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 2vp0_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.710 174.700 0.017 0.000 1.109 12 T CA 0.000 62.101 62.100 0.002 0.000 1.349 12 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 13 K N 0.505 120.917 120.400 0.019 0.000 2.126 13 K HA 0.406 4.733 4.320 0.011 0.000 0.257 13 K C -0.456 176.198 176.600 0.090 0.000 1.007 13 K CA -0.845 55.473 56.287 0.052 0.000 0.928 13 K CB 0.528 33.068 32.500 0.067 0.000 1.013 13 K HN 0.636 nan 8.250 nan 0.000 0.473 14 Y N 1.107 121.410 120.300 0.005 0.000 2.717 14 Y HA 0.028 4.584 4.550 0.010 0.000 0.330 14 Y C 0.866 176.797 175.900 0.052 0.000 1.217 14 Y CA 1.109 59.221 58.100 0.021 0.000 1.506 14 Y CB 0.113 38.586 38.460 0.020 0.000 1.268 14 Y HN 0.860 nan 8.280 nan 0.000 0.561 15 A N 3.237 125.680 122.820 -0.628 0.000 3.396 15 A HA -0.320 4.006 4.320 0.011 0.000 0.267 15 A C 0.636 178.085 177.584 -0.226 0.000 1.139 15 A CA 0.961 52.716 52.037 -0.471 0.000 1.115 15 A CB -2.455 16.287 19.000 -0.431 0.000 1.133 15 A HN 0.825 nan 8.150 nan 0.000 0.920 16 E N -0.501 119.565 120.200 -0.224 0.000 2.415 16 E HA 0.370 4.727 4.350 0.011 0.000 0.263 16 E C 1.432 177.846 176.600 -0.310 0.000 0.995 16 E CA 1.067 57.220 56.400 -0.411 0.000 0.915 16 E CB -0.027 29.525 29.700 -0.246 0.000 0.951 16 E HN 1.799 nan 8.360 nan 0.000 0.449 17 G N 3.180 111.763 108.800 -0.361 0.000 2.155 17 G HA2 -0.334 3.633 3.960 0.011 0.000 0.257 17 G HA3 -0.334 3.633 3.960 0.011 0.000 0.257 17 G C 0.721 175.547 174.900 -0.123 0.000 0.983 17 G CA 0.917 45.904 45.100 -0.189 0.000 0.676 17 G HN 0.704 nan 8.290 nan 0.000 0.528 18 T N -3.551 110.927 114.554 -0.128 0.000 3.054 18 T HA 0.456 4.813 4.350 0.011 0.000 0.255 18 T C 0.582 175.263 174.700 -0.031 0.000 1.035 18 T CA 0.365 62.418 62.100 -0.078 0.000 0.941 18 T CB 0.640 69.443 68.868 -0.108 0.000 1.026 18 T HN 0.263 nan 8.240 nan 0.000 0.533 19 Q N 2.655 122.450 119.800 -0.008 0.000 2.316 19 Q HA 0.495 4.842 4.340 0.011 0.000 0.264 19 Q C -2.529 173.507 176.000 0.061 0.000 0.987 19 Q CA -2.190 53.641 55.803 0.047 0.000 0.852 19 Q CB 2.216 31.021 28.738 0.112 0.000 1.287 19 Q HN 0.296 nan 8.270 nan 0.000 0.448 20 P HA 0.182 nan 4.420 nan 0.000 0.279 20 P C -0.280 177.104 177.300 0.140 0.000 1.282 20 P CA -0.633 62.531 63.100 0.107 0.000 0.788 20 P CB 0.556 32.317 31.700 0.103 0.000 1.139 21 F N 0.661 120.630 119.950 0.032 0.000 2.580 21 F HA -0.003 4.531 4.527 0.012 0.000 0.398 21 F C 0.135 175.954 175.800 0.032 0.000 1.023 21 F CA 1.258 59.278 58.000 0.033 0.000 1.188 21 F CB -0.092 38.920 39.000 0.021 0.000 1.005 21 F HN 0.074 nan 8.300 nan 0.000 0.546 22 T N 6.364 120.787 114.554 -0.218 0.000 2.792 22 T HA 0.506 4.862 4.350 0.011 0.000 0.280 22 T C -0.762 173.866 174.700 -0.120 0.000 0.990 22 T CA -0.610 61.445 62.100 -0.075 0.000 0.960 22 T CB 1.408 70.268 68.868 -0.013 0.000 0.939 22 T HN 0.295 nan 8.240 nan 0.000 0.439 23 V N 5.175 125.099 119.914 0.018 0.000 2.398 23 V HA 0.486 4.613 4.120 0.011 0.000 0.286 23 V C -0.272 175.857 176.094 0.058 0.000 1.026 23 V CA -0.833 61.492 62.300 0.043 0.000 0.868 23 V CB 1.323 33.202 31.823 0.092 0.000 0.982 23 V HN 0.709 nan 8.190 nan 0.000 0.443 24 L N 5.604 126.879 121.223 0.086 0.000 2.307 24 L HA 0.587 4.933 4.340 0.011 0.000 0.284 24 L C -0.681 176.266 176.870 0.127 0.000 1.023 24 L CA -0.621 54.299 54.840 0.135 0.000 0.810 24 L CB 1.595 43.788 42.059 0.223 0.000 1.231 24 L HN 0.372 nan 8.230 nan 0.000 0.423 25 I N 2.896 123.551 120.570 0.141 0.000 2.330 25 I HA 0.428 4.605 4.170 0.011 0.000 0.289 25 I C 0.080 176.310 176.117 0.188 0.000 1.001 25 I CA -0.272 61.113 61.300 0.141 0.000 1.193 25 I CB 1.198 39.297 38.000 0.166 0.000 1.345 25 I HN 0.618 nan 8.210 nan 0.000 0.461 26 E N 3.590 123.908 120.200 0.196 0.000 2.359 26 E HA 0.866 5.223 4.350 0.011 0.000 0.266 26 E C -0.199 176.607 176.600 0.342 0.000 0.920 26 E CA -0.697 55.887 56.400 0.306 0.000 0.788 26 E CB 3.217 33.088 29.700 0.285 0.000 1.279 26 E HN 0.816 nan 8.360 nan 0.000 0.438 27 G N 1.212 110.250 108.800 0.397 0.000 2.350 27 G HA2 -0.017 3.950 3.960 0.011 0.000 0.304 27 G HA3 -0.017 3.950 3.960 0.011 0.000 0.304 27 G C -0.858 174.032 174.900 -0.017 0.000 1.421 27 G CA -0.979 44.258 45.100 0.228 0.000 0.934 27 G HN 0.322 nan 8.290 nan 0.000 0.632 28 N N -0.699 117.882 118.700 -0.198 0.000 2.297 28 N HA 0.215 4.961 4.740 0.011 0.000 0.232 28 N C 1.048 176.632 175.510 0.123 0.000 1.311 28 N CA -0.277 52.687 53.050 -0.144 0.000 0.897 28 N CB 0.173 38.624 38.487 -0.059 0.000 1.137 28 N HN 0.488 nan 8.380 nan 0.000 0.449 29 I N 0.643 121.355 120.570 0.237 0.000 2.752 29 I HA -0.010 4.167 4.170 0.011 0.000 0.289 29 I C 1.598 177.819 176.117 0.173 0.000 1.197 29 I CA 0.708 62.173 61.300 0.274 0.000 1.432 29 I CB -0.201 38.012 38.000 0.355 0.000 1.359 29 I HN 0.760 nan 8.210 nan 0.000 0.571 30 G N 3.906 112.792 108.800 0.144 0.000 2.143 30 G HA2 -0.314 3.653 3.960 0.011 0.000 0.249 30 G HA3 -0.314 3.653 3.960 0.011 0.000 0.249 30 G C 0.897 175.842 174.900 0.076 0.000 0.981 30 G CA 0.564 45.720 45.100 0.095 0.000 0.665 30 G HN 0.774 nan 8.290 nan 0.000 0.528 31 S N -0.998 114.751 115.700 0.083 0.000 2.470 31 S HA 0.419 4.895 4.470 0.011 0.000 0.225 31 S C 1.992 176.628 174.600 0.059 0.000 1.006 31 S CA 1.312 59.544 58.200 0.054 0.000 0.934 31 S CB 0.353 63.578 63.200 0.042 0.000 0.778 31 S HN 2.322 nan 8.310 nan 0.000 0.517 32 G N 1.290 110.142 108.800 0.086 0.000 2.155 32 G HA2 -0.168 3.798 3.960 0.011 0.000 0.135 32 G HA3 -0.168 3.798 3.960 0.011 0.000 0.135 32 G C 0.503 175.491 174.900 0.146 0.000 1.023 32 G CA 0.085 45.247 45.100 0.104 0.000 0.688 32 G HN 0.435 nan 8.290 nan 0.000 0.499 33 K N -0.287 120.199 120.400 0.143 0.000 2.032 33 K HA -0.090 4.237 4.320 0.011 0.000 0.209 33 K C 2.562 179.283 176.600 0.201 0.000 1.048 33 K CA 1.994 58.388 56.287 0.178 0.000 0.927 33 K CB -0.298 32.301 32.500 0.165 0.000 0.712 33 K HN 0.327 nan 8.250 nan 0.000 0.441 34 T N 0.831 115.466 114.554 0.134 0.000 2.708 34 T HA -0.126 4.231 4.350 0.011 0.000 0.266 34 T C 1.977 176.727 174.700 0.084 0.000 1.037 34 T CA 1.825 63.983 62.100 0.097 0.000 1.146 34 T CB -0.481 68.417 68.868 0.050 0.000 0.865 34 T HN 0.282 nan 8.240 nan 0.000 0.435 35 T N 1.121 115.720 114.554 0.075 0.000 2.665 35 T HA -0.188 4.169 4.350 0.011 0.000 0.268 35 T C 1.617 176.323 174.700 0.010 0.000 1.035 35 T CA 1.646 63.757 62.100 0.019 0.000 1.151 35 T CB -0.612 68.289 68.868 0.055 0.000 0.862 35 T HN 0.465 nan 8.240 nan 0.000 0.438 36 Y N 1.359 121.702 120.300 0.073 0.000 2.181 36 Y HA -0.037 4.521 4.550 0.012 0.000 0.288 36 Y C 2.085 178.159 175.900 0.290 0.000 1.146 36 Y CA 1.073 59.305 58.100 0.220 0.000 1.164 36 Y CB -0.456 38.143 38.460 0.233 0.000 0.982 36 Y HN 0.119 nan 8.280 nan 0.000 0.515 37 L N 0.236 121.653 121.223 0.323 0.000 2.191 37 L HA -0.243 4.103 4.340 0.011 0.000 0.212 37 L C 1.880 178.884 176.870 0.223 0.000 1.103 37 L CA 0.958 55.993 54.840 0.325 0.000 0.769 37 L CB -0.544 41.641 42.059 0.211 0.000 0.908 37 L HN 0.260 nan 8.230 nan 0.000 0.438 38 N N -0.386 118.324 118.700 0.016 0.000 2.272 38 N HA -0.199 4.548 4.740 0.011 0.000 0.185 38 N C 1.584 177.030 175.510 -0.107 0.000 1.014 38 N CA 1.197 54.201 53.050 -0.077 0.000 0.870 38 N CB -0.367 38.011 38.487 -0.182 0.000 0.975 38 N HN 0.509 nan 8.380 nan 0.000 0.433 39 H N -1.730 117.297 119.070 -0.073 0.000 2.521 39 H HA 0.032 4.594 4.556 0.011 0.000 0.286 39 H C 0.774 175.953 175.328 -0.248 0.000 1.034 39 H CA 0.727 56.628 56.048 -0.246 0.000 1.278 39 H CB -0.043 29.418 29.762 -0.503 0.000 1.386 39 H HN 0.221 nan 8.280 nan 0.000 0.567 40 F N -0.059 119.966 119.950 0.125 0.000 2.727 40 F HA 0.102 4.635 4.527 0.011 0.000 0.302 40 F C 1.799 177.735 175.800 0.228 0.000 1.097 40 F CA 0.035 58.166 58.000 0.219 0.000 1.330 40 F CB 0.272 39.323 39.000 0.084 0.000 1.084 40 F HN 0.110 nan 8.300 nan 0.000 0.578 41 E N 1.308 121.655 120.200 0.245 0.000 2.130 41 E HA -0.265 4.092 4.350 0.011 0.000 0.196 41 E C 1.996 178.635 176.600 0.066 0.000 0.998 41 E CA 1.593 58.070 56.400 0.128 0.000 0.806 41 E CB -0.145 29.587 29.700 0.052 0.000 0.738 41 E HN 0.527 nan 8.360 nan 0.000 0.459 42 K N -0.365 120.022 120.400 -0.021 0.000 2.432 42 K HA -0.100 4.226 4.320 0.011 0.000 0.196 42 K C 0.761 177.180 176.600 -0.302 0.000 1.038 42 K CA 0.978 57.136 56.287 -0.215 0.000 0.986 42 K CB 0.006 32.295 32.500 -0.353 0.000 0.782 42 K HN 0.179 nan 8.250 nan 0.000 0.485 43 Y N 2.180 122.520 120.300 0.066 0.000 2.485 43 Y HA 0.175 4.731 4.550 0.011 0.000 0.260 43 Y C 1.659 177.605 175.900 0.075 0.000 1.173 43 Y CA -0.495 57.652 58.100 0.078 0.000 1.252 43 Y CB 0.346 38.880 38.460 0.125 0.000 1.123 43 Y HN 0.080 nan 8.280 nan 0.000 0.524 44 K N 0.308 120.807 120.400 0.166 0.000 2.218 44 K HA -0.239 4.087 4.320 0.011 0.000 0.205 44 K C 0.651 177.302 176.600 0.084 0.000 1.046 44 K CA 2.168 58.525 56.287 0.116 0.000 0.933 44 K CB -0.528 32.016 32.500 0.073 0.000 0.728 44 K HN 0.441 nan 8.250 nan 0.000 0.454 45 N N 0.539 119.282 118.700 0.072 0.000 2.494 45 N HA -0.050 4.696 4.740 0.011 0.000 0.182 45 N C 0.363 175.911 175.510 0.064 0.000 1.076 45 N CA 0.685 53.767 53.050 0.053 0.000 0.908 45 N CB 0.241 38.749 38.487 0.035 0.000 0.967 45 N HN 0.301 nan 8.380 nan 0.000 0.449 46 D N -0.181 120.275 120.400 0.094 0.000 2.498 46 D HA 0.202 4.848 4.640 0.011 0.000 0.223 46 D C 0.051 176.402 176.300 0.086 0.000 1.125 46 D CA 0.231 54.284 54.000 0.089 0.000 0.835 46 D CB 1.542 42.406 40.800 0.107 0.000 1.086 46 D HN 0.157 nan 8.370 nan 0.000 0.510 47 I N 1.140 121.769 120.570 0.099 0.000 2.465 47 I HA 0.201 4.377 4.170 0.011 0.000 0.291 47 I C -0.106 176.042 176.117 0.051 0.000 1.014 47 I CA -0.926 60.416 61.300 0.070 0.000 1.093 47 I CB 2.748 40.794 38.000 0.075 0.000 1.267 47 I HN -0.117 nan 8.210 nan 0.000 0.431 48 C N 8.122 127.441 119.300 0.031 0.000 2.540 48 C HA 0.443 4.910 4.460 0.011 0.000 0.377 48 C C 0.047 175.038 174.990 0.002 0.000 1.274 48 C CA -0.333 58.697 59.018 0.020 0.000 1.718 48 C CB -1.329 26.423 27.740 0.020 0.000 2.391 48 C HN 0.612 nan 8.230 nan 0.000 0.565 49 L N 7.520 128.747 121.223 0.006 0.000 2.298 49 L HA 0.484 4.831 4.340 0.011 0.000 0.284 49 L C -0.439 176.425 176.870 -0.009 0.000 1.013 49 L CA -0.263 54.574 54.840 -0.005 0.000 0.824 49 L CB 1.112 43.187 42.059 0.026 0.000 1.221 49 L HN 0.544 nan 8.230 nan 0.000 0.418 50 L N 3.899 125.108 121.223 -0.024 0.000 2.301 50 L HA 0.482 4.829 4.340 0.011 0.000 0.278 50 L C 0.309 177.156 176.870 -0.039 0.000 1.022 50 L CA -0.344 54.473 54.840 -0.038 0.000 0.854 50 L CB 1.372 43.397 42.059 -0.057 0.000 1.226 50 L HN 0.583 nan 8.230 nan 0.000 0.429 51 T N -1.771 112.760 114.554 -0.038 0.000 2.950 51 T HA 0.465 4.822 4.350 0.011 0.000 0.288 51 T C 0.205 174.858 174.700 -0.078 0.000 1.035 51 T CA -0.596 61.485 62.100 -0.031 0.000 1.028 51 T CB 1.930 70.797 68.868 -0.002 0.000 1.109 51 T HN 0.517 nan 8.240 nan 0.000 0.514 52 E N 1.441 121.592 120.200 -0.081 0.000 2.210 52 E HA -0.115 4.241 4.350 0.011 0.000 0.201 52 E C -1.633 174.802 176.600 -0.276 0.000 1.339 52 E CA 0.618 56.936 56.400 -0.137 0.000 0.699 52 E CB -0.811 28.834 29.700 -0.090 0.000 1.126 52 E HN 0.600 nan 8.360 nan 0.000 0.355 53 P HA -0.114 nan 4.420 nan 0.000 0.230 53 P C 1.273 177.772 177.300 -1.335 0.000 1.158 53 P CA 0.832 63.516 63.100 -0.693 0.000 0.769 53 P CB 0.186 31.546 31.700 -0.567 0.000 0.807 54 V N 0.906 120.145 119.914 -1.126 0.000 2.568 54 V HA -0.194 3.932 4.120 0.011 0.000 0.253 54 V C 2.509 178.360 176.094 -0.404 0.000 1.072 54 V CA 1.652 63.439 62.300 -0.856 0.000 1.084 54 V CB -1.172 30.513 31.823 -0.230 0.000 0.676 54 V HN 0.122 nan 8.190 nan 0.000 0.469 55 E N 0.681 120.684 120.200 -0.328 0.000 2.153 55 E HA -0.194 4.162 4.350 0.011 0.000 0.194 55 E C 2.166 178.702 176.600 -0.106 0.000 0.988 55 E CA 1.031 57.339 56.400 -0.154 0.000 0.811 55 E CB -0.209 29.421 29.700 -0.118 0.000 0.746 55 E HN 0.634 nan 8.360 nan 0.000 0.466 56 K N -0.161 120.119 120.400 -0.198 0.000 2.057 56 K HA -0.108 4.218 4.320 0.011 0.000 0.206 56 K C 1.905 178.668 176.600 0.272 0.000 1.050 56 K CA 1.194 57.487 56.287 0.010 0.000 0.935 56 K CB -0.123 32.365 32.500 -0.021 0.000 0.715 56 K HN 0.176 nan 8.250 nan 0.000 0.439 57 W N 1.050 122.469 121.300 0.199 0.000 2.678 57 W HA 0.088 4.756 4.660 0.013 0.000 0.256 57 W C 1.316 177.950 176.519 0.192 0.000 1.280 57 W CA 0.184 57.683 57.345 0.258 0.000 1.345 57 W CB -0.500 29.122 29.460 0.271 0.000 1.118 57 W HN 0.059 nan 8.180 nan 0.000 0.629 58 R N 0.160 120.827 120.500 0.278 0.000 2.275 58 R HA -0.017 4.329 4.340 0.011 0.000 0.199 58 R C 0.310 176.661 176.300 0.085 0.000 0.989 58 R CA 0.449 56.643 56.100 0.158 0.000 1.016 58 R CB -0.130 30.228 30.300 0.097 0.000 0.918 58 R HN -0.143 nan 8.270 nan 0.000 0.473 59 N N 0.115 118.866 118.700 0.086 0.000 2.701 59 N HA 0.051 4.798 4.740 0.011 0.000 0.258 59 N C -1.746 173.783 175.510 0.032 0.000 1.262 59 N CA -0.211 52.861 53.050 0.037 0.000 0.780 59 N CB 1.563 40.064 38.487 0.023 0.000 1.380 59 N HN -0.243 nan 8.380 nan 0.000 0.548 60 V N 3.942 123.839 119.914 -0.028 0.000 2.217 60 V HA 0.375 4.502 4.120 0.011 0.000 0.264 60 V C 0.355 176.408 176.094 -0.069 0.000 1.107 60 V CA -0.757 61.482 62.300 -0.102 0.000 0.913 60 V CB -0.111 31.498 31.823 -0.357 0.000 1.153 60 V HN 0.710 nan 8.190 nan 0.000 0.469 61 N N 3.749 122.435 118.700 -0.024 0.000 2.738 61 N HA -0.227 4.520 4.740 0.011 0.000 0.249 61 N C 1.232 176.731 175.510 -0.019 0.000 1.047 61 N CA 1.195 54.236 53.050 -0.015 0.000 0.707 61 N CB -0.959 37.519 38.487 -0.015 0.000 0.937 61 N HN 1.259 nan 8.380 nan 0.000 0.545 62 G N -2.558 106.231 108.800 -0.018 0.000 2.217 62 G HA2 -0.330 3.636 3.960 0.011 0.000 0.246 62 G HA3 -0.330 3.636 3.960 0.011 0.000 0.246 62 G C 0.058 174.937 174.900 -0.035 0.000 0.990 62 G CA 0.234 45.321 45.100 -0.021 0.000 0.627 62 G HN 0.439 nan 8.290 nan 0.000 0.522 63 V N 1.936 121.821 119.914 -0.049 0.000 2.461 63 V HA 0.428 4.554 4.120 0.011 0.000 0.275 63 V C 0.475 176.525 176.094 -0.073 0.000 1.047 63 V CA -0.672 61.581 62.300 -0.077 0.000 0.955 63 V CB 1.578 33.349 31.823 -0.086 0.000 0.988 63 V HN 0.361 nan 8.190 nan 0.000 0.471 64 N N 4.887 123.534 118.700 -0.089 0.000 2.555 64 N HA 0.226 4.973 4.740 0.011 0.000 0.244 64 N C 0.828 176.281 175.510 -0.095 0.000 1.114 64 N CA 0.012 53.031 53.050 -0.052 0.000 0.963 64 N CB 0.705 39.164 38.487 -0.048 0.000 1.276 64 N HN 0.682 nan 8.380 nan 0.000 0.510 65 L N 2.145 123.371 121.223 0.005 0.000 2.093 65 L HA -0.163 4.184 4.340 0.011 0.000 0.208 65 L C 1.983 178.877 176.870 0.041 0.000 1.085 65 L CA 0.625 55.499 54.840 0.057 0.000 0.755 65 L CB -0.196 42.025 42.059 0.269 0.000 0.904 65 L HN 0.433 nan 8.230 nan 0.000 0.435 66 L N 0.348 121.647 121.223 0.126 0.000 2.012 66 L HA -0.266 4.081 4.340 0.011 0.000 0.210 66 L C 2.514 179.283 176.870 -0.167 0.000 1.073 66 L CA 1.930 56.689 54.840 -0.134 0.000 0.748 66 L CB -0.463 41.721 42.059 0.209 0.000 0.891 66 L HN 0.256 nan 8.230 nan 0.000 0.431 67 E N -0.677 119.490 120.200 -0.055 0.000 2.058 67 E HA -0.254 4.102 4.350 0.011 0.000 0.194 67 E C 2.253 178.761 176.600 -0.154 0.000 0.997 67 E CA 1.768 58.137 56.400 -0.050 0.000 0.801 67 E CB -0.253 29.405 29.700 -0.070 0.000 0.746 67 E HN 0.559 nan 8.360 nan 0.000 0.450 68 L N 0.609 121.636 121.223 -0.327 0.000 2.046 68 L HA -0.209 4.137 4.340 0.011 0.000 0.208 68 L C 2.823 179.497 176.870 -0.327 0.000 1.077 68 L CA 1.109 55.614 54.840 -0.557 0.000 0.747 68 L CB -0.460 40.835 42.059 -1.273 0.000 0.896 68 L HN 0.382 nan 8.230 nan 0.000 0.432 69 M N -0.817 118.613 119.600 -0.282 0.000 2.108 69 M HA -0.292 4.195 4.480 0.011 0.000 0.261 69 M C 2.293 178.447 176.300 -0.243 0.000 1.066 69 M CA 2.138 57.281 55.300 -0.261 0.000 1.107 69 M CB -0.571 31.585 32.600 -0.740 0.000 1.356 69 M HN 0.214 nan 8.290 nan 0.000 0.406 70 Y N 0.103 120.285 120.300 -0.196 0.000 2.337 70 Y HA -0.142 4.412 4.550 0.007 0.000 0.293 70 Y C 2.416 178.258 175.900 -0.096 0.000 1.123 70 Y CA 1.045 59.056 58.100 -0.149 0.000 1.201 70 Y CB -0.037 38.334 38.460 -0.150 0.000 1.011 70 Y HN 0.265 nan 8.280 nan 0.000 0.545 71 K N -0.709 119.726 120.400 0.058 0.000 2.103 71 K HA -0.137 4.190 4.320 0.011 0.000 0.204 71 K C 0.061 176.694 176.600 0.054 0.000 1.052 71 K CA 1.415 57.720 56.287 0.029 0.000 0.945 71 K CB 0.142 32.630 32.500 -0.019 0.000 0.722 71 K HN 0.014 nan 8.250 nan 0.000 0.443 72 D N -0.935 119.516 120.400 0.085 0.000 2.846 72 D HA 0.103 4.749 4.640 0.011 0.000 0.279 72 D C -2.156 174.255 176.300 0.185 0.000 1.222 72 D CA -1.798 52.297 54.000 0.159 0.000 0.769 72 D CB 0.921 41.876 40.800 0.258 0.000 1.299 72 D HN -0.157 nan 8.370 nan 0.000 0.537 73 P HA -0.163 nan 4.420 nan 0.000 0.218 73 P C 1.170 178.522 177.300 0.086 0.000 1.148 73 P CA 0.819 63.965 63.100 0.078 0.000 0.822 73 P CB 0.526 32.251 31.700 0.041 0.000 0.784 74 K N -0.091 120.352 120.400 0.071 0.000 2.209 74 K HA -0.137 4.189 4.320 0.011 0.000 0.204 74 K C 2.309 178.916 176.600 0.012 0.000 1.048 74 K CA 1.174 57.487 56.287 0.044 0.000 0.940 74 K CB -0.099 32.422 32.500 0.035 0.000 0.729 74 K HN 0.154 nan 8.250 nan 0.000 0.451 75 K N -0.822 119.585 120.400 0.012 0.000 2.214 75 K HA -0.027 4.300 4.320 0.011 0.000 0.201 75 K C 1.123 177.576 176.600 -0.244 0.000 1.049 75 K CA 0.429 56.631 56.287 -0.143 0.000 0.978 75 K CB 0.198 32.594 32.500 -0.174 0.000 0.842 75 K HN 0.102 nan 8.250 nan 0.000 0.474 76 W N 0.250 121.550 121.300 -0.001 0.000 3.107 76 W HA 0.312 4.976 4.660 0.008 0.000 0.293 76 W C 1.796 178.329 176.519 0.024 0.000 1.239 76 W CA 0.198 57.544 57.345 0.001 0.000 1.653 76 W CB 0.464 29.909 29.460 -0.025 0.000 1.068 76 W HN 0.133 nan 8.180 nan 0.000 0.615 77 A N 0.220 123.153 122.820 0.188 0.000 1.972 77 A HA -0.211 4.116 4.320 0.011 0.000 0.219 77 A C 2.019 179.711 177.584 0.180 0.000 1.169 77 A CA 1.366 53.505 52.037 0.170 0.000 0.635 77 A CB -0.514 18.559 19.000 0.122 0.000 0.810 77 A HN 0.176 nan 8.150 nan 0.000 0.446 78 M N -0.094 119.568 119.600 0.104 0.000 2.064 78 M HA -0.060 4.427 4.480 0.011 0.000 0.260 78 M C -0.728 175.595 176.300 0.039 0.000 1.073 78 M CA 1.838 57.172 55.300 0.056 0.000 1.124 78 M CB -1.578 31.027 32.600 0.009 0.000 1.326 78 M HN 0.203 nan 8.290 nan 0.000 0.410 79 P HA -0.191 nan 4.420 nan 0.000 0.216 79 P C 1.687 179.054 177.300 0.111 0.000 1.150 79 P CA 1.380 64.511 63.100 0.052 0.000 0.837 79 P CB -0.561 31.177 31.700 0.062 0.000 0.786 80 F N 1.455 121.438 119.950 0.056 0.000 2.075 80 F HA -0.184 4.348 4.527 0.009 0.000 0.297 80 F C 2.339 178.050 175.800 -0.147 0.000 1.113 80 F CA 1.707 59.694 58.000 -0.020 0.000 1.218 80 F CB -0.808 38.172 39.000 -0.033 0.000 0.984 80 F HN -0.219 nan 8.300 nan 0.000 0.472 81 Q N -0.002 119.729 119.800 -0.115 0.000 2.124 81 Q HA -0.187 4.159 4.340 0.011 0.000 0.202 81 Q C 2.569 178.387 176.000 -0.304 0.000 0.977 81 Q CA 1.542 57.198 55.803 -0.245 0.000 0.850 81 Q CB -1.068 27.670 28.738 -0.001 0.000 0.901 81 Q HN 0.491 nan 8.270 nan 0.000 0.429 82 S N -0.344 115.217 115.700 -0.233 0.000 2.368 82 S HA -0.186 4.291 4.470 0.011 0.000 0.225 82 S C 1.852 176.271 174.600 -0.301 0.000 1.030 82 S CA 0.991 59.011 58.200 -0.301 0.000 0.999 82 S CB -0.246 62.807 63.200 -0.245 0.000 0.844 82 S HN 0.459 nan 8.310 nan 0.000 0.459 83 Y N 1.901 121.970 120.300 -0.386 0.000 2.263 83 Y HA -0.009 4.547 4.550 0.010 0.000 0.292 83 Y C 2.224 177.837 175.900 -0.478 0.000 1.130 83 Y CA 1.196 59.081 58.100 -0.360 0.000 1.179 83 Y CB -0.630 37.669 38.460 -0.268 0.000 0.998 83 Y HN 0.106 nan 8.280 nan 0.000 0.532 84 V N -0.360 119.039 119.914 -0.858 0.000 2.252 84 V HA -0.414 3.712 4.120 0.011 0.000 0.249 84 V C 2.283 178.070 176.094 -0.510 0.000 1.056 84 V CA 2.591 64.269 62.300 -1.037 0.000 1.022 84 V CB -1.324 29.686 31.823 -1.356 0.000 0.641 84 V HN 0.455 nan 8.190 nan 0.000 0.445 85 T N 0.443 114.754 114.554 -0.406 0.000 2.665 85 T HA -0.264 4.092 4.350 0.011 0.000 0.268 85 T C 1.866 176.408 174.700 -0.263 0.000 1.035 85 T CA 2.122 64.067 62.100 -0.258 0.000 1.151 85 T CB -0.461 68.231 68.868 -0.294 0.000 0.862 85 T HN 0.302 nan 8.240 nan 0.000 0.438 86 L N 1.623 122.634 121.223 -0.354 0.000 1.989 86 L HA -0.141 4.206 4.340 0.011 0.000 0.211 86 L C 2.797 179.501 176.870 -0.277 0.000 1.071 86 L CA 2.605 57.253 54.840 -0.320 0.000 0.749 86 L CB -1.485 40.365 42.059 -0.349 0.000 0.890 86 L HN 0.503 nan 8.230 nan 0.000 0.431 87 T N -3.685 110.645 114.554 -0.373 0.000 2.746 87 T HA -0.218 4.139 4.350 0.011 0.000 0.267 87 T C 1.935 176.565 174.700 -0.116 0.000 1.039 87 T CA 1.531 63.492 62.100 -0.232 0.000 1.142 87 T CB -0.451 68.345 68.868 -0.120 0.000 0.866 87 T HN 0.211 nan 8.240 nan 0.000 0.444 88 M N 0.676 120.220 119.600 -0.093 0.000 2.080 88 M HA 0.073 4.560 4.480 0.011 0.000 0.260 88 M C 2.338 178.589 176.300 -0.082 0.000 1.068 88 M CA 1.086 56.317 55.300 -0.116 0.000 1.109 88 M CB -1.565 31.001 32.600 -0.057 0.000 1.342 88 M HN 0.270 nan 8.290 nan 0.000 0.405 89 L N 0.529 121.757 121.223 0.008 0.000 2.042 89 L HA -0.206 4.140 4.340 0.011 0.000 0.210 89 L C 2.467 179.373 176.870 0.059 0.000 1.076 89 L CA 1.841 56.727 54.840 0.077 0.000 0.749 89 L CB -0.955 41.108 42.059 0.007 0.000 0.893 89 L HN 0.421 nan 8.230 nan 0.000 0.432 90 Q N -1.739 118.055 119.800 -0.010 0.000 2.096 90 Q HA -0.188 4.159 4.340 0.011 0.000 0.204 90 Q C 2.260 178.258 176.000 -0.003 0.000 0.982 90 Q CA 1.891 57.696 55.803 0.004 0.000 0.850 90 Q CB -0.197 28.519 28.738 -0.037 0.000 0.901 90 Q HN 0.452 nan 8.270 nan 0.000 0.422 91 S N -0.337 115.322 115.700 -0.068 0.000 2.357 91 S HA -0.109 4.367 4.470 0.011 0.000 0.221 91 S C 1.677 176.229 174.600 -0.080 0.000 1.031 91 S CA 0.614 58.752 58.200 -0.103 0.000 0.982 91 S CB -0.236 62.855 63.200 -0.182 0.000 0.853 91 S HN 0.419 nan 8.310 nan 0.000 0.458 92 H N 1.414 120.472 119.070 -0.019 0.000 2.353 92 H HA -0.077 4.485 4.556 0.010 0.000 0.298 92 H C 2.397 177.721 175.328 -0.005 0.000 1.103 92 H CA 1.906 57.940 56.048 -0.023 0.000 1.293 92 H CB -0.664 29.062 29.762 -0.060 0.000 1.372 92 H HN 0.561 nan 8.280 nan 0.000 0.501 93 T N -2.022 112.613 114.554 0.135 0.000 3.069 93 T HA 0.497 4.853 4.350 0.011 0.000 0.252 93 T C 0.854 175.577 174.700 0.038 0.000 1.053 93 T CA 0.128 62.271 62.100 0.072 0.000 0.964 93 T CB -0.049 68.900 68.868 0.136 0.000 1.005 93 T HN 0.351 nan 8.240 nan 0.000 0.532 94 A N 3.736 126.583 122.820 0.045 0.000 2.511 94 A HA 0.517 4.844 4.320 0.011 0.000 0.242 94 A C -2.047 175.547 177.584 0.016 0.000 1.069 94 A CA -1.297 50.759 52.037 0.032 0.000 0.763 94 A CB -0.106 18.905 19.000 0.018 0.000 1.001 94 A HN 0.363 nan 8.150 nan 0.000 0.498 95 P HA 0.298 nan 4.420 nan 0.000 0.271 95 P C -0.203 177.104 177.300 0.012 0.000 1.218 95 P CA 0.186 63.289 63.100 0.004 0.000 0.780 95 P CB 1.146 32.851 31.700 0.009 0.000 0.901 96 T N 0.999 115.560 114.554 0.012 0.000 2.942 96 T HA 0.257 4.613 4.350 0.011 0.000 0.327 96 T C 0.281 174.992 174.700 0.018 0.000 1.360 96 T CA -0.642 61.468 62.100 0.017 0.000 1.055 96 T CB 0.572 69.453 68.868 0.022 0.000 1.261 96 T HN 0.199 nan 8.240 nan 0.000 0.485 97 N N 1.852 120.564 118.700 0.020 0.000 2.280 97 N HA 0.162 4.909 4.740 0.011 0.000 0.192 97 N C -0.070 175.456 175.510 0.026 0.000 1.109 97 N CA 0.120 53.182 53.050 0.020 0.000 0.855 97 N CB 0.463 38.961 38.487 0.017 0.000 0.974 97 N HN 0.504 nan 8.380 nan 0.000 0.482 98 K N 0.623 121.041 120.400 0.031 0.000 2.098 98 K HA 0.250 4.577 4.320 0.011 0.000 0.257 98 K C 0.801 177.427 176.600 0.044 0.000 0.999 98 K CA -0.228 56.082 56.287 0.037 0.000 0.924 98 K CB 1.310 33.834 32.500 0.040 0.000 1.028 98 K HN -0.119 nan 8.250 nan 0.000 0.466 99 K N 0.812 121.240 120.400 0.046 0.000 2.404 99 K HA 0.092 4.419 4.320 0.011 0.000 0.194 99 K C -0.336 176.310 176.600 0.077 0.000 1.023 99 K CA 0.045 56.364 56.287 0.053 0.000 1.094 99 K CB 0.130 32.650 32.500 0.035 0.000 0.841 99 K HN 0.200 nan 8.250 nan 0.000 0.523 100 L N 0.738 122.005 121.223 0.073 0.000 2.464 100 L HA 0.345 4.691 4.340 0.011 0.000 0.266 100 L C -1.688 175.222 176.870 0.067 0.000 0.965 100 L CA -0.561 54.335 54.840 0.094 0.000 0.833 100 L CB 1.849 43.941 42.059 0.055 0.000 1.296 100 L HN -0.207 nan 8.230 nan 0.000 0.405 101 K N 5.582 126.029 120.400 0.078 0.000 2.292 101 K HA 0.706 5.032 4.320 0.011 0.000 0.257 101 K C -1.623 174.984 176.600 0.011 0.000 0.940 101 K CA -0.566 55.742 56.287 0.035 0.000 0.811 101 K CB 1.279 33.803 32.500 0.040 0.000 1.120 101 K HN 0.698 nan 8.250 nan 0.000 0.428 102 I N 4.760 125.304 120.570 -0.042 0.000 2.466 102 I HA 0.364 4.541 4.170 0.011 0.000 0.289 102 I C -0.581 175.511 176.117 -0.042 0.000 1.026 102 I CA -0.788 60.466 61.300 -0.077 0.000 1.078 102 I CB 1.996 39.845 38.000 -0.252 0.000 1.249 102 I HN 0.525 nan 8.210 nan 0.000 0.429 103 M N 4.760 124.357 119.600 -0.006 0.000 2.393 103 M HA 0.321 4.807 4.480 0.011 0.000 0.316 103 M C -0.394 175.929 176.300 0.039 0.000 1.087 103 M CA -0.571 54.725 55.300 -0.006 0.000 0.937 103 M CB 2.614 35.193 32.600 -0.035 0.000 1.668 103 M HN 0.505 nan 8.290 nan 0.000 0.438 104 E N 4.351 124.572 120.200 0.034 0.000 2.257 104 E HA 0.230 4.586 4.350 0.011 0.000 0.278 104 E C -0.465 176.189 176.600 0.089 0.000 1.049 104 E CA -0.155 56.291 56.400 0.076 0.000 0.876 104 E CB 0.555 30.288 29.700 0.054 0.000 1.035 104 E HN 0.471 nan 8.360 nan 0.000 0.419 105 R N 1.205 121.805 120.500 0.168 0.000 3.824 105 R HA -0.175 4.171 4.340 0.011 0.000 0.502 105 R C -0.962 175.444 176.300 0.178 0.000 0.241 105 R CA 1.030 57.263 56.100 0.222 0.000 1.568 105 R CB -1.912 28.530 30.300 0.236 0.000 1.045 105 R HN 0.943 nan 8.270 nan 0.000 0.545 106 S N -1.964 113.857 115.700 0.202 0.000 2.611 106 S HA 0.441 4.917 4.470 0.011 0.000 0.268 106 S C 0.702 175.343 174.600 0.067 0.000 1.156 106 S CA -0.355 57.974 58.200 0.214 0.000 0.817 106 S CB 1.309 64.781 63.200 0.453 0.000 1.122 106 S HN 0.730 nan 8.310 nan 0.000 0.466 107 I N 0.349 120.906 120.570 -0.022 0.000 2.423 107 I HA -0.070 4.107 4.170 0.011 0.000 0.254 107 I C 1.497 177.250 176.117 -0.607 0.000 1.151 107 I CA 1.433 62.527 61.300 -0.343 0.000 1.421 107 I CB -0.238 37.493 38.000 -0.448 0.000 1.079 107 I HN 0.692 nan 8.210 nan 0.000 0.431 108 F N 0.580 120.315 119.950 -0.358 0.000 2.146 108 F HA -0.210 4.322 4.527 0.008 0.000 0.298 108 F C 2.846 178.019 175.800 -1.045 0.000 1.096 108 F CA 1.309 58.786 58.000 -0.872 0.000 1.275 108 F CB -0.863 37.787 39.000 -0.583 0.000 1.008 108 F HN 0.166 nan 8.300 nan 0.000 0.480 109 S N 0.384 115.868 115.700 -0.359 0.000 2.395 109 S HA -0.020 4.456 4.470 0.011 0.000 0.225 109 S C 2.194 176.797 174.600 0.006 0.000 1.027 109 S CA 0.501 58.587 58.200 -0.190 0.000 0.965 109 S CB -0.879 62.503 63.200 0.303 0.000 0.812 109 S HN 0.264 nan 8.310 nan 0.000 0.482 110 A N 2.722 125.534 122.820 -0.013 0.000 1.883 110 A HA -0.121 4.205 4.320 0.011 0.000 0.217 110 A C 2.329 179.866 177.584 -0.078 0.000 1.186 110 A CA 1.735 53.779 52.037 0.011 0.000 0.624 110 A CB -0.755 18.179 19.000 -0.111 0.000 0.822 110 A HN 0.579 nan 8.150 nan 0.000 0.444 111 R N -1.615 118.627 120.500 -0.429 0.000 2.055 111 R HA -0.098 4.249 4.340 0.011 0.000 0.228 111 R C 2.012 178.114 176.300 -0.331 0.000 1.143 111 R CA 1.797 57.502 56.100 -0.658 0.000 0.945 111 R CB -0.462 28.980 30.300 -1.430 0.000 0.841 111 R HN 0.650 nan 8.270 nan 0.000 0.429 112 Y N -0.939 119.119 120.300 -0.404 0.000 2.457 112 Y HA -0.111 4.444 4.550 0.008 0.000 0.292 112 Y C 2.264 177.995 175.900 -0.281 0.000 1.125 112 Y CA 0.009 57.877 58.100 -0.386 0.000 1.254 112 Y CB 0.275 38.326 38.460 -0.682 0.000 1.012 112 Y HN 0.224 nan 8.280 nan 0.000 0.555 113 C N -1.806 117.412 119.300 -0.138 0.000 2.426 113 C HA 0.096 4.563 4.460 0.011 0.000 0.318 113 C C 2.253 177.113 174.990 -0.216 0.000 1.451 113 C CA -0.239 58.638 59.018 -0.236 0.000 2.090 113 C CB -1.059 26.390 27.740 -0.485 0.000 2.151 113 C HN 0.363 nan 8.230 nan 0.000 0.608 114 F N 1.536 121.486 119.950 0.000 0.000 2.128 114 F HA -0.079 4.459 4.527 0.018 0.000 0.295 114 F C 2.443 178.298 175.800 0.092 0.000 1.100 114 F CA 1.446 59.487 58.000 0.068 0.000 1.260 114 F CB -0.996 38.066 39.000 0.104 0.000 1.009 114 F HN -0.059 nan 8.300 nan 0.000 0.476 115 V N 0.053 120.121 119.914 0.257 0.000 2.295 115 V HA -0.288 3.838 4.120 0.011 0.000 0.246 115 V C 2.328 178.554 176.094 0.221 0.000 1.049 115 V CA 2.137 64.591 62.300 0.256 0.000 1.024 115 V CB -0.610 31.386 31.823 0.287 0.000 0.648 115 V HN 0.284 nan 8.190 nan 0.000 0.447 116 E N 1.098 121.392 120.200 0.157 0.000 2.065 116 E HA -0.306 4.050 4.350 0.011 0.000 0.201 116 E C 2.005 178.619 176.600 0.024 0.000 1.016 116 E CA 2.304 58.753 56.400 0.081 0.000 0.818 116 E CB -0.425 29.299 29.700 0.041 0.000 0.749 116 E HN 0.573 nan 8.360 nan 0.000 0.453 117 N N -0.728 117.984 118.700 0.020 0.000 2.188 117 N HA -0.079 4.668 4.740 0.011 0.000 0.184 117 N C 1.706 177.272 175.510 0.093 0.000 1.018 117 N CA 1.486 54.545 53.050 0.016 0.000 0.858 117 N CB -0.099 38.344 38.487 -0.074 0.000 0.989 117 N HN 0.261 nan 8.380 nan 0.000 0.426 118 M N -0.348 119.341 119.600 0.149 0.000 2.229 118 M HA -0.073 4.414 4.480 0.011 0.000 0.264 118 M C 2.217 178.573 176.300 0.093 0.000 1.063 118 M CA 0.975 56.376 55.300 0.169 0.000 1.114 118 M CB -0.091 32.635 32.600 0.209 0.000 1.387 118 M HN 0.125 nan 8.290 nan 0.000 0.420 119 R N 0.647 121.169 120.500 0.036 0.000 2.066 119 R HA -0.102 4.245 4.340 0.011 0.000 0.232 119 R C 2.159 178.410 176.300 -0.082 0.000 1.131 119 R CA 1.513 57.560 56.100 -0.089 0.000 0.955 119 R CB -0.109 29.962 30.300 -0.381 0.000 0.851 119 R HN 0.325 nan 8.270 nan 0.000 0.432 120 R N 0.602 121.064 120.500 -0.062 0.000 2.091 120 R HA -0.129 4.217 4.340 0.011 0.000 0.238 120 R C 1.863 178.167 176.300 0.006 0.000 1.136 120 R CA 1.903 57.981 56.100 -0.036 0.000 0.959 120 R CB -0.487 29.800 30.300 -0.020 0.000 0.856 120 R HN 0.608 nan 8.270 nan 0.000 0.437 121 N N -0.641 118.085 118.700 0.044 0.000 2.398 121 N HA -0.011 4.736 4.740 0.011 0.000 0.188 121 N C 0.768 176.311 175.510 0.055 0.000 1.122 121 N CA 0.528 53.619 53.050 0.068 0.000 0.866 121 N CB 0.667 39.227 38.487 0.123 0.000 0.970 121 N HN 0.221 nan 8.380 nan 0.000 0.462 122 G N 0.265 109.087 108.800 0.036 0.000 2.162 122 G HA2 -0.334 3.632 3.960 0.011 0.000 0.260 122 G HA3 -0.334 3.632 3.960 0.011 0.000 0.260 122 G C 0.877 175.804 174.900 0.045 0.000 0.976 122 G CA 0.465 45.583 45.100 0.030 0.000 0.655 122 G HN 0.398 nan 8.290 nan 0.000 0.533 123 S N -0.630 115.110 115.700 0.066 0.000 2.382 123 S HA 0.128 4.605 4.470 0.011 0.000 0.228 123 S C 1.117 175.761 174.600 0.073 0.000 1.027 123 S CA 0.826 59.070 58.200 0.075 0.000 0.991 123 S CB -0.004 63.255 63.200 0.099 0.000 0.823 123 S HN 0.514 nan 8.310 nan 0.000 0.469 124 L N 2.467 123.738 121.223 0.080 0.000 2.287 124 L HA 0.345 4.692 4.340 0.011 0.000 0.287 124 L C 0.061 176.972 176.870 0.069 0.000 1.022 124 L CA -0.652 54.243 54.840 0.091 0.000 0.814 124 L CB 1.111 43.258 42.059 0.148 0.000 1.217 124 L HN 0.071 nan 8.230 nan 0.000 0.420 125 E N 1.787 122.024 120.200 0.063 0.000 2.392 125 E HA -0.039 4.317 4.350 0.011 0.000 0.259 125 E C 0.451 177.107 176.600 0.094 0.000 1.108 125 E CA -0.220 56.213 56.400 0.054 0.000 0.916 125 E CB 0.967 30.689 29.700 0.038 0.000 0.989 125 E HN 0.455 nan 8.360 nan 0.000 0.432 126 Q N 1.828 121.677 119.800 0.082 0.000 2.096 126 Q HA -0.182 4.164 4.340 0.011 0.000 0.208 126 Q C 1.884 177.975 176.000 0.152 0.000 0.993 126 Q CA 2.463 58.346 55.803 0.133 0.000 0.862 126 Q CB -0.822 27.967 28.738 0.085 0.000 0.915 126 Q HN 0.801 nan 8.270 nan 0.000 0.416 127 G N -0.423 108.430 108.800 0.088 0.000 2.440 127 G HA2 -0.273 3.694 3.960 0.011 0.000 0.218 127 G HA3 -0.273 3.694 3.960 0.011 0.000 0.218 127 G C 1.327 176.266 174.900 0.067 0.000 1.154 127 G CA 1.153 46.290 45.100 0.060 0.000 0.767 127 G HN 0.394 nan 8.290 nan 0.000 0.552 128 M N -1.126 118.525 119.600 0.084 0.000 2.099 128 M HA 0.053 4.539 4.480 0.011 0.000 0.262 128 M C 2.342 178.719 176.300 0.130 0.000 1.067 128 M CA 1.127 56.478 55.300 0.086 0.000 1.124 128 M CB -0.410 32.238 32.600 0.080 0.000 1.353 128 M HN 0.270 nan 8.290 nan 0.000 0.410 129 Y N 1.844 122.172 120.300 0.047 0.000 2.081 129 Y HA -0.311 4.258 4.550 0.032 0.000 0.280 129 Y C 2.094 178.036 175.900 0.070 0.000 1.163 129 Y CA 1.951 60.091 58.100 0.067 0.000 1.135 129 Y CB -0.573 37.924 38.460 0.062 0.000 0.970 129 Y HN 0.261 nan 8.280 nan 0.000 0.498 130 N N -0.665 118.040 118.700 0.008 0.000 2.149 130 N HA -0.165 4.582 4.740 0.011 0.000 0.188 130 N C 1.791 177.252 175.510 -0.082 0.000 1.019 130 N CA 1.966 54.970 53.050 -0.076 0.000 0.857 130 N CB -0.847 37.648 38.487 0.013 0.000 0.997 130 N HN 0.406 nan 8.380 nan 0.000 0.426 131 T N 1.449 115.986 114.554 -0.027 0.000 2.701 131 T HA 0.016 4.373 4.350 0.011 0.000 0.263 131 T C 2.099 176.822 174.700 0.039 0.000 1.040 131 T CA 0.682 62.784 62.100 0.004 0.000 1.147 131 T CB -0.307 68.589 68.868 0.047 0.000 0.865 131 T HN 0.125 nan 8.240 nan 0.000 0.426 132 L N 0.782 121.994 121.223 -0.017 0.000 2.079 132 L HA -0.093 4.254 4.340 0.011 0.000 0.210 132 L C 2.905 179.661 176.870 -0.190 0.000 1.081 132 L CA 1.146 55.904 54.840 -0.137 0.000 0.752 132 L CB -0.470 41.534 42.059 -0.092 0.000 0.896 132 L HN 0.157 nan 8.230 nan 0.000 0.433 133 E N -0.033 120.102 120.200 -0.107 0.000 2.107 133 E HA -0.164 4.193 4.350 0.011 0.000 0.191 133 E C 2.135 178.748 176.600 0.021 0.000 0.982 133 E CA 0.817 57.215 56.400 -0.004 0.000 0.809 133 E CB -0.014 29.549 29.700 -0.229 0.000 0.756 133 E HN 0.491 nan 8.360 nan 0.000 0.459 134 E N -0.323 119.846 120.200 -0.052 0.000 2.077 134 E HA -0.188 4.169 4.350 0.011 0.000 0.193 134 E C 2.035 178.589 176.600 -0.078 0.000 0.989 134 E CA 0.686 57.035 56.400 -0.086 0.000 0.800 134 E CB -0.341 29.257 29.700 -0.171 0.000 0.746 134 E HN 0.379 nan 8.360 nan 0.000 0.452 135 W N 0.522 121.741 121.300 -0.134 0.000 2.335 135 W HA -0.211 4.454 4.660 0.008 0.000 0.311 135 W C 2.237 178.710 176.519 -0.078 0.000 1.213 135 W CA 1.154 58.414 57.345 -0.142 0.000 1.274 135 W CB -0.675 28.599 29.460 -0.311 0.000 1.148 135 W HN 0.161 nan 8.180 nan 0.000 0.498 136 Y N 0.260 120.682 120.300 0.203 0.000 2.207 136 Y HA -0.285 4.270 4.550 0.009 0.000 0.287 136 Y C 2.295 178.233 175.900 0.063 0.000 1.156 136 Y CA 1.453 59.596 58.100 0.072 0.000 1.182 136 Y CB -0.445 38.003 38.460 -0.020 0.000 0.979 136 Y HN -0.101 nan 8.280 nan 0.000 0.521 137 K N -0.497 120.031 120.400 0.214 0.000 2.026 137 K HA -0.195 4.131 4.320 0.011 0.000 0.208 137 K C 1.842 178.522 176.600 0.134 0.000 1.048 137 K CA 1.778 58.147 56.287 0.136 0.000 0.929 137 K CB -0.495 32.058 32.500 0.089 0.000 0.713 137 K HN 0.196 nan 8.250 nan 0.000 0.439 138 F N 1.713 121.663 119.950 0.000 0.000 2.134 138 F HA -0.113 4.420 4.527 0.010 0.000 0.299 138 F C 1.794 177.624 175.800 0.051 0.000 1.097 138 F CA 1.149 59.137 58.000 -0.021 0.000 1.264 138 F CB -0.115 38.801 39.000 -0.140 0.000 1.001 138 F HN -0.098 nan 8.300 nan 0.000 0.479 139 I N 0.359 120.985 120.570 0.094 0.000 2.208 139 I HA -0.313 3.864 4.170 0.011 0.000 0.245 139 I C 2.481 178.552 176.117 -0.076 0.000 1.097 139 I CA 1.871 63.177 61.300 0.011 0.000 1.363 139 I CB -0.573 37.509 38.000 0.137 0.000 1.051 139 I HN 0.239 nan 8.210 nan 0.000 0.413 140 E N 0.807 120.993 120.200 -0.022 0.000 2.153 140 E HA -0.251 4.106 4.350 0.011 0.000 0.194 140 E C 1.933 178.495 176.600 -0.063 0.000 0.988 140 E CA 1.282 57.669 56.400 -0.022 0.000 0.811 140 E CB 0.117 29.834 29.700 0.029 0.000 0.746 140 E HN 0.534 nan 8.360 nan 0.000 0.466 141 E N -0.571 119.552 120.200 -0.129 0.000 2.216 141 E HA -0.083 4.273 4.350 0.011 0.000 0.192 141 E C 1.951 178.421 176.600 -0.217 0.000 0.988 141 E CA 1.177 57.486 56.400 -0.152 0.000 0.834 141 E CB 0.258 29.863 29.700 -0.158 0.000 0.772 141 E HN 0.217 nan 8.360 nan 0.000 0.479 142 S N -0.443 115.043 115.700 -0.356 0.000 2.524 142 S HA 0.175 4.652 4.470 0.011 0.000 0.222 142 S C 0.639 175.176 174.600 -0.105 0.000 1.040 142 S CA -0.346 57.649 58.200 -0.343 0.000 0.915 142 S CB 0.602 63.328 63.200 -0.790 0.000 0.831 142 S HN -0.060 nan 8.310 nan 0.000 0.492 143 I N 2.586 123.119 120.570 -0.061 0.000 2.498 143 I HA 0.387 4.564 4.170 0.011 0.000 0.290 143 I C -0.758 175.390 176.117 0.051 0.000 1.032 143 I CA -0.586 60.755 61.300 0.069 0.000 1.073 143 I CB 1.431 39.479 38.000 0.079 0.000 1.251 143 I HN 0.281 nan 8.210 nan 0.000 0.426 144 H N 5.481 124.547 119.070 -0.006 0.000 2.668 144 H HA 0.502 5.065 4.556 0.012 0.000 0.303 144 H C -1.204 174.093 175.328 -0.052 0.000 1.074 144 H CA -0.166 55.859 56.048 -0.037 0.000 1.406 144 H CB 1.112 30.844 29.762 -0.051 0.000 1.442 144 H HN 0.281 nan 8.280 nan 0.000 0.482 145 V N 6.373 125.919 119.914 -0.613 0.000 2.293 145 V HA 0.104 4.231 4.120 0.011 0.000 0.275 145 V C -0.014 175.740 176.094 -0.567 0.000 1.021 145 V CA -0.818 61.163 62.300 -0.532 0.000 0.815 145 V CB 0.712 32.211 31.823 -0.539 0.000 1.025 145 V HN 0.781 nan 8.190 nan 0.000 0.448 146 Q N 3.602 123.178 119.800 -0.375 0.000 2.297 146 Q HA 0.570 4.916 4.340 0.011 0.000 0.267 146 Q C -0.200 175.775 176.000 -0.041 0.000 1.006 146 Q CA 0.370 56.095 55.803 -0.130 0.000 0.896 146 Q CB 1.137 29.919 28.738 0.074 0.000 1.186 146 Q HN 0.934 nan 8.270 nan 0.000 0.392 147 A N 4.711 127.491 122.820 -0.066 0.000 2.547 147 A HA 0.339 4.666 4.320 0.011 0.000 0.279 147 A C -0.776 176.708 177.584 -0.167 0.000 1.088 147 A CA -0.638 51.367 52.037 -0.053 0.000 0.796 147 A CB 0.950 19.971 19.000 0.035 0.000 1.308 147 A HN 0.904 nan 8.150 nan 0.000 0.415 148 D N 0.883 121.094 120.400 -0.315 0.000 2.470 148 D HA 0.197 4.844 4.640 0.011 0.000 0.238 148 D C -0.265 175.842 176.300 -0.321 0.000 1.054 148 D CA 0.630 54.329 54.000 -0.502 0.000 0.896 148 D CB 0.839 40.839 40.800 -1.333 0.000 1.118 148 D HN 0.412 nan 8.370 nan 0.000 0.497 149 L N 0.919 122.011 121.223 -0.219 0.000 2.472 149 L HA 0.433 4.780 4.340 0.011 0.000 0.260 149 L C -1.924 174.934 176.870 -0.020 0.000 0.963 149 L CA -0.564 54.247 54.840 -0.048 0.000 0.829 149 L CB 2.571 44.688 42.059 0.097 0.000 1.348 149 L HN -0.223 nan 8.230 nan 0.000 0.408 150 I N 5.229 125.780 120.570 -0.031 0.000 2.378 150 I HA 0.441 4.618 4.170 0.011 0.000 0.291 150 I C -0.580 175.532 176.117 -0.009 0.000 0.992 150 I CA -0.448 60.835 61.300 -0.028 0.000 1.154 150 I CB 1.704 39.623 38.000 -0.133 0.000 1.315 150 I HN 0.462 nan 8.210 nan 0.000 0.448 151 I N 6.570 127.156 120.570 0.027 0.000 2.304 151 I HA 0.142 4.319 4.170 0.011 0.000 0.291 151 I C -0.865 175.271 176.117 0.032 0.000 1.018 151 I CA -0.592 60.714 61.300 0.009 0.000 1.260 151 I CB 0.659 38.647 38.000 -0.021 0.000 1.390 151 I HN 0.445 nan 8.210 nan 0.000 0.475 152 Y N 7.986 128.207 120.300 -0.132 0.000 2.385 152 Y HA 0.430 4.986 4.550 0.010 0.000 0.341 152 Y C -0.543 175.288 175.900 -0.114 0.000 0.965 152 Y CA -1.454 56.574 58.100 -0.119 0.000 1.180 152 Y CB 0.696 39.068 38.460 -0.147 0.000 1.139 152 Y HN 0.370 nan 8.280 nan 0.000 0.502 153 L N 7.999 129.150 121.223 -0.120 0.000 2.375 153 L HA 0.374 4.721 4.340 0.011 0.000 0.276 153 L C 0.599 177.217 176.870 -0.419 0.000 1.162 153 L CA -0.158 54.529 54.840 -0.254 0.000 0.991 153 L CB -0.022 41.958 42.059 -0.131 0.000 1.315 153 L HN 0.494 nan 8.230 nan 0.000 0.431 154 R N 2.512 122.599 120.500 -0.688 0.000 2.389 154 R HA 0.367 4.714 4.340 0.011 0.000 0.295 154 R C -0.160 175.981 176.300 -0.264 0.000 1.075 154 R CA 0.011 55.678 56.100 -0.722 0.000 1.005 154 R CB 0.915 30.762 30.300 -0.754 0.000 0.987 154 R HN 0.654 nan 8.270 nan 0.000 0.452 155 T N -0.171 114.314 114.554 -0.116 0.000 2.883 155 T HA 0.387 4.744 4.350 0.011 0.000 0.296 155 T C -0.324 174.320 174.700 -0.094 0.000 1.117 155 T CA -0.967 61.092 62.100 -0.068 0.000 1.006 155 T CB 1.586 70.430 68.868 -0.040 0.000 1.191 155 T HN 0.521 nan 8.240 nan 0.000 0.508 156 S N 0.494 116.113 115.700 -0.134 0.000 2.586 156 S HA 0.436 4.912 4.470 0.011 0.000 0.274 156 S C -2.002 172.464 174.600 -0.223 0.000 1.281 156 S CA -1.261 56.788 58.200 -0.253 0.000 1.035 156 S CB 0.822 63.937 63.200 -0.141 0.000 0.962 156 S HN 0.525 nan 8.310 nan 0.000 0.512 157 P HA -0.080 nan 4.420 nan 0.000 0.219 157 P C 0.894 178.189 177.300 -0.007 0.000 1.146 157 P CA 1.106 64.131 63.100 -0.124 0.000 0.808 157 P CB 0.069 31.699 31.700 -0.117 0.000 0.779 158 E N -0.967 119.215 120.200 -0.030 0.000 2.072 158 E HA -0.089 4.267 4.350 0.011 0.000 0.190 158 E C 2.017 178.666 176.600 0.082 0.000 0.982 158 E CA 0.765 57.181 56.400 0.026 0.000 0.803 158 E CB -1.056 28.638 29.700 -0.010 0.000 0.755 158 E HN -0.008 nan 8.360 nan 0.000 0.453 159 V N 0.801 120.735 119.914 0.033 0.000 2.307 159 V HA -0.241 3.886 4.120 0.011 0.000 0.245 159 V C 2.194 178.322 176.094 0.057 0.000 1.045 159 V CA 1.704 64.027 62.300 0.038 0.000 1.024 159 V CB -0.754 31.072 31.823 0.006 0.000 0.651 159 V HN 0.353 nan 8.190 nan 0.000 0.449 160 A N -0.783 122.072 122.820 0.057 0.000 1.917 160 A HA -0.332 3.994 4.320 0.011 0.000 0.219 160 A C 2.159 179.810 177.584 0.112 0.000 1.182 160 A CA 2.454 54.538 52.037 0.079 0.000 0.633 160 A CB -0.910 18.140 19.000 0.082 0.000 0.819 160 A HN 0.660 nan 8.150 nan 0.000 0.448 161 Y N 0.794 121.111 120.300 0.028 0.000 2.165 161 Y HA -0.227 4.330 4.550 0.012 0.000 0.286 161 Y C 2.290 178.205 175.900 0.025 0.000 1.155 161 Y CA 2.312 60.433 58.100 0.034 0.000 1.164 161 Y CB -0.319 38.158 38.460 0.028 0.000 0.978 161 Y HN 0.514 nan 8.280 nan 0.000 0.513 162 E N -0.292 119.957 120.200 0.082 0.000 2.058 162 E HA -0.241 4.116 4.350 0.011 0.000 0.194 162 E C 2.280 178.845 176.600 -0.058 0.000 0.997 162 E CA 1.544 57.946 56.400 0.004 0.000 0.801 162 E CB -0.191 29.544 29.700 0.058 0.000 0.746 162 E HN 0.469 nan 8.360 nan 0.000 0.450 163 R N 0.328 120.815 120.500 -0.022 0.000 2.096 163 R HA -0.091 4.255 4.340 0.011 0.000 0.235 163 R C 2.404 178.677 176.300 -0.044 0.000 1.127 163 R CA 1.028 57.117 56.100 -0.018 0.000 0.968 163 R CB -0.312 29.996 30.300 0.014 0.000 0.861 163 R HN 0.192 nan 8.270 nan 0.000 0.440 164 I N 0.455 120.982 120.570 -0.072 0.000 2.226 164 I HA -0.287 3.890 4.170 0.011 0.000 0.245 164 I C 2.456 178.474 176.117 -0.165 0.000 1.100 164 I CA 1.187 62.429 61.300 -0.098 0.000 1.374 164 I CB -0.124 37.818 38.000 -0.096 0.000 1.057 164 I HN 0.073 nan 8.210 nan 0.000 0.413 165 R N 0.584 120.922 120.500 -0.270 0.000 2.075 165 R HA -0.137 4.210 4.340 0.011 0.000 0.232 165 R C 2.185 178.410 176.300 -0.126 0.000 1.126 165 R CA 1.323 57.275 56.100 -0.247 0.000 0.963 165 R CB -0.763 29.337 30.300 -0.333 0.000 0.858 165 R HN 0.529 nan 8.270 nan 0.000 0.435 166 Q N -0.109 119.635 119.800 -0.092 0.000 2.061 166 Q HA -0.150 4.196 4.340 0.011 0.000 0.204 166 Q C 2.235 178.210 176.000 -0.042 0.000 0.984 166 Q CA 1.660 57.433 55.803 -0.051 0.000 0.846 166 Q CB -0.252 28.467 28.738 -0.032 0.000 0.902 166 Q HN 0.246 nan 8.270 nan 0.000 0.421 167 R N 0.417 120.893 120.500 -0.040 0.000 2.092 167 R HA -0.072 4.275 4.340 0.011 0.000 0.231 167 R C 0.547 176.828 176.300 -0.032 0.000 1.119 167 R CA 1.033 57.118 56.100 -0.026 0.000 0.970 167 R CB -0.165 30.128 30.300 -0.012 0.000 0.864 167 R HN 0.225 nan 8.270 nan 0.000 0.440 168 A N 1.004 123.793 122.820 -0.051 0.000 2.800 168 A HA -0.207 4.119 4.320 0.011 0.000 0.292 168 A C -0.430 177.130 177.584 -0.041 0.000 1.474 168 A CA 0.952 52.956 52.037 -0.055 0.000 0.744 168 A CB -1.882 17.089 19.000 -0.047 0.000 1.044 168 A HN 0.526 nan 8.150 nan 0.000 0.489 169 R N 0.481 120.960 120.500 -0.034 0.000 2.484 169 R HA 0.199 4.546 4.340 0.011 0.000 0.293 169 R C 1.881 178.156 176.300 -0.042 0.000 1.023 169 R CA 0.501 56.589 56.100 -0.020 0.000 1.037 169 R CB 0.394 30.699 30.300 0.008 0.000 0.951 169 R HN 1.010 nan 8.270 nan 0.000 0.418 170 S N 2.447 118.127 115.700 -0.033 0.000 2.400 170 S HA -0.205 4.272 4.470 0.011 0.000 0.232 170 S C 1.185 175.747 174.600 -0.064 0.000 1.025 170 S CA 1.306 59.479 58.200 -0.045 0.000 0.993 170 S CB -0.004 63.178 63.200 -0.031 0.000 0.808 170 S HN 0.631 nan 8.310 nan 0.000 0.478 171 E N 1.578 121.753 120.200 -0.041 0.000 2.204 171 E HA -0.034 4.323 4.350 0.011 0.000 0.194 171 E C 1.742 178.174 176.600 -0.279 0.000 0.989 171 E CA 1.264 57.642 56.400 -0.037 0.000 0.824 171 E CB -0.199 29.571 29.700 0.117 0.000 0.756 171 E HN 0.763 nan 8.360 nan 0.000 0.477 172 E N -0.007 120.036 120.200 -0.263 0.000 2.465 172 E HA 0.016 4.373 4.350 0.011 0.000 0.191 172 E C 1.381 177.812 176.600 -0.282 0.000 1.053 172 E CA 0.349 56.513 56.400 -0.393 0.000 0.869 172 E CB 0.295 29.888 29.700 -0.177 0.000 0.977 172 E HN 0.210 nan 8.360 nan 0.000 0.483 173 S N -0.383 115.190 115.700 -0.212 0.000 2.399 173 S HA -0.158 4.319 4.470 0.011 0.000 0.231 173 S C 1.803 176.331 174.600 -0.120 0.000 1.022 173 S CA 0.688 58.806 58.200 -0.137 0.000 0.983 173 S CB -0.280 62.863 63.200 -0.095 0.000 0.803 173 S HN 0.338 nan 8.310 nan 0.000 0.480 174 C N 1.847 121.049 119.300 -0.165 0.000 2.754 174 C HA 0.478 4.944 4.460 0.011 0.000 0.276 174 C C 0.701 175.629 174.990 -0.104 0.000 1.264 174 C CA -0.866 58.087 59.018 -0.108 0.000 1.700 174 C CB -1.221 26.462 27.740 -0.094 0.000 1.885 174 C HN 0.397 nan 8.230 nan 0.000 0.607 175 V N 4.964 124.788 119.914 -0.150 0.000 2.450 175 V HA 0.145 4.271 4.120 0.011 0.000 0.281 175 V C -1.591 174.605 176.094 0.169 0.000 1.019 175 V CA -0.280 61.987 62.300 -0.054 0.000 1.062 175 V CB 0.087 31.886 31.823 -0.041 0.000 0.979 175 V HN 0.359 nan 8.190 nan 0.000 0.477 176 P HA 0.213 nan 4.420 nan 0.000 0.282 176 P C 0.695 178.105 177.300 0.183 0.000 1.259 176 P CA -0.704 62.503 63.100 0.178 0.000 0.826 176 P CB 1.358 33.111 31.700 0.088 0.000 1.064 177 L N 1.781 122.952 121.223 -0.088 0.000 2.081 177 L HA -0.217 4.130 4.340 0.011 0.000 0.212 177 L C 2.260 179.144 176.870 0.024 0.000 1.080 177 L CA 2.256 57.007 54.840 -0.148 0.000 0.754 177 L CB -1.297 40.511 42.059 -0.419 0.000 0.893 177 L HN 0.316 nan 8.230 nan 0.000 0.433 178 K N -1.150 119.275 120.400 0.042 0.000 2.074 178 K HA -0.300 4.026 4.320 0.011 0.000 0.209 178 K C 2.151 178.845 176.600 0.157 0.000 1.048 178 K CA 2.099 58.435 56.287 0.081 0.000 0.926 178 K CB -0.941 31.603 32.500 0.074 0.000 0.713 178 K HN 0.495 nan 8.250 nan 0.000 0.444 179 Y N 0.735 121.082 120.300 0.079 0.000 2.165 179 Y HA -0.144 4.406 4.550 0.001 0.000 0.286 179 Y C 1.607 177.580 175.900 0.122 0.000 1.155 179 Y CA 1.902 60.069 58.100 0.112 0.000 1.164 179 Y CB -0.120 38.431 38.460 0.151 0.000 0.978 179 Y HN 0.045 nan 8.280 nan 0.000 0.513 180 L N -0.530 120.807 121.223 0.190 0.000 2.156 180 L HA -0.204 4.142 4.340 0.011 0.000 0.208 180 L C 2.397 179.314 176.870 0.079 0.000 1.095 180 L CA 1.172 56.081 54.840 0.115 0.000 0.770 180 L CB -0.576 41.601 42.059 0.196 0.000 0.914 180 L HN 0.235 nan 8.230 nan 0.000 0.439 181 Q N 0.097 119.942 119.800 0.075 0.000 2.079 181 Q HA -0.222 4.124 4.340 0.011 0.000 0.200 181 Q C 2.113 178.174 176.000 0.102 0.000 0.974 181 Q CA 1.550 57.404 55.803 0.085 0.000 0.840 181 Q CB -0.062 28.708 28.738 0.053 0.000 0.898 181 Q HN 0.509 nan 8.270 nan 0.000 0.430 182 E N 0.545 120.768 120.200 0.038 0.000 2.058 182 E HA -0.194 4.162 4.350 0.011 0.000 0.194 182 E C 2.003 178.579 176.600 -0.040 0.000 0.997 182 E CA 1.020 57.416 56.400 -0.006 0.000 0.801 182 E CB -0.087 29.590 29.700 -0.039 0.000 0.746 182 E HN 0.290 nan 8.360 nan 0.000 0.450 183 L N -0.003 121.152 121.223 -0.113 0.000 2.093 183 L HA -0.191 4.156 4.340 0.011 0.000 0.208 183 L C 2.572 179.557 176.870 0.191 0.000 1.085 183 L CA 1.221 56.012 54.840 -0.081 0.000 0.755 183 L CB -0.441 41.486 42.059 -0.221 0.000 0.904 183 L HN 0.236 nan 8.230 nan 0.000 0.435 184 H N 0.361 119.471 119.070 0.067 0.000 2.319 184 H HA -0.171 4.389 4.556 0.007 0.000 0.299 184 H C 2.123 177.545 175.328 0.156 0.000 1.092 184 H CA 1.775 57.888 56.048 0.109 0.000 1.302 184 H CB 0.194 29.992 29.762 0.061 0.000 1.373 184 H HN 0.158 nan 8.280 nan 0.000 0.497 185 E N 0.327 120.549 120.200 0.038 0.000 2.204 185 E HA -0.088 4.269 4.350 0.011 0.000 0.194 185 E C 2.513 179.117 176.600 0.007 0.000 0.989 185 E CA 0.686 57.076 56.400 -0.018 0.000 0.824 185 E CB -0.086 29.653 29.700 0.065 0.000 0.756 185 E HN 0.558 nan 8.360 nan 0.000 0.477 186 L N -0.145 121.093 121.223 0.024 0.000 2.156 186 L HA -0.139 4.207 4.340 0.011 0.000 0.208 186 L C 2.251 179.132 176.870 0.018 0.000 1.095 186 L CA 0.969 55.811 54.840 0.002 0.000 0.770 186 L CB -0.432 41.590 42.059 -0.063 0.000 0.914 186 L HN 0.124 nan 8.230 nan 0.000 0.439 187 H N -0.361 118.707 119.070 -0.004 0.000 2.357 187 H HA -0.109 4.451 4.556 0.008 0.000 0.301 187 H C 2.269 177.467 175.328 -0.217 0.000 1.082 187 H CA 1.167 57.201 56.048 -0.023 0.000 1.342 187 H CB 0.121 29.892 29.762 0.015 0.000 1.389 187 H HN 0.201 nan 8.280 nan 0.000 0.511 188 E N 0.634 120.782 120.200 -0.086 0.000 2.051 188 E HA -0.161 4.195 4.350 0.011 0.000 0.192 188 E C 1.696 178.200 176.600 -0.160 0.000 0.991 188 E CA 1.150 57.436 56.400 -0.191 0.000 0.799 188 E CB -0.209 29.366 29.700 -0.209 0.000 0.748 188 E HN 0.545 nan 8.360 nan 0.000 0.449 189 D N -0.165 120.259 120.400 0.039 0.000 2.158 189 D HA -0.170 4.477 4.640 0.011 0.000 0.197 189 D C 1.638 177.992 176.300 0.090 0.000 0.995 189 D CA 0.877 54.964 54.000 0.145 0.000 0.846 189 D CB -0.343 40.514 40.800 0.096 0.000 0.941 189 D HN 0.285 nan 8.370 nan 0.000 0.456 190 W N 0.919 122.117 121.300 -0.171 0.000 2.488 190 W HA 0.091 4.756 4.660 0.009 0.000 0.304 190 W C 1.740 178.124 176.519 -0.225 0.000 1.175 190 W CA 0.746 57.962 57.345 -0.215 0.000 1.365 190 W CB -0.549 28.797 29.460 -0.189 0.000 1.131 190 W HN -0.111 nan 8.180 nan 0.000 0.520 191 L N 0.193 121.111 121.223 -0.509 0.000 2.463 191 L HA -0.008 4.338 4.340 0.011 0.000 0.219 191 L C 1.962 178.568 176.870 -0.441 0.000 1.088 191 L CA 0.065 54.440 54.840 -0.776 0.000 0.849 191 L CB -0.234 41.100 42.059 -1.208 0.000 1.012 191 L HN -0.036 nan 8.230 nan 0.000 0.468 192 I N -1.113 119.240 120.570 -0.361 0.000 2.899 192 I HA -0.032 4.144 4.170 0.011 0.000 0.257 192 I C 2.284 178.232 176.117 -0.281 0.000 1.115 192 I CA 0.958 62.064 61.300 -0.324 0.000 1.451 192 I CB -0.961 36.785 38.000 -0.423 0.000 1.251 192 I HN 0.231 nan 8.210 nan 0.000 0.456 193 H N 1.855 120.887 119.070 -0.063 0.000 2.544 193 H HA 0.157 4.719 4.556 0.009 0.000 0.269 193 H C 0.194 175.490 175.328 -0.054 0.000 0.970 193 H CA 0.076 56.096 56.048 -0.047 0.000 1.219 193 H CB 0.014 29.755 29.762 -0.036 0.000 1.421 193 H HN 0.377 nan 8.280 nan 0.000 0.555 194 Q N 0.481 120.286 119.800 0.009 0.000 2.452 194 Q HA -0.211 4.135 4.340 0.011 0.000 0.318 194 Q C 0.329 176.328 176.000 -0.001 0.000 1.386 194 Q CA 0.225 56.018 55.803 -0.017 0.000 0.872 194 Q CB -1.195 27.519 28.738 -0.041 0.000 1.151 194 Q HN 0.469 nan 8.270 nan 0.000 0.417 195 R N 0.188 120.692 120.500 0.007 0.000 2.356 195 R HA 0.131 4.478 4.340 0.011 0.000 0.234 195 R C 0.134 176.364 176.300 -0.117 0.000 0.929 195 R CA 0.011 56.090 56.100 -0.035 0.000 1.084 195 R CB 0.477 30.767 30.300 -0.018 0.000 1.105 195 R HN 0.095 nan 8.270 nan 0.000 0.515 196 R N -0.104 120.305 120.500 -0.151 0.000 2.778 196 R HA 0.320 4.667 4.340 0.011 0.000 0.277 196 R C -1.760 174.417 176.300 -0.205 0.000 0.977 196 R CA -2.419 53.459 56.100 -0.370 0.000 0.950 196 R CB 0.165 29.950 30.300 -0.858 0.000 1.165 196 R HN -0.171 nan 8.270 nan 0.000 0.474 197 P HA -0.320 nan 4.420 nan 0.000 0.223 197 P C 0.921 178.202 177.300 -0.031 0.000 0.816 197 P CA 1.791 64.858 63.100 -0.055 0.000 1.074 197 P CB 0.305 32.023 31.700 0.029 0.000 0.700 198 Q N -1.211 118.575 119.800 -0.024 0.000 2.141 198 Q HA 0.188 4.534 4.340 0.011 0.000 0.207 198 Q C 0.570 176.531 176.000 -0.065 0.000 0.996 198 Q CA 0.850 56.617 55.803 -0.060 0.000 0.850 198 Q CB -1.036 27.646 28.738 -0.093 0.000 0.952 198 Q HN 0.160 nan 8.270 nan 0.000 0.512 199 S N 0.626 116.255 115.700 -0.119 0.000 3.386 199 S HA -0.234 4.243 4.470 0.011 0.000 0.403 199 S C 0.548 175.068 174.600 -0.133 0.000 0.893 199 S CA -0.026 58.101 58.200 -0.122 0.000 1.336 199 S CB -2.317 60.858 63.200 -0.041 0.000 0.925 199 S HN 1.198 nan 8.310 nan 0.000 0.589 200 C N 2.103 121.326 119.300 -0.129 0.000 2.696 200 C HA -0.095 4.371 4.460 0.011 0.000 0.373 200 C C 1.180 176.114 174.990 -0.093 0.000 1.123 200 C CA 0.357 59.314 59.018 -0.102 0.000 1.038 200 C CB -0.843 26.828 27.740 -0.115 0.000 1.629 200 C HN 0.889 nan 8.230 nan 0.000 0.372 201 K N 0.560 120.922 120.400 -0.064 0.000 2.295 201 K HA 0.560 4.886 4.320 0.011 0.000 0.270 201 K C -0.257 176.300 176.600 -0.072 0.000 1.011 201 K CA -0.280 55.977 56.287 -0.050 0.000 0.953 201 K CB 0.510 33.006 32.500 -0.005 0.000 0.956 201 K HN 0.602 nan 8.250 nan 0.000 0.477 202 V N 3.912 123.774 119.914 -0.085 0.000 2.384 202 V HA 0.234 4.360 4.120 0.011 0.000 0.287 202 V C -0.521 175.552 176.094 -0.035 0.000 1.020 202 V CA -1.083 61.159 62.300 -0.097 0.000 0.850 202 V CB 1.484 33.199 31.823 -0.181 0.000 0.987 202 V HN 0.509 nan 8.190 nan 0.000 0.436 203 L N 7.330 128.549 121.223 -0.005 0.000 2.272 203 L HA 0.617 4.963 4.340 0.011 0.000 0.289 203 L C -0.354 176.526 176.870 0.016 0.000 1.032 203 L CA 0.194 55.041 54.840 0.012 0.000 0.810 203 L CB 1.478 43.556 42.059 0.032 0.000 1.205 203 L HN 0.438 nan 8.230 nan 0.000 0.422 204 V N 6.582 126.501 119.914 0.007 0.000 2.370 204 V HA 0.441 4.567 4.120 0.011 0.000 0.279 204 V C -0.104 175.940 176.094 -0.083 0.000 1.029 204 V CA -0.495 61.794 62.300 -0.019 0.000 0.870 204 V CB 1.178 33.005 31.823 0.006 0.000 0.984 204 V HN 0.550 nan 8.190 nan 0.000 0.451 205 L N 3.674 124.804 121.223 -0.156 0.000 2.334 205 L HA 0.523 4.869 4.340 0.011 0.000 0.273 205 L C -0.106 176.659 176.870 -0.175 0.000 1.013 205 L CA -0.302 54.455 54.840 -0.138 0.000 0.816 205 L CB 1.670 43.643 42.059 -0.143 0.000 1.278 205 L HN 0.650 nan 8.230 nan 0.000 0.431 206 D N 1.699 122.033 120.400 -0.110 0.000 2.393 206 D HA 0.406 5.053 4.640 0.011 0.000 0.232 206 D C 0.279 176.534 176.300 -0.074 0.000 1.192 206 D CA -0.098 53.843 54.000 -0.099 0.000 0.882 206 D CB 1.157 41.921 40.800 -0.061 0.000 1.038 206 D HN 0.587 nan 8.370 nan 0.000 0.499 207 A N 3.884 126.647 122.820 -0.094 0.000 2.462 207 A HA 0.183 4.509 4.320 0.011 0.000 0.261 207 A C 0.377 177.945 177.584 -0.027 0.000 1.323 207 A CA -0.379 51.628 52.037 -0.050 0.000 0.913 207 A CB -0.025 18.936 19.000 -0.063 0.000 1.028 207 A HN 0.450 nan 8.150 nan 0.000 0.511 208 D N 0.000 120.381 120.400 -0.032 0.000 6.856 208 D HA 0.000 4.647 4.640 0.011 0.000 0.175 208 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 208 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683