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 2xva_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMVIRDENY FTDKYELTRT HSEVLEAVKV VKPGKTLDLG CGNGRNSLYL DATA SEQUENCE AANGYDVDAW DKNAMSIANV ERIKSIENLD NLHTRVVDLN NLTFDRQYDF DATA SEQUENCE ILSTVVLMFL EAKTIPGLIA NMQRCTKPGG YNLIVAAMDT ADYPCTVGFP DATA SEQUENCE FAFKEGELRR YYEGWERVKY NEDVGELHRT DANGNRIKLR FATMLARKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -1 G C 0.000 174.902 174.900 0.003 0.000 0.946 -1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 0 A N 2.076 124.898 122.820 0.004 0.000 2.404 0 A HA 0.622 4.945 4.320 0.005 0.000 0.273 0 A C 0.787 178.371 177.584 -0.001 0.000 1.144 0 A CA -0.085 51.957 52.037 0.007 0.000 0.806 0 A CB 0.004 19.011 19.000 0.013 0.000 1.080 0 A HN 0.729 nan 8.150 nan 0.000 0.509 1 M N 3.043 122.645 119.600 0.004 0.000 2.252 1 M HA 0.016 4.499 4.480 0.005 0.000 0.348 1 M C 1.375 177.654 176.300 -0.036 0.000 1.334 1 M CA 0.073 55.369 55.300 -0.007 0.000 1.071 1 M CB 0.915 33.519 32.600 0.007 0.000 1.763 1 M HN 0.756 nan 8.290 nan 0.000 0.452 2 V N 2.857 122.742 119.914 -0.048 0.000 3.506 2 V HA 0.119 4.242 4.120 0.005 0.000 0.263 2 V C 0.930 176.954 176.094 -0.116 0.000 1.203 2 V CA 0.119 62.370 62.300 -0.081 0.000 1.133 2 V CB -0.327 31.462 31.823 -0.056 0.000 0.802 2 V HN 0.603 nan 8.190 nan 0.000 0.459 3 I N 2.750 123.267 120.570 -0.088 0.000 2.683 3 I HA 0.263 4.436 4.170 0.005 0.000 0.286 3 I C 0.436 176.448 176.117 -0.174 0.000 1.175 3 I CA 0.704 61.955 61.300 -0.082 0.000 1.429 3 I CB 0.089 38.077 38.000 -0.020 0.000 1.371 3 I HN 0.330 nan 8.210 nan 0.000 0.569 4 R N 4.979 125.382 120.500 -0.161 0.000 2.494 4 R HA 0.228 4.570 4.340 0.005 0.000 0.284 4 R C -0.398 175.960 176.300 0.096 0.000 1.525 4 R CA -0.714 55.255 56.100 -0.218 0.000 1.460 4 R CB 0.495 30.629 30.300 -0.277 0.000 1.134 4 R HN 0.636 nan 8.270 nan 0.000 0.592 5 D N -0.050 120.460 120.400 0.183 0.000 2.507 5 D HA -0.023 4.620 4.640 0.005 0.000 0.280 5 D C 1.117 177.618 176.300 0.335 0.000 1.219 5 D CA -0.477 53.695 54.000 0.286 0.000 1.085 5 D CB 0.599 41.493 40.800 0.158 0.000 1.134 5 D HN 0.187 nan 8.370 nan 0.000 0.583 6 E N -0.198 120.098 120.200 0.161 0.000 2.347 6 E HA -0.167 4.185 4.350 0.005 0.000 0.196 6 E C 0.357 177.016 176.600 0.098 0.000 1.008 6 E CA 0.710 57.134 56.400 0.040 0.000 0.852 6 E CB -0.429 29.219 29.700 -0.086 0.000 0.783 6 E HN 0.381 nan 8.360 nan 0.000 0.505 7 N N -0.014 118.755 118.700 0.114 0.000 2.424 7 N HA -0.060 4.683 4.740 0.005 0.000 0.178 7 N C 1.416 176.982 175.510 0.093 0.000 1.060 7 N CA 0.366 53.466 53.050 0.083 0.000 0.901 7 N CB -0.439 38.077 38.487 0.048 0.000 0.979 7 N HN 0.228 nan 8.380 nan 0.000 0.451 8 Y N 1.215 121.525 120.300 0.016 0.000 2.036 8 Y HA -0.203 4.350 4.550 0.005 0.000 0.273 8 Y C 1.730 177.531 175.900 -0.165 0.000 1.135 8 Y CA 1.811 59.830 58.100 -0.136 0.000 1.106 8 Y CB -0.551 37.744 38.460 -0.274 0.000 0.976 8 Y HN -0.152 nan 8.280 nan 0.000 0.483 9 F N -0.432 119.665 119.950 0.245 0.000 2.293 9 F HA -0.150 4.379 4.527 0.002 0.000 0.300 9 F C 2.407 178.272 175.800 0.109 0.000 1.086 9 F CA 1.586 59.724 58.000 0.229 0.000 1.375 9 F CB -1.110 38.082 39.000 0.320 0.000 1.045 9 F HN -0.010 nan 8.300 nan 0.000 0.516 10 T N -0.680 114.006 114.554 0.220 0.000 2.708 10 T HA -0.178 4.175 4.350 0.005 0.000 0.266 10 T C 1.284 175.994 174.700 0.017 0.000 1.037 10 T CA 1.824 63.990 62.100 0.110 0.000 1.146 10 T CB -0.309 68.607 68.868 0.080 0.000 0.865 10 T HN 0.133 nan 8.240 nan 0.000 0.435 11 D N 0.084 120.449 120.400 -0.059 0.000 2.305 11 D HA 0.077 4.720 4.640 0.005 0.000 0.206 11 D C 1.980 178.150 176.300 -0.216 0.000 0.974 11 D CA 0.659 54.589 54.000 -0.118 0.000 0.871 11 D CB 0.003 40.729 40.800 -0.123 0.000 0.947 11 D HN 0.337 nan 8.370 nan 0.000 0.516 12 K N -0.701 119.487 120.400 -0.352 0.000 2.244 12 K HA -0.000 4.322 4.320 0.005 0.000 0.200 12 K C 0.379 176.573 176.600 -0.676 0.000 1.052 12 K CA 0.505 56.416 56.287 -0.627 0.000 0.980 12 K CB 0.322 32.223 32.500 -0.998 0.000 0.838 12 K HN 0.072 nan 8.250 nan 0.000 0.481 13 Y N 1.264 121.545 120.300 -0.031 0.000 2.682 13 Y HA 0.275 4.827 4.550 0.003 0.000 0.251 13 Y C -0.586 175.325 175.900 0.018 0.000 1.172 13 Y CA -0.499 57.611 58.100 0.017 0.000 1.186 13 Y CB 0.688 39.195 38.460 0.079 0.000 1.216 13 Y HN 0.082 nan 8.280 nan 0.000 0.540 14 E N 0.061 120.312 120.200 0.086 0.000 2.637 14 E HA -0.225 4.128 4.350 0.005 0.000 0.265 14 E C -0.578 176.062 176.600 0.067 0.000 1.073 14 E CA 0.310 56.742 56.400 0.055 0.000 0.778 14 E CB -1.944 27.781 29.700 0.042 0.000 1.362 14 E HN 0.463 nan 8.360 nan 0.000 0.413 15 L N 0.775 122.057 121.223 0.098 0.000 2.379 15 L HA 0.278 4.621 4.340 0.005 0.000 0.269 15 L C 1.169 178.068 176.870 0.048 0.000 1.084 15 L CA -0.549 54.338 54.840 0.079 0.000 0.802 15 L CB 1.038 43.171 42.059 0.123 0.000 1.175 15 L HN -0.087 nan 8.230 nan 0.000 0.448 16 T N 1.371 115.935 114.554 0.017 0.000 2.932 16 T HA 0.031 4.384 4.350 0.005 0.000 0.312 16 T C 0.456 175.161 174.700 0.009 0.000 1.071 16 T CA -0.241 61.857 62.100 -0.003 0.000 1.128 16 T CB 0.259 69.111 68.868 -0.028 0.000 0.984 16 T HN 0.441 nan 8.240 nan 0.000 0.549 17 R N 1.774 122.269 120.500 -0.008 0.000 2.583 17 R HA -0.002 4.340 4.340 0.005 0.000 0.274 17 R C 0.116 176.391 176.300 -0.042 0.000 0.998 17 R CA 0.039 56.129 56.100 -0.017 0.000 1.081 17 R CB 0.068 30.343 30.300 -0.042 0.000 0.940 17 R HN 0.695 nan 8.270 nan 0.000 0.413 18 T N 4.349 118.872 114.554 -0.053 0.000 2.830 18 T HA -0.169 4.184 4.350 0.005 0.000 0.282 18 T C 0.360 174.998 174.700 -0.104 0.000 1.024 18 T CA 0.290 62.324 62.100 -0.110 0.000 1.144 18 T CB -0.094 68.583 68.868 -0.317 0.000 1.035 18 T HN 0.458 nan 8.240 nan 0.000 0.507 19 H N 2.954 121.940 119.070 -0.140 0.000 3.034 19 H HA -0.016 4.542 4.556 0.003 0.000 0.324 19 H C 1.642 176.889 175.328 -0.135 0.000 1.015 19 H CA 0.668 56.640 56.048 -0.126 0.000 1.429 19 H CB 0.670 30.364 29.762 -0.114 0.000 1.429 19 H HN 0.837 nan 8.280 nan 0.000 0.585 20 S N 3.856 119.409 115.700 -0.246 0.000 2.387 20 S HA -0.178 4.294 4.470 0.005 0.000 0.230 20 S C 1.445 176.065 174.600 0.034 0.000 1.035 20 S CA 1.354 59.482 58.200 -0.120 0.000 1.014 20 S CB 0.080 63.170 63.200 -0.184 0.000 0.836 20 S HN 0.686 nan 8.310 nan 0.000 0.466 21 E N 0.861 121.225 120.200 0.273 0.000 2.216 21 E HA 0.066 4.418 4.350 0.005 0.000 0.192 21 E C 2.308 178.960 176.600 0.087 0.000 0.988 21 E CA 0.681 57.175 56.400 0.156 0.000 0.834 21 E CB -0.486 29.290 29.700 0.126 0.000 0.772 21 E HN 0.511 nan 8.360 nan 0.000 0.479 22 V N 1.526 121.494 119.914 0.090 0.000 2.307 22 V HA -0.211 3.912 4.120 0.005 0.000 0.245 22 V C 2.486 178.582 176.094 0.003 0.000 1.045 22 V CA 1.198 63.526 62.300 0.048 0.000 1.024 22 V CB -0.505 31.321 31.823 0.005 0.000 0.651 22 V HN 0.198 nan 8.190 nan 0.000 0.449 23 L N -0.115 121.061 121.223 -0.079 0.000 2.079 23 L HA -0.228 4.115 4.340 0.005 0.000 0.210 23 L C 2.571 179.428 176.870 -0.023 0.000 1.081 23 L CA 2.041 56.818 54.840 -0.107 0.000 0.752 23 L CB -0.534 41.430 42.059 -0.159 0.000 0.896 23 L HN 0.448 nan 8.230 nan 0.000 0.433 24 E N 0.303 120.494 120.200 -0.015 0.000 2.046 24 E HA -0.196 4.156 4.350 0.005 0.000 0.190 24 E C 2.291 178.873 176.600 -0.030 0.000 0.982 24 E CA 0.965 57.358 56.400 -0.013 0.000 0.800 24 E CB 0.007 29.704 29.700 -0.006 0.000 0.756 24 E HN 0.414 nan 8.360 nan 0.000 0.449 25 A N 1.119 123.919 122.820 -0.033 0.000 1.917 25 A HA -0.209 4.114 4.320 0.005 0.000 0.219 25 A C 2.408 179.867 177.584 -0.208 0.000 1.182 25 A CA 2.055 54.023 52.037 -0.116 0.000 0.633 25 A CB -1.163 17.820 19.000 -0.030 0.000 0.819 25 A HN 0.365 nan 8.150 nan 0.000 0.448 26 V N -2.467 117.387 119.914 -0.100 0.000 3.078 26 V HA -0.104 4.019 4.120 0.005 0.000 0.265 26 V C 1.661 177.742 176.094 -0.021 0.000 1.122 26 V CA 2.128 64.400 62.300 -0.046 0.000 1.141 26 V CB -0.883 31.000 31.823 0.100 0.000 0.735 26 V HN 0.522 nan 8.190 nan 0.000 0.498 27 K N -0.074 120.303 120.400 -0.038 0.000 2.365 27 K HA 0.127 4.450 4.320 0.005 0.000 0.199 27 K C 1.710 178.270 176.600 -0.065 0.000 1.045 27 K CA 1.106 57.376 56.287 -0.028 0.000 0.962 27 K CB 0.245 32.736 32.500 -0.015 0.000 0.759 27 K HN 0.479 nan 8.250 nan 0.000 0.469 28 V N -0.081 119.747 119.914 -0.143 0.000 2.996 28 V HA 0.030 4.153 4.120 0.005 0.000 0.235 28 V C 0.234 176.123 176.094 -0.342 0.000 1.205 28 V CA 0.068 62.252 62.300 -0.192 0.000 1.225 28 V CB 1.164 32.868 31.823 -0.198 0.000 0.995 28 V HN -0.143 nan 8.190 nan 0.000 0.484 29 V N 2.713 122.309 119.914 -0.530 0.000 2.427 29 V HA 0.270 4.393 4.120 0.005 0.000 0.268 29 V C 0.081 176.052 176.094 -0.206 0.000 1.046 29 V CA -0.475 61.450 62.300 -0.625 0.000 0.970 29 V CB 0.670 31.852 31.823 -1.068 0.000 1.001 29 V HN 0.295 nan 8.190 nan 0.000 0.476 30 K N 6.219 126.532 120.400 -0.146 0.000 2.154 30 K HA 0.408 4.731 4.320 0.005 0.000 0.264 30 K C -2.432 173.957 176.600 -0.352 0.000 1.008 30 K CA -1.739 54.461 56.287 -0.144 0.000 0.937 30 K CB 0.102 32.538 32.500 -0.107 0.000 1.002 30 K HN 0.357 nan 8.250 nan 0.000 0.469 31 P HA 0.034 nan 4.420 nan 0.000 0.263 31 P C -0.378 176.576 177.300 -0.577 0.000 1.168 31 P CA 0.393 62.675 63.100 -1.363 0.000 0.759 31 P CB 0.578 31.794 31.700 -0.806 0.000 0.782 32 G N 1.282 109.863 108.800 -0.365 0.000 2.489 32 G HA2 0.330 4.292 3.960 0.005 0.000 0.305 32 G HA3 0.330 4.292 3.960 0.005 0.000 0.305 32 G C -1.504 173.488 174.900 0.153 0.000 1.311 32 G CA -0.794 44.296 45.100 -0.016 0.000 0.813 32 G HN 0.373 nan 8.290 nan 0.000 0.480 33 K N 0.492 120.998 120.400 0.176 0.000 2.378 33 K HA 0.510 4.833 4.320 0.005 0.000 0.288 33 K C -0.560 176.290 176.600 0.418 0.000 1.057 33 K CA 0.368 56.798 56.287 0.239 0.000 0.971 33 K CB 0.222 32.794 32.500 0.119 0.000 0.975 33 K HN 0.391 nan 8.250 nan 0.000 0.475 34 T N 4.102 118.877 114.554 0.369 0.000 2.887 34 T HA 0.444 4.797 4.350 0.005 0.000 0.288 34 T C -1.520 173.084 174.700 -0.160 0.000 1.021 34 T CA -0.724 61.486 62.100 0.184 0.000 1.000 34 T CB 1.215 70.201 68.868 0.197 0.000 1.034 34 T HN 0.354 nan 8.240 nan 0.000 0.467 35 L N 2.920 123.785 121.223 -0.596 0.000 2.376 35 L HA 0.608 4.951 4.340 0.005 0.000 0.275 35 L C -1.424 174.987 176.870 -0.765 0.000 0.987 35 L CA -0.512 53.742 54.840 -0.977 0.000 0.828 35 L CB 1.658 42.674 42.059 -1.738 0.000 1.249 35 L HN 0.501 nan 8.230 nan 0.000 0.409 36 D N 5.296 125.299 120.400 -0.662 0.000 2.460 36 D HA 0.291 4.934 4.640 0.005 0.000 0.232 36 D C -0.960 175.087 176.300 -0.421 0.000 1.079 36 D CA -0.059 53.654 54.000 -0.478 0.000 0.864 36 D CB 0.658 41.251 40.800 -0.345 0.000 1.048 36 D HN 0.541 nan 8.370 nan 0.000 0.523 37 L N 3.579 124.581 121.223 -0.367 0.000 2.268 37 L HA 0.454 4.796 4.340 0.005 0.000 0.289 37 L C 1.132 177.936 176.870 -0.109 0.000 1.064 37 L CA -0.459 54.241 54.840 -0.232 0.000 0.824 37 L CB 1.064 42.990 42.059 -0.221 0.000 1.202 37 L HN 0.740 nan 8.230 nan 0.000 0.433 38 G N 2.286 111.065 108.800 -0.035 0.000 2.545 38 G HA2 -0.238 3.724 3.960 0.005 0.000 0.279 38 G HA3 -0.238 3.724 3.960 0.005 0.000 0.279 38 G C 0.647 175.520 174.900 -0.046 0.000 1.131 38 G CA -0.060 45.031 45.100 -0.014 0.000 1.100 38 G HN 0.932 nan 8.290 nan 0.000 0.525 39 C N -0.137 119.133 119.300 -0.050 0.000 2.472 39 C HA 0.525 4.988 4.460 0.005 0.000 0.278 39 C C 2.603 177.555 174.990 -0.063 0.000 1.447 39 C CA 0.529 59.500 59.018 -0.078 0.000 1.773 39 C CB -1.283 26.407 27.740 -0.084 0.000 1.793 39 C HN 2.508 nan 8.230 nan 0.000 0.544 40 G N 1.932 110.704 108.800 -0.047 0.000 2.596 40 G HA2 -0.339 3.624 3.960 0.005 0.000 0.295 40 G HA3 -0.339 3.624 3.960 0.005 0.000 0.295 40 G C 0.488 175.358 174.900 -0.050 0.000 1.240 40 G CA 0.701 45.772 45.100 -0.049 0.000 0.985 40 G HN 0.516 nan 8.290 nan 0.000 0.555 41 N N 2.902 121.572 118.700 -0.049 0.000 2.434 41 N HA 0.209 4.952 4.740 0.005 0.000 0.196 41 N C 1.700 177.167 175.510 -0.072 0.000 1.183 41 N CA 1.715 54.734 53.050 -0.051 0.000 0.849 41 N CB 0.043 38.510 38.487 -0.034 0.000 0.992 41 N HN 1.906 nan 8.380 nan 0.000 0.460 42 G N 2.011 110.760 108.800 -0.084 0.000 2.132 42 G HA2 -0.356 3.607 3.960 0.005 0.000 0.234 42 G HA3 -0.356 3.607 3.960 0.005 0.000 0.234 42 G C 1.162 175.974 174.900 -0.146 0.000 0.989 42 G CA 0.488 45.513 45.100 -0.125 0.000 0.676 42 G HN 0.568 nan 8.290 nan 0.000 0.522 43 R N -0.165 120.284 120.500 -0.086 0.000 2.103 43 R HA -0.119 4.223 4.340 0.005 0.000 0.242 43 R C 1.944 178.208 176.300 -0.060 0.000 1.142 43 R CA 1.865 57.932 56.100 -0.055 0.000 0.960 43 R CB -0.510 29.787 30.300 -0.005 0.000 0.858 43 R HN 0.398 nan 8.270 nan 0.000 0.439 44 N N 0.465 119.124 118.700 -0.067 0.000 2.251 44 N HA -0.014 4.729 4.740 0.005 0.000 0.181 44 N C 1.816 177.283 175.510 -0.071 0.000 1.019 44 N CA 1.347 54.368 53.050 -0.048 0.000 0.862 44 N CB -0.196 38.242 38.487 -0.081 0.000 0.992 44 N HN 0.205 nan 8.380 nan 0.000 0.429 45 S N 1.576 117.194 115.700 -0.137 0.000 2.370 45 S HA 0.009 4.482 4.470 0.005 0.000 0.226 45 S C 2.163 176.646 174.600 -0.195 0.000 1.033 45 S CA 0.754 58.858 58.200 -0.159 0.000 1.011 45 S CB -0.256 62.847 63.200 -0.161 0.000 0.852 45 S HN 0.212 nan 8.310 nan 0.000 0.457 46 L N -0.311 120.717 121.223 -0.326 0.000 2.046 46 L HA -0.126 4.216 4.340 0.005 0.000 0.208 46 L C 2.338 178.914 176.870 -0.489 0.000 1.077 46 L CA 1.597 56.043 54.840 -0.656 0.000 0.747 46 L CB -0.635 40.635 42.059 -1.315 0.000 0.896 46 L HN 0.341 nan 8.230 nan 0.000 0.432 47 Y N 0.704 120.814 120.300 -0.317 0.000 2.145 47 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 47 Y C 2.320 178.228 175.900 0.013 0.000 1.145 47 Y CA 1.511 59.629 58.100 0.030 0.000 1.148 47 Y CB -0.213 38.278 38.460 0.051 0.000 0.981 47 Y HN -0.025 nan 8.280 nan 0.000 0.507 48 L N -0.106 121.062 121.223 -0.092 0.000 1.989 48 L HA -0.259 4.084 4.340 0.005 0.000 0.211 48 L C 2.839 179.692 176.870 -0.028 0.000 1.071 48 L CA 1.415 56.131 54.840 -0.208 0.000 0.749 48 L CB -1.134 40.800 42.059 -0.208 0.000 0.890 48 L HN 0.358 nan 8.230 nan 0.000 0.431 49 A N -0.085 122.716 122.820 -0.032 0.000 1.902 49 A HA -0.151 4.171 4.320 0.005 0.000 0.217 49 A C 2.466 180.059 177.584 0.016 0.000 1.181 49 A CA 1.661 53.700 52.037 0.004 0.000 0.623 49 A CB -0.743 18.225 19.000 -0.054 0.000 0.818 49 A HN 0.418 nan 8.150 nan 0.000 0.443 50 A N -0.511 122.324 122.820 0.024 0.000 2.125 50 A HA -0.096 4.227 4.320 0.005 0.000 0.219 50 A C 1.499 179.052 177.584 -0.050 0.000 1.156 50 A CA 1.285 53.352 52.037 0.051 0.000 0.671 50 A CB -0.367 18.774 19.000 0.234 0.000 0.794 50 A HN 0.549 nan 8.150 nan 0.000 0.459 51 N N -1.099 117.550 118.700 -0.085 0.000 2.275 51 N HA 0.246 4.989 4.740 0.005 0.000 0.236 51 N C 0.839 176.387 175.510 0.064 0.000 1.154 51 N CA 0.782 53.791 53.050 -0.067 0.000 0.866 51 N CB 0.872 39.217 38.487 -0.237 0.000 1.093 51 N HN 0.559 nan 8.380 nan 0.000 0.515 52 G N 0.381 109.210 108.800 0.049 0.000 2.179 52 G HA2 -0.254 3.709 3.960 0.005 0.000 0.220 52 G HA3 -0.254 3.709 3.960 0.005 0.000 0.220 52 G C -0.417 174.448 174.900 -0.058 0.000 0.990 52 G CA -0.346 44.734 45.100 -0.033 0.000 0.646 52 G HN 0.286 nan 8.290 nan 0.000 0.517 53 Y N 1.813 122.097 120.300 -0.027 0.000 2.299 53 Y HA 0.485 5.035 4.550 -0.000 0.000 0.326 53 Y C 0.360 176.270 175.900 0.015 0.000 1.164 53 Y CA -0.961 57.150 58.100 0.018 0.000 1.234 53 Y CB 0.845 39.336 38.460 0.051 0.000 1.219 53 Y HN 0.019 nan 8.280 nan 0.000 0.497 54 D N 3.074 123.574 120.400 0.167 0.000 2.380 54 D HA 0.246 4.889 4.640 0.005 0.000 0.230 54 D C -0.862 175.537 176.300 0.165 0.000 1.154 54 D CA 0.017 54.100 54.000 0.139 0.000 0.859 54 D CB 1.230 42.111 40.800 0.135 0.000 1.045 54 D HN 0.151 nan 8.370 nan 0.000 0.495 55 V N 2.914 122.885 119.914 0.094 0.000 2.398 55 V HA 0.154 4.276 4.120 0.005 0.000 0.286 55 V C 0.091 176.212 176.094 0.044 0.000 1.026 55 V CA -0.837 61.484 62.300 0.034 0.000 0.868 55 V CB 1.917 33.716 31.823 -0.040 0.000 0.982 55 V HN 0.298 nan 8.190 nan 0.000 0.443 56 D N 4.177 124.555 120.400 -0.036 0.000 2.317 56 D HA 0.607 5.250 4.640 0.005 0.000 0.234 56 D C -0.025 176.033 176.300 -0.403 0.000 1.112 56 D CA 0.174 54.110 54.000 -0.105 0.000 0.840 56 D CB 1.856 42.517 40.800 -0.231 0.000 1.078 56 D HN 0.728 nan 8.370 nan 0.000 0.486 57 A N 3.595 126.346 122.820 -0.116 0.000 2.285 57 A HA 0.571 4.894 4.320 0.005 0.000 0.310 57 A C -1.251 176.456 177.584 0.205 0.000 1.266 57 A CA -0.818 51.161 52.037 -0.098 0.000 0.832 57 A CB 0.812 19.778 19.000 -0.056 0.000 1.163 57 A HN 0.359 nan 8.150 nan 0.000 0.499 58 W N 0.973 122.204 121.300 -0.115 0.000 2.736 58 W HA 0.729 5.393 4.660 0.007 0.000 0.335 58 W C -0.401 176.061 176.519 -0.094 0.000 1.059 58 W CA -0.698 56.587 57.345 -0.100 0.000 1.226 58 W CB 1.640 31.024 29.460 -0.126 0.000 1.416 58 W HN 0.707 nan 8.180 nan 0.000 0.505 59 D N 0.763 121.247 120.400 0.139 0.000 2.663 59 D HA 0.062 4.705 4.640 0.005 0.000 0.233 59 D C 0.210 176.516 176.300 0.011 0.000 1.240 59 D CA -0.438 53.591 54.000 0.049 0.000 0.774 59 D CB 2.492 43.300 40.800 0.014 0.000 1.443 59 D HN 0.394 nan 8.370 nan 0.000 0.441 60 K N 0.911 121.308 120.400 -0.005 0.000 2.288 60 K HA -0.038 4.285 4.320 0.005 0.000 0.201 60 K C 0.626 177.210 176.600 -0.027 0.000 1.048 60 K CA 0.324 56.599 56.287 -0.019 0.000 0.956 60 K CB 0.142 32.632 32.500 -0.017 0.000 0.746 60 K HN 0.176 nan 8.250 nan 0.000 0.461 61 N N 0.906 119.587 118.700 -0.031 0.000 2.439 61 N HA 0.060 4.802 4.740 0.005 0.000 0.243 61 N C 0.345 175.838 175.510 -0.028 0.000 1.088 61 N CA 0.152 53.181 53.050 -0.035 0.000 0.940 61 N CB 1.386 39.845 38.487 -0.048 0.000 1.180 61 N HN 0.202 nan 8.380 nan 0.000 0.505 62 A N 4.901 127.706 122.820 -0.025 0.000 1.948 62 A HA -0.217 4.106 4.320 0.005 0.000 0.220 62 A C 2.149 179.721 177.584 -0.020 0.000 1.177 62 A CA 1.375 53.398 52.037 -0.022 0.000 0.636 62 A CB -0.378 18.609 19.000 -0.021 0.000 0.815 62 A HN 0.789 nan 8.150 nan 0.000 0.449 63 M N -0.669 118.918 119.600 -0.021 0.000 2.132 63 M HA -0.118 4.365 4.480 0.005 0.000 0.263 63 M C 2.254 178.540 176.300 -0.023 0.000 1.065 63 M CA 1.905 57.193 55.300 -0.020 0.000 1.122 63 M CB -0.089 32.499 32.600 -0.019 0.000 1.365 63 M HN 0.404 nan 8.290 nan 0.000 0.411 64 S N 0.987 116.670 115.700 -0.028 0.000 2.359 64 S HA -0.130 4.343 4.470 0.005 0.000 0.224 64 S C 1.780 176.361 174.600 -0.031 0.000 1.035 64 S CA 1.334 59.514 58.200 -0.032 0.000 1.018 64 S CB -0.409 62.768 63.200 -0.038 0.000 0.876 64 S HN 0.432 nan 8.310 nan 0.000 0.448 65 I N 2.040 122.596 120.570 -0.023 0.000 2.163 65 I HA -0.185 3.988 4.170 0.005 0.000 0.243 65 I C 2.736 178.841 176.117 -0.020 0.000 1.085 65 I CA 1.339 62.630 61.300 -0.016 0.000 1.347 65 I CB -1.779 36.218 38.000 -0.005 0.000 1.044 65 I HN 0.238 nan 8.210 nan 0.000 0.408 66 A N 0.838 123.646 122.820 -0.020 0.000 1.940 66 A HA -0.281 4.042 4.320 0.005 0.000 0.219 66 A C 2.162 179.728 177.584 -0.029 0.000 1.176 66 A CA 2.303 54.328 52.037 -0.019 0.000 0.631 66 A CB -0.930 18.061 19.000 -0.015 0.000 0.814 66 A HN 0.478 nan 8.150 nan 0.000 0.446 67 N N -0.017 118.662 118.700 -0.035 0.000 2.142 67 N HA -0.122 4.621 4.740 0.005 0.000 0.186 67 N C 1.508 176.970 175.510 -0.080 0.000 1.023 67 N CA 1.725 54.746 53.050 -0.048 0.000 0.852 67 N CB -0.389 38.075 38.487 -0.039 0.000 0.998 67 N HN 0.169 nan 8.380 nan 0.000 0.424 68 V N 1.301 121.169 119.914 -0.076 0.000 2.255 68 V HA -0.197 3.926 4.120 0.005 0.000 0.247 68 V C 2.323 178.365 176.094 -0.088 0.000 1.051 68 V CA 1.715 63.956 62.300 -0.098 0.000 1.018 68 V CB -0.584 31.192 31.823 -0.079 0.000 0.641 68 V HN 0.360 nan 8.190 nan 0.000 0.445 69 E N -0.113 120.055 120.200 -0.053 0.000 2.118 69 E HA -0.251 4.102 4.350 0.005 0.000 0.195 69 E C 2.324 178.899 176.600 -0.042 0.000 0.992 69 E CA 1.381 57.759 56.400 -0.036 0.000 0.804 69 E CB -0.324 29.367 29.700 -0.015 0.000 0.741 69 E HN 0.539 nan 8.360 nan 0.000 0.458 70 R N 0.530 120.999 120.500 -0.052 0.000 2.070 70 R HA -0.107 4.236 4.340 0.005 0.000 0.233 70 R C 2.528 178.776 176.300 -0.087 0.000 1.137 70 R CA 1.334 57.404 56.100 -0.050 0.000 0.945 70 R CB -0.276 29.997 30.300 -0.044 0.000 0.845 70 R HN 0.111 nan 8.270 nan 0.000 0.430 71 I N 1.102 121.564 120.570 -0.179 0.000 2.226 71 I HA -0.288 3.885 4.170 0.005 0.000 0.245 71 I C 2.667 178.713 176.117 -0.118 0.000 1.100 71 I CA 1.362 62.476 61.300 -0.310 0.000 1.374 71 I CB -0.413 37.267 38.000 -0.533 0.000 1.057 71 I HN 0.272 nan 8.210 nan 0.000 0.413 72 K N 1.064 121.413 120.400 -0.085 0.000 2.089 72 K HA -0.229 4.094 4.320 0.005 0.000 0.210 72 K C 2.205 178.808 176.600 0.004 0.000 1.048 72 K CA 2.187 58.455 56.287 -0.032 0.000 0.926 72 K CB -0.063 32.408 32.500 -0.050 0.000 0.714 72 K HN 0.205 nan 8.250 nan 0.000 0.448 73 S N 1.008 116.707 115.700 -0.002 0.000 2.355 73 S HA -0.088 4.384 4.470 0.005 0.000 0.222 73 S C 1.966 176.591 174.600 0.041 0.000 1.031 73 S CA 1.390 59.601 58.200 0.018 0.000 0.993 73 S CB -0.260 62.947 63.200 0.013 0.000 0.859 73 S HN 0.287 nan 8.310 nan 0.000 0.453 74 I N 1.708 122.307 120.570 0.048 0.000 2.151 74 I HA -0.199 3.974 4.170 0.005 0.000 0.243 74 I C 2.173 178.366 176.117 0.128 0.000 1.080 74 I CA 1.272 62.629 61.300 0.096 0.000 1.339 74 I CB -0.270 37.816 38.000 0.144 0.000 1.039 74 I HN 0.223 nan 8.210 nan 0.000 0.409 75 E N 0.635 120.925 120.200 0.149 0.000 2.489 75 E HA -0.019 4.333 4.350 0.005 0.000 0.193 75 E C -0.078 176.594 176.600 0.120 0.000 1.057 75 E CA 0.108 56.620 56.400 0.188 0.000 0.866 75 E CB -0.251 29.636 29.700 0.311 0.000 0.916 75 E HN 0.476 nan 8.360 nan 0.000 0.500 76 N N 0.584 119.332 118.700 0.079 0.000 2.735 76 N HA -0.214 4.529 4.740 0.005 0.000 0.248 76 N C -0.405 175.128 175.510 0.038 0.000 1.083 76 N CA 0.439 53.519 53.050 0.050 0.000 0.703 76 N CB -1.911 36.603 38.487 0.045 0.000 1.005 76 N HN 0.247 nan 8.380 nan 0.000 0.550 77 L N 1.077 122.322 121.223 0.036 0.000 2.395 77 L HA 0.092 4.435 4.340 0.005 0.000 0.268 77 L C 1.299 178.141 176.870 -0.047 0.000 1.223 77 L CA -0.278 54.565 54.840 0.005 0.000 1.093 77 L CB 0.183 42.248 42.059 0.009 0.000 1.349 77 L HN -0.026 nan 8.230 nan 0.000 0.427 78 D N 1.143 121.525 120.400 -0.031 0.000 2.263 78 D HA -0.133 4.510 4.640 0.005 0.000 0.208 78 D C 1.291 177.518 176.300 -0.121 0.000 0.971 78 D CA 1.036 55.014 54.000 -0.037 0.000 0.867 78 D CB 0.096 40.903 40.800 0.011 0.000 0.929 78 D HN 0.579 nan 8.370 nan 0.000 0.492 79 N N 0.700 119.318 118.700 -0.136 0.000 2.295 79 N HA 0.019 4.762 4.740 0.005 0.000 0.221 79 N C -0.121 175.187 175.510 -0.337 0.000 1.129 79 N CA -0.192 52.754 53.050 -0.173 0.000 0.836 79 N CB 0.142 38.611 38.487 -0.030 0.000 1.040 79 N HN 0.105 nan 8.380 nan 0.000 0.494 80 L N 0.628 121.562 121.223 -0.482 0.000 2.349 80 L HA 0.484 4.827 4.340 0.005 0.000 0.278 80 L C -1.568 175.010 176.870 -0.487 0.000 0.996 80 L CA -0.767 53.849 54.840 -0.373 0.000 0.825 80 L CB 1.266 43.212 42.059 -0.187 0.000 1.243 80 L HN 0.131 nan 8.230 nan 0.000 0.412 81 H N 1.650 120.748 119.070 0.047 0.000 2.589 81 H HA 0.719 5.278 4.556 0.005 0.000 0.351 81 H C -0.401 175.000 175.328 0.121 0.000 1.074 81 H CA -0.537 55.560 56.048 0.081 0.000 1.203 81 H CB 1.768 31.595 29.762 0.109 0.000 1.558 81 H HN 0.698 nan 8.280 nan 0.000 0.522 82 T N 0.932 115.618 114.554 0.219 0.000 2.940 82 T HA 0.762 5.114 4.350 0.005 0.000 0.288 82 T C -0.147 174.660 174.700 0.179 0.000 1.033 82 T CA -1.156 61.060 62.100 0.193 0.000 1.033 82 T CB 1.933 70.854 68.868 0.089 0.000 1.079 82 T HN 0.577 nan 8.240 nan 0.000 0.496 83 R N 0.548 121.141 120.500 0.156 0.000 2.561 83 R HA 0.493 4.835 4.340 0.005 0.000 0.266 83 R C -1.660 174.588 176.300 -0.086 0.000 1.091 83 R CA -0.815 55.240 56.100 -0.075 0.000 0.927 83 R CB 2.642 32.669 30.300 -0.455 0.000 1.240 83 R HN 0.583 nan 8.270 nan 0.000 0.449 84 V N 4.227 124.079 119.914 -0.102 0.000 2.368 84 V HA 0.317 4.440 4.120 0.005 0.000 0.266 84 V C 0.226 176.238 176.094 -0.137 0.000 1.045 84 V CA -0.460 61.791 62.300 -0.083 0.000 0.899 84 V CB 0.882 32.671 31.823 -0.057 0.000 1.006 84 V HN 0.525 nan 8.190 nan 0.000 0.470 85 V N 1.378 121.217 119.914 -0.124 0.000 2.962 85 V HA 0.757 4.880 4.120 0.005 0.000 0.313 85 V C -0.994 175.065 176.094 -0.059 0.000 1.099 85 V CA -0.849 61.362 62.300 -0.148 0.000 0.971 85 V CB 2.409 34.083 31.823 -0.249 0.000 1.028 85 V HN 0.675 nan 8.190 nan 0.000 0.430 86 D N 2.432 122.804 120.400 -0.046 0.000 2.392 86 D HA 0.423 5.066 4.640 0.005 0.000 0.228 86 D C 0.870 177.178 176.300 0.013 0.000 1.074 86 D CA -0.326 53.667 54.000 -0.011 0.000 0.838 86 D CB 1.390 42.183 40.800 -0.012 0.000 1.067 86 D HN 0.614 nan 8.370 nan 0.000 0.511 87 L N 3.136 124.381 121.223 0.037 0.000 2.265 87 L HA -0.095 4.247 4.340 0.005 0.000 0.215 87 L C 1.599 178.495 176.870 0.045 0.000 1.117 87 L CA 0.482 55.361 54.840 0.065 0.000 0.782 87 L CB -0.225 41.874 42.059 0.067 0.000 0.914 87 L HN 0.417 nan 8.230 nan 0.000 0.441 88 N N 0.520 119.235 118.700 0.025 0.000 2.457 88 N HA -0.075 4.668 4.740 0.005 0.000 0.180 88 N C 0.046 175.563 175.510 0.012 0.000 1.050 88 N CA 0.743 53.800 53.050 0.012 0.000 0.906 88 N CB -0.048 38.447 38.487 0.012 0.000 0.968 88 N HN 0.414 nan 8.380 nan 0.000 0.445 89 N N -0.006 118.704 118.700 0.016 0.000 2.703 89 N HA 0.246 4.989 4.740 0.005 0.000 0.283 89 N C -1.698 173.821 175.510 0.016 0.000 1.851 89 N CA -0.259 52.797 53.050 0.010 0.000 0.826 89 N CB 1.217 39.704 38.487 0.000 0.000 1.239 89 N HN -0.024 nan 8.380 nan 0.000 0.495 90 L N -0.243 121.006 121.223 0.044 0.000 2.493 90 L HA 0.666 5.009 4.340 0.005 0.000 0.265 90 L C -1.316 175.628 176.870 0.123 0.000 0.954 90 L CA -0.064 54.825 54.840 0.081 0.000 0.844 90 L CB 2.212 44.340 42.059 0.115 0.000 1.302 90 L HN 0.011 nan 8.230 nan 0.000 0.405 91 T N 4.977 119.599 114.554 0.113 0.000 2.876 91 T HA 0.810 5.163 4.350 0.005 0.000 0.289 91 T C -1.053 173.766 174.700 0.198 0.000 1.014 91 T CA -0.109 62.031 62.100 0.067 0.000 0.986 91 T CB 1.018 69.879 68.868 -0.011 0.000 1.021 91 T HN 0.494 nan 8.240 nan 0.000 0.458 92 F N -0.013 120.021 119.950 0.141 0.000 2.629 92 F HA 0.771 5.301 4.527 0.005 0.000 0.316 92 F C -0.189 175.724 175.800 0.187 0.000 1.081 92 F CA -1.169 56.959 58.000 0.214 0.000 0.954 92 F CB 1.412 40.668 39.000 0.427 0.000 1.337 92 F HN 0.395 nan 8.300 nan 0.000 0.474 93 D N -0.346 120.276 120.400 0.370 0.000 2.516 93 D HA 0.101 4.744 4.640 0.005 0.000 0.241 93 D C 0.028 176.451 176.300 0.206 0.000 1.246 93 D CA -0.036 54.077 54.000 0.190 0.000 0.808 93 D CB 0.686 41.546 40.800 0.100 0.000 1.147 93 D HN 0.458 nan 8.370 nan 0.000 0.527 94 R N 1.172 121.850 120.500 0.297 0.000 2.531 94 R HA 0.253 4.596 4.340 0.005 0.000 0.273 94 R C 0.382 176.654 176.300 -0.047 0.000 1.070 94 R CA -0.205 55.914 56.100 0.031 0.000 1.112 94 R CB 1.018 31.234 30.300 -0.140 0.000 1.049 94 R HN -0.105 nan 8.270 nan 0.000 0.508 95 Q N 2.106 121.801 119.800 -0.176 0.000 2.243 95 Q HA 0.246 4.589 4.340 0.005 0.000 0.252 95 Q C -1.106 174.746 176.000 -0.247 0.000 0.909 95 Q CA 0.099 55.861 55.803 -0.067 0.000 0.922 95 Q CB 1.402 30.129 28.738 -0.019 0.000 1.215 95 Q HN 0.462 nan 8.270 nan 0.000 0.427 96 Y N 0.090 120.470 120.300 0.134 0.000 2.499 96 Y HA 0.188 4.740 4.550 0.004 0.000 0.347 96 Y C 1.006 177.006 175.900 0.167 0.000 0.987 96 Y CA -0.802 57.376 58.100 0.131 0.000 1.044 96 Y CB 1.580 40.106 38.460 0.109 0.000 1.245 96 Y HN 0.531 nan 8.280 nan 0.000 0.461 97 D N 1.029 121.642 120.400 0.355 0.000 2.234 97 D HA -0.068 4.575 4.640 0.005 0.000 0.205 97 D C -0.562 176.026 176.300 0.481 0.000 0.962 97 D CA 1.629 55.827 54.000 0.330 0.000 0.855 97 D CB 0.447 41.401 40.800 0.257 0.000 0.951 97 D HN 0.175 nan 8.370 nan 0.000 0.500 98 F N 0.884 120.997 119.950 0.273 0.000 2.651 98 F HA 0.384 4.917 4.527 0.010 0.000 0.329 98 F C -1.772 174.074 175.800 0.077 0.000 1.186 98 F CA -1.289 56.839 58.000 0.214 0.000 1.046 98 F CB 0.844 39.963 39.000 0.198 0.000 1.296 98 F HN -0.325 nan 8.300 nan 0.000 0.497 99 I N 7.334 127.885 120.570 -0.032 0.000 2.498 99 I HA 0.538 4.711 4.170 0.005 0.000 0.290 99 I C -1.127 174.703 176.117 -0.480 0.000 1.032 99 I CA -1.052 60.037 61.300 -0.353 0.000 1.073 99 I CB 2.020 39.922 38.000 -0.163 0.000 1.251 99 I HN 0.584 nan 8.210 nan 0.000 0.426 100 L N 2.866 123.705 121.223 -0.640 0.000 2.381 100 L HA 0.846 5.188 4.340 0.005 0.000 0.268 100 L C -0.492 176.171 176.870 -0.345 0.000 0.997 100 L CA -0.417 54.114 54.840 -0.514 0.000 0.818 100 L CB 2.161 43.809 42.059 -0.686 0.000 1.310 100 L HN 0.483 nan 8.230 nan 0.000 0.416 101 S N 0.967 116.527 115.700 -0.233 0.000 2.789 101 S HA 0.593 5.066 4.470 0.005 0.000 0.286 101 S C -0.574 173.933 174.600 -0.154 0.000 1.153 101 S CA -0.262 57.838 58.200 -0.167 0.000 1.084 101 S CB 0.843 63.986 63.200 -0.096 0.000 1.036 101 S HN 0.920 nan 8.310 nan 0.000 0.484 102 T N 0.925 115.368 114.554 -0.185 0.000 2.772 102 T HA 0.498 4.851 4.350 0.005 0.000 0.288 102 T C 0.685 175.321 174.700 -0.106 0.000 0.994 102 T CA -0.206 61.746 62.100 -0.247 0.000 0.951 102 T CB 0.594 69.188 68.868 -0.456 0.000 0.933 102 T HN 1.810 nan 8.240 nan 0.000 0.447 103 V N 0.773 120.659 119.914 -0.047 0.000 5.479 103 V HA -0.220 3.903 4.120 0.005 0.000 0.289 103 V C 0.371 176.553 176.094 0.148 0.000 0.595 103 V CA 1.214 63.545 62.300 0.052 0.000 0.649 103 V CB -3.044 28.832 31.823 0.088 0.000 0.390 103 V HN 0.769 nan 8.190 nan 0.000 0.974 104 V N -0.198 119.775 119.914 0.099 0.000 3.137 104 V HA 0.200 4.322 4.120 0.005 0.000 0.236 104 V C 2.041 178.206 176.094 0.118 0.000 1.260 104 V CA 1.026 63.442 62.300 0.194 0.000 1.244 104 V CB 0.437 32.310 31.823 0.084 0.000 1.016 104 V HN 0.558 nan 8.190 nan 0.000 0.477 105 L N 1.370 122.601 121.223 0.013 0.000 2.131 105 L HA -0.156 4.187 4.340 0.005 0.000 0.210 105 L C 2.700 179.563 176.870 -0.012 0.000 1.092 105 L CA 1.565 56.391 54.840 -0.024 0.000 0.759 105 L CB -0.606 41.429 42.059 -0.040 0.000 0.903 105 L HN 0.445 nan 8.230 nan 0.000 0.435 106 M N -1.652 117.814 119.600 -0.223 0.000 2.446 106 M HA -0.137 4.345 4.480 0.005 0.000 0.263 106 M C 1.455 177.520 176.300 -0.392 0.000 1.066 106 M CA 1.812 56.843 55.300 -0.448 0.000 1.087 106 M CB -1.126 30.742 32.600 -1.220 0.000 1.406 106 M HN 0.086 nan 8.290 nan 0.000 0.459 107 F N 1.441 121.374 119.950 -0.029 0.000 2.789 107 F HA 0.383 4.912 4.527 0.004 0.000 0.300 107 F C 1.047 176.883 175.800 0.061 0.000 1.132 107 F CA -0.152 57.887 58.000 0.065 0.000 1.404 107 F CB -0.304 38.730 39.000 0.056 0.000 1.114 107 F HN 0.028 nan 8.300 nan 0.000 0.584 108 L N -0.042 121.276 121.223 0.158 0.000 2.439 108 L HA 0.249 4.592 4.340 0.005 0.000 0.259 108 L C 0.499 177.407 176.870 0.064 0.000 1.129 108 L CA -0.914 53.970 54.840 0.074 0.000 0.803 108 L CB 0.543 42.584 42.059 -0.031 0.000 1.161 108 L HN -0.051 nan 8.230 nan 0.000 0.462 109 E N 0.440 120.661 120.200 0.035 0.000 2.414 109 E HA -0.001 4.352 4.350 0.005 0.000 0.263 109 E C 0.688 177.278 176.600 -0.016 0.000 1.000 109 E CA 0.158 56.579 56.400 0.035 0.000 0.914 109 E CB 1.018 30.731 29.700 0.021 0.000 0.948 109 E HN 0.700 nan 8.360 nan 0.000 0.444 110 A N 4.770 127.630 122.820 0.067 0.000 1.986 110 A HA -0.272 4.050 4.320 0.005 0.000 0.220 110 A C 1.880 179.445 177.584 -0.031 0.000 1.171 110 A CA 1.951 54.039 52.037 0.086 0.000 0.640 110 A CB -0.452 18.688 19.000 0.233 0.000 0.811 110 A HN 0.714 nan 8.150 nan 0.000 0.451 111 K N -1.369 119.025 120.400 -0.009 0.000 2.439 111 K HA -0.002 4.321 4.320 0.005 0.000 0.197 111 K C 1.354 177.925 176.600 -0.049 0.000 1.041 111 K CA 1.496 57.775 56.287 -0.013 0.000 0.970 111 K CB -0.471 32.032 32.500 0.006 0.000 0.773 111 K HN 0.233 nan 8.250 nan 0.000 0.479 112 T N 1.657 116.157 114.554 -0.090 0.000 2.942 112 T HA 0.025 4.378 4.350 0.005 0.000 0.265 112 T C 1.766 176.366 174.700 -0.167 0.000 1.062 112 T CA 0.580 62.617 62.100 -0.105 0.000 1.139 112 T CB -0.021 68.787 68.868 -0.101 0.000 0.883 112 T HN 0.104 nan 8.240 nan 0.000 0.468 113 I N 1.738 122.127 120.570 -0.303 0.000 2.127 113 I HA -0.069 4.104 4.170 0.005 0.000 0.241 113 I C -0.629 175.343 176.117 -0.242 0.000 1.075 113 I CA 1.249 62.288 61.300 -0.435 0.000 1.334 113 I CB -2.571 34.871 38.000 -0.930 0.000 1.040 113 I HN 0.162 nan 8.210 nan 0.000 0.405 114 P HA -0.119 nan 4.420 nan 0.000 0.215 114 P C 1.791 179.089 177.300 -0.003 0.000 1.157 114 P CA 1.887 65.043 63.100 0.094 0.000 0.874 114 P CB -0.284 31.507 31.700 0.151 0.000 0.790 115 G N -0.176 108.606 108.800 -0.030 0.000 2.418 115 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 115 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 115 G C 1.472 176.333 174.900 -0.065 0.000 1.158 115 G CA 0.570 45.645 45.100 -0.041 0.000 0.771 115 G HN 0.215 nan 8.290 nan 0.000 0.545 116 L N 0.720 121.900 121.223 -0.072 0.000 2.046 116 L HA 0.094 4.437 4.340 0.005 0.000 0.208 116 L C 2.644 179.484 176.870 -0.049 0.000 1.077 116 L CA 1.347 56.167 54.840 -0.032 0.000 0.747 116 L CB -0.426 41.615 42.059 -0.030 0.000 0.896 116 L HN 0.265 nan 8.230 nan 0.000 0.432 117 I N -0.606 119.872 120.570 -0.152 0.000 2.252 117 I HA -0.257 3.916 4.170 0.005 0.000 0.245 117 I C 2.567 178.590 176.117 -0.157 0.000 1.102 117 I CA 1.076 62.253 61.300 -0.205 0.000 1.385 117 I CB -0.581 37.103 38.000 -0.526 0.000 1.064 117 I HN 0.346 nan 8.210 nan 0.000 0.414 118 A N 0.624 123.375 122.820 -0.115 0.000 1.908 118 A HA -0.304 4.019 4.320 0.005 0.000 0.218 118 A C 2.072 179.615 177.584 -0.068 0.000 1.181 118 A CA 2.417 54.412 52.037 -0.069 0.000 0.627 118 A CB -1.149 17.833 19.000 -0.031 0.000 0.818 118 A HN 0.556 nan 8.150 nan 0.000 0.445 119 N N -1.198 117.435 118.700 -0.112 0.000 2.120 119 N HA -0.142 4.600 4.740 0.005 0.000 0.188 119 N C 1.942 177.370 175.510 -0.136 0.000 1.024 119 N CA 1.445 54.343 53.050 -0.254 0.000 0.852 119 N CB -0.195 38.014 38.487 -0.463 0.000 1.003 119 N HN 0.509 nan 8.380 nan 0.000 0.424 120 M N 0.508 120.162 119.600 0.089 0.000 2.082 120 M HA -0.256 4.227 4.480 0.005 0.000 0.258 120 M C 2.162 178.613 176.300 0.252 0.000 1.069 120 M CA 1.806 57.269 55.300 0.271 0.000 1.102 120 M CB -0.266 32.451 32.600 0.195 0.000 1.336 120 M HN 0.256 nan 8.290 nan 0.000 0.404 121 Q N -0.669 119.220 119.800 0.148 0.000 2.079 121 Q HA -0.174 4.169 4.340 0.005 0.000 0.200 121 Q C 2.098 178.288 176.000 0.317 0.000 0.974 121 Q CA 1.323 57.315 55.803 0.315 0.000 0.840 121 Q CB -0.323 28.492 28.738 0.128 0.000 0.898 121 Q HN 0.456 nan 8.270 nan 0.000 0.430 122 R N 0.285 120.879 120.500 0.156 0.000 2.105 122 R HA -0.135 4.208 4.340 0.005 0.000 0.239 122 R C 1.210 177.594 176.300 0.140 0.000 1.135 122 R CA 1.565 57.729 56.100 0.107 0.000 0.967 122 R CB -0.183 30.128 30.300 0.019 0.000 0.861 122 R HN 0.261 nan 8.270 nan 0.000 0.442 123 C N 1.036 120.455 119.300 0.197 0.000 2.559 123 C HA 0.262 4.725 4.460 0.005 0.000 0.300 123 C C 0.120 175.333 174.990 0.371 0.000 1.288 123 C CA -0.415 58.780 59.018 0.295 0.000 1.699 123 C CB -0.685 27.328 27.740 0.455 0.000 1.819 123 C HN 0.350 nan 8.230 nan 0.000 0.600 124 T N 1.819 116.573 114.554 0.333 0.000 2.799 124 T HA 0.209 4.561 4.350 0.005 0.000 0.286 124 T C 0.083 174.883 174.700 0.165 0.000 0.973 124 T CA -0.186 62.106 62.100 0.320 0.000 1.035 124 T CB 0.913 70.057 68.868 0.459 0.000 0.932 124 T HN 0.373 nan 8.240 nan 0.000 0.469 125 K N 3.213 123.692 120.400 0.133 0.000 2.319 125 K HA 0.206 4.529 4.320 0.005 0.000 0.265 125 K C -2.441 174.137 176.600 -0.038 0.000 1.000 125 K CA -1.524 54.791 56.287 0.047 0.000 0.943 125 K CB 0.020 32.553 32.500 0.055 0.000 0.950 125 K HN 0.293 nan 8.250 nan 0.000 0.485 126 P HA -0.079 nan 4.420 nan 0.000 0.265 126 P C 0.600 177.819 177.300 -0.135 0.000 1.193 126 P CA 0.836 63.850 63.100 -0.144 0.000 0.765 126 P CB 0.509 32.145 31.700 -0.106 0.000 0.823 127 G N 1.728 110.399 108.800 -0.216 0.000 2.234 127 G HA2 -0.192 3.771 3.960 0.005 0.000 0.260 127 G HA3 -0.192 3.771 3.960 0.005 0.000 0.260 127 G C 0.671 175.452 174.900 -0.199 0.000 0.987 127 G CA -0.023 44.956 45.100 -0.201 0.000 0.625 127 G HN 0.895 nan 8.290 nan 0.000 0.532 128 G N -0.975 107.756 108.800 -0.116 0.000 2.616 128 G HA2 0.550 4.513 3.960 0.005 0.000 0.268 128 G HA3 0.550 4.513 3.960 0.005 0.000 0.268 128 G C -0.554 174.371 174.900 0.042 0.000 1.213 128 G CA -0.389 44.762 45.100 0.084 0.000 0.926 128 G HN 0.359 nan 8.290 nan 0.000 0.523 129 Y N -1.084 119.387 120.300 0.286 0.000 2.536 129 Y HA 0.401 4.955 4.550 0.007 0.000 0.347 129 Y C 0.466 176.702 175.900 0.560 0.000 1.000 129 Y CA -0.796 57.540 58.100 0.392 0.000 1.051 129 Y CB 2.187 40.777 38.460 0.217 0.000 1.259 129 Y HN 0.460 nan 8.280 nan 0.000 0.468 130 N N 1.820 120.917 118.700 0.663 0.000 2.296 130 N HA 0.504 5.247 4.740 0.005 0.000 0.294 130 N C -2.040 173.605 175.510 0.225 0.000 1.033 130 N CA -0.724 52.546 53.050 0.367 0.000 0.839 130 N CB 2.237 40.830 38.487 0.177 0.000 1.395 130 N HN 0.345 nan 8.380 nan 0.000 0.479 131 L N 4.290 125.604 121.223 0.151 0.000 2.305 131 L HA 0.638 4.981 4.340 0.005 0.000 0.284 131 L C -1.385 175.435 176.870 -0.083 0.000 1.013 131 L CA -0.351 54.527 54.840 0.064 0.000 0.819 131 L CB 0.893 43.047 42.059 0.159 0.000 1.227 131 L HN 0.487 nan 8.230 nan 0.000 0.417 132 I N 5.479 125.982 120.570 -0.112 0.000 2.533 132 I HA 0.539 4.712 4.170 0.005 0.000 0.290 132 I C -1.159 174.907 176.117 -0.085 0.000 1.056 132 I CA -0.840 60.403 61.300 -0.095 0.000 1.057 132 I CB 2.304 40.259 38.000 -0.075 0.000 1.240 132 I HN 0.265 nan 8.210 nan 0.000 0.423 133 V N 4.950 124.821 119.914 -0.070 0.000 2.577 133 V HA 0.898 5.021 4.120 0.005 0.000 0.303 133 V C -0.391 175.761 176.094 0.096 0.000 1.042 133 V CA -0.417 61.867 62.300 -0.028 0.000 0.872 133 V CB 1.614 33.346 31.823 -0.152 0.000 0.998 133 V HN 0.854 nan 8.190 nan 0.000 0.423 134 A N 3.392 126.364 122.820 0.254 0.000 2.589 134 A HA 0.920 5.243 4.320 0.005 0.000 0.296 134 A C -0.261 177.491 177.584 0.280 0.000 1.062 134 A CA -0.134 52.075 52.037 0.287 0.000 0.686 134 A CB 1.435 20.638 19.000 0.339 0.000 1.282 134 A HN 1.685 nan 8.150 nan 0.000 0.404 135 A N 1.706 124.504 122.820 -0.038 0.000 2.520 135 A HA 0.554 4.877 4.320 0.005 0.000 0.235 135 A C 0.331 177.758 177.584 -0.262 0.000 1.065 135 A CA 0.624 52.392 52.037 -0.447 0.000 0.764 135 A CB -0.255 18.391 19.000 -0.590 0.000 1.002 135 A HN 0.872 nan 8.150 nan 0.000 0.502 136 M N 0.643 120.079 119.600 -0.273 0.000 2.777 136 M HA 0.423 4.906 4.480 0.005 0.000 0.307 136 M C -0.961 175.268 176.300 -0.119 0.000 1.228 136 M CA -0.588 54.633 55.300 -0.131 0.000 0.871 136 M CB 1.950 34.515 32.600 -0.057 0.000 1.721 136 M HN 0.726 nan 8.290 nan 0.000 0.487 137 D N 1.322 121.673 120.400 -0.081 0.000 2.542 137 D HA 0.437 5.080 4.640 0.005 0.000 0.252 137 D C -1.457 174.837 176.300 -0.010 0.000 1.222 137 D CA -0.073 53.899 54.000 -0.046 0.000 0.895 137 D CB 1.233 41.989 40.800 -0.073 0.000 1.207 137 D HN 0.663 nan 8.370 nan 0.000 0.558 138 T N -0.374 114.194 114.554 0.023 0.000 2.901 138 T HA 0.684 5.037 4.350 0.005 0.000 0.293 138 T C 1.306 176.019 174.700 0.022 0.000 1.084 138 T CA -0.246 61.878 62.100 0.040 0.000 1.008 138 T CB 1.537 70.455 68.868 0.084 0.000 1.170 138 T HN 0.134 nan 8.240 nan 0.000 0.509 139 A N 1.392 124.219 122.820 0.012 0.000 1.892 139 A HA -0.130 4.192 4.320 0.005 0.000 0.218 139 A C 1.927 179.477 177.584 -0.056 0.000 1.188 139 A CA 2.295 54.322 52.037 -0.016 0.000 0.631 139 A CB -1.147 17.847 19.000 -0.009 0.000 0.822 139 A HN 0.994 nan 8.150 nan 0.000 0.447 140 D N -2.550 117.823 120.400 -0.044 0.000 2.289 140 D HA -0.047 4.596 4.640 0.005 0.000 0.207 140 D C -0.139 175.833 176.300 -0.548 0.000 0.966 140 D CA 0.680 54.561 54.000 -0.198 0.000 0.868 140 D CB -0.326 40.425 40.800 -0.082 0.000 0.943 140 D HN 0.498 nan 8.370 nan 0.000 0.514 141 Y N 0.347 120.632 120.300 -0.025 0.000 2.662 141 Y HA 0.411 4.965 4.550 0.006 0.000 0.358 141 Y C -2.491 173.380 175.900 -0.047 0.000 1.041 141 Y CA -2.461 55.617 58.100 -0.036 0.000 1.184 141 Y CB 1.603 40.038 38.460 -0.043 0.000 1.114 141 Y HN -0.160 nan 8.280 nan 0.000 0.650 142 P HA 0.007 nan 4.420 nan 0.000 0.272 142 P C -0.064 177.233 177.300 -0.004 0.000 1.223 142 P CA -0.306 62.788 63.100 -0.009 0.000 0.784 142 P CB 0.781 32.459 31.700 -0.038 0.000 0.923 143 C N 3.104 122.393 119.300 -0.020 0.000 2.627 143 C HA 0.170 4.633 4.460 0.005 0.000 0.404 143 C C 1.738 176.689 174.990 -0.064 0.000 1.340 143 C CA 0.825 59.823 59.018 -0.035 0.000 1.758 143 C CB -1.562 26.163 27.740 -0.024 0.000 2.501 143 C HN 0.747 nan 8.230 nan 0.000 0.588 144 T N 1.986 116.487 114.554 -0.087 0.000 3.054 144 T HA 0.066 4.418 4.350 0.005 0.000 0.255 144 T C 0.998 175.607 174.700 -0.152 0.000 1.035 144 T CA 0.374 62.418 62.100 -0.092 0.000 0.941 144 T CB -0.007 68.826 68.868 -0.059 0.000 1.026 144 T HN 0.513 nan 8.240 nan 0.000 0.533 145 V N 0.921 120.671 119.914 -0.273 0.000 3.174 145 V HA 0.404 4.527 4.120 0.005 0.000 0.254 145 V C 2.022 177.892 176.094 -0.375 0.000 1.120 145 V CA 0.579 62.620 62.300 -0.433 0.000 1.114 145 V CB -0.867 30.380 31.823 -0.960 0.000 0.756 145 V HN 0.727 nan 8.190 nan 0.000 0.467 146 G N 0.769 109.407 108.800 -0.271 0.000 2.225 146 G HA2 -0.267 3.696 3.960 0.005 0.000 0.264 146 G HA3 -0.267 3.696 3.960 0.005 0.000 0.264 146 G C -0.184 174.662 174.900 -0.090 0.000 1.060 146 G CA -0.248 44.769 45.100 -0.138 0.000 0.833 146 G HN 0.291 nan 8.290 nan 0.000 0.498 147 F N 0.133 120.051 119.950 -0.053 0.000 2.563 147 F HA 0.274 4.804 4.527 0.005 0.000 0.363 147 F C 0.291 176.073 175.800 -0.031 0.000 1.123 147 F CA -1.039 56.918 58.000 -0.072 0.000 1.307 147 F CB 0.450 39.335 39.000 -0.193 0.000 1.115 147 F HN -0.002 nan 8.300 nan 0.000 0.592 148 P HA -0.108 nan 4.420 nan 0.000 0.223 148 P C -0.237 177.176 177.300 0.189 0.000 1.151 148 P CA 1.265 64.468 63.100 0.171 0.000 0.787 148 P CB 0.190 31.991 31.700 0.168 0.000 0.788 149 F N 0.285 120.230 119.950 -0.008 0.000 2.588 149 F HA 0.649 5.178 4.527 0.004 0.000 0.310 149 F C -1.682 174.028 175.800 -0.151 0.000 1.082 149 F CA -1.100 56.842 58.000 -0.097 0.000 0.929 149 F CB 2.027 40.924 39.000 -0.171 0.000 1.254 149 F HN -0.074 nan 8.300 nan 0.000 0.455 150 A N 3.787 125.792 122.820 -1.357 0.000 2.589 150 A HA 0.649 4.972 4.320 0.005 0.000 0.296 150 A C -1.986 174.782 177.584 -1.360 0.000 1.062 150 A CA -0.587 50.750 52.037 -1.166 0.000 0.686 150 A CB 0.552 19.294 19.000 -0.430 0.000 1.282 150 A HN 0.589 nan 8.150 nan 0.000 0.404 151 F N 1.816 121.327 119.950 -0.732 0.000 2.471 151 F HA 0.327 4.857 4.527 0.005 0.000 0.353 151 F C 1.178 176.876 175.800 -0.170 0.000 1.113 151 F CA 0.757 58.587 58.000 -0.284 0.000 1.262 151 F CB 0.905 39.907 39.000 0.003 0.000 1.146 151 F HN 0.488 nan 8.300 nan 0.000 0.578 152 K N 1.266 121.760 120.400 0.156 0.000 2.107 152 K HA 0.110 4.433 4.320 0.005 0.000 0.251 152 K C 0.106 176.780 176.600 0.123 0.000 1.012 152 K CA -0.922 55.421 56.287 0.095 0.000 0.920 152 K CB 0.453 33.001 32.500 0.079 0.000 1.033 152 K HN 0.478 nan 8.250 nan 0.000 0.478 153 E N 1.037 121.287 120.200 0.083 0.000 2.558 153 E HA -0.126 4.227 4.350 0.005 0.000 0.255 153 E C 0.597 177.252 176.600 0.091 0.000 0.968 153 E CA 1.346 57.797 56.400 0.085 0.000 0.939 153 E CB 0.210 29.950 29.700 0.067 0.000 0.921 153 E HN 0.787 nan 8.360 nan 0.000 0.477 154 G N 4.642 113.512 108.800 0.117 0.000 2.205 154 G HA2 -0.393 3.570 3.960 0.005 0.000 0.261 154 G HA3 -0.393 3.570 3.960 0.005 0.000 0.261 154 G C 0.914 175.851 174.900 0.062 0.000 0.980 154 G CA 0.700 45.851 45.100 0.084 0.000 0.632 154 G HN 0.645 nan 8.290 nan 0.000 0.533 155 E N -0.401 119.867 120.200 0.114 0.000 2.072 155 E HA -0.008 4.345 4.350 0.005 0.000 0.191 155 E C 2.485 179.188 176.600 0.172 0.000 0.985 155 E CA 1.319 57.808 56.400 0.149 0.000 0.801 155 E CB -0.155 29.744 29.700 0.333 0.000 0.750 155 E HN 0.527 nan 8.360 nan 0.000 0.452 156 L N 1.600 122.830 121.223 0.011 0.000 2.046 156 L HA -0.147 4.195 4.340 0.005 0.000 0.208 156 L C 2.473 179.415 176.870 0.119 0.000 1.077 156 L CA 1.786 56.575 54.840 -0.086 0.000 0.747 156 L CB -0.564 41.188 42.059 -0.513 0.000 0.896 156 L HN 0.044 nan 8.230 nan 0.000 0.432 157 R N -0.536 119.933 120.500 -0.052 0.000 2.083 157 R HA -0.231 4.112 4.340 0.005 0.000 0.237 157 R C 2.563 178.794 176.300 -0.116 0.000 1.137 157 R CA 1.863 57.733 56.100 -0.383 0.000 0.951 157 R CB -0.338 29.540 30.300 -0.705 0.000 0.851 157 R HN 0.377 nan 8.270 nan 0.000 0.434 158 R N -0.644 119.814 120.500 -0.070 0.000 2.083 158 R HA -0.217 4.126 4.340 0.005 0.000 0.237 158 R C 2.042 178.312 176.300 -0.049 0.000 1.137 158 R CA 2.023 58.079 56.100 -0.074 0.000 0.951 158 R CB -0.485 29.747 30.300 -0.112 0.000 0.851 158 R HN 0.285 nan 8.270 nan 0.000 0.434 159 Y N -0.657 119.639 120.300 -0.006 0.000 2.151 159 Y HA -0.243 4.310 4.550 0.004 0.000 0.284 159 Y C 1.203 176.920 175.900 -0.304 0.000 1.166 159 Y CA 1.613 59.660 58.100 -0.090 0.000 1.163 159 Y CB -0.208 38.259 38.460 0.012 0.000 0.974 159 Y HN 0.152 nan 8.280 nan 0.000 0.511 160 Y N 0.180 120.444 120.300 -0.059 0.000 2.683 160 Y HA 0.202 4.756 4.550 0.006 0.000 0.297 160 Y C 0.576 176.447 175.900 -0.048 0.000 1.147 160 Y CA -0.889 57.074 58.100 -0.228 0.000 1.274 160 Y CB -0.467 37.803 38.460 -0.316 0.000 1.143 160 Y HN -0.090 nan 8.280 nan 0.000 0.527 161 E N 0.452 120.688 120.200 0.060 0.000 2.502 161 E HA 0.231 4.583 4.350 0.005 0.000 0.261 161 E C 1.426 178.134 176.600 0.179 0.000 0.974 161 E CA 1.411 57.859 56.400 0.081 0.000 0.936 161 E CB 0.179 29.895 29.700 0.027 0.000 0.926 161 E HN 0.564 nan 8.360 nan 0.000 0.459 162 G N 2.578 111.483 108.800 0.175 0.000 2.225 162 G HA2 -0.279 3.683 3.960 0.005 0.000 0.254 162 G HA3 -0.279 3.683 3.960 0.005 0.000 0.254 162 G C -0.291 174.775 174.900 0.277 0.000 0.988 162 G CA 0.146 45.362 45.100 0.194 0.000 0.625 162 G HN 0.424 nan 8.290 nan 0.000 0.527 163 W N 1.221 122.560 121.300 0.065 0.000 2.359 163 W HA 0.647 5.308 4.660 0.003 0.000 0.344 163 W C 0.632 177.181 176.519 0.049 0.000 1.170 163 W CA -0.968 56.427 57.345 0.083 0.000 1.296 163 W CB 0.590 30.177 29.460 0.212 0.000 1.197 163 W HN 0.149 nan 8.180 nan 0.000 0.618 164 E N 2.401 122.722 120.200 0.202 0.000 2.223 164 E HA 0.144 4.497 4.350 0.005 0.000 0.282 164 E C -0.312 176.396 176.600 0.180 0.000 1.046 164 E CA -0.377 56.100 56.400 0.129 0.000 0.857 164 E CB 0.431 30.158 29.700 0.045 0.000 1.055 164 E HN 0.315 nan 8.360 nan 0.000 0.409 165 R N 4.185 124.776 120.500 0.151 0.000 2.608 165 R HA 0.097 4.440 4.340 0.005 0.000 0.277 165 R C 1.107 177.492 176.300 0.142 0.000 1.341 165 R CA -0.370 55.820 56.100 0.151 0.000 1.199 165 R CB 0.585 30.950 30.300 0.109 0.000 1.156 165 R HN 0.433 nan 8.270 nan 0.000 0.558 166 V N 1.798 121.809 119.914 0.161 0.000 2.332 166 V HA -0.219 3.904 4.120 0.005 0.000 0.248 166 V C 1.020 177.189 176.094 0.125 0.000 1.055 166 V CA 1.710 64.101 62.300 0.151 0.000 1.038 166 V CB -0.362 31.590 31.823 0.214 0.000 0.651 166 V HN 0.579 nan 8.190 nan 0.000 0.450 167 K N -1.163 119.317 120.400 0.133 0.000 2.525 167 K HA 0.427 4.749 4.320 0.005 0.000 0.254 167 K C -2.115 174.578 176.600 0.155 0.000 0.934 167 K CA -0.652 55.701 56.287 0.110 0.000 0.802 167 K CB 2.258 34.796 32.500 0.064 0.000 1.295 167 K HN 0.053 nan 8.250 nan 0.000 0.433 168 Y N 3.611 123.915 120.300 0.006 0.000 2.399 168 Y HA 0.344 4.897 4.550 0.004 0.000 0.327 168 Y C -1.692 174.204 175.900 -0.007 0.000 1.111 168 Y CA -0.486 57.605 58.100 -0.014 0.000 1.047 168 Y CB 1.331 39.782 38.460 -0.016 0.000 1.259 168 Y HN 0.886 nan 8.280 nan 0.000 0.434 169 N N 1.872 120.227 118.700 -0.576 0.000 2.708 169 N HA 0.376 5.119 4.740 0.005 0.000 0.257 169 N C -1.763 173.468 175.510 -0.465 0.000 1.373 169 N CA -0.933 51.908 53.050 -0.349 0.000 0.843 169 N CB 1.808 40.220 38.487 -0.124 0.000 1.503 169 N HN 0.519 nan 8.380 nan 0.000 0.504 170 E N -0.578 119.493 120.200 -0.215 0.000 3.385 170 E HA 0.190 4.542 4.350 0.005 0.000 0.206 170 E C -1.067 175.488 176.600 -0.076 0.000 0.997 170 E CA -0.578 55.736 56.400 -0.142 0.000 1.278 170 E CB 0.194 29.859 29.700 -0.058 0.000 1.165 170 E HN 0.471 nan 8.360 nan 0.000 0.452 171 D N 0.991 121.352 120.400 -0.066 0.000 2.382 171 D HA 0.012 4.655 4.640 0.005 0.000 0.240 171 D C 0.342 176.607 176.300 -0.059 0.000 1.146 171 D CA 0.058 54.026 54.000 -0.054 0.000 0.897 171 D CB 1.325 42.102 40.800 -0.037 0.000 1.197 171 D HN -0.093 nan 8.370 nan 0.000 0.432 172 V N 1.425 121.255 119.914 -0.140 0.000 2.521 172 V HA 0.451 4.574 4.120 0.005 0.000 0.286 172 V C 1.134 177.202 176.094 -0.044 0.000 1.034 172 V CA 0.318 62.475 62.300 -0.239 0.000 1.045 172 V CB 0.900 32.457 31.823 -0.443 0.000 0.974 172 V HN 0.645 nan 8.190 nan 0.000 0.480 173 G N 4.134 112.994 108.800 0.100 0.000 3.211 173 G HA2 0.734 4.697 3.960 0.005 0.000 0.262 173 G HA3 0.734 4.697 3.960 0.005 0.000 0.262 173 G C -1.113 173.917 174.900 0.217 0.000 1.352 173 G CA -0.573 44.657 45.100 0.218 0.000 1.004 173 G HN 0.597 nan 8.290 nan 0.000 0.559 174 E N -0.574 119.773 120.200 0.246 0.000 2.272 174 E HA 0.416 4.769 4.350 0.005 0.000 0.269 174 E C -0.664 176.106 176.600 0.282 0.000 0.877 174 E CA -0.555 55.967 56.400 0.204 0.000 0.755 174 E CB 2.801 32.563 29.700 0.103 0.000 1.192 174 E HN 0.212 nan 8.360 nan 0.000 0.422 175 L N 1.688 123.080 121.223 0.283 0.000 2.466 175 L HA 0.141 4.483 4.340 0.005 0.000 0.257 175 L C 1.513 178.512 176.870 0.215 0.000 1.189 175 L CA 0.079 55.098 54.840 0.298 0.000 0.813 175 L CB 0.321 42.549 42.059 0.282 0.000 1.118 175 L HN 0.741 nan 8.230 nan 0.000 0.471 176 H N 1.037 120.183 119.070 0.128 0.000 2.403 176 H HA 0.002 4.561 4.556 0.004 0.000 0.298 176 H C 0.928 176.300 175.328 0.074 0.000 1.059 176 H CA 0.504 56.601 56.048 0.082 0.000 1.363 176 H CB 0.261 30.068 29.762 0.074 0.000 1.410 176 H HN 0.498 nan 8.280 nan 0.000 0.528 177 R N 1.197 121.800 120.500 0.171 0.000 2.738 177 R HA 0.151 4.493 4.340 0.005 0.000 0.268 177 R C -0.479 175.830 176.300 0.015 0.000 1.062 177 R CA 0.381 56.532 56.100 0.086 0.000 1.158 177 R CB 0.486 30.864 30.300 0.131 0.000 1.046 177 R HN 0.291 nan 8.270 nan 0.000 0.493 178 T N -1.346 113.202 114.554 -0.009 0.000 2.930 178 T HA 0.315 4.668 4.350 0.005 0.000 0.290 178 T C -0.453 174.242 174.700 -0.008 0.000 1.052 178 T CA -0.993 61.096 62.100 -0.018 0.000 1.017 178 T CB 1.652 70.496 68.868 -0.041 0.000 1.137 178 T HN 0.737 nan 8.240 nan 0.000 0.511 179 D N 0.264 120.659 120.400 -0.008 0.000 2.506 179 D HA 0.492 5.135 4.640 0.005 0.000 0.272 179 D C 1.670 177.964 176.300 -0.010 0.000 1.214 179 D CA -0.478 53.517 54.000 -0.009 0.000 1.067 179 D CB 0.045 40.842 40.800 -0.006 0.000 1.117 179 D HN 0.654 nan 8.370 nan 0.000 0.578 180 A N -0.429 122.385 122.820 -0.010 0.000 2.084 180 A HA -0.229 4.094 4.320 0.005 0.000 0.221 180 A C 1.258 178.837 177.584 -0.008 0.000 1.161 180 A CA 1.623 53.654 52.037 -0.009 0.000 0.653 180 A CB -1.129 17.865 19.000 -0.010 0.000 0.802 180 A HN 0.673 nan 8.150 nan 0.000 0.457 181 N N -1.404 117.292 118.700 -0.008 0.000 2.235 181 N HA 0.377 5.120 4.740 0.005 0.000 0.209 181 N C 0.857 176.362 175.510 -0.009 0.000 1.122 181 N CA 0.528 53.574 53.050 -0.007 0.000 0.845 181 N CB 0.604 39.088 38.487 -0.005 0.000 1.004 181 N HN 0.497 nan 8.380 nan 0.000 0.499 182 G N 0.443 109.237 108.800 -0.011 0.000 2.148 182 G HA2 -0.288 3.675 3.960 0.005 0.000 0.254 182 G HA3 -0.288 3.675 3.960 0.005 0.000 0.254 182 G C -0.441 174.448 174.900 -0.020 0.000 0.981 182 G CA -0.342 44.748 45.100 -0.018 0.000 0.670 182 G HN 0.319 nan 8.290 nan 0.000 0.528 183 N N 0.458 119.151 118.700 -0.011 0.000 2.499 183 N HA 0.344 5.086 4.740 0.005 0.000 0.281 183 N C 0.768 176.276 175.510 -0.003 0.000 1.098 183 N CA -0.423 52.623 53.050 -0.006 0.000 0.979 183 N CB 0.659 39.148 38.487 0.004 0.000 1.121 183 N HN 0.358 nan 8.380 nan 0.000 0.466 184 R N 1.314 121.813 120.500 -0.003 0.000 2.585 184 R HA 0.102 4.445 4.340 0.005 0.000 0.275 184 R C 0.315 176.637 176.300 0.036 0.000 1.018 184 R CA 0.161 56.267 56.100 0.010 0.000 1.072 184 R CB 0.366 30.675 30.300 0.014 0.000 0.953 184 R HN 0.484 nan 8.270 nan 0.000 0.419 185 I N 3.587 124.186 120.570 0.048 0.000 2.587 185 I HA -0.036 4.136 4.170 0.005 0.000 0.284 185 I C 0.534 176.702 176.117 0.085 0.000 1.134 185 I CA 0.545 61.879 61.300 0.057 0.000 1.410 185 I CB 0.379 38.404 38.000 0.042 0.000 1.392 185 I HN 0.304 nan 8.210 nan 0.000 0.545 186 K N 7.555 128.010 120.400 0.092 0.000 2.205 186 K HA 0.676 4.999 4.320 0.005 0.000 0.279 186 K C -0.957 175.696 176.600 0.088 0.000 1.027 186 K CA -0.503 55.843 56.287 0.099 0.000 0.932 186 K CB 1.231 33.830 32.500 0.165 0.000 1.032 186 K HN 0.414 nan 8.250 nan 0.000 0.466 187 L N -1.057 120.142 121.223 -0.041 0.000 2.622 187 L HA 0.533 4.876 4.340 0.005 0.000 0.258 187 L C -0.978 175.694 176.870 -0.331 0.000 0.996 187 L CA -1.206 53.542 54.840 -0.153 0.000 0.858 187 L CB 1.438 43.379 42.059 -0.197 0.000 1.449 187 L HN 0.348 nan 8.230 nan 0.000 0.411 188 R N 0.871 121.178 120.500 -0.321 0.000 2.490 188 R HA 0.602 4.945 4.340 0.005 0.000 0.280 188 R C -1.426 174.658 176.300 -0.360 0.000 1.077 188 R CA -0.121 55.821 56.100 -0.265 0.000 1.065 188 R CB 0.608 30.815 30.300 -0.156 0.000 1.003 188 R HN 0.508 nan 8.270 nan 0.000 0.470 189 F N 0.334 120.236 119.950 -0.080 0.000 2.495 189 F HA 0.400 4.931 4.527 0.006 0.000 0.327 189 F C 0.295 176.031 175.800 -0.107 0.000 1.103 189 F CA -0.799 57.165 58.000 -0.060 0.000 0.949 189 F CB 1.884 40.854 39.000 -0.049 0.000 1.142 189 F HN 0.498 nan 8.300 nan 0.000 0.457 190 A N 2.253 125.119 122.820 0.078 0.000 2.302 190 A HA 0.621 4.944 4.320 0.005 0.000 0.295 190 A C -0.380 177.115 177.584 -0.148 0.000 1.235 190 A CA -0.207 51.749 52.037 -0.135 0.000 0.876 190 A CB -0.140 18.744 19.000 -0.193 0.000 1.133 190 A HN 0.694 nan 8.150 nan 0.000 0.533 191 T N 3.820 118.197 114.554 -0.295 0.000 2.792 191 T HA 0.618 4.970 4.350 0.005 0.000 0.280 191 T C -0.469 174.047 174.700 -0.308 0.000 0.990 191 T CA -0.195 61.772 62.100 -0.222 0.000 0.960 191 T CB 0.893 69.680 68.868 -0.135 0.000 0.939 191 T HN 0.740 nan 8.240 nan 0.000 0.439 192 M N 4.462 123.960 119.600 -0.169 0.000 2.324 192 M HA 0.589 5.072 4.480 0.005 0.000 0.288 192 M C -2.266 174.016 176.300 -0.031 0.000 1.097 192 M CA -1.090 54.173 55.300 -0.062 0.000 0.928 192 M CB 1.806 34.390 32.600 -0.026 0.000 1.648 192 M HN 0.509 nan 8.290 nan 0.000 0.460 193 L N 5.011 126.266 121.223 0.053 0.000 2.298 193 L HA 0.917 5.260 4.340 0.005 0.000 0.284 193 L C -1.344 175.641 176.870 0.192 0.000 1.013 193 L CA 0.088 55.007 54.840 0.133 0.000 0.824 193 L CB 1.353 43.499 42.059 0.144 0.000 1.221 193 L HN 0.776 nan 8.230 nan 0.000 0.418 194 A N 5.463 128.424 122.820 0.234 0.000 2.414 194 A HA 0.818 5.141 4.320 0.005 0.000 0.306 194 A C -0.901 176.965 177.584 0.470 0.000 1.054 194 A CA -0.776 51.452 52.037 0.318 0.000 0.724 194 A CB 1.247 20.355 19.000 0.180 0.000 1.267 194 A HN 0.715 nan 8.150 nan 0.000 0.418 195 R N 1.548 122.183 120.500 0.225 0.000 2.445 195 R HA 0.430 4.773 4.340 0.005 0.000 0.308 195 R C -0.418 175.667 176.300 -0.358 0.000 0.961 195 R CA -0.547 55.378 56.100 -0.291 0.000 0.862 195 R CB 1.157 31.098 30.300 -0.600 0.000 1.144 195 R HN 0.773 nan 8.270 nan 0.000 0.447 196 K N 3.511 123.409 120.400 -0.836 0.000 2.249 196 K HA 0.137 4.460 4.320 0.005 0.000 0.280 196 K C -0.383 175.823 176.600 -0.656 0.000 1.033 196 K CA -0.280 55.203 56.287 -1.340 0.000 0.946 196 K CB 0.860 32.449 32.500 -1.518 0.000 1.005 196 K HN 0.464 nan 8.250 nan 0.000 0.469 197 K N 0.000 120.084 120.400 -0.526 0.000 2.780 197 K HA 0.000 4.323 4.320 0.005 0.000 0.191 197 K CA 0.000 56.117 56.287 -0.283 0.000 0.838 197 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543