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 1n0f_1_A DATA FIRST_RESID 22 DATA SEQUENCE FQGHMLLGTF NITLDAKNRI SLPAKLRAFF EGSIVINRGF ENCLEVRKPQ DATA SEQUENCE DFQKYFEQFN SFPSTQKDTR TLKRLIFANA NFVDVDTAGR VLIPNNLIND DATA SEQUENCE AKLDKEIVLI GQFDHLEIWD KKLYEDYLAN SESLETVAER M 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 22 F HA 0.000 nan 4.527 nan 0.000 0.279 22 F C 0.000 175.868 175.800 0.113 0.000 0.967 22 F CA 0.000 58.104 58.000 0.174 0.000 1.383 22 F CB 0.000 39.048 39.000 0.081 0.000 1.145 23 Q N 0.050 120.001 119.800 0.251 0.000 2.424 23 Q HA 0.263 4.603 4.340 -0.000 0.000 0.204 23 Q C 2.185 178.255 176.000 0.117 0.000 0.933 23 Q CA 1.163 57.049 55.803 0.138 0.000 0.929 23 Q CB -0.123 28.674 28.738 0.097 0.000 1.037 23 Q HN 0.368 nan 8.270 nan 0.000 0.511 24 G N -1.262 107.579 108.800 0.069 0.000 2.985 24 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.209 24 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.209 24 G C 0.791 175.524 174.900 -0.278 0.000 1.165 24 G CA 0.109 45.139 45.100 -0.118 0.000 0.776 24 G HN 0.342 nan 8.290 nan 0.000 0.541 25 H N -1.015 118.144 119.070 0.148 0.000 3.170 25 H HA 0.346 4.902 4.556 -0.000 0.000 0.264 25 H C 0.079 175.467 175.328 0.101 0.000 1.113 25 H CA 0.045 56.182 56.048 0.148 0.000 1.194 25 H CB 0.980 30.789 29.762 0.077 0.000 1.553 25 H HN 0.276 nan 8.280 nan 0.000 0.538 26 M N 1.592 121.209 119.600 0.028 0.000 2.204 26 M HA 0.310 4.790 4.480 -0.000 0.000 0.293 26 M C -1.135 174.888 176.300 -0.461 0.000 0.994 26 M CA -0.373 54.632 55.300 -0.492 0.000 0.925 26 M CB 3.084 35.414 32.600 -0.451 0.000 1.577 26 M HN -0.110 nan 8.290 nan 0.000 0.439 27 L N 5.556 126.398 121.223 -0.637 0.000 2.270 27 L HA 0.585 4.925 4.340 -0.000 0.000 0.286 27 L C -1.048 175.696 176.870 -0.210 0.000 1.059 27 L CA -0.219 54.318 54.840 -0.505 0.000 0.839 27 L CB 0.255 41.907 42.059 -0.679 0.000 1.221 27 L HN 0.598 nan 8.230 nan 0.000 0.431 28 L N 2.730 123.910 121.223 -0.072 0.000 2.354 28 L HA 0.974 5.314 4.340 -0.000 0.000 0.264 28 L C 0.394 177.337 176.870 0.121 0.000 1.008 28 L CA -0.843 54.014 54.840 0.027 0.000 0.819 28 L CB 2.065 44.140 42.059 0.026 0.000 1.339 28 L HN 0.674 nan 8.230 nan 0.000 0.420 29 G N 0.518 109.359 108.800 0.069 0.000 2.541 29 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 29 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 29 G C -0.953 173.912 174.900 -0.058 0.000 1.286 29 G CA -0.820 44.259 45.100 -0.036 0.000 0.894 29 G HN 0.556 nan 8.290 nan 0.000 0.575 30 T N 0.431 114.750 114.554 -0.391 0.000 2.841 30 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 30 T C -0.911 173.383 174.700 -0.677 0.000 1.000 30 T CA -0.132 61.796 62.100 -0.287 0.000 0.977 30 T CB 1.051 69.824 68.868 -0.158 0.000 0.979 30 T HN 0.603 nan 8.240 nan 0.000 0.446 31 F N 1.838 121.762 119.950 -0.044 0.000 2.557 31 F HA 0.416 4.943 4.527 0.000 0.000 0.316 31 F C 0.399 176.185 175.800 -0.024 0.000 1.141 31 F CA -1.132 56.854 58.000 -0.023 0.000 0.922 31 F CB 1.619 40.610 39.000 -0.014 0.000 1.194 31 F HN 0.325 nan 8.300 nan 0.000 0.443 32 N N 4.971 123.745 118.700 0.124 0.000 2.434 32 N HA 0.652 5.392 4.740 -0.000 0.000 0.272 32 N C -0.751 174.818 175.510 0.098 0.000 1.040 32 N CA -0.091 53.010 53.050 0.085 0.000 0.956 32 N CB 1.845 40.363 38.487 0.051 0.000 1.108 32 N HN 0.724 nan 8.380 nan 0.000 0.481 33 I N -2.009 118.608 120.570 0.079 0.000 3.354 33 I HA 0.575 4.745 4.170 -0.000 0.000 0.316 33 I C -0.784 175.359 176.117 0.044 0.000 1.182 33 I CA -0.721 60.616 61.300 0.062 0.000 0.942 33 I CB 2.283 40.316 38.000 0.055 0.000 1.299 33 I HN 0.076 nan 8.210 nan 0.000 0.473 34 T N 2.690 117.264 114.554 0.032 0.000 2.856 34 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 34 T C -0.566 174.144 174.700 0.016 0.000 1.008 34 T CA -0.489 61.626 62.100 0.026 0.000 0.997 34 T CB 1.859 70.741 68.868 0.023 0.000 0.992 34 T HN 0.470 nan 8.240 nan 0.000 0.454 35 L N 4.458 125.690 121.223 0.015 0.000 2.283 35 L HA 0.272 4.612 4.340 -0.000 0.000 0.287 35 L C 0.277 177.150 176.870 0.005 0.000 1.073 35 L CA -0.644 54.200 54.840 0.006 0.000 0.822 35 L CB 0.306 42.369 42.059 0.008 0.000 1.186 35 L HN 0.796 nan 8.230 nan 0.000 0.436 36 D N 3.701 124.102 120.400 0.000 0.000 2.393 36 D HA 0.024 4.664 4.640 -0.000 0.000 0.246 36 D C 1.052 177.351 176.300 -0.001 0.000 1.275 36 D CA 0.180 54.180 54.000 0.001 0.000 0.979 36 D CB 0.976 41.776 40.800 -0.001 0.000 1.101 36 D HN 0.479 nan 8.370 nan 0.000 0.505 37 A N 0.256 123.076 122.820 -0.000 0.000 1.978 37 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 37 A C 1.775 179.357 177.584 -0.004 0.000 1.170 37 A CA 1.542 53.578 52.037 -0.001 0.000 0.636 37 A CB -0.636 18.364 19.000 -0.000 0.000 0.810 37 A HN 0.619 nan 8.150 nan 0.000 0.448 38 K N -0.566 119.830 120.400 -0.006 0.000 2.469 38 K HA 0.175 4.495 4.320 -0.000 0.000 0.201 38 K C -0.221 176.372 176.600 -0.012 0.000 1.028 38 K CA 0.213 56.495 56.287 -0.009 0.000 1.170 38 K CB -0.251 32.243 32.500 -0.009 0.000 0.874 38 K HN 0.629 nan 8.250 nan 0.000 0.507 39 N N 1.217 119.910 118.700 -0.011 0.000 2.747 39 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 39 N C -1.000 174.497 175.510 -0.021 0.000 1.107 39 N CA 0.237 53.277 53.050 -0.015 0.000 0.707 39 N CB -0.560 37.916 38.487 -0.018 0.000 1.054 39 N HN 0.195 nan 8.380 nan 0.000 0.555 40 R N 0.349 120.837 120.500 -0.019 0.000 2.732 40 R HA 0.719 5.059 4.340 -0.000 0.000 0.278 40 R C -0.323 175.964 176.300 -0.023 0.000 0.976 40 R CA -0.443 55.642 56.100 -0.025 0.000 0.963 40 R CB 1.881 32.168 30.300 -0.022 0.000 1.150 40 R HN 0.095 nan 8.270 nan 0.000 0.478 41 I N 0.468 121.018 120.570 -0.033 0.000 2.509 41 I HA 0.258 4.428 4.170 -0.000 0.000 0.293 41 I C -0.537 175.557 176.117 -0.039 0.000 1.020 41 I CA -0.495 60.785 61.300 -0.033 0.000 1.088 41 I CB 2.362 40.336 38.000 -0.044 0.000 1.267 41 I HN 0.553 nan 8.210 nan 0.000 0.430 42 S N 6.783 122.466 115.700 -0.028 0.000 2.422 42 S HA 0.450 4.920 4.470 -0.000 0.000 0.298 42 S C -0.143 174.431 174.600 -0.044 0.000 1.118 42 S CA -0.596 57.587 58.200 -0.028 0.000 1.083 42 S CB 0.501 63.694 63.200 -0.012 0.000 0.971 42 S HN 0.335 nan 8.310 nan 0.000 0.478 43 L N 5.218 126.409 121.223 -0.054 0.000 2.513 43 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 43 L C -1.511 175.316 176.870 -0.072 0.000 1.187 43 L CA -1.414 53.383 54.840 -0.071 0.000 0.895 43 L CB 0.197 42.236 42.059 -0.034 0.000 1.147 43 L HN 0.437 nan 8.230 nan 0.000 0.483 44 P HA -0.249 nan 4.420 nan 0.000 0.245 44 P C 0.945 178.207 177.300 -0.062 0.000 1.203 44 P CA 1.185 64.201 63.100 -0.140 0.000 0.754 44 P CB 0.198 31.635 31.700 -0.439 0.000 0.896 45 A N -2.035 120.765 122.820 -0.034 0.000 1.693 45 A HA -0.431 3.889 4.320 -0.000 0.000 0.227 45 A C 1.921 179.510 177.584 0.008 0.000 0.457 45 A CA 2.038 54.077 52.037 0.004 0.000 1.106 45 A CB -2.176 16.837 19.000 0.021 0.000 1.453 45 A HN 0.276 nan 8.150 nan 0.000 0.714 46 K N -1.087 119.314 120.400 0.003 0.000 2.002 46 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 46 K C 1.846 178.437 176.600 -0.015 0.000 1.048 46 K CA 1.761 58.063 56.287 0.025 0.000 0.930 46 K CB -0.300 32.257 32.500 0.095 0.000 0.714 46 K HN 0.471 nan 8.250 nan 0.000 0.438 47 L N 1.004 122.164 121.223 -0.105 0.000 2.056 47 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 47 L C 2.349 179.286 176.870 0.112 0.000 1.078 47 L CA 1.475 56.270 54.840 -0.075 0.000 0.749 47 L CB -0.791 41.155 42.059 -0.189 0.000 0.901 47 L HN 0.149 nan 8.230 nan 0.000 0.433 48 R N -0.209 120.354 120.500 0.104 0.000 2.154 48 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 48 R C 2.147 178.537 176.300 0.149 0.000 1.155 48 R CA 1.378 57.580 56.100 0.169 0.000 0.979 48 R CB -0.167 30.180 30.300 0.078 0.000 0.869 48 R HN 0.374 nan 8.270 nan 0.000 0.452 49 A N 0.894 123.760 122.820 0.078 0.000 1.849 49 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 49 A C 1.967 179.551 177.584 -0.000 0.000 1.202 49 A CA 1.621 53.677 52.037 0.031 0.000 0.629 49 A CB -1.095 17.914 19.000 0.016 0.000 0.834 49 A HN 0.530 nan 8.150 nan 0.000 0.447 50 F N -0.243 119.581 119.950 -0.211 0.000 2.063 50 F HA -0.192 4.335 4.527 0.000 0.000 0.297 50 F C 0.378 175.926 175.800 -0.420 0.000 1.099 50 F CA 1.254 59.011 58.000 -0.406 0.000 1.220 50 F CB -0.335 38.282 39.000 -0.640 0.000 0.972 50 F HN 0.129 nan 8.300 nan 0.000 0.487 51 F N 0.992 121.042 119.950 0.167 0.000 2.399 51 F HA 0.271 4.798 4.527 -0.000 0.000 0.342 51 F C 0.913 176.704 175.800 -0.016 0.000 1.106 51 F CA -0.706 57.337 58.000 0.071 0.000 1.196 51 F CB 0.638 39.717 39.000 0.132 0.000 1.163 51 F HN -0.047 nan 8.300 nan 0.000 0.547 52 E N 1.392 121.678 120.200 0.143 0.000 3.365 52 E HA 0.216 4.566 4.350 -0.000 0.000 0.512 52 E C 1.819 178.471 176.600 0.086 0.000 0.257 52 E CA 0.270 56.709 56.400 0.065 0.000 2.955 52 E CB -0.295 29.415 29.700 0.016 0.000 2.314 52 E HN 0.749 nan 8.360 nan 0.000 0.394 53 G N -0.211 108.623 108.800 0.057 0.000 2.430 53 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 53 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 53 G C 0.322 175.252 174.900 0.050 0.000 1.146 53 G CA 0.785 45.911 45.100 0.043 0.000 0.793 53 G HN 0.321 nan 8.290 nan 0.000 0.537 54 S N -0.671 115.076 115.700 0.078 0.000 2.595 54 S HA 0.729 5.199 4.470 -0.000 0.000 0.281 54 S C -0.899 173.773 174.600 0.119 0.000 1.117 54 S CA -0.865 57.388 58.200 0.087 0.000 0.873 54 S CB 2.387 65.653 63.200 0.110 0.000 1.108 54 S HN 0.668 nan 8.310 nan 0.000 0.477 55 I N -1.770 118.838 120.570 0.064 0.000 3.174 55 I HA 0.877 5.047 4.170 -0.000 0.000 0.313 55 I C -1.186 174.886 176.117 -0.074 0.000 1.155 55 I CA -1.276 60.033 61.300 0.016 0.000 0.977 55 I CB 1.490 39.391 38.000 -0.164 0.000 1.248 55 I HN 0.478 nan 8.210 nan 0.000 0.453 56 V N 3.362 123.160 119.914 -0.194 0.000 2.547 56 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 56 V C 0.576 176.492 176.094 -0.297 0.000 1.040 56 V CA -0.131 61.872 62.300 -0.495 0.000 0.913 56 V CB 1.496 32.764 31.823 -0.924 0.000 0.992 56 V HN 0.915 nan 8.190 nan 0.000 0.449 57 I N 3.254 123.650 120.570 -0.291 0.000 3.443 57 I HA 0.193 4.363 4.170 -0.000 0.000 0.277 57 I C 0.947 176.984 176.117 -0.134 0.000 1.169 57 I CA 0.553 61.749 61.300 -0.173 0.000 1.419 57 I CB 0.296 38.208 38.000 -0.146 0.000 1.331 57 I HN 1.109 nan 8.210 nan 0.000 0.458 58 N N 2.214 120.827 118.700 -0.145 0.000 4.626 58 N HA -0.336 4.404 4.740 -0.000 0.000 0.340 58 N C -0.101 175.334 175.510 -0.125 0.000 1.231 58 N CA 0.999 53.991 53.050 -0.097 0.000 3.016 58 N CB -0.289 38.206 38.487 0.014 0.000 0.381 58 N HN 0.513 nan 8.380 nan 0.000 0.881 59 R N 1.356 121.758 120.500 -0.164 0.000 2.357 59 R HA 0.616 4.956 4.340 -0.000 0.000 0.296 59 R C 0.623 176.744 176.300 -0.297 0.000 1.052 59 R CA -0.258 55.713 56.100 -0.216 0.000 0.988 59 R CB 0.801 30.973 30.300 -0.213 0.000 1.025 59 R HN 0.710 nan 8.270 nan 0.000 0.469 60 G N 2.257 110.869 108.800 -0.313 0.000 2.606 60 G HA2 0.412 4.372 3.960 -0.000 0.000 0.262 60 G HA3 0.412 4.372 3.960 -0.000 0.000 0.262 60 G C -1.068 173.571 174.900 -0.435 0.000 1.394 60 G CA -1.035 43.851 45.100 -0.357 0.000 1.044 60 G HN 0.457 nan 8.290 nan 0.000 0.553 61 F N -1.038 118.837 119.950 -0.125 0.000 2.377 61 F HA 0.457 4.984 4.527 -0.000 0.000 0.328 61 F C 0.824 176.513 175.800 -0.184 0.000 1.094 61 F CA -0.119 57.825 58.000 -0.093 0.000 1.093 61 F CB 1.516 40.518 39.000 0.004 0.000 1.214 61 F HN 0.527 nan 8.300 nan 0.000 0.518 62 E N 1.043 121.297 120.200 0.090 0.000 2.637 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.265 62 E C -0.797 175.660 176.600 -0.240 0.000 1.073 62 E CA 0.724 57.129 56.400 0.009 0.000 0.778 62 E CB -1.736 28.021 29.700 0.095 0.000 1.362 62 E HN 0.650 nan 8.360 nan 0.000 0.413 63 N N -2.598 115.955 118.700 -0.245 0.000 2.771 63 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 63 N C 0.437 175.620 175.510 -0.545 0.000 1.069 63 N CA 1.158 54.031 53.050 -0.295 0.000 0.688 63 N CB -1.973 36.429 38.487 -0.142 0.000 0.928 63 N HN 0.620 nan 8.380 nan 0.000 0.551 64 C N -2.742 116.168 119.300 -0.650 0.000 3.730 64 C HA 0.567 5.027 4.460 -0.000 0.000 0.397 64 C C 0.499 175.203 174.990 -0.476 0.000 1.468 64 C CA -0.385 58.117 59.018 -0.859 0.000 1.931 64 C CB -0.295 26.458 27.740 -1.646 0.000 2.773 64 C HN 0.433 nan 8.230 nan 0.000 0.692 65 L N 1.862 122.894 121.223 -0.318 0.000 2.768 65 L HA -0.095 4.245 4.340 -0.000 0.000 0.566 65 L C -0.439 176.348 176.870 -0.139 0.000 1.001 65 L CA 1.043 55.761 54.840 -0.204 0.000 1.287 65 L CB -1.234 40.725 42.059 -0.168 0.000 1.674 65 L HN 0.640 nan 8.230 nan 0.000 0.827 66 E N 2.216 122.357 120.200 -0.099 0.000 2.202 66 E HA 0.792 5.142 4.350 -0.000 0.000 0.272 66 E C -0.698 175.908 176.600 0.011 0.000 0.951 66 E CA -1.045 55.349 56.400 -0.010 0.000 0.813 66 E CB 2.499 32.131 29.700 -0.113 0.000 1.151 66 E HN 0.251 nan 8.360 nan 0.000 0.398 67 V N 2.769 122.736 119.914 0.088 0.000 2.555 67 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 67 V C -0.177 176.059 176.094 0.237 0.000 1.038 67 V CA -0.627 61.702 62.300 0.048 0.000 0.887 67 V CB 1.551 33.320 31.823 -0.091 0.000 0.991 67 V HN 0.616 nan 8.190 nan 0.000 0.434 68 R N 2.501 123.154 120.500 0.255 0.000 2.739 68 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 68 R C -1.159 175.430 176.300 0.481 0.000 1.010 68 R CA -1.111 55.266 56.100 0.462 0.000 0.897 68 R CB 2.587 33.122 30.300 0.392 0.000 1.236 68 R HN 0.544 nan 8.270 nan 0.000 0.466 69 K N 1.873 122.603 120.400 0.549 0.000 2.322 69 K HA 0.105 4.425 4.320 -0.000 0.000 0.283 69 K C -1.813 174.958 176.600 0.285 0.000 1.042 69 K CA -1.505 55.010 56.287 0.379 0.000 0.958 69 K CB 0.855 33.458 32.500 0.173 0.000 0.984 69 K HN 0.189 nan 8.250 nan 0.000 0.473 70 P HA -0.309 nan 4.420 nan 0.000 0.217 70 P C 1.090 178.554 177.300 0.273 0.000 1.158 70 P CA 1.519 64.766 63.100 0.245 0.000 0.887 70 P CB 0.169 32.055 31.700 0.309 0.000 0.792 71 Q N -0.944 118.982 119.800 0.209 0.000 2.291 71 Q HA -0.168 4.171 4.340 -0.000 0.000 0.206 71 Q C 1.282 177.411 176.000 0.216 0.000 0.976 71 Q CA 1.525 57.440 55.803 0.186 0.000 0.875 71 Q CB -1.320 27.490 28.738 0.120 0.000 0.927 71 Q HN 0.348 nan 8.270 nan 0.000 0.450 72 D N 0.318 120.866 120.400 0.247 0.000 2.137 72 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 72 D C 1.665 178.156 176.300 0.318 0.000 0.970 72 D CA 0.456 54.618 54.000 0.272 0.000 0.837 72 D CB -0.419 40.564 40.800 0.305 0.000 0.981 72 D HN 0.195 nan 8.370 nan 0.000 0.475 73 F N 1.961 122.042 119.950 0.217 0.000 2.120 73 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 73 F C 2.499 178.496 175.800 0.329 0.000 1.095 73 F CA 1.652 59.808 58.000 0.259 0.000 1.249 73 F CB -0.115 38.964 39.000 0.130 0.000 0.995 73 F HN -0.137 nan 8.300 nan 0.000 0.480 74 Q N 0.894 120.913 119.800 0.364 0.000 2.061 74 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 74 Q C 2.077 178.222 176.000 0.243 0.000 0.984 74 Q CA 2.260 58.226 55.803 0.273 0.000 0.846 74 Q CB -0.375 28.500 28.738 0.229 0.000 0.902 74 Q HN 0.416 nan 8.270 nan 0.000 0.421 75 K N -1.132 119.400 120.400 0.221 0.000 2.148 75 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 75 K C 2.054 178.772 176.600 0.196 0.000 1.050 75 K CA 1.113 57.512 56.287 0.187 0.000 0.942 75 K CB -0.324 32.280 32.500 0.172 0.000 0.724 75 K HN 0.292 nan 8.250 nan 0.000 0.446 76 Y N 0.910 121.248 120.300 0.063 0.000 2.114 76 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 76 Y C 1.972 177.942 175.900 0.116 0.000 1.143 76 Y CA 1.434 59.552 58.100 0.029 0.000 1.135 76 Y CB -0.680 37.759 38.460 -0.036 0.000 0.980 76 Y HN 0.049 nan 8.280 nan 0.000 0.499 77 F N 1.406 121.352 119.950 -0.006 0.000 2.065 77 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 77 F C 2.168 178.026 175.800 0.097 0.000 1.112 77 F CA 2.458 60.511 58.000 0.088 0.000 1.212 77 F CB -0.733 38.206 39.000 -0.102 0.000 0.975 77 F HN 0.189 nan 8.300 nan 0.000 0.476 78 E N -0.100 120.098 120.200 -0.005 0.000 2.114 78 E HA -0.342 4.008 4.350 -0.000 0.000 0.199 78 E C 2.086 178.509 176.600 -0.294 0.000 1.008 78 E CA 1.877 58.186 56.400 -0.151 0.000 0.810 78 E CB -0.439 29.283 29.700 0.037 0.000 0.739 78 E HN 0.647 nan 8.360 nan 0.000 0.456 79 Q N -0.793 118.840 119.800 -0.279 0.000 2.443 79 Q HA -0.165 4.175 4.340 -0.000 0.000 0.213 79 Q C 1.460 177.108 176.000 -0.586 0.000 0.982 79 Q CA 0.834 56.395 55.803 -0.402 0.000 0.894 79 Q CB -0.035 28.467 28.738 -0.392 0.000 0.947 79 Q HN 0.287 nan 8.270 nan 0.000 0.480 80 F N -0.096 119.610 119.950 -0.407 0.000 2.317 80 F HA 0.036 4.563 4.527 -0.000 0.000 0.290 80 F C 1.783 177.438 175.800 -0.242 0.000 1.075 80 F CA 0.335 58.219 58.000 -0.193 0.000 1.380 80 F CB -0.129 38.739 39.000 -0.220 0.000 1.093 80 F HN -0.031 nan 8.300 nan 0.000 0.524 81 N N 0.022 118.521 118.700 -0.336 0.000 2.503 81 N HA -0.158 4.582 4.740 -0.000 0.000 0.189 81 N C 1.618 177.049 175.510 -0.132 0.000 1.048 81 N CA 1.209 54.126 53.050 -0.221 0.000 0.905 81 N CB -0.313 38.028 38.487 -0.244 0.000 0.951 81 N HN 0.191 nan 8.380 nan 0.000 0.446 82 S N -1.334 114.216 115.700 -0.250 0.000 2.603 82 S HA 0.102 4.572 4.470 -0.000 0.000 0.220 82 S C 0.124 174.536 174.600 -0.314 0.000 0.967 82 S CA -0.222 57.798 58.200 -0.300 0.000 0.920 82 S CB -0.331 62.618 63.200 -0.418 0.000 0.773 82 S HN 0.005 nan 8.310 nan 0.000 0.529 83 F N 2.111 122.038 119.950 -0.038 0.000 2.421 83 F HA 0.483 5.010 4.527 -0.000 0.000 0.337 83 F C -1.174 174.631 175.800 0.009 0.000 1.105 83 F CA -2.346 55.655 58.000 0.001 0.000 1.049 83 F CB 0.738 39.771 39.000 0.055 0.000 1.139 83 F HN -0.080 nan 8.300 nan 0.000 0.479 84 P HA -0.383 nan 4.420 nan 0.000 0.216 84 P C 1.221 178.583 177.300 0.103 0.000 1.062 84 P CA 3.384 66.561 63.100 0.128 0.000 0.995 84 P CB 0.134 31.902 31.700 0.113 0.000 0.762 85 S N -4.761 111.002 115.700 0.105 0.000 1.762 85 S HA -0.218 4.252 4.470 -0.000 0.000 0.244 85 S C 1.397 176.032 174.600 0.058 0.000 0.965 85 S CA 1.795 60.045 58.200 0.083 0.000 1.348 85 S CB -2.663 60.588 63.200 0.085 0.000 1.653 85 S HN 0.552 nan 8.310 nan 0.000 0.536 86 T N -0.239 114.346 114.554 0.052 0.000 3.081 86 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 86 T C 0.532 175.252 174.700 0.033 0.000 1.113 86 T CA 0.327 62.450 62.100 0.039 0.000 1.082 86 T CB -0.014 68.875 68.868 0.035 0.000 0.939 86 T HN 0.352 nan 8.240 nan 0.000 0.506 87 Q N 1.543 121.366 119.800 0.038 0.000 2.267 87 Q HA 0.274 4.614 4.340 -0.000 0.000 0.255 87 Q C 1.061 177.070 176.000 0.015 0.000 0.923 87 Q CA -0.156 55.663 55.803 0.027 0.000 0.925 87 Q CB 1.880 30.637 28.738 0.032 0.000 1.195 87 Q HN 0.395 nan 8.270 nan 0.000 0.417 88 K N 2.715 123.120 120.400 0.008 0.000 2.032 88 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 88 K C 0.469 177.063 176.600 -0.010 0.000 1.048 88 K CA 1.717 58.005 56.287 0.002 0.000 0.927 88 K CB 0.340 32.841 32.500 0.001 0.000 0.712 88 K HN 0.502 nan 8.250 nan 0.000 0.441 89 D N -0.083 120.305 120.400 -0.021 0.000 2.178 89 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 89 D C 1.759 178.016 176.300 -0.071 0.000 0.980 89 D CA 1.268 55.243 54.000 -0.043 0.000 0.842 89 D CB -0.365 40.405 40.800 -0.051 0.000 0.948 89 D HN 0.282 nan 8.370 nan 0.000 0.472 90 T N 0.695 115.210 114.554 -0.065 0.000 2.746 90 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 90 T C 1.982 176.660 174.700 -0.036 0.000 1.039 90 T CA 0.843 62.896 62.100 -0.078 0.000 1.142 90 T CB 0.047 68.917 68.868 0.004 0.000 0.866 90 T HN 0.178 nan 8.240 nan 0.000 0.444 91 R N 0.513 121.009 120.500 -0.007 0.000 2.075 91 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 91 R C 2.725 179.016 176.300 -0.015 0.000 1.126 91 R CA 1.516 57.621 56.100 0.008 0.000 0.963 91 R CB -0.669 29.642 30.300 0.018 0.000 0.858 91 R HN 0.316 nan 8.270 nan 0.000 0.435 92 T N 1.903 116.439 114.554 -0.031 0.000 2.746 92 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 92 T C 1.744 176.399 174.700 -0.075 0.000 1.039 92 T CA 0.963 63.038 62.100 -0.041 0.000 1.142 92 T CB -0.208 68.639 68.868 -0.035 0.000 0.866 92 T HN 0.064 nan 8.240 nan 0.000 0.444 93 L N 1.385 122.550 121.223 -0.096 0.000 1.989 93 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 93 L C 2.218 178.936 176.870 -0.253 0.000 1.071 93 L CA 1.867 56.616 54.840 -0.151 0.000 0.749 93 L CB -0.534 41.434 42.059 -0.153 0.000 0.890 93 L HN 0.086 nan 8.230 nan 0.000 0.431 94 K N -0.911 119.376 120.400 -0.189 0.000 2.103 94 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 94 K C 2.226 178.799 176.600 -0.045 0.000 1.048 94 K CA 1.737 57.956 56.287 -0.114 0.000 0.930 94 K CB -0.191 32.387 32.500 0.129 0.000 0.716 94 K HN 0.307 nan 8.250 nan 0.000 0.444 95 R N 0.592 121.073 120.500 -0.033 0.000 2.073 95 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 95 R C 2.271 178.523 176.300 -0.080 0.000 1.120 95 R CA 0.907 56.998 56.100 -0.014 0.000 0.967 95 R CB -0.196 30.100 30.300 -0.008 0.000 0.862 95 R HN 0.115 nan 8.270 nan 0.000 0.436 96 L N 0.166 121.309 121.223 -0.133 0.000 2.141 96 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 96 L C 2.104 178.830 176.870 -0.239 0.000 1.094 96 L CA 1.131 55.874 54.840 -0.161 0.000 0.763 96 L CB -0.251 41.713 42.059 -0.157 0.000 0.908 96 L HN 0.210 nan 8.230 nan 0.000 0.437 97 I N -1.389 118.957 120.570 -0.374 0.000 2.260 97 I HA -0.176 3.994 4.170 -0.000 0.000 0.237 97 I C 2.100 177.963 176.117 -0.423 0.000 1.075 97 I CA 0.980 61.969 61.300 -0.518 0.000 1.376 97 I CB -0.243 37.224 38.000 -0.888 0.000 1.107 97 I HN 0.018 nan 8.210 nan 0.000 0.420 98 F N 1.255 121.197 119.950 -0.014 0.000 2.451 98 F HA -0.031 4.496 4.527 0.000 0.000 0.299 98 F C 2.464 178.263 175.800 -0.002 0.000 1.101 98 F CA 0.782 58.810 58.000 0.046 0.000 1.436 98 F CB -1.055 37.984 39.000 0.065 0.000 1.074 98 F HN 0.009 nan 8.300 nan 0.000 0.553 99 A N -0.190 122.683 122.820 0.089 0.000 2.119 99 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 99 A C 1.612 179.199 177.584 0.004 0.000 1.153 99 A CA 1.114 53.179 52.037 0.047 0.000 0.692 99 A CB -0.460 18.549 19.000 0.015 0.000 0.799 99 A HN 0.304 nan 8.150 nan 0.000 0.458 100 N N -0.118 118.565 118.700 -0.029 0.000 2.234 100 N HA 0.303 5.043 4.740 -0.000 0.000 0.227 100 N C 0.073 175.541 175.510 -0.070 0.000 1.151 100 N CA 0.539 53.554 53.050 -0.059 0.000 0.865 100 N CB 0.558 38.989 38.487 -0.092 0.000 1.066 100 N HN 0.403 nan 8.380 nan 0.000 0.515 101 A N 0.379 123.170 122.820 -0.047 0.000 2.302 101 A HA 0.492 4.812 4.320 -0.000 0.000 0.285 101 A C 0.634 178.114 177.584 -0.174 0.000 1.105 101 A CA -0.296 51.661 52.037 -0.133 0.000 0.816 101 A CB 0.688 19.622 19.000 -0.109 0.000 1.067 101 A HN 0.251 nan 8.150 nan 0.000 0.489 102 N N -1.279 117.267 118.700 -0.257 0.000 2.272 102 N HA 0.275 5.014 4.740 -0.000 0.000 0.228 102 N C -1.403 174.083 175.510 -0.041 0.000 1.206 102 N CA -0.085 52.882 53.050 -0.138 0.000 0.855 102 N CB 0.475 38.916 38.487 -0.077 0.000 1.248 102 N HN 0.508 nan 8.380 nan 0.000 0.476 103 F N 0.727 120.577 119.950 -0.167 0.000 2.155 103 F HA -0.172 4.355 4.527 -0.000 0.000 0.483 103 F C -1.146 174.595 175.800 -0.098 0.000 1.244 103 F CA -0.298 57.624 58.000 -0.130 0.000 1.560 103 F CB -1.052 37.883 39.000 -0.109 0.000 2.469 103 F HN -0.304 nan 8.300 nan 0.000 0.732 104 V N 3.751 123.722 119.914 0.095 0.000 2.876 104 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 104 V C -0.245 175.866 176.094 0.029 0.000 1.085 104 V CA -1.124 61.194 62.300 0.030 0.000 0.945 104 V CB 2.422 34.225 31.823 -0.034 0.000 1.017 104 V HN 0.431 nan 8.190 nan 0.000 0.428 105 D N 1.977 122.383 120.400 0.010 0.000 2.177 105 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 105 D C -0.358 175.933 176.300 -0.015 0.000 1.063 105 D CA -0.140 53.863 54.000 0.004 0.000 0.867 105 D CB 2.346 43.144 40.800 -0.003 0.000 1.168 105 D HN 0.235 nan 8.370 nan 0.000 0.445 106 V N 3.020 122.926 119.914 -0.014 0.000 2.508 106 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 106 V C 0.667 176.754 176.094 -0.012 0.000 1.041 106 V CA -0.545 61.740 62.300 -0.025 0.000 1.016 106 V CB 0.978 32.792 31.823 -0.014 0.000 0.984 106 V HN 0.555 nan 8.190 nan 0.000 0.478 107 D N 3.175 123.565 120.400 -0.016 0.000 2.398 107 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 107 D C 1.443 177.740 176.300 -0.005 0.000 1.227 107 D CA 0.252 54.246 54.000 -0.011 0.000 0.980 107 D CB 0.647 41.439 40.800 -0.013 0.000 1.106 107 D HN 0.569 nan 8.370 nan 0.000 0.493 108 T N -2.342 112.210 114.554 -0.004 0.000 2.759 108 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 108 T C 1.744 176.445 174.700 0.001 0.000 1.042 108 T CA 1.303 63.402 62.100 -0.000 0.000 1.140 108 T CB -0.738 68.130 68.868 -0.001 0.000 0.864 108 T HN 0.560 nan 8.240 nan 0.000 0.455 109 A N 0.965 123.784 122.820 -0.002 0.000 2.276 109 A HA 0.569 4.889 4.320 -0.000 0.000 0.212 109 A C 1.854 179.436 177.584 -0.002 0.000 1.230 109 A CA 0.420 52.456 52.037 -0.001 0.000 0.844 109 A CB -1.294 17.705 19.000 -0.002 0.000 0.860 109 A HN 1.386 nan 8.150 nan 0.000 0.486 110 G N -0.397 108.401 108.800 -0.002 0.000 2.221 110 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 110 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 110 G C 0.091 174.979 174.900 -0.021 0.000 1.041 110 G CA 0.473 45.571 45.100 -0.003 0.000 0.807 110 G HN 0.686 nan 8.290 nan 0.000 0.502 111 R N -1.439 119.046 120.500 -0.024 0.000 2.720 111 R HA 0.756 5.096 4.340 -0.000 0.000 0.272 111 R C -0.255 176.015 176.300 -0.049 0.000 0.991 111 R CA -0.795 55.284 56.100 -0.035 0.000 1.010 111 R CB 2.159 32.444 30.300 -0.025 0.000 1.141 111 R HN 0.141 nan 8.270 nan 0.000 0.494 112 V N 2.830 122.706 119.914 -0.063 0.000 2.483 112 V HA 0.263 4.383 4.120 -0.000 0.000 0.297 112 V C -0.515 175.543 176.094 -0.060 0.000 1.027 112 V CA -0.775 61.480 62.300 -0.075 0.000 0.855 112 V CB 1.748 33.499 31.823 -0.121 0.000 0.995 112 V HN 0.572 nan 8.190 nan 0.000 0.424 113 L N 6.175 127.369 121.223 -0.048 0.000 2.369 113 L HA 0.467 4.806 4.340 -0.000 0.000 0.279 113 L C -0.348 176.494 176.870 -0.046 0.000 1.108 113 L CA -0.136 54.680 54.840 -0.040 0.000 0.852 113 L CB 0.551 42.592 42.059 -0.030 0.000 1.169 113 L HN 0.556 nan 8.230 nan 0.000 0.452 114 I N 7.551 128.094 120.570 -0.046 0.000 2.352 114 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 114 I C -1.892 174.198 176.117 -0.045 0.000 1.036 114 I CA -1.928 59.341 61.300 -0.052 0.000 1.336 114 I CB 0.956 38.925 38.000 -0.053 0.000 1.407 114 I HN 0.418 nan 8.210 nan 0.000 0.497 115 P HA -0.015 nan 4.420 nan 0.000 0.263 115 P C 0.370 177.646 177.300 -0.039 0.000 1.175 115 P CA 0.159 63.235 63.100 -0.041 0.000 0.761 115 P CB 0.448 32.120 31.700 -0.046 0.000 0.794 116 N N 3.026 121.707 118.700 -0.031 0.000 2.037 116 N HA -0.222 4.518 4.740 -0.000 0.000 0.196 116 N C 1.384 176.875 175.510 -0.032 0.000 1.034 116 N CA 2.226 55.260 53.050 -0.028 0.000 0.861 116 N CB -0.918 37.556 38.487 -0.022 0.000 1.039 116 N HN 0.612 nan 8.380 nan 0.000 0.427 117 N N 0.354 119.033 118.700 -0.035 0.000 2.094 117 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 117 N C 1.554 177.034 175.510 -0.050 0.000 1.023 117 N CA 1.111 54.137 53.050 -0.039 0.000 0.857 117 N CB -0.474 37.989 38.487 -0.040 0.000 1.013 117 N HN 0.042 nan 8.380 nan 0.000 0.426 118 L N 0.815 122.003 121.223 -0.058 0.000 2.027 118 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 118 L C 2.329 179.160 176.870 -0.065 0.000 1.074 118 L CA 1.014 55.811 54.840 -0.072 0.000 0.745 118 L CB -0.966 41.045 42.059 -0.080 0.000 0.898 118 L HN 0.319 nan 8.230 nan 0.000 0.433 119 I N 0.202 120.741 120.570 -0.051 0.000 2.236 119 I HA -0.353 3.817 4.170 -0.000 0.000 0.249 119 I C 2.064 178.160 176.117 -0.035 0.000 1.102 119 I CA 1.399 62.676 61.300 -0.039 0.000 1.365 119 I CB -0.925 37.058 38.000 -0.028 0.000 1.051 119 I HN 0.448 nan 8.210 nan 0.000 0.420 120 N N 0.543 119.221 118.700 -0.036 0.000 2.251 120 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 120 N C 1.433 176.920 175.510 -0.039 0.000 1.019 120 N CA 0.905 53.937 53.050 -0.030 0.000 0.862 120 N CB -0.364 38.108 38.487 -0.026 0.000 0.992 120 N HN 0.296 nan 8.380 nan 0.000 0.429 121 D N 1.638 122.005 120.400 -0.055 0.000 2.137 121 D HA -0.106 4.534 4.640 -0.000 0.000 0.189 121 D C 0.690 176.944 176.300 -0.077 0.000 0.998 121 D CA 1.070 55.028 54.000 -0.071 0.000 0.839 121 D CB -0.374 40.369 40.800 -0.095 0.000 0.962 121 D HN 0.230 nan 8.370 nan 0.000 0.446 122 A N 0.645 123.410 122.820 -0.092 0.000 2.363 122 A HA 0.188 4.508 4.320 -0.000 0.000 0.270 122 A C 0.400 177.959 177.584 -0.041 0.000 1.121 122 A CA -0.392 51.587 52.037 -0.097 0.000 0.800 122 A CB 0.498 19.416 19.000 -0.137 0.000 1.052 122 A HN -0.084 nan 8.150 nan 0.000 0.493 123 K N 2.938 123.334 120.400 -0.006 0.000 3.233 123 K HA 0.122 4.442 4.320 -0.000 0.000 0.283 123 K C -0.412 176.202 176.600 0.023 0.000 1.209 123 K CA -0.177 56.118 56.287 0.013 0.000 1.197 123 K CB -1.061 31.458 32.500 0.032 0.000 1.431 123 K HN 0.465 nan 8.250 nan 0.000 0.326 124 L N 1.157 122.385 121.223 0.009 0.000 2.514 124 L HA -0.104 4.236 4.340 -0.000 0.000 0.280 124 L C 1.335 178.215 176.870 0.017 0.000 1.223 124 L CA 1.124 55.973 54.840 0.016 0.000 0.864 124 L CB 0.089 42.146 42.059 -0.003 0.000 1.118 124 L HN 0.421 nan 8.230 nan 0.000 0.494 125 D N 0.671 121.086 120.400 0.025 0.000 2.769 125 D HA 0.176 4.816 4.640 -0.000 0.000 0.155 125 D C -0.512 175.801 176.300 0.021 0.000 1.479 125 D CA 0.059 54.072 54.000 0.022 0.000 1.511 125 D CB 0.608 41.426 40.800 0.029 0.000 1.634 125 D HN 0.361 nan 8.370 nan 0.000 0.282 126 K N 0.309 120.726 120.400 0.029 0.000 2.592 126 K HA 0.274 4.594 4.320 -0.000 0.000 0.259 126 K C -1.750 174.873 176.600 0.038 0.000 0.937 126 K CA -0.306 55.997 56.287 0.027 0.000 0.874 126 K CB 1.042 33.556 32.500 0.023 0.000 1.339 126 K HN 0.126 nan 8.250 nan 0.000 0.425 127 E N 3.825 124.049 120.200 0.040 0.000 6.122 127 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 127 E C -0.767 175.872 176.600 0.066 0.000 1.091 127 E CA 0.118 56.548 56.400 0.051 0.000 1.400 127 E CB -0.386 29.346 29.700 0.054 0.000 0.966 127 E HN 0.346 nan 8.360 nan 0.000 0.345 128 I N 1.449 122.055 120.570 0.061 0.000 2.676 128 I HA 0.508 4.678 4.170 -0.000 0.000 0.309 128 I C 0.744 176.902 176.117 0.069 0.000 0.990 128 I CA -0.867 60.476 61.300 0.070 0.000 1.168 128 I CB 1.755 39.784 38.000 0.049 0.000 1.343 128 I HN 0.083 nan 8.210 nan 0.000 0.482 129 V N 5.395 125.349 119.914 0.067 0.000 2.531 129 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 129 V C -0.221 175.876 176.094 0.006 0.000 1.034 129 V CA -0.637 61.659 62.300 -0.006 0.000 0.865 129 V CB 2.255 33.975 31.823 -0.172 0.000 0.995 129 V HN 0.392 nan 8.190 nan 0.000 0.424 130 L N 6.250 127.511 121.223 0.062 0.000 2.296 130 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 130 L C -0.380 176.568 176.870 0.130 0.000 1.023 130 L CA -0.524 54.373 54.840 0.095 0.000 0.812 130 L CB 1.619 43.724 42.059 0.077 0.000 1.223 130 L HN 0.666 nan 8.230 nan 0.000 0.421 131 I N -0.586 120.018 120.570 0.056 0.000 2.530 131 I HA 0.775 4.945 4.170 -0.000 0.000 0.297 131 I C 0.319 176.478 176.117 0.069 0.000 1.011 131 I CA -0.687 60.639 61.300 0.044 0.000 1.107 131 I CB 1.986 39.934 38.000 -0.087 0.000 1.285 131 I HN 0.527 nan 8.210 nan 0.000 0.436 132 G N 3.948 112.801 108.800 0.087 0.000 2.390 132 G HA2 0.369 4.329 3.960 -0.000 0.000 0.270 132 G HA3 0.369 4.329 3.960 -0.000 0.000 0.270 132 G C -0.101 174.770 174.900 -0.049 0.000 1.211 132 G CA -0.301 44.800 45.100 0.001 0.000 0.842 132 G HN 0.703 nan 8.290 nan 0.000 0.519 133 Q N 2.227 121.924 119.800 -0.171 0.000 2.155 133 Q HA 0.169 4.509 4.340 -0.000 0.000 0.273 133 Q C 0.633 176.615 176.000 -0.031 0.000 0.857 133 Q CA -0.854 54.825 55.803 -0.206 0.000 1.116 133 Q CB -0.040 28.287 28.738 -0.685 0.000 1.209 133 Q HN 0.774 nan 8.270 nan 0.000 0.460 134 F N 0.661 120.514 119.950 -0.161 0.000 2.555 134 F HA -0.512 4.015 4.527 -0.000 0.000 0.706 134 F C 1.142 176.902 175.800 -0.068 0.000 0.486 134 F CA 2.532 60.481 58.000 -0.084 0.000 0.722 134 F CB -0.585 38.411 39.000 -0.007 0.000 1.605 134 F HN 0.244 nan 8.300 nan 0.000 0.268 135 D N -0.583 120.020 120.400 0.337 0.000 2.123 135 D HA -0.009 4.631 4.640 -0.000 0.000 0.200 135 D C 0.792 177.268 176.300 0.294 0.000 0.976 135 D CA 1.978 56.197 54.000 0.364 0.000 0.831 135 D CB -0.172 40.900 40.800 0.453 0.000 0.974 135 D HN 0.721 nan 8.370 nan 0.000 0.469 136 H N -2.342 116.777 119.070 0.081 0.000 2.959 136 H HA 0.527 5.083 4.556 -0.000 0.000 0.296 136 H C -1.289 174.068 175.328 0.048 0.000 1.421 136 H CA -0.939 55.157 56.048 0.080 0.000 1.206 136 H CB 0.797 30.593 29.762 0.057 0.000 1.891 136 H HN -0.109 nan 8.280 nan 0.000 0.573 137 L N 0.451 121.787 121.223 0.188 0.000 2.342 137 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 137 L C -0.435 176.534 176.870 0.165 0.000 1.008 137 L CA -0.303 54.594 54.840 0.095 0.000 0.818 137 L CB 1.838 43.988 42.059 0.153 0.000 1.296 137 L HN 0.720 nan 8.230 nan 0.000 0.427 138 E N 3.956 124.239 120.200 0.138 0.000 2.210 138 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 138 E C -1.195 175.501 176.600 0.160 0.000 0.883 138 E CA -0.513 55.990 56.400 0.171 0.000 0.761 138 E CB 2.388 32.278 29.700 0.316 0.000 1.156 138 E HN 0.417 nan 8.360 nan 0.000 0.412 139 I N 2.840 123.428 120.570 0.029 0.000 2.321 139 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 139 I C -0.843 175.292 176.117 0.029 0.000 0.998 139 I CA -0.484 60.842 61.300 0.042 0.000 1.227 139 I CB 0.565 38.547 38.000 -0.030 0.000 1.368 139 I HN 0.363 nan 8.210 nan 0.000 0.466 140 W N 3.833 125.077 121.300 -0.092 0.000 2.882 140 W HA 0.325 4.985 4.660 0.000 0.000 0.345 140 W C -0.331 176.183 176.519 -0.009 0.000 1.125 140 W CA -0.635 56.679 57.345 -0.051 0.000 1.167 140 W CB 0.899 30.317 29.460 -0.070 0.000 1.431 140 W HN 0.346 nan 8.180 nan 0.000 0.543 141 D N 1.375 121.971 120.400 0.326 0.000 2.351 141 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 141 D C 1.214 177.673 176.300 0.266 0.000 1.137 141 D CA 0.104 54.234 54.000 0.217 0.000 0.879 141 D CB 1.339 42.243 40.800 0.174 0.000 1.181 141 D HN 0.412 nan 8.370 nan 0.000 0.448 142 K N 3.083 123.594 120.400 0.184 0.000 2.044 142 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 142 K C 1.658 178.368 176.600 0.183 0.000 1.049 142 K CA 1.583 57.977 56.287 0.178 0.000 0.927 142 K CB 0.011 32.582 32.500 0.117 0.000 0.713 142 K HN 0.293 nan 8.250 nan 0.000 0.443 143 K N 0.654 121.142 120.400 0.147 0.000 2.002 143 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 143 K C 1.929 178.625 176.600 0.160 0.000 1.048 143 K CA 1.437 57.797 56.287 0.122 0.000 0.930 143 K CB -0.488 32.070 32.500 0.097 0.000 0.714 143 K HN 0.096 nan 8.250 nan 0.000 0.438 144 L N 0.186 121.543 121.223 0.224 0.000 2.013 144 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 144 L C 2.348 179.440 176.870 0.369 0.000 1.073 144 L CA 1.842 56.866 54.840 0.307 0.000 0.753 144 L CB -1.093 41.186 42.059 0.367 0.000 0.890 144 L HN 0.315 nan 8.230 nan 0.000 0.432 145 Y N 0.652 121.066 120.300 0.190 0.000 2.181 145 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 145 Y C 2.452 178.280 175.900 -0.120 0.000 1.146 145 Y CA 1.811 59.781 58.100 -0.217 0.000 1.164 145 Y CB -0.208 38.012 38.460 -0.400 0.000 0.982 145 Y HN 0.341 nan 8.280 nan 0.000 0.515 146 E N -0.441 119.704 120.200 -0.091 0.000 2.077 146 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 146 E C 1.715 178.242 176.600 -0.123 0.000 0.989 146 E CA 1.241 57.543 56.400 -0.164 0.000 0.800 146 E CB -0.143 29.536 29.700 -0.036 0.000 0.746 146 E HN 0.498 nan 8.360 nan 0.000 0.452 147 D N 0.072 120.465 120.400 -0.011 0.000 2.144 147 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 147 D C 1.684 177.993 176.300 0.015 0.000 0.978 147 D CA 0.817 54.828 54.000 0.018 0.000 0.833 147 D CB -0.277 40.573 40.800 0.083 0.000 0.961 147 D HN 0.208 nan 8.370 nan 0.000 0.470 148 Y N 1.035 121.283 120.300 -0.087 0.000 2.145 148 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 148 Y C 1.977 177.766 175.900 -0.185 0.000 1.145 148 Y CA 1.096 59.150 58.100 -0.077 0.000 1.148 148 Y CB -0.296 38.115 38.460 -0.081 0.000 0.981 148 Y HN -0.133 nan 8.280 nan 0.000 0.507 149 L N 0.400 121.419 121.223 -0.341 0.000 2.093 149 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 149 L C 2.675 179.372 176.870 -0.289 0.000 1.085 149 L CA 1.791 56.387 54.840 -0.406 0.000 0.755 149 L CB -1.774 40.002 42.059 -0.471 0.000 0.904 149 L HN 0.395 nan 8.230 nan 0.000 0.435 150 A N -0.632 122.062 122.820 -0.209 0.000 1.883 150 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 150 A C 1.690 179.189 177.584 -0.142 0.000 1.186 150 A CA 1.370 53.322 52.037 -0.141 0.000 0.624 150 A CB -0.471 18.474 19.000 -0.091 0.000 0.822 150 A HN 0.501 nan 8.150 nan 0.000 0.444 151 N N -0.114 118.489 118.700 -0.161 0.000 2.379 151 N HA 0.283 5.023 4.740 -0.000 0.000 0.284 151 N C 0.237 175.607 175.510 -0.234 0.000 1.330 151 N CA 1.056 54.015 53.050 -0.151 0.000 0.933 151 N CB -0.327 38.093 38.487 -0.111 0.000 1.078 151 N HN 0.787 nan 8.380 nan 0.000 0.490 152 S N -0.982 114.574 115.700 -0.240 0.000 3.279 152 S HA -0.168 4.302 4.470 -0.000 0.000 0.857 152 S C -0.286 174.209 174.600 -0.176 0.000 1.106 152 S CA 0.179 58.218 58.200 -0.269 0.000 1.112 152 S CB -1.367 61.522 63.200 -0.518 0.000 0.785 152 S HN 0.501 nan 8.310 nan 0.000 0.263 153 E N 2.350 122.478 120.200 -0.120 0.000 2.855 153 E HA 0.532 4.882 4.350 -0.000 0.000 0.259 153 E C 0.956 177.509 176.600 -0.078 0.000 1.390 153 E CA -0.236 56.114 56.400 -0.084 0.000 1.069 153 E CB 0.335 30.001 29.700 -0.057 0.000 1.172 153 E HN 1.020 nan 8.360 nan 0.000 0.668 154 S N 0.166 115.832 115.700 -0.057 0.000 2.584 154 S HA -0.035 4.435 4.470 -0.000 0.000 0.270 154 S C 0.923 175.500 174.600 -0.037 0.000 1.346 154 S CA -0.612 57.560 58.200 -0.047 0.000 1.018 154 S CB 0.657 63.835 63.200 -0.037 0.000 0.899 154 S HN 0.527 nan 8.310 nan 0.000 0.542 155 L N 0.929 122.134 121.223 -0.031 0.000 2.042 155 L HA -0.043 4.296 4.340 -0.000 0.000 0.210 155 L C 2.159 179.019 176.870 -0.016 0.000 1.076 155 L CA 1.982 56.810 54.840 -0.019 0.000 0.749 155 L CB -1.220 40.830 42.059 -0.016 0.000 0.893 155 L HN 0.795 nan 8.230 nan 0.000 0.432 156 E N -0.826 119.363 120.200 -0.019 0.000 2.047 156 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 156 E C 2.123 178.713 176.600 -0.016 0.000 0.987 156 E CA 1.791 58.181 56.400 -0.016 0.000 0.799 156 E CB -0.736 28.954 29.700 -0.017 0.000 0.752 156 E HN 0.456 nan 8.360 nan 0.000 0.449 157 T N 0.318 114.861 114.554 -0.019 0.000 2.746 157 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 157 T C 1.990 176.681 174.700 -0.015 0.000 1.039 157 T CA 1.273 63.362 62.100 -0.019 0.000 1.142 157 T CB -0.309 68.545 68.868 -0.024 0.000 0.866 157 T HN -0.037 nan 8.240 nan 0.000 0.444 158 V N 1.544 121.449 119.914 -0.016 0.000 2.427 158 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 158 V C 2.837 178.928 176.094 -0.004 0.000 1.051 158 V CA 1.580 63.874 62.300 -0.009 0.000 1.048 158 V CB -1.078 30.742 31.823 -0.005 0.000 0.666 158 V HN 0.518 nan 8.190 nan 0.000 0.456 159 A N -0.253 122.563 122.820 -0.005 0.000 1.969 159 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 159 A C 2.136 179.716 177.584 -0.007 0.000 1.169 159 A CA 1.698 53.732 52.037 -0.005 0.000 0.635 159 A CB -0.441 18.555 19.000 -0.006 0.000 0.810 159 A HN 0.512 nan 8.150 nan 0.000 0.445 160 E N 0.289 120.484 120.200 -0.008 0.000 2.204 160 E HA -0.124 4.225 4.350 -0.000 0.000 0.195 160 E C 2.043 178.638 176.600 -0.007 0.000 0.990 160 E CA 1.132 57.528 56.400 -0.008 0.000 0.821 160 E CB -0.161 29.534 29.700 -0.009 0.000 0.750 160 E HN 0.609 nan 8.360 nan 0.000 0.477 161 R N -0.662 119.834 120.500 -0.006 0.000 2.246 161 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 161 R C 0.678 176.975 176.300 -0.004 0.000 0.984 161 R CA 0.025 56.122 56.100 -0.005 0.000 1.015 161 R CB -0.049 30.248 30.300 -0.004 0.000 0.930 161 R HN 0.217 nan 8.270 nan 0.000 0.475 162 M N 0.000 119.597 119.600 -0.004 0.000 2.572 162 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 162 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 162 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411