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 1k4p_1_A DATA FIRST_RESID 12 DATA SEQUENCE FDAIPDVIQA FKNGEFVVVL DDPSRENEAD LIIAAESVTT EQMAFMVRHS DATA SEQUENCE SGLICAPLTP ERTTALDLPQ MVTHNADPRG TAYTVSVDAE HPSTTTGISA DATA SEQUENCE HDRALACRML AAPDAQPSHF RRPGHVFPLR AVAGGVRARR GHTEAGVELC DATA SEQUENCE RLAGKRPVAV ISEIVDDGQE VEGRAVRAAP GMLRGDECVA FARRWGLKVC DATA SEQUENCE TIEDMIAHVE KTEGKL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.818 175.800 0.029 0.000 0.967 12 F CA 0.000 58.020 58.000 0.033 0.000 1.383 12 F CB 0.000 39.018 39.000 0.031 0.000 1.145 13 D N 1.325 121.873 120.400 0.246 0.000 2.329 13 D HA 0.529 5.143 4.640 -0.045 0.000 0.246 13 D C -0.180 176.192 176.300 0.120 0.000 1.111 13 D CA -0.063 54.021 54.000 0.141 0.000 0.941 13 D CB 1.703 42.572 40.800 0.116 0.000 1.169 13 D HN 0.675 nan 8.370 nan 0.000 0.441 14 A N 1.763 124.630 122.820 0.080 0.000 2.425 14 A HA 0.107 4.400 4.320 -0.045 0.000 0.249 14 A C 1.653 179.248 177.584 0.019 0.000 1.084 14 A CA -0.458 51.614 52.037 0.058 0.000 0.781 14 A CB 0.143 19.176 19.000 0.055 0.000 1.019 14 A HN 0.524 nan 8.150 nan 0.000 0.490 15 I N 2.406 122.964 120.570 -0.020 0.000 2.194 15 I HA -0.172 3.971 4.170 -0.045 0.000 0.246 15 I C -0.552 175.451 176.117 -0.190 0.000 1.093 15 I CA 1.782 62.994 61.300 -0.146 0.000 1.355 15 I CB -2.328 35.515 38.000 -0.262 0.000 1.046 15 I HN 0.443 nan 8.210 nan 0.000 0.413 16 P HA -0.128 nan 4.420 nan 0.000 0.216 16 P C 1.217 178.509 177.300 -0.014 0.000 1.150 16 P CA 1.432 64.504 63.100 -0.047 0.000 0.837 16 P CB -0.041 31.687 31.700 0.048 0.000 0.786 17 D N -1.032 119.372 120.400 0.006 0.000 2.183 17 D HA -0.068 4.545 4.640 -0.045 0.000 0.203 17 D C 1.991 178.313 176.300 0.036 0.000 0.969 17 D CA 0.903 54.919 54.000 0.027 0.000 0.842 17 D CB -0.400 40.422 40.800 0.037 0.000 0.957 17 D HN 0.019 nan 8.370 nan 0.000 0.484 18 V N 1.604 121.531 119.914 0.021 0.000 2.307 18 V HA -0.209 3.884 4.120 -0.045 0.000 0.245 18 V C 2.571 178.697 176.094 0.054 0.000 1.045 18 V CA 1.061 63.386 62.300 0.042 0.000 1.024 18 V CB -0.348 31.479 31.823 0.005 0.000 0.651 18 V HN 0.147 nan 8.190 nan 0.000 0.449 19 I N -0.122 120.441 120.570 -0.012 0.000 2.208 19 I HA -0.312 3.831 4.170 -0.045 0.000 0.245 19 I C 2.661 178.837 176.117 0.097 0.000 1.097 19 I CA 1.811 63.120 61.300 0.015 0.000 1.363 19 I CB -0.374 37.590 38.000 -0.060 0.000 1.051 19 I HN 0.345 nan 8.210 nan 0.000 0.413 20 Q N 1.289 121.126 119.800 0.062 0.000 2.050 20 Q HA -0.184 4.129 4.340 -0.045 0.000 0.202 20 Q C 2.179 178.223 176.000 0.074 0.000 0.980 20 Q CA 2.341 58.181 55.803 0.062 0.000 0.840 20 Q CB -0.350 28.413 28.738 0.042 0.000 0.898 20 Q HN 0.493 nan 8.270 nan 0.000 0.424 21 A N -0.534 122.339 122.820 0.088 0.000 1.902 21 A HA -0.154 4.140 4.320 -0.045 0.000 0.217 21 A C 2.035 179.676 177.584 0.094 0.000 1.181 21 A CA 1.397 53.484 52.037 0.083 0.000 0.623 21 A CB -1.016 18.044 19.000 0.101 0.000 0.818 21 A HN 0.567 nan 8.150 nan 0.000 0.443 22 F N 0.530 120.480 119.950 -0.000 0.000 2.134 22 F HA -0.130 4.369 4.527 -0.048 0.000 0.299 22 F C 2.231 178.018 175.800 -0.022 0.000 1.097 22 F CA 2.134 60.129 58.000 -0.009 0.000 1.264 22 F CB -0.045 38.953 39.000 -0.002 0.000 1.001 22 F HN 0.212 nan 8.300 nan 0.000 0.479 23 K N 0.466 120.951 120.400 0.142 0.000 2.147 23 K HA -0.200 4.093 4.320 -0.045 0.000 0.205 23 K C 1.221 177.796 176.600 -0.041 0.000 1.049 23 K CA 1.917 58.235 56.287 0.053 0.000 0.936 23 K CB -0.412 32.133 32.500 0.075 0.000 0.722 23 K HN 0.402 nan 8.250 nan 0.000 0.446 24 N N -0.483 118.193 118.700 -0.041 0.000 2.515 24 N HA 0.021 4.734 4.740 -0.045 0.000 0.191 24 N C 0.369 175.803 175.510 -0.127 0.000 1.182 24 N CA 0.344 53.356 53.050 -0.063 0.000 0.879 24 N CB 0.460 38.927 38.487 -0.034 0.000 0.984 24 N HN 0.417 nan 8.380 nan 0.000 0.453 25 G N 0.897 109.566 108.800 -0.219 0.000 2.136 25 G HA2 -0.278 3.655 3.960 -0.045 0.000 0.242 25 G HA3 -0.278 3.655 3.960 -0.045 0.000 0.242 25 G C -0.259 174.447 174.900 -0.323 0.000 0.989 25 G CA -0.134 44.785 45.100 -0.302 0.000 0.682 25 G HN 0.397 nan 8.290 nan 0.000 0.522 26 E N -0.881 119.171 120.200 -0.246 0.000 2.283 26 E HA 0.592 4.915 4.350 -0.045 0.000 0.267 26 E C 0.037 176.537 176.600 -0.167 0.000 1.045 26 E CA -0.882 55.415 56.400 -0.171 0.000 0.884 26 E CB 0.805 30.494 29.700 -0.018 0.000 1.106 26 E HN 0.193 nan 8.360 nan 0.000 0.408 27 F N 0.954 120.897 119.950 -0.011 0.000 2.450 27 F HA 0.154 4.658 4.527 -0.038 0.000 0.339 27 F C 0.567 176.455 175.800 0.146 0.000 1.146 27 F CA -0.446 57.602 58.000 0.079 0.000 1.267 27 F CB 0.756 39.820 39.000 0.105 0.000 1.178 27 F HN 0.131 nan 8.300 nan 0.000 0.585 28 V N 0.401 120.574 119.914 0.433 0.000 2.914 28 V HA 0.749 4.842 4.120 -0.045 0.000 0.314 28 V C -1.005 175.273 176.094 0.306 0.000 1.084 28 V CA -0.978 61.521 62.300 0.333 0.000 0.963 28 V CB 1.608 33.604 31.823 0.288 0.000 1.025 28 V HN 0.427 nan 8.190 nan 0.000 0.432 29 V N 3.487 123.558 119.914 0.263 0.000 2.370 29 V HA 0.587 4.680 4.120 -0.045 0.000 0.283 29 V C -0.232 175.976 176.094 0.190 0.000 1.023 29 V CA -0.321 62.119 62.300 0.234 0.000 0.857 29 V CB 1.407 33.403 31.823 0.288 0.000 0.985 29 V HN 0.780 nan 8.190 nan 0.000 0.443 30 V N 6.637 126.648 119.914 0.161 0.000 2.483 30 V HA 0.475 4.568 4.120 -0.045 0.000 0.297 30 V C -0.547 175.668 176.094 0.203 0.000 1.027 30 V CA -0.604 61.785 62.300 0.148 0.000 0.855 30 V CB 1.716 33.635 31.823 0.160 0.000 0.995 30 V HN 0.592 nan 8.190 nan 0.000 0.424 31 L N 5.617 126.902 121.223 0.103 0.000 2.289 31 L HA 0.534 4.847 4.340 -0.045 0.000 0.285 31 L C 0.386 177.252 176.870 -0.007 0.000 1.049 31 L CA -0.005 54.900 54.840 0.108 0.000 0.804 31 L CB 1.248 43.331 42.059 0.040 0.000 1.195 31 L HN 0.808 nan 8.230 nan 0.000 0.428 32 D N 0.715 121.109 120.400 -0.011 0.000 2.478 32 D HA 0.095 4.708 4.640 -0.045 0.000 0.269 32 D C -0.402 175.844 176.300 -0.089 0.000 1.232 32 D CA -0.560 53.330 54.000 -0.182 0.000 1.059 32 D CB 0.492 41.070 40.800 -0.369 0.000 1.104 32 D HN 0.461 nan 8.370 nan 0.000 0.566 33 D N -1.198 119.145 120.400 -0.095 0.000 2.414 33 D HA 0.117 4.730 4.640 -0.045 0.000 0.242 33 D C -1.573 174.713 176.300 -0.024 0.000 1.129 33 D CA -1.349 52.617 54.000 -0.058 0.000 0.885 33 D CB 1.137 41.903 40.800 -0.058 0.000 1.198 33 D HN 0.038 nan 8.370 nan 0.000 0.437 34 P HA -0.108 nan 4.420 nan 0.000 0.222 34 P C 0.659 177.961 177.300 0.004 0.000 1.147 34 P CA 0.887 63.993 63.100 0.009 0.000 0.790 34 P CB 0.051 31.763 31.700 0.020 0.000 0.780 35 S N -2.698 112.999 115.700 -0.006 0.000 2.575 35 S HA 0.139 4.583 4.470 -0.045 0.000 0.215 35 S C 1.524 176.118 174.600 -0.010 0.000 0.966 35 S CA -0.332 57.864 58.200 -0.006 0.000 0.911 35 S CB -0.221 62.974 63.200 -0.008 0.000 0.780 35 S HN 0.012 nan 8.310 nan 0.000 0.514 36 R N 1.177 121.669 120.500 -0.014 0.000 1.888 36 R HA 0.346 4.659 4.340 -0.045 0.000 0.123 36 R C 1.401 177.700 176.300 -0.001 0.000 1.949 36 R CA 0.214 56.303 56.100 -0.018 0.000 1.713 36 R CB -0.052 30.223 30.300 -0.042 0.000 1.367 36 R HN 0.292 nan 8.270 nan 0.000 0.489 37 E N 0.697 120.902 120.200 0.008 0.000 2.318 37 E HA -0.031 4.292 4.350 -0.045 0.000 0.193 37 E C -0.219 176.405 176.600 0.040 0.000 0.998 37 E CA 0.155 56.576 56.400 0.036 0.000 0.859 37 E CB 0.049 29.797 29.700 0.080 0.000 0.812 37 E HN 0.514 nan 8.360 nan 0.000 0.492 38 N N 1.306 120.028 118.700 0.037 0.000 2.740 38 N HA -0.198 4.515 4.740 -0.045 0.000 0.248 38 N C -1.199 174.346 175.510 0.058 0.000 1.062 38 N CA 0.203 53.278 53.050 0.041 0.000 0.704 38 N CB -0.388 38.117 38.487 0.030 0.000 0.968 38 N HN 0.241 nan 8.380 nan 0.000 0.547 39 E N -0.336 119.923 120.200 0.098 0.000 2.312 39 E HA 0.719 5.043 4.350 -0.045 0.000 0.267 39 E C -0.830 175.849 176.600 0.131 0.000 0.894 39 E CA -0.690 55.762 56.400 0.086 0.000 0.773 39 E CB 1.843 31.581 29.700 0.064 0.000 1.241 39 E HN 0.328 nan 8.360 nan 0.000 0.432 40 A N 1.995 124.826 122.820 0.018 0.000 2.330 40 A HA 0.565 4.858 4.320 -0.045 0.000 0.327 40 A C -1.101 176.373 177.584 -0.184 0.000 1.155 40 A CA -0.622 51.416 52.037 0.002 0.000 0.803 40 A CB 0.887 19.894 19.000 0.010 0.000 1.208 40 A HN 0.525 nan 8.150 nan 0.000 0.477 41 D N 0.742 120.988 120.400 -0.258 0.000 2.340 41 D HA 0.528 5.141 4.640 -0.045 0.000 0.240 41 D C -0.472 175.793 176.300 -0.057 0.000 1.001 41 D CA -0.117 53.715 54.000 -0.280 0.000 0.888 41 D CB 1.506 42.019 40.800 -0.478 0.000 1.310 41 D HN 0.442 nan 8.370 nan 0.000 0.474 42 L N 1.887 123.096 121.223 -0.023 0.000 2.349 42 L HA 0.431 4.744 4.340 -0.045 0.000 0.275 42 L C -0.231 176.778 176.870 0.231 0.000 1.115 42 L CA -0.143 54.768 54.840 0.120 0.000 0.820 42 L CB 0.429 42.492 42.059 0.008 0.000 1.135 42 L HN 0.194 nan 8.230 nan 0.000 0.445 43 I N 5.032 125.816 120.570 0.357 0.000 2.533 43 I HA 0.498 4.641 4.170 -0.045 0.000 0.290 43 I C -0.711 175.698 176.117 0.487 0.000 1.056 43 I CA -0.448 61.075 61.300 0.372 0.000 1.057 43 I CB 2.462 40.637 38.000 0.291 0.000 1.240 43 I HN 0.523 nan 8.210 nan 0.000 0.423 44 I N 3.885 124.666 120.570 0.352 0.000 2.894 44 I HA 0.647 4.790 4.170 -0.045 0.000 0.302 44 I C -0.353 175.667 176.117 -0.161 0.000 1.188 44 I CA -0.564 60.708 61.300 -0.047 0.000 1.014 44 I CB 2.179 39.942 38.000 -0.395 0.000 1.242 44 I HN 0.690 nan 8.210 nan 0.000 0.430 45 A N 4.398 126.786 122.820 -0.720 0.000 2.477 45 A HA 0.517 4.810 4.320 -0.045 0.000 0.246 45 A C 0.982 178.449 177.584 -0.194 0.000 1.078 45 A CA 0.491 52.287 52.037 -0.400 0.000 0.770 45 A CB 0.774 19.439 19.000 -0.558 0.000 1.011 45 A HN 1.027 nan 8.150 nan 0.000 0.494 46 A N 1.766 124.553 122.820 -0.055 0.000 2.014 46 A HA -0.074 4.220 4.320 -0.045 0.000 0.218 46 A C 1.827 179.377 177.584 -0.058 0.000 1.163 46 A CA 1.347 53.358 52.037 -0.042 0.000 0.652 46 A CB -0.544 18.461 19.000 0.008 0.000 0.808 46 A HN 0.994 nan 8.150 nan 0.000 0.449 47 E N -0.904 119.261 120.200 -0.059 0.000 2.130 47 E HA -0.179 4.144 4.350 -0.045 0.000 0.196 47 E C 1.335 177.895 176.600 -0.066 0.000 0.998 47 E CA 1.615 57.987 56.400 -0.047 0.000 0.806 47 E CB -0.273 29.407 29.700 -0.033 0.000 0.738 47 E HN 0.376 nan 8.360 nan 0.000 0.459 48 S N 0.381 116.019 115.700 -0.105 0.000 2.941 48 S HA 0.170 4.613 4.470 -0.045 0.000 0.251 48 S C -0.291 174.230 174.600 -0.132 0.000 1.029 48 S CA -0.486 57.651 58.200 -0.106 0.000 1.062 48 S CB 0.766 63.904 63.200 -0.103 0.000 0.977 48 S HN 0.254 nan 8.310 nan 0.000 0.552 49 V N 4.172 124.001 119.914 -0.140 0.000 2.599 49 V HA 0.336 4.429 4.120 -0.045 0.000 0.300 49 V C 0.667 176.697 176.094 -0.107 0.000 1.034 49 V CA 0.965 63.172 62.300 -0.155 0.000 1.115 49 V CB 0.630 32.372 31.823 -0.135 0.000 0.934 49 V HN 0.679 nan 8.190 nan 0.000 0.485 50 T N 2.633 117.130 114.554 -0.095 0.000 2.881 50 T HA 0.257 4.580 4.350 -0.045 0.000 0.278 50 T C 1.167 175.860 174.700 -0.012 0.000 0.982 50 T CA 0.229 62.297 62.100 -0.053 0.000 0.989 50 T CB 1.329 70.172 68.868 -0.041 0.000 1.058 50 T HN 0.695 nan 8.240 nan 0.000 0.529 51 T N 1.266 115.822 114.554 0.003 0.000 2.684 51 T HA -0.108 4.215 4.350 -0.045 0.000 0.267 51 T C 1.724 176.466 174.700 0.069 0.000 1.036 51 T CA 2.050 64.174 62.100 0.040 0.000 1.148 51 T CB -0.458 68.460 68.868 0.084 0.000 0.863 51 T HN 0.768 nan 8.240 nan 0.000 0.436 52 E N 1.048 121.287 120.200 0.064 0.000 2.150 52 E HA -0.064 4.260 4.350 -0.045 0.000 0.193 52 E C 2.433 179.117 176.600 0.140 0.000 0.985 52 E CA 0.824 57.276 56.400 0.086 0.000 0.814 52 E CB -0.208 29.528 29.700 0.061 0.000 0.752 52 E HN 0.538 nan 8.360 nan 0.000 0.466 53 Q N -0.446 119.431 119.800 0.128 0.000 2.079 53 Q HA -0.137 4.177 4.340 -0.045 0.000 0.200 53 Q C 2.129 178.369 176.000 0.401 0.000 0.974 53 Q CA 1.408 57.366 55.803 0.258 0.000 0.840 53 Q CB -0.163 28.595 28.738 0.033 0.000 0.898 53 Q HN 0.237 nan 8.270 nan 0.000 0.430 54 M N 0.655 120.393 119.600 0.231 0.000 2.159 54 M HA -0.106 4.347 4.480 -0.045 0.000 0.263 54 M C 1.910 178.315 176.300 0.174 0.000 1.063 54 M CA 1.701 57.128 55.300 0.212 0.000 1.110 54 M CB -0.382 32.283 32.600 0.108 0.000 1.374 54 M HN 0.164 nan 8.290 nan 0.000 0.411 55 A N -0.705 122.203 122.820 0.147 0.000 1.933 55 A HA -0.170 4.123 4.320 -0.045 0.000 0.218 55 A C 2.148 179.781 177.584 0.082 0.000 1.175 55 A CA 1.733 53.826 52.037 0.093 0.000 0.628 55 A CB -1.321 17.727 19.000 0.080 0.000 0.814 55 A HN 0.646 nan 8.150 nan 0.000 0.444 56 F N -0.254 119.705 119.950 0.015 0.000 2.134 56 F HA -0.144 4.375 4.527 -0.014 0.000 0.299 56 F C 2.299 178.061 175.800 -0.064 0.000 1.097 56 F CA 2.093 60.070 58.000 -0.039 0.000 1.264 56 F CB -0.194 38.766 39.000 -0.068 0.000 1.001 56 F HN 0.242 nan 8.300 nan 0.000 0.479 57 M N -0.387 119.282 119.600 0.116 0.000 2.108 57 M HA -0.201 4.253 4.480 -0.045 0.000 0.261 57 M C 1.961 178.205 176.300 -0.093 0.000 1.066 57 M CA 1.835 57.114 55.300 -0.035 0.000 1.107 57 M CB -0.283 32.435 32.600 0.197 0.000 1.356 57 M HN 0.100 nan 8.290 nan 0.000 0.406 58 V N 0.282 120.169 119.914 -0.046 0.000 2.343 58 V HA -0.267 3.826 4.120 -0.045 0.000 0.247 58 V C 2.376 178.367 176.094 -0.172 0.000 1.051 58 V CA 2.120 64.377 62.300 -0.071 0.000 1.036 58 V CB -0.908 30.900 31.823 -0.025 0.000 0.654 58 V HN 0.518 nan 8.190 nan 0.000 0.451 59 R N -0.023 120.309 120.500 -0.279 0.000 2.081 59 R HA -0.156 4.158 4.340 -0.045 0.000 0.235 59 R C 2.051 177.978 176.300 -0.623 0.000 1.131 59 R CA 1.851 57.670 56.100 -0.467 0.000 0.960 59 R CB -0.497 29.437 30.300 -0.610 0.000 0.856 59 R HN 0.632 nan 8.270 nan 0.000 0.436 60 H N -0.898 117.922 119.070 -0.416 0.000 2.586 60 H HA 0.278 4.817 4.556 -0.029 0.000 0.273 60 H C 0.296 175.452 175.328 -0.286 0.000 0.997 60 H CA 0.626 56.458 56.048 -0.360 0.000 1.177 60 H CB 0.352 29.818 29.762 -0.493 0.000 1.471 60 H HN 0.330 nan 8.280 nan 0.000 0.538 61 S N -0.120 115.481 115.700 -0.164 0.000 2.798 61 S HA 0.173 4.616 4.470 -0.045 0.000 0.312 61 S C 1.635 176.172 174.600 -0.105 0.000 1.122 61 S CA -0.093 58.025 58.200 -0.136 0.000 0.949 61 S CB 1.673 64.808 63.200 -0.108 0.000 1.235 61 S HN 0.168 nan 8.310 nan 0.000 0.552 62 S N -0.573 115.076 115.700 -0.085 0.000 2.442 62 S HA 0.201 4.644 4.470 -0.045 0.000 0.236 62 S C 1.712 176.283 174.600 -0.047 0.000 1.007 62 S CA 0.997 59.158 58.200 -0.064 0.000 0.965 62 S CB -1.333 61.832 63.200 -0.058 0.000 0.773 62 S HN 2.357 nan 8.310 nan 0.000 0.504 63 G N 0.170 108.948 108.800 -0.035 0.000 2.176 63 G HA2 -0.228 3.705 3.960 -0.045 0.000 0.253 63 G HA3 -0.228 3.705 3.960 -0.045 0.000 0.253 63 G C -0.098 174.823 174.900 0.035 0.000 0.979 63 G CA 0.179 45.277 45.100 -0.004 0.000 0.641 63 G HN 0.722 nan 8.290 nan 0.000 0.530 64 L N 2.884 124.115 121.223 0.014 0.000 2.328 64 L HA 0.535 4.848 4.340 -0.045 0.000 0.280 64 L C 0.154 177.084 176.870 0.099 0.000 1.111 64 L CA -1.376 53.478 54.840 0.022 0.000 0.909 64 L CB -0.179 41.829 42.059 -0.084 0.000 1.277 64 L HN 0.131 nan 8.230 nan 0.000 0.433 65 I N 4.589 125.274 120.570 0.191 0.000 2.337 65 I HA 0.188 4.331 4.170 -0.045 0.000 0.291 65 I C 0.298 176.573 176.117 0.263 0.000 1.046 65 I CA -0.033 61.381 61.300 0.190 0.000 1.324 65 I CB 0.190 38.290 38.000 0.166 0.000 1.409 65 I HN 0.513 nan 8.210 nan 0.000 0.494 66 C N 4.827 124.250 119.300 0.204 0.000 2.470 66 C HA 0.850 5.283 4.460 -0.045 0.000 0.341 66 C C 0.585 175.660 174.990 0.141 0.000 1.190 66 C CA -0.604 58.544 59.018 0.218 0.000 1.904 66 C CB 1.662 29.509 27.740 0.178 0.000 2.354 66 C HN 0.847 nan 8.230 nan 0.000 0.509 67 A N 2.507 125.394 122.820 0.112 0.000 2.709 67 A HA 0.641 4.934 4.320 -0.045 0.000 0.332 67 A C -2.922 174.687 177.584 0.041 0.000 1.241 67 A CA -1.068 51.009 52.037 0.066 0.000 0.782 67 A CB 0.009 19.028 19.000 0.031 0.000 1.109 67 A HN 0.650 nan 8.150 nan 0.000 0.472 68 P HA 0.342 nan 4.420 nan 0.000 0.265 68 P C -0.350 176.959 177.300 0.016 0.000 1.193 68 P CA 0.349 63.462 63.100 0.023 0.000 0.765 68 P CB 0.606 32.326 31.700 0.033 0.000 0.823 69 L N -0.189 121.032 121.223 -0.004 0.000 2.600 69 L HA 0.745 5.058 4.340 -0.045 0.000 0.257 69 L C -0.463 176.399 176.870 -0.014 0.000 1.048 69 L CA -1.030 53.806 54.840 -0.008 0.000 0.869 69 L CB 1.882 43.927 42.059 -0.022 0.000 1.482 69 L HN 0.262 nan 8.230 nan 0.000 0.408 70 T N -2.973 111.574 114.554 -0.011 0.000 2.849 70 T HA 0.422 4.745 4.350 -0.045 0.000 0.284 70 T C -2.007 172.683 174.700 -0.018 0.000 1.004 70 T CA -1.401 60.691 62.100 -0.013 0.000 1.021 70 T CB 0.989 69.853 68.868 -0.007 0.000 1.013 70 T HN 0.567 nan 8.240 nan 0.000 0.527 71 P HA -0.121 nan 4.420 nan 0.000 0.216 71 P C 1.599 178.890 177.300 -0.015 0.000 1.150 71 P CA 0.778 63.867 63.100 -0.018 0.000 0.837 71 P CB 0.038 31.728 31.700 -0.016 0.000 0.786 72 E N 0.051 120.244 120.200 -0.012 0.000 2.110 72 E HA -0.218 4.105 4.350 -0.045 0.000 0.193 72 E C 1.944 178.538 176.600 -0.010 0.000 0.988 72 E CA 1.179 57.574 56.400 -0.009 0.000 0.804 72 E CB -0.192 29.505 29.700 -0.004 0.000 0.745 72 E HN 0.057 nan 8.360 nan 0.000 0.458 73 R N 0.046 120.538 120.500 -0.014 0.000 2.092 73 R HA -0.067 4.247 4.340 -0.045 0.000 0.231 73 R C 2.619 178.898 176.300 -0.035 0.000 1.119 73 R CA 1.690 57.778 56.100 -0.021 0.000 0.970 73 R CB -1.246 29.039 30.300 -0.024 0.000 0.864 73 R HN 0.414 nan 8.270 nan 0.000 0.440 74 T N -1.915 112.618 114.554 -0.035 0.000 2.788 74 T HA -0.084 4.239 4.350 -0.045 0.000 0.268 74 T C 1.923 176.607 174.700 -0.027 0.000 1.044 74 T CA 1.778 63.854 62.100 -0.039 0.000 1.139 74 T CB -0.353 68.496 68.868 -0.032 0.000 0.867 74 T HN 0.077 nan 8.240 nan 0.000 0.454 75 T N 1.888 116.431 114.554 -0.018 0.000 2.809 75 T HA 0.263 4.587 4.350 -0.045 0.000 0.260 75 T C 2.516 177.211 174.700 -0.008 0.000 1.039 75 T CA 1.017 63.110 62.100 -0.011 0.000 1.141 75 T CB -0.779 68.083 68.868 -0.009 0.000 0.869 75 T HN 0.571 nan 8.240 nan 0.000 0.437 76 A N 1.216 124.031 122.820 -0.008 0.000 1.940 76 A HA 0.049 4.342 4.320 -0.045 0.000 0.219 76 A C 2.001 179.587 177.584 0.004 0.000 1.176 76 A CA 1.192 53.228 52.037 -0.002 0.000 0.631 76 A CB -0.649 18.351 19.000 -0.000 0.000 0.814 76 A HN 0.507 nan 8.150 nan 0.000 0.446 77 L N -1.167 120.056 121.223 -0.001 0.000 2.607 77 L HA 0.115 4.428 4.340 -0.045 0.000 0.228 77 L C 0.102 176.983 176.870 0.018 0.000 1.123 77 L CA 0.124 54.976 54.840 0.020 0.000 0.890 77 L CB -0.163 41.873 42.059 -0.038 0.000 1.103 77 L HN 0.327 nan 8.230 nan 0.000 0.468 78 D N 1.788 122.190 120.400 0.003 0.000 2.828 78 D HA -0.194 4.419 4.640 -0.045 0.000 0.241 78 D C -0.559 175.740 176.300 -0.002 0.000 1.142 78 D CA 0.691 54.695 54.000 0.007 0.000 0.755 78 D CB -0.901 39.913 40.800 0.023 0.000 1.014 78 D HN 0.194 nan 8.370 nan 0.000 0.420 79 L N 1.848 123.056 121.223 -0.024 0.000 2.335 79 L HA 0.423 4.736 4.340 -0.045 0.000 0.268 79 L C -1.708 175.153 176.870 -0.015 0.000 1.037 79 L CA -1.641 53.179 54.840 -0.035 0.000 0.895 79 L CB 1.202 43.214 42.059 -0.079 0.000 1.266 79 L HN -0.014 nan 8.230 nan 0.000 0.439 80 P HA 0.059 nan 4.420 nan 0.000 0.272 80 P C -0.623 176.686 177.300 0.016 0.000 1.230 80 P CA -0.440 62.663 63.100 0.005 0.000 0.788 80 P CB 0.706 32.411 31.700 0.008 0.000 0.949 81 Q N 1.032 120.842 119.800 0.017 0.000 2.392 81 Q HA 0.047 4.360 4.340 -0.045 0.000 0.262 81 Q C 1.290 177.320 176.000 0.049 0.000 1.003 81 Q CA 0.190 56.015 55.803 0.036 0.000 0.888 81 Q CB 0.703 29.454 28.738 0.021 0.000 1.260 81 Q HN 0.563 nan 8.270 nan 0.000 0.435 82 M N 1.748 121.400 119.600 0.087 0.000 2.117 82 M HA -0.120 4.333 4.480 -0.045 0.000 0.262 82 M C 0.572 176.905 176.300 0.056 0.000 1.065 82 M CA 1.193 56.540 55.300 0.078 0.000 1.114 82 M CB 0.457 33.122 32.600 0.109 0.000 1.361 82 M HN 0.445 nan 8.290 nan 0.000 0.408 83 V N -3.092 116.857 119.914 0.059 0.000 2.914 83 V HA 0.426 4.520 4.120 -0.045 0.000 0.314 83 V C 0.770 176.867 176.094 0.006 0.000 1.084 83 V CA -0.169 62.158 62.300 0.046 0.000 0.963 83 V CB 1.256 33.116 31.823 0.062 0.000 1.025 83 V HN 0.384 nan 8.190 nan 0.000 0.432 84 T N -1.032 113.510 114.554 -0.019 0.000 3.035 84 T HA 0.142 4.465 4.350 -0.045 0.000 0.259 84 T C 0.688 175.142 174.700 -0.410 0.000 1.078 84 T CA 0.975 62.967 62.100 -0.181 0.000 1.132 84 T CB -0.429 68.330 68.868 -0.181 0.000 0.900 84 T HN 0.843 nan 8.240 nan 0.000 0.480 85 H N 1.927 121.009 119.070 0.020 0.000 2.539 85 H HA 0.354 4.883 4.556 -0.045 0.000 0.247 85 H C -0.451 174.891 175.328 0.024 0.000 1.363 85 H CA -0.768 55.291 56.048 0.018 0.000 1.371 85 H CB -0.030 29.739 29.762 0.013 0.000 1.438 85 H HN 0.247 nan 8.280 nan 0.000 0.523 86 N N 1.778 120.507 118.700 0.050 0.000 2.429 86 N HA 0.026 4.739 4.740 -0.045 0.000 0.271 86 N C 0.670 176.220 175.510 0.067 0.000 1.272 86 N CA 0.056 53.143 53.050 0.061 0.000 0.921 86 N CB 1.014 39.524 38.487 0.038 0.000 1.128 86 N HN 0.617 nan 8.380 nan 0.000 0.481 87 A N 2.544 125.406 122.820 0.070 0.000 2.423 87 A HA 0.011 4.304 4.320 -0.045 0.000 0.246 87 A C 0.624 178.238 177.584 0.049 0.000 1.278 87 A CA -0.306 51.765 52.037 0.055 0.000 0.903 87 A CB 0.103 19.133 19.000 0.049 0.000 0.997 87 A HN 0.634 nan 8.150 nan 0.000 0.510 88 D N 0.872 121.309 120.400 0.062 0.000 2.389 88 D HA 0.131 4.744 4.640 -0.045 0.000 0.247 88 D C -1.423 174.900 176.300 0.039 0.000 1.128 88 D CA -1.275 52.763 54.000 0.063 0.000 0.884 88 D CB 1.440 42.302 40.800 0.103 0.000 1.194 88 D HN 0.024 nan 8.370 nan 0.000 0.441 89 P HA -0.076 nan 4.420 nan 0.000 0.218 89 P C 0.882 178.188 177.300 0.009 0.000 1.148 89 P CA 0.962 64.072 63.100 0.017 0.000 0.822 89 P CB 0.232 31.940 31.700 0.014 0.000 0.784 90 R N -1.602 118.903 120.500 0.009 0.000 2.317 90 R HA 0.279 4.592 4.340 -0.045 0.000 0.208 90 R C 1.134 177.425 176.300 -0.016 0.000 0.914 90 R CA 0.604 56.701 56.100 -0.006 0.000 1.060 90 R CB -0.278 30.016 30.300 -0.010 0.000 1.015 90 R HN 0.147 nan 8.270 nan 0.000 0.498 91 G N 1.899 110.697 108.800 -0.003 0.000 2.198 91 G HA2 -0.281 3.653 3.960 -0.045 0.000 0.260 91 G HA3 -0.281 3.653 3.960 -0.045 0.000 0.260 91 G C 0.121 174.997 174.900 -0.041 0.000 1.025 91 G CA 0.399 45.494 45.100 -0.009 0.000 0.769 91 G HN 0.270 nan 8.290 nan 0.000 0.507 92 T N 0.845 115.360 114.554 -0.065 0.000 2.822 92 T HA 0.369 4.692 4.350 -0.045 0.000 0.288 92 T C 1.088 175.629 174.700 -0.265 0.000 0.991 92 T CA 0.827 62.796 62.100 -0.218 0.000 1.176 92 T CB 1.107 69.780 68.868 -0.324 0.000 0.951 92 T HN 1.397 nan 8.240 nan 0.000 0.526 93 A N 4.940 127.610 122.820 -0.250 0.000 3.091 93 A HA 0.372 4.666 4.320 -0.045 0.000 0.264 93 A C -0.145 177.368 177.584 -0.120 0.000 1.673 93 A CA -0.603 51.354 52.037 -0.134 0.000 1.362 93 A CB -0.717 18.235 19.000 -0.080 0.000 1.137 93 A HN 0.818 nan 8.150 nan 0.000 0.617 94 Y N 1.142 121.460 120.300 0.029 0.000 2.526 94 Y HA 0.246 4.765 4.550 -0.051 0.000 0.330 94 Y C 1.729 177.657 175.900 0.047 0.000 1.156 94 Y CA 0.829 58.964 58.100 0.058 0.000 1.419 94 Y CB 0.640 39.147 38.460 0.079 0.000 1.250 94 Y HN 0.600 nan 8.280 nan 0.000 0.540 95 T N -0.408 114.266 114.554 0.200 0.000 2.852 95 T HA 0.418 4.742 4.350 -0.045 0.000 0.281 95 T C 0.067 174.841 174.700 0.123 0.000 0.993 95 T CA -0.994 61.171 62.100 0.108 0.000 0.933 95 T CB 1.092 69.980 68.868 0.033 0.000 1.187 95 T HN 0.521 nan 8.240 nan 0.000 0.559 96 V N 1.913 121.860 119.914 0.055 0.000 2.999 96 V HA 0.366 4.460 4.120 -0.045 0.000 0.307 96 V C 0.766 176.846 176.094 -0.023 0.000 1.084 96 V CA 0.102 62.420 62.300 0.030 0.000 1.155 96 V CB 0.611 32.438 31.823 0.007 0.000 0.975 96 V HN 1.288 nan 8.190 nan 0.000 0.490 97 S N 5.798 121.438 115.700 -0.099 0.000 2.614 97 S HA 0.667 5.110 4.470 -0.045 0.000 0.265 97 S C -0.318 174.142 174.600 -0.234 0.000 1.303 97 S CA -0.021 57.975 58.200 -0.340 0.000 1.000 97 S CB 1.459 64.233 63.200 -0.711 0.000 0.935 97 S HN 1.831 nan 8.310 nan 0.000 0.551 98 V N -1.897 117.867 119.914 -0.249 0.000 3.078 98 V HA 0.770 4.863 4.120 -0.045 0.000 0.311 98 V C -1.568 174.521 176.094 -0.008 0.000 1.138 98 V CA -0.957 61.299 62.300 -0.074 0.000 1.007 98 V CB 1.974 33.786 31.823 -0.018 0.000 1.045 98 V HN 0.844 nan 8.190 nan 0.000 0.432 99 D N 1.092 121.553 120.400 0.101 0.000 2.423 99 D HA 0.795 5.408 4.640 -0.045 0.000 0.235 99 D C -0.127 176.289 176.300 0.194 0.000 1.011 99 D CA 0.003 54.091 54.000 0.146 0.000 0.963 99 D CB 2.155 43.049 40.800 0.157 0.000 1.349 99 D HN 1.146 nan 8.370 nan 0.000 0.508 100 A N 0.747 123.654 122.820 0.144 0.000 2.366 100 A HA 0.327 4.620 4.320 -0.045 0.000 0.272 100 A C 0.119 177.727 177.584 0.040 0.000 1.135 100 A CA -0.138 51.947 52.037 0.079 0.000 0.804 100 A CB 0.348 19.367 19.000 0.032 0.000 1.064 100 A HN 0.357 nan 8.150 nan 0.000 0.499 101 E N 2.316 122.489 120.200 -0.045 0.000 1.996 101 E HA 0.303 4.626 4.350 -0.045 0.000 0.280 101 E C -0.573 176.021 176.600 -0.010 0.000 1.092 101 E CA 0.398 56.781 56.400 -0.028 0.000 0.862 101 E CB -0.255 29.406 29.700 -0.065 0.000 1.066 101 E HN 0.671 nan 8.360 nan 0.000 0.396 102 H N 4.019 123.042 119.070 -0.079 0.000 3.079 102 H HA 0.229 4.759 4.556 -0.043 0.000 0.356 102 H C -2.258 173.050 175.328 -0.034 0.000 1.221 102 H CA -1.656 54.345 56.048 -0.079 0.000 1.185 102 H CB 2.113 31.831 29.762 -0.073 0.000 1.882 102 H HN 0.269 nan 8.280 nan 0.000 0.543 103 P HA -0.116 nan 4.420 nan 0.000 0.222 103 P C 1.165 178.499 177.300 0.056 0.000 1.147 103 P CA 1.465 64.483 63.100 -0.137 0.000 0.790 103 P CB 0.172 31.745 31.700 -0.212 0.000 0.780 104 S N -2.914 112.981 115.700 0.326 0.000 2.528 104 S HA 0.039 4.482 4.470 -0.045 0.000 0.219 104 S C 0.941 175.688 174.600 0.245 0.000 0.985 104 S CA 0.039 58.416 58.200 0.294 0.000 0.914 104 S CB -1.314 62.105 63.200 0.365 0.000 0.776 104 S HN 0.015 nan 8.310 nan 0.000 0.526 105 T N 3.086 117.782 114.554 0.236 0.000 2.930 105 T HA 0.379 4.702 4.350 -0.045 0.000 0.306 105 T C 1.234 175.989 174.700 0.090 0.000 1.045 105 T CA 0.450 62.645 62.100 0.158 0.000 1.134 105 T CB 1.383 70.325 68.868 0.123 0.000 0.961 105 T HN 0.648 nan 8.240 nan 0.000 0.545 106 T N -1.329 113.262 114.554 0.062 0.000 3.330 106 T HA 0.075 4.399 4.350 -0.045 0.000 0.185 106 T C 1.959 176.670 174.700 0.018 0.000 0.874 106 T CA 0.416 62.532 62.100 0.027 0.000 1.268 106 T CB -0.683 68.187 68.868 0.003 0.000 1.866 106 T HN 0.568 nan 8.240 nan 0.000 0.395 107 T N -1.476 113.069 114.554 -0.015 0.000 3.107 107 T HA 0.465 4.788 4.350 -0.045 0.000 0.249 107 T C 1.882 176.486 174.700 -0.161 0.000 1.096 107 T CA 0.891 62.962 62.100 -0.048 0.000 1.012 107 T CB -0.382 68.446 68.868 -0.067 0.000 0.977 107 T HN 1.444 nan 8.240 nan 0.000 0.527 108 G N 1.131 109.856 108.800 -0.125 0.000 2.253 108 G HA2 -0.290 3.644 3.960 -0.045 0.000 0.251 108 G HA3 -0.290 3.644 3.960 -0.045 0.000 0.251 108 G C 0.586 175.280 174.900 -0.344 0.000 0.998 108 G CA 0.371 45.370 45.100 -0.167 0.000 0.621 108 G HN 0.566 nan 8.290 nan 0.000 0.524 109 I N 2.364 122.666 120.570 -0.446 0.000 3.228 109 I HA 0.339 4.482 4.170 -0.045 0.000 0.279 109 I C 1.858 177.921 176.117 -0.089 0.000 1.221 109 I CA 1.193 62.316 61.300 -0.296 0.000 1.458 109 I CB 0.003 37.822 38.000 -0.302 0.000 1.105 109 I HN 0.506 nan 8.210 nan 0.000 0.445 110 S N 0.581 116.250 115.700 -0.052 0.000 2.580 110 S HA 0.274 4.717 4.470 -0.045 0.000 0.266 110 S C 1.692 176.314 174.600 0.037 0.000 1.354 110 S CA -0.025 58.179 58.200 0.007 0.000 1.008 110 S CB 0.792 64.015 63.200 0.038 0.000 0.898 110 S HN 0.367 nan 8.310 nan 0.000 0.555 111 A N 1.124 123.974 122.820 0.051 0.000 1.908 111 A HA -0.196 4.097 4.320 -0.045 0.000 0.218 111 A C 2.212 179.834 177.584 0.062 0.000 1.181 111 A CA 1.897 53.969 52.037 0.059 0.000 0.627 111 A CB -1.585 17.454 19.000 0.065 0.000 0.818 111 A HN 1.084 nan 8.150 nan 0.000 0.445 112 H N 0.105 119.174 119.070 -0.001 0.000 2.319 112 H HA -0.160 4.367 4.556 -0.048 0.000 0.299 112 H C 1.312 176.628 175.328 -0.019 0.000 1.092 112 H CA 2.105 58.146 56.048 -0.011 0.000 1.302 112 H CB -0.211 29.542 29.762 -0.014 0.000 1.373 112 H HN 0.400 nan 8.280 nan 0.000 0.497 113 D N 0.252 120.690 120.400 0.063 0.000 2.144 113 D HA -0.066 4.548 4.640 -0.045 0.000 0.200 113 D C 2.615 178.884 176.300 -0.052 0.000 0.978 113 D CA 0.675 54.673 54.000 -0.004 0.000 0.833 113 D CB -0.202 40.640 40.800 0.070 0.000 0.961 113 D HN 0.381 nan 8.370 nan 0.000 0.470 114 R N 0.537 121.027 120.500 -0.017 0.000 2.075 114 R HA 0.043 4.356 4.340 -0.045 0.000 0.232 114 R C 2.227 178.519 176.300 -0.014 0.000 1.126 114 R CA 1.074 57.180 56.100 0.010 0.000 0.963 114 R CB -0.231 30.097 30.300 0.047 0.000 0.858 114 R HN 0.094 nan 8.270 nan 0.000 0.435 115 A N 1.427 124.216 122.820 -0.052 0.000 1.902 115 A HA -0.168 4.125 4.320 -0.045 0.000 0.217 115 A C 2.092 179.605 177.584 -0.117 0.000 1.181 115 A CA 1.087 53.082 52.037 -0.070 0.000 0.623 115 A CB -0.455 18.496 19.000 -0.081 0.000 0.818 115 A HN 0.239 nan 8.150 nan 0.000 0.443 116 L N -0.152 120.944 121.223 -0.212 0.000 2.046 116 L HA -0.072 4.241 4.340 -0.045 0.000 0.208 116 L C 2.636 179.452 176.870 -0.090 0.000 1.077 116 L CA 2.284 56.982 54.840 -0.236 0.000 0.747 116 L CB -0.863 40.960 42.059 -0.393 0.000 0.896 116 L HN 0.335 nan 8.230 nan 0.000 0.432 117 A N -1.214 121.593 122.820 -0.021 0.000 1.908 117 A HA -0.246 4.047 4.320 -0.045 0.000 0.218 117 A C 2.396 180.049 177.584 0.114 0.000 1.181 117 A CA 1.907 54.003 52.037 0.099 0.000 0.627 117 A CB -1.513 17.549 19.000 0.102 0.000 0.818 117 A HN 0.652 nan 8.150 nan 0.000 0.445 118 C N -0.991 118.335 119.300 0.043 0.000 2.432 118 C HA -0.083 4.351 4.460 -0.045 0.000 0.277 118 C C 2.858 177.871 174.990 0.039 0.000 1.249 118 C CA 1.065 60.104 59.018 0.035 0.000 1.725 118 C CB -1.319 26.432 27.740 0.018 0.000 2.028 118 C HN 0.596 nan 8.230 nan 0.000 0.477 119 R N 0.244 120.748 120.500 0.007 0.000 2.081 119 R HA -0.111 4.203 4.340 -0.045 0.000 0.235 119 R C 2.233 178.569 176.300 0.060 0.000 1.131 119 R CA 1.409 57.509 56.100 0.001 0.000 0.960 119 R CB -0.348 29.922 30.300 -0.050 0.000 0.856 119 R HN 0.583 nan 8.270 nan 0.000 0.436 120 M N 0.406 120.069 119.600 0.106 0.000 2.132 120 M HA -0.136 4.317 4.480 -0.045 0.000 0.263 120 M C 2.239 178.799 176.300 0.433 0.000 1.065 120 M CA 1.471 56.898 55.300 0.212 0.000 1.122 120 M CB -0.217 32.468 32.600 0.143 0.000 1.365 120 M HN 0.136 nan 8.290 nan 0.000 0.411 121 L N -0.273 121.181 121.223 0.384 0.000 2.127 121 L HA -0.175 4.138 4.340 -0.045 0.000 0.211 121 L C 2.542 179.487 176.870 0.124 0.000 1.089 121 L CA 1.086 56.024 54.840 0.162 0.000 0.757 121 L CB -0.619 41.390 42.059 -0.083 0.000 0.899 121 L HN 0.296 nan 8.230 nan 0.000 0.434 122 A N -0.369 122.513 122.820 0.104 0.000 2.178 122 A HA 0.337 4.630 4.320 -0.045 0.000 0.211 122 A C 1.299 178.930 177.584 0.079 0.000 1.157 122 A CA 0.418 52.495 52.037 0.068 0.000 0.780 122 A CB -0.333 18.690 19.000 0.039 0.000 0.828 122 A HN 0.262 nan 8.150 nan 0.000 0.476 123 A N 0.793 123.681 122.820 0.113 0.000 2.498 123 A HA 0.443 4.736 4.320 -0.045 0.000 0.239 123 A C -0.924 176.715 177.584 0.092 0.000 1.068 123 A CA -0.731 51.365 52.037 0.097 0.000 0.766 123 A CB 0.027 19.099 19.000 0.120 0.000 1.003 123 A HN 0.202 nan 8.150 nan 0.000 0.497 124 P HA -0.124 nan 4.420 nan 0.000 0.220 124 P C 0.479 177.815 177.300 0.059 0.000 1.148 124 P CA 1.552 64.684 63.100 0.053 0.000 0.803 124 P CB 0.024 31.747 31.700 0.039 0.000 0.782 125 D N -1.057 119.391 120.400 0.080 0.000 2.325 125 D HA 0.133 4.746 4.640 -0.045 0.000 0.225 125 D C 0.441 176.796 176.300 0.091 0.000 1.096 125 D CA -0.451 53.601 54.000 0.086 0.000 0.844 125 D CB -0.794 40.072 40.800 0.110 0.000 0.925 125 D HN -0.005 nan 8.370 nan 0.000 0.513 126 A N 0.274 123.158 122.820 0.107 0.000 2.531 126 A HA 0.273 4.566 4.320 -0.045 0.000 0.236 126 A C 0.369 177.845 177.584 -0.181 0.000 1.062 126 A CA 0.207 52.291 52.037 0.078 0.000 0.760 126 A CB 0.376 19.536 19.000 0.267 0.000 0.995 126 A HN 0.214 nan 8.150 nan 0.000 0.501 127 Q N 0.946 120.397 119.800 -0.582 0.000 2.495 127 Q HA 0.336 4.649 4.340 -0.045 0.000 0.287 127 Q C -2.225 173.690 176.000 -0.142 0.000 1.078 127 Q CA -1.767 53.820 55.803 -0.359 0.000 0.793 127 Q CB 1.220 29.658 28.738 -0.499 0.000 1.459 127 Q HN 0.347 nan 8.270 nan 0.000 0.422 128 P HA -0.173 nan 4.420 nan 0.000 0.216 128 P C 1.129 178.505 177.300 0.126 0.000 1.150 128 P CA 1.914 65.093 63.100 0.131 0.000 0.843 128 P CB 0.182 31.922 31.700 0.066 0.000 0.787 129 S N -2.243 113.468 115.700 0.018 0.000 2.547 129 S HA -0.156 4.287 4.470 -0.045 0.000 0.235 129 S C 1.594 176.222 174.600 0.046 0.000 0.980 129 S CA 0.711 58.937 58.200 0.044 0.000 0.941 129 S CB -1.592 61.636 63.200 0.046 0.000 0.763 129 S HN 0.382 nan 8.310 nan 0.000 0.532 130 H N -0.327 118.563 119.070 -0.301 0.000 2.555 130 H HA 0.248 4.776 4.556 -0.046 0.000 0.269 130 H C -0.591 174.146 175.328 -0.984 0.000 0.988 130 H CA 0.102 55.752 56.048 -0.664 0.000 1.178 130 H CB 0.103 29.285 29.762 -0.967 0.000 1.373 130 H HN 0.437 nan 8.280 nan 0.000 0.588 131 F N 0.173 120.203 119.950 0.133 0.000 2.532 131 F HA 0.418 4.918 4.527 -0.046 0.000 0.321 131 F C 0.111 175.936 175.800 0.042 0.000 1.089 131 F CA -1.101 56.940 58.000 0.069 0.000 0.926 131 F CB 1.562 40.587 39.000 0.042 0.000 1.168 131 F HN -0.258 nan 8.300 nan 0.000 0.459 132 R N 1.721 122.332 120.500 0.184 0.000 2.368 132 R HA 0.728 5.041 4.340 -0.045 0.000 0.302 132 R C -0.968 175.385 176.300 0.088 0.000 1.002 132 R CA -1.056 55.107 56.100 0.105 0.000 0.929 132 R CB 1.512 31.858 30.300 0.077 0.000 1.073 132 R HN 0.563 nan 8.270 nan 0.000 0.464 133 R N 2.043 122.574 120.500 0.051 0.000 2.561 133 R HA 0.408 4.721 4.340 -0.045 0.000 0.297 133 R C -2.146 174.151 176.300 -0.006 0.000 0.969 133 R CA -1.492 54.614 56.100 0.011 0.000 0.879 133 R CB 0.614 30.925 30.300 0.018 0.000 1.178 133 R HN 0.486 nan 8.270 nan 0.000 0.445 134 P HA 0.653 nan 4.420 nan 0.000 0.282 134 P C -0.422 176.796 177.300 -0.137 0.000 1.287 134 P CA -0.527 62.520 63.100 -0.088 0.000 0.792 134 P CB 1.171 32.818 31.700 -0.088 0.000 1.163 135 G N -1.344 107.297 108.800 -0.265 0.000 2.677 135 G HA2 0.291 4.224 3.960 -0.045 0.000 0.283 135 G HA3 0.291 4.224 3.960 -0.045 0.000 0.283 135 G C -0.786 173.743 174.900 -0.618 0.000 1.221 135 G CA -0.333 44.565 45.100 -0.336 0.000 0.851 135 G HN 0.558 nan 8.290 nan 0.000 0.504 136 H N -1.796 117.146 119.070 -0.213 0.000 2.893 136 H HA 0.548 5.073 4.556 -0.052 0.000 0.270 136 H C 0.145 175.304 175.328 -0.283 0.000 1.095 136 H CA -0.106 55.825 56.048 -0.193 0.000 1.186 136 H CB 1.208 30.961 29.762 -0.015 0.000 1.562 136 H HN 0.214 nan 8.280 nan 0.000 0.536 137 V N 1.028 120.747 119.914 -0.325 0.000 2.628 137 V HA 0.257 4.350 4.120 -0.045 0.000 0.306 137 V C -0.912 174.875 176.094 -0.511 0.000 1.045 137 V CA -0.744 61.429 62.300 -0.212 0.000 0.905 137 V CB 1.662 33.461 31.823 -0.040 0.000 0.997 137 V HN 0.137 nan 8.190 nan 0.000 0.436 138 F N 4.985 124.979 119.950 0.073 0.000 2.359 138 F HA 0.468 4.962 4.527 -0.055 0.000 0.370 138 F C -2.278 173.572 175.800 0.084 0.000 1.077 138 F CA -2.459 55.601 58.000 0.100 0.000 1.136 138 F CB 1.244 40.346 39.000 0.170 0.000 1.387 138 F HN 0.303 nan 8.300 nan 0.000 0.468 139 P HA 0.213 nan 4.420 nan 0.000 0.271 139 P C -0.751 176.596 177.300 0.078 0.000 1.218 139 P CA -0.012 63.116 63.100 0.047 0.000 0.780 139 P CB 0.895 32.565 31.700 -0.051 0.000 0.901 140 L N 2.272 123.506 121.223 0.018 0.000 2.381 140 L HA 0.498 4.811 4.340 -0.045 0.000 0.274 140 L C 0.573 177.417 176.870 -0.044 0.000 0.988 140 L CA -0.832 53.981 54.840 -0.044 0.000 0.824 140 L CB 2.236 44.237 42.059 -0.097 0.000 1.263 140 L HN 0.258 nan 8.230 nan 0.000 0.410 141 R N 2.656 123.125 120.500 -0.051 0.000 2.242 141 R HA 0.542 4.855 4.340 -0.045 0.000 0.334 141 R C -0.076 176.197 176.300 -0.046 0.000 1.071 141 R CA -0.255 55.821 56.100 -0.041 0.000 0.922 141 R CB 0.905 31.186 30.300 -0.032 0.000 1.023 141 R HN 0.766 nan 8.270 nan 0.000 0.458 142 A N 3.992 126.790 122.820 -0.037 0.000 2.407 142 A HA 0.233 4.527 4.320 -0.045 0.000 0.248 142 A C 0.304 177.867 177.584 -0.034 0.000 1.082 142 A CA -0.538 51.477 52.037 -0.037 0.000 0.785 142 A CB 0.493 19.476 19.000 -0.028 0.000 1.020 142 A HN 0.703 nan 8.150 nan 0.000 0.489 143 V N -0.047 119.845 119.914 -0.036 0.000 2.924 143 V HA 0.481 4.574 4.120 -0.045 0.000 0.305 143 V C 1.337 177.415 176.094 -0.027 0.000 1.073 143 V CA 0.173 62.454 62.300 -0.031 0.000 1.098 143 V CB 0.222 32.026 31.823 -0.033 0.000 1.000 143 V HN 1.403 nan 8.190 nan 0.000 0.484 144 A N 3.299 126.106 122.820 -0.023 0.000 1.978 144 A HA 0.031 4.324 4.320 -0.045 0.000 0.220 144 A C 2.075 179.647 177.584 -0.019 0.000 1.170 144 A CA 1.904 53.930 52.037 -0.019 0.000 0.636 144 A CB -1.227 17.764 19.000 -0.016 0.000 0.810 144 A HN 1.549 nan 8.150 nan 0.000 0.448 145 G N -1.444 107.343 108.800 -0.022 0.000 2.679 145 G HA2 0.394 4.328 3.960 -0.045 0.000 0.212 145 G HA3 0.394 4.328 3.960 -0.045 0.000 0.212 145 G C 1.092 175.977 174.900 -0.025 0.000 1.137 145 G CA 0.654 45.741 45.100 -0.022 0.000 0.787 145 G HN 1.599 nan 8.290 nan 0.000 0.534 146 G N -0.710 108.073 108.800 -0.028 0.000 2.697 146 G HA2 -0.171 3.762 3.960 -0.045 0.000 0.240 146 G HA3 -0.171 3.762 3.960 -0.045 0.000 0.240 146 G C 1.180 176.056 174.900 -0.039 0.000 1.346 146 G CA 1.029 46.110 45.100 -0.032 0.000 0.887 146 G HN 1.191 nan 8.290 nan 0.000 0.569 147 V N -2.082 117.805 119.914 -0.044 0.000 2.568 147 V HA -0.109 3.984 4.120 -0.045 0.000 0.253 147 V C 2.604 178.669 176.094 -0.049 0.000 1.072 147 V CA 2.730 64.997 62.300 -0.054 0.000 1.084 147 V CB -0.759 31.027 31.823 -0.062 0.000 0.676 147 V HN 0.689 nan 8.190 nan 0.000 0.469 148 R N 0.734 121.212 120.500 -0.038 0.000 2.148 148 R HA 0.147 4.460 4.340 -0.045 0.000 0.223 148 R C 2.401 178.681 176.300 -0.034 0.000 1.088 148 R CA 1.286 57.366 56.100 -0.034 0.000 0.985 148 R CB -0.405 29.879 30.300 -0.027 0.000 0.880 148 R HN 0.636 nan 8.270 nan 0.000 0.451 149 A N 0.648 123.448 122.820 -0.034 0.000 1.943 149 A HA 0.023 4.316 4.320 -0.045 0.000 0.213 149 A C 1.059 178.621 177.584 -0.037 0.000 1.181 149 A CA 0.392 52.409 52.037 -0.032 0.000 0.653 149 A CB 0.218 19.201 19.000 -0.029 0.000 0.833 149 A HN 0.110 nan 8.150 nan 0.000 0.451 150 R N -0.077 120.396 120.500 -0.045 0.000 2.518 150 R HA 0.338 4.651 4.340 -0.045 0.000 0.296 150 R C -1.088 175.170 176.300 -0.069 0.000 1.080 150 R CA -0.506 55.562 56.100 -0.053 0.000 0.922 150 R CB 0.773 31.043 30.300 -0.050 0.000 1.184 150 R HN 0.271 nan 8.270 nan 0.000 0.445 151 R N 2.380 122.832 120.500 -0.079 0.000 4.609 151 R HA 0.187 4.501 4.340 -0.045 0.000 0.235 151 R C 0.309 176.515 176.300 -0.157 0.000 1.836 151 R CA -0.008 56.028 56.100 -0.107 0.000 1.564 151 R CB 0.841 31.083 30.300 -0.096 0.000 1.382 151 R HN 0.534 nan 8.270 nan 0.000 0.776 152 G N -1.477 107.234 108.800 -0.148 0.000 2.537 152 G HA2 0.164 4.097 3.960 -0.045 0.000 0.323 152 G HA3 0.164 4.097 3.960 -0.045 0.000 0.323 152 G C -0.103 174.681 174.900 -0.193 0.000 1.207 152 G CA -0.645 44.341 45.100 -0.191 0.000 0.976 152 G HN 0.338 nan 8.290 nan 0.000 0.487 153 H N -0.677 118.368 119.070 -0.042 0.000 2.456 153 H HA -0.045 4.490 4.556 -0.035 0.000 0.296 153 H C 2.671 177.979 175.328 -0.032 0.000 1.079 153 H CA 1.923 57.952 56.048 -0.032 0.000 1.322 153 H CB 0.231 29.983 29.762 -0.016 0.000 1.388 153 H HN 0.441 nan 8.280 nan 0.000 0.538 154 T N 0.574 115.162 114.554 0.056 0.000 2.674 154 T HA -0.156 4.167 4.350 -0.045 0.000 0.265 154 T C 1.751 176.445 174.700 -0.009 0.000 1.039 154 T CA 1.652 63.758 62.100 0.010 0.000 1.150 154 T CB -0.148 68.696 68.868 -0.039 0.000 0.864 154 T HN 0.357 nan 8.240 nan 0.000 0.427 155 E N 1.264 121.444 120.200 -0.034 0.000 2.110 155 E HA 0.054 4.377 4.350 -0.045 0.000 0.193 155 E C 2.329 178.897 176.600 -0.053 0.000 0.988 155 E CA 1.010 57.383 56.400 -0.045 0.000 0.804 155 E CB -0.572 29.095 29.700 -0.056 0.000 0.745 155 E HN 0.493 nan 8.360 nan 0.000 0.458 156 A N 0.539 123.326 122.820 -0.055 0.000 1.933 156 A HA -0.081 4.213 4.320 -0.045 0.000 0.218 156 A C 2.422 179.949 177.584 -0.095 0.000 1.175 156 A CA 1.796 53.789 52.037 -0.074 0.000 0.628 156 A CB -1.179 17.787 19.000 -0.056 0.000 0.814 156 A HN 0.356 nan 8.150 nan 0.000 0.444 157 G N -0.655 108.124 108.800 -0.035 0.000 2.404 157 G HA2 -0.098 3.835 3.960 -0.045 0.000 0.215 157 G HA3 -0.098 3.835 3.960 -0.045 0.000 0.215 157 G C 1.502 176.369 174.900 -0.055 0.000 1.174 157 G CA 1.207 46.291 45.100 -0.026 0.000 0.780 157 G HN 0.313 nan 8.290 nan 0.000 0.537 158 V N 0.598 120.496 119.914 -0.027 0.000 2.427 158 V HA -0.121 3.972 4.120 -0.045 0.000 0.248 158 V C 2.625 178.685 176.094 -0.055 0.000 1.051 158 V CA 2.196 64.485 62.300 -0.019 0.000 1.048 158 V CB -0.226 31.590 31.823 -0.012 0.000 0.666 158 V HN 0.437 nan 8.190 nan 0.000 0.456 159 E N 0.238 120.386 120.200 -0.086 0.000 2.077 159 E HA -0.188 4.135 4.350 -0.045 0.000 0.193 159 E C 2.098 178.601 176.600 -0.162 0.000 0.989 159 E CA 1.290 57.632 56.400 -0.096 0.000 0.800 159 E CB -0.273 29.373 29.700 -0.090 0.000 0.746 159 E HN 0.535 nan 8.360 nan 0.000 0.452 160 L N -0.424 120.608 121.223 -0.319 0.000 2.046 160 L HA -0.254 4.059 4.340 -0.045 0.000 0.208 160 L C 2.503 179.131 176.870 -0.402 0.000 1.077 160 L CA 1.016 55.494 54.840 -0.602 0.000 0.747 160 L CB -0.348 40.905 42.059 -1.344 0.000 0.896 160 L HN 0.366 nan 8.230 nan 0.000 0.432 161 C N -0.767 118.447 119.300 -0.143 0.000 2.413 161 C HA -0.190 4.243 4.460 -0.045 0.000 0.276 161 C C 3.001 178.040 174.990 0.082 0.000 1.248 161 C CA 0.963 60.083 59.018 0.170 0.000 1.742 161 C CB -0.970 26.869 27.740 0.165 0.000 2.017 161 C HN 0.487 nan 8.230 nan 0.000 0.481 162 R N 0.624 121.134 120.500 0.016 0.000 2.073 162 R HA -0.104 4.209 4.340 -0.045 0.000 0.234 162 R C 2.089 178.402 176.300 0.023 0.000 1.134 162 R CA 1.542 57.653 56.100 0.018 0.000 0.952 162 R CB -0.404 29.898 30.300 0.003 0.000 0.850 162 R HN 0.489 nan 8.270 nan 0.000 0.433 163 L N 0.185 121.406 121.223 -0.003 0.000 2.131 163 L HA -0.100 4.213 4.340 -0.045 0.000 0.210 163 L C 2.291 179.184 176.870 0.039 0.000 1.092 163 L CA 1.238 56.086 54.840 0.013 0.000 0.759 163 L CB -0.271 41.767 42.059 -0.035 0.000 0.903 163 L HN 0.330 nan 8.230 nan 0.000 0.435 164 A N -0.743 122.119 122.820 0.070 0.000 2.308 164 A HA 0.363 4.656 4.320 -0.045 0.000 0.217 164 A C 1.622 179.267 177.584 0.103 0.000 1.216 164 A CA 0.533 52.646 52.037 0.126 0.000 0.864 164 A CB -0.222 18.950 19.000 0.287 0.000 0.902 164 A HN 0.450 nan 8.150 nan 0.000 0.499 165 G N 0.064 108.912 108.800 0.080 0.000 2.221 165 G HA2 -0.239 3.695 3.960 -0.045 0.000 0.265 165 G HA3 -0.239 3.695 3.960 -0.045 0.000 0.265 165 G C 0.078 175.016 174.900 0.064 0.000 1.041 165 G CA 0.604 45.740 45.100 0.060 0.000 0.807 165 G HN 0.420 nan 8.290 nan 0.000 0.502 166 K N -0.389 120.067 120.400 0.093 0.000 2.177 166 K HA 0.532 4.825 4.320 -0.045 0.000 0.238 166 K C 0.982 177.624 176.600 0.069 0.000 1.015 166 K CA -1.016 55.320 56.287 0.082 0.000 0.922 166 K CB 0.553 33.132 32.500 0.131 0.000 1.127 166 K HN 0.138 nan 8.250 nan 0.000 0.469 167 R N 1.728 122.258 120.500 0.051 0.000 2.756 167 R HA 0.034 4.347 4.340 -0.045 0.000 0.264 167 R C -1.845 174.492 176.300 0.061 0.000 1.026 167 R CA -1.234 54.894 56.100 0.046 0.000 1.121 167 R CB -0.437 29.884 30.300 0.035 0.000 0.999 167 R HN 0.369 nan 8.270 nan 0.000 0.449 168 P HA 0.090 nan 4.420 nan 0.000 0.226 168 P C -0.778 176.547 177.300 0.042 0.000 1.758 168 P CA 0.151 63.277 63.100 0.044 0.000 0.896 168 P CB 0.249 31.965 31.700 0.026 0.000 1.784 169 V N 0.022 119.972 119.914 0.059 0.000 2.668 169 V HA 0.682 4.776 4.120 -0.045 0.000 0.304 169 V C 0.065 176.214 176.094 0.090 0.000 1.071 169 V CA -0.870 61.461 62.300 0.052 0.000 0.894 169 V CB 1.862 33.703 31.823 0.029 0.000 1.008 169 V HN 0.265 nan 8.190 nan 0.000 0.425 170 A N 4.084 126.968 122.820 0.106 0.000 2.347 170 A HA 1.025 5.318 4.320 -0.045 0.000 0.301 170 A C -1.002 176.653 177.584 0.118 0.000 1.163 170 A CA -0.773 51.363 52.037 0.165 0.000 0.860 170 A CB 2.061 21.198 19.000 0.229 0.000 1.367 170 A HN 0.850 nan 8.150 nan 0.000 0.461 171 V N 0.784 120.784 119.914 0.143 0.000 2.638 171 V HA 0.596 4.689 4.120 -0.045 0.000 0.306 171 V C -0.561 175.637 176.094 0.173 0.000 1.052 171 V CA -0.212 62.169 62.300 0.134 0.000 0.885 171 V CB 1.122 33.016 31.823 0.119 0.000 0.999 171 V HN 0.927 nan 8.190 nan 0.000 0.424 172 I N 0.920 121.575 120.570 0.142 0.000 2.865 172 I HA 0.988 5.131 4.170 -0.045 0.000 0.302 172 I C -0.670 175.493 176.117 0.077 0.000 1.140 172 I CA -0.443 60.927 61.300 0.117 0.000 1.021 172 I CB 2.538 40.587 38.000 0.083 0.000 1.233 172 I HN 0.589 nan 8.210 nan 0.000 0.427 173 S N 2.241 117.955 115.700 0.022 0.000 2.552 173 S HA 0.418 4.862 4.470 -0.045 0.000 0.272 173 S C -1.435 173.104 174.600 -0.103 0.000 1.150 173 S CA -0.582 57.606 58.200 -0.020 0.000 0.849 173 S CB 1.775 64.980 63.200 0.009 0.000 1.113 173 S HN 0.766 nan 8.310 nan 0.000 0.458 174 E N 1.896 122.022 120.200 -0.123 0.000 2.354 174 E HA 0.379 4.702 4.350 -0.045 0.000 0.269 174 E C -0.540 175.956 176.600 -0.173 0.000 1.036 174 E CA 0.016 56.315 56.400 -0.168 0.000 0.876 174 E CB 0.490 30.114 29.700 -0.127 0.000 1.009 174 E HN 0.490 nan 8.360 nan 0.000 0.416 175 I N 3.651 124.086 120.570 -0.225 0.000 2.337 175 I HA 0.089 4.233 4.170 -0.045 0.000 0.291 175 I C 0.130 176.117 176.117 -0.217 0.000 1.046 175 I CA -0.713 60.403 61.300 -0.308 0.000 1.324 175 I CB 0.190 37.874 38.000 -0.526 0.000 1.409 175 I HN 0.299 nan 8.210 nan 0.000 0.494 176 V N 2.450 122.264 119.914 -0.167 0.000 3.134 176 V HA 0.467 4.560 4.120 -0.045 0.000 0.313 176 V C -0.189 175.860 176.094 -0.074 0.000 1.069 176 V CA -0.711 61.528 62.300 -0.102 0.000 1.048 176 V CB 1.816 33.593 31.823 -0.077 0.000 1.119 176 V HN 0.651 nan 8.190 nan 0.000 0.461 177 D N 0.814 121.192 120.400 -0.038 0.000 2.443 177 D HA 0.291 4.904 4.640 -0.045 0.000 0.221 177 D C 0.142 176.441 176.300 -0.001 0.000 1.097 177 D CA -0.295 53.702 54.000 -0.004 0.000 0.865 177 D CB 1.100 41.903 40.800 0.004 0.000 1.034 177 D HN 0.692 nan 8.370 nan 0.000 0.511 178 D N 2.501 122.907 120.400 0.010 0.000 2.378 178 D HA 0.228 4.842 4.640 -0.045 0.000 0.227 178 D C 1.432 177.736 176.300 0.007 0.000 1.012 178 D CA 0.574 54.573 54.000 -0.002 0.000 0.905 178 D CB -0.013 40.774 40.800 -0.022 0.000 0.895 178 D HN 0.623 nan 8.370 nan 0.000 0.532 179 G N 0.021 108.832 108.800 0.018 0.000 2.598 179 G HA2 -0.264 3.669 3.960 -0.045 0.000 0.244 179 G HA3 -0.264 3.669 3.960 -0.045 0.000 0.244 179 G C -0.615 174.298 174.900 0.023 0.000 1.302 179 G CA -0.646 44.465 45.100 0.017 0.000 0.903 179 G HN 0.249 nan 8.290 nan 0.000 0.575 180 Q N -0.078 119.732 119.800 0.018 0.000 2.345 180 Q HA 0.585 4.899 4.340 -0.045 0.000 0.268 180 Q C 0.204 176.212 176.000 0.013 0.000 1.054 180 Q CA -0.503 55.311 55.803 0.019 0.000 0.835 180 Q CB 1.969 30.718 28.738 0.018 0.000 1.339 180 Q HN 0.790 nan 8.270 nan 0.000 0.447 181 E N 0.864 121.073 120.200 0.015 0.000 2.413 181 E HA 0.139 4.462 4.350 -0.045 0.000 0.263 181 E C -1.078 175.527 176.600 0.008 0.000 1.015 181 E CA -0.119 56.286 56.400 0.010 0.000 0.916 181 E CB 0.617 30.324 29.700 0.011 0.000 0.947 181 E HN 0.340 nan 8.360 nan 0.000 0.440 182 V N 4.551 124.468 119.914 0.005 0.000 2.313 182 V HA 0.077 4.170 4.120 -0.045 0.000 0.278 182 V C -0.221 175.875 176.094 0.004 0.000 1.017 182 V CA -0.746 61.557 62.300 0.005 0.000 0.823 182 V CB 1.005 32.830 31.823 0.003 0.000 1.010 182 V HN 0.778 nan 8.190 nan 0.000 0.443 183 E N 4.060 124.263 120.200 0.005 0.000 2.652 183 E HA 0.259 4.582 4.350 -0.045 0.000 0.255 183 E C 1.339 177.941 176.600 0.003 0.000 0.952 183 E CA 1.452 57.855 56.400 0.005 0.000 0.947 183 E CB 0.239 29.942 29.700 0.005 0.000 0.912 183 E HN 1.036 nan 8.360 nan 0.000 0.489 184 G N 4.482 113.284 108.800 0.003 0.000 2.175 184 G HA2 -0.289 3.644 3.960 -0.045 0.000 0.265 184 G HA3 -0.289 3.644 3.960 -0.045 0.000 0.265 184 G C -0.045 174.855 174.900 0.001 0.000 0.979 184 G CA 0.577 45.678 45.100 0.002 0.000 0.663 184 G HN 0.495 nan 8.290 nan 0.000 0.533 185 R N -0.648 119.852 120.500 0.001 0.000 2.750 185 R HA 0.677 4.990 4.340 -0.045 0.000 0.281 185 R C 0.138 176.437 176.300 -0.001 0.000 0.972 185 R CA -0.282 55.818 56.100 0.000 0.000 0.912 185 R CB 1.680 31.980 30.300 0.000 0.000 1.187 185 R HN 0.560 nan 8.270 nan 0.000 0.464 186 A N 2.090 124.909 122.820 -0.002 0.000 3.074 186 A HA 0.360 4.653 4.320 -0.045 0.000 0.251 186 A C 0.285 177.867 177.584 -0.004 0.000 1.695 186 A CA -0.293 51.742 52.037 -0.003 0.000 1.343 186 A CB -0.699 18.299 19.000 -0.004 0.000 1.078 186 A HN 0.432 nan 8.150 nan 0.000 0.644 187 V N -3.014 116.898 119.914 -0.003 0.000 3.188 187 V HA 0.771 4.864 4.120 -0.045 0.000 0.305 187 V C -1.043 175.049 176.094 -0.003 0.000 1.232 187 V CA -1.416 60.882 62.300 -0.004 0.000 1.043 187 V CB 1.932 33.754 31.823 -0.002 0.000 1.068 187 V HN 0.363 nan 8.190 nan 0.000 0.439 188 R N 1.286 121.784 120.500 -0.003 0.000 2.621 188 R HA 0.834 5.147 4.340 -0.045 0.000 0.292 188 R C -0.381 175.920 176.300 0.001 0.000 0.969 188 R CA -0.297 55.803 56.100 -0.001 0.000 0.887 188 R CB 2.218 32.517 30.300 -0.003 0.000 1.180 188 R HN 1.191 nan 8.270 nan 0.000 0.450 189 A N 1.391 124.214 122.820 0.004 0.000 2.331 189 A HA 0.534 4.827 4.320 -0.045 0.000 0.283 189 A C 0.655 178.242 177.584 0.006 0.000 1.142 189 A CA 0.343 52.383 52.037 0.004 0.000 0.812 189 A CB 0.470 19.473 19.000 0.006 0.000 1.074 189 A HN 1.063 nan 8.150 nan 0.000 0.497 190 A N 1.829 124.652 122.820 0.005 0.000 2.687 190 A HA -0.071 4.222 4.320 -0.045 0.000 0.299 190 A C -1.587 176.000 177.584 0.005 0.000 1.497 190 A CA 0.577 52.617 52.037 0.006 0.000 0.751 190 A CB -2.194 16.811 19.000 0.009 0.000 1.048 190 A HN 0.743 nan 8.150 nan 0.000 0.464 191 P HA 0.669 nan 4.420 nan 0.000 0.277 191 P C 0.765 178.064 177.300 -0.003 0.000 1.271 191 P CA 0.720 63.819 63.100 -0.001 0.000 0.795 191 P CB 1.462 33.158 31.700 -0.007 0.000 1.101 192 G N -0.560 108.235 108.800 -0.007 0.000 2.435 192 G HA2 0.447 4.380 3.960 -0.045 0.000 0.228 192 G HA3 0.447 4.380 3.960 -0.045 0.000 0.228 192 G C -1.598 173.291 174.900 -0.018 0.000 1.198 192 G CA -0.538 44.556 45.100 -0.009 0.000 0.948 192 G HN 0.382 nan 8.290 nan 0.000 0.487 193 M N 0.356 119.946 119.600 -0.017 0.000 2.456 193 M HA 0.578 5.031 4.480 -0.045 0.000 0.324 193 M C -0.707 175.578 176.300 -0.025 0.000 1.124 193 M CA -0.985 54.298 55.300 -0.029 0.000 0.959 193 M CB 1.400 33.986 32.600 -0.024 0.000 1.692 193 M HN 0.407 nan 8.290 nan 0.000 0.444 194 L N 4.091 125.285 121.223 -0.048 0.000 2.416 194 L HA 0.303 4.616 4.340 -0.045 0.000 0.272 194 L C 0.173 177.039 176.870 -0.007 0.000 1.161 194 L CA 0.732 55.552 54.840 -0.033 0.000 0.845 194 L CB 0.134 42.139 42.059 -0.089 0.000 1.119 194 L HN 0.537 nan 8.230 nan 0.000 0.464 195 R N 2.745 123.257 120.500 0.021 0.000 2.854 195 R HA 0.551 4.864 4.340 -0.045 0.000 0.271 195 R C 0.667 177.006 176.300 0.065 0.000 0.994 195 R CA -0.246 55.878 56.100 0.041 0.000 0.945 195 R CB 0.877 31.199 30.300 0.036 0.000 1.194 195 R HN 0.791 nan 8.270 nan 0.000 0.476 196 G N 2.097 110.955 108.800 0.096 0.000 2.689 196 G HA2 -0.445 3.488 3.960 -0.045 0.000 0.371 196 G HA3 -0.445 3.488 3.960 -0.045 0.000 0.371 196 G C 0.807 175.768 174.900 0.101 0.000 1.062 196 G CA 1.296 46.476 45.100 0.133 0.000 0.873 196 G HN 0.703 nan 8.290 nan 0.000 0.697 197 D N 0.978 121.407 120.400 0.050 0.000 2.228 197 D HA -0.046 4.567 4.640 -0.045 0.000 0.203 197 D C 2.548 178.866 176.300 0.031 0.000 0.988 197 D CA 1.559 55.564 54.000 0.008 0.000 0.864 197 D CB -0.220 40.575 40.800 -0.008 0.000 0.928 197 D HN 0.670 nan 8.370 nan 0.000 0.469 198 E N -0.526 119.706 120.200 0.053 0.000 2.106 198 E HA -0.104 4.219 4.350 -0.045 0.000 0.192 198 E C 2.341 179.015 176.600 0.122 0.000 0.984 198 E CA 0.627 57.071 56.400 0.074 0.000 0.806 198 E CB -0.127 29.609 29.700 0.061 0.000 0.750 198 E HN 0.292 nan 8.360 nan 0.000 0.458 199 C N -0.072 119.297 119.300 0.115 0.000 2.440 199 C HA -0.046 4.388 4.460 -0.045 0.000 0.278 199 C C 2.617 177.738 174.990 0.219 0.000 1.295 199 C CA 0.167 59.278 59.018 0.155 0.000 1.738 199 C CB -0.655 27.166 27.740 0.135 0.000 1.987 199 C HN 0.239 nan 8.230 nan 0.000 0.492 200 V N 1.604 121.600 119.914 0.136 0.000 2.343 200 V HA -0.197 3.896 4.120 -0.045 0.000 0.247 200 V C 2.756 178.898 176.094 0.080 0.000 1.051 200 V CA 2.232 64.576 62.300 0.073 0.000 1.036 200 V CB -1.252 30.510 31.823 -0.102 0.000 0.654 200 V HN 0.588 nan 8.190 nan 0.000 0.451 201 A N -0.555 122.308 122.820 0.072 0.000 1.933 201 A HA -0.230 4.063 4.320 -0.045 0.000 0.218 201 A C 2.105 179.731 177.584 0.071 0.000 1.175 201 A CA 1.908 53.970 52.037 0.042 0.000 0.628 201 A CB -0.699 18.320 19.000 0.031 0.000 0.814 201 A HN 0.555 nan 8.150 nan 0.000 0.444 202 F N 1.058 121.029 119.950 0.035 0.000 2.102 202 F HA -0.100 4.399 4.527 -0.046 0.000 0.298 202 F C 2.505 178.401 175.800 0.159 0.000 1.105 202 F CA 1.430 59.494 58.000 0.107 0.000 1.239 202 F CB -0.406 38.683 39.000 0.150 0.000 0.991 202 F HN 0.254 nan 8.300 nan 0.000 0.474 203 A N 1.010 124.022 122.820 0.320 0.000 1.883 203 A HA -0.209 4.084 4.320 -0.045 0.000 0.217 203 A C 2.253 179.858 177.584 0.036 0.000 1.186 203 A CA 1.739 53.902 52.037 0.211 0.000 0.624 203 A CB -0.655 18.492 19.000 0.244 0.000 0.822 203 A HN 0.370 nan 8.150 nan 0.000 0.444 204 R N -0.444 120.050 120.500 -0.011 0.000 2.096 204 R HA -0.120 4.194 4.340 -0.045 0.000 0.235 204 R C 2.238 178.429 176.300 -0.182 0.000 1.127 204 R CA 1.577 57.634 56.100 -0.072 0.000 0.968 204 R CB -0.991 29.268 30.300 -0.067 0.000 0.861 204 R HN 0.736 nan 8.270 nan 0.000 0.440 205 R N -0.184 120.118 120.500 -0.331 0.000 2.105 205 R HA -0.155 4.158 4.340 -0.045 0.000 0.239 205 R C 0.955 176.782 176.300 -0.788 0.000 1.135 205 R CA 1.709 57.420 56.100 -0.647 0.000 0.967 205 R CB -0.129 29.620 30.300 -0.919 0.000 0.861 205 R HN 0.292 nan 8.270 nan 0.000 0.442 206 W N -0.533 120.597 121.300 -0.282 0.000 3.239 206 W HA 0.361 5.005 4.660 -0.027 0.000 0.368 206 W C 0.815 177.220 176.519 -0.190 0.000 1.154 206 W CA -0.021 57.154 57.345 -0.283 0.000 1.860 206 W CB 0.760 29.956 29.460 -0.440 0.000 1.094 206 W HN 0.325 nan 8.180 nan 0.000 0.643 207 G N 1.422 110.227 108.800 0.008 0.000 2.176 207 G HA2 -0.302 3.631 3.960 -0.045 0.000 0.252 207 G HA3 -0.302 3.631 3.960 -0.045 0.000 0.252 207 G C -0.216 174.717 174.900 0.056 0.000 1.024 207 G CA -0.073 45.038 45.100 0.018 0.000 0.755 207 G HN 0.228 nan 8.290 nan 0.000 0.507 208 L N -0.685 120.592 121.223 0.089 0.000 2.334 208 L HA 0.620 4.934 4.340 -0.045 0.000 0.270 208 L C 0.539 177.490 176.870 0.135 0.000 1.018 208 L CA -1.375 53.546 54.840 0.135 0.000 0.811 208 L CB 1.107 43.290 42.059 0.207 0.000 1.271 208 L HN -0.158 nan 8.230 nan 0.000 0.443 209 K N 1.164 121.652 120.400 0.148 0.000 2.154 209 K HA 0.530 4.823 4.320 -0.045 0.000 0.264 209 K C -0.744 175.967 176.600 0.185 0.000 1.008 209 K CA -0.397 55.976 56.287 0.143 0.000 0.937 209 K CB 2.238 34.814 32.500 0.126 0.000 1.002 209 K HN 0.329 nan 8.250 nan 0.000 0.469 210 V N 2.077 122.110 119.914 0.199 0.000 2.760 210 V HA 0.630 4.723 4.120 -0.045 0.000 0.309 210 V C -0.960 175.327 176.094 0.321 0.000 1.077 210 V CA -0.466 61.994 62.300 0.267 0.000 0.910 210 V CB 1.401 33.402 31.823 0.296 0.000 1.008 210 V HN 1.081 nan 8.190 nan 0.000 0.424 211 C N 2.581 122.013 119.300 0.220 0.000 3.314 211 C HA 0.945 5.378 4.460 -0.045 0.000 0.344 211 C C -0.075 174.753 174.990 -0.271 0.000 1.461 211 C CA 0.075 59.099 59.018 0.010 0.000 1.249 211 C CB 1.158 28.895 27.740 -0.006 0.000 1.632 211 C HN 1.211 nan 8.230 nan 0.000 0.452 212 T N -1.324 112.941 114.554 -0.482 0.000 2.925 212 T HA 0.585 4.908 4.350 -0.045 0.000 0.285 212 T C 0.803 175.368 174.700 -0.225 0.000 1.021 212 T CA -0.707 61.140 62.100 -0.421 0.000 1.042 212 T CB 1.035 69.557 68.868 -0.577 0.000 1.037 212 T HN 0.664 nan 8.240 nan 0.000 0.481 213 I N 0.602 121.063 120.570 -0.181 0.000 2.394 213 I HA -0.103 4.040 4.170 -0.045 0.000 0.251 213 I C 2.756 178.797 176.117 -0.126 0.000 1.136 213 I CA 1.348 62.559 61.300 -0.148 0.000 1.425 213 I CB -0.285 37.610 38.000 -0.174 0.000 1.079 213 I HN 0.902 nan 8.210 nan 0.000 0.425 214 E N 1.345 121.464 120.200 -0.136 0.000 2.058 214 E HA -0.279 4.044 4.350 -0.045 0.000 0.194 214 E C 1.548 178.098 176.600 -0.082 0.000 0.997 214 E CA 1.797 58.136 56.400 -0.102 0.000 0.801 214 E CB 0.082 29.719 29.700 -0.104 0.000 0.746 214 E HN 0.400 nan 8.360 nan 0.000 0.450 215 D N 0.181 120.516 120.400 -0.109 0.000 2.178 215 D HA -0.157 4.456 4.640 -0.045 0.000 0.202 215 D C 1.904 178.188 176.300 -0.026 0.000 0.974 215 D CA 0.855 54.819 54.000 -0.061 0.000 0.841 215 D CB -0.241 40.514 40.800 -0.075 0.000 0.953 215 D HN 0.294 nan 8.370 nan 0.000 0.478 216 M N 0.066 119.631 119.600 -0.058 0.000 2.117 216 M HA -0.128 4.325 4.480 -0.045 0.000 0.262 216 M C 1.911 178.218 176.300 0.011 0.000 1.065 216 M CA 1.214 56.491 55.300 -0.038 0.000 1.114 216 M CB 0.051 32.602 32.600 -0.082 0.000 1.361 216 M HN -0.064 nan 8.290 nan 0.000 0.408 217 I N 0.171 120.729 120.570 -0.020 0.000 2.226 217 I HA -0.252 3.891 4.170 -0.045 0.000 0.245 217 I C 2.606 178.727 176.117 0.006 0.000 1.100 217 I CA 1.220 62.512 61.300 -0.013 0.000 1.374 217 I CB -0.645 37.333 38.000 -0.036 0.000 1.057 217 I HN 0.359 nan 8.210 nan 0.000 0.413 218 A N 0.070 122.895 122.820 0.008 0.000 1.940 218 A HA -0.318 3.976 4.320 -0.045 0.000 0.219 218 A C 2.166 179.768 177.584 0.030 0.000 1.176 218 A CA 2.204 54.248 52.037 0.012 0.000 0.631 218 A CB -1.028 17.979 19.000 0.011 0.000 0.814 218 A HN 0.551 nan 8.150 nan 0.000 0.446 219 H N -0.453 118.598 119.070 -0.031 0.000 2.293 219 H HA -0.092 4.438 4.556 -0.044 0.000 0.300 219 H C 1.853 177.166 175.328 -0.026 0.000 1.082 219 H CA 2.183 58.216 56.048 -0.025 0.000 1.308 219 H CB -0.198 29.548 29.762 -0.028 0.000 1.375 219 H HN 0.119 nan 8.280 nan 0.000 0.495 220 V N 0.942 120.900 119.914 0.073 0.000 2.407 220 V HA -0.232 3.861 4.120 -0.045 0.000 0.248 220 V C 2.088 178.149 176.094 -0.055 0.000 1.055 220 V CA 2.233 64.535 62.300 0.005 0.000 1.049 220 V CB -0.483 31.359 31.823 0.032 0.000 0.662 220 V HN 0.541 nan 8.190 nan 0.000 0.455 221 E N -0.203 119.971 120.200 -0.043 0.000 2.265 221 E HA -0.237 4.086 4.350 -0.045 0.000 0.196 221 E C 2.192 178.751 176.600 -0.068 0.000 0.996 221 E CA 0.896 57.268 56.400 -0.046 0.000 0.832 221 E CB -0.135 29.546 29.700 -0.032 0.000 0.756 221 E HN 0.596 nan 8.360 nan 0.000 0.491 222 K N -0.251 120.082 120.400 -0.111 0.000 2.147 222 K HA -0.090 4.203 4.320 -0.045 0.000 0.205 222 K C 1.897 178.435 176.600 -0.103 0.000 1.049 222 K CA 1.357 57.573 56.287 -0.119 0.000 0.936 222 K CB 0.078 32.469 32.500 -0.181 0.000 0.722 222 K HN 0.012 nan 8.250 nan 0.000 0.446 223 T N -0.085 114.403 114.554 -0.111 0.000 3.042 223 T HA 0.028 4.351 4.350 -0.045 0.000 0.245 223 T C 1.090 175.760 174.700 -0.050 0.000 1.029 223 T CA 0.687 62.741 62.100 -0.077 0.000 1.120 223 T CB 0.216 69.036 68.868 -0.080 0.000 0.917 223 T HN 0.037 nan 8.240 nan 0.000 0.467 224 E N 0.322 120.494 120.200 -0.046 0.000 2.476 224 E HA 0.415 4.738 4.350 -0.045 0.000 0.199 224 E C 0.876 177.458 176.600 -0.029 0.000 1.021 224 E CA 0.233 56.614 56.400 -0.032 0.000 0.907 224 E CB 0.409 30.092 29.700 -0.027 0.000 0.974 224 E HN 0.495 nan 8.360 nan 0.000 0.489 225 G N 1.129 109.910 108.800 -0.032 0.000 2.860 225 G HA2 -0.285 3.648 3.960 -0.045 0.000 0.553 225 G HA3 -0.285 3.648 3.960 -0.045 0.000 0.553 225 G C -0.699 174.187 174.900 -0.025 0.000 1.439 225 G CA -0.514 44.570 45.100 -0.027 0.000 0.879 225 G HN 0.096 nan 8.290 nan 0.000 0.545 226 K N 0.232 120.619 120.400 -0.021 0.000 2.339 226 K HA 0.345 4.639 4.320 -0.045 0.000 0.286 226 K C 0.977 177.566 176.600 -0.019 0.000 1.050 226 K CA -0.764 55.511 56.287 -0.020 0.000 0.956 226 K CB 1.296 33.785 32.500 -0.018 0.000 0.990 226 K HN 0.435 nan 8.250 nan 0.000 0.475 227 L N 0.000 121.211 121.223 -0.020 0.000 2.949 227 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 227 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 227 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502