5.250 4.660 0.000 0.000 0.315 148 W C 0.546 177.061 176.519 -0.007 0.000 1.087 148 W CA -0.109 57.250 57.345 0.024 0.000 1.205 148 W CB 1.903 31.387 29.460 0.040 0.000 1.288 148 W HN 0.801 nan 8.180 nan 0.000 0.504 149 K N 1.975 122.487 120.400 0.187 0.000 2.507 149 K HA 0.817 5.137 4.320 0.000 0.000 0.252 149 K C -1.027 175.564 176.600 -0.014 0.000 0.943 149 K CA -0.418 55.902 56.287 0.055 0.000 0.808 149 K CB 0.583 33.081 32.500 -0.004 0.000 1.142 149 K HN 0.823 nan 8.250 nan 0.000 0.426 150 I N 0.912 121.400 120.570 -0.137 0.000 2.312 150 I HA 0.569 4.739 4.170 0.000 0.000 0.290 150 I C 0.288 176.193 176.117 -0.355 0.000 1.008 150 I CA -0.331 60.724 61.300 -0.407 0.000 1.226 150 I CB 0.289 37.926 38.000 -0.605 0.000 1.371 150 I HN 0.897 nan 8.210 nan 0.000 0.468 151 D N 4.824 125.028 120.400 -0.326 0.000 2.697 151 D HA -0.137 4.503 4.640 0.000 0.000 0.238 151 D C 1.369 177.602 176.300 -0.111 0.000 1.152 151 D CA 2.184 56.076 54.000 -0.180 0.000 0.666 151 D CB -1.087 39.651 40.800 -0.103 0.000 1.037 151 D HN 2.166 nan 8.370 nan 0.000 0.423 152 G N -1.332 107.408 108.800 -0.100 0.000 2.304 152 G HA2 -0.336 3.624 3.960 0.000 0.000 0.252 152 G HA3 -0.336 3.624 3.960 0.000 0.000 0.252 152 G C 0.479 175.348 174.900 -0.052 0.000 1.014 152 G CA 0.598 45.660 45.100 -0.063 0.000 0.619 152 G HN 0.616 nan 8.290 nan 0.000 0.525 153 S N 1.668 117.328 115.700 -0.067 0.000 2.480 153 S HA 0.630 5.100 4.470 0.000 0.000 0.286 153 S C 0.332 174.910 174.600 -0.036 0.000 1.180 153 S CA 0.427 58.599 58.200 -0.047 0.000 1.075 153 S CB 1.495 64.667 63.200 -0.048 0.000 0.996 153 S HN 1.252 nan 8.310 nan 0.000 0.487 154 E N 2.170 122.366 120.200 -0.007 0.000 2.415 154 E HA 0.225 4.575 4.350 0.000 0.000 0.260 154 E C -0.015 176.606 176.600 0.035 0.000 1.016 154 E CA -0.148 56.267 56.400 0.025 0.000 0.924 154 E CB 0.121 29.839 29.700 0.029 0.000 0.961 154 E HN 0.480 nan 8.360 nan 0.000 0.459 155 R N 1.344 121.890 120.500 0.077 0.000 2.598 155 R HA 0.645 4.985 4.340 0.000 0.000 0.279 155 R C 0.754 177.113 176.300 0.098 0.000 0.984 155 R CA 0.768 56.907 56.100 0.065 0.000 0.999 155 R CB 1.526 31.861 30.300 0.057 0.000 1.114 155 R HN 0.630 nan 8.270 nan 0.000 0.493 156 Q N 0.602 120.432 119.800 0.049 0.000 2.181 156 Q HA 0.193 4.533 4.340 0.000 0.000 0.244 156 Q C 0.363 176.369 176.000 0.010 0.000 0.745 156 Q CA 0.539 56.373 55.803 0.052 0.000 0.934 156 Q CB -1.028 27.743 28.738 0.056 0.000 1.220 156 Q HN 0.892 nan 8.270 nan 0.000 0.478 157 N N 0.362 119.060 118.700 -0.004 0.000 2.520 157 N HA 0.492 5.232 4.740 0.000 0.000 0.273 157 N C 1.262 176.740 175.510 -0.054 0.000 1.155 157 N CA 0.379 53.419 53.050 -0.016 0.000 0.967 157 N CB 0.405 38.890 38.487 -0.004 0.000 1.092 157 N HN 1.868 nan 8.380 nan 0.000 0.457 158 G N -1.969 106.796 108.800 -0.057 0.000 2.160 158 G HA2 0.218 4.178 3.960 0.000 0.000 0.244 158 G HA3 0.218 4.178 3.960 0.000 0.000 0.244 158 G C 0.184 174.985 174.900 -0.165 0.000 1.022 158 G CA 0.669 45.714 45.100 -0.092 0.000 0.741 158 G HN 2.107 nan 8.290 nan 0.000 0.508 159 V N 0.431 120.259 119.914 -0.144 0.000 2.326 159 V HA 0.814 4.934 4.120 0.000 0.000 0.281 159 V C 0.244 176.297 176.094 -0.067 0.000 1.015 159 V CA -0.992 61.192 62.300 -0.193 0.000 0.823 159 V CB 1.301 32.997 31.823 -0.212 0.000 1.009 159 V HN 0.358 nan 8.190 nan 0.000 0.436 160 L N 5.293 126.473 121.223 -0.072 0.000 2.309 160 L HA 0.628 4.968 4.340 0.000 0.000 0.282 160 L C -0.239 176.601 176.870 -0.049 0.000 1.036 160 L CA -0.718 54.105 54.840 -0.028 0.000 0.806 160 L CB 1.665 43.707 42.059 -0.029 0.000 1.220 160 L HN 0.742 nan 8.230 nan 0.000 0.429 161 N N 0.976 119.621 118.700 -0.091 0.000 2.471 161 N HA 0.572 5.312 4.740 0.000 0.000 0.288 161 N C -1.074 174.150 175.510 -0.477 0.000 1.220 161 N CA -0.500 52.335 53.050 -0.358 0.000 0.893 161 N CB 2.146 40.270 38.487 -0.606 0.000 1.256 161 N HN 0.457 nan 8.380 nan 0.000 0.534 162 S N -0.259 114.990 115.700 -0.752 0.000 2.543 162 S HA 0.533 5.004 4.470 0.000 0.000 0.273 162 S C -2.072 172.276 174.600 -0.420 0.000 1.152 162 S CA -0.743 57.240 58.200 -0.361 0.000 0.910 162 S CB 0.586 63.730 63.200 -0.093 0.000 1.105 162 S HN 0.422 nan 8.310 nan 0.000 0.465 163 W N 3.436 124.813 121.300 0.127 0.000 2.702 163 W HA 0.367 5.027 4.660 0.000 0.000 0.331 163 W C 0.482 177.070 176.519 0.114 0.000 1.049 163 W CA -0.810 56.626 57.345 0.152 0.000 1.230 163 W CB 1.728 31.294 29.460 0.177 0.000 1.408 163 W HN 0.792 nan 8.180 nan 0.000 0.492 164 T N -1.063 113.658 114.554 0.278 0.000 2.849 164 T HA 0.237 4.587 4.350 0.000 0.000 0.284 164 T C -0.158 174.651 174.700 0.182 0.000 1.004 164 T CA -0.289 61.901 62.100 0.150 0.000 1.021 164 T CB 1.635 70.523 68.868 0.034 0.000 1.013 164 T HN 0.208 nan 8.240 nan 0.000 0.527 165 D N 0.067 120.517 120.400 0.082 0.000 2.411 165 D HA 0.201 4.841 4.640 0.000 0.000 0.251 165 D C 0.215 176.404 176.300 -0.185 0.000 1.201 165 D CA -0.319 53.711 54.000 0.050 0.000 0.996 165 D CB 0.462 41.280 40.800 0.030 0.000 1.101 165 D HN 0.675 nan 8.370 nan 0.000 0.504 166 Q N 0.940 120.500 119.800 -0.399 0.000 2.263 166 Q HA -0.039 4.301 4.340 0.000 0.000 0.289 166 Q C -0.862 174.907 176.000 -0.385 0.000 1.061 166 Q CA -0.043 55.262 55.803 -0.829 0.000 0.927 166 Q CB 0.495 28.847 28.738 -0.643 0.000 1.154 166 Q HN 0.349 nan 8.270 nan 0.000 0.378 167 D N 1.292 121.473 120.400 -0.365 0.000 2.455 167 D HA -0.047 4.593 4.640 0.000 0.000 0.241 167 D C 0.508 176.724 176.300 -0.141 0.000 1.138 167 D CA 0.359 54.240 54.000 -0.199 0.000 0.877 167 D CB 0.820 41.516 40.800 -0.173 0.000 1.187 167 D HN 0.534 nan 8.370 nan 0.000 0.451 168 S N 1.507 117.153 115.700 -0.089 0.000 2.671 168 S HA 0.096 4.566 4.470 0.000 0.000 0.220 168 S C 1.401 175.976 174.600 -0.042 0.000 0.951 168 S CA 0.386 58.556 58.200 -0.050 0.000 0.932 168 S CB 0.087 63.272 63.200 -0.026 0.000 0.777 168 S HN 0.492 nan 8.310 nan 0.000 0.508 169 K N 1.669 122.034 120.400 -0.058 0.000 2.306 169 K HA 0.219 4.539 4.320 0.000 0.000 0.200 169 K C 1.089 177.659 176.600 -0.050 0.000 1.083 169 K CA 0.891 57.151 56.287 -0.046 0.000 0.959 169 K CB -0.529 31.944 32.500 -0.046 0.000 0.994 169 K HN 0.684 nan 8.250 nan 0.000 0.492 170 D N -2.459 117.899 120.400 -0.070 0.000 2.556 170 D HA 0.179 4.819 4.640 0.000 0.000 0.237 170 D C -0.045 176.192 176.300 -0.105 0.000 1.296 170 D CA 0.566 54.522 54.000 -0.072 0.000 0.807 170 D CB 0.296 41.062 40.800 -0.058 0.000 1.084 170 D HN 0.042 nan 8.370 nan 0.000 0.510 171 S N -0.755 114.869 115.700 -0.128 0.000 3.561 171 S HA -0.191 4.279 4.470 0.000 0.000 0.318 171 S C 0.651 175.136 174.600 -0.191 0.000 1.181 171 S CA 1.204 59.301 58.200 -0.172 0.000 0.916 171 S CB -2.503 60.592 63.200 -0.175 0.000 0.966 171 S HN 0.869 nan 8.310 nan 0.000 0.550 172 T N -1.844 112.615 114.554 -0.158 0.000 2.876 172 T HA 0.814 5.164 4.350 0.000 0.000 0.277 172 T C -0.351 174.227 174.700 -0.205 0.000 0.997 172 T CA -0.648 61.441 62.100 -0.018 0.000 0.966 172 T CB 1.059 69.919 68.868 -0.013 0.000 1.312 172 T HN 0.135 nan 8.240 nan 0.000 0.598 173 Y N -1.143 118.988 120.300 -0.281 0.000 2.633 173 Y HA 0.746 5.296 4.550 0.000 0.000 0.339 173 Y C 0.175 175.627 175.900 -0.747 0.000 1.045 173 Y CA -1.056 56.789 58.100 -0.425 0.000 1.098 173 Y CB 2.454 40.687 38.460 -0.378 0.000 1.296 173 Y HN 0.842 nan 8.280 nan 0.000 0.494 174 S N 1.749 117.302 115.700 -0.245 0.000 2.550 174 S HA 0.669 5.139 4.470 0.000 0.000 0.270 174 S C -1.523 173.190 174.600 0.187 0.000 1.145 174 S CA -0.859 57.289 58.200 -0.085 0.000 0.852 174 S CB 2.095 65.249 63.200 -0.076 0.000 1.119 174 S HN 0.606 nan 8.310 nan 0.000 0.465 175 M N 2.521 122.310 119.600 0.314 0.000 2.550 175 M HA 0.604 5.084 4.480 0.000 0.000 0.292 175 M C -1.641 174.707 176.300 0.080 0.000 1.221 175 M CA -0.497 54.866 55.300 0.104 0.000 0.873 175 M CB 2.168 34.827 32.600 0.097 0.000 1.727 175 M HN 0.757 nan 8.290 nan 0.000 0.459 176 S N 1.923 117.595 115.700 -0.048 0.000 2.774 176 S HA 0.462 4.932 4.470 0.000 0.000 0.297 176 S C -0.909 173.707 174.600 0.027 0.000 1.143 176 S CA -0.597 57.687 58.200 0.140 0.000 1.090 176 S CB 1.435 64.781 63.200 0.243 0.000 1.019 176 S HN 0.653 nan 8.310 nan 0.000 0.482 177 S N 2.718 118.498 115.700 0.134 0.000 2.475 177 S HA 0.635 5.105 4.470 0.000 0.000 0.281 177 S C -0.500 174.276 174.600 0.294 0.000 1.198 177 S CA -0.230 58.109 58.200 0.232 0.000 1.063 177 S CB 0.493 63.971 63.200 0.464 0.000 0.972 177 S HN 0.783 nan 8.310 nan 0.000 0.486 178 T N 5.931 120.532 114.554 0.078 0.000 2.864 178 T HA 0.321 4.671 4.350 0.000 0.000 0.299 178 T C -0.931 173.571 174.700 -0.330 0.000 1.011 178 T CA -0.447 61.606 62.100 -0.078 0.000 0.975 178 T CB 0.835 69.661 68.868 -0.070 0.000 0.962 178 T HN 0.531 nan 8.240 nan 0.000 0.448 179 L N 4.372 125.181 121.223 -0.691 0.000 2.260 179 L HA 0.597 4.937 4.340 0.000 0.000 0.289 179 L C -0.318 176.302 176.870 -0.417 0.000 1.057 179 L CA 0.414 54.778 54.840 -0.795 0.000 0.811 179 L CB 0.433 41.628 42.059 -1.439 0.000 1.184 179 L HN 0.506 nan 8.230 nan 0.000 0.429 180 T N 6.965 121.357 114.554 -0.270 0.000 2.812 180 T HA 0.773 5.123 4.350 0.000 0.000 0.282 180 T C -1.028 173.607 174.700 -0.109 0.000 0.990 180 T CA -0.319 61.676 62.100 -0.176 0.000 0.960 180 T CB 1.042 69.829 68.868 -0.134 0.000 0.948 180 T HN 0.523 nan 8.240 nan 0.000 0.438 181 L N 0.360 121.539 121.223 -0.073 0.000 2.506 181 L HA 0.723 5.063 4.340 0.000 0.000 0.257 181 L C 0.436 177.320 176.870 0.022 0.000 0.964 181 L CA -1.257 53.583 54.840 0.000 0.000 0.836 181 L CB 0.184 42.283 42.059 0.067 0.000 1.384 181 L HN 0.617 nan 8.230 nan 0.000 0.410 182 T N -2.443 112.137 114.554 0.043 0.000 2.785 182 T HA 0.050 4.400 4.350 0.000 0.000 0.341 182 T C 0.982 175.746 174.700 0.107 0.000 1.093 182 T CA 0.528 62.660 62.100 0.052 0.000 1.103 182 T CB 0.502 69.400 68.868 0.050 0.000 1.011 182 T HN 0.961 nan 8.240 nan 0.000 0.549 183 K N 0.723 121.184 120.400 0.102 0.000 2.103 183 K HA -0.190 4.130 4.320 0.000 0.000 0.207 183 K C 1.611 178.318 176.600 0.179 0.000 1.048 183 K CA 1.900 58.291 56.287 0.173 0.000 0.930 183 K CB -0.242 32.330 32.500 0.121 0.000 0.716 183 K HN 0.666 nan 8.250 nan 0.000 0.444 184 D N 0.650 121.116 120.400 0.110 0.000 2.088 184 D HA -0.213 4.427 4.640 0.000 0.000 0.191 184 D C 1.842 178.200 176.300 0.097 0.000 0.992 184 D CA 1.412 55.458 54.000 0.077 0.000 0.831 184 D CB -0.373 40.456 40.800 0.048 0.000 0.973 184 D HN 0.305 nan 8.370 nan 0.000 0.447 185 E N -0.002 120.275 120.200 0.129 0.000 2.086 185 E HA -0.255 4.095 4.350 0.000 0.000 0.200 185 E C 2.140 178.927 176.600 0.311 0.000 1.012 185 E CA 1.113 57.623 56.400 0.183 0.000 0.812 185 E CB -0.479 29.334 29.700 0.187 0.000 0.743 185 E HN 0.355 nan 8.360 nan 0.000 0.453 186 Y N 1.254 121.668 120.300 0.189 0.000 2.145 186 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 186 Y C 1.823 177.867 175.900 0.240 0.000 1.145 186 Y CA 1.914 60.169 58.100 0.259 0.000 1.148 186 Y CB -0.175 38.348 38.460 0.105 0.000 0.981 186 Y HN 0.046 nan 8.280 nan 0.000 0.507 187 E N 0.314 120.507 120.200 -0.012 0.000 2.409 187 E HA -0.112 4.238 4.350 0.000 0.000 0.198 187 E C 1.907 178.440 176.600 -0.113 0.000 1.024 187 E CA 1.160 57.477 56.400 -0.138 0.000 0.861 187 E CB -0.300 29.379 29.700 -0.034 0.000 0.788 187 E HN 0.569 nan 8.360 nan 0.000 0.521 188 R N 1.133 121.575 120.500 -0.096 0.000 2.480 188 R HA 0.080 4.420 4.340 0.000 0.000 0.277 188 R C 0.192 176.215 176.300 -0.462 0.000 1.008 188 R CA 0.175 56.134 56.100 -0.234 0.000 1.090 188 R CB -0.634 29.515 30.300 -0.250 0.000 1.234 188 R HN 0.099 nan 8.270 nan 0.000 0.549 189 H N -3.591 115.442 119.070 -0.060 0.000 2.980 189 H HA 0.439 4.995 4.556 0.000 0.000 0.367 189 H C 0.732 175.981 175.328 -0.132 0.000 1.206 189 H CA -0.124 55.851 56.048 -0.121 0.000 1.126 189 H CB 1.859 31.497 29.762 -0.207 0.000 1.838 189 H HN 0.282 nan 8.280 nan 0.000 0.552 190 N N 0.843 119.524 118.700 -0.032 0.000 2.349 190 N HA -0.007 4.733 4.740 0.000 0.000 0.202 190 N C 0.709 176.137 175.510 -0.137 0.000 1.041 190 N CA 0.895 53.902 53.050 -0.072 0.000 0.970 190 N CB -0.101 38.346 38.487 -0.066 0.000 1.173 190 N HN 0.498 nan 8.380 nan 0.000 0.493 191 S N -0.458 115.108 115.700 -0.223 0.000 2.462 191 S HA 0.668 5.138 4.470 0.000 0.000 0.294 191 S C -1.411 172.964 174.600 -0.375 0.000 1.144 191 S CA -0.607 57.440 58.200 -0.254 0.000 1.088 191 S CB 0.476 63.584 63.200 -0.154 0.000 1.009 191 S HN 0.426 nan 8.310 nan 0.000 0.484 192 Y N 0.988 121.086 120.300 -0.337 0.000 2.409 192 Y HA 0.746 5.296 4.550 0.000 0.000 0.339 192 Y C 0.786 176.693 175.900 0.012 0.000 1.033 192 Y CA -0.566 57.492 58.100 -0.071 0.000 1.094 192 Y CB 2.312 40.813 38.460 0.068 0.000 1.210 192 Y HN 0.875 nan 8.280 nan 0.000 0.456 193 T N 1.632 116.293 114.554 0.178 0.000 2.894 193 T HA 0.665 5.015 4.350 0.000 0.000 0.309 193 T C -1.757 172.790 174.700 -0.256 0.000 1.208 193 T CA -0.445 61.652 62.100 -0.005 0.000 1.016 193 T CB 0.581 69.427 68.868 -0.038 0.000 1.192 193 T HN 0.714 nan 8.240 nan 0.000 0.491 194 C N 3.336 122.405 119.300 -0.385 0.000 2.396 194 C HA 0.672 5.132 4.460 0.000 0.000 0.321 194 C C -0.523 174.274 174.990 -0.322 0.000 1.233 194 C CA -0.781 57.867 59.018 -0.617 0.000 1.440 194 C CB 0.797 28.090 27.740 -0.746 0.000 2.110 194 C HN 0.897 nan 8.230 nan 0.000 0.473 195 E N 1.744 121.780 120.200 -0.273 0.000 2.185 195 E HA 0.550 4.900 4.350 0.000 0.000 0.261 195 E C -0.748 175.774 176.600 -0.129 0.000 0.879 195 E CA -0.243 56.065 56.400 -0.153 0.000 0.756 195 E CB 1.861 31.499 29.700 -0.104 0.000 1.152 195 E HN 0.752 nan 8.360 nan 0.000 0.416 196 A N 3.043 125.800 122.820 -0.105 0.000 2.252 196 A HA 0.394 4.714 4.320 0.000 0.000 0.309 196 A C -0.025 177.528 177.584 -0.053 0.000 1.285 196 A CA -0.535 51.449 52.037 -0.088 0.000 0.900 196 A CB 0.362 19.301 19.000 -0.101 0.000 1.157 196 A HN 0.478 nan 8.150 nan 0.000 0.536 197 T N 3.559 118.090 114.554 -0.038 0.000 2.744 197 T HA 0.481 4.831 4.350 0.000 0.000 0.291 197 T C -0.387 174.323 174.700 0.017 0.000 0.957 197 T CA 0.054 62.146 62.100 -0.014 0.000 1.002 197 T CB 0.218 69.073 68.868 -0.022 0.000 0.919 197 T HN 0.708 nan 8.240 nan 0.000 0.468 198 H N 1.984 120.998 119.070 -0.093 0.000 2.974 198 H HA 0.252 4.808 4.556 0.000 0.000 0.366 198 H C 0.774 176.067 175.328 -0.058 0.000 1.155 198 H CA -0.705 55.279 56.048 -0.107 0.000 1.186 198 H CB 1.781 31.453 29.762 -0.151 0.000 1.799 198 H HN 0.650 nan 8.280 nan 0.000 0.541 199 K N 1.629 121.712 120.400 -0.529 0.000 2.259 199 K HA -0.199 4.122 4.320 0.000 0.000 0.206 199 K C 1.045 177.617 176.600 -0.047 0.000 1.044 199 K CA 2.462 58.569 56.287 -0.300 0.000 0.931 199 K CB -0.031 32.224 32.500 -0.409 0.000 0.726 199 K HN 0.641 nan 8.250 nan 0.000 0.467 200 T N -2.605 112.073 114.554 0.206 0.000 3.085 200 T HA 0.017 4.367 4.350 0.000 0.000 0.263 200 T C 0.732 175.507 174.700 0.125 0.000 1.127 200 T CA 0.374 62.608 62.100 0.223 0.000 1.103 200 T CB 0.172 69.228 68.868 0.314 0.000 0.921 200 T HN 0.104 nan 8.240 nan 0.000 0.510 201 S N 0.683 116.443 115.700 0.099 0.000 2.689 201 S HA 0.396 4.866 4.470 0.000 0.000 0.274 201 S C 1.052 175.668 174.600 0.027 0.000 1.176 201 S CA -0.076 58.156 58.200 0.053 0.000 1.014 201 S CB 1.362 64.592 63.200 0.050 0.000 1.071 201 S HN 0.398 nan 8.310 nan 0.000 0.478 202 T N 1.718 116.280 114.554 0.013 0.000 2.737 202 T HA -0.015 4.335 4.350 0.000 0.000 0.269 202 T C 0.846 175.546 174.700 -0.000 0.000 1.040 202 T CA 1.147 63.247 62.100 0.001 0.000 1.142 202 T CB -0.342 68.526 68.868 -0.001 0.000 0.861 202 T HN 0.466 nan 8.240 nan 0.000 0.456 203 S N 3.882 119.584 115.700 0.003 0.000 2.475 203 S HA 0.438 4.908 4.470 0.000 0.000 0.281 203 S C -2.286 172.313 174.600 -0.002 0.000 1.198 203 S CA -1.270 56.929 58.200 -0.001 0.000 1.063 203 S CB 1.190 64.389 63.200 -0.001 0.000 0.972 203 S HN 0.426 nan 8.310 nan 0.000 0.486 204 P HA 0.189 nan 4.420 nan 0.000 0.271 204 P C -0.659 176.628 177.300 -0.022 0.000 1.218 204 P CA -0.227 62.863 63.100 -0.017 0.000 0.780 204 P CB 0.530 32.213 31.700 -0.028 0.000 0.901 205 I N 2.158 122.711 120.570 -0.027 0.000 2.472 205 I HA 0.239 4.409 4.170 0.000 0.000 0.290 205 I C 0.654 176.741 176.117 -0.051 0.000 1.016 205 I CA -0.634 60.648 61.300 -0.031 0.000 1.348 205 I CB 1.346 39.329 38.000 -0.028 0.000 1.417 205 I HN 0.184 nan 8.210 nan 0.000 0.521 206 V N 3.140 123.026 119.914 -0.048 0.000 2.876 206 V HA 0.711 4.831 4.120 0.000 0.000 0.312 206 V C -0.840 175.221 176.094 -0.056 0.000 1.085 206 V CA -0.813 61.448 62.300 -0.064 0.000 0.945 206 V CB 2.223 34.013 31.823 -0.054 0.000 1.017 206 V HN 0.600 nan 8.190 nan 0.000 0.428 207 K N 1.899 122.256 120.400 -0.072 0.000 2.535 207 K HA 0.765 5.085 4.320 0.000 0.000 0.251 207 K C -1.070 175.514 176.600 -0.026 0.000 0.942 207 K CA -0.334 55.922 56.287 -0.051 0.000 0.798 207 K CB 2.271 34.731 32.500 -0.068 0.000 1.267 207 K HN 0.942 nan 8.250 nan 0.000 0.434 208 S N 1.086 116.803 115.700 0.029 0.000 2.806 208 S HA 0.846 5.316 4.470 0.000 0.000 0.306 208 S C -1.309 173.428 174.600 0.229 0.000 1.167 208 S CA -0.847 57.412 58.200 0.099 0.000 0.847 208 S CB 1.428 64.646 63.200 0.030 0.000 1.216 208 S HN 0.577 nan 8.310 nan 0.000 0.532 209 F N -0.208 119.788 119.950 0.077 0.000 2.704 209 F HA 0.610 5.137 4.527 0.000 0.000 0.312 209 F C -2.235 173.661 175.800 0.159 0.000 1.108 209 F CA -0.848 57.203 58.000 0.084 0.000 1.005 209 F CB 0.369 39.405 39.000 0.060 0.000 1.277 209 F HN 0.404 nan 8.300 nan 0.000 0.445 210 N N 2.879 121.560 118.700 -0.031 0.000 2.430 210 N HA 0.422 5.162 4.740 0.000 0.000 0.292 210 N C 0.690 176.231 175.510 0.052 0.000 1.051 210 N CA -0.863 52.120 53.050 -0.111 0.000 0.917 210 N CB 1.921 40.402 38.487 -0.010 0.000 1.164 210 N HN 0.795 nan 8.380 nan 0.000 0.484 211 R N 1.435 121.932 120.500 -0.006 0.000 2.170 211 R HA -0.150 4.190 4.340 0.000 0.000 0.242 211 R C 0.586 176.962 176.300 0.128 0.000 1.145 211 R CA 1.473 57.653 56.100 0.133 0.000 0.984 211 R CB -0.305 29.928 30.300 -0.112 0.000 0.869 211 R HN 0.738 nan 8.270 nan 0.000 0.455 212 N N 0.000 118.745 118.700 0.076 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.087 53.050 0.061 0.000 0.885 212 N CB 0.000 38.500 38.487 0.022 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667