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 1e50_1_G DATA FIRST_RESID 57 DATA SEQUENCE DHPGELVRTD SPNFLCSVLP THWRCNKTLP IAFKVVALGD VPDGTLVTVM DATA SEQUENCE AGNDENYSAE LRNATAAMKN QVARFNDLRF VGRSGRGKSF TLTITVFTNP DATA SEQUENCE PQVATYHRAI KITVDGPRE 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 57 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.297 176.300 -0.004 0.000 2.045 57 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 57 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 58 H N -2.777 116.291 119.070 -0.003 0.000 4.682 58 H HA -0.136 4.420 4.556 0.001 0.000 0.072 58 H C -0.650 174.674 175.328 -0.007 0.000 0.622 58 H CA 1.860 57.907 56.048 -0.003 0.000 0.920 58 H CB -3.177 26.584 29.762 -0.003 0.000 0.411 58 H HN 0.837 nan 8.280 nan 0.000 0.810 59 P HA 0.194 nan 4.420 nan 0.000 0.217 59 P C 1.719 179.005 177.300 -0.023 0.000 1.148 59 P CA 3.741 66.827 63.100 -0.022 0.000 0.834 59 P CB -0.611 31.074 31.700 -0.025 0.000 0.783 60 G N -0.249 108.543 108.800 -0.014 0.000 2.569 60 G HA2 -0.315 3.646 3.960 0.001 0.000 0.259 60 G HA3 -0.315 3.646 3.960 0.001 0.000 0.259 60 G C -0.298 174.594 174.900 -0.014 0.000 1.263 60 G CA 0.023 45.117 45.100 -0.010 0.000 0.928 60 G HN 0.487 nan 8.290 nan 0.000 0.572 61 E N 0.005 120.200 120.200 -0.008 0.000 2.366 61 E HA 0.489 4.839 4.350 0.001 0.000 0.266 61 E C 0.242 176.832 176.600 -0.017 0.000 1.015 61 E CA 0.036 56.432 56.400 -0.006 0.000 0.906 61 E CB 0.067 29.770 29.700 0.006 0.000 0.979 61 E HN 0.581 nan 8.360 nan 0.000 0.443 62 L N 4.562 125.771 121.223 -0.024 0.000 2.388 62 L HA 0.631 4.971 4.340 0.001 0.000 0.264 62 L C -0.722 176.118 176.870 -0.050 0.000 0.998 62 L CA -1.369 53.444 54.840 -0.045 0.000 0.817 62 L CB 1.866 43.893 42.059 -0.053 0.000 1.338 62 L HN 0.472 nan 8.230 nan 0.000 0.414 63 V N -1.106 118.754 119.914 -0.089 0.000 3.074 63 V HA 0.643 4.764 4.120 0.001 0.000 0.314 63 V C -0.360 175.635 176.094 -0.165 0.000 1.117 63 V CA -1.130 61.098 62.300 -0.121 0.000 1.014 63 V CB 1.887 33.611 31.823 -0.165 0.000 1.057 63 V HN 0.706 nan 8.190 nan 0.000 0.438 64 R N 1.100 121.516 120.500 -0.141 0.000 2.531 64 R HA 0.561 4.901 4.340 0.001 0.000 0.273 64 R C 0.370 176.560 176.300 -0.183 0.000 1.070 64 R CA 0.107 56.139 56.100 -0.114 0.000 1.112 64 R CB 1.249 31.515 30.300 -0.057 0.000 1.049 64 R HN 1.034 nan 8.270 nan 0.000 0.508 65 T N -2.713 111.782 114.554 -0.099 0.000 2.888 65 T HA 0.153 4.504 4.350 0.001 0.000 0.283 65 T C 0.571 175.285 174.700 0.023 0.000 1.013 65 T CA -0.845 61.211 62.100 -0.073 0.000 0.938 65 T CB 0.801 69.688 68.868 0.032 0.000 1.298 65 T HN 0.384 nan 8.240 nan 0.000 0.580 66 D N 0.407 120.856 120.400 0.082 0.000 2.349 66 D HA 0.133 4.773 4.640 0.001 0.000 0.224 66 D C 0.565 176.921 176.300 0.093 0.000 1.029 66 D CA 0.355 54.419 54.000 0.105 0.000 0.879 66 D CB 0.180 41.076 40.800 0.160 0.000 0.906 66 D HN 0.454 nan 8.370 nan 0.000 0.528 67 S N 1.169 116.935 115.700 0.110 0.000 2.525 67 S HA 0.305 4.776 4.470 0.001 0.000 0.290 67 S C -1.941 172.714 174.600 0.092 0.000 1.152 67 S CA -1.503 56.778 58.200 0.135 0.000 1.072 67 S CB 1.957 65.313 63.200 0.260 0.000 1.027 67 S HN -0.169 nan 8.310 nan 0.000 0.500 68 P HA 0.128 nan 4.420 nan 0.000 0.245 68 P C 0.167 177.411 177.300 -0.093 0.000 1.212 68 P CA 0.425 63.516 63.100 -0.015 0.000 0.774 68 P CB 0.010 31.702 31.700 -0.014 0.000 0.999 69 N N -0.921 117.692 118.700 -0.145 0.000 2.184 69 N HA 0.165 4.906 4.740 0.001 0.000 0.206 69 N C -0.681 174.227 175.510 -1.004 0.000 1.151 69 N CA -0.008 52.727 53.050 -0.525 0.000 0.878 69 N CB 0.289 38.415 38.487 -0.601 0.000 1.014 69 N HN -0.039 nan 8.380 nan 0.000 0.512 70 F N 0.038 119.972 119.950 -0.028 0.000 2.588 70 F HA 0.531 5.059 4.527 0.001 0.000 0.310 70 F C -0.334 175.428 175.800 -0.062 0.000 1.082 70 F CA -0.829 57.149 58.000 -0.037 0.000 0.929 70 F CB 1.664 40.650 39.000 -0.024 0.000 1.254 70 F HN -0.345 nan 8.300 nan 0.000 0.455 71 L N 2.269 123.545 121.223 0.089 0.000 2.333 71 L HA 0.866 5.206 4.340 0.001 0.000 0.263 71 L C -0.748 176.101 176.870 -0.036 0.000 1.014 71 L CA -0.866 53.964 54.840 -0.016 0.000 0.820 71 L CB 2.285 44.316 42.059 -0.047 0.000 1.352 71 L HN 0.899 nan 8.230 nan 0.000 0.421 72 C N -1.976 117.250 119.300 -0.123 0.000 3.291 72 C HA 0.706 5.166 4.460 0.001 0.000 0.316 72 C C 0.180 175.058 174.990 -0.187 0.000 1.391 72 C CA -0.880 58.012 59.018 -0.210 0.000 1.394 72 C CB 1.332 28.976 27.740 -0.159 0.000 1.744 72 C HN 0.755 nan 8.230 nan 0.000 0.461 73 S N 0.390 115.918 115.700 -0.286 0.000 2.573 73 S HA 0.373 4.843 4.470 0.001 0.000 0.277 73 S C 0.114 174.779 174.600 0.108 0.000 1.346 73 S CA -0.348 57.799 58.200 -0.088 0.000 1.034 73 S CB 0.571 63.717 63.200 -0.090 0.000 0.879 73 S HN 0.741 nan 8.310 nan 0.000 0.528 74 V N 3.341 123.311 119.914 0.094 0.000 2.583 74 V HA 0.252 4.373 4.120 0.001 0.000 0.287 74 V C 0.211 176.398 176.094 0.156 0.000 1.051 74 V CA -0.122 62.267 62.300 0.149 0.000 1.010 74 V CB 0.522 32.396 31.823 0.085 0.000 0.988 74 V HN 0.600 nan 8.190 nan 0.000 0.478 75 L N 5.834 127.165 121.223 0.181 0.000 2.334 75 L HA 0.526 4.867 4.340 0.001 0.000 0.270 75 L C -2.235 174.613 176.870 -0.037 0.000 1.018 75 L CA -1.974 52.889 54.840 0.039 0.000 0.811 75 L CB 1.946 44.005 42.059 0.000 0.000 1.271 75 L HN 0.451 nan 8.230 nan 0.000 0.443 76 P HA 0.046 nan 4.420 nan 0.000 0.265 76 P C 0.374 177.689 177.300 0.025 0.000 1.193 76 P CA -0.015 63.065 63.100 -0.033 0.000 0.765 76 P CB 0.599 32.279 31.700 -0.032 0.000 0.823 77 T N 0.256 114.854 114.554 0.073 0.000 2.833 77 T HA -0.156 4.194 4.350 0.001 0.000 0.269 77 T C 0.533 175.290 174.700 0.095 0.000 1.054 77 T CA 1.435 63.566 62.100 0.053 0.000 1.135 77 T CB -0.503 68.403 68.868 0.064 0.000 0.869 77 T HN 0.557 nan 8.240 nan 0.000 0.466 78 H N -1.322 117.783 119.070 0.059 0.000 2.771 78 H HA 0.446 5.003 4.556 0.001 0.000 0.361 78 H C -1.729 173.741 175.328 0.236 0.000 1.108 78 H CA -1.134 54.953 56.048 0.066 0.000 1.201 78 H CB 1.522 31.297 29.762 0.023 0.000 1.681 78 H HN 0.227 nan 8.280 nan 0.000 0.534 79 W N 5.531 126.924 121.300 0.155 0.000 3.137 79 W HA 0.277 4.937 4.660 0.000 0.000 0.324 79 W C -1.415 175.108 176.519 0.006 0.000 1.253 79 W CA -0.839 56.492 57.345 -0.023 0.000 1.183 79 W CB 2.219 31.649 29.460 -0.049 0.000 1.424 79 W HN 0.581 nan 8.180 nan 0.000 0.566 80 R N 2.804 122.982 120.500 -0.536 0.000 2.357 80 R HA 0.330 4.670 4.340 0.001 0.000 0.296 80 R C 0.042 176.327 176.300 -0.025 0.000 1.052 80 R CA -0.194 55.733 56.100 -0.288 0.000 0.988 80 R CB 0.978 31.020 30.300 -0.431 0.000 1.025 80 R HN 0.535 nan 8.270 nan 0.000 0.469 81 C N 5.328 124.657 119.300 0.049 0.000 2.465 81 C HA -0.027 4.434 4.460 0.001 0.000 0.402 81 C C 1.098 176.153 174.990 0.109 0.000 1.448 81 C CA 0.989 60.078 59.018 0.118 0.000 1.589 81 C CB -1.379 26.411 27.740 0.083 0.000 2.535 81 C HN 1.148 nan 8.230 nan 0.000 0.600 82 N N 0.988 119.786 118.700 0.165 0.000 2.815 82 N HA -0.235 4.505 4.740 0.001 0.000 0.247 82 N C -0.194 175.408 175.510 0.155 0.000 1.030 82 N CA 1.805 54.938 53.050 0.137 0.000 0.881 82 N CB -1.091 37.444 38.487 0.080 0.000 1.134 82 N HN 0.964 nan 8.380 nan 0.000 0.582 83 K N 0.642 121.167 120.400 0.209 0.000 2.258 83 K HA 0.248 4.569 4.320 0.001 0.000 0.284 83 K C -0.384 176.513 176.600 0.495 0.000 1.051 83 K CA -0.224 56.212 56.287 0.249 0.000 0.923 83 K CB 0.535 33.053 32.500 0.029 0.000 1.046 83 K HN 0.098 nan 8.250 nan 0.000 0.474 84 T N 4.178 118.940 114.554 0.347 0.000 2.939 84 T HA -0.008 4.342 4.350 0.001 0.000 0.319 84 T C 0.450 175.359 174.700 0.348 0.000 1.082 84 T CA 0.053 62.325 62.100 0.287 0.000 1.133 84 T CB 0.171 69.154 68.868 0.192 0.000 1.019 84 T HN 0.423 nan 8.240 nan 0.000 0.548 85 L N 5.998 127.272 121.223 0.086 0.000 2.397 85 L HA 0.188 4.528 4.340 0.001 0.000 0.271 85 L C -0.618 176.139 176.870 -0.188 0.000 1.148 85 L CA -1.714 52.967 54.840 -0.266 0.000 0.825 85 L CB 0.572 42.515 42.059 -0.192 0.000 1.117 85 L HN 0.542 nan 8.230 nan 0.000 0.456 86 P HA -0.103 nan 4.420 nan 0.000 0.221 86 P C -0.236 177.026 177.300 -0.064 0.000 1.145 86 P CA 1.201 64.213 63.100 -0.147 0.000 0.795 86 P CB -0.031 31.537 31.700 -0.221 0.000 0.775 87 I N -5.103 115.419 120.570 -0.081 0.000 2.969 87 I HA 0.706 4.876 4.170 0.001 0.000 0.307 87 I C -0.865 175.275 176.117 0.039 0.000 1.149 87 I CA -2.316 58.979 61.300 -0.007 0.000 1.008 87 I CB 1.263 39.261 38.000 -0.003 0.000 1.232 87 I HN -0.249 nan 8.210 nan 0.000 0.435 88 A N 3.417 126.276 122.820 0.064 0.000 2.396 88 A HA 0.448 4.768 4.320 0.001 0.000 0.279 88 A C -0.424 177.253 177.584 0.155 0.000 1.165 88 A CA -0.116 51.989 52.037 0.113 0.000 0.824 88 A CB -0.592 18.462 19.000 0.090 0.000 1.100 88 A HN 0.657 nan 8.150 nan 0.000 0.516 89 F N 3.215 123.204 119.950 0.064 0.000 2.578 89 F HA 0.328 4.855 4.527 0.001 0.000 0.381 89 F C 0.440 176.338 175.800 0.164 0.000 1.069 89 F CA 0.778 58.807 58.000 0.048 0.000 1.231 89 F CB 0.455 39.421 39.000 -0.058 0.000 1.086 89 F HN 0.536 nan 8.300 nan 0.000 0.564 90 K N 4.872 124.931 120.400 -0.569 0.000 2.375 90 K HA 0.672 4.993 4.320 0.001 0.000 0.249 90 K C -1.610 174.664 176.600 -0.543 0.000 0.942 90 K CA -1.134 54.965 56.287 -0.315 0.000 0.806 90 K CB 2.660 35.077 32.500 -0.138 0.000 1.227 90 K HN 0.328 nan 8.250 nan 0.000 0.430 91 V N 2.508 122.328 119.914 -0.157 0.000 2.444 91 V HA 0.285 4.405 4.120 0.001 0.000 0.294 91 V C -0.673 175.456 176.094 0.058 0.000 1.022 91 V CA -0.902 61.361 62.300 -0.062 0.000 0.850 91 V CB 1.767 33.669 31.823 0.132 0.000 0.992 91 V HN 0.469 nan 8.190 nan 0.000 0.426 92 V N 4.487 124.436 119.914 0.058 0.000 2.370 92 V HA 0.681 4.802 4.120 0.001 0.000 0.283 92 V C 0.570 176.722 176.094 0.096 0.000 1.023 92 V CA -0.528 61.807 62.300 0.059 0.000 0.857 92 V CB 1.651 33.467 31.823 -0.010 0.000 0.985 92 V HN 0.965 nan 8.190 nan 0.000 0.443 93 A N 5.234 128.100 122.820 0.077 0.000 2.328 93 A HA 0.655 4.976 4.320 0.001 0.000 0.284 93 A C 0.754 178.210 177.584 -0.212 0.000 1.160 93 A CA -0.344 51.618 52.037 -0.125 0.000 0.818 93 A CB 0.479 19.496 19.000 0.029 0.000 1.087 93 A HN 0.868 nan 8.150 nan 0.000 0.504 94 L N 3.045 124.050 121.223 -0.363 0.000 2.051 94 L HA 0.134 4.474 4.340 0.001 0.000 0.202 94 L C 1.948 178.703 176.870 -0.191 0.000 1.097 94 L CA 0.781 55.483 54.840 -0.230 0.000 0.762 94 L CB -0.903 41.019 42.059 -0.229 0.000 0.913 94 L HN 0.805 nan 8.230 nan 0.000 0.447 95 G N -0.002 108.660 108.800 -0.229 0.000 2.614 95 G HA2 0.012 3.973 3.960 0.001 0.000 0.239 95 G HA3 0.012 3.973 3.960 0.001 0.000 0.239 95 G C -0.822 174.014 174.900 -0.108 0.000 1.240 95 G CA -0.453 44.559 45.100 -0.146 0.000 0.842 95 G HN 0.218 nan 8.290 nan 0.000 0.584 96 D N -0.676 119.688 120.400 -0.060 0.000 2.531 96 D HA 0.242 4.882 4.640 0.001 0.000 0.239 96 D C 0.051 176.346 176.300 -0.007 0.000 1.144 96 D CA 0.622 54.604 54.000 -0.029 0.000 0.869 96 D CB 1.137 41.926 40.800 -0.018 0.000 1.160 96 D HN 0.062 nan 8.370 nan 0.000 0.484 97 V N 5.358 125.280 119.914 0.013 0.000 2.524 97 V HA 0.276 4.397 4.120 0.001 0.000 0.297 97 V C -2.113 174.007 176.094 0.043 0.000 1.035 97 V CA -1.574 60.756 62.300 0.051 0.000 0.867 97 V CB 2.020 33.906 31.823 0.105 0.000 1.004 97 V HN 0.488 nan 8.190 nan 0.000 0.426 98 P HA 0.056 nan 4.420 nan 0.000 0.264 98 P C -0.442 176.875 177.300 0.030 0.000 1.183 98 P CA -0.017 63.101 63.100 0.029 0.000 0.763 98 P CB 0.652 32.370 31.700 0.029 0.000 0.807 99 D N 1.478 121.889 120.400 0.018 0.000 2.419 99 D HA 0.197 4.837 4.640 0.001 0.000 0.236 99 D C 1.695 178.001 176.300 0.011 0.000 1.165 99 D CA 1.557 55.564 54.000 0.012 0.000 0.882 99 D CB 0.097 40.900 40.800 0.004 0.000 1.201 99 D HN 0.702 nan 8.370 nan 0.000 0.443 100 G N 1.297 110.100 108.800 0.005 0.000 2.241 100 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 100 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 100 G C 0.560 175.467 174.900 0.012 0.000 0.998 100 G CA 0.360 45.459 45.100 -0.001 0.000 0.621 100 G HN 0.597 nan 8.290 nan 0.000 0.519 101 T N 2.772 117.347 114.554 0.035 0.000 2.831 101 T HA 0.412 4.762 4.350 0.001 0.000 0.291 101 T C 0.984 175.729 174.700 0.076 0.000 0.981 101 T CA 0.101 62.243 62.100 0.069 0.000 1.174 101 T CB 0.741 69.664 68.868 0.092 0.000 0.929 101 T HN 0.381 nan 8.240 nan 0.000 0.532 102 L N 3.898 125.182 121.223 0.102 0.000 2.456 102 L HA 0.355 4.696 4.340 0.001 0.000 0.272 102 L C 0.042 177.078 176.870 0.276 0.000 1.189 102 L CA -0.328 54.578 54.840 0.109 0.000 0.846 102 L CB 0.483 42.539 42.059 -0.005 0.000 1.111 102 L HN 0.348 nan 8.230 nan 0.000 0.475 103 V N 1.327 121.348 119.914 0.178 0.000 2.709 103 V HA 0.616 4.736 4.120 0.001 0.000 0.308 103 V C -0.079 176.207 176.094 0.320 0.000 1.062 103 V CA -0.559 61.880 62.300 0.231 0.000 0.901 103 V CB 2.233 34.149 31.823 0.154 0.000 1.003 103 V HN 0.913 nan 8.190 nan 0.000 0.425 104 T N 0.842 115.638 114.554 0.403 0.000 2.896 104 T HA 0.850 5.201 4.350 0.001 0.000 0.297 104 T C -1.084 173.775 174.700 0.264 0.000 1.108 104 T CA -0.773 61.566 62.100 0.398 0.000 1.004 104 T CB 1.955 71.032 68.868 0.348 0.000 1.159 104 T HN 0.362 nan 8.240 nan 0.000 0.499 105 V N 2.577 122.580 119.914 0.147 0.000 2.604 105 V HA 0.687 4.807 4.120 0.001 0.000 0.305 105 V C -0.348 175.664 176.094 -0.136 0.000 1.043 105 V CA -0.784 61.461 62.300 -0.092 0.000 0.888 105 V CB 1.650 33.237 31.823 -0.393 0.000 0.995 105 V HN 0.959 nan 8.190 nan 0.000 0.429 106 M N 3.038 122.550 119.600 -0.146 0.000 2.593 106 M HA 0.879 5.360 4.480 0.001 0.000 0.290 106 M C -0.720 175.460 176.300 -0.201 0.000 1.244 106 M CA -0.611 54.591 55.300 -0.163 0.000 0.857 106 M CB 2.634 35.186 32.600 -0.081 0.000 1.738 106 M HN 0.716 nan 8.290 nan 0.000 0.461 107 A N 0.712 123.365 122.820 -0.278 0.000 2.475 107 A HA 1.039 5.360 4.320 0.001 0.000 0.301 107 A C -0.692 176.674 177.584 -0.363 0.000 1.059 107 A CA -0.360 51.458 52.037 -0.365 0.000 0.710 107 A CB 2.062 20.683 19.000 -0.630 0.000 1.288 107 A HN 1.013 nan 8.150 nan 0.000 0.408 108 G N 0.494 109.232 108.800 -0.103 0.000 2.451 108 G HA2 0.664 4.624 3.960 0.001 0.000 0.292 108 G HA3 0.664 4.624 3.960 0.001 0.000 0.292 108 G C -1.754 173.346 174.900 0.334 0.000 1.427 108 G CA 0.030 45.221 45.100 0.153 0.000 0.792 108 G HN 1.822 nan 8.290 nan 0.000 0.498 109 N N -1.543 117.329 118.700 0.287 0.000 3.356 109 N HA 0.183 4.923 4.740 0.001 0.000 0.246 109 N C 0.580 176.185 175.510 0.158 0.000 1.480 109 N CA 0.183 53.350 53.050 0.196 0.000 0.877 109 N CB 0.335 38.906 38.487 0.140 0.000 1.431 109 N HN 0.573 nan 8.380 nan 0.000 0.500 110 D N -0.049 120.416 120.400 0.109 0.000 2.157 110 D HA -0.278 4.362 4.640 0.001 0.000 0.191 110 D C 0.668 177.029 176.300 0.102 0.000 1.004 110 D CA 1.785 55.842 54.000 0.095 0.000 0.854 110 D CB -0.022 40.811 40.800 0.055 0.000 0.936 110 D HN 0.679 nan 8.370 nan 0.000 0.446 111 E N 0.542 120.783 120.200 0.069 0.000 2.004 111 E HA -0.070 4.281 4.350 0.001 0.000 0.193 111 E C 0.845 177.488 176.600 0.072 0.000 0.985 111 E CA 0.298 56.730 56.400 0.053 0.000 0.832 111 E CB -0.198 29.501 29.700 -0.001 0.000 0.787 111 E HN 0.134 nan 8.360 nan 0.000 0.466 112 N N 0.909 119.649 118.700 0.067 0.000 2.469 112 N HA -0.026 4.715 4.740 0.001 0.000 0.239 112 N C 0.071 175.613 175.510 0.053 0.000 1.053 112 N CA -0.042 53.017 53.050 0.015 0.000 0.937 112 N CB 0.312 38.878 38.487 0.131 0.000 1.163 112 N HN 0.182 nan 8.380 nan 0.000 0.509 113 Y N 1.640 121.999 120.300 0.099 0.000 2.632 113 Y HA 0.254 4.804 4.550 0.001 0.000 0.301 113 Y C 0.430 176.355 175.900 0.040 0.000 1.172 113 Y CA -0.462 57.682 58.100 0.073 0.000 1.328 113 Y CB 0.030 38.519 38.460 0.047 0.000 1.016 113 Y HN 0.322 nan 8.280 nan 0.000 0.529 114 S N 0.618 116.211 115.700 -0.178 0.000 2.689 114 S HA 0.636 5.106 4.470 0.001 0.000 0.151 114 S C -0.423 174.062 174.600 -0.191 0.000 1.155 114 S CA -0.428 57.708 58.200 -0.106 0.000 1.144 114 S CB -0.885 62.337 63.200 0.037 0.000 1.526 114 S HN 0.694 nan 8.310 nan 0.000 0.419 115 A N 2.337 125.008 122.820 -0.248 0.000 2.520 115 A HA 0.380 4.700 4.320 0.001 0.000 0.235 115 A C 0.406 177.861 177.584 -0.215 0.000 1.065 115 A CA 0.013 51.898 52.037 -0.253 0.000 0.764 115 A CB 0.116 18.734 19.000 -0.637 0.000 1.002 115 A HN 0.822 nan 8.150 nan 0.000 0.502 116 E N 1.318 121.444 120.200 -0.124 0.000 2.360 116 E HA 0.454 4.805 4.350 0.001 0.000 0.269 116 E C -1.058 175.450 176.600 -0.153 0.000 1.022 116 E CA -0.127 56.209 56.400 -0.108 0.000 0.887 116 E CB 0.325 29.993 29.700 -0.053 0.000 0.990 116 E HN 0.550 nan 8.360 nan 0.000 0.426 117 L N 3.680 124.795 121.223 -0.181 0.000 2.354 117 L HA 0.582 4.922 4.340 0.001 0.000 0.264 117 L C -0.178 176.594 176.870 -0.162 0.000 1.008 117 L CA -1.239 53.447 54.840 -0.258 0.000 0.819 117 L CB 2.063 43.896 42.059 -0.378 0.000 1.339 117 L HN 0.485 nan 8.230 nan 0.000 0.420 118 R N 2.142 122.545 120.500 -0.162 0.000 2.494 118 R HA 0.329 4.670 4.340 0.001 0.000 0.305 118 R C -0.673 175.594 176.300 -0.056 0.000 0.959 118 R CA -0.747 55.306 56.100 -0.077 0.000 0.864 118 R CB 1.444 31.721 30.300 -0.037 0.000 1.159 118 R HN 0.678 nan 8.270 nan 0.000 0.446 119 N N 1.098 119.791 118.700 -0.012 0.000 2.714 119 N HA -0.198 4.543 4.740 0.001 0.000 0.253 119 N C -0.141 175.434 175.510 0.108 0.000 1.024 119 N CA 1.049 54.122 53.050 0.038 0.000 0.726 119 N CB -0.799 37.721 38.487 0.054 0.000 0.908 119 N HN 0.734 nan 8.380 nan 0.000 0.542 120 A N -0.773 122.092 122.820 0.075 0.000 2.411 120 A HA 0.283 4.604 4.320 0.001 0.000 0.251 120 A C 0.585 178.376 177.584 0.346 0.000 1.317 120 A CA 0.314 52.448 52.037 0.162 0.000 0.904 120 A CB 0.421 19.396 19.000 -0.042 0.000 0.993 120 A HN 0.222 nan 8.150 nan 0.000 0.504 121 T N 0.359 115.035 114.554 0.203 0.000 2.861 121 T HA 0.714 5.065 4.350 0.001 0.000 0.287 121 T C -0.289 174.245 174.700 -0.277 0.000 1.003 121 T CA 0.241 62.359 62.100 0.030 0.000 0.977 121 T CB 1.668 70.529 68.868 -0.012 0.000 0.996 121 T HN 0.697 nan 8.240 nan 0.000 0.448 122 A N 1.741 124.263 122.820 -0.498 0.000 2.588 122 A HA 1.006 5.326 4.320 0.001 0.000 0.290 122 A C -1.606 175.785 177.584 -0.321 0.000 1.136 122 A CA -0.826 50.851 52.037 -0.600 0.000 0.681 122 A CB 1.202 19.421 19.000 -1.302 0.000 1.282 122 A HN 1.151 nan 8.150 nan 0.000 0.421 123 A N 0.497 123.180 122.820 -0.230 0.000 2.435 123 A HA 0.701 5.021 4.320 0.001 0.000 0.304 123 A C -0.378 177.162 177.584 -0.075 0.000 1.064 123 A CA -0.611 51.361 52.037 -0.108 0.000 0.727 123 A CB 0.934 19.888 19.000 -0.076 0.000 1.284 123 A HN 0.772 nan 8.150 nan 0.000 0.415 124 M N 1.441 121.029 119.600 -0.019 0.000 2.245 124 M HA 0.239 4.719 4.480 0.001 0.000 0.344 124 M C 0.033 176.330 176.300 -0.004 0.000 1.170 124 M CA 0.818 56.121 55.300 0.005 0.000 1.135 124 M CB 0.240 32.866 32.600 0.044 0.000 1.574 124 M HN 0.691 nan 8.290 nan 0.000 0.452 125 K N 3.400 123.798 120.400 -0.003 0.000 2.716 125 K HA 0.186 4.506 4.320 0.001 0.000 0.249 125 K C -0.890 175.709 176.600 -0.001 0.000 1.004 125 K CA -0.274 56.009 56.287 -0.006 0.000 0.968 125 K CB 0.544 33.035 32.500 -0.014 0.000 1.214 125 K HN 0.742 nan 8.250 nan 0.000 0.476 126 N N 4.589 123.289 118.700 0.001 0.000 2.746 126 N HA -0.171 4.569 4.740 0.001 0.000 0.250 126 N C -0.666 174.845 175.510 0.001 0.000 1.055 126 N CA 1.175 54.225 53.050 -0.001 0.000 0.699 126 N CB -0.503 37.981 38.487 -0.004 0.000 0.919 126 N HN 0.861 nan 8.380 nan 0.000 0.548 127 Q N -4.547 115.259 119.800 0.010 0.000 2.324 127 Q HA -0.199 4.141 4.340 0.001 0.000 0.200 127 Q C -0.442 175.575 176.000 0.029 0.000 0.645 127 Q CA 1.260 57.072 55.803 0.015 0.000 1.377 127 Q CB -1.652 27.080 28.738 -0.010 0.000 1.486 127 Q HN 0.473 nan 8.270 nan 0.000 0.796 128 V N 0.212 120.140 119.914 0.023 0.000 2.531 128 V HA 0.784 4.904 4.120 0.001 0.000 0.301 128 V C -0.161 175.943 176.094 0.017 0.000 1.034 128 V CA -0.268 62.046 62.300 0.022 0.000 0.865 128 V CB 1.991 33.816 31.823 0.003 0.000 0.995 128 V HN 0.224 nan 8.190 nan 0.000 0.424 129 A N 5.180 128.020 122.820 0.035 0.000 2.316 129 A HA 0.669 4.989 4.320 0.001 0.000 0.324 129 A C -0.052 177.537 177.584 0.009 0.000 1.375 129 A CA -0.549 51.477 52.037 -0.017 0.000 0.882 129 A CB 0.299 19.308 19.000 0.015 0.000 1.152 129 A HN 0.813 nan 8.150 nan 0.000 0.512 130 R N 2.657 123.132 120.500 -0.041 0.000 2.254 130 R HA 0.491 4.832 4.340 0.001 0.000 0.318 130 R C -1.541 174.760 176.300 0.002 0.000 1.031 130 R CA -0.356 55.772 56.100 0.045 0.000 0.905 130 R CB 0.368 30.680 30.300 0.021 0.000 1.050 130 R HN 0.505 nan 8.270 nan 0.000 0.456 131 F N 3.207 123.199 119.950 0.070 0.000 2.411 131 F HA 0.178 4.705 4.527 0.001 0.000 0.355 131 F C 0.849 176.697 175.800 0.081 0.000 1.117 131 F CA -0.653 57.413 58.000 0.109 0.000 1.139 131 F CB 0.841 39.980 39.000 0.231 0.000 1.120 131 F HN 0.435 nan 8.300 nan 0.000 0.493 132 N N 3.522 122.308 118.700 0.144 0.000 2.399 132 N HA -0.001 4.739 4.740 0.001 0.000 0.259 132 N C -0.170 175.411 175.510 0.117 0.000 1.160 132 N CA 0.300 53.409 53.050 0.100 0.000 0.946 132 N CB -0.174 38.336 38.487 0.039 0.000 1.156 132 N HN 0.621 nan 8.380 nan 0.000 0.489 133 D N 1.787 122.258 120.400 0.119 0.000 2.697 133 D HA -0.240 4.400 4.640 0.001 0.000 0.235 133 D C -0.472 175.882 176.300 0.091 0.000 1.167 133 D CA 0.320 54.380 54.000 0.101 0.000 0.656 133 D CB -0.915 39.930 40.800 0.076 0.000 1.025 133 D HN 0.546 nan 8.370 nan 0.000 0.419 134 L N 0.716 122.006 121.223 0.112 0.000 2.514 134 L HA 0.357 4.697 4.340 0.001 0.000 0.280 134 L C 0.187 177.030 176.870 -0.046 0.000 1.223 134 L CA 0.787 55.630 54.840 0.004 0.000 0.864 134 L CB 0.503 42.519 42.059 -0.070 0.000 1.118 134 L HN 0.283 nan 8.230 nan 0.000 0.494 135 R N 3.972 124.382 120.500 -0.149 0.000 2.522 135 R HA 0.363 4.704 4.340 0.001 0.000 0.283 135 R C -1.600 174.600 176.300 -0.166 0.000 1.074 135 R CA -0.593 55.483 56.100 -0.040 0.000 0.925 135 R CB 1.103 31.432 30.300 0.049 0.000 1.205 135 R HN 0.528 nan 8.270 nan 0.000 0.436 136 F N 3.774 123.737 119.950 0.022 0.000 2.405 136 F HA 0.143 4.671 4.527 0.000 0.000 0.358 136 F C 1.270 177.115 175.800 0.075 0.000 1.151 136 F CA -0.331 57.684 58.000 0.024 0.000 1.161 136 F CB 0.921 39.975 39.000 0.091 0.000 1.245 136 F HN 0.266 nan 8.300 nan 0.000 0.545 137 V N 2.433 122.425 119.914 0.130 0.000 2.331 137 V HA 0.044 4.164 4.120 0.001 0.000 0.242 137 V C 1.795 177.969 176.094 0.133 0.000 1.034 137 V CA 1.052 63.417 62.300 0.109 0.000 1.027 137 V CB -0.940 30.907 31.823 0.039 0.000 0.667 137 V HN 0.779 nan 8.190 nan 0.000 0.457 138 G N 1.481 110.347 108.800 0.111 0.000 2.630 138 G HA2 0.321 4.282 3.960 0.001 0.000 0.236 138 G HA3 0.321 4.282 3.960 0.001 0.000 0.236 138 G C -0.025 175.071 174.900 0.326 0.000 1.248 138 G CA -0.262 44.929 45.100 0.152 0.000 0.844 138 G HN 0.631 nan 8.290 nan 0.000 0.588 139 R N -0.880 119.787 120.500 0.277 0.000 2.854 139 R HA 0.546 4.887 4.340 0.001 0.000 0.271 139 R C 0.243 176.557 176.300 0.023 0.000 0.994 139 R CA -0.448 55.770 56.100 0.198 0.000 0.945 139 R CB 1.495 31.839 30.300 0.075 0.000 1.194 139 R HN 0.437 nan 8.270 nan 0.000 0.476 140 S N 0.152 115.615 115.700 -0.395 0.000 2.660 140 S HA 0.176 4.647 4.470 0.001 0.000 0.227 140 S C 1.217 175.655 174.600 -0.270 0.000 0.948 140 S CA -0.165 57.704 58.200 -0.553 0.000 0.948 140 S CB -0.286 62.297 63.200 -1.029 0.000 0.779 140 S HN 1.058 nan 8.310 nan 0.000 0.487 141 G N 3.188 111.894 108.800 -0.156 0.000 2.616 141 G HA2 -0.416 3.544 3.960 0.001 0.000 0.361 141 G HA3 -0.416 3.544 3.960 0.001 0.000 0.361 141 G C 0.570 175.398 174.900 -0.120 0.000 1.361 141 G CA 0.760 45.799 45.100 -0.102 0.000 0.969 141 G HN 0.561 nan 8.290 nan 0.000 0.528 142 R N 1.480 121.927 120.500 -0.088 0.000 2.325 142 R HA 0.295 4.635 4.340 0.001 0.000 0.214 142 R C 1.429 177.674 176.300 -0.092 0.000 0.961 142 R CA 0.870 56.919 56.100 -0.084 0.000 1.086 142 R CB -0.789 29.479 30.300 -0.055 0.000 1.037 142 R HN 0.672 nan 8.270 nan 0.000 0.493 143 G N -0.404 108.328 108.800 -0.114 0.000 2.702 143 G HA2 0.397 4.357 3.960 0.001 0.000 0.254 143 G HA3 0.397 4.357 3.960 0.001 0.000 0.254 143 G C -0.668 174.144 174.900 -0.145 0.000 1.380 143 G CA -0.314 44.722 45.100 -0.107 0.000 1.042 143 G HN 0.316 nan 8.290 nan 0.000 0.557 144 K N -0.595 119.731 120.400 -0.122 0.000 2.229 144 K HA 0.475 4.796 4.320 0.001 0.000 0.250 144 K C 1.067 177.532 176.600 -0.225 0.000 1.016 144 K CA 0.497 56.705 56.287 -0.131 0.000 0.866 144 K CB -0.494 31.965 32.500 -0.069 0.000 1.028 144 K HN 1.522 nan 8.250 nan 0.000 0.514 145 S N -0.994 114.582 115.700 -0.206 0.000 2.707 145 S HA 0.726 5.196 4.470 0.001 0.000 0.276 145 S C -0.102 174.366 174.600 -0.220 0.000 1.179 145 S CA -0.758 57.264 58.200 -0.296 0.000 0.992 145 S CB 0.412 63.485 63.200 -0.212 0.000 1.030 145 S HN 0.413 nan 8.310 nan 0.000 0.554 146 F N 0.790 120.673 119.950 -0.111 0.000 2.406 146 F HA 0.390 4.917 4.527 0.000 0.000 0.327 146 F C 1.231 176.966 175.800 -0.108 0.000 1.153 146 F CA -0.389 57.560 58.000 -0.084 0.000 1.218 146 F CB 0.546 39.506 39.000 -0.066 0.000 1.215 146 F HN 0.501 nan 8.300 nan 0.000 0.570 147 T N 4.157 118.820 114.554 0.182 0.000 2.779 147 T HA 0.506 4.856 4.350 0.001 0.000 0.280 147 T C -0.179 174.498 174.700 -0.040 0.000 0.987 147 T CA -0.596 61.499 62.100 -0.009 0.000 0.966 147 T CB 0.637 69.482 68.868 -0.038 0.000 0.933 147 T HN 0.245 nan 8.240 nan 0.000 0.442 148 L N 2.719 123.899 121.223 -0.072 0.000 2.334 148 L HA 0.504 4.844 4.340 0.001 0.000 0.277 148 L C 0.379 177.221 176.870 -0.048 0.000 1.075 148 L CA -0.557 54.256 54.840 -0.044 0.000 0.804 148 L CB 1.377 43.446 42.059 0.017 0.000 1.174 148 L HN 0.569 nan 8.230 nan 0.000 0.438 149 T N 4.033 118.550 114.554 -0.062 0.000 2.833 149 T HA 0.515 4.865 4.350 0.001 0.000 0.297 149 T C -0.160 174.506 174.700 -0.056 0.000 1.015 149 T CA -0.273 61.791 62.100 -0.060 0.000 0.963 149 T CB 0.667 69.500 68.868 -0.059 0.000 0.955 149 T HN 0.256 nan 8.240 nan 0.000 0.449 150 I N 3.527 124.062 120.570 -0.058 0.000 2.312 150 I HA 0.315 4.485 4.170 0.001 0.000 0.290 150 I C 0.258 176.262 176.117 -0.189 0.000 1.008 150 I CA -0.515 60.741 61.300 -0.072 0.000 1.226 150 I CB 1.328 39.295 38.000 -0.054 0.000 1.371 150 I HN 0.457 nan 8.210 nan 0.000 0.468 151 T N 5.856 120.301 114.554 -0.183 0.000 2.770 151 T HA 0.392 4.742 4.350 0.001 0.000 0.283 151 T C -0.145 174.285 174.700 -0.450 0.000 0.988 151 T CA -0.470 61.390 62.100 -0.400 0.000 0.957 151 T CB 1.710 70.258 68.868 -0.533 0.000 0.930 151 T HN 0.160 nan 8.240 nan 0.000 0.443 152 V N 4.489 124.093 119.914 -0.517 0.000 2.333 152 V HA 0.311 4.431 4.120 0.001 0.000 0.274 152 V C -0.297 175.609 176.094 -0.313 0.000 1.028 152 V CA -0.732 61.380 62.300 -0.314 0.000 0.851 152 V CB 0.227 31.847 31.823 -0.339 0.000 1.000 152 V HN 0.862 nan 8.190 nan 0.000 0.456 153 F N 4.037 123.978 119.950 -0.015 0.000 2.662 153 F HA 0.178 4.705 4.527 0.000 0.000 0.365 153 F C 1.572 177.381 175.800 0.016 0.000 1.222 153 F CA -0.279 57.721 58.000 -0.000 0.000 1.315 153 F CB -0.547 38.451 39.000 -0.004 0.000 1.711 153 F HN 0.582 nan 8.300 nan 0.000 0.651 154 T N -2.467 112.142 114.554 0.092 0.000 2.867 154 T HA 0.339 4.690 4.350 0.001 0.000 0.286 154 T C 0.124 174.871 174.700 0.078 0.000 1.022 154 T CA -1.056 61.098 62.100 0.090 0.000 0.933 154 T CB 0.946 69.861 68.868 0.079 0.000 1.280 154 T HN 0.152 nan 8.240 nan 0.000 0.566 155 N N 2.620 121.357 118.700 0.062 0.000 2.569 155 N HA 0.368 5.109 4.740 0.001 0.000 0.254 155 N C -2.200 173.333 175.510 0.038 0.000 1.004 155 N CA -0.858 52.224 53.050 0.053 0.000 0.904 155 N CB 1.387 39.904 38.487 0.050 0.000 1.165 155 N HN 0.652 nan 8.380 nan 0.000 0.513 156 P HA 0.451 nan 4.420 nan 0.000 0.277 156 P C -2.819 174.487 177.300 0.010 0.000 1.271 156 P CA -1.090 62.026 63.100 0.027 0.000 0.795 156 P CB -0.089 31.622 31.700 0.018 0.000 1.101 157 P HA 0.155 nan 4.420 nan 0.000 0.269 157 P C -0.634 176.597 177.300 -0.114 0.000 1.215 157 P CA 0.237 63.257 63.100 -0.133 0.000 0.780 157 P CB 0.321 31.873 31.700 -0.247 0.000 0.898 158 Q N 0.520 120.229 119.800 -0.151 0.000 2.322 158 Q HA 0.529 4.869 4.340 0.001 0.000 0.265 158 Q C -1.118 174.755 176.000 -0.211 0.000 0.985 158 Q CA -0.878 54.879 55.803 -0.076 0.000 0.849 158 Q CB 1.870 30.666 28.738 0.097 0.000 1.274 158 Q HN 0.162 nan 8.270 nan 0.000 0.449 159 V N 1.147 120.981 119.914 -0.135 0.000 2.555 159 V HA 0.842 4.962 4.120 0.001 0.000 0.302 159 V C -0.704 175.334 176.094 -0.095 0.000 1.038 159 V CA -0.754 61.447 62.300 -0.165 0.000 0.887 159 V CB 1.713 33.464 31.823 -0.120 0.000 0.991 159 V HN 0.831 nan 8.190 nan 0.000 0.434 160 A N 2.693 125.438 122.820 -0.125 0.000 2.374 160 A HA 0.854 5.175 4.320 0.001 0.000 0.305 160 A C -0.095 177.479 177.584 -0.018 0.000 1.053 160 A CA -0.463 51.556 52.037 -0.031 0.000 0.726 160 A CB 1.640 20.634 19.000 -0.009 0.000 1.229 160 A HN 0.921 nan 8.150 nan 0.000 0.431 161 T N -0.914 113.646 114.554 0.010 0.000 2.943 161 T HA 0.640 4.991 4.350 0.001 0.000 0.284 161 T C -0.934 173.809 174.700 0.071 0.000 1.015 161 T CA -0.537 61.542 62.100 -0.036 0.000 1.042 161 T CB 1.416 70.186 68.868 -0.164 0.000 1.055 161 T HN 0.865 nan 8.240 nan 0.000 0.500 162 Y N 1.818 122.038 120.300 -0.133 0.000 2.373 162 Y HA 0.379 4.929 4.550 0.001 0.000 0.327 162 Y C -0.918 174.935 175.900 -0.078 0.000 1.036 162 Y CA -1.858 56.225 58.100 -0.028 0.000 1.265 162 Y CB 0.070 38.552 38.460 0.037 0.000 1.108 162 Y HN 0.893 nan 8.280 nan 0.000 0.471 163 H N 3.983 123.185 119.070 0.220 0.000 2.551 163 H HA 0.464 5.020 4.556 0.000 0.000 0.358 163 H C 0.192 175.493 175.328 -0.045 0.000 1.151 163 H CA 0.241 56.326 56.048 0.061 0.000 1.374 163 H CB 0.686 30.494 29.762 0.076 0.000 1.473 163 H HN 0.552 nan 8.280 nan 0.000 0.574 164 R N 0.723 121.258 120.500 0.058 0.000 3.387 164 R HA -0.278 4.062 4.340 0.001 0.000 0.254 164 R C 0.697 176.882 176.300 -0.192 0.000 1.006 164 R CA 0.340 56.414 56.100 -0.042 0.000 0.677 164 R CB -1.663 28.643 30.300 0.010 0.000 1.063 164 R HN 0.720 nan 8.270 nan 0.000 0.453 165 A N 0.505 123.077 122.820 -0.413 0.000 1.855 165 A HA 0.190 4.510 4.320 0.001 0.000 0.213 165 A C 1.127 178.463 177.584 -0.413 0.000 1.195 165 A CA 1.239 52.791 52.037 -0.808 0.000 0.610 165 A CB 0.375 18.589 19.000 -1.310 0.000 0.837 165 A HN 0.437 nan 8.150 nan 0.000 0.444 166 I N -1.441 118.946 120.570 -0.304 0.000 2.827 166 I HA 0.407 4.577 4.170 0.001 0.000 0.298 166 I C -1.312 174.668 176.117 -0.229 0.000 1.235 166 I CA -0.838 60.300 61.300 -0.270 0.000 1.021 166 I CB 2.042 39.757 38.000 -0.475 0.000 1.259 166 I HN 0.075 nan 8.210 nan 0.000 0.427 167 K N 7.752 128.032 120.400 -0.199 0.000 2.235 167 K HA 0.557 4.878 4.320 0.001 0.000 0.266 167 K C -1.589 174.930 176.600 -0.135 0.000 0.980 167 K CA -0.666 55.456 56.287 -0.274 0.000 0.849 167 K CB 1.190 33.481 32.500 -0.349 0.000 1.098 167 K HN 0.472 nan 8.250 nan 0.000 0.445 168 I N 4.426 124.887 120.570 -0.182 0.000 2.418 168 I HA 0.202 4.373 4.170 0.001 0.000 0.287 168 I C 0.316 176.434 176.117 0.003 0.000 1.008 168 I CA -0.421 60.898 61.300 0.031 0.000 1.104 168 I CB 1.211 39.328 38.000 0.195 0.000 1.264 168 I HN 0.772 nan 8.210 nan 0.000 0.438 169 T N 1.961 116.577 114.554 0.104 0.000 2.910 169 T HA 0.548 4.899 4.350 0.001 0.000 0.287 169 T C 1.094 175.827 174.700 0.056 0.000 1.050 169 T CA -0.646 61.497 62.100 0.072 0.000 1.011 169 T CB 1.966 70.922 68.868 0.146 0.000 1.195 169 T HN 0.125 nan 8.240 nan 0.000 0.540 170 V N 0.758 120.687 119.914 0.026 0.000 2.626 170 V HA -0.036 4.084 4.120 0.001 0.000 0.252 170 V C 1.654 177.731 176.094 -0.029 0.000 1.067 170 V CA 1.697 64.000 62.300 0.005 0.000 1.081 170 V CB -0.715 31.109 31.823 0.000 0.000 0.686 170 V HN 0.839 nan 8.190 nan 0.000 0.468 171 D N -0.822 119.555 120.400 -0.038 0.000 2.463 171 D HA 0.305 4.945 4.640 0.001 0.000 0.237 171 D C 1.351 177.535 176.300 -0.192 0.000 1.013 171 D CA 1.254 55.196 54.000 -0.096 0.000 0.910 171 D CB 0.567 41.323 40.800 -0.074 0.000 1.080 171 D HN 0.445 nan 8.370 nan 0.000 0.498 172 G N 1.556 110.251 108.800 -0.176 0.000 2.698 172 G HA2 -0.222 3.739 3.960 0.001 0.000 0.233 172 G HA3 -0.222 3.739 3.960 0.001 0.000 0.233 172 G C -2.483 171.995 174.900 -0.703 0.000 1.352 172 G CA -0.852 43.919 45.100 -0.549 0.000 0.879 172 G HN 0.062 nan 8.290 nan 0.000 0.567 173 P HA 0.185 nan 4.420 nan 0.000 0.269 173 P C 0.923 178.054 177.300 -0.281 0.000 1.211 173 P CA 0.300 63.132 63.100 -0.446 0.000 0.781 173 P CB 0.367 31.874 31.700 -0.321 0.000 0.877 174 R N 0.795 121.195 120.500 -0.165 0.000 1.909 174 R HA 0.129 4.470 4.340 0.001 0.000 0.173 174 R C 0.736 176.973 176.300 -0.105 0.000 1.536 174 R CA -0.019 56.009 56.100 -0.120 0.000 1.352 174 R CB -0.621 29.634 30.300 -0.074 0.000 0.888 174 R HN 0.523 nan 8.270 nan 0.000 0.503 175 E N 0.000 120.159 120.200 -0.069 0.000 2.725 175 E HA 0.000 4.350 4.350 0.001 0.000 0.291 175 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 175 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 175 E HN 0.000 nan 8.360 nan 0.000 0.440