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 1jy5_1_B DATA FIRST_RESID 2 DATA SEQUENCE HKEFDYFTLA LTWSGTEcLX XXXScPTNAc SRSEVETGFT IKGLWPDYDD DATA SEQUENCE GTWPSccEGA KYDQNEISIL SNDLSKYWPS YScPSSSAcG SFDASDLAYE DATA SEQUENCE WAKHGTcSSP VLGNQYEYFS TTLMLYFKYN ISEILSESGY LPSNTAEYKV DATA SEQUENCE EGIMSAIQSA LRVTPVVKcK SDAVEQVQIc FDKTLQLQEc PSTASTcPSL DATA SEQUENCE VSLPIKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.376 175.328 0.079 0.000 0.993 2 H CA 0.000 56.079 56.048 0.051 0.000 1.023 2 H CB 0.000 29.809 29.762 0.078 0.000 1.292 3 K N 1.293 121.760 120.400 0.111 0.000 2.412 3 K HA 0.019 4.339 4.320 -0.000 0.000 0.281 3 K C 0.229 176.941 176.600 0.188 0.000 1.027 3 K CA -0.032 56.293 56.287 0.062 0.000 0.989 3 K CB 0.714 33.203 32.500 -0.019 0.000 0.935 3 K HN 0.607 nan 8.250 nan 0.000 0.475 4 E N 4.199 124.424 120.200 0.041 0.000 2.437 4 E HA -0.060 4.290 4.350 -0.000 0.000 0.263 4 E C -0.434 176.301 176.600 0.225 0.000 1.030 4 E CA -0.403 56.032 56.400 0.059 0.000 0.934 4 E CB 0.352 29.999 29.700 -0.089 0.000 0.943 4 E HN 0.407 nan 8.360 nan 0.000 0.444 5 F N 2.301 122.285 119.950 0.056 0.000 2.485 5 F HA 0.141 4.668 4.527 -0.000 0.000 0.327 5 F C 0.599 176.395 175.800 -0.006 0.000 1.203 5 F CA -0.482 57.466 58.000 -0.087 0.000 1.295 5 F CB 0.483 39.283 39.000 -0.333 0.000 1.191 5 F HN 0.380 nan 8.300 nan 0.000 0.588 6 D N -0.144 120.302 120.400 0.076 0.000 2.259 6 D HA 0.055 4.695 4.640 -0.000 0.000 0.216 6 D C -0.323 176.054 176.300 0.128 0.000 0.961 6 D CA 1.488 55.537 54.000 0.082 0.000 0.878 6 D CB 0.102 41.094 40.800 0.320 0.000 1.009 6 D HN 0.667 nan 8.370 nan 0.000 0.490 7 Y N -2.214 118.176 120.300 0.149 0.000 2.689 7 Y HA 0.545 5.095 4.550 -0.000 0.000 0.333 7 Y C -1.603 174.429 175.900 0.220 0.000 1.208 7 Y CA -1.668 56.533 58.100 0.170 0.000 1.055 7 Y CB 0.436 38.986 38.460 0.150 0.000 1.304 7 Y HN -0.345 nan 8.280 nan 0.000 0.455 8 F N 0.826 121.038 119.950 0.436 0.000 2.422 8 F HA 0.623 5.149 4.527 -0.000 0.000 0.333 8 F C 0.058 176.038 175.800 0.300 0.000 1.095 8 F CA -0.603 57.544 58.000 0.244 0.000 1.038 8 F CB 2.238 41.387 39.000 0.249 0.000 1.156 8 F HN 0.487 nan 8.300 nan 0.000 0.483 9 T N 4.730 119.479 114.554 0.325 0.000 2.791 9 T HA 0.344 4.694 4.350 -0.000 0.000 0.288 9 T C -1.082 173.536 174.700 -0.137 0.000 0.999 9 T CA -0.440 61.764 62.100 0.173 0.000 0.952 9 T CB 0.875 69.856 68.868 0.188 0.000 0.938 9 T HN 0.301 nan 8.240 nan 0.000 0.444 10 L N 4.629 125.796 121.223 -0.095 0.000 2.255 10 L HA 0.762 5.102 4.340 -0.000 0.000 0.289 10 L C -0.085 176.526 176.870 -0.432 0.000 1.046 10 L CA -0.386 54.282 54.840 -0.286 0.000 0.816 10 L CB 0.078 42.109 42.059 -0.047 0.000 1.197 10 L HN 0.676 nan 8.230 nan 0.000 0.427 11 A N 6.669 129.044 122.820 -0.742 0.000 2.292 11 A HA 0.740 5.060 4.320 -0.000 0.000 0.319 11 A C -0.929 176.405 177.584 -0.416 0.000 1.206 11 A CA -0.539 51.112 52.037 -0.644 0.000 0.835 11 A CB 0.408 18.771 19.000 -1.062 0.000 1.164 11 A HN 0.735 nan 8.150 nan 0.000 0.505 12 L N 2.026 123.107 121.223 -0.236 0.000 2.346 12 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 12 L C -0.094 176.869 176.870 0.156 0.000 1.006 12 L CA -0.492 54.304 54.840 -0.072 0.000 0.817 12 L CB 2.339 44.303 42.059 -0.159 0.000 1.272 12 L HN 0.653 nan 8.230 nan 0.000 0.421 13 T N 0.927 115.613 114.554 0.220 0.000 2.824 13 T HA 0.180 4.530 4.350 -0.000 0.000 0.280 13 T C -0.692 174.161 174.700 0.255 0.000 0.995 13 T CA -0.303 61.918 62.100 0.201 0.000 1.009 13 T CB 1.367 70.239 68.868 0.008 0.000 0.955 13 T HN 0.462 nan 8.240 nan 0.000 0.452 14 W N 4.575 125.848 121.300 -0.046 0.000 2.433 14 W HA 0.180 4.840 4.660 -0.000 0.000 0.331 14 W C 1.245 177.596 176.519 -0.280 0.000 1.110 14 W CA -0.725 56.427 57.345 -0.321 0.000 1.450 14 W CB 0.540 29.769 29.460 -0.384 0.000 1.348 14 W HN 0.985 nan 8.180 nan 0.000 0.415 15 S N 3.409 118.745 115.700 -0.607 0.000 2.372 15 S HA -0.266 4.204 4.470 -0.000 0.000 0.227 15 S C 1.997 176.378 174.600 -0.365 0.000 1.044 15 S CA 1.810 59.751 58.200 -0.432 0.000 1.050 15 S CB -0.942 62.155 63.200 -0.173 0.000 0.901 15 S HN 0.612 nan 8.310 nan 0.000 0.447 16 G N 1.199 109.651 108.800 -0.580 0.000 2.440 16 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.218 16 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.218 16 G C 1.497 176.444 174.900 0.078 0.000 1.154 16 G CA 1.502 46.505 45.100 -0.161 0.000 0.767 16 G HN 0.585 nan 8.290 nan 0.000 0.552 17 T N 0.191 114.898 114.554 0.255 0.000 2.942 17 T HA 0.020 4.369 4.350 -0.000 0.000 0.265 17 T C 2.175 176.893 174.700 0.030 0.000 1.062 17 T CA 1.330 63.541 62.100 0.186 0.000 1.139 17 T CB 0.009 69.018 68.868 0.236 0.000 0.883 17 T HN 0.302 nan 8.240 nan 0.000 0.468 18 E N 0.288 120.426 120.200 -0.102 0.000 2.204 18 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 18 E C 0.140 176.703 176.600 -0.061 0.000 0.989 18 E CA 0.372 56.652 56.400 -0.200 0.000 0.824 18 E CB -0.112 29.169 29.700 -0.697 0.000 0.756 18 E HN 0.380 nan 8.360 nan 0.000 0.477 19 c N 1.769 120.364 118.600 -0.009 0.000 2.116 19 c HA 0.527 5.097 4.570 -0.000 0.000 0.367 19 c C -0.091 174.026 174.090 0.046 0.000 1.039 19 c CA -0.839 55.528 56.329 0.063 0.000 1.465 19 c CB -1.646 40.920 42.510 0.093 0.000 1.783 19 c HN 0.267 nan 8.230 nan 0.000 0.470 26 c N 0.853 119.448 118.600 -0.009 0.000 3.303 26 c HA 0.665 5.235 4.570 -0.000 0.000 0.340 26 c C -2.323 171.753 174.090 -0.023 0.000 1.274 26 c CA -1.025 55.294 56.329 -0.016 0.000 1.234 26 c CB 0.173 42.672 42.510 -0.019 0.000 1.532 26 c HN 0.627 nan 8.230 nan 0.000 0.483 27 P HA -0.048 nan 4.420 nan 0.000 0.215 27 P C 1.620 178.894 177.300 -0.044 0.000 1.153 27 P CA 2.581 65.662 63.100 -0.032 0.000 0.853 27 P CB 0.038 31.721 31.700 -0.028 0.000 0.788 28 T N -1.074 113.453 114.554 -0.045 0.000 2.803 28 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 28 T C 1.026 175.677 174.700 -0.081 0.000 1.052 28 T CA 0.668 62.732 62.100 -0.059 0.000 1.136 28 T CB -1.065 67.772 68.868 -0.051 0.000 0.864 28 T HN 0.143 nan 8.240 nan 0.000 0.467 29 N N 1.408 120.067 118.700 -0.069 0.000 2.411 29 N HA 0.063 4.803 4.740 -0.000 0.000 0.261 29 N C 1.186 176.618 175.510 -0.129 0.000 1.248 29 N CA 0.368 53.367 53.050 -0.085 0.000 0.885 29 N CB 0.860 39.326 38.487 -0.034 0.000 1.062 29 N HN 0.252 nan 8.380 nan 0.000 0.471 30 A N 3.677 126.345 122.820 -0.253 0.000 2.076 30 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 30 A C 2.311 179.805 177.584 -0.151 0.000 1.160 30 A CA 1.144 52.997 52.037 -0.307 0.000 0.653 30 A CB -0.541 18.038 19.000 -0.701 0.000 0.801 30 A HN 0.867 nan 8.150 nan 0.000 0.455 31 c N -1.155 117.411 118.600 -0.057 0.000 2.437 31 c HA 0.067 4.637 4.570 -0.000 0.000 0.283 31 c C 2.472 176.560 174.090 -0.004 0.000 1.424 31 c CA 1.223 57.569 56.329 0.028 0.000 1.782 31 c CB -1.127 41.429 42.510 0.078 0.000 1.833 31 c HN 0.574 nan 8.230 nan 0.000 0.532 32 S N -0.077 115.606 115.700 -0.028 0.000 2.588 32 S HA 0.319 4.789 4.470 -0.000 0.000 0.245 32 S C 0.026 174.602 174.600 -0.040 0.000 1.021 32 S CA -0.414 57.770 58.200 -0.026 0.000 1.006 32 S CB -0.404 62.782 63.200 -0.023 0.000 0.830 32 S HN 0.589 nan 8.310 nan 0.000 0.468 33 R N 0.513 120.980 120.500 -0.054 0.000 2.476 33 R HA 0.346 4.686 4.340 -0.000 0.000 0.305 33 R C 0.718 176.983 176.300 -0.058 0.000 0.965 33 R CA -0.287 55.775 56.100 -0.063 0.000 0.867 33 R CB 1.428 31.673 30.300 -0.092 0.000 1.176 33 R HN 0.131 nan 8.270 nan 0.000 0.447 34 S N 1.828 117.500 115.700 -0.047 0.000 2.423 34 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 34 S C 1.599 176.168 174.600 -0.052 0.000 1.014 34 S CA 1.519 59.694 58.200 -0.040 0.000 0.965 34 S CB 0.119 63.301 63.200 -0.030 0.000 0.785 34 S HN 0.709 nan 8.310 nan 0.000 0.495 35 E N 0.249 120.410 120.200 -0.066 0.000 2.130 35 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 35 E C -0.149 176.385 176.600 -0.109 0.000 0.998 35 E CA 1.062 57.410 56.400 -0.087 0.000 0.806 35 E CB 0.044 29.683 29.700 -0.102 0.000 0.738 35 E HN 0.352 nan 8.360 nan 0.000 0.459 36 V N 1.834 121.683 119.914 -0.109 0.000 2.406 36 V HA 0.194 4.314 4.120 -0.000 0.000 0.272 36 V C 0.136 176.189 176.094 -0.069 0.000 1.043 36 V CA -0.058 62.179 62.300 -0.105 0.000 0.915 36 V CB 1.189 32.941 31.823 -0.119 0.000 0.988 36 V HN 0.203 nan 8.190 nan 0.000 0.466 37 E N 2.321 122.484 120.200 -0.062 0.000 2.390 37 E HA 0.453 4.803 4.350 -0.000 0.000 0.249 37 E C -0.049 176.472 176.600 -0.130 0.000 0.981 37 E CA -0.688 55.672 56.400 -0.066 0.000 0.860 37 E CB 1.638 31.317 29.700 -0.036 0.000 1.278 37 E HN 0.767 nan 8.360 nan 0.000 0.416 38 T N -0.879 113.577 114.554 -0.162 0.000 2.853 38 T HA 0.532 4.882 4.350 -0.000 0.000 0.298 38 T C 0.374 174.787 174.700 -0.478 0.000 0.978 38 T CA 0.338 62.235 62.100 -0.339 0.000 1.152 38 T CB 0.397 69.145 68.868 -0.199 0.000 0.914 38 T HN 0.683 nan 8.240 nan 0.000 0.539 39 G N 2.362 110.563 108.800 -0.998 0.000 2.362 39 G HA2 0.310 4.270 3.960 -0.000 0.000 0.288 39 G HA3 0.310 4.270 3.960 -0.000 0.000 0.288 39 G C -1.313 173.128 174.900 -0.764 0.000 1.305 39 G CA -1.233 43.317 45.100 -0.917 0.000 0.910 39 G HN 0.677 nan 8.290 nan 0.000 0.518 40 F N 1.548 121.470 119.950 -0.046 0.000 2.396 40 F HA 0.612 5.138 4.527 -0.000 0.000 0.343 40 F C 1.326 177.265 175.800 0.232 0.000 1.104 40 F CA 0.612 58.696 58.000 0.140 0.000 1.161 40 F CB 2.110 41.256 39.000 0.243 0.000 1.146 40 F HN 0.635 nan 8.300 nan 0.000 0.522 41 T N 0.430 115.190 114.554 0.343 0.000 2.907 41 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 41 T C -0.450 174.209 174.700 -0.068 0.000 1.066 41 T CA -0.960 61.223 62.100 0.138 0.000 1.012 41 T CB 1.326 70.293 68.868 0.165 0.000 1.184 41 T HN 0.352 nan 8.240 nan 0.000 0.522 42 I N 2.320 122.608 120.570 -0.471 0.000 2.517 42 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 42 I C 1.409 177.098 176.117 -0.713 0.000 1.106 42 I CA -0.393 60.446 61.300 -0.770 0.000 1.402 42 I CB 1.073 38.248 38.000 -1.375 0.000 1.399 42 I HN 0.732 nan 8.210 nan 0.000 0.535 43 K N 5.047 125.158 120.400 -0.481 0.000 2.168 43 K HA 0.312 4.632 4.320 -0.000 0.000 0.201 43 K C 0.414 176.919 176.600 -0.159 0.000 1.049 43 K CA 0.824 57.007 56.287 -0.174 0.000 0.974 43 K CB 0.347 32.803 32.500 -0.074 0.000 0.792 43 K HN 0.822 nan 8.250 nan 0.000 0.463 44 G N -0.428 108.034 108.800 -0.563 0.000 2.338 44 G HA2 0.370 4.330 3.960 -0.000 0.000 0.295 44 G HA3 0.370 4.330 3.960 -0.000 0.000 0.295 44 G C -2.375 172.046 174.900 -0.800 0.000 1.461 44 G CA -0.643 44.212 45.100 -0.408 0.000 0.817 44 G HN 0.137 nan 8.290 nan 0.000 0.556 45 L N 0.762 121.746 121.223 -0.398 0.000 2.342 45 L HA 0.826 5.166 4.340 -0.000 0.000 0.276 45 L C -1.371 175.522 176.870 0.037 0.000 0.997 45 L CA -1.117 53.526 54.840 -0.328 0.000 0.838 45 L CB 0.744 42.605 42.059 -0.329 0.000 1.224 45 L HN 0.555 nan 8.230 nan 0.000 0.416 46 W N 5.877 127.126 121.300 -0.085 0.000 2.417 46 W HA 0.482 5.142 4.660 -0.000 0.000 0.315 46 W C -2.497 173.892 176.519 -0.217 0.000 1.045 46 W CA -3.141 54.041 57.345 -0.272 0.000 1.221 46 W CB 1.006 30.092 29.460 -0.623 0.000 1.309 46 W HN 0.396 nan 8.180 nan 0.000 0.453 47 P HA 0.121 nan 4.420 nan 0.000 0.282 47 P C -0.297 176.784 177.300 -0.364 0.000 1.262 47 P CA 0.508 63.208 63.100 -0.668 0.000 0.773 47 P CB 1.199 32.212 31.700 -1.145 0.000 0.879 48 D N 1.742 121.886 120.400 -0.426 0.000 2.477 48 D HA 0.333 4.973 4.640 -0.000 0.000 0.234 48 D C -0.531 175.552 176.300 -0.363 0.000 1.048 48 D CA -0.269 53.479 54.000 -0.419 0.000 0.959 48 D CB 1.329 41.785 40.800 -0.573 0.000 1.408 48 D HN 0.267 nan 8.370 nan 0.000 0.496 49 Y N 0.335 120.675 120.300 0.067 0.000 2.420 49 Y HA 0.139 4.689 4.550 -0.000 0.000 0.334 49 Y C 1.428 177.507 175.900 0.298 0.000 1.094 49 Y CA -0.882 57.310 58.100 0.152 0.000 1.126 49 Y CB 1.398 39.936 38.460 0.130 0.000 1.217 49 Y HN 0.194 nan 8.280 nan 0.000 0.462 50 D N 0.715 121.409 120.400 0.490 0.000 2.218 50 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 50 D C 1.172 177.635 176.300 0.272 0.000 0.976 50 D CA 1.458 55.692 54.000 0.390 0.000 0.853 50 D CB -0.174 40.764 40.800 0.231 0.000 0.939 50 D HN 0.702 nan 8.370 nan 0.000 0.481 51 D N -0.654 119.884 120.400 0.230 0.000 2.363 51 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 51 D C 1.522 177.929 176.300 0.178 0.000 1.020 51 D CA 0.843 54.932 54.000 0.149 0.000 0.892 51 D CB -0.202 40.640 40.800 0.070 0.000 0.900 51 D HN 0.232 nan 8.370 nan 0.000 0.531 52 G N -0.492 108.472 108.800 0.274 0.000 2.175 52 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 52 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 52 G C 0.546 175.655 174.900 0.349 0.000 0.982 52 G CA 0.603 45.881 45.100 0.296 0.000 0.641 52 G HN 0.820 nan 8.290 nan 0.000 0.527 53 T N -2.149 112.575 114.554 0.283 0.000 2.892 53 T HA 0.780 5.130 4.350 -0.000 0.000 0.280 53 T C -0.179 174.744 174.700 0.373 0.000 1.004 53 T CA -0.006 62.144 62.100 0.083 0.000 0.950 53 T CB 1.990 70.825 68.868 -0.054 0.000 1.309 53 T HN 1.734 nan 8.240 nan 0.000 0.592 54 W N -1.424 119.961 121.300 0.143 0.000 3.153 54 W HA 0.647 5.307 4.660 -0.000 0.000 0.316 54 W C -3.248 173.162 176.519 -0.182 0.000 1.255 54 W CA -2.056 55.179 57.345 -0.183 0.000 1.192 54 W CB -0.213 29.134 29.460 -0.188 0.000 1.400 54 W HN 0.627 nan 8.180 nan 0.000 0.568 55 P HA 0.398 nan 4.420 nan 0.000 0.278 55 P C -0.629 176.615 177.300 -0.093 0.000 1.238 55 P CA -0.099 62.906 63.100 -0.158 0.000 0.794 55 P CB 1.873 33.444 31.700 -0.215 0.000 0.955 56 S N -0.011 115.567 115.700 -0.203 0.000 2.541 56 S HA 0.347 4.817 4.470 -0.000 0.000 0.271 56 S C -0.485 173.933 174.600 -0.303 0.000 1.133 56 S CA -0.540 57.520 58.200 -0.233 0.000 0.876 56 S CB 0.302 63.410 63.200 -0.153 0.000 1.105 56 S HN 0.618 nan 8.310 nan 0.000 0.470 57 c N 1.330 119.716 118.600 -0.358 0.000 4.056 57 c HA -0.143 4.427 4.570 -0.000 0.000 0.302 57 c C 1.117 175.034 174.090 -0.289 0.000 1.356 57 c CA -0.213 55.925 56.329 -0.319 0.000 2.074 57 c CB -3.393 38.967 42.510 -0.250 0.000 1.328 57 c HN 0.952 nan 8.230 nan 0.000 0.684 58 c N 1.351 119.749 118.600 -0.336 0.000 2.563 58 c HA 0.421 4.991 4.570 -0.000 0.000 0.358 58 c C 1.113 175.096 174.090 -0.178 0.000 1.336 58 c CA -0.438 55.724 56.329 -0.278 0.000 2.454 58 c CB 0.317 42.652 42.510 -0.292 0.000 2.448 58 c HN 0.590 nan 8.230 nan 0.000 0.670 59 E N 0.405 120.563 120.200 -0.070 0.000 2.408 59 E HA 0.486 4.836 4.350 -0.000 0.000 0.259 59 E C 0.428 177.021 176.600 -0.011 0.000 1.110 59 E CA 0.814 57.204 56.400 -0.018 0.000 0.929 59 E CB 0.472 30.193 29.700 0.035 0.000 0.971 59 E HN 1.048 nan 8.360 nan 0.000 0.438 60 G N -0.719 108.109 108.800 0.046 0.000 2.353 60 G HA2 0.362 4.321 3.960 -0.000 0.000 0.308 60 G HA3 0.362 4.321 3.960 -0.000 0.000 0.308 60 G C -1.073 173.959 174.900 0.220 0.000 1.418 60 G CA -0.439 44.743 45.100 0.137 0.000 0.966 60 G HN 0.567 nan 8.290 nan 0.000 0.638 61 A N 0.764 123.775 122.820 0.319 0.000 2.483 61 A HA 0.560 4.880 4.320 -0.000 0.000 0.238 61 A C 1.044 178.874 177.584 0.410 0.000 1.070 61 A CA 0.532 52.731 52.037 0.270 0.000 0.770 61 A CB 0.183 19.288 19.000 0.176 0.000 1.008 61 A HN 1.404 nan 8.150 nan 0.000 0.497 62 K N 1.995 122.557 120.400 0.270 0.000 2.276 62 K HA 0.003 4.323 4.320 -0.000 0.000 0.259 62 K C -0.297 176.477 176.600 0.291 0.000 1.001 62 K CA -0.211 56.268 56.287 0.320 0.000 0.927 62 K CB 0.079 32.691 32.500 0.187 0.000 0.969 62 K HN 0.564 nan 8.250 nan 0.000 0.490 63 Y N 1.127 121.578 120.300 0.251 0.000 2.811 63 Y HA -0.039 4.511 4.550 -0.000 0.000 0.334 63 Y C -0.534 175.335 175.900 -0.052 0.000 1.247 63 Y CA 0.775 58.891 58.100 0.026 0.000 1.526 63 Y CB 0.395 38.954 38.460 0.164 0.000 1.284 63 Y HN 0.778 nan 8.280 nan 0.000 0.586 64 D N 4.785 124.662 120.400 -0.871 0.000 2.386 64 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 64 D C 0.302 176.131 176.300 -0.785 0.000 1.336 64 D CA -0.546 53.080 54.000 -0.624 0.000 0.976 64 D CB 0.997 41.602 40.800 -0.326 0.000 1.257 64 D HN 0.652 nan 8.370 nan 0.000 0.570 65 Q N 2.609 121.949 119.800 -0.767 0.000 2.248 65 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 65 Q C 0.900 176.729 176.000 -0.285 0.000 0.984 65 Q CA 1.507 57.017 55.803 -0.488 0.000 0.875 65 Q CB -0.354 28.263 28.738 -0.201 0.000 0.910 65 Q HN 0.330 nan 8.270 nan 0.000 0.433 66 N N 0.543 119.103 118.700 -0.233 0.000 2.166 66 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 66 N C 1.418 176.848 175.510 -0.134 0.000 1.019 66 N CA 1.439 54.401 53.050 -0.148 0.000 0.856 66 N CB -0.117 38.298 38.487 -0.121 0.000 0.993 66 N HN 0.382 nan 8.380 nan 0.000 0.426 67 E N 0.915 121.010 120.200 -0.175 0.000 2.265 67 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 67 E C 1.685 178.291 176.600 0.010 0.000 0.996 67 E CA 0.620 56.955 56.400 -0.109 0.000 0.832 67 E CB 0.002 29.609 29.700 -0.156 0.000 0.756 67 E HN 0.643 nan 8.360 nan 0.000 0.491 68 I N -2.186 118.350 120.570 -0.056 0.000 3.947 68 I HA 0.191 4.361 4.170 -0.000 0.000 0.327 68 I C 1.578 177.690 176.117 -0.008 0.000 1.519 68 I CA 0.015 61.333 61.300 0.030 0.000 1.122 68 I CB 0.286 38.191 38.000 -0.158 0.000 1.146 68 I HN -0.207 nan 8.210 nan 0.000 0.442 69 S N 3.000 118.683 115.700 -0.029 0.000 2.387 69 S HA -0.248 4.222 4.470 -0.000 0.000 0.230 69 S C 1.973 176.581 174.600 0.014 0.000 1.035 69 S CA 1.655 59.838 58.200 -0.029 0.000 1.014 69 S CB -0.935 62.242 63.200 -0.039 0.000 0.836 69 S HN 0.790 nan 8.310 nan 0.000 0.466 70 I N -1.270 119.336 120.570 0.060 0.000 2.916 70 I HA 0.120 4.290 4.170 -0.000 0.000 0.267 70 I C 1.606 177.788 176.117 0.109 0.000 1.263 70 I CA 1.028 62.377 61.300 0.083 0.000 1.471 70 I CB -0.441 37.619 38.000 0.099 0.000 1.089 70 I HN 0.225 nan 8.210 nan 0.000 0.468 71 L N 1.100 122.384 121.223 0.102 0.000 2.607 71 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 71 L C 2.615 179.506 176.870 0.035 0.000 1.123 71 L CA 0.525 55.413 54.840 0.079 0.000 0.890 71 L CB -0.218 41.857 42.059 0.027 0.000 1.103 71 L HN 0.356 nan 8.230 nan 0.000 0.468 72 S N 0.353 116.056 115.700 0.005 0.000 2.365 72 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 72 S C 1.740 176.342 174.600 0.004 0.000 1.039 72 S CA 1.657 59.844 58.200 -0.021 0.000 1.033 72 S CB -0.424 62.761 63.200 -0.026 0.000 0.887 72 S HN 0.463 nan 8.310 nan 0.000 0.447 73 N N 2.219 120.938 118.700 0.031 0.000 2.084 73 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 73 N C 1.474 177.031 175.510 0.078 0.000 1.030 73 N CA 1.653 54.726 53.050 0.038 0.000 0.849 73 N CB -0.748 37.769 38.487 0.050 0.000 1.012 73 N HN 0.539 nan 8.380 nan 0.000 0.423 74 D N 0.827 121.329 120.400 0.170 0.000 2.144 74 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 74 D C 2.143 178.609 176.300 0.277 0.000 0.978 74 D CA 0.508 54.718 54.000 0.350 0.000 0.833 74 D CB -0.018 41.044 40.800 0.437 0.000 0.961 74 D HN 0.241 nan 8.370 nan 0.000 0.470 75 L N 1.095 122.406 121.223 0.146 0.000 2.156 75 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 75 L C 2.628 179.528 176.870 0.050 0.000 1.095 75 L CA 0.998 55.905 54.840 0.111 0.000 0.770 75 L CB -0.347 41.682 42.059 -0.049 0.000 0.914 75 L HN 0.040 nan 8.230 nan 0.000 0.439 76 S N -0.651 115.040 115.700 -0.014 0.000 2.453 76 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 76 S C 1.933 176.469 174.600 -0.107 0.000 1.005 76 S CA 0.939 59.103 58.200 -0.060 0.000 0.949 76 S CB -0.072 63.089 63.200 -0.066 0.000 0.774 76 S HN 0.397 nan 8.310 nan 0.000 0.510 77 K N -0.293 120.012 120.400 -0.159 0.000 2.244 77 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 77 K C 0.959 177.271 176.600 -0.480 0.000 1.052 77 K CA 0.438 56.499 56.287 -0.376 0.000 0.980 77 K CB 0.028 32.181 32.500 -0.579 0.000 0.838 77 K HN 0.506 nan 8.250 nan 0.000 0.481 78 Y N -2.200 118.106 120.300 0.010 0.000 2.444 78 Y HA 0.113 4.663 4.550 -0.000 0.000 0.249 78 Y C 0.601 176.376 175.900 -0.208 0.000 1.134 78 Y CA -0.616 57.392 58.100 -0.153 0.000 1.261 78 Y CB 0.734 39.014 38.460 -0.300 0.000 1.143 78 Y HN 0.163 nan 8.280 nan 0.000 0.523 79 W N 2.732 123.968 121.300 -0.108 0.000 1.340 79 W HA 0.411 5.071 4.660 0.000 0.000 0.301 79 W C -3.193 173.286 176.519 -0.066 0.000 0.834 79 W CA -3.035 54.263 57.345 -0.078 0.000 2.473 79 W CB 0.417 29.855 29.460 -0.036 0.000 1.837 79 W HN -0.063 nan 8.180 nan 0.000 0.528 80 P HA 0.153 nan 4.420 nan 0.000 0.277 80 P C -0.250 177.006 177.300 -0.074 0.000 1.271 80 P CA 0.156 63.213 63.100 -0.071 0.000 0.795 80 P CB 1.273 32.800 31.700 -0.287 0.000 1.101 81 S N -0.599 114.999 115.700 -0.170 0.000 2.549 81 S HA 0.421 4.891 4.470 -0.000 0.000 0.297 81 S C -0.543 173.896 174.600 -0.269 0.000 1.115 81 S CA -0.321 57.831 58.200 -0.080 0.000 1.059 81 S CB 0.001 63.184 63.200 -0.028 0.000 1.046 81 S HN 0.286 nan 8.310 nan 0.000 0.506 82 Y N 1.934 122.254 120.300 0.033 0.000 2.584 82 Y HA 0.421 4.970 4.550 -0.000 0.000 0.254 82 Y C 0.981 176.889 175.900 0.012 0.000 1.177 82 Y CA -0.329 57.782 58.100 0.018 0.000 1.216 82 Y CB 0.603 39.077 38.460 0.023 0.000 1.172 82 Y HN 0.518 nan 8.280 nan 0.000 0.529 83 S N -1.671 114.093 115.700 0.106 0.000 2.542 83 S HA 0.400 4.870 4.470 -0.000 0.000 0.293 83 S C 0.393 175.006 174.600 0.021 0.000 1.089 83 S CA -0.566 57.673 58.200 0.064 0.000 0.961 83 S CB 0.928 64.162 63.200 0.055 0.000 1.062 83 S HN 0.262 nan 8.310 nan 0.000 0.483 84 c N 2.627 121.236 118.600 0.014 0.000 2.525 84 c HA 0.333 4.903 4.570 -0.000 0.000 0.291 84 c C -1.480 172.606 174.090 -0.006 0.000 1.351 84 c CA -0.197 56.131 56.329 -0.002 0.000 1.771 84 c CB -1.215 41.293 42.510 -0.003 0.000 2.177 84 c HN 0.734 nan 8.230 nan 0.000 0.510 85 P HA 0.128 nan 4.420 nan 0.000 0.271 85 P C -0.260 177.044 177.300 0.006 0.000 1.216 85 P CA 1.091 64.189 63.100 -0.003 0.000 0.771 85 P CB 0.646 32.352 31.700 0.009 0.000 0.864 86 S N 2.146 117.845 115.700 -0.001 0.000 2.568 86 S HA 0.219 4.689 4.470 -0.000 0.000 0.282 86 S C 0.587 175.271 174.600 0.139 0.000 1.338 86 S CA -0.255 57.973 58.200 0.047 0.000 1.045 86 S CB -0.117 63.090 63.200 0.011 0.000 0.873 86 S HN 0.630 nan 8.310 nan 0.000 0.516 87 S N 2.812 118.586 115.700 0.123 0.000 2.745 87 S HA 0.833 5.303 4.470 -0.000 0.000 0.292 87 S C -0.450 174.285 174.600 0.226 0.000 1.133 87 S CA -0.427 57.822 58.200 0.081 0.000 0.998 87 S CB 1.406 64.462 63.200 -0.239 0.000 1.087 87 S HN 1.145 nan 8.310 nan 0.000 0.551 88 S N -0.697 115.104 115.700 0.167 0.000 2.564 88 S HA 0.899 5.369 4.470 -0.000 0.000 0.274 88 S C -0.827 173.872 174.600 0.164 0.000 1.124 88 S CA -0.505 57.723 58.200 0.047 0.000 0.869 88 S CB 1.210 64.152 63.200 -0.430 0.000 1.105 88 S HN 2.000 nan 8.310 nan 0.000 0.472 89 A N 0.264 123.093 122.820 0.015 0.000 2.605 89 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 89 A C 0.255 177.751 177.584 -0.147 0.000 1.062 89 A CA -0.216 51.760 52.037 -0.101 0.000 0.682 89 A CB -0.002 18.790 19.000 -0.346 0.000 1.278 89 A HN 2.236 nan 8.150 nan 0.000 0.410 90 c N 0.323 118.821 118.600 -0.170 0.000 4.356 90 c HA 0.052 4.622 4.570 -0.000 0.000 0.296 90 c C 1.798 175.820 174.090 -0.113 0.000 1.424 90 c CA 1.253 57.491 56.329 -0.151 0.000 2.000 90 c CB -2.223 40.185 42.510 -0.169 0.000 1.262 90 c HN 2.966 nan 8.230 nan 0.000 0.789 91 G N -0.672 108.056 108.800 -0.120 0.000 2.141 91 G HA2 0.152 4.112 3.960 -0.000 0.000 0.231 91 G HA3 0.152 4.112 3.960 -0.000 0.000 0.231 91 G C -0.043 174.787 174.900 -0.117 0.000 0.984 91 G CA 0.658 45.692 45.100 -0.109 0.000 0.660 91 G HN 2.367 nan 8.290 nan 0.000 0.525 92 S N -1.245 114.367 115.700 -0.146 0.000 2.567 92 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 92 S C -0.571 173.931 174.600 -0.164 0.000 1.152 92 S CA -1.087 57.039 58.200 -0.124 0.000 0.835 92 S CB 1.502 64.701 63.200 -0.002 0.000 1.115 92 S HN 0.671 nan 8.310 nan 0.000 0.459 93 F N 1.602 121.579 119.950 0.044 0.000 2.418 93 F HA 0.390 4.917 4.527 -0.000 0.000 0.341 93 F C 0.865 176.700 175.800 0.057 0.000 1.120 93 F CA 0.275 58.306 58.000 0.052 0.000 1.232 93 F CB 0.682 39.703 39.000 0.034 0.000 1.175 93 F HN 0.507 nan 8.300 nan 0.000 0.569 94 D N 1.509 122.066 120.400 0.262 0.000 2.192 94 D HA 0.314 4.954 4.640 -0.000 0.000 0.246 94 D C 0.372 176.741 176.300 0.114 0.000 1.042 94 D CA -0.244 53.853 54.000 0.161 0.000 0.847 94 D CB 2.020 42.928 40.800 0.180 0.000 1.186 94 D HN 0.599 nan 8.370 nan 0.000 0.461 95 A N 1.631 124.487 122.820 0.059 0.000 2.167 95 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 95 A C 0.829 178.406 177.584 -0.012 0.000 1.151 95 A CA 0.726 52.781 52.037 0.029 0.000 0.735 95 A CB -0.013 19.008 19.000 0.034 0.000 0.802 95 A HN 0.517 nan 8.150 nan 0.000 0.467 96 S N -1.713 113.957 115.700 -0.049 0.000 2.588 96 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 96 S C 0.127 174.690 174.600 -0.062 0.000 1.157 96 S CA 0.008 58.160 58.200 -0.080 0.000 0.824 96 S CB 0.946 64.062 63.200 -0.140 0.000 1.126 96 S HN 0.244 nan 8.310 nan 0.000 0.464 97 D N 1.054 121.430 120.400 -0.040 0.000 2.218 97 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 97 D C 1.717 178.040 176.300 0.038 0.000 0.976 97 D CA 0.958 54.991 54.000 0.055 0.000 0.853 97 D CB -0.500 40.365 40.800 0.109 0.000 0.939 97 D HN 0.538 nan 8.370 nan 0.000 0.481 98 L N 0.609 121.709 121.223 -0.204 0.000 2.027 98 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 98 L C 2.944 179.668 176.870 -0.242 0.000 1.074 98 L CA 1.279 55.931 54.840 -0.314 0.000 0.745 98 L CB -0.651 41.071 42.059 -0.561 0.000 0.898 98 L HN 0.052 nan 8.230 nan 0.000 0.433 99 A N -0.659 121.753 122.820 -0.680 0.000 1.933 99 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 99 A C 2.211 179.776 177.584 -0.032 0.000 1.175 99 A CA 1.532 53.157 52.037 -0.688 0.000 0.628 99 A CB -0.849 17.770 19.000 -0.636 0.000 0.814 99 A HN 0.491 nan 8.150 nan 0.000 0.444 100 Y N 0.676 120.936 120.300 -0.067 0.000 2.114 100 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 100 Y C 2.341 178.299 175.900 0.096 0.000 1.143 100 Y CA 2.150 60.266 58.100 0.026 0.000 1.135 100 Y CB -0.049 38.444 38.460 0.056 0.000 0.980 100 Y HN 0.301 nan 8.280 nan 0.000 0.499 101 E N -0.053 120.345 120.200 0.330 0.000 2.106 101 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 101 E C 2.108 178.816 176.600 0.180 0.000 0.984 101 E CA 1.240 57.867 56.400 0.379 0.000 0.806 101 E CB -1.020 29.096 29.700 0.693 0.000 0.750 101 E HN 0.763 nan 8.360 nan 0.000 0.458 102 W N 1.604 122.960 121.300 0.093 0.000 2.354 102 W HA -0.180 4.480 4.660 -0.000 0.000 0.315 102 W C 2.075 178.517 176.519 -0.128 0.000 1.206 102 W CA 1.925 59.248 57.345 -0.036 0.000 1.290 102 W CB -0.204 29.443 29.460 0.312 0.000 1.152 102 W HN 0.046 nan 8.180 nan 0.000 0.489 103 A N 0.933 123.564 122.820 -0.315 0.000 1.877 103 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 103 A C 2.091 179.360 177.584 -0.526 0.000 1.186 103 A CA 2.257 54.034 52.037 -0.434 0.000 0.620 103 A CB -1.029 17.866 19.000 -0.174 0.000 0.822 103 A HN 0.390 nan 8.150 nan 0.000 0.443 104 K N -2.294 117.779 120.400 -0.545 0.000 2.062 104 K HA -0.126 4.193 4.320 -0.000 0.000 0.205 104 K C 1.779 177.922 176.600 -0.762 0.000 1.051 104 K CA 1.498 57.371 56.287 -0.690 0.000 0.941 104 K CB -0.091 31.852 32.500 -0.928 0.000 0.719 104 K HN 0.675 nan 8.250 nan 0.000 0.440 105 H N -2.397 116.446 119.070 -0.378 0.000 2.521 105 H HA 0.157 4.713 4.556 -0.000 0.000 0.267 105 H C 1.934 176.919 175.328 -0.572 0.000 0.963 105 H CA 0.713 56.566 56.048 -0.325 0.000 1.175 105 H CB -0.016 29.729 29.762 -0.029 0.000 1.450 105 H HN 0.310 nan 8.280 nan 0.000 0.472 106 G N 1.441 109.747 108.800 -0.823 0.000 2.476 106 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 106 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 106 G C 1.868 176.002 174.900 -1.277 0.000 1.164 106 G CA 2.335 46.492 45.100 -1.573 0.000 0.768 106 G HN 0.508 nan 8.290 nan 0.000 0.560 107 T N -1.475 112.159 114.554 -1.534 0.000 2.849 107 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 107 T C 2.070 176.485 174.700 -0.475 0.000 1.066 107 T CA 1.439 62.898 62.100 -1.069 0.000 1.130 107 T CB -0.816 67.541 68.868 -0.852 0.000 0.864 107 T HN 0.239 nan 8.240 nan 0.000 0.481 108 c N 2.552 120.891 118.600 -0.434 0.000 2.576 108 c HA 0.281 4.851 4.570 -0.000 0.000 0.267 108 c C 2.934 176.897 174.090 -0.212 0.000 1.364 108 c CA 0.145 56.337 56.329 -0.229 0.000 1.723 108 c CB -1.787 40.567 42.510 -0.261 0.000 1.778 108 c HN 0.803 nan 8.230 nan 0.000 0.572 109 S N 0.683 116.250 115.700 -0.223 0.000 2.558 109 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 109 S C 0.779 175.494 174.600 0.192 0.000 0.975 109 S CA 0.223 58.346 58.200 -0.128 0.000 0.912 109 S CB -0.389 62.898 63.200 0.147 0.000 0.776 109 S HN 0.644 nan 8.310 nan 0.000 0.526 110 S N 2.413 118.215 115.700 0.170 0.000 2.592 110 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 110 S C -1.503 173.241 174.600 0.240 0.000 1.326 110 S CA -1.067 57.263 58.200 0.217 0.000 1.024 110 S CB 0.723 64.022 63.200 0.164 0.000 0.921 110 S HN 0.260 nan 8.310 nan 0.000 0.527 111 P HA 0.112 nan 4.420 nan 0.000 0.249 111 P C 1.246 178.670 177.300 0.206 0.000 1.229 111 P CA -0.014 63.186 63.100 0.167 0.000 0.788 111 P CB -0.087 31.676 31.700 0.105 0.000 1.072 112 V N 0.500 120.589 119.914 0.291 0.000 2.255 112 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 112 V C 1.599 177.884 176.094 0.318 0.000 1.051 112 V CA 1.467 63.965 62.300 0.331 0.000 1.018 112 V CB -0.698 31.447 31.823 0.537 0.000 0.641 112 V HN 0.093 nan 8.190 nan 0.000 0.445 113 L N 0.169 121.604 121.223 0.353 0.000 2.298 113 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 113 L C 1.344 178.381 176.870 0.278 0.000 1.013 113 L CA 0.013 55.036 54.840 0.305 0.000 0.824 113 L CB 1.269 43.543 42.059 0.358 0.000 1.221 113 L HN 0.198 nan 8.230 nan 0.000 0.418 114 G N 2.628 111.568 108.800 0.233 0.000 2.572 114 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 114 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 114 G C 0.386 175.428 174.900 0.236 0.000 1.133 114 G CA 0.384 45.611 45.100 0.211 0.000 0.791 114 G HN 0.723 nan 8.290 nan 0.000 0.538 115 N N -2.826 116.036 118.700 0.269 0.000 3.106 115 N HA 0.133 4.873 4.740 -0.000 0.000 0.253 115 N C 0.501 176.123 175.510 0.187 0.000 1.506 115 N CA -0.733 52.460 53.050 0.239 0.000 0.876 115 N CB 0.368 38.937 38.487 0.137 0.000 1.452 115 N HN -0.092 nan 8.380 nan 0.000 0.542 116 Q N -1.081 118.592 119.800 -0.211 0.000 2.077 116 Q HA -0.215 4.124 4.340 -0.000 0.000 0.206 116 Q C 1.099 177.177 176.000 0.131 0.000 0.989 116 Q CA 1.988 57.517 55.803 -0.457 0.000 0.853 116 Q CB -0.451 27.832 28.738 -0.758 0.000 0.907 116 Q HN 0.616 nan 8.270 nan 0.000 0.418 117 Y N 1.682 122.004 120.300 0.037 0.000 2.181 117 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 117 Y C 1.865 177.855 175.900 0.150 0.000 1.146 117 Y CA 1.736 59.899 58.100 0.106 0.000 1.164 117 Y CB 0.101 38.582 38.460 0.035 0.000 0.982 117 Y HN 0.106 nan 8.280 nan 0.000 0.515 118 E N -1.268 119.076 120.200 0.240 0.000 2.150 118 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 118 E C 1.819 178.476 176.600 0.095 0.000 0.985 118 E CA 1.293 57.794 56.400 0.168 0.000 0.814 118 E CB -0.486 29.349 29.700 0.224 0.000 0.752 118 E HN 0.622 nan 8.360 nan 0.000 0.466 119 Y N 0.650 120.975 120.300 0.042 0.000 2.109 119 Y HA -0.228 4.322 4.550 -0.000 0.000 0.285 119 Y C 1.856 177.666 175.900 -0.149 0.000 1.131 119 Y CA 1.563 59.643 58.100 -0.034 0.000 1.121 119 Y CB -0.510 37.983 38.460 0.056 0.000 0.987 119 Y HN -0.090 nan 8.280 nan 0.000 0.495 120 F N 0.301 120.200 119.950 -0.085 0.000 2.146 120 F HA -0.194 4.332 4.527 -0.000 0.000 0.298 120 F C 2.881 178.555 175.800 -0.211 0.000 1.096 120 F CA 1.627 59.527 58.000 -0.167 0.000 1.275 120 F CB -0.799 38.129 39.000 -0.120 0.000 1.008 120 F HN 0.184 nan 8.300 nan 0.000 0.480 121 S N -1.153 114.430 115.700 -0.195 0.000 2.383 121 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 121 S C 1.913 176.424 174.600 -0.148 0.000 1.026 121 S CA 1.666 59.719 58.200 -0.245 0.000 0.981 121 S CB -1.115 61.769 63.200 -0.526 0.000 0.818 121 S HN 0.309 nan 8.310 nan 0.000 0.472 122 T N 2.110 116.557 114.554 -0.179 0.000 2.821 122 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 122 T C 1.933 176.457 174.700 -0.295 0.000 1.046 122 T CA 1.797 63.775 62.100 -0.202 0.000 1.139 122 T CB -0.854 67.889 68.868 -0.207 0.000 0.871 122 T HN 0.577 nan 8.240 nan 0.000 0.454 123 T N 2.392 116.735 114.554 -0.352 0.000 2.746 123 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 123 T C 1.834 176.354 174.700 -0.300 0.000 1.039 123 T CA 0.755 62.614 62.100 -0.402 0.000 1.142 123 T CB -0.361 68.254 68.868 -0.423 0.000 0.866 123 T HN 0.095 nan 8.240 nan 0.000 0.444 124 L N 0.817 121.921 121.223 -0.198 0.000 2.046 124 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 124 L C 2.451 179.191 176.870 -0.216 0.000 1.077 124 L CA 1.524 56.200 54.840 -0.273 0.000 0.747 124 L CB -0.951 41.067 42.059 -0.069 0.000 0.896 124 L HN 0.299 nan 8.230 nan 0.000 0.432 125 M N -1.165 118.400 119.600 -0.060 0.000 2.065 125 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 125 M C 2.244 178.510 176.300 -0.057 0.000 1.069 125 M CA 1.931 57.240 55.300 0.016 0.000 1.110 125 M CB -0.143 32.438 32.600 -0.032 0.000 1.328 125 M HN 0.214 nan 8.290 nan 0.000 0.405 126 L N -1.081 120.045 121.223 -0.160 0.000 2.046 126 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 126 L C 2.564 179.409 176.870 -0.041 0.000 1.077 126 L CA 1.509 56.264 54.840 -0.142 0.000 0.747 126 L CB -1.068 40.728 42.059 -0.439 0.000 0.896 126 L HN 0.392 nan 8.230 nan 0.000 0.432 127 Y N 0.236 120.355 120.300 -0.300 0.000 2.181 127 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 127 Y C 2.199 177.924 175.900 -0.292 0.000 1.146 127 Y CA 1.495 59.382 58.100 -0.355 0.000 1.164 127 Y CB -0.395 37.714 38.460 -0.586 0.000 0.982 127 Y HN -0.019 nan 8.280 nan 0.000 0.515 128 F N 0.160 120.000 119.950 -0.183 0.000 2.293 128 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 128 F C 2.548 178.180 175.800 -0.280 0.000 1.089 128 F CA 1.138 58.965 58.000 -0.288 0.000 1.377 128 F CB -0.237 38.656 39.000 -0.179 0.000 1.051 128 F HN -0.076 nan 8.300 nan 0.000 0.511 129 K N 0.387 120.729 120.400 -0.097 0.000 2.025 129 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 129 K C -0.224 176.096 176.600 -0.468 0.000 1.049 129 K CA 1.252 57.341 56.287 -0.329 0.000 0.933 129 K CB -0.208 31.990 32.500 -0.503 0.000 0.714 129 K HN 0.202 nan 8.250 nan 0.000 0.438 130 Y N 1.627 121.883 120.300 -0.074 0.000 2.880 130 Y HA 0.197 4.747 4.550 -0.000 0.000 0.329 130 Y C -0.328 175.474 175.900 -0.164 0.000 1.156 130 Y CA -1.072 56.983 58.100 -0.076 0.000 1.348 130 Y CB 0.257 38.714 38.460 -0.004 0.000 1.280 130 Y HN 0.004 nan 8.280 nan 0.000 0.516 131 N N 3.654 122.308 118.700 -0.076 0.000 2.421 131 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 131 N C 0.920 176.413 175.510 -0.027 0.000 1.173 131 N CA 0.231 53.209 53.050 -0.121 0.000 0.960 131 N CB 0.342 38.775 38.487 -0.090 0.000 1.273 131 N HN 0.521 nan 8.380 nan 0.000 0.497 132 I N 1.360 121.903 120.570 -0.046 0.000 2.286 132 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 132 I C 1.967 178.195 176.117 0.184 0.000 1.115 132 I CA 0.775 62.059 61.300 -0.027 0.000 1.392 132 I CB -1.241 36.569 38.000 -0.317 0.000 1.065 132 I HN 0.398 nan 8.210 nan 0.000 0.418 133 S N 0.389 116.307 115.700 0.364 0.000 2.370 133 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 133 S C 1.958 176.694 174.600 0.227 0.000 1.033 133 S CA 1.619 60.078 58.200 0.431 0.000 1.011 133 S CB -0.296 63.122 63.200 0.364 0.000 0.852 133 S HN 0.519 nan 8.310 nan 0.000 0.457 134 E N 0.696 120.977 120.200 0.136 0.000 2.106 134 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 134 E C 1.909 178.556 176.600 0.079 0.000 0.984 134 E CA 0.825 57.278 56.400 0.089 0.000 0.806 134 E CB -0.138 29.590 29.700 0.047 0.000 0.750 134 E HN 0.507 nan 8.360 nan 0.000 0.458 135 I N 0.853 121.465 120.570 0.070 0.000 2.226 135 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 135 I C 2.312 178.467 176.117 0.064 0.000 1.100 135 I CA 0.838 62.167 61.300 0.049 0.000 1.374 135 I CB -0.191 37.820 38.000 0.018 0.000 1.057 135 I HN 0.207 nan 8.210 nan 0.000 0.413 136 L N 0.335 121.607 121.223 0.082 0.000 2.056 136 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 136 L C 2.865 179.823 176.870 0.147 0.000 1.078 136 L CA 1.638 56.528 54.840 0.082 0.000 0.749 136 L CB -0.758 41.330 42.059 0.048 0.000 0.901 136 L HN 0.354 nan 8.230 nan 0.000 0.433 137 S N -0.400 115.375 115.700 0.124 0.000 2.382 137 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 137 S C 1.647 176.298 174.600 0.086 0.000 1.027 137 S CA 1.141 59.403 58.200 0.103 0.000 0.991 137 S CB -0.426 62.836 63.200 0.103 0.000 0.823 137 S HN 0.472 nan 8.310 nan 0.000 0.469 138 E N 0.962 121.213 120.200 0.084 0.000 2.418 138 E HA 0.074 4.424 4.350 -0.000 0.000 0.197 138 E C 1.065 177.711 176.600 0.077 0.000 1.026 138 E CA 0.732 57.172 56.400 0.067 0.000 0.862 138 E CB -0.042 29.691 29.700 0.054 0.000 0.799 138 E HN 0.528 nan 8.360 nan 0.000 0.518 139 S N -1.009 114.768 115.700 0.129 0.000 2.557 139 S HA 0.208 4.678 4.470 -0.000 0.000 0.223 139 S C 1.172 175.799 174.600 0.044 0.000 0.969 139 S CA 0.384 58.686 58.200 0.171 0.000 0.927 139 S CB 1.176 64.592 63.200 0.359 0.000 0.806 139 S HN 0.476 nan 8.310 nan 0.000 0.489 140 G N 1.064 109.867 108.800 0.005 0.000 2.217 140 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 140 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 140 G C -0.044 174.750 174.900 -0.176 0.000 0.990 140 G CA -0.363 44.677 45.100 -0.100 0.000 0.627 140 G HN 0.547 nan 8.290 nan 0.000 0.522 141 Y N 2.022 122.226 120.300 -0.161 0.000 2.603 141 Y HA 0.548 5.098 4.550 -0.000 0.000 0.341 141 Y C 1.437 177.111 175.900 -0.377 0.000 1.272 141 Y CA -0.220 57.547 58.100 -0.555 0.000 1.891 141 Y CB -0.347 37.761 38.460 -0.586 0.000 1.910 141 Y HN 0.219 nan 8.280 nan 0.000 0.432 142 L N 4.445 125.629 121.223 -0.064 0.000 2.421 142 L HA 0.381 4.720 4.340 -0.000 0.000 0.263 142 L C -1.908 175.041 176.870 0.131 0.000 1.122 142 L CA -2.307 52.579 54.840 0.076 0.000 0.804 142 L CB 0.758 42.886 42.059 0.115 0.000 1.150 142 L HN 0.211 nan 8.230 nan 0.000 0.457 143 P HA 0.077 nan 4.420 nan 0.000 0.276 143 P C -0.882 176.555 177.300 0.229 0.000 1.235 143 P CA -0.042 63.230 63.100 0.287 0.000 0.772 143 P CB 1.530 33.456 31.700 0.376 0.000 0.871 144 S N 2.317 118.157 115.700 0.233 0.000 2.543 144 S HA 0.230 4.700 4.470 -0.000 0.000 0.273 144 S C 0.357 175.037 174.600 0.133 0.000 1.152 144 S CA -0.754 57.545 58.200 0.165 0.000 0.910 144 S CB 0.509 63.799 63.200 0.151 0.000 1.105 144 S HN 0.390 nan 8.310 nan 0.000 0.465 145 N N 1.789 120.545 118.700 0.093 0.000 2.461 145 N HA 0.046 4.785 4.740 -0.000 0.000 0.188 145 N C 0.551 176.086 175.510 0.041 0.000 1.134 145 N CA 0.466 53.559 53.050 0.071 0.000 0.878 145 N CB 0.291 38.814 38.487 0.060 0.000 0.972 145 N HN 0.507 nan 8.380 nan 0.000 0.456 146 T N -0.410 114.160 114.554 0.026 0.000 3.125 146 T HA 0.202 4.552 4.350 -0.000 0.000 0.252 146 T C 0.806 175.474 174.700 -0.054 0.000 0.981 146 T CA -0.284 61.811 62.100 -0.009 0.000 1.069 146 T CB 0.142 69.002 68.868 -0.013 0.000 1.091 146 T HN 0.153 nan 8.240 nan 0.000 0.460 147 A N 2.238 125.008 122.820 -0.083 0.000 2.561 147 A HA 0.287 4.607 4.320 -0.000 0.000 0.234 147 A C 0.029 177.435 177.584 -0.297 0.000 1.055 147 A CA 0.439 52.316 52.037 -0.267 0.000 0.756 147 A CB 0.089 18.861 19.000 -0.380 0.000 0.986 147 A HN 0.263 nan 8.150 nan 0.000 0.505 148 E N 1.679 121.633 120.200 -0.409 0.000 2.402 148 E HA 0.328 4.677 4.350 -0.000 0.000 0.244 148 E C -1.435 175.000 176.600 -0.274 0.000 0.945 148 E CA -0.025 56.237 56.400 -0.229 0.000 0.774 148 E CB 0.932 30.562 29.700 -0.116 0.000 1.296 148 E HN 0.588 nan 8.360 nan 0.000 0.414 149 Y N 0.681 120.997 120.300 0.027 0.000 2.334 149 Y HA 0.304 4.854 4.550 -0.000 0.000 0.325 149 Y C 1.057 177.004 175.900 0.079 0.000 1.308 149 Y CA -0.572 57.578 58.100 0.083 0.000 1.389 149 Y CB 0.907 39.502 38.460 0.225 0.000 1.328 149 Y HN -0.008 nan 8.280 nan 0.000 0.532 150 K N 0.387 120.965 120.400 0.297 0.000 2.227 150 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 150 K C 0.470 177.143 176.600 0.122 0.000 1.041 150 K CA -0.371 56.014 56.287 0.164 0.000 0.905 150 K CB 1.529 34.111 32.500 0.136 0.000 1.068 150 K HN 0.446 nan 8.250 nan 0.000 0.470 151 V N 2.733 122.678 119.914 0.052 0.000 2.392 151 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 151 V C 1.724 177.801 176.094 -0.028 0.000 1.059 151 V CA 1.757 64.053 62.300 -0.005 0.000 1.051 151 V CB -0.563 31.255 31.823 -0.009 0.000 0.658 151 V HN 0.786 nan 8.190 nan 0.000 0.455 152 E N 0.328 120.529 120.200 0.001 0.000 2.268 152 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 152 E C 2.268 178.865 176.600 -0.004 0.000 0.995 152 E CA 0.991 57.388 56.400 -0.006 0.000 0.836 152 E CB -0.304 29.403 29.700 0.010 0.000 0.763 152 E HN 0.680 nan 8.360 nan 0.000 0.491 153 G N 1.079 109.901 108.800 0.036 0.000 2.411 153 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.213 153 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.213 153 G C 1.581 176.372 174.900 -0.181 0.000 1.166 153 G CA 0.047 45.203 45.100 0.093 0.000 0.802 153 G HN 0.078 nan 8.290 nan 0.000 0.533 154 I N 0.700 121.023 120.570 -0.411 0.000 2.202 154 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 154 I C 2.856 178.749 176.117 -0.374 0.000 1.091 154 I CA 1.097 61.970 61.300 -0.712 0.000 1.368 154 I CB -0.195 37.485 38.000 -0.534 0.000 1.058 154 I HN 0.144 nan 8.210 nan 0.000 0.410 155 M N -0.418 119.051 119.600 -0.220 0.000 2.296 155 M HA -0.154 4.326 4.480 -0.000 0.000 0.265 155 M C 2.480 178.704 176.300 -0.127 0.000 1.064 155 M CA 1.220 56.427 55.300 -0.155 0.000 1.109 155 M CB -0.411 32.124 32.600 -0.109 0.000 1.396 155 M HN 0.203 nan 8.290 nan 0.000 0.430 156 S N 0.530 116.164 115.700 -0.109 0.000 2.371 156 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 156 S C 1.995 176.556 174.600 -0.065 0.000 1.029 156 S CA 1.186 59.348 58.200 -0.064 0.000 0.978 156 S CB -0.027 63.160 63.200 -0.021 0.000 0.833 156 S HN 0.481 nan 8.310 nan 0.000 0.466 157 A N 1.747 124.508 122.820 -0.098 0.000 1.858 157 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 157 A C 2.093 179.630 177.584 -0.078 0.000 1.190 157 A CA 1.562 53.558 52.037 -0.068 0.000 0.617 157 A CB -0.889 18.048 19.000 -0.105 0.000 0.827 157 A HN 0.614 nan 8.150 nan 0.000 0.443 158 I N -0.483 120.013 120.570 -0.124 0.000 2.264 158 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 158 I C 2.750 178.809 176.117 -0.098 0.000 1.111 158 I CA 1.799 63.031 61.300 -0.114 0.000 1.382 158 I CB -0.374 37.535 38.000 -0.153 0.000 1.060 158 I HN 0.463 nan 8.210 nan 0.000 0.418 159 Q N 1.704 121.446 119.800 -0.095 0.000 2.030 159 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 159 Q C 2.254 178.219 176.000 -0.059 0.000 0.986 159 Q CA 2.842 58.595 55.803 -0.082 0.000 0.843 159 Q CB -0.477 28.218 28.738 -0.072 0.000 0.904 159 Q HN 0.566 nan 8.270 nan 0.000 0.420 160 S N -1.064 114.611 115.700 -0.042 0.000 2.515 160 S HA 0.122 4.592 4.470 -0.000 0.000 0.231 160 S C 1.803 176.394 174.600 -0.016 0.000 0.987 160 S CA 0.632 58.818 58.200 -0.024 0.000 0.936 160 S CB -0.159 63.035 63.200 -0.010 0.000 0.766 160 S HN 0.484 nan 8.310 nan 0.000 0.528 161 A N 1.653 124.460 122.820 -0.021 0.000 1.924 161 A HA 0.467 4.787 4.320 -0.000 0.000 0.211 161 A C 2.076 179.663 177.584 0.004 0.000 1.198 161 A CA 0.497 52.532 52.037 -0.003 0.000 0.657 161 A CB -0.377 18.622 19.000 -0.000 0.000 0.852 161 A HN 0.494 nan 8.150 nan 0.000 0.454 162 L N -2.069 119.135 121.223 -0.032 0.000 2.513 162 L HA 0.126 4.466 4.340 -0.000 0.000 0.222 162 L C 0.664 177.487 176.870 -0.078 0.000 1.096 162 L CA -0.094 54.712 54.840 -0.057 0.000 0.857 162 L CB 0.061 42.027 42.059 -0.154 0.000 1.026 162 L HN 0.252 nan 8.230 nan 0.000 0.469 163 R N -0.553 119.907 120.500 -0.067 0.000 3.989 163 R HA -0.126 4.214 4.340 -0.000 0.000 0.377 163 R C -0.314 175.928 176.300 -0.095 0.000 1.158 163 R CA 1.017 57.078 56.100 -0.064 0.000 1.035 163 R CB -2.800 27.474 30.300 -0.043 0.000 1.557 163 R HN 0.392 nan 8.270 nan 0.000 0.551 164 V N -4.006 115.829 119.914 -0.132 0.000 2.876 164 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 164 V C 0.347 176.346 176.094 -0.158 0.000 1.085 164 V CA -0.850 61.353 62.300 -0.161 0.000 0.945 164 V CB 2.593 34.274 31.823 -0.237 0.000 1.017 164 V HN 0.057 nan 8.190 nan 0.000 0.428 165 T N 5.801 120.269 114.554 -0.143 0.000 2.749 165 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 165 T C -2.213 172.399 174.700 -0.146 0.000 0.936 165 T CA -0.428 61.595 62.100 -0.128 0.000 1.060 165 T CB 1.026 69.835 68.868 -0.098 0.000 0.904 165 T HN 0.838 nan 8.240 nan 0.000 0.500 166 P HA 0.409 nan 4.420 nan 0.000 0.278 166 P C -0.965 176.267 177.300 -0.113 0.000 1.266 166 P CA -0.544 62.462 63.100 -0.157 0.000 0.807 166 P CB 0.935 32.526 31.700 -0.180 0.000 1.094 167 V N 1.280 121.136 119.914 -0.097 0.000 2.435 167 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 167 V C 0.337 176.402 176.094 -0.049 0.000 1.030 167 V CA -0.591 61.676 62.300 -0.054 0.000 0.881 167 V CB 1.767 33.579 31.823 -0.019 0.000 0.983 167 V HN 0.268 nan 8.190 nan 0.000 0.445 168 V N 5.145 125.039 119.914 -0.033 0.000 2.628 168 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 168 V C -0.343 175.756 176.094 0.008 0.000 1.045 168 V CA -0.938 61.350 62.300 -0.020 0.000 0.905 168 V CB 2.139 33.940 31.823 -0.036 0.000 0.997 168 V HN 0.727 nan 8.190 nan 0.000 0.436 169 K N 2.492 122.908 120.400 0.027 0.000 2.426 169 K HA 0.608 4.928 4.320 -0.000 0.000 0.254 169 K C -1.227 175.396 176.600 0.038 0.000 0.936 169 K CA -0.253 56.057 56.287 0.039 0.000 0.801 169 K CB 1.902 34.438 32.500 0.061 0.000 1.139 169 K HN 0.718 nan 8.250 nan 0.000 0.424 170 c N 1.221 119.837 118.600 0.028 0.000 2.470 170 c HA 0.469 5.039 4.570 -0.000 0.000 0.341 170 c C 0.522 174.629 174.090 0.028 0.000 1.190 170 c CA -0.796 55.546 56.329 0.021 0.000 1.904 170 c CB 1.183 43.698 42.510 0.008 0.000 2.354 170 c HN 0.757 nan 8.230 nan 0.000 0.509 171 K N 1.346 121.762 120.400 0.027 0.000 2.602 171 K HA 0.299 4.619 4.320 -0.000 0.000 0.201 171 K C -0.096 176.519 176.600 0.025 0.000 1.070 171 K CA 0.425 56.730 56.287 0.030 0.000 1.026 171 K CB 0.195 32.716 32.500 0.034 0.000 1.534 171 K HN 0.828 nan 8.250 nan 0.000 0.560 172 S N 3.425 119.138 115.700 0.022 0.000 3.488 172 S HA -0.191 4.279 4.470 -0.000 0.000 0.492 172 S C -0.292 174.318 174.600 0.016 0.000 0.779 172 S CA 1.248 59.460 58.200 0.019 0.000 1.378 172 S CB -1.481 61.731 63.200 0.020 0.000 0.924 172 S HN 1.088 nan 8.310 nan 0.000 0.719 173 D N 0.327 120.734 120.400 0.013 0.000 2.705 173 D HA 0.002 4.642 4.640 -0.000 0.000 0.240 173 D C -0.377 175.928 176.300 0.009 0.000 1.137 173 D CA 2.124 56.130 54.000 0.011 0.000 0.677 173 D CB -1.293 39.514 40.800 0.011 0.000 1.049 173 D HN 1.898 nan 8.370 nan 0.000 0.427 174 A N 0.235 123.055 122.820 0.000 0.000 2.521 174 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 174 A C -0.401 177.162 177.584 -0.035 0.000 1.044 174 A CA -0.381 51.647 52.037 -0.015 0.000 0.911 174 A CB 1.022 20.034 19.000 0.019 0.000 1.376 174 A HN 0.481 nan 8.150 nan 0.000 0.392 175 V N 3.163 123.007 119.914 -0.117 0.000 2.434 175 V HA 0.039 4.159 4.120 -0.000 0.000 0.281 175 V C 1.350 177.428 176.094 -0.026 0.000 1.005 175 V CA 1.479 63.711 62.300 -0.113 0.000 1.089 175 V CB 0.639 32.311 31.823 -0.252 0.000 0.978 175 V HN 1.083 nan 8.190 nan 0.000 0.474 176 E N 3.796 124.033 120.200 0.062 0.000 2.244 176 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 176 E C 0.764 177.471 176.600 0.178 0.000 0.939 176 E CA 0.066 56.536 56.400 0.117 0.000 0.884 176 E CB 0.601 30.345 29.700 0.072 0.000 0.850 176 E HN 0.772 nan 8.360 nan 0.000 0.481 177 Q N 0.635 120.531 119.800 0.160 0.000 2.315 177 Q HA 0.430 4.770 4.340 -0.000 0.000 0.273 177 Q C -1.981 174.079 176.000 0.099 0.000 1.053 177 Q CA -0.701 55.197 55.803 0.158 0.000 0.817 177 Q CB 2.561 31.363 28.738 0.106 0.000 1.326 177 Q HN 0.022 nan 8.270 nan 0.000 0.423 178 V N 3.501 123.431 119.914 0.025 0.000 2.540 178 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 178 V C -0.840 175.140 176.094 -0.191 0.000 1.035 178 V CA -0.600 61.619 62.300 -0.135 0.000 0.873 178 V CB 1.899 33.499 31.823 -0.373 0.000 0.992 178 V HN 0.802 nan 8.190 nan 0.000 0.428 179 Q N 4.411 124.117 119.800 -0.157 0.000 2.337 179 Q HA 0.662 5.002 4.340 -0.000 0.000 0.266 179 Q C -1.335 174.557 176.000 -0.180 0.000 1.023 179 Q CA -0.638 55.068 55.803 -0.163 0.000 0.829 179 Q CB 2.666 31.355 28.738 -0.081 0.000 1.306 179 Q HN 0.487 nan 8.270 nan 0.000 0.449 180 I N 1.479 121.932 120.570 -0.196 0.000 2.545 180 I HA 0.392 4.561 4.170 -0.000 0.000 0.292 180 I C -0.561 175.399 176.117 -0.260 0.000 1.040 180 I CA -0.695 60.431 61.300 -0.290 0.000 1.068 180 I CB 1.596 39.379 38.000 -0.362 0.000 1.251 180 I HN 0.703 nan 8.210 nan 0.000 0.424 181 c N 5.683 124.066 118.600 -0.362 0.000 2.391 181 c HA 0.743 5.313 4.570 -0.000 0.000 0.339 181 c C -0.284 173.560 174.090 -0.408 0.000 1.205 181 c CA -0.437 55.800 56.329 -0.152 0.000 1.937 181 c CB 0.951 43.410 42.510 -0.084 0.000 2.341 181 c HN 0.524 nan 8.230 nan 0.000 0.516 182 F N 1.111 121.165 119.950 0.173 0.000 2.576 182 F HA 0.420 4.947 4.527 -0.000 0.000 0.313 182 F C 0.232 176.218 175.800 0.309 0.000 1.078 182 F CA -0.842 57.260 58.000 0.170 0.000 0.921 182 F CB 1.081 40.168 39.000 0.145 0.000 1.232 182 F HN 0.612 nan 8.300 nan 0.000 0.459 183 D N 0.495 121.132 120.400 0.394 0.000 2.414 183 D HA 0.158 4.798 4.640 -0.000 0.000 0.251 183 D C 0.378 176.910 176.300 0.388 0.000 1.252 183 D CA -0.505 53.684 54.000 0.315 0.000 0.999 183 D CB 0.633 41.538 40.800 0.174 0.000 1.093 183 D HN 0.526 nan 8.370 nan 0.000 0.515 184 K N -1.523 119.018 120.400 0.235 0.000 2.574 184 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 184 K C 0.900 177.654 176.600 0.256 0.000 1.035 184 K CA 1.142 57.569 56.287 0.233 0.000 0.982 184 K CB -0.337 32.151 32.500 -0.019 0.000 0.795 184 K HN 0.641 nan 8.250 nan 0.000 0.491 185 T N -1.913 112.772 114.554 0.219 0.000 3.214 185 T HA 0.279 4.629 4.350 -0.000 0.000 0.264 185 T C 0.643 175.457 174.700 0.190 0.000 1.012 185 T CA -0.453 61.751 62.100 0.174 0.000 0.901 185 T CB -0.285 68.656 68.868 0.121 0.000 1.070 185 T HN 0.181 nan 8.240 nan 0.000 0.561 186 L N -0.780 120.596 121.223 0.254 0.000 4.429 186 L HA -0.208 4.132 4.340 -0.000 0.000 0.422 186 L C 0.026 177.099 176.870 0.338 0.000 1.149 186 L CA 0.538 55.506 54.840 0.214 0.000 0.972 186 L CB -1.998 40.100 42.059 0.065 0.000 2.059 186 L HN 0.537 nan 8.230 nan 0.000 0.870 187 Q N 0.623 120.613 119.800 0.316 0.000 2.256 187 Q HA 0.535 4.875 4.340 -0.000 0.000 0.254 187 Q C 0.181 176.301 176.000 0.199 0.000 0.916 187 Q CA -0.767 55.189 55.803 0.255 0.000 0.932 187 Q CB 1.971 30.797 28.738 0.147 0.000 1.207 187 Q HN 0.223 nan 8.270 nan 0.000 0.426 188 L N 3.165 124.407 121.223 0.032 0.000 2.543 188 L HA -0.133 4.207 4.340 -0.000 0.000 0.285 188 L C 0.464 177.197 176.870 -0.227 0.000 1.236 188 L CA 0.865 55.481 54.840 -0.375 0.000 0.871 188 L CB -0.120 41.689 42.059 -0.416 0.000 1.121 188 L HN 0.690 nan 8.230 nan 0.000 0.501 189 Q N 1.536 121.158 119.800 -0.296 0.000 2.626 189 Q HA 0.471 4.811 4.340 -0.000 0.000 0.300 189 Q C -1.495 174.362 176.000 -0.238 0.000 0.988 189 Q CA -1.152 54.538 55.803 -0.189 0.000 0.761 189 Q CB 1.628 30.300 28.738 -0.110 0.000 1.494 189 Q HN 0.311 nan 8.270 nan 0.000 0.439 190 E N 0.399 120.481 120.200 -0.196 0.000 2.366 190 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 190 E C -0.502 175.945 176.600 -0.255 0.000 1.051 190 E CA -0.224 56.058 56.400 -0.197 0.000 0.884 190 E CB 1.232 30.844 29.700 -0.147 0.000 1.006 190 E HN 0.552 nan 8.360 nan 0.000 0.417 191 c N 3.580 122.044 118.600 -0.227 0.000 2.422 191 c HA 0.354 4.924 4.570 -0.000 0.000 0.364 191 c C -1.650 172.322 174.090 -0.197 0.000 1.251 191 c CA -1.116 55.063 56.329 -0.249 0.000 2.441 191 c CB 0.098 42.540 42.510 -0.113 0.000 2.393 191 c HN 0.617 nan 8.230 nan 0.000 0.606 192 P HA 0.038 nan 4.420 nan 0.000 0.269 192 P C -0.397 176.891 177.300 -0.019 0.000 1.209 192 P CA 0.353 63.414 63.100 -0.066 0.000 0.776 192 P CB 0.415 32.137 31.700 0.037 0.000 0.876 193 S N 1.386 117.078 115.700 -0.012 0.000 2.596 193 S HA 0.111 4.581 4.470 -0.000 0.000 0.298 193 S C -0.184 174.428 174.600 0.019 0.000 1.255 193 S CA 0.351 58.549 58.200 -0.003 0.000 1.083 193 S CB -0.962 62.237 63.200 -0.001 0.000 0.837 193 S HN 0.497 nan 8.310 nan 0.000 0.499 194 T N 4.538 119.101 114.554 0.015 0.000 2.886 194 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 194 T C -0.201 174.511 174.700 0.020 0.000 1.012 194 T CA -0.456 61.662 62.100 0.030 0.000 0.982 194 T CB 1.644 70.535 68.868 0.039 0.000 1.018 194 T HN 0.838 nan 8.240 nan 0.000 0.451 195 A N 2.505 125.340 122.820 0.025 0.000 2.425 195 A HA 0.582 4.902 4.320 -0.000 0.000 0.249 195 A C 0.687 178.281 177.584 0.017 0.000 1.084 195 A CA -0.390 51.658 52.037 0.019 0.000 0.781 195 A CB -0.004 19.009 19.000 0.023 0.000 1.019 195 A HN 0.773 nan 8.150 nan 0.000 0.490 196 S N 0.499 116.206 115.700 0.010 0.000 2.568 196 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 196 S C 1.318 175.927 174.600 0.014 0.000 1.338 196 S CA 0.508 58.713 58.200 0.008 0.000 1.045 196 S CB 0.604 63.805 63.200 0.002 0.000 0.873 196 S HN 1.034 nan 8.310 nan 0.000 0.516 197 T N -2.675 111.888 114.554 0.015 0.000 3.087 197 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 197 T C 0.211 174.921 174.700 0.016 0.000 0.956 197 T CA -0.264 61.848 62.100 0.019 0.000 0.894 197 T CB -0.445 68.439 68.868 0.027 0.000 1.160 197 T HN 0.497 nan 8.240 nan 0.000 0.532 198 c N 4.079 122.685 118.600 0.010 0.000 2.366 198 c HA 0.760 5.330 4.570 -0.000 0.000 0.345 198 c C -1.514 172.580 174.090 0.007 0.000 1.209 198 c CA -1.474 54.859 56.329 0.007 0.000 2.050 198 c CB 1.325 43.835 42.510 -0.001 0.000 2.359 198 c HN 0.469 nan 8.230 nan 0.000 0.527 199 P HA 0.186 nan 4.420 nan 0.000 0.277 199 P C 0.463 177.768 177.300 0.010 0.000 1.276 199 P CA -0.077 63.028 63.100 0.009 0.000 0.788 199 P CB 0.472 32.178 31.700 0.009 0.000 1.114 200 S N -1.046 114.661 115.700 0.010 0.000 2.370 200 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 200 S C 1.061 175.673 174.600 0.021 0.000 1.033 200 S CA 1.010 59.218 58.200 0.013 0.000 1.011 200 S CB -0.460 62.746 63.200 0.011 0.000 0.852 200 S HN 0.321 nan 8.310 nan 0.000 0.457 201 L N 1.800 123.034 121.223 0.019 0.000 2.346 201 L HA 0.626 4.966 4.340 -0.000 0.000 0.276 201 L C -0.572 176.315 176.870 0.028 0.000 1.006 201 L CA -0.841 54.016 54.840 0.029 0.000 0.817 201 L CB 1.915 43.982 42.059 0.012 0.000 1.272 201 L HN 0.027 nan 8.230 nan 0.000 0.421 202 V N -0.505 119.440 119.914 0.051 0.000 3.074 202 V HA 0.880 5.000 4.120 -0.000 0.000 0.314 202 V C -0.207 175.934 176.094 0.078 0.000 1.117 202 V CA -0.653 61.669 62.300 0.037 0.000 1.014 202 V CB 1.841 33.666 31.823 0.004 0.000 1.057 202 V HN 0.811 nan 8.190 nan 0.000 0.438 203 S N 1.159 116.882 115.700 0.038 0.000 2.638 203 S HA 0.818 5.288 4.470 -0.000 0.000 0.302 203 S C -0.751 173.819 174.600 -0.051 0.000 1.096 203 S CA -0.867 57.377 58.200 0.072 0.000 0.953 203 S CB 1.704 64.935 63.200 0.052 0.000 1.107 203 S HN 0.850 nan 8.310 nan 0.000 0.503 204 L N 1.983 123.194 121.223 -0.020 0.000 2.502 204 L HA 0.414 4.754 4.340 -0.000 0.000 0.247 204 L C -2.415 174.578 176.870 0.205 0.000 1.180 204 L CA -2.021 52.666 54.840 -0.255 0.000 0.956 204 L CB 1.156 42.922 42.059 -0.489 0.000 1.282 204 L HN 0.489 nan 8.230 nan 0.000 0.470 205 P HA 0.026 nan 4.420 nan 0.000 0.268 205 P C -0.192 177.322 177.300 0.357 0.000 1.208 205 P CA 0.135 63.404 63.100 0.282 0.000 0.777 205 P CB 1.039 32.859 31.700 0.200 0.000 0.875 206 I N -1.153 119.530 120.570 0.188 0.000 2.577 206 I HA 0.391 4.561 4.170 -0.000 0.000 0.300 206 I C 0.975 177.108 176.117 0.027 0.000 0.990 206 I CA -0.869 60.489 61.300 0.098 0.000 1.283 206 I CB 1.205 39.252 38.000 0.079 0.000 1.411 206 I HN 0.168 nan 8.210 nan 0.000 0.515 207 K N 2.803 123.177 120.400 -0.044 0.000 2.878 207 K HA 0.200 4.520 4.320 -0.000 0.000 0.204 207 K C 0.321 176.913 176.600 -0.014 0.000 1.093 207 K CA 0.194 56.458 56.287 -0.038 0.000 1.250 207 K CB -0.280 32.171 32.500 -0.081 0.000 1.692 207 K HN 0.992 nan 8.250 nan 0.000 0.470 208 N N 0.000 118.685 118.700 -0.024 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 208 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 208 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667