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 2bov_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLALHKVIMV GSGGVGKSAL TLQFMYDEFV EDYEPTKADS YRKKVVLDGE DATA SEQUENCE EVQIDILDTA GQEDYAAIRD NYFRSGEGFL CVFSITEMES FAATADFREQ DATA SEQUENCE ILRVKEDENV PFLLVGNKSD LEDKRQVSVE EAKNRAEQWN VNYVETSAKT DATA SEQUENCE RANVDKVFFD LMREIRARKM EDSK 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.587 174.600 -0.022 0.000 1.055 11 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 11 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 12 L N 2.670 123.873 121.223 -0.033 0.000 2.334 12 L HA 0.944 5.284 4.340 -0.001 0.000 0.276 12 L C 0.280 177.100 176.870 -0.082 0.000 1.014 12 L CA -0.360 54.452 54.840 -0.046 0.000 0.815 12 L CB 1.497 43.531 42.059 -0.042 0.000 1.268 12 L HN 0.495 nan 8.230 nan 0.000 0.428 13 A N 4.122 126.874 122.820 -0.112 0.000 2.477 13 A HA 0.424 4.744 4.320 -0.001 0.000 0.246 13 A C -0.780 176.600 177.584 -0.340 0.000 1.078 13 A CA 0.002 51.904 52.037 -0.224 0.000 0.770 13 A CB -0.124 18.731 19.000 -0.243 0.000 1.011 13 A HN 0.691 nan 8.150 nan 0.000 0.494 14 L N 4.206 125.210 121.223 -0.365 0.000 2.372 14 L HA 0.405 4.745 4.340 -0.001 0.000 0.273 14 L C -1.000 175.680 176.870 -0.317 0.000 0.989 14 L CA -0.198 54.467 54.840 -0.292 0.000 0.841 14 L CB 1.039 43.018 42.059 -0.133 0.000 1.225 14 L HN 0.694 nan 8.230 nan 0.000 0.414 15 H N 4.886 123.934 119.070 -0.036 0.000 2.690 15 H HA 0.306 4.862 4.556 -0.001 0.000 0.289 15 H C -0.531 174.762 175.328 -0.058 0.000 1.089 15 H CA -0.400 55.621 56.048 -0.046 0.000 1.299 15 H CB 0.690 30.417 29.762 -0.059 0.000 1.405 15 H HN 0.467 nan 8.280 nan 0.000 0.463 16 K N 3.250 123.674 120.400 0.039 0.000 2.292 16 K HA 0.270 4.590 4.320 -0.001 0.000 0.290 16 K C -0.202 176.342 176.600 -0.093 0.000 1.083 16 K CA -0.347 55.925 56.287 -0.025 0.000 0.918 16 K CB 1.030 33.512 32.500 -0.029 0.000 1.089 16 K HN 0.187 nan 8.250 nan 0.000 0.473 17 V N 4.999 124.854 119.914 -0.098 0.000 2.472 17 V HA 0.341 4.461 4.120 -0.001 0.000 0.290 17 V C 0.072 176.036 176.094 -0.217 0.000 1.037 17 V CA -0.862 61.334 62.300 -0.172 0.000 0.908 17 V CB 1.409 33.189 31.823 -0.072 0.000 0.985 17 V HN 0.571 nan 8.190 nan 0.000 0.454 18 I N 5.094 125.435 120.570 -0.382 0.000 2.433 18 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 18 I C -0.223 175.787 176.117 -0.178 0.000 1.001 18 I CA -0.778 60.345 61.300 -0.296 0.000 1.119 18 I CB 1.906 39.674 38.000 -0.388 0.000 1.289 18 I HN 0.423 nan 8.210 nan 0.000 0.438 19 M N 6.929 126.473 119.600 -0.094 0.000 2.108 19 M HA 0.440 4.920 4.480 -0.001 0.000 0.354 19 M C -0.096 176.166 176.300 -0.063 0.000 1.229 19 M CA -0.599 54.652 55.300 -0.082 0.000 1.081 19 M CB 1.240 33.814 32.600 -0.043 0.000 1.606 19 M HN 0.438 nan 8.290 nan 0.000 0.467 20 V N 0.475 120.316 119.914 -0.123 0.000 3.074 20 V HA 1.147 5.266 4.120 -0.001 0.000 0.314 20 V C -0.104 175.703 176.094 -0.478 0.000 1.117 20 V CA -0.460 61.675 62.300 -0.274 0.000 1.014 20 V CB 1.831 33.518 31.823 -0.227 0.000 1.057 20 V HN 1.071 nan 8.190 nan 0.000 0.438 21 G N 0.609 108.824 108.800 -0.975 0.000 2.321 21 G HA2 0.359 4.319 3.960 -0.001 0.000 0.339 21 G HA3 0.359 4.319 3.960 -0.001 0.000 0.339 21 G C -0.607 174.177 174.900 -0.193 0.000 1.518 21 G CA -0.294 44.441 45.100 -0.609 0.000 0.994 21 G HN 1.194 nan 8.290 nan 0.000 0.668 22 S N -0.739 115.135 115.700 0.289 0.000 2.572 22 S HA 0.480 4.949 4.470 -0.001 0.000 0.267 22 S C 1.331 176.045 174.600 0.189 0.000 1.361 22 S CA 0.473 58.878 58.200 0.341 0.000 1.009 22 S CB 0.754 64.151 63.200 0.328 0.000 0.888 22 S HN 1.685 nan 8.310 nan 0.000 0.553 23 G N -0.665 108.239 108.800 0.173 0.000 2.441 23 G HA2 0.437 4.397 3.960 -0.001 0.000 0.243 23 G HA3 0.437 4.397 3.960 -0.001 0.000 0.243 23 G C 0.988 175.961 174.900 0.121 0.000 1.281 23 G CA -0.077 45.099 45.100 0.126 0.000 0.854 23 G HN 1.523 nan 8.290 nan 0.000 0.560 24 G N -0.204 108.660 108.800 0.107 0.000 2.143 24 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.248 24 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.248 24 G C 1.011 175.978 174.900 0.111 0.000 0.991 24 G CA 0.878 46.041 45.100 0.104 0.000 0.689 24 G HN 1.903 nan 8.290 nan 0.000 0.522 25 V N -3.304 116.677 119.914 0.112 0.000 3.354 25 V HA 0.622 4.742 4.120 -0.001 0.000 0.258 25 V C 1.812 177.951 176.094 0.075 0.000 1.159 25 V CA 1.388 63.753 62.300 0.109 0.000 1.125 25 V CB 0.230 32.134 31.823 0.135 0.000 0.774 25 V HN 2.187 nan 8.190 nan 0.000 0.464 26 G N 0.442 109.289 108.800 0.078 0.000 2.155 26 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.135 26 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.135 26 G C 0.511 175.443 174.900 0.054 0.000 1.023 26 G CA 0.233 45.380 45.100 0.078 0.000 0.688 26 G HN 0.422 nan 8.290 nan 0.000 0.499 27 K N 0.368 120.794 120.400 0.044 0.000 2.057 27 K HA -0.017 4.302 4.320 -0.001 0.000 0.207 27 K C 2.555 179.174 176.600 0.031 0.000 1.049 27 K CA 1.672 57.974 56.287 0.025 0.000 0.931 27 K CB -0.142 32.366 32.500 0.014 0.000 0.714 27 K HN 0.334 nan 8.250 nan 0.000 0.440 28 S N 0.902 116.624 115.700 0.037 0.000 2.357 28 S HA -0.081 4.389 4.470 -0.001 0.000 0.221 28 S C 2.178 176.722 174.600 -0.095 0.000 1.031 28 S CA 1.031 59.211 58.200 -0.033 0.000 0.982 28 S CB -0.197 63.030 63.200 0.045 0.000 0.853 28 S HN 0.409 nan 8.310 nan 0.000 0.458 29 A N 1.733 124.550 122.820 -0.004 0.000 1.883 29 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 29 A C 2.143 179.772 177.584 0.074 0.000 1.186 29 A CA 1.327 53.395 52.037 0.051 0.000 0.624 29 A CB -0.901 18.217 19.000 0.197 0.000 0.822 29 A HN 0.438 nan 8.150 nan 0.000 0.444 30 L N -0.798 120.477 121.223 0.088 0.000 2.046 30 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 30 L C 2.864 179.820 176.870 0.143 0.000 1.077 30 L CA 1.876 56.805 54.840 0.147 0.000 0.747 30 L CB -0.870 41.273 42.059 0.141 0.000 0.896 30 L HN 0.404 nan 8.230 nan 0.000 0.432 31 T N 0.196 114.763 114.554 0.022 0.000 2.674 31 T HA -0.168 4.182 4.350 -0.001 0.000 0.265 31 T C 1.945 176.418 174.700 -0.378 0.000 1.039 31 T CA 1.254 63.227 62.100 -0.212 0.000 1.150 31 T CB -0.292 68.397 68.868 -0.298 0.000 0.864 31 T HN 0.189 nan 8.240 nan 0.000 0.427 32 L N 0.797 121.819 121.223 -0.334 0.000 2.093 32 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 32 L C 2.895 179.667 176.870 -0.163 0.000 1.085 32 L CA 1.146 55.808 54.840 -0.296 0.000 0.755 32 L CB -0.579 41.350 42.059 -0.217 0.000 0.904 32 L HN 0.227 nan 8.230 nan 0.000 0.435 33 Q N 0.356 120.130 119.800 -0.043 0.000 2.084 33 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 33 Q C 2.041 178.026 176.000 -0.026 0.000 0.978 33 Q CA 1.924 57.743 55.803 0.026 0.000 0.844 33 Q CB -0.488 28.313 28.738 0.105 0.000 0.898 33 Q HN 0.428 nan 8.270 nan 0.000 0.426 34 F N -0.443 119.367 119.950 -0.234 0.000 2.146 34 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 34 F C 1.749 177.302 175.800 -0.412 0.000 1.096 34 F CA 1.402 59.205 58.000 -0.328 0.000 1.275 34 F CB -0.147 38.450 39.000 -0.673 0.000 1.008 34 F HN 0.091 nan 8.300 nan 0.000 0.480 35 M N -0.716 118.538 119.600 -0.577 0.000 2.077 35 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 35 M C 1.274 177.033 176.300 -0.902 0.000 1.070 35 M CA 1.838 56.571 55.300 -0.944 0.000 1.125 35 M CB -1.405 30.359 32.600 -1.393 0.000 1.339 35 M HN 0.260 nan 8.290 nan 0.000 0.409 36 Y N 0.047 120.242 120.300 -0.176 0.000 2.696 36 Y HA 0.181 4.731 4.550 -0.001 0.000 0.260 36 Y C -0.154 175.693 175.900 -0.089 0.000 1.165 36 Y CA -1.049 56.980 58.100 -0.118 0.000 1.189 36 Y CB -0.121 38.288 38.460 -0.085 0.000 1.180 36 Y HN 0.309 nan 8.280 nan 0.000 0.538 37 D N 0.521 120.897 120.400 -0.040 0.000 2.792 37 D HA -0.186 4.454 4.640 -0.001 0.000 0.231 37 D C -0.398 175.928 176.300 0.043 0.000 1.160 37 D CA 1.078 55.071 54.000 -0.012 0.000 0.697 37 D CB -0.645 40.140 40.800 -0.025 0.000 1.070 37 D HN 0.450 nan 8.370 nan 0.000 0.426 38 E N -0.555 119.690 120.200 0.075 0.000 2.312 38 E HA 0.410 4.760 4.350 -0.001 0.000 0.267 38 E C -0.523 176.174 176.600 0.162 0.000 0.894 38 E CA -0.898 55.565 56.400 0.104 0.000 0.773 38 E CB 1.243 30.993 29.700 0.083 0.000 1.241 38 E HN 0.002 nan 8.360 nan 0.000 0.432 39 F N 2.711 122.665 119.950 0.007 0.000 2.351 39 F HA 0.235 4.761 4.527 -0.001 0.000 0.362 39 F C -0.705 175.104 175.800 0.015 0.000 1.131 39 F CA -1.005 56.999 58.000 0.006 0.000 1.187 39 F CB 0.145 39.150 39.000 0.008 0.000 1.434 39 F HN 0.023 nan 8.300 nan 0.000 0.553 40 V N 6.245 126.024 119.914 -0.224 0.000 2.389 40 V HA 0.171 4.291 4.120 -0.001 0.000 0.264 40 V C 0.196 176.024 176.094 -0.442 0.000 1.049 40 V CA -0.545 61.599 62.300 -0.260 0.000 0.932 40 V CB 0.346 32.098 31.823 -0.119 0.000 1.011 40 V HN 0.571 nan 8.190 nan 0.000 0.475 41 E N 3.478 123.393 120.200 -0.476 0.000 2.277 41 E HA 0.233 4.583 4.350 -0.001 0.000 0.274 41 E C -0.091 176.435 176.600 -0.124 0.000 1.022 41 E CA -0.537 55.615 56.400 -0.412 0.000 0.853 41 E CB 0.627 30.083 29.700 -0.407 0.000 1.086 41 E HN 0.692 nan 8.360 nan 0.000 0.397 42 D N 1.393 121.759 120.400 -0.057 0.000 2.701 42 D HA -0.252 4.387 4.640 -0.001 0.000 0.235 42 D C -0.561 175.774 176.300 0.058 0.000 1.155 42 D CA 0.894 54.901 54.000 0.012 0.000 0.649 42 D CB -1.124 39.673 40.800 -0.005 0.000 1.050 42 D HN 0.428 nan 8.370 nan 0.000 0.425 43 Y N 1.217 121.489 120.300 -0.046 0.000 2.597 43 Y HA 0.016 4.565 4.550 -0.001 0.000 0.336 43 Y C 1.028 176.929 175.900 0.002 0.000 1.216 43 Y CA 0.065 58.153 58.100 -0.020 0.000 1.463 43 Y CB 0.482 38.938 38.460 -0.006 0.000 1.303 43 Y HN 0.028 nan 8.280 nan 0.000 0.576 44 E N 7.449 127.364 120.200 -0.474 0.000 3.250 44 E HA -0.159 4.191 4.350 -0.001 0.000 0.244 44 E C -1.823 174.697 176.600 -0.134 0.000 0.931 44 E CA -0.547 55.659 56.400 -0.323 0.000 0.954 44 E CB 0.508 29.942 29.700 -0.442 0.000 0.894 44 E HN 0.545 nan 8.360 nan 0.000 0.560 45 P HA -0.197 nan 4.420 nan 0.000 0.216 45 P C 0.996 178.312 177.300 0.027 0.000 1.153 45 P CA 1.794 64.909 63.100 0.026 0.000 0.858 45 P CB 0.138 31.852 31.700 0.025 0.000 0.789 46 T N -4.814 109.738 114.554 -0.004 0.000 3.129 46 T HA 0.106 4.456 4.350 -0.001 0.000 0.251 46 T C 0.666 175.365 174.700 -0.001 0.000 1.117 46 T CA -0.074 62.027 62.100 0.002 0.000 1.034 46 T CB -0.373 68.492 68.868 -0.006 0.000 0.968 46 T HN -0.130 nan 8.240 nan 0.000 0.526 47 K N 2.271 122.661 120.400 -0.017 0.000 2.297 47 K HA 0.632 4.952 4.320 -0.001 0.000 0.286 47 K C -0.506 176.154 176.600 0.100 0.000 1.053 47 K CA -0.366 55.919 56.287 -0.002 0.000 0.940 47 K CB 0.572 32.994 32.500 -0.130 0.000 1.019 47 K HN 0.290 nan 8.250 nan 0.000 0.475 48 A N 3.808 126.675 122.820 0.079 0.000 2.354 48 A HA 0.759 5.079 4.320 -0.001 0.000 0.321 48 A C -1.241 176.389 177.584 0.077 0.000 1.125 48 A CA -0.563 51.524 52.037 0.083 0.000 0.799 48 A CB 1.040 20.051 19.000 0.020 0.000 1.293 48 A HN 0.762 nan 8.150 nan 0.000 0.452 49 D N -0.275 120.168 120.400 0.072 0.000 2.706 49 D HA 0.397 5.037 4.640 -0.001 0.000 0.227 49 D C -1.032 175.203 176.300 -0.107 0.000 1.233 49 D CA -0.043 53.920 54.000 -0.060 0.000 0.768 49 D CB 2.082 42.819 40.800 -0.106 0.000 1.490 49 D HN 0.689 nan 8.370 nan 0.000 0.458 50 S N 0.521 116.061 115.700 -0.266 0.000 2.593 50 S HA 0.830 5.299 4.470 -0.001 0.000 0.297 50 S C -1.004 173.359 174.600 -0.396 0.000 1.112 50 S CA -0.488 57.618 58.200 -0.155 0.000 1.043 50 S CB 1.411 64.552 63.200 -0.099 0.000 1.054 50 S HN 0.360 nan 8.310 nan 0.000 0.516 51 Y N -0.097 120.187 120.300 -0.027 0.000 2.545 51 Y HA 0.692 5.242 4.550 -0.001 0.000 0.348 51 Y C 0.215 176.094 175.900 -0.036 0.000 1.002 51 Y CA -1.004 57.081 58.100 -0.024 0.000 1.039 51 Y CB 2.120 40.546 38.460 -0.057 0.000 1.271 51 Y HN 0.815 nan 8.280 nan 0.000 0.467 52 R N 2.797 123.363 120.500 0.111 0.000 2.531 52 R HA 0.429 4.768 4.340 -0.001 0.000 0.293 52 R C -1.628 174.692 176.300 0.033 0.000 1.124 52 R CA -0.701 55.428 56.100 0.048 0.000 0.945 52 R CB 0.992 31.300 30.300 0.014 0.000 1.195 52 R HN 0.873 nan 8.270 nan 0.000 0.433 53 K N 2.453 122.859 120.400 0.012 0.000 2.400 53 K HA 0.502 4.822 4.320 -0.001 0.000 0.246 53 K C -1.110 175.476 176.600 -0.023 0.000 0.995 53 K CA -1.090 55.186 56.287 -0.019 0.000 0.840 53 K CB 2.291 34.741 32.500 -0.083 0.000 1.293 53 K HN 0.185 nan 8.250 nan 0.000 0.445 54 K N 1.376 121.760 120.400 -0.027 0.000 2.183 54 K HA 0.385 4.705 4.320 -0.001 0.000 0.274 54 K C -0.612 175.980 176.600 -0.014 0.000 1.009 54 K CA -0.908 55.368 56.287 -0.018 0.000 0.888 54 K CB 1.728 34.222 32.500 -0.010 0.000 1.078 54 K HN 0.562 nan 8.250 nan 0.000 0.459 55 V N -0.975 118.943 119.914 0.006 0.000 3.049 55 V HA 0.463 4.583 4.120 -0.001 0.000 0.309 55 V C -0.681 175.468 176.094 0.092 0.000 1.148 55 V CA -1.103 61.232 62.300 0.059 0.000 0.990 55 V CB 1.909 33.758 31.823 0.045 0.000 1.039 55 V HN 0.373 nan 8.190 nan 0.000 0.430 56 V N 4.359 124.371 119.914 0.163 0.000 2.348 56 V HA 0.400 4.520 4.120 -0.001 0.000 0.270 56 V C -0.146 176.103 176.094 0.259 0.000 1.037 56 V CA -0.178 62.214 62.300 0.154 0.000 0.872 56 V CB 0.983 32.873 31.823 0.111 0.000 1.002 56 V HN 0.785 nan 8.190 nan 0.000 0.464 57 L N 5.817 127.162 121.223 0.203 0.000 2.262 57 L HA 0.526 4.865 4.340 -0.001 0.000 0.288 57 L C 0.155 177.126 176.870 0.168 0.000 1.035 57 L CA 0.228 55.214 54.840 0.243 0.000 0.820 57 L CB 0.287 42.432 42.059 0.143 0.000 1.204 57 L HN 0.708 nan 8.230 nan 0.000 0.424 58 D N 5.047 125.546 120.400 0.165 0.000 2.904 58 D HA -0.212 4.428 4.640 -0.001 0.000 0.231 58 D C 1.207 177.554 176.300 0.078 0.000 1.185 58 D CA 1.259 55.319 54.000 0.101 0.000 0.783 58 D CB -0.847 40.005 40.800 0.087 0.000 0.961 58 D HN 1.135 nan 8.370 nan 0.000 0.409 59 G N 0.837 109.680 108.800 0.072 0.000 2.435 59 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.245 59 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.245 59 G C 0.278 175.212 174.900 0.056 0.000 1.073 59 G CA 0.861 45.994 45.100 0.054 0.000 0.638 59 G HN 0.672 nan 8.290 nan 0.000 0.521 60 E N 1.175 121.414 120.200 0.067 0.000 2.249 60 E HA 0.512 4.862 4.350 -0.001 0.000 0.280 60 E C -0.113 176.527 176.600 0.067 0.000 1.016 60 E CA -0.588 55.848 56.400 0.060 0.000 0.830 60 E CB 0.614 30.351 29.700 0.062 0.000 1.081 60 E HN 0.366 nan 8.360 nan 0.000 0.395 61 E N 3.558 123.786 120.200 0.047 0.000 2.259 61 E HA 0.303 4.653 4.350 -0.001 0.000 0.281 61 E C -0.692 175.923 176.600 0.025 0.000 1.027 61 E CA -0.608 55.816 56.400 0.040 0.000 0.838 61 E CB 1.155 30.870 29.700 0.025 0.000 1.066 61 E HN 0.411 nan 8.360 nan 0.000 0.401 62 V N 0.833 120.759 119.914 0.020 0.000 3.105 62 V HA 0.565 4.684 4.120 -0.001 0.000 0.311 62 V C -1.163 174.910 176.094 -0.035 0.000 1.287 62 V CA -1.041 61.246 62.300 -0.021 0.000 1.066 62 V CB 1.732 33.558 31.823 0.006 0.000 1.105 62 V HN 0.747 nan 8.190 nan 0.000 0.462 63 Q N 0.337 120.089 119.800 -0.080 0.000 2.337 63 Q HA 0.708 5.047 4.340 -0.001 0.000 0.270 63 Q C -1.696 174.270 176.000 -0.057 0.000 1.043 63 Q CA -0.663 55.106 55.803 -0.057 0.000 0.794 63 Q CB 2.467 31.169 28.738 -0.059 0.000 1.281 63 Q HN 0.958 nan 8.270 nan 0.000 0.446 64 I N 2.744 123.305 120.570 -0.016 0.000 2.493 64 I HA 0.432 4.602 4.170 -0.001 0.000 0.298 64 I C -1.385 174.737 176.117 0.009 0.000 0.998 64 I CA -0.507 60.798 61.300 0.008 0.000 1.137 64 I CB 1.426 39.433 38.000 0.012 0.000 1.310 64 I HN 0.717 nan 8.210 nan 0.000 0.445 65 D N 8.429 128.834 120.400 0.007 0.000 2.492 65 D HA 0.404 5.043 4.640 -0.001 0.000 0.248 65 D C -1.133 175.174 176.300 0.011 0.000 1.101 65 D CA -0.336 53.670 54.000 0.010 0.000 0.840 65 D CB 1.602 42.398 40.800 -0.008 0.000 1.209 65 D HN 0.408 nan 8.370 nan 0.000 0.524 66 I N 3.974 124.573 120.570 0.048 0.000 2.389 66 I HA 0.204 4.373 4.170 -0.001 0.000 0.288 66 I C -0.383 175.789 176.117 0.092 0.000 0.999 66 I CA -1.041 60.293 61.300 0.057 0.000 1.129 66 I CB 2.032 40.053 38.000 0.035 0.000 1.288 66 I HN 0.217 nan 8.210 nan 0.000 0.444 67 L N 6.543 127.769 121.223 0.005 0.000 2.270 67 L HA 0.366 4.705 4.340 -0.001 0.000 0.286 67 L C -0.246 176.612 176.870 -0.020 0.000 1.059 67 L CA 0.028 54.846 54.840 -0.036 0.000 0.839 67 L CB 0.557 42.523 42.059 -0.155 0.000 1.221 67 L HN 0.439 nan 8.230 nan 0.000 0.431 68 D N 3.429 123.876 120.400 0.078 0.000 2.453 68 D HA 0.130 4.769 4.640 -0.001 0.000 0.223 68 D C -0.007 176.311 176.300 0.029 0.000 1.183 68 D CA -0.101 53.948 54.000 0.081 0.000 0.933 68 D CB 0.419 41.332 40.800 0.188 0.000 1.038 68 D HN 0.648 nan 8.370 nan 0.000 0.513 69 T N 0.249 114.776 114.554 -0.044 0.000 2.918 69 T HA 0.487 4.837 4.350 -0.001 0.000 0.302 69 T C 1.196 175.905 174.700 0.015 0.000 1.045 69 T CA -0.291 61.769 62.100 -0.068 0.000 1.114 69 T CB 1.822 70.621 68.868 -0.113 0.000 0.965 69 T HN 0.234 nan 8.240 nan 0.000 0.540 70 A N 2.255 125.090 122.820 0.025 0.000 1.859 70 A HA 0.571 4.891 4.320 -0.001 0.000 0.212 70 A C 2.182 179.800 177.584 0.056 0.000 1.238 70 A CA 1.026 53.092 52.037 0.047 0.000 0.613 70 A CB -1.263 17.757 19.000 0.033 0.000 0.904 70 A HN 2.141 nan 8.150 nan 0.000 0.457 71 G N -1.903 106.931 108.800 0.057 0.000 2.258 71 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.233 71 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.233 71 G C 0.954 175.876 174.900 0.035 0.000 1.006 71 G CA 0.944 46.093 45.100 0.082 0.000 0.620 71 G HN 0.431 nan 8.290 nan 0.000 0.511 72 Q N 0.736 120.546 119.800 0.016 0.000 2.181 72 Q HA 0.069 4.408 4.340 -0.001 0.000 0.205 72 Q C 1.865 177.809 176.000 -0.094 0.000 0.980 72 Q CA 1.982 57.781 55.803 -0.006 0.000 0.862 72 Q CB -0.093 28.649 28.738 0.006 0.000 0.905 72 Q HN 0.926 nan 8.270 nan 0.000 0.429 73 E N -0.610 119.484 120.200 -0.177 0.000 3.428 73 E HA 0.144 4.494 4.350 -0.001 0.000 0.191 73 E C -1.088 175.123 176.600 -0.648 0.000 0.980 73 E CA -0.263 55.860 56.400 -0.461 0.000 1.305 73 E CB 0.363 29.880 29.700 -0.305 0.000 1.105 73 E HN -0.046 nan 8.360 nan 0.000 0.455 74 D N 1.981 122.156 120.400 -0.376 0.000 2.494 74 D HA 0.161 4.801 4.640 -0.001 0.000 0.217 74 D C -0.415 175.719 176.300 -0.277 0.000 1.153 74 D CA -0.185 53.671 54.000 -0.241 0.000 0.954 74 D CB -0.111 40.691 40.800 0.002 0.000 1.034 74 D HN 0.247 nan 8.370 nan 0.000 0.518 75 Y N 0.669 120.949 120.300 -0.033 0.000 2.279 75 Y HA 0.135 4.684 4.550 -0.000 0.000 0.350 75 Y C 2.112 177.946 175.900 -0.109 0.000 1.288 75 Y CA -0.718 57.350 58.100 -0.052 0.000 1.547 75 Y CB 0.469 38.910 38.460 -0.032 0.000 1.381 75 Y HN 0.320 nan 8.280 nan 0.000 0.630 76 A N 1.144 124.024 122.820 0.100 0.000 1.894 76 A HA -0.370 3.950 4.320 -0.001 0.000 0.220 76 A C 2.272 179.812 177.584 -0.074 0.000 1.237 76 A CA 3.084 55.112 52.037 -0.014 0.000 0.660 76 A CB -1.692 17.312 19.000 0.006 0.000 0.835 76 A HN 0.922 nan 8.150 nan 0.000 0.461 77 A N -0.807 121.997 122.820 -0.027 0.000 1.902 77 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 77 A C 2.182 179.707 177.584 -0.097 0.000 1.181 77 A CA 1.565 53.575 52.037 -0.046 0.000 0.623 77 A CB -0.560 18.436 19.000 -0.007 0.000 0.818 77 A HN 0.553 nan 8.150 nan 0.000 0.443 78 I N -0.697 119.815 120.570 -0.096 0.000 2.202 78 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 78 I C 2.763 178.577 176.117 -0.504 0.000 1.091 78 I CA 1.539 62.752 61.300 -0.144 0.000 1.368 78 I CB -0.393 37.584 38.000 -0.039 0.000 1.058 78 I HN 0.434 nan 8.210 nan 0.000 0.410 79 R N 1.364 121.458 120.500 -0.676 0.000 2.073 79 R HA -0.210 4.129 4.340 -0.001 0.000 0.234 79 R C 1.589 177.176 176.300 -1.188 0.000 1.134 79 R CA 2.202 57.504 56.100 -1.330 0.000 0.952 79 R CB -0.562 29.208 30.300 -0.883 0.000 0.850 79 R HN 0.288 nan 8.270 nan 0.000 0.433 80 D N 0.599 120.664 120.400 -0.558 0.000 2.144 80 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 80 D C 1.640 177.854 176.300 -0.142 0.000 0.984 80 D CA 1.409 55.260 54.000 -0.249 0.000 0.834 80 D CB -0.547 40.190 40.800 -0.106 0.000 0.955 80 D HN 0.374 nan 8.370 nan 0.000 0.465 81 N N 0.476 119.069 118.700 -0.178 0.000 2.058 81 N HA -0.212 4.528 4.740 -0.001 0.000 0.191 81 N C 1.916 177.472 175.510 0.076 0.000 1.037 81 N CA 1.468 54.499 53.050 -0.033 0.000 0.848 81 N CB -0.413 38.068 38.487 -0.011 0.000 1.021 81 N HN 0.430 nan 8.380 nan 0.000 0.422 82 Y N -2.569 117.762 120.300 0.051 0.000 2.516 82 Y HA 0.217 4.767 4.550 -0.000 0.000 0.291 82 Y C 1.790 177.885 175.900 0.324 0.000 1.131 82 Y CA 0.090 58.263 58.100 0.121 0.000 1.281 82 Y CB -0.693 37.811 38.460 0.073 0.000 1.013 82 Y HN 0.029 nan 8.280 nan 0.000 0.554 83 F N 0.990 121.105 119.950 0.275 0.000 2.163 83 F HA -0.069 4.458 4.527 -0.001 0.000 0.297 83 F C 2.760 178.778 175.800 0.363 0.000 1.094 83 F CA 0.658 58.913 58.000 0.425 0.000 1.290 83 F CB -0.098 39.010 39.000 0.180 0.000 1.017 83 F HN 0.001 nan 8.300 nan 0.000 0.483 84 R N -0.256 120.479 120.500 0.393 0.000 2.115 84 R HA -0.142 4.197 4.340 -0.001 0.000 0.230 84 R C 2.382 178.810 176.300 0.214 0.000 1.111 84 R CA 1.311 57.559 56.100 0.246 0.000 0.976 84 R CB -0.206 30.184 30.300 0.150 0.000 0.870 84 R HN 0.054 nan 8.270 nan 0.000 0.445 85 S N -0.532 115.298 115.700 0.218 0.000 2.406 85 S HA 0.082 4.552 4.470 -0.001 0.000 0.224 85 S C 0.904 175.580 174.600 0.126 0.000 1.030 85 S CA 0.446 58.737 58.200 0.152 0.000 0.958 85 S CB -0.108 63.174 63.200 0.137 0.000 0.811 85 S HN 0.470 nan 8.310 nan 0.000 0.489 86 G N 0.612 109.498 108.800 0.144 0.000 2.484 86 G HA2 0.208 4.168 3.960 -0.001 0.000 0.235 86 G HA3 0.208 4.168 3.960 -0.001 0.000 0.235 86 G C 0.220 175.096 174.900 -0.041 0.000 1.282 86 G CA -0.225 44.833 45.100 -0.070 0.000 0.857 86 G HN 0.577 nan 8.290 nan 0.000 0.571 87 E N 0.826 120.961 120.200 -0.109 0.000 2.290 87 E HA 0.183 4.532 4.350 -0.001 0.000 0.197 87 E C 1.232 177.840 176.600 0.012 0.000 0.948 87 E CA 0.385 56.793 56.400 0.014 0.000 0.895 87 E CB 0.778 30.502 29.700 0.040 0.000 0.865 87 E HN 0.533 nan 8.360 nan 0.000 0.486 88 G N 0.484 109.173 108.800 -0.185 0.000 2.571 88 G HA2 0.560 4.520 3.960 -0.001 0.000 0.304 88 G HA3 0.560 4.520 3.960 -0.001 0.000 0.304 88 G C -1.415 173.250 174.900 -0.391 0.000 1.314 88 G CA -0.556 44.482 45.100 -0.103 0.000 0.975 88 G HN -0.076 nan 8.290 nan 0.000 0.485 89 F N 0.224 120.096 119.950 -0.130 0.000 2.529 89 F HA 0.500 5.027 4.527 -0.001 0.000 0.320 89 F C 0.026 175.545 175.800 -0.469 0.000 1.118 89 F CA -0.839 57.000 58.000 -0.269 0.000 0.915 89 F CB 2.502 41.325 39.000 -0.296 0.000 1.161 89 F HN 0.094 nan 8.300 nan 0.000 0.445 90 L N 3.491 124.546 121.223 -0.281 0.000 2.283 90 L HA 0.313 4.653 4.340 -0.001 0.000 0.281 90 L C -0.550 176.116 176.870 -0.340 0.000 1.033 90 L CA -0.502 54.118 54.840 -0.367 0.000 0.848 90 L CB 1.106 42.921 42.059 -0.408 0.000 1.226 90 L HN 0.689 nan 8.230 nan 0.000 0.429 91 C N 5.428 124.448 119.300 -0.468 0.000 2.345 91 C HA 0.380 4.840 4.460 -0.001 0.000 0.349 91 C C 0.602 175.627 174.990 0.059 0.000 1.130 91 C CA -0.468 58.423 59.018 -0.211 0.000 1.574 91 C CB -0.780 26.885 27.740 -0.126 0.000 2.108 91 C HN 0.503 nan 8.230 nan 0.000 0.516 92 V N 7.438 127.361 119.914 0.016 0.000 2.567 92 V HA 0.667 4.786 4.120 -0.001 0.000 0.289 92 V C 0.033 176.283 176.094 0.261 0.000 1.049 92 V CA -0.183 62.163 62.300 0.077 0.000 0.969 92 V CB 1.125 32.923 31.823 -0.042 0.000 0.995 92 V HN 0.780 nan 8.190 nan 0.000 0.471 93 F N 1.094 121.135 119.950 0.151 0.000 2.715 93 F HA 0.790 5.316 4.527 -0.001 0.000 0.318 93 F C -0.424 175.477 175.800 0.167 0.000 1.141 93 F CA -1.076 57.043 58.000 0.198 0.000 0.950 93 F CB 1.823 41.006 39.000 0.305 0.000 1.374 93 F HN 0.342 nan 8.300 nan 0.000 0.477 94 S N 1.469 117.344 115.700 0.292 0.000 2.433 94 S HA 0.401 4.870 4.470 -0.001 0.000 0.310 94 S C 0.968 175.713 174.600 0.243 0.000 1.097 94 S CA -0.633 57.637 58.200 0.116 0.000 1.103 94 S CB 0.379 63.672 63.200 0.154 0.000 0.992 94 S HN 0.861 nan 8.310 nan 0.000 0.469 95 I N 3.233 123.831 120.570 0.046 0.000 2.700 95 I HA 0.002 4.171 4.170 -0.001 0.000 0.261 95 I C 1.631 177.834 176.117 0.144 0.000 1.219 95 I CA 1.536 62.936 61.300 0.167 0.000 1.463 95 I CB -0.793 37.240 38.000 0.055 0.000 1.092 95 I HN 0.683 nan 8.210 nan 0.000 0.452 96 T N -2.333 112.291 114.554 0.118 0.000 3.163 96 T HA 0.276 4.626 4.350 -0.001 0.000 0.252 96 T C 0.236 175.006 174.700 0.116 0.000 1.056 96 T CA -0.259 61.897 62.100 0.094 0.000 0.947 96 T CB -0.197 68.712 68.868 0.068 0.000 1.016 96 T HN 0.356 nan 8.240 nan 0.000 0.554 97 E N 0.666 120.968 120.200 0.170 0.000 2.502 97 E HA 0.453 4.802 4.350 -0.001 0.000 0.261 97 E C 0.565 177.288 176.600 0.205 0.000 0.974 97 E CA -0.406 56.096 56.400 0.170 0.000 0.795 97 E CB 1.139 30.947 29.700 0.179 0.000 1.385 97 E HN 0.088 nan 8.360 nan 0.000 0.400 98 M N 2.844 122.533 119.600 0.148 0.000 2.202 98 M HA -0.111 4.369 4.480 -0.001 0.000 0.262 98 M C 0.947 177.349 176.300 0.170 0.000 1.063 98 M CA 1.949 57.339 55.300 0.149 0.000 1.097 98 M CB 0.030 32.685 32.600 0.092 0.000 1.382 98 M HN 0.580 nan 8.290 nan 0.000 0.413 99 E N -0.603 119.681 120.200 0.140 0.000 2.077 99 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 99 E C 1.967 178.653 176.600 0.143 0.000 0.989 99 E CA 1.747 58.217 56.400 0.118 0.000 0.800 99 E CB -0.305 29.456 29.700 0.101 0.000 0.746 99 E HN 0.765 nan 8.360 nan 0.000 0.452 100 S N 0.611 116.438 115.700 0.210 0.000 2.399 100 S HA -0.193 4.277 4.470 -0.001 0.000 0.231 100 S C 1.903 176.656 174.600 0.255 0.000 1.022 100 S CA 0.788 59.156 58.200 0.279 0.000 0.983 100 S CB -0.438 62.976 63.200 0.356 0.000 0.803 100 S HN 0.318 nan 8.310 nan 0.000 0.480 101 F N 3.037 122.980 119.950 -0.011 0.000 2.113 101 F HA 0.215 4.742 4.527 -0.000 0.000 0.297 101 F C 2.523 178.201 175.800 -0.204 0.000 1.103 101 F CA 0.711 58.471 58.000 -0.401 0.000 1.248 101 F CB -1.001 37.655 39.000 -0.574 0.000 0.999 101 F HN 0.275 nan 8.300 nan 0.000 0.475 102 A N 0.576 123.293 122.820 -0.173 0.000 1.940 102 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 102 A C 2.394 179.863 177.584 -0.192 0.000 1.176 102 A CA 1.782 53.685 52.037 -0.223 0.000 0.631 102 A CB -1.588 17.384 19.000 -0.047 0.000 0.814 102 A HN 0.514 nan 8.150 nan 0.000 0.446 103 A N -0.127 122.640 122.820 -0.088 0.000 2.019 103 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 103 A C 2.345 179.860 177.584 -0.113 0.000 1.164 103 A CA 2.290 54.261 52.037 -0.109 0.000 0.644 103 A CB -1.453 17.550 19.000 0.006 0.000 0.805 103 A HN 0.845 nan 8.150 nan 0.000 0.449 104 T N -1.868 112.731 114.554 0.074 0.000 2.822 104 T HA -0.100 4.250 4.350 -0.001 0.000 0.270 104 T C 1.792 176.659 174.700 0.279 0.000 1.064 104 T CA 1.700 64.005 62.100 0.342 0.000 1.131 104 T CB -0.584 68.452 68.868 0.280 0.000 0.858 104 T HN 0.614 nan 8.240 nan 0.000 0.483 105 A N 1.935 124.823 122.820 0.112 0.000 2.015 105 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 105 A C 2.156 179.671 177.584 -0.114 0.000 1.163 105 A CA 1.496 53.591 52.037 0.097 0.000 0.646 105 A CB -0.520 18.529 19.000 0.081 0.000 0.806 105 A HN 0.516 nan 8.150 nan 0.000 0.448 106 D N -0.524 119.746 120.400 -0.216 0.000 2.123 106 D HA -0.080 4.560 4.640 -0.001 0.000 0.200 106 D C 1.548 177.690 176.300 -0.264 0.000 0.976 106 D CA 1.047 54.867 54.000 -0.300 0.000 0.831 106 D CB -0.461 40.071 40.800 -0.447 0.000 0.974 106 D HN 0.458 nan 8.370 nan 0.000 0.469 107 F N 1.198 121.156 119.950 0.014 0.000 2.102 107 F HA -0.074 4.453 4.527 -0.001 0.000 0.298 107 F C 2.512 178.223 175.800 -0.148 0.000 1.105 107 F CA 0.613 58.618 58.000 0.009 0.000 1.239 107 F CB -0.783 38.265 39.000 0.081 0.000 0.991 107 F HN -0.139 nan 8.300 nan 0.000 0.474 108 R N 0.943 121.431 120.500 -0.020 0.000 2.097 108 R HA -0.217 4.122 4.340 -0.001 0.000 0.236 108 R C 2.116 178.175 176.300 -0.402 0.000 1.135 108 R CA 2.161 58.033 56.100 -0.379 0.000 0.934 108 R CB -0.933 28.750 30.300 -1.029 0.000 0.846 108 R HN 0.415 nan 8.270 nan 0.000 0.431 109 E N -0.598 119.408 120.200 -0.323 0.000 2.033 109 E HA -0.264 4.086 4.350 -0.001 0.000 0.199 109 E C 1.901 178.399 176.600 -0.169 0.000 1.011 109 E CA 1.690 57.945 56.400 -0.242 0.000 0.815 109 E CB -0.038 29.559 29.700 -0.173 0.000 0.755 109 E HN 0.396 nan 8.360 nan 0.000 0.451 110 Q N 0.119 119.866 119.800 -0.089 0.000 2.170 110 Q HA -0.141 4.199 4.340 -0.001 0.000 0.203 110 Q C 2.296 178.270 176.000 -0.044 0.000 0.976 110 Q CA 1.048 56.867 55.803 0.027 0.000 0.858 110 Q CB -0.304 28.569 28.738 0.226 0.000 0.907 110 Q HN 0.486 nan 8.270 nan 0.000 0.433 111 I N 0.171 120.537 120.570 -0.339 0.000 2.315 111 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 111 I C 1.992 177.877 176.117 -0.387 0.000 1.117 111 I CA 0.808 61.710 61.300 -0.664 0.000 1.404 111 I CB -0.171 37.185 38.000 -1.074 0.000 1.071 111 I HN 0.120 nan 8.210 nan 0.000 0.419 112 L N -0.004 121.031 121.223 -0.313 0.000 2.395 112 L HA -0.067 4.272 4.340 -0.001 0.000 0.218 112 L C 2.629 179.417 176.870 -0.137 0.000 1.130 112 L CA 0.588 55.288 54.840 -0.234 0.000 0.826 112 L CB -0.508 41.389 42.059 -0.270 0.000 0.941 112 L HN 0.229 nan 8.230 nan 0.000 0.451 113 R N 0.651 121.089 120.500 -0.103 0.000 2.062 113 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 113 R C 2.303 178.595 176.300 -0.013 0.000 1.128 113 R CA 1.716 57.786 56.100 -0.050 0.000 0.960 113 R CB -0.017 30.266 30.300 -0.029 0.000 0.855 113 R HN 0.346 nan 8.270 nan 0.000 0.432 114 V N -1.169 118.759 119.914 0.024 0.000 2.591 114 V HA -0.018 4.102 4.120 -0.001 0.000 0.249 114 V C 1.440 177.562 176.094 0.048 0.000 1.053 114 V CA 1.367 63.703 62.300 0.059 0.000 1.068 114 V CB -0.381 31.526 31.823 0.139 0.000 0.689 114 V HN 0.163 nan 8.190 nan 0.000 0.462 115 K N 0.128 120.541 120.400 0.022 0.000 2.444 115 K HA 0.155 4.475 4.320 -0.001 0.000 0.193 115 K C 0.118 176.719 176.600 0.001 0.000 1.024 115 K CA 0.291 56.594 56.287 0.026 0.000 1.077 115 K CB -0.151 32.358 32.500 0.016 0.000 0.833 115 K HN 0.616 nan 8.250 nan 0.000 0.517 116 E N 2.318 122.508 120.200 -0.016 0.000 2.106 116 E HA -0.233 4.116 4.350 -0.001 0.000 0.175 116 E C -0.675 175.909 176.600 -0.028 0.000 1.448 116 E CA 0.589 56.975 56.400 -0.023 0.000 0.672 116 E CB -0.988 28.708 29.700 -0.008 0.000 1.057 116 E HN 0.269 nan 8.360 nan 0.000 0.321 117 D N -0.249 120.120 120.400 -0.050 0.000 2.836 117 D HA 0.117 4.757 4.640 -0.001 0.000 0.215 117 D C -0.139 176.108 176.300 -0.088 0.000 1.255 117 D CA -0.579 53.391 54.000 -0.050 0.000 0.822 117 D CB 1.230 42.015 40.800 -0.025 0.000 1.656 117 D HN -0.055 nan 8.370 nan 0.000 0.511 118 E N 1.777 121.928 120.200 -0.082 0.000 2.476 118 E HA 0.125 4.475 4.350 -0.001 0.000 0.196 118 E C -0.056 176.482 176.600 -0.104 0.000 1.029 118 E CA 0.067 56.398 56.400 -0.115 0.000 0.896 118 E CB 0.021 29.665 29.700 -0.093 0.000 1.012 118 E HN 0.499 nan 8.360 nan 0.000 0.475 119 N N 0.715 119.375 118.700 -0.066 0.000 2.646 119 N HA 0.076 4.816 4.740 -0.001 0.000 0.296 119 N C -1.124 174.388 175.510 0.003 0.000 1.886 119 N CA -0.069 52.961 53.050 -0.034 0.000 0.855 119 N CB 1.125 39.605 38.487 -0.011 0.000 1.336 119 N HN -0.149 nan 8.380 nan 0.000 0.496 120 V N 1.662 121.576 119.914 0.000 0.000 2.686 120 V HA 0.475 4.595 4.120 -0.001 0.000 0.295 120 V C -2.159 174.029 176.094 0.158 0.000 1.057 120 V CA -1.716 60.630 62.300 0.078 0.000 1.012 120 V CB 1.104 32.970 31.823 0.073 0.000 1.006 120 V HN 0.248 nan 8.190 nan 0.000 0.477 121 P HA 0.143 nan 4.420 nan 0.000 0.261 121 P C -1.303 176.187 177.300 0.316 0.000 1.183 121 P CA 0.834 64.045 63.100 0.184 0.000 0.761 121 P CB -0.118 31.651 31.700 0.115 0.000 0.785 122 F N 3.870 123.870 119.950 0.084 0.000 2.641 122 F HA 0.530 5.057 4.527 -0.001 0.000 0.308 122 F C -2.015 173.842 175.800 0.094 0.000 1.105 122 F CA -0.939 57.121 58.000 0.100 0.000 0.964 122 F CB 1.399 40.427 39.000 0.047 0.000 1.294 122 F HN 0.002 nan 8.300 nan 0.000 0.442 123 L N 5.738 126.958 121.223 -0.005 0.000 2.436 123 L HA 0.510 4.849 4.340 -0.001 0.000 0.268 123 L C -1.584 175.354 176.870 0.113 0.000 0.974 123 L CA -0.831 54.072 54.840 0.105 0.000 0.826 123 L CB 1.816 43.834 42.059 -0.068 0.000 1.291 123 L HN 0.646 nan 8.230 nan 0.000 0.406 124 L N 5.379 126.846 121.223 0.406 0.000 2.257 124 L HA 0.499 4.838 4.340 -0.001 0.000 0.290 124 L C -0.714 176.406 176.870 0.417 0.000 1.044 124 L CA -0.096 55.077 54.840 0.555 0.000 0.810 124 L CB 1.300 43.782 42.059 0.705 0.000 1.193 124 L HN 0.286 nan 8.230 nan 0.000 0.425 125 V N 4.818 124.894 119.914 0.269 0.000 2.378 125 V HA 0.583 4.702 4.120 -0.001 0.000 0.288 125 V C 0.657 176.629 176.094 -0.202 0.000 1.016 125 V CA -0.501 61.792 62.300 -0.013 0.000 0.840 125 V CB 1.315 33.053 31.823 -0.143 0.000 0.994 125 V HN 0.865 nan 8.190 nan 0.000 0.431 126 G N 3.802 112.364 108.800 -0.396 0.000 2.475 126 G HA2 0.253 4.213 3.960 -0.001 0.000 0.322 126 G HA3 0.253 4.213 3.960 -0.001 0.000 0.322 126 G C -0.198 174.382 174.900 -0.533 0.000 1.044 126 G CA -0.354 44.172 45.100 -0.956 0.000 1.047 126 G HN 0.658 nan 8.290 nan 0.000 0.436 127 N N 1.680 120.101 118.700 -0.464 0.000 2.434 127 N HA 0.196 4.936 4.740 -0.001 0.000 0.266 127 N C 0.090 175.502 175.510 -0.163 0.000 1.223 127 N CA -0.428 52.479 53.050 -0.237 0.000 0.972 127 N CB 0.408 38.807 38.487 -0.147 0.000 1.207 127 N HN 0.439 nan 8.380 nan 0.000 0.525 128 K N -0.409 119.927 120.400 -0.107 0.000 3.218 128 K HA -0.125 4.195 4.320 -0.001 0.000 0.276 128 K C 0.757 177.312 176.600 -0.075 0.000 1.173 128 K CA 0.595 56.839 56.287 -0.072 0.000 0.812 128 K CB -1.926 30.560 32.500 -0.023 0.000 1.275 128 K HN 0.684 nan 8.250 nan 0.000 0.504 129 S N -0.077 115.564 115.700 -0.097 0.000 2.547 129 S HA -0.142 4.328 4.470 -0.001 0.000 0.235 129 S C 1.289 175.849 174.600 -0.067 0.000 0.980 129 S CA 1.159 59.310 58.200 -0.080 0.000 0.941 129 S CB -0.105 63.036 63.200 -0.097 0.000 0.763 129 S HN 0.512 nan 8.310 nan 0.000 0.532 130 D N 1.109 121.463 120.400 -0.078 0.000 2.349 130 D HA -0.015 4.625 4.640 -0.001 0.000 0.215 130 D C 0.971 177.244 176.300 -0.045 0.000 1.016 130 D CA 0.155 54.112 54.000 -0.072 0.000 0.870 130 D CB -0.155 40.580 40.800 -0.107 0.000 0.917 130 D HN 0.462 nan 8.370 nan 0.000 0.524 131 L N 1.220 122.424 121.223 -0.032 0.000 3.036 131 L HA 0.182 4.522 4.340 -0.001 0.000 0.237 131 L C 1.579 178.446 176.870 -0.004 0.000 1.319 131 L CA -0.297 54.537 54.840 -0.010 0.000 1.112 131 L CB 0.508 42.570 42.059 0.005 0.000 1.480 131 L HN -0.166 nan 8.230 nan 0.000 0.506 132 E N 1.074 121.267 120.200 -0.011 0.000 2.147 132 E HA -0.264 4.086 4.350 -0.001 0.000 0.199 132 E C 1.396 177.996 176.600 0.001 0.000 1.005 132 E CA 1.744 58.140 56.400 -0.006 0.000 0.810 132 E CB 0.167 29.860 29.700 -0.011 0.000 0.736 132 E HN 0.412 nan 8.360 nan 0.000 0.460 133 D N -0.165 120.236 120.400 0.002 0.000 2.263 133 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 133 D C 0.953 177.259 176.300 0.011 0.000 0.971 133 D CA 1.013 55.016 54.000 0.006 0.000 0.867 133 D CB -0.020 40.784 40.800 0.006 0.000 0.929 133 D HN 0.306 nan 8.370 nan 0.000 0.492 134 K N 0.266 120.676 120.400 0.015 0.000 2.399 134 K HA 0.117 4.437 4.320 -0.001 0.000 0.204 134 K C 0.679 177.296 176.600 0.028 0.000 1.023 134 K CA -0.413 55.888 56.287 0.023 0.000 1.127 134 K CB 0.986 33.504 32.500 0.030 0.000 0.856 134 K HN -0.070 nan 8.250 nan 0.000 0.514 135 R N 1.674 122.187 120.500 0.022 0.000 2.537 135 R HA -0.086 4.254 4.340 -0.001 0.000 0.281 135 R C 0.335 176.649 176.300 0.024 0.000 0.988 135 R CA 0.923 57.038 56.100 0.026 0.000 1.077 135 R CB 0.424 30.733 30.300 0.015 0.000 0.932 135 R HN 0.252 nan 8.270 nan 0.000 0.409 136 Q N 2.179 122.000 119.800 0.034 0.000 2.322 136 Q HA 0.160 4.500 4.340 -0.001 0.000 0.250 136 Q C -0.574 175.417 176.000 -0.014 0.000 0.853 136 Q CA 0.063 55.880 55.803 0.023 0.000 0.951 136 Q CB 1.394 30.162 28.738 0.050 0.000 1.114 136 Q HN 0.399 nan 8.270 nan 0.000 0.523 137 V N 2.319 122.221 119.914 -0.021 0.000 2.384 137 V HA 0.248 4.368 4.120 -0.001 0.000 0.287 137 V C 0.074 176.090 176.094 -0.130 0.000 1.020 137 V CA -0.755 61.453 62.300 -0.154 0.000 0.850 137 V CB 1.407 33.099 31.823 -0.219 0.000 0.987 137 V HN 0.215 nan 8.190 nan 0.000 0.436 138 S N 3.914 119.507 115.700 -0.177 0.000 2.580 138 S HA 0.295 4.765 4.470 -0.001 0.000 0.274 138 S C 1.110 175.631 174.600 -0.132 0.000 1.329 138 S CA -0.549 57.581 58.200 -0.117 0.000 1.036 138 S CB 1.609 64.746 63.200 -0.105 0.000 0.919 138 S HN 0.359 nan 8.310 nan 0.000 0.515 139 V N 2.104 121.995 119.914 -0.038 0.000 2.332 139 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 139 V C 2.769 178.820 176.094 -0.071 0.000 1.055 139 V CA 2.386 64.699 62.300 0.022 0.000 1.038 139 V CB -1.216 30.656 31.823 0.082 0.000 0.651 139 V HN 1.084 nan 8.190 nan 0.000 0.450 140 E N 0.212 120.368 120.200 -0.074 0.000 2.058 140 E HA -0.324 4.026 4.350 -0.001 0.000 0.194 140 E C 2.250 178.764 176.600 -0.142 0.000 0.997 140 E CA 1.978 58.328 56.400 -0.084 0.000 0.801 140 E CB -0.174 29.488 29.700 -0.063 0.000 0.746 140 E HN 0.739 nan 8.360 nan 0.000 0.450 141 E N -0.137 119.947 120.200 -0.192 0.000 2.031 141 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 141 E C 1.971 178.386 176.600 -0.308 0.000 0.994 141 E CA 1.272 57.531 56.400 -0.234 0.000 0.800 141 E CB -0.237 29.285 29.700 -0.296 0.000 0.752 141 E HN 0.354 nan 8.360 nan 0.000 0.447 142 A N 1.120 123.628 122.820 -0.520 0.000 1.902 142 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 142 A C 2.128 179.338 177.584 -0.625 0.000 1.181 142 A CA 1.756 53.398 52.037 -0.658 0.000 0.623 142 A CB -0.492 17.888 19.000 -1.034 0.000 0.818 142 A HN 0.213 nan 8.150 nan 0.000 0.443 143 K N -0.245 119.871 120.400 -0.474 0.000 2.147 143 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 143 K C 2.048 178.569 176.600 -0.132 0.000 1.049 143 K CA 1.294 57.474 56.287 -0.178 0.000 0.936 143 K CB -0.164 32.336 32.500 -0.000 0.000 0.722 143 K HN 0.559 nan 8.250 nan 0.000 0.446 144 N N 1.241 119.846 118.700 -0.158 0.000 2.142 144 N HA -0.195 4.545 4.740 -0.001 0.000 0.186 144 N C 1.887 177.280 175.510 -0.195 0.000 1.023 144 N CA 1.164 54.134 53.050 -0.133 0.000 0.852 144 N CB -0.031 38.387 38.487 -0.115 0.000 0.998 144 N HN 0.208 nan 8.380 nan 0.000 0.424 145 R N 0.524 120.858 120.500 -0.277 0.000 2.073 145 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 145 R C 2.186 178.123 176.300 -0.604 0.000 1.134 145 R CA 1.552 57.336 56.100 -0.527 0.000 0.952 145 R CB -0.373 29.555 30.300 -0.619 0.000 0.850 145 R HN 0.236 nan 8.270 nan 0.000 0.433 146 A N 0.923 123.540 122.820 -0.338 0.000 1.940 146 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 146 A C 2.063 179.633 177.584 -0.024 0.000 1.176 146 A CA 1.693 53.674 52.037 -0.094 0.000 0.631 146 A CB -0.611 18.446 19.000 0.095 0.000 0.814 146 A HN 0.575 nan 8.150 nan 0.000 0.446 147 E N -0.437 119.730 120.200 -0.055 0.000 2.106 147 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 147 E C 2.156 178.749 176.600 -0.012 0.000 0.984 147 E CA 1.192 57.584 56.400 -0.012 0.000 0.806 147 E CB -0.145 29.543 29.700 -0.021 0.000 0.750 147 E HN 0.778 nan 8.360 nan 0.000 0.458 148 Q N -0.756 118.998 119.800 -0.077 0.000 2.084 148 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 148 Q C 1.604 177.684 176.000 0.133 0.000 0.978 148 Q CA 1.332 57.119 55.803 -0.027 0.000 0.844 148 Q CB -0.065 28.601 28.738 -0.121 0.000 0.898 148 Q HN 0.421 nan 8.270 nan 0.000 0.426 149 W N 0.380 121.632 121.300 -0.080 0.000 3.047 149 W HA 0.107 4.767 4.660 -0.000 0.000 0.250 149 W C 0.403 176.859 176.519 -0.104 0.000 1.314 149 W CA 0.136 57.400 57.345 -0.134 0.000 1.540 149 W CB -0.816 28.513 29.460 -0.218 0.000 1.127 149 W HN 0.253 nan 8.180 nan 0.000 0.679 150 N N -0.038 118.754 118.700 0.153 0.000 2.746 150 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 150 N C -0.934 174.644 175.510 0.114 0.000 1.055 150 N CA 1.078 54.186 53.050 0.097 0.000 0.699 150 N CB -1.141 37.382 38.487 0.061 0.000 0.919 150 N HN -0.027 nan 8.380 nan 0.000 0.548 151 V N -2.878 117.131 119.914 0.160 0.000 3.181 151 V HA 0.712 4.832 4.120 -0.001 0.000 0.308 151 V C -0.077 176.140 176.094 0.205 0.000 1.214 151 V CA -1.301 61.121 62.300 0.204 0.000 1.053 151 V CB 2.079 34.095 31.823 0.321 0.000 1.069 151 V HN 0.166 nan 8.190 nan 0.000 0.441 152 N N 0.883 119.707 118.700 0.206 0.000 2.509 152 N HA 0.430 5.169 4.740 -0.001 0.000 0.287 152 N C -1.530 174.138 175.510 0.264 0.000 1.121 152 N CA -0.105 53.056 53.050 0.185 0.000 0.977 152 N CB 1.679 40.236 38.487 0.116 0.000 1.167 152 N HN 0.926 nan 8.380 nan 0.000 0.476 153 Y N 1.044 121.405 120.300 0.102 0.000 2.352 153 Y HA 0.498 5.048 4.550 -0.001 0.000 0.339 153 Y C -1.118 174.820 175.900 0.063 0.000 0.992 153 Y CA -0.706 57.463 58.100 0.114 0.000 1.100 153 Y CB 0.868 39.396 38.460 0.115 0.000 1.192 153 Y HN 0.163 nan 8.280 nan 0.000 0.458 154 V N 5.875 125.449 119.914 -0.567 0.000 2.760 154 V HA 0.364 4.484 4.120 -0.001 0.000 0.309 154 V C -0.918 174.744 176.094 -0.719 0.000 1.077 154 V CA -1.153 60.816 62.300 -0.551 0.000 0.910 154 V CB 1.994 33.665 31.823 -0.253 0.000 1.008 154 V HN 0.737 nan 8.190 nan 0.000 0.424 155 E N 2.446 122.297 120.200 -0.582 0.000 2.175 155 E HA 0.599 4.949 4.350 -0.001 0.000 0.278 155 E C -0.344 176.102 176.600 -0.258 0.000 0.969 155 E CA -0.347 55.804 56.400 -0.415 0.000 0.796 155 E CB 2.096 31.627 29.700 -0.282 0.000 1.104 155 E HN 0.875 nan 8.360 nan 0.000 0.395 156 T N -0.858 113.561 114.554 -0.224 0.000 2.926 156 T HA 0.552 4.902 4.350 -0.001 0.000 0.289 156 T C -0.321 174.297 174.700 -0.137 0.000 1.054 156 T CA -0.926 61.079 62.100 -0.158 0.000 1.015 156 T CB 1.833 70.615 68.868 -0.142 0.000 1.167 156 T HN 0.213 nan 8.240 nan 0.000 0.526 157 S N -0.435 115.195 115.700 -0.116 0.000 2.721 157 S HA 0.564 5.034 4.470 -0.001 0.000 0.264 157 S C 1.028 175.536 174.600 -0.153 0.000 1.161 157 S CA -0.178 57.938 58.200 -0.141 0.000 1.113 157 S CB 0.354 63.462 63.200 -0.155 0.000 1.079 157 S HN 1.129 nan 8.310 nan 0.000 0.479 158 A N 4.560 127.304 122.820 -0.126 0.000 2.125 158 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 158 A C 1.973 179.339 177.584 -0.363 0.000 1.156 158 A CA 1.533 53.533 52.037 -0.062 0.000 0.671 158 A CB -0.293 18.798 19.000 0.152 0.000 0.794 158 A HN 0.779 nan 8.150 nan 0.000 0.459 159 K N -0.477 119.446 120.400 -0.796 0.000 2.021 159 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 159 K C 2.032 178.328 176.600 -0.508 0.000 1.047 159 K CA 1.740 57.264 56.287 -1.271 0.000 0.943 159 K CB -0.213 31.623 32.500 -1.106 0.000 0.725 159 K HN 0.530 nan 8.250 nan 0.000 0.439 160 T N -2.239 112.130 114.554 -0.310 0.000 3.100 160 T HA 0.096 4.445 4.350 -0.001 0.000 0.253 160 T C 0.892 175.524 174.700 -0.113 0.000 1.118 160 T CA 0.410 62.409 62.100 -0.169 0.000 1.058 160 T CB 0.034 68.823 68.868 -0.132 0.000 0.953 160 T HN 0.464 nan 8.240 nan 0.000 0.515 161 R N -0.244 120.188 120.500 -0.114 0.000 3.892 161 R HA -0.145 4.195 4.340 -0.001 0.000 0.441 161 R C 0.188 176.465 176.300 -0.038 0.000 1.052 161 R CA 0.398 56.469 56.100 -0.048 0.000 1.190 161 R CB -2.175 28.110 30.300 -0.026 0.000 1.808 161 R HN 0.671 nan 8.270 nan 0.000 0.538 162 A N 1.120 123.901 122.820 -0.065 0.000 2.524 162 A HA 0.236 4.555 4.320 -0.001 0.000 0.250 162 A C 0.803 178.354 177.584 -0.055 0.000 1.078 162 A CA 1.077 53.078 52.037 -0.061 0.000 0.761 162 A CB -0.201 18.753 19.000 -0.077 0.000 1.012 162 A HN 0.680 nan 8.150 nan 0.000 0.500 163 N N 0.615 119.290 118.700 -0.042 0.000 2.815 163 N HA -0.227 4.513 4.740 -0.001 0.000 0.247 163 N C 0.880 176.388 175.510 -0.002 0.000 1.030 163 N CA 0.637 53.663 53.050 -0.040 0.000 0.881 163 N CB -1.215 37.220 38.487 -0.086 0.000 1.134 163 N HN 0.444 nan 8.380 nan 0.000 0.582 164 V N 0.541 120.483 119.914 0.047 0.000 2.295 164 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 164 V C 1.971 178.249 176.094 0.306 0.000 1.049 164 V CA 2.249 64.642 62.300 0.154 0.000 1.024 164 V CB -0.307 31.632 31.823 0.193 0.000 0.648 164 V HN 0.308 nan 8.190 nan 0.000 0.447 165 D N -0.216 120.358 120.400 0.291 0.000 2.117 165 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 165 D C 2.170 178.672 176.300 0.336 0.000 0.987 165 D CA 1.314 55.565 54.000 0.419 0.000 0.829 165 D CB -0.229 40.654 40.800 0.139 0.000 0.961 165 D HN 0.384 nan 8.370 nan 0.000 0.460 166 K N 0.803 121.280 120.400 0.129 0.000 2.020 166 K HA -0.187 4.133 4.320 -0.001 0.000 0.212 166 K C 2.211 178.849 176.600 0.062 0.000 1.050 166 K CA 2.029 58.360 56.287 0.072 0.000 0.929 166 K CB -0.181 32.317 32.500 -0.003 0.000 0.714 166 K HN 0.131 nan 8.250 nan 0.000 0.443 167 V N -1.230 118.660 119.914 -0.039 0.000 2.287 167 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 167 V C 2.120 178.053 176.094 -0.268 0.000 1.053 167 V CA 1.749 63.929 62.300 -0.200 0.000 1.027 167 V CB -1.105 30.495 31.823 -0.372 0.000 0.646 167 V HN 0.159 nan 8.190 nan 0.000 0.447 168 F N -0.004 119.847 119.950 -0.166 0.000 2.146 168 F HA 0.105 4.631 4.527 -0.001 0.000 0.298 168 F C 2.135 177.819 175.800 -0.193 0.000 1.096 168 F CA 1.806 59.597 58.000 -0.348 0.000 1.275 168 F CB -0.709 37.723 39.000 -0.948 0.000 1.008 168 F HN 0.099 nan 8.300 nan 0.000 0.480 169 F N 0.230 120.213 119.950 0.055 0.000 2.259 169 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 169 F C 2.057 177.851 175.800 -0.011 0.000 1.088 169 F CA 1.065 59.097 58.000 0.052 0.000 1.358 169 F CB -0.634 38.419 39.000 0.088 0.000 1.040 169 F HN -0.115 nan 8.300 nan 0.000 0.505 170 D N -0.270 120.212 120.400 0.137 0.000 2.149 170 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 170 D C 2.226 178.518 176.300 -0.012 0.000 0.972 170 D CA 0.659 54.689 54.000 0.051 0.000 0.835 170 D CB -0.401 40.415 40.800 0.027 0.000 0.966 170 D HN 0.139 nan 8.370 nan 0.000 0.476 171 L N 0.115 121.301 121.223 -0.062 0.000 2.056 171 L HA -0.059 4.281 4.340 -0.001 0.000 0.207 171 L C 2.055 178.855 176.870 -0.116 0.000 1.078 171 L CA 1.461 56.246 54.840 -0.092 0.000 0.749 171 L CB -0.386 41.577 42.059 -0.161 0.000 0.901 171 L HN -0.010 nan 8.230 nan 0.000 0.433 172 M N -0.983 118.524 119.600 -0.155 0.000 2.086 172 M HA -0.215 4.264 4.480 -0.001 0.000 0.261 172 M C 2.367 178.486 176.300 -0.302 0.000 1.067 172 M CA 1.732 56.851 55.300 -0.302 0.000 1.116 172 M CB -0.457 31.955 32.600 -0.314 0.000 1.348 172 M HN 0.207 nan 8.290 nan 0.000 0.407 173 R N 0.129 120.545 120.500 -0.139 0.000 2.139 173 R HA -0.182 4.158 4.340 -0.001 0.000 0.243 173 R C 1.901 178.160 176.300 -0.069 0.000 1.145 173 R CA 1.409 57.462 56.100 -0.078 0.000 0.976 173 R CB -0.430 29.871 30.300 0.002 0.000 0.866 173 R HN 0.566 nan 8.270 nan 0.000 0.449 174 E N 0.312 120.477 120.200 -0.059 0.000 2.112 174 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 174 E C 2.020 178.600 176.600 -0.034 0.000 0.979 174 E CA 0.699 57.087 56.400 -0.020 0.000 0.814 174 E CB 0.059 29.768 29.700 0.015 0.000 0.762 174 E HN 0.328 nan 8.360 nan 0.000 0.460 175 I N 0.872 121.385 120.570 -0.094 0.000 2.286 175 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 175 I C 2.701 178.773 176.117 -0.075 0.000 1.104 175 I CA 0.719 61.972 61.300 -0.080 0.000 1.397 175 I CB -0.219 37.705 38.000 -0.127 0.000 1.072 175 I HN 0.016 nan 8.210 nan 0.000 0.417 176 R N 1.681 122.064 120.500 -0.196 0.000 2.152 176 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 176 R C 2.076 178.380 176.300 0.007 0.000 1.117 176 R CA 1.604 57.666 56.100 -0.063 0.000 0.981 176 R CB -0.112 30.121 30.300 -0.112 0.000 0.870 176 R HN 0.357 nan 8.270 nan 0.000 0.451 177 A N 0.658 123.472 122.820 -0.009 0.000 1.935 177 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 177 A C 2.135 179.734 177.584 0.024 0.000 1.178 177 A CA 0.833 52.878 52.037 0.013 0.000 0.640 177 A CB -0.301 18.705 19.000 0.011 0.000 0.825 177 A HN 0.231 nan 8.150 nan 0.000 0.447 178 R N 0.616 121.131 120.500 0.025 0.000 2.148 178 R HA 0.013 4.353 4.340 -0.001 0.000 0.227 178 R C 1.598 177.924 176.300 0.043 0.000 1.103 178 R CA 1.668 57.789 56.100 0.036 0.000 0.983 178 R CB -0.433 29.893 30.300 0.044 0.000 0.874 178 R HN 0.505 nan 8.270 nan 0.000 0.451 179 K N -0.747 119.684 120.400 0.051 0.000 2.366 179 K HA 0.038 4.357 4.320 -0.001 0.000 0.198 179 K C 1.801 178.429 176.600 0.047 0.000 1.044 179 K CA 1.011 57.333 56.287 0.059 0.000 0.973 179 K CB 0.068 32.621 32.500 0.087 0.000 0.767 179 K HN 0.232 nan 8.250 nan 0.000 0.475 180 M N 0.223 119.848 119.600 0.041 0.000 2.248 180 M HA -0.084 4.395 4.480 -0.001 0.000 0.265 180 M C 1.611 177.928 176.300 0.029 0.000 1.079 180 M CA 1.377 56.698 55.300 0.034 0.000 1.150 180 M CB 0.055 32.674 32.600 0.032 0.000 1.366 180 M HN 0.095 nan 8.290 nan 0.000 0.433 181 E N 0.719 120.936 120.200 0.028 0.000 2.058 181 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 181 E C 1.426 178.041 176.600 0.024 0.000 0.997 181 E CA 1.408 57.822 56.400 0.025 0.000 0.801 181 E CB -0.172 29.542 29.700 0.024 0.000 0.746 181 E HN 0.456 nan 8.360 nan 0.000 0.450 182 D N 0.235 120.652 120.400 0.028 0.000 2.119 182 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 182 D C 2.062 178.376 176.300 0.024 0.000 0.987 182 D CA 1.572 55.588 54.000 0.027 0.000 0.858 182 D CB -0.387 40.432 40.800 0.032 0.000 1.008 182 D HN -0.018 nan 8.370 nan 0.000 0.450 183 S N -0.717 114.998 115.700 0.026 0.000 2.541 183 S HA 0.433 4.902 4.470 -0.001 0.000 0.219 183 S C 1.045 175.659 174.600 0.023 0.000 1.025 183 S CA 1.010 59.223 58.200 0.023 0.000 0.917 183 S CB 0.568 63.782 63.200 0.023 0.000 0.859 183 S HN 0.563 nan 8.310 nan 0.000 0.584 184 K N 0.000 120.416 120.400 0.026 0.000 2.780 184 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 184 K CA 0.000 nan 56.287 nan 0.000 0.838 184 K CB 0.000 nan 32.500 nan 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543