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 2xcb_1_A DATA FIRST_RESID 27 DATA SEQUENCE MLRGLSEDTL EQLYALGFNQ YQAGKWDDAQ KIFQALCMLD HYDARYFLGL DATA SEQUENCE GACRQSLGLY EQALQSYSYG ALMDINEPRF PFHAAECHLQ LGDLDGAESG DATA SEQUENCE FYSARALAAA QPAHEALAAR AGAMLEAVTA RKD 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.299 176.300 -0.001 0.000 1.140 27 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 27 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 28 L N 1.837 123.058 121.223 -0.003 0.000 2.592 28 L HA 0.254 4.589 4.340 -0.008 0.000 0.227 28 L C 1.530 178.401 176.870 0.001 0.000 1.127 28 L CA -0.123 54.715 54.840 -0.004 0.000 0.884 28 L CB 0.026 42.077 42.059 -0.012 0.000 1.065 28 L HN 0.659 nan 8.230 nan 0.000 0.457 29 R N 0.563 121.067 120.500 0.005 0.000 2.583 29 R HA 0.237 4.572 4.340 -0.008 0.000 0.274 29 R C 0.854 177.159 176.300 0.009 0.000 0.998 29 R CA 0.682 56.787 56.100 0.008 0.000 1.081 29 R CB -0.317 29.989 30.300 0.010 0.000 0.940 29 R HN 0.171 nan 8.270 nan 0.000 0.413 30 G N 1.927 110.734 108.800 0.012 0.000 2.159 30 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.227 30 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.227 30 G C 0.115 175.025 174.900 0.017 0.000 0.986 30 G CA -0.208 44.901 45.100 0.014 0.000 0.651 30 G HN 0.488 nan 8.290 nan 0.000 0.523 31 L N 1.945 123.179 121.223 0.018 0.000 2.483 31 L HA 0.408 4.743 4.340 -0.008 0.000 0.276 31 L C 1.682 178.570 176.870 0.030 0.000 1.213 31 L CA 0.265 55.117 54.840 0.020 0.000 0.843 31 L CB 0.650 42.718 42.059 0.016 0.000 1.107 31 L HN 0.499 nan 8.230 nan 0.000 0.487 32 S N 0.495 116.212 115.700 0.029 0.000 2.589 32 S HA 0.024 4.490 4.470 -0.008 0.000 0.265 32 S C 0.801 175.430 174.600 0.048 0.000 1.342 32 S CA -0.557 57.663 58.200 0.034 0.000 1.005 32 S CB 1.287 64.504 63.200 0.028 0.000 0.909 32 S HN 0.651 nan 8.310 nan 0.000 0.555 33 E N 0.690 120.922 120.200 0.053 0.000 2.110 33 E HA -0.140 4.206 4.350 -0.008 0.000 0.193 33 E C 1.469 178.109 176.600 0.067 0.000 0.988 33 E CA 1.737 58.178 56.400 0.069 0.000 0.804 33 E CB -0.512 29.224 29.700 0.059 0.000 0.745 33 E HN 0.894 nan 8.360 nan 0.000 0.458 34 D N -1.725 118.705 120.400 0.050 0.000 2.144 34 D HA -0.112 4.524 4.640 -0.008 0.000 0.200 34 D C 1.577 177.906 176.300 0.049 0.000 0.978 34 D CA 1.731 55.759 54.000 0.047 0.000 0.833 34 D CB -0.002 40.818 40.800 0.034 0.000 0.961 34 D HN 0.131 nan 8.370 nan 0.000 0.470 35 T N 0.028 114.607 114.554 0.042 0.000 2.737 35 T HA -0.063 4.283 4.350 -0.008 0.000 0.265 35 T C 2.016 176.741 174.700 0.043 0.000 1.038 35 T CA 0.765 62.885 62.100 0.034 0.000 1.144 35 T CB -0.301 68.580 68.868 0.021 0.000 0.866 35 T HN 0.149 nan 8.240 nan 0.000 0.434 36 L N 0.896 122.155 121.223 0.059 0.000 2.043 36 L HA -0.180 4.156 4.340 -0.008 0.000 0.212 36 L C 2.811 179.764 176.870 0.137 0.000 1.075 36 L CA 1.367 56.257 54.840 0.083 0.000 0.752 36 L CB -0.553 41.588 42.059 0.137 0.000 0.891 36 L HN 0.191 nan 8.230 nan 0.000 0.432 37 E N 0.334 120.620 120.200 0.145 0.000 2.077 37 E HA -0.236 4.109 4.350 -0.008 0.000 0.193 37 E C 2.206 178.904 176.600 0.165 0.000 0.989 37 E CA 1.505 58.010 56.400 0.175 0.000 0.800 37 E CB -0.086 29.684 29.700 0.116 0.000 0.746 37 E HN 0.463 nan 8.360 nan 0.000 0.452 38 Q N -0.823 119.034 119.800 0.096 0.000 2.167 38 Q HA -0.092 4.244 4.340 -0.008 0.000 0.202 38 Q C 1.910 177.935 176.000 0.041 0.000 0.970 38 Q CA 0.778 56.619 55.803 0.063 0.000 0.855 38 Q CB -0.040 28.719 28.738 0.035 0.000 0.911 38 Q HN 0.203 nan 8.270 nan 0.000 0.438 39 L N -0.446 120.796 121.223 0.032 0.000 2.109 39 L HA -0.141 4.194 4.340 -0.008 0.000 0.207 39 L C 2.035 178.883 176.870 -0.037 0.000 1.086 39 L CA 1.609 56.432 54.840 -0.029 0.000 0.760 39 L CB -0.795 41.231 42.059 -0.056 0.000 0.910 39 L HN 0.240 nan 8.230 nan 0.000 0.437 40 Y N 0.200 120.478 120.300 -0.036 0.000 2.145 40 Y HA -0.262 4.283 4.550 -0.008 0.000 0.286 40 Y C 2.385 178.360 175.900 0.126 0.000 1.145 40 Y CA 1.815 59.956 58.100 0.069 0.000 1.148 40 Y CB -0.437 38.171 38.460 0.247 0.000 0.981 40 Y HN 0.172 nan 8.280 nan 0.000 0.507 41 A N 0.589 123.435 122.820 0.043 0.000 1.917 41 A HA -0.251 4.064 4.320 -0.008 0.000 0.219 41 A C 2.373 179.952 177.584 -0.009 0.000 1.182 41 A CA 1.984 54.014 52.037 -0.013 0.000 0.633 41 A CB -1.333 17.694 19.000 0.044 0.000 0.819 41 A HN 0.677 nan 8.150 nan 0.000 0.448 42 L N -0.751 120.441 121.223 -0.051 0.000 2.027 42 L HA -0.048 4.288 4.340 -0.008 0.000 0.206 42 L C 2.507 179.296 176.870 -0.134 0.000 1.074 42 L CA 1.744 56.542 54.840 -0.070 0.000 0.745 42 L CB -0.621 41.388 42.059 -0.084 0.000 0.898 42 L HN 0.380 nan 8.230 nan 0.000 0.433 43 G N -0.714 107.909 108.800 -0.294 0.000 2.421 43 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.216 43 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.216 43 G C 1.477 176.231 174.900 -0.243 0.000 1.171 43 G CA 0.839 45.595 45.100 -0.574 0.000 0.775 43 G HN 0.492 nan 8.290 nan 0.000 0.543 44 F N 2.170 121.964 119.950 -0.261 0.000 2.126 44 F HA -0.143 4.379 4.527 -0.008 0.000 0.299 44 F C 2.419 178.265 175.800 0.075 0.000 1.096 44 F CA 1.865 59.849 58.000 -0.028 0.000 1.255 44 F CB -0.051 38.790 39.000 -0.265 0.000 0.997 44 F HN 0.054 nan 8.300 nan 0.000 0.479 45 N N 0.191 118.994 118.700 0.172 0.000 2.142 45 N HA -0.146 4.589 4.740 -0.008 0.000 0.186 45 N C 1.793 177.286 175.510 -0.028 0.000 1.023 45 N CA 1.166 54.264 53.050 0.080 0.000 0.852 45 N CB -0.545 38.010 38.487 0.114 0.000 0.998 45 N HN 0.392 nan 8.380 nan 0.000 0.424 46 Q N 0.118 119.901 119.800 -0.029 0.000 2.084 46 Q HA -0.143 4.192 4.340 -0.008 0.000 0.202 46 Q C 1.882 177.871 176.000 -0.019 0.000 0.978 46 Q CA 1.011 56.784 55.803 -0.051 0.000 0.844 46 Q CB -0.786 27.915 28.738 -0.063 0.000 0.898 46 Q HN 0.518 nan 8.270 nan 0.000 0.426 47 Y N 2.226 122.507 120.300 -0.032 0.000 2.097 47 Y HA -0.256 4.290 4.550 -0.008 0.000 0.282 47 Y C 2.247 178.127 175.900 -0.034 0.000 1.152 47 Y CA 1.861 60.006 58.100 0.075 0.000 1.136 47 Y CB -0.096 38.439 38.460 0.125 0.000 0.975 47 Y HN 0.108 nan 8.280 nan 0.000 0.498 48 Q N -0.148 119.532 119.800 -0.201 0.000 2.234 48 Q HA -0.136 4.200 4.340 -0.008 0.000 0.206 48 Q C 2.106 177.972 176.000 -0.224 0.000 0.980 48 Q CA 1.389 57.035 55.803 -0.262 0.000 0.869 48 Q CB -0.717 27.866 28.738 -0.259 0.000 0.912 48 Q HN 0.610 nan 8.270 nan 0.000 0.436 49 A N -0.469 122.220 122.820 -0.219 0.000 2.307 49 A HA 0.413 4.729 4.320 -0.008 0.000 0.218 49 A C 1.403 178.753 177.584 -0.390 0.000 1.228 49 A CA 0.703 52.601 52.037 -0.232 0.000 0.857 49 A CB -0.125 18.772 19.000 -0.172 0.000 0.897 49 A HN 0.383 nan 8.150 nan 0.000 0.495 50 G N -0.379 108.079 108.800 -0.570 0.000 2.155 50 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.257 50 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.257 50 G C 0.378 174.487 174.900 -1.318 0.000 0.983 50 G CA 0.615 44.975 45.100 -1.234 0.000 0.676 50 G HN 0.487 nan 8.290 nan 0.000 0.528 51 K N 1.289 121.294 120.400 -0.659 0.000 2.187 51 K HA 0.384 4.700 4.320 -0.008 0.000 0.242 51 K C 1.225 177.733 176.600 -0.154 0.000 1.179 51 K CA -1.179 54.879 56.287 -0.383 0.000 1.097 51 K CB -0.680 31.694 32.500 -0.210 0.000 1.634 51 K HN 0.353 nan 8.250 nan 0.000 0.335 52 W N 0.830 122.117 121.300 -0.021 0.000 2.436 52 W HA -0.078 4.579 4.660 -0.006 0.000 0.284 52 W C 1.009 177.550 176.519 0.036 0.000 1.225 52 W CA 0.333 57.700 57.345 0.036 0.000 1.271 52 W CB -0.231 29.244 29.460 0.025 0.000 1.114 52 W HN 0.512 nan 8.180 nan 0.000 0.559 53 D N 0.396 120.910 120.400 0.189 0.000 2.144 53 D HA -0.143 4.493 4.640 -0.008 0.000 0.200 53 D C 1.302 177.637 176.300 0.060 0.000 0.978 53 D CA 1.422 55.486 54.000 0.105 0.000 0.833 53 D CB -0.076 40.758 40.800 0.055 0.000 0.961 53 D HN 0.049 nan 8.370 nan 0.000 0.470 54 D N 0.268 120.685 120.400 0.028 0.000 2.123 54 D HA -0.032 4.603 4.640 -0.008 0.000 0.200 54 D C 1.999 178.281 176.300 -0.029 0.000 0.976 54 D CA 0.907 54.897 54.000 -0.017 0.000 0.831 54 D CB -0.228 40.545 40.800 -0.046 0.000 0.974 54 D HN 0.084 nan 8.370 nan 0.000 0.469 55 A N 0.652 123.489 122.820 0.028 0.000 1.902 55 A HA -0.244 4.072 4.320 -0.008 0.000 0.217 55 A C 2.107 179.730 177.584 0.065 0.000 1.181 55 A CA 1.775 53.816 52.037 0.007 0.000 0.623 55 A CB -0.737 18.425 19.000 0.270 0.000 0.818 55 A HN 0.245 nan 8.150 nan 0.000 0.443 56 Q N -0.170 119.740 119.800 0.183 0.000 2.096 56 Q HA -0.251 4.084 4.340 -0.008 0.000 0.204 56 Q C 1.975 178.022 176.000 0.079 0.000 0.982 56 Q CA 2.124 58.035 55.803 0.180 0.000 0.850 56 Q CB -0.133 28.679 28.738 0.124 0.000 0.901 56 Q HN 0.709 nan 8.270 nan 0.000 0.422 57 K N -0.006 120.402 120.400 0.012 0.000 2.057 57 K HA -0.113 4.202 4.320 -0.008 0.000 0.206 57 K C 2.108 178.659 176.600 -0.082 0.000 1.050 57 K CA 1.206 57.476 56.287 -0.027 0.000 0.935 57 K CB -0.042 32.438 32.500 -0.034 0.000 0.715 57 K HN 0.251 nan 8.250 nan 0.000 0.439 58 I N 0.492 120.961 120.570 -0.168 0.000 2.226 58 I HA -0.238 3.928 4.170 -0.008 0.000 0.245 58 I C 2.091 178.032 176.117 -0.292 0.000 1.100 58 I CA 1.667 62.798 61.300 -0.281 0.000 1.374 58 I CB -0.879 36.869 38.000 -0.420 0.000 1.057 58 I HN 0.038 nan 8.210 nan 0.000 0.413 59 F N 1.104 121.009 119.950 -0.076 0.000 2.206 59 F HA -0.191 4.332 4.527 -0.007 0.000 0.298 59 F C 2.750 178.465 175.800 -0.142 0.000 1.090 59 F CA 1.238 59.175 58.000 -0.106 0.000 1.323 59 F CB -1.010 37.965 39.000 -0.042 0.000 1.028 59 F HN 0.111 nan 8.300 nan 0.000 0.492 60 Q N 0.933 120.772 119.800 0.064 0.000 2.124 60 Q HA -0.145 4.191 4.340 -0.008 0.000 0.202 60 Q C 2.138 178.115 176.000 -0.038 0.000 0.977 60 Q CA 1.969 57.773 55.803 0.001 0.000 0.850 60 Q CB -0.488 28.253 28.738 0.005 0.000 0.901 60 Q HN 0.304 nan 8.270 nan 0.000 0.429 61 A N 0.283 123.067 122.820 -0.061 0.000 1.858 61 A HA -0.128 4.188 4.320 -0.008 0.000 0.216 61 A C 2.136 179.664 177.584 -0.093 0.000 1.190 61 A CA 1.525 53.519 52.037 -0.071 0.000 0.617 61 A CB -0.882 18.064 19.000 -0.089 0.000 0.827 61 A HN 0.455 nan 8.150 nan 0.000 0.443 62 L N -0.631 120.482 121.223 -0.183 0.000 2.042 62 L HA -0.274 4.061 4.340 -0.008 0.000 0.210 62 L C 2.721 179.512 176.870 -0.131 0.000 1.076 62 L CA 1.423 56.063 54.840 -0.333 0.000 0.749 62 L CB -0.774 40.786 42.059 -0.831 0.000 0.893 62 L HN 0.492 nan 8.230 nan 0.000 0.432 63 C N -0.475 118.743 119.300 -0.136 0.000 2.403 63 C HA -0.215 4.241 4.460 -0.008 0.000 0.279 63 C C 2.870 177.918 174.990 0.097 0.000 1.269 63 C CA 0.927 59.830 59.018 -0.192 0.000 1.774 63 C CB -0.832 26.640 27.740 -0.447 0.000 1.993 63 C HN 0.504 nan 8.230 nan 0.000 0.496 64 M N -0.258 119.384 119.600 0.069 0.000 2.156 64 M HA -0.054 4.421 4.480 -0.008 0.000 0.264 64 M C 2.086 178.516 176.300 0.216 0.000 1.067 64 M CA 1.591 56.986 55.300 0.158 0.000 1.131 64 M CB -0.387 32.254 32.600 0.067 0.000 1.368 64 M HN 0.334 nan 8.290 nan 0.000 0.416 65 L N -0.694 120.592 121.223 0.105 0.000 2.156 65 L HA -0.062 4.273 4.340 -0.008 0.000 0.208 65 L C 0.502 177.418 176.870 0.078 0.000 1.095 65 L CA 0.573 55.450 54.840 0.062 0.000 0.770 65 L CB -0.080 41.994 42.059 0.026 0.000 0.914 65 L HN 0.212 nan 8.230 nan 0.000 0.439 66 D N -1.678 118.846 120.400 0.207 0.000 2.336 66 D HA 0.109 4.744 4.640 -0.008 0.000 0.248 66 D C 0.384 176.889 176.300 0.342 0.000 1.326 66 D CA -0.398 53.752 54.000 0.249 0.000 0.973 66 D CB 0.654 41.714 40.800 0.433 0.000 1.255 66 D HN 0.006 nan 8.370 nan 0.000 0.558 67 H N 2.521 121.583 119.070 -0.014 0.000 2.563 67 H HA 0.045 4.597 4.556 -0.007 0.000 0.272 67 H C 0.222 175.443 175.328 -0.178 0.000 1.005 67 H CA 0.741 56.690 56.048 -0.166 0.000 1.171 67 H CB 0.088 29.487 29.762 -0.605 0.000 1.351 67 H HN 0.528 nan 8.280 nan 0.000 0.602 68 Y N -1.293 119.303 120.300 0.494 0.000 2.499 68 Y HA 0.125 4.670 4.550 -0.008 0.000 0.253 68 Y C 0.619 176.637 175.900 0.198 0.000 1.105 68 Y CA -0.654 57.620 58.100 0.290 0.000 1.240 68 Y CB 1.131 39.679 38.460 0.146 0.000 1.289 68 Y HN -0.044 nan 8.280 nan 0.000 0.534 69 D N 1.625 122.182 120.400 0.262 0.000 2.374 69 D HA 0.233 4.868 4.640 -0.008 0.000 0.240 69 D C 1.194 177.529 176.300 0.059 0.000 1.229 69 D CA 0.348 54.288 54.000 -0.101 0.000 0.895 69 D CB 1.483 41.819 40.800 -0.773 0.000 1.046 69 D HN 0.323 nan 8.370 nan 0.000 0.498 70 A N 5.245 128.174 122.820 0.182 0.000 1.986 70 A HA -0.253 4.062 4.320 -0.008 0.000 0.220 70 A C 2.088 179.912 177.584 0.399 0.000 1.171 70 A CA 1.249 53.523 52.037 0.395 0.000 0.640 70 A CB -0.219 18.995 19.000 0.357 0.000 0.811 70 A HN 0.669 nan 8.150 nan 0.000 0.451 71 R N -1.575 118.973 120.500 0.081 0.000 2.117 71 R HA -0.200 4.136 4.340 -0.008 0.000 0.243 71 R C 1.873 178.305 176.300 0.219 0.000 1.143 71 R CA 1.805 57.938 56.100 0.056 0.000 0.968 71 R CB -0.601 29.567 30.300 -0.221 0.000 0.863 71 R HN 0.649 nan 8.270 nan 0.000 0.444 72 Y N -0.494 119.863 120.300 0.095 0.000 2.293 72 Y HA -0.083 4.463 4.550 -0.008 0.000 0.291 72 Y C 1.921 177.680 175.900 -0.234 0.000 1.137 72 Y CA 0.294 58.375 58.100 -0.032 0.000 1.202 72 Y CB -0.624 37.730 38.460 -0.178 0.000 0.990 72 Y HN -0.035 nan 8.280 nan 0.000 0.537 73 F N -1.504 118.639 119.950 0.322 0.000 2.335 73 F HA -0.044 4.479 4.527 -0.006 0.000 0.296 73 F C 2.166 178.156 175.800 0.318 0.000 1.091 73 F CA 0.295 58.469 58.000 0.290 0.000 1.399 73 F CB -0.779 38.416 39.000 0.324 0.000 1.067 73 F HN -0.020 nan 8.300 nan 0.000 0.520 74 L N 0.611 122.153 121.223 0.533 0.000 1.989 74 L HA -0.069 4.267 4.340 -0.008 0.000 0.211 74 L C 2.499 179.327 176.870 -0.070 0.000 1.071 74 L CA 2.249 57.243 54.840 0.257 0.000 0.749 74 L CB -1.430 40.604 42.059 -0.041 0.000 0.890 74 L HN 0.148 nan 8.230 nan 0.000 0.431 75 G N -0.593 107.976 108.800 -0.384 0.000 2.446 75 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.217 75 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.217 75 G C 1.584 175.981 174.900 -0.837 0.000 1.168 75 G CA 1.039 45.412 45.100 -1.212 0.000 0.771 75 G HN 0.407 nan 8.290 nan 0.000 0.551 76 L N 1.684 122.648 121.223 -0.431 0.000 1.994 76 L HA 0.127 4.462 4.340 -0.008 0.000 0.208 76 L C 2.867 179.647 176.870 -0.149 0.000 1.071 76 L CA 2.555 57.341 54.840 -0.090 0.000 0.745 76 L CB -1.217 40.836 42.059 -0.010 0.000 0.892 76 L HN 0.187 nan 8.230 nan 0.000 0.431 77 G N -0.922 107.753 108.800 -0.209 0.000 2.476 77 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.218 77 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.218 77 G C 1.600 176.264 174.900 -0.394 0.000 1.164 77 G CA 1.198 45.930 45.100 -0.612 0.000 0.768 77 G HN 0.697 nan 8.290 nan 0.000 0.560 78 A N -0.268 122.464 122.820 -0.147 0.000 1.933 78 A HA -0.064 4.252 4.320 -0.008 0.000 0.218 78 A C 2.608 180.146 177.584 -0.076 0.000 1.175 78 A CA 1.832 53.809 52.037 -0.101 0.000 0.628 78 A CB -0.935 17.849 19.000 -0.360 0.000 0.814 78 A HN 0.448 nan 8.150 nan 0.000 0.444 79 C N -1.098 118.171 119.300 -0.053 0.000 2.432 79 C HA -0.064 4.392 4.460 -0.008 0.000 0.277 79 C C 2.868 177.810 174.990 -0.080 0.000 1.249 79 C CA 1.125 60.181 59.018 0.063 0.000 1.725 79 C CB -1.312 26.562 27.740 0.223 0.000 2.028 79 C HN 0.617 nan 8.230 nan 0.000 0.477 80 R N 0.269 120.697 120.500 -0.119 0.000 2.075 80 R HA -0.163 4.172 4.340 -0.008 0.000 0.232 80 R C 2.360 178.500 176.300 -0.266 0.000 1.126 80 R CA 1.266 57.263 56.100 -0.171 0.000 0.963 80 R CB -0.430 29.763 30.300 -0.179 0.000 0.858 80 R HN 0.630 nan 8.270 nan 0.000 0.435 81 Q N 0.305 119.967 119.800 -0.230 0.000 2.077 81 Q HA -0.181 4.155 4.340 -0.008 0.000 0.206 81 Q C 1.853 177.676 176.000 -0.295 0.000 0.989 81 Q CA 2.067 57.763 55.803 -0.179 0.000 0.853 81 Q CB 0.008 28.774 28.738 0.046 0.000 0.907 81 Q HN 0.208 nan 8.270 nan 0.000 0.418 82 S N 0.100 115.543 115.700 -0.428 0.000 2.447 82 S HA -0.024 4.441 4.470 -0.008 0.000 0.233 82 S C 1.518 175.740 174.600 -0.630 0.000 1.006 82 S CA 0.624 58.341 58.200 -0.806 0.000 0.957 82 S CB 0.030 62.171 63.200 -1.764 0.000 0.773 82 S HN 0.348 nan 8.310 nan 0.000 0.507 83 L N 0.335 121.337 121.223 -0.367 0.000 2.592 83 L HA 0.240 4.575 4.340 -0.008 0.000 0.227 83 L C 1.550 178.272 176.870 -0.246 0.000 1.127 83 L CA 0.288 55.027 54.840 -0.167 0.000 0.884 83 L CB -0.199 41.817 42.059 -0.071 0.000 1.065 83 L HN 0.446 nan 8.230 nan 0.000 0.457 84 G N 0.681 109.205 108.800 -0.461 0.000 2.143 84 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.248 84 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.248 84 G C 0.273 174.677 174.900 -0.827 0.000 0.991 84 G CA -0.184 44.460 45.100 -0.761 0.000 0.689 84 G HN 0.272 nan 8.290 nan 0.000 0.522 85 L N 1.052 121.917 121.223 -0.596 0.000 2.536 85 L HA 0.358 4.694 4.340 -0.008 0.000 0.242 85 L C 1.677 178.345 176.870 -0.337 0.000 1.280 85 L CA -0.949 53.676 54.840 -0.358 0.000 1.221 85 L CB -0.385 41.555 42.059 -0.199 0.000 1.449 85 L HN 0.208 nan 8.230 nan 0.000 0.405 86 Y N 0.034 120.306 120.300 -0.047 0.000 2.242 86 Y HA -0.260 4.285 4.550 -0.008 0.000 0.291 86 Y C 2.456 178.312 175.900 -0.072 0.000 1.137 86 Y CA 1.233 59.299 58.100 -0.057 0.000 1.181 86 Y CB -0.134 38.301 38.460 -0.041 0.000 0.989 86 Y HN 0.478 nan 8.280 nan 0.000 0.527 87 E N 0.395 120.645 120.200 0.082 0.000 2.051 87 E HA -0.254 4.091 4.350 -0.008 0.000 0.192 87 E C 1.983 178.574 176.600 -0.015 0.000 0.991 87 E CA 1.616 58.034 56.400 0.030 0.000 0.799 87 E CB -0.079 29.641 29.700 0.033 0.000 0.748 87 E HN 0.562 nan 8.360 nan 0.000 0.449 88 Q N -0.336 119.438 119.800 -0.043 0.000 2.167 88 Q HA -0.087 4.248 4.340 -0.008 0.000 0.202 88 Q C 2.185 178.116 176.000 -0.114 0.000 0.970 88 Q CA 0.992 56.756 55.803 -0.065 0.000 0.855 88 Q CB -0.044 28.653 28.738 -0.069 0.000 0.911 88 Q HN 0.349 nan 8.270 nan 0.000 0.438 89 A N 1.043 123.765 122.820 -0.164 0.000 1.902 89 A HA -0.152 4.164 4.320 -0.008 0.000 0.217 89 A C 2.066 179.458 177.584 -0.321 0.000 1.181 89 A CA 1.010 52.840 52.037 -0.346 0.000 0.623 89 A CB -0.612 18.215 19.000 -0.288 0.000 0.818 89 A HN 0.270 nan 8.150 nan 0.000 0.443 90 L N -0.747 120.426 121.223 -0.083 0.000 2.046 90 L HA -0.271 4.065 4.340 -0.008 0.000 0.208 90 L C 2.919 179.810 176.870 0.036 0.000 1.077 90 L CA 1.644 56.494 54.840 0.016 0.000 0.747 90 L CB -0.628 41.400 42.059 -0.052 0.000 0.896 90 L HN 0.491 nan 8.230 nan 0.000 0.432 91 Q N -1.024 118.776 119.800 -0.001 0.000 2.112 91 Q HA -0.244 4.091 4.340 -0.008 0.000 0.206 91 Q C 2.447 178.479 176.000 0.055 0.000 0.987 91 Q CA 1.933 57.748 55.803 0.021 0.000 0.858 91 Q CB -0.265 28.473 28.738 -0.000 0.000 0.905 91 Q HN 0.372 nan 8.270 nan 0.000 0.420 92 S N -0.657 115.059 115.700 0.027 0.000 2.371 92 S HA -0.121 4.344 4.470 -0.008 0.000 0.224 92 S C 1.721 176.476 174.600 0.257 0.000 1.029 92 S CA 0.735 59.019 58.200 0.140 0.000 0.978 92 S CB -0.148 63.073 63.200 0.034 0.000 0.833 92 S HN 0.357 nan 8.310 nan 0.000 0.466 93 Y N 2.035 122.459 120.300 0.206 0.000 2.181 93 Y HA -0.010 4.535 4.550 -0.009 0.000 0.288 93 Y C 3.022 178.928 175.900 0.010 0.000 1.146 93 Y CA 0.817 59.073 58.100 0.259 0.000 1.164 93 Y CB -1.185 37.429 38.460 0.257 0.000 0.982 93 Y HN 0.227 nan 8.280 nan 0.000 0.515 94 S N -0.951 114.849 115.700 0.166 0.000 2.368 94 S HA -0.233 4.232 4.470 -0.008 0.000 0.225 94 S C 1.889 176.430 174.600 -0.098 0.000 1.030 94 S CA 1.370 59.590 58.200 0.032 0.000 0.999 94 S CB -0.689 62.544 63.200 0.056 0.000 0.844 94 S HN 0.564 nan 8.310 nan 0.000 0.459 95 Y N 2.243 122.417 120.300 -0.210 0.000 2.163 95 Y HA -0.030 4.515 4.550 -0.009 0.000 0.288 95 Y C 2.416 177.973 175.900 -0.571 0.000 1.136 95 Y CA 1.270 59.141 58.100 -0.382 0.000 1.147 95 Y CB -0.997 37.184 38.460 -0.465 0.000 0.987 95 Y HN 0.228 nan 8.280 nan 0.000 0.509 96 G N 0.083 108.548 108.800 -0.557 0.000 2.476 96 G HA2 -0.373 3.583 3.960 -0.008 0.000 0.218 96 G HA3 -0.373 3.583 3.960 -0.008 0.000 0.218 96 G C 1.850 175.862 174.900 -1.480 0.000 1.164 96 G CA 1.301 45.782 45.100 -1.032 0.000 0.768 96 G HN 0.610 nan 8.290 nan 0.000 0.560 97 A N 0.186 122.177 122.820 -1.381 0.000 1.986 97 A HA 0.006 4.322 4.320 -0.008 0.000 0.220 97 A C 2.332 179.651 177.584 -0.441 0.000 1.171 97 A CA 1.575 53.188 52.037 -0.707 0.000 0.640 97 A CB -0.352 18.480 19.000 -0.281 0.000 0.811 97 A HN 0.308 nan 8.150 nan 0.000 0.451 98 L N -0.981 119.943 121.223 -0.498 0.000 2.131 98 L HA -0.109 4.227 4.340 -0.008 0.000 0.210 98 L C 2.478 179.099 176.870 -0.415 0.000 1.092 98 L CA 1.499 56.081 54.840 -0.430 0.000 0.759 98 L CB -0.826 40.921 42.059 -0.520 0.000 0.903 98 L HN 0.363 nan 8.230 nan 0.000 0.435 99 M N -1.680 117.608 119.600 -0.520 0.000 2.388 99 M HA 0.048 4.524 4.480 -0.008 0.000 0.265 99 M C 0.121 176.334 176.300 -0.145 0.000 1.088 99 M CA 0.618 55.729 55.300 -0.316 0.000 1.134 99 M CB -0.513 31.904 32.600 -0.306 0.000 1.384 99 M HN 0.107 nan 8.290 nan 0.000 0.447 100 D N 0.995 121.318 120.400 -0.128 0.000 2.330 100 D HA 0.217 4.852 4.640 -0.008 0.000 0.249 100 D C 0.835 177.143 176.300 0.015 0.000 1.306 100 D CA -0.156 53.852 54.000 0.012 0.000 0.956 100 D CB 0.647 41.543 40.800 0.160 0.000 1.261 100 D HN 0.265 nan 8.370 nan 0.000 0.544 101 I N -0.048 120.506 120.570 -0.027 0.000 2.916 101 I HA -0.035 4.131 4.170 -0.008 0.000 0.267 101 I C 0.706 176.829 176.117 0.010 0.000 1.263 101 I CA 0.494 61.780 61.300 -0.024 0.000 1.471 101 I CB -0.060 37.916 38.000 -0.039 0.000 1.089 101 I HN 0.006 nan 8.210 nan 0.000 0.468 102 N N 1.370 120.086 118.700 0.027 0.000 2.373 102 N HA -0.018 4.718 4.740 -0.008 0.000 0.181 102 N C 0.454 175.973 175.510 0.014 0.000 1.082 102 N CA 0.406 53.468 53.050 0.019 0.000 0.885 102 N CB -0.030 38.471 38.487 0.023 0.000 0.977 102 N HN 0.467 nan 8.380 nan 0.000 0.462 103 E N 2.826 123.074 120.200 0.080 0.000 2.166 103 E HA 0.103 4.448 4.350 -0.008 0.000 0.279 103 E C -1.678 174.913 176.600 -0.016 0.000 1.095 103 E CA -1.777 54.652 56.400 0.047 0.000 0.888 103 E CB 1.142 30.966 29.700 0.207 0.000 1.041 103 E HN 0.074 nan 8.360 nan 0.000 0.414 104 P HA -0.099 nan 4.420 nan 0.000 0.225 104 P C 0.672 177.879 177.300 -0.155 0.000 1.156 104 P CA 0.765 63.741 63.100 -0.206 0.000 0.787 104 P CB 0.358 31.821 31.700 -0.394 0.000 0.802 105 R N -1.203 119.160 120.500 -0.229 0.000 2.096 105 R HA -0.091 4.245 4.340 -0.008 0.000 0.235 105 R C 2.287 178.461 176.300 -0.208 0.000 1.127 105 R CA 1.229 57.213 56.100 -0.195 0.000 0.968 105 R CB -0.755 29.432 30.300 -0.188 0.000 0.861 105 R HN 0.156 nan 8.270 nan 0.000 0.440 106 F N 0.831 120.738 119.950 -0.072 0.000 2.046 106 F HA -0.125 4.398 4.527 -0.007 0.000 0.297 106 F C -0.540 175.145 175.800 -0.192 0.000 1.123 106 F CA 1.077 58.988 58.000 -0.148 0.000 1.199 106 F CB -1.582 37.403 39.000 -0.025 0.000 0.972 106 F HN 0.034 nan 8.300 nan 0.000 0.474 107 P HA -0.153 nan 4.420 nan 0.000 0.222 107 P C 1.810 179.046 177.300 -0.106 0.000 1.153 107 P CA 1.230 64.335 63.100 0.007 0.000 0.798 107 P CB -0.323 31.401 31.700 0.041 0.000 0.796 108 F N 1.328 121.138 119.950 -0.232 0.000 2.051 108 F HA -0.197 4.326 4.527 -0.007 0.000 0.296 108 F C 2.516 178.068 175.800 -0.413 0.000 1.122 108 F CA 1.789 59.617 58.000 -0.287 0.000 1.201 108 F CB -0.768 38.035 39.000 -0.328 0.000 0.978 108 F HN -0.064 nan 8.300 nan 0.000 0.472 109 H N -0.167 118.791 119.070 -0.187 0.000 2.462 109 H HA 0.068 4.619 4.556 -0.008 0.000 0.292 109 H C 2.328 177.460 175.328 -0.326 0.000 1.049 109 H CA 1.025 56.881 56.048 -0.319 0.000 1.334 109 H CB -0.840 28.656 29.762 -0.444 0.000 1.404 109 H HN 0.416 nan 8.280 nan 0.000 0.544 110 A N 1.302 123.950 122.820 -0.286 0.000 1.902 110 A HA -0.103 4.212 4.320 -0.008 0.000 0.217 110 A C 2.714 180.180 177.584 -0.196 0.000 1.181 110 A CA 1.671 53.665 52.037 -0.071 0.000 0.623 110 A CB -0.747 18.258 19.000 0.008 0.000 0.818 110 A HN 0.420 nan 8.150 nan 0.000 0.443 111 A N -0.124 122.459 122.820 -0.395 0.000 1.902 111 A HA -0.185 4.131 4.320 -0.008 0.000 0.217 111 A C 1.885 179.119 177.584 -0.583 0.000 1.181 111 A CA 1.662 53.275 52.037 -0.706 0.000 0.623 111 A CB -0.575 17.350 19.000 -1.791 0.000 0.818 111 A HN 0.646 nan 8.150 nan 0.000 0.443 112 E N -0.719 119.207 120.200 -0.457 0.000 2.085 112 E HA -0.219 4.126 4.350 -0.008 0.000 0.194 112 E C 2.082 178.617 176.600 -0.108 0.000 0.994 112 E CA 1.443 57.763 56.400 -0.134 0.000 0.801 112 E CB -0.432 29.253 29.700 -0.025 0.000 0.743 112 E HN 0.719 nan 8.360 nan 0.000 0.453 113 C N 0.407 119.660 119.300 -0.078 0.000 2.446 113 C HA -0.085 4.370 4.460 -0.008 0.000 0.277 113 C C 2.468 177.339 174.990 -0.198 0.000 1.275 113 C CA 0.298 59.259 59.018 -0.095 0.000 1.727 113 C CB -1.069 26.716 27.740 0.075 0.000 2.010 113 C HN 0.478 nan 8.230 nan 0.000 0.486 114 H N 0.343 119.343 119.070 -0.117 0.000 2.387 114 H HA -0.061 4.491 4.556 -0.006 0.000 0.299 114 H C 2.328 177.577 175.328 -0.131 0.000 1.099 114 H CA 1.236 57.215 56.048 -0.115 0.000 1.315 114 H CB -0.568 29.114 29.762 -0.132 0.000 1.380 114 H HN 0.440 nan 8.280 nan 0.000 0.513 115 L N 0.419 121.633 121.223 -0.015 0.000 2.017 115 L HA -0.215 4.121 4.340 -0.008 0.000 0.208 115 L C 2.579 179.385 176.870 -0.106 0.000 1.073 115 L CA 1.362 56.186 54.840 -0.027 0.000 0.745 115 L CB -0.213 41.862 42.059 0.025 0.000 0.894 115 L HN 0.229 nan 8.230 nan 0.000 0.432 116 Q N -0.178 119.475 119.800 -0.245 0.000 2.226 116 Q HA -0.178 4.157 4.340 -0.008 0.000 0.204 116 Q C 1.609 177.417 176.000 -0.320 0.000 0.975 116 Q CA 1.392 56.948 55.803 -0.411 0.000 0.866 116 Q CB -0.074 28.093 28.738 -0.951 0.000 0.915 116 Q HN 0.291 nan 8.270 nan 0.000 0.440 117 L N -1.222 119.867 121.223 -0.223 0.000 2.591 117 L HA 0.285 4.620 4.340 -0.008 0.000 0.228 117 L C 1.259 178.110 176.870 -0.032 0.000 1.133 117 L CA 1.092 55.882 54.840 -0.083 0.000 0.880 117 L CB -0.296 41.757 42.059 -0.009 0.000 1.033 117 L HN 0.345 nan 8.230 nan 0.000 0.450 118 G N -0.319 108.457 108.800 -0.039 0.000 2.137 118 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.237 118 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.237 118 G C 0.152 175.049 174.900 -0.006 0.000 1.002 118 G CA 0.332 45.422 45.100 -0.017 0.000 0.702 118 G HN 0.355 nan 8.290 nan 0.000 0.515 119 D N 0.421 120.823 120.400 0.004 0.000 2.485 119 D HA 0.457 5.092 4.640 -0.008 0.000 0.229 119 D C 1.705 177.981 176.300 -0.039 0.000 1.101 119 D CA -0.686 53.309 54.000 -0.010 0.000 0.906 119 D CB 0.184 40.998 40.800 0.024 0.000 1.019 119 D HN 0.157 nan 8.370 nan 0.000 0.516 120 L N 2.000 123.201 121.223 -0.036 0.000 2.109 120 L HA -0.073 4.262 4.340 -0.008 0.000 0.207 120 L C 1.441 178.275 176.870 -0.061 0.000 1.086 120 L CA 0.673 55.495 54.840 -0.029 0.000 0.760 120 L CB -0.022 42.029 42.059 -0.013 0.000 0.910 120 L HN 0.286 nan 8.230 nan 0.000 0.437 121 D N 0.378 120.724 120.400 -0.090 0.000 2.117 121 D HA -0.131 4.505 4.640 -0.008 0.000 0.197 121 D C 2.143 178.322 176.300 -0.200 0.000 0.987 121 D CA 1.533 55.462 54.000 -0.118 0.000 0.829 121 D CB -0.359 40.375 40.800 -0.109 0.000 0.961 121 D HN 0.300 nan 8.370 nan 0.000 0.460 122 G N 0.748 109.347 108.800 -0.336 0.000 2.440 122 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.218 122 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.218 122 G C 1.695 176.307 174.900 -0.480 0.000 1.154 122 G CA 1.284 45.963 45.100 -0.703 0.000 0.767 122 G HN 0.404 nan 8.290 nan 0.000 0.552 123 A N 0.641 123.307 122.820 -0.256 0.000 1.897 123 A HA 0.038 4.353 4.320 -0.008 0.000 0.215 123 A C 2.134 179.629 177.584 -0.149 0.000 1.181 123 A CA 1.927 53.830 52.037 -0.223 0.000 0.620 123 A CB -0.460 18.510 19.000 -0.051 0.000 0.821 123 A HN 0.484 nan 8.150 nan 0.000 0.443 124 E N -0.148 120.046 120.200 -0.010 0.000 2.058 124 E HA -0.212 4.134 4.350 -0.008 0.000 0.194 124 E C 2.184 178.816 176.600 0.054 0.000 0.997 124 E CA 1.553 58.000 56.400 0.079 0.000 0.801 124 E CB -0.240 29.466 29.700 0.010 0.000 0.746 124 E HN 0.535 nan 8.360 nan 0.000 0.450 125 S N -0.650 115.022 115.700 -0.047 0.000 2.359 125 S HA -0.145 4.320 4.470 -0.008 0.000 0.224 125 S C 1.997 176.626 174.600 0.050 0.000 1.035 125 S CA 1.724 59.914 58.200 -0.016 0.000 1.018 125 S CB -0.776 62.373 63.200 -0.084 0.000 0.876 125 S HN 0.494 nan 8.310 nan 0.000 0.448 126 G N -0.097 108.659 108.800 -0.074 0.000 2.421 126 G HA2 -0.099 3.856 3.960 -0.008 0.000 0.216 126 G HA3 -0.099 3.856 3.960 -0.008 0.000 0.216 126 G C 1.149 176.016 174.900 -0.055 0.000 1.171 126 G CA 0.801 45.832 45.100 -0.114 0.000 0.775 126 G HN 0.544 nan 8.290 nan 0.000 0.543 127 F N -0.477 119.504 119.950 0.052 0.000 2.186 127 F HA 0.087 4.609 4.527 -0.007 0.000 0.299 127 F C 2.304 178.179 175.800 0.125 0.000 1.090 127 F CA 0.093 58.136 58.000 0.070 0.000 1.307 127 F CB -0.954 38.066 39.000 0.033 0.000 1.019 127 F HN 0.198 nan 8.300 nan 0.000 0.489 128 Y N 0.295 120.700 120.300 0.176 0.000 2.097 128 Y HA -0.322 4.225 4.550 -0.004 0.000 0.282 128 Y C 2.889 178.831 175.900 0.069 0.000 1.152 128 Y CA 2.029 60.188 58.100 0.097 0.000 1.136 128 Y CB -0.890 37.603 38.460 0.056 0.000 0.975 128 Y HN 0.041 nan 8.280 nan 0.000 0.498 129 S N -0.170 115.621 115.700 0.152 0.000 2.359 129 S HA -0.269 4.196 4.470 -0.008 0.000 0.224 129 S C 2.256 176.857 174.600 0.001 0.000 1.035 129 S CA 1.607 59.832 58.200 0.041 0.000 1.018 129 S CB -0.941 62.307 63.200 0.080 0.000 0.876 129 S HN 0.639 nan 8.310 nan 0.000 0.448 130 A N 1.619 124.480 122.820 0.068 0.000 1.933 130 A HA -0.103 4.212 4.320 -0.008 0.000 0.218 130 A C 2.220 179.816 177.584 0.020 0.000 1.175 130 A CA 1.766 53.848 52.037 0.075 0.000 0.628 130 A CB -0.756 18.397 19.000 0.255 0.000 0.814 130 A HN 0.657 nan 8.150 nan 0.000 0.444 131 R N -0.421 120.097 120.500 0.029 0.000 2.075 131 R HA -0.067 4.268 4.340 -0.008 0.000 0.232 131 R C 2.302 178.543 176.300 -0.098 0.000 1.126 131 R CA 1.411 57.492 56.100 -0.031 0.000 0.963 131 R CB -0.418 29.865 30.300 -0.028 0.000 0.858 131 R HN 0.421 nan 8.270 nan 0.000 0.435 132 A N 1.226 123.948 122.820 -0.163 0.000 1.877 132 A HA -0.135 4.180 4.320 -0.008 0.000 0.216 132 A C 2.207 179.731 177.584 -0.099 0.000 1.186 132 A CA 1.323 53.261 52.037 -0.165 0.000 0.620 132 A CB -0.561 18.304 19.000 -0.226 0.000 0.822 132 A HN 0.347 nan 8.150 nan 0.000 0.443 133 L N -1.015 120.156 121.223 -0.086 0.000 2.056 133 L HA -0.150 4.185 4.340 -0.008 0.000 0.207 133 L C 3.076 179.887 176.870 -0.098 0.000 1.078 133 L CA 1.082 55.874 54.840 -0.080 0.000 0.749 133 L CB -0.618 41.393 42.059 -0.080 0.000 0.901 133 L HN 0.434 nan 8.230 nan 0.000 0.433 134 A N 0.108 122.857 122.820 -0.118 0.000 1.930 134 A HA -0.070 4.245 4.320 -0.008 0.000 0.217 134 A C 2.527 180.095 177.584 -0.028 0.000 1.175 134 A CA 1.404 53.379 52.037 -0.103 0.000 0.627 134 A CB -0.586 18.343 19.000 -0.118 0.000 0.815 134 A HN 0.375 nan 8.150 nan 0.000 0.443 135 A N -0.157 122.637 122.820 -0.042 0.000 2.024 135 A HA 0.168 4.483 4.320 -0.008 0.000 0.220 135 A C 2.241 179.816 177.584 -0.016 0.000 1.164 135 A CA 1.788 53.807 52.037 -0.029 0.000 0.643 135 A CB -0.708 18.264 19.000 -0.046 0.000 0.806 135 A HN 1.069 nan 8.150 nan 0.000 0.451 136 A N -1.498 121.312 122.820 -0.017 0.000 2.238 136 A HA 0.224 4.539 4.320 -0.008 0.000 0.208 136 A C 0.711 178.305 177.584 0.016 0.000 1.177 136 A CA 0.255 52.288 52.037 -0.006 0.000 0.804 136 A CB -0.080 18.912 19.000 -0.013 0.000 0.823 136 A HN 0.617 nan 8.150 nan 0.000 0.482 137 Q N -1.000 118.824 119.800 0.040 0.000 2.275 137 Q HA 0.289 4.625 4.340 -0.008 0.000 0.266 137 Q C -2.303 173.732 176.000 0.058 0.000 1.002 137 Q CA -1.993 53.852 55.803 0.071 0.000 0.761 137 Q CB 2.199 31.034 28.738 0.163 0.000 1.255 137 Q HN 0.031 nan 8.270 nan 0.000 0.446 138 P HA -0.203 nan 4.420 nan 0.000 0.218 138 P C 0.951 178.233 177.300 -0.031 0.000 1.148 138 P CA 1.238 64.336 63.100 -0.003 0.000 0.822 138 P CB 0.266 31.959 31.700 -0.011 0.000 0.784 139 A N -0.713 122.063 122.820 -0.073 0.000 2.032 139 A HA -0.211 4.104 4.320 -0.008 0.000 0.221 139 A C 1.499 178.921 177.584 -0.270 0.000 1.165 139 A CA 1.485 53.404 52.037 -0.195 0.000 0.645 139 A CB -1.307 17.515 19.000 -0.297 0.000 0.807 139 A HN 0.302 nan 8.150 nan 0.000 0.453 140 H N -1.497 117.549 119.070 -0.041 0.000 2.469 140 H HA 0.168 4.719 4.556 -0.007 0.000 0.286 140 H C 1.371 176.658 175.328 -0.068 0.000 1.106 140 H CA 0.389 56.400 56.048 -0.062 0.000 1.055 140 H CB 0.160 29.881 29.762 -0.068 0.000 1.618 140 H HN 0.812 nan 8.280 nan 0.000 0.559 141 E N 1.363 121.579 120.200 0.027 0.000 2.110 141 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 141 E C 2.134 178.724 176.600 -0.017 0.000 0.988 141 E CA 1.065 57.466 56.400 0.001 0.000 0.804 141 E CB 0.308 30.002 29.700 -0.009 0.000 0.745 141 E HN 0.420 nan 8.360 nan 0.000 0.458 142 A N 0.818 123.622 122.820 -0.025 0.000 1.898 142 A HA -0.140 4.176 4.320 -0.008 0.000 0.216 142 A C 2.105 179.640 177.584 -0.082 0.000 1.181 142 A CA 1.132 53.144 52.037 -0.042 0.000 0.620 142 A CB -0.574 18.405 19.000 -0.036 0.000 0.819 142 A HN 0.377 nan 8.150 nan 0.000 0.442 143 L N -0.240 120.920 121.223 -0.106 0.000 2.056 143 L HA -0.026 4.309 4.340 -0.008 0.000 0.207 143 L C 2.716 179.468 176.870 -0.196 0.000 1.078 143 L CA 1.965 56.656 54.840 -0.248 0.000 0.749 143 L CB -0.843 41.061 42.059 -0.258 0.000 0.901 143 L HN 0.357 nan 8.230 nan 0.000 0.433 144 A N -0.437 122.327 122.820 -0.094 0.000 1.892 144 A HA -0.212 4.103 4.320 -0.008 0.000 0.218 144 A C 2.455 180.015 177.584 -0.040 0.000 1.188 144 A CA 2.162 54.166 52.037 -0.056 0.000 0.631 144 A CB -1.239 17.741 19.000 -0.033 0.000 0.822 144 A HN 0.553 nan 8.150 nan 0.000 0.447 145 A N -0.578 122.217 122.820 -0.042 0.000 1.933 145 A HA -0.145 4.171 4.320 -0.008 0.000 0.218 145 A C 2.248 179.816 177.584 -0.028 0.000 1.175 145 A CA 1.528 53.547 52.037 -0.030 0.000 0.628 145 A CB -0.431 18.553 19.000 -0.027 0.000 0.814 145 A HN 0.565 nan 8.150 nan 0.000 0.444 146 R N -0.598 119.874 120.500 -0.046 0.000 2.075 146 R HA -0.029 4.307 4.340 -0.008 0.000 0.232 146 R C 2.481 178.833 176.300 0.088 0.000 1.126 146 R CA 1.126 57.224 56.100 -0.003 0.000 0.963 146 R CB -0.425 29.843 30.300 -0.053 0.000 0.858 146 R HN 0.502 nan 8.270 nan 0.000 0.435 147 A N 0.675 123.566 122.820 0.118 0.000 1.933 147 A HA -0.077 4.239 4.320 -0.008 0.000 0.218 147 A C 2.343 179.967 177.584 0.067 0.000 1.175 147 A CA 1.750 53.942 52.037 0.258 0.000 0.628 147 A CB -1.020 18.138 19.000 0.264 0.000 0.814 147 A HN 0.468 nan 8.150 nan 0.000 0.444 148 G N -0.599 108.215 108.800 0.024 0.000 2.402 148 G HA2 0.052 4.008 3.960 -0.008 0.000 0.216 148 G HA3 0.052 4.008 3.960 -0.008 0.000 0.216 148 G C 1.752 176.631 174.900 -0.035 0.000 1.162 148 G CA 1.354 46.456 45.100 0.004 0.000 0.777 148 G HN 0.758 nan 8.290 nan 0.000 0.539 149 A N 0.700 123.488 122.820 -0.053 0.000 1.877 149 A HA -0.007 4.309 4.320 -0.008 0.000 0.216 149 A C 2.444 179.931 177.584 -0.161 0.000 1.186 149 A CA 2.086 54.076 52.037 -0.078 0.000 0.620 149 A CB -0.363 18.604 19.000 -0.055 0.000 0.822 149 A HN 0.281 nan 8.150 nan 0.000 0.443 150 M N -1.049 118.365 119.600 -0.310 0.000 2.117 150 M HA -0.099 4.376 4.480 -0.008 0.000 0.262 150 M C 2.181 178.161 176.300 -0.533 0.000 1.065 150 M CA 1.237 56.135 55.300 -0.669 0.000 1.114 150 M CB -1.497 30.131 32.600 -1.620 0.000 1.361 150 M HN 0.459 nan 8.290 nan 0.000 0.408 151 L N 0.907 121.948 121.223 -0.303 0.000 2.012 151 L HA -0.184 4.151 4.340 -0.008 0.000 0.210 151 L C 2.144 179.012 176.870 -0.002 0.000 1.073 151 L CA 1.958 56.797 54.840 -0.002 0.000 0.748 151 L CB -0.741 41.394 42.059 0.127 0.000 0.891 151 L HN 0.349 nan 8.230 nan 0.000 0.431 152 E N -0.472 119.710 120.200 -0.030 0.000 2.085 152 E HA -0.243 4.102 4.350 -0.008 0.000 0.194 152 E C 2.161 178.745 176.600 -0.026 0.000 0.994 152 E CA 1.184 57.575 56.400 -0.015 0.000 0.801 152 E CB -0.348 29.339 29.700 -0.021 0.000 0.743 152 E HN 0.681 nan 8.360 nan 0.000 0.453 153 A N 0.930 123.714 122.820 -0.061 0.000 1.877 153 A HA -0.151 4.165 4.320 -0.008 0.000 0.216 153 A C 2.509 180.080 177.584 -0.022 0.000 1.186 153 A CA 1.258 53.265 52.037 -0.051 0.000 0.620 153 A CB -0.656 18.294 19.000 -0.084 0.000 0.822 153 A HN 0.122 nan 8.150 nan 0.000 0.443 154 V N -0.356 119.554 119.914 -0.008 0.000 2.358 154 V HA -0.203 3.913 4.120 -0.008 0.000 0.246 154 V C 2.744 178.855 176.094 0.029 0.000 1.047 154 V CA 2.411 64.737 62.300 0.042 0.000 1.035 154 V CB -1.159 30.745 31.823 0.135 0.000 0.658 154 V HN 0.611 nan 8.190 nan 0.000 0.452 155 T N 0.491 115.060 114.554 0.026 0.000 2.746 155 T HA -0.181 4.164 4.350 -0.008 0.000 0.267 155 T C 2.085 176.788 174.700 0.005 0.000 1.039 155 T CA 1.598 63.706 62.100 0.014 0.000 1.142 155 T CB -0.462 68.417 68.868 0.017 0.000 0.866 155 T HN 0.569 nan 8.240 nan 0.000 0.444 156 A N 1.904 124.725 122.820 0.002 0.000 1.917 156 A HA -0.188 4.127 4.320 -0.008 0.000 0.219 156 A C 2.391 179.974 177.584 -0.001 0.000 1.182 156 A CA 1.554 53.590 52.037 -0.001 0.000 0.633 156 A CB -0.500 18.497 19.000 -0.005 0.000 0.819 156 A HN 0.424 nan 8.150 nan 0.000 0.448 157 R N -0.667 119.834 120.500 0.001 0.000 2.090 157 R HA -0.054 4.281 4.340 -0.008 0.000 0.228 157 R C 2.147 178.447 176.300 -0.000 0.000 1.110 157 R CA 1.476 57.577 56.100 0.001 0.000 0.973 157 R CB -0.245 30.058 30.300 0.005 0.000 0.869 157 R HN 0.495 nan 8.270 nan 0.000 0.440 158 K N 0.140 120.540 120.400 -0.000 0.000 2.155 158 K HA -0.046 4.270 4.320 -0.008 0.000 0.203 158 K C 0.350 176.946 176.600 -0.007 0.000 1.052 158 K CA 0.779 57.063 56.287 -0.006 0.000 0.948 158 K CB 0.109 32.603 32.500 -0.010 0.000 0.728 158 K HN 0.111 nan 8.250 nan 0.000 0.448 159 D N 0.000 120.397 120.400 -0.005 0.000 6.856 159 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 159 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 159 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683