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 1e8i_1_A DATA FIRST_RESID 83 DATA SEQUENCE SScSEDWVGY QRKcYFISTV KRSWTSAQNA cSEHGATLAV IDSEKDMNFL DATA SEQUENCE KRYAGREEHW VGLKKEPGHP WKWSNGKEFN NWFNVTGSDK cVFLKNTEVS DATA SEQUENCE SMEcEKNLYW IcNKPYK 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.516 174.600 -0.141 0.000 1.055 83 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 83 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 84 S N 0.484 116.045 115.700 -0.232 0.000 2.382 84 S HA 0.107 4.577 4.470 -0.000 0.000 0.228 84 S C 0.605 175.024 174.600 -0.301 0.000 1.027 84 S CA 1.157 59.114 58.200 -0.404 0.000 0.991 84 S CB -0.210 62.442 63.200 -0.912 0.000 0.823 84 S HN 0.685 nan 8.310 nan 0.000 0.469 85 c N 1.329 119.812 118.600 -0.195 0.000 2.707 85 c HA 0.690 5.260 4.570 -0.000 0.000 0.313 85 c C 0.681 174.736 174.090 -0.059 0.000 1.209 85 c CA -1.484 54.792 56.329 -0.087 0.000 1.635 85 c CB 1.604 44.153 42.510 0.065 0.000 2.206 85 c HN 0.522 nan 8.230 nan 0.000 0.485 86 S N 0.326 115.952 115.700 -0.124 0.000 2.624 86 S HA 0.350 4.820 4.470 -0.000 0.000 0.263 86 S C -0.351 174.327 174.600 0.129 0.000 1.287 86 S CA -0.356 57.806 58.200 -0.064 0.000 0.990 86 S CB 0.302 63.389 63.200 -0.187 0.000 0.950 86 S HN 0.792 nan 8.310 nan 0.000 0.561 87 E N 0.665 120.944 120.200 0.132 0.000 2.608 87 E HA -0.018 4.332 4.350 -0.000 0.000 0.259 87 E C -0.253 176.543 176.600 0.327 0.000 0.951 87 E CA 0.944 57.450 56.400 0.178 0.000 0.945 87 E CB -0.400 29.375 29.700 0.125 0.000 0.916 87 E HN 0.594 nan 8.360 nan 0.000 0.477 88 D N 1.566 122.126 120.400 0.267 0.000 3.077 88 D HA -0.213 4.426 4.640 -0.000 0.000 0.212 88 D C -0.972 175.510 176.300 0.305 0.000 1.125 88 D CA 1.024 55.177 54.000 0.255 0.000 0.970 88 D CB -1.578 39.356 40.800 0.224 0.000 1.110 88 D HN 0.374 nan 8.370 nan 0.000 0.419 89 W N 0.033 121.433 121.300 0.167 0.000 2.578 89 W HA 0.596 5.255 4.660 -0.001 0.000 0.353 89 W C 0.168 176.791 176.519 0.172 0.000 1.088 89 W CA -0.663 56.816 57.345 0.224 0.000 1.235 89 W CB 1.144 30.722 29.460 0.197 0.000 1.362 89 W HN -0.300 nan 8.180 nan 0.000 0.592 90 V N 2.339 122.502 119.914 0.415 0.000 2.370 90 V HA 0.675 4.795 4.120 -0.000 0.000 0.283 90 V C 0.346 176.642 176.094 0.336 0.000 1.023 90 V CA -0.892 61.559 62.300 0.252 0.000 0.857 90 V CB 0.887 32.734 31.823 0.041 0.000 0.985 90 V HN 0.647 nan 8.190 nan 0.000 0.443 91 G N 3.514 112.451 108.800 0.230 0.000 2.322 91 G HA2 0.563 4.523 3.960 -0.000 0.000 0.309 91 G HA3 0.563 4.523 3.960 -0.000 0.000 0.309 91 G C -1.562 173.501 174.900 0.272 0.000 1.121 91 G CA -0.233 45.059 45.100 0.319 0.000 0.886 91 G HN 0.604 nan 8.290 nan 0.000 0.447 92 Y N 1.565 121.936 120.300 0.118 0.000 2.436 92 Y HA 0.254 4.804 4.550 -0.001 0.000 0.327 92 Y C 0.096 175.931 175.900 -0.108 0.000 1.138 92 Y CA -0.916 57.083 58.100 -0.169 0.000 1.042 92 Y CB 1.612 39.570 38.460 -0.837 0.000 1.302 92 Y HN 0.613 nan 8.280 nan 0.000 0.439 93 Q N 5.848 125.257 119.800 -0.652 0.000 2.416 93 Q HA -0.289 4.050 4.340 -0.000 0.000 0.319 93 Q C 0.205 175.878 176.000 -0.546 0.000 1.318 93 Q CA 1.546 56.967 55.803 -0.637 0.000 0.915 93 Q CB -1.010 27.243 28.738 -0.810 0.000 1.184 93 Q HN 0.958 nan 8.270 nan 0.000 0.444 94 R N -2.199 117.761 120.500 -0.901 0.000 3.951 94 R HA -0.191 4.149 4.340 -0.000 0.000 0.352 94 R C -0.280 175.379 176.300 -1.069 0.000 1.178 94 R CA 1.615 56.751 56.100 -1.607 0.000 0.949 94 R CB -0.955 28.882 30.300 -0.771 0.000 1.452 94 R HN 0.361 nan 8.270 nan 0.000 0.540 95 K N -0.030 120.066 120.400 -0.506 0.000 2.426 95 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 95 K C -0.670 176.038 176.600 0.180 0.000 0.941 95 K CA -0.767 55.430 56.287 -0.150 0.000 0.808 95 K CB 2.569 34.918 32.500 -0.252 0.000 1.265 95 K HN -0.015 nan 8.250 nan 0.000 0.432 96 c N 2.234 120.935 118.600 0.168 0.000 2.303 96 c HA 0.495 5.065 4.570 -0.000 0.000 0.326 96 c C -0.669 173.690 174.090 0.448 0.000 1.285 96 c CA -0.864 55.698 56.329 0.388 0.000 1.675 96 c CB -0.899 41.783 42.510 0.286 0.000 2.289 96 c HN 0.621 nan 8.230 nan 0.000 0.512 97 Y N 1.500 122.139 120.300 0.564 0.000 2.446 97 Y HA 0.673 5.223 4.550 -0.001 0.000 0.338 97 Y C -0.217 175.840 175.900 0.262 0.000 1.055 97 Y CA -0.846 57.540 58.100 0.477 0.000 1.101 97 Y CB 1.151 39.834 38.460 0.373 0.000 1.221 97 Y HN 0.652 nan 8.280 nan 0.000 0.460 98 F N 3.859 123.775 119.950 -0.057 0.000 2.561 98 F HA 0.632 5.159 4.527 -0.001 0.000 0.313 98 F C -1.623 174.053 175.800 -0.207 0.000 1.126 98 F CA -1.328 56.312 58.000 -0.600 0.000 0.918 98 F CB 1.069 39.103 39.000 -1.610 0.000 1.199 98 F HN 0.448 nan 8.300 nan 0.000 0.444 99 I N 5.403 125.290 120.570 -1.138 0.000 2.404 99 I HA 0.442 4.611 4.170 -0.000 0.000 0.293 99 I C -0.228 175.113 176.117 -1.293 0.000 0.992 99 I CA -0.404 60.339 61.300 -0.929 0.000 1.149 99 I CB 1.555 39.037 38.000 -0.863 0.000 1.315 99 I HN 0.763 nan 8.210 nan 0.000 0.446 100 S N 3.366 118.433 115.700 -1.055 0.000 2.584 100 S HA 0.145 4.615 4.470 -0.000 0.000 0.270 100 S C 0.848 175.057 174.600 -0.652 0.000 1.346 100 S CA 0.264 57.819 58.200 -1.074 0.000 1.018 100 S CB 1.189 63.158 63.200 -2.052 0.000 0.899 100 S HN 0.770 nan 8.310 nan 0.000 0.542 101 T N -1.914 112.393 114.554 -0.412 0.000 3.023 101 T HA 0.369 4.719 4.350 -0.000 0.000 0.253 101 T C 0.556 175.275 174.700 0.032 0.000 1.038 101 T CA 0.267 62.241 62.100 -0.209 0.000 0.962 101 T CB -0.718 68.075 68.868 -0.125 0.000 1.018 101 T HN 1.149 nan 8.240 nan 0.000 0.521 102 V N -2.179 117.750 119.914 0.026 0.000 3.160 102 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 102 V C -1.347 174.797 176.094 0.082 0.000 1.181 102 V CA -1.680 60.694 62.300 0.123 0.000 1.047 102 V CB 2.157 34.070 31.823 0.151 0.000 1.068 102 V HN 0.075 nan 8.190 nan 0.000 0.441 103 K N 1.056 121.431 120.400 -0.042 0.000 2.118 103 K HA 0.841 5.161 4.320 -0.000 0.000 0.254 103 K C -0.733 176.024 176.600 0.261 0.000 0.961 103 K CA -0.794 55.472 56.287 -0.034 0.000 0.876 103 K CB 1.877 34.161 32.500 -0.360 0.000 1.077 103 K HN 0.702 nan 8.250 nan 0.000 0.440 104 R N -0.159 120.549 120.500 0.346 0.000 2.741 104 R HA 0.152 4.492 4.340 -0.000 0.000 0.276 104 R C -0.830 175.642 176.300 0.287 0.000 1.028 104 R CA -0.710 55.529 56.100 0.231 0.000 0.865 104 R CB 1.711 32.060 30.300 0.081 0.000 1.268 104 R HN 0.932 nan 8.270 nan 0.000 0.475 105 S N -0.702 115.089 115.700 0.152 0.000 2.587 105 S HA -0.015 4.455 4.470 -0.000 0.000 0.260 105 S C 0.869 175.452 174.600 -0.028 0.000 1.353 105 S CA -0.374 57.918 58.200 0.153 0.000 0.995 105 S CB 0.559 63.794 63.200 0.058 0.000 0.912 105 S HN 0.758 nan 8.310 nan 0.000 0.568 106 W N 1.599 122.572 121.300 -0.546 0.000 2.358 106 W HA -0.114 4.546 4.660 0.000 0.000 0.303 106 W C 2.379 178.638 176.519 -0.433 0.000 1.208 106 W CA 2.056 58.868 57.345 -0.888 0.000 1.274 106 W CB -0.933 27.866 29.460 -1.102 0.000 1.138 106 W HN 0.786 nan 8.180 nan 0.000 0.515 107 T N -0.343 114.264 114.554 0.089 0.000 2.746 107 T HA -0.201 4.148 4.350 -0.000 0.000 0.267 107 T C 1.856 176.463 174.700 -0.155 0.000 1.039 107 T CA 1.855 63.988 62.100 0.055 0.000 1.142 107 T CB -0.688 68.225 68.868 0.076 0.000 0.866 107 T HN 0.071 nan 8.240 nan 0.000 0.444 108 S N 1.337 116.931 115.700 -0.176 0.000 2.382 108 S HA -0.002 4.467 4.470 -0.000 0.000 0.228 108 S C 2.587 176.910 174.600 -0.462 0.000 1.027 108 S CA 0.867 58.930 58.200 -0.228 0.000 0.991 108 S CB -0.554 62.551 63.200 -0.158 0.000 0.823 108 S HN 0.591 nan 8.310 nan 0.000 0.469 109 A N 1.492 123.909 122.820 -0.671 0.000 1.865 109 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 109 A C 2.122 179.193 177.584 -0.854 0.000 1.191 109 A CA 2.043 53.350 52.037 -1.216 0.000 0.623 109 A CB -0.922 17.485 19.000 -0.989 0.000 0.826 109 A HN 0.438 nan 8.150 nan 0.000 0.444 110 Q N 0.514 119.898 119.800 -0.694 0.000 2.135 110 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 110 Q C 1.708 177.550 176.000 -0.263 0.000 0.981 110 Q CA 2.284 57.789 55.803 -0.496 0.000 0.856 110 Q CB -0.408 28.025 28.738 -0.509 0.000 0.902 110 Q HN 0.712 nan 8.270 nan 0.000 0.425 111 N N -0.224 118.333 118.700 -0.239 0.000 2.142 111 N HA -0.088 4.651 4.740 -0.000 0.000 0.186 111 N C 1.533 176.977 175.510 -0.111 0.000 1.023 111 N CA 1.352 54.319 53.050 -0.138 0.000 0.852 111 N CB -0.551 37.868 38.487 -0.113 0.000 0.998 111 N HN 0.389 nan 8.380 nan 0.000 0.424 112 A N 1.053 123.782 122.820 -0.151 0.000 1.883 112 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 112 A C 2.690 180.382 177.584 0.179 0.000 1.186 112 A CA 1.365 53.415 52.037 0.022 0.000 0.624 112 A CB -1.109 17.926 19.000 0.058 0.000 0.822 112 A HN 0.423 nan 8.150 nan 0.000 0.444 113 c N -0.470 118.210 118.600 0.134 0.000 2.413 113 c HA -0.088 4.482 4.570 -0.000 0.000 0.276 113 c C 3.251 177.453 174.090 0.186 0.000 1.248 113 c CA 1.371 57.866 56.329 0.277 0.000 1.742 113 c CB -1.355 41.267 42.510 0.186 0.000 2.017 113 c HN 0.633 nan 8.230 nan 0.000 0.481 114 S N 0.517 116.245 115.700 0.046 0.000 2.382 114 S HA -0.147 4.322 4.470 -0.000 0.000 0.228 114 S C 1.648 176.223 174.600 -0.041 0.000 1.027 114 S CA 1.103 59.307 58.200 0.007 0.000 0.991 114 S CB -0.338 62.846 63.200 -0.027 0.000 0.823 114 S HN 0.633 nan 8.310 nan 0.000 0.469 115 E N 0.833 120.955 120.200 -0.129 0.000 2.409 115 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 115 E C 0.366 176.688 176.600 -0.463 0.000 1.024 115 E CA 0.715 56.931 56.400 -0.307 0.000 0.861 115 E CB -0.166 29.290 29.700 -0.407 0.000 0.788 115 E HN 0.646 nan 8.360 nan 0.000 0.521 116 H N -0.815 118.294 119.070 0.065 0.000 2.475 116 H HA 0.251 4.807 4.556 -0.000 0.000 0.276 116 H C 0.950 176.286 175.328 0.013 0.000 1.126 116 H CA 0.307 56.397 56.048 0.070 0.000 1.023 116 H CB 0.653 30.536 29.762 0.202 0.000 1.669 116 H HN 0.160 nan 8.280 nan 0.000 0.573 117 G N 1.179 110.008 108.800 0.049 0.000 2.203 117 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 117 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 117 G C 0.400 175.321 174.900 0.035 0.000 1.012 117 G CA 0.609 45.714 45.100 0.008 0.000 0.749 117 G HN 0.736 nan 8.290 nan 0.000 0.512 118 A N -2.046 120.851 122.820 0.128 0.000 2.578 118 A HA 1.018 5.338 4.320 -0.000 0.000 0.255 118 A C 0.146 177.819 177.584 0.149 0.000 1.251 118 A CA 0.473 52.616 52.037 0.176 0.000 0.882 118 A CB 1.710 20.949 19.000 0.398 0.000 1.416 118 A HN 1.396 nan 8.150 nan 0.000 0.462 119 T N -0.807 113.844 114.554 0.162 0.000 2.821 119 T HA 0.501 4.851 4.350 -0.000 0.000 0.306 119 T C -1.202 173.580 174.700 0.136 0.000 1.313 119 T CA -0.540 61.626 62.100 0.110 0.000 1.012 119 T CB 0.611 69.535 68.868 0.093 0.000 1.298 119 T HN 0.600 nan 8.240 nan 0.000 0.502 120 L N 2.818 124.074 121.223 0.055 0.000 2.540 120 L HA 0.308 4.648 4.340 -0.000 0.000 0.276 120 L C 1.248 178.252 176.870 0.222 0.000 1.212 120 L CA -0.318 54.581 54.840 0.098 0.000 0.893 120 L CB 0.246 42.216 42.059 -0.148 0.000 1.138 120 L HN 0.943 nan 8.230 nan 0.000 0.491 121 A N 4.610 127.602 122.820 0.287 0.000 2.589 121 A HA 0.067 4.387 4.320 -0.000 0.000 0.259 121 A C 0.044 177.782 177.584 0.257 0.000 1.000 121 A CA -0.021 52.185 52.037 0.282 0.000 0.847 121 A CB -0.432 18.813 19.000 0.408 0.000 0.885 121 A HN 0.434 nan 8.150 nan 0.000 0.508 122 V N 4.808 124.750 119.914 0.046 0.000 2.546 122 V HA 0.328 4.447 4.120 -0.000 0.000 0.284 122 V C 0.361 176.343 176.094 -0.188 0.000 1.050 122 V CA -0.027 62.076 62.300 -0.328 0.000 0.981 122 V CB 1.262 32.766 31.823 -0.532 0.000 0.990 122 V HN 0.649 nan 8.190 nan 0.000 0.474 123 I N 4.014 124.473 120.570 -0.185 0.000 2.437 123 I HA 0.379 4.549 4.170 -0.000 0.000 0.279 123 I C 0.081 176.547 176.117 0.582 0.000 1.028 123 I CA -0.253 61.251 61.300 0.341 0.000 1.142 123 I CB 1.401 39.730 38.000 0.549 0.000 1.266 123 I HN 0.531 nan 8.210 nan 0.000 0.461 124 D N 3.570 124.158 120.400 0.314 0.000 2.349 124 D HA 0.079 4.719 4.640 -0.000 0.000 0.214 124 D C 0.483 176.728 176.300 -0.091 0.000 1.063 124 D CA 0.532 54.681 54.000 0.248 0.000 0.847 124 D CB 0.701 41.512 40.800 0.019 0.000 0.933 124 D HN 0.611 nan 8.370 nan 0.000 0.513 125 S N -1.385 114.281 115.700 -0.056 0.000 2.611 125 S HA 0.223 4.693 4.470 -0.000 0.000 0.268 125 S C 0.574 175.073 174.600 -0.169 0.000 1.156 125 S CA -0.803 57.120 58.200 -0.461 0.000 0.817 125 S CB 1.880 64.923 63.200 -0.261 0.000 1.122 125 S HN -0.167 nan 8.310 nan 0.000 0.466 126 E N 0.793 120.852 120.200 -0.234 0.000 2.153 126 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 126 E C 1.472 178.153 176.600 0.135 0.000 0.988 126 E CA 1.133 57.593 56.400 0.098 0.000 0.811 126 E CB -0.198 29.540 29.700 0.063 0.000 0.746 126 E HN 0.541 nan 8.360 nan 0.000 0.466 127 K N 0.725 121.173 120.400 0.081 0.000 2.026 127 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 127 K C 1.822 178.609 176.600 0.312 0.000 1.048 127 K CA 1.493 57.883 56.287 0.173 0.000 0.929 127 K CB -0.045 32.499 32.500 0.073 0.000 0.713 127 K HN 0.026 nan 8.250 nan 0.000 0.439 128 D N 0.686 121.233 120.400 0.245 0.000 2.104 128 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 128 D C 1.812 178.335 176.300 0.371 0.000 0.994 128 D CA 1.305 55.517 54.000 0.352 0.000 0.830 128 D CB -0.128 40.856 40.800 0.307 0.000 0.959 128 D HN 0.064 nan 8.370 nan 0.000 0.452 129 M N 0.938 120.722 119.600 0.306 0.000 2.099 129 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 129 M C 1.348 177.727 176.300 0.133 0.000 1.067 129 M CA 1.380 56.799 55.300 0.199 0.000 1.124 129 M CB -0.274 32.436 32.600 0.184 0.000 1.353 129 M HN -0.141 nan 8.290 nan 0.000 0.410 130 N N -0.314 118.478 118.700 0.153 0.000 2.166 130 N HA -0.171 4.568 4.740 -0.000 0.000 0.186 130 N C 1.673 177.219 175.510 0.060 0.000 1.019 130 N CA 1.626 54.731 53.050 0.092 0.000 0.856 130 N CB -0.775 37.774 38.487 0.103 0.000 0.993 130 N HN 0.513 nan 8.380 nan 0.000 0.426 131 F N 1.650 121.583 119.950 -0.029 0.000 2.113 131 F HA 0.012 4.539 4.527 -0.001 0.000 0.297 131 F C 2.114 177.833 175.800 -0.135 0.000 1.103 131 F CA 0.876 58.767 58.000 -0.180 0.000 1.248 131 F CB -0.457 38.362 39.000 -0.301 0.000 0.999 131 F HN -0.103 nan 8.300 nan 0.000 0.475 132 L N 0.482 121.628 121.223 -0.129 0.000 1.989 132 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 132 L C 2.576 179.329 176.870 -0.195 0.000 1.071 132 L CA 1.847 56.590 54.840 -0.161 0.000 0.749 132 L CB -0.728 41.404 42.059 0.122 0.000 0.890 132 L HN 0.106 nan 8.230 nan 0.000 0.431 133 K N -0.507 119.822 120.400 -0.118 0.000 2.044 133 K HA -0.253 4.066 4.320 -0.000 0.000 0.210 133 K C 2.293 178.792 176.600 -0.168 0.000 1.049 133 K CA 1.644 57.861 56.287 -0.117 0.000 0.927 133 K CB -0.211 32.244 32.500 -0.074 0.000 0.713 133 K HN 0.180 nan 8.250 nan 0.000 0.443 134 R N -0.234 120.150 120.500 -0.194 0.000 2.062 134 R HA -0.153 4.186 4.340 -0.000 0.000 0.229 134 R C 2.363 178.509 176.300 -0.257 0.000 1.128 134 R CA 1.213 57.196 56.100 -0.197 0.000 0.960 134 R CB -0.314 29.885 30.300 -0.169 0.000 0.855 134 R HN 0.207 nan 8.270 nan 0.000 0.432 135 Y N 0.810 120.752 120.300 -0.596 0.000 2.207 135 Y HA -0.201 4.349 4.550 -0.001 0.000 0.287 135 Y C 1.935 177.507 175.900 -0.546 0.000 1.156 135 Y CA 1.297 58.993 58.100 -0.673 0.000 1.182 135 Y CB -0.585 37.189 38.460 -1.142 0.000 0.979 135 Y HN 0.161 nan 8.280 nan 0.000 0.521 136 A N -0.120 122.366 122.820 -0.555 0.000 1.933 136 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 136 A C 1.855 179.133 177.584 -0.509 0.000 1.175 136 A CA 1.627 53.195 52.037 -0.781 0.000 0.628 136 A CB -1.459 17.232 19.000 -0.515 0.000 0.814 136 A HN 0.982 nan 8.150 nan 0.000 0.444 137 G N -1.775 106.848 108.800 -0.295 0.000 2.593 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 137 G C 0.439 175.290 174.900 -0.081 0.000 1.312 137 G CA 0.356 45.349 45.100 -0.178 0.000 0.896 137 G HN 0.436 nan 8.290 nan 0.000 0.574 138 R N 0.937 121.405 120.500 -0.054 0.000 2.096 138 R HA 0.134 4.473 4.340 -0.000 0.000 0.235 138 R C 1.324 177.641 176.300 0.027 0.000 1.127 138 R CA 1.570 57.661 56.100 -0.015 0.000 0.968 138 R CB -0.238 30.047 30.300 -0.025 0.000 0.861 138 R HN 0.602 nan 8.270 nan 0.000 0.440 139 E N 1.588 121.823 120.200 0.058 0.000 2.354 139 E HA 0.039 4.389 4.350 -0.000 0.000 0.269 139 E C -0.477 176.231 176.600 0.180 0.000 1.036 139 E CA -0.036 56.422 56.400 0.096 0.000 0.876 139 E CB 0.637 30.416 29.700 0.132 0.000 1.009 139 E HN 0.224 nan 8.360 nan 0.000 0.416 140 E N 1.592 121.815 120.200 0.039 0.000 2.344 140 E HA 0.131 4.481 4.350 -0.000 0.000 0.270 140 E C -0.763 175.811 176.600 -0.044 0.000 1.021 140 E CA 0.209 56.640 56.400 0.052 0.000 0.887 140 E CB 0.411 29.944 29.700 -0.279 0.000 0.997 140 E HN 0.260 nan 8.360 nan 0.000 0.429 141 H N 1.151 120.253 119.070 0.054 0.000 2.538 141 H HA 0.260 4.816 4.556 -0.000 0.000 0.353 141 H C -0.993 174.480 175.328 0.243 0.000 1.109 141 H CA -0.732 55.368 56.048 0.085 0.000 1.192 141 H CB 0.683 30.496 29.762 0.085 0.000 1.555 141 H HN 0.493 nan 8.280 nan 0.000 0.518 142 W N 3.126 124.692 121.300 0.444 0.000 2.190 142 W HA 0.382 5.042 4.660 -0.000 0.000 0.330 142 W C 0.128 176.879 176.519 0.388 0.000 1.299 142 W CA -0.368 57.237 57.345 0.434 0.000 1.215 142 W CB 0.688 30.335 29.460 0.312 0.000 1.147 142 W HN 0.410 nan 8.180 nan 0.000 0.563 143 V N -0.180 120.172 119.914 0.730 0.000 3.156 143 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 143 V C 0.582 177.025 176.094 0.581 0.000 1.208 143 V CA -0.779 61.844 62.300 0.538 0.000 1.063 143 V CB 1.124 33.218 31.823 0.452 0.000 1.098 143 V HN 0.704 nan 8.190 nan 0.000 0.452 144 G N 0.256 109.380 108.800 0.541 0.000 3.262 144 G HA2 0.300 4.260 3.960 -0.000 0.000 0.222 144 G HA3 0.300 4.260 3.960 -0.000 0.000 0.222 144 G C -0.017 175.296 174.900 0.688 0.000 1.269 144 G CA 0.139 45.620 45.100 0.634 0.000 1.032 144 G HN 0.525 nan 8.290 nan 0.000 0.502 145 L N 0.484 121.995 121.223 0.480 0.000 2.356 145 L HA 0.580 4.920 4.340 -0.000 0.000 0.277 145 L C -0.199 176.734 176.870 0.105 0.000 0.996 145 L CA -0.888 53.982 54.840 0.050 0.000 0.822 145 L CB 2.156 43.925 42.059 -0.484 0.000 1.256 145 L HN 0.261 nan 8.230 nan 0.000 0.413 146 K N 3.471 123.905 120.400 0.057 0.000 2.527 146 K HA 0.660 4.979 4.320 -0.000 0.000 0.260 146 K C -1.717 174.807 176.600 -0.126 0.000 0.937 146 K CA -1.051 55.130 56.287 -0.175 0.000 0.826 146 K CB 2.643 34.553 32.500 -0.982 0.000 1.359 146 K HN 0.460 nan 8.250 nan 0.000 0.434 147 K N 1.682 121.837 120.400 -0.409 0.000 2.422 147 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 147 K C -1.110 175.217 176.600 -0.455 0.000 0.933 147 K CA -0.853 55.103 56.287 -0.551 0.000 0.798 147 K CB 2.022 33.834 32.500 -1.147 0.000 1.238 147 K HN 0.431 nan 8.250 nan 0.000 0.428 148 E N 3.075 123.075 120.200 -0.335 0.000 2.146 148 E HA 0.274 4.624 4.350 -0.000 0.000 0.282 148 E C -2.436 174.055 176.600 -0.182 0.000 0.989 148 E CA -2.356 53.880 56.400 -0.273 0.000 0.799 148 E CB 1.152 30.662 29.700 -0.318 0.000 1.088 148 E HN 0.502 nan 8.360 nan 0.000 0.397 149 P HA -0.152 nan 4.420 nan 0.000 0.264 149 P C 0.907 178.210 177.300 0.006 0.000 1.156 149 P CA 1.676 64.712 63.100 -0.107 0.000 0.756 149 P CB 0.381 32.027 31.700 -0.091 0.000 0.764 150 G N 1.257 110.037 108.800 -0.034 0.000 2.268 150 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.240 150 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.240 150 G C 0.022 174.845 174.900 -0.128 0.000 1.010 150 G CA -0.004 45.069 45.100 -0.043 0.000 0.618 150 G HN 0.668 nan 8.290 nan 0.000 0.516 151 H N 1.690 120.667 119.070 -0.155 0.000 2.616 151 H HA 0.638 5.193 4.556 -0.000 0.000 0.353 151 H C -2.014 173.189 175.328 -0.209 0.000 1.170 151 H CA -1.197 54.763 56.048 -0.146 0.000 1.212 151 H CB 1.634 31.320 29.762 -0.127 0.000 1.653 151 H HN 0.240 nan 8.280 nan 0.000 0.537 152 P HA 0.037 nan 4.420 nan 0.000 0.279 152 P C -0.612 176.641 177.300 -0.078 0.000 1.252 152 P CA -0.668 62.378 63.100 -0.089 0.000 0.811 152 P CB 0.951 32.651 31.700 -0.000 0.000 1.035 153 W N 1.347 122.626 121.300 -0.035 0.000 2.364 153 W HA 0.107 4.767 4.660 -0.000 0.000 0.343 153 W C 1.179 177.625 176.519 -0.121 0.000 1.237 153 W CA 0.465 57.741 57.345 -0.115 0.000 1.319 153 W CB 0.145 29.524 29.460 -0.134 0.000 1.179 153 W HN 0.317 nan 8.180 nan 0.000 0.578 154 K N 2.391 122.828 120.400 0.061 0.000 2.502 154 K HA 0.322 4.641 4.320 -0.000 0.000 0.257 154 K C -1.259 175.329 176.600 -0.020 0.000 0.938 154 K CA -0.892 55.405 56.287 0.017 0.000 0.819 154 K CB 1.068 33.610 32.500 0.070 0.000 1.333 154 K HN 0.508 nan 8.250 nan 0.000 0.434 155 W N 1.920 123.311 121.300 0.152 0.000 2.150 155 W HA 0.005 4.665 4.660 -0.000 0.000 0.341 155 W C 1.764 178.402 176.519 0.199 0.000 1.276 155 W CA -0.056 57.381 57.345 0.153 0.000 1.238 155 W CB 1.138 30.693 29.460 0.158 0.000 1.128 155 W HN 0.810 nan 8.180 nan 0.000 0.581 156 S N 0.589 116.642 115.700 0.589 0.000 2.423 156 S HA -0.328 4.141 4.470 -0.000 0.000 0.238 156 S C 1.088 175.870 174.600 0.304 0.000 1.028 156 S CA 1.737 60.213 58.200 0.460 0.000 1.000 156 S CB -0.507 62.893 63.200 0.334 0.000 0.797 156 S HN 0.653 nan 8.310 nan 0.000 0.487 157 N N 0.893 119.766 118.700 0.289 0.000 2.295 157 N HA 0.298 5.038 4.740 -0.000 0.000 0.221 157 N C 1.196 176.821 175.510 0.192 0.000 1.129 157 N CA 0.437 53.602 53.050 0.191 0.000 0.836 157 N CB -0.289 38.277 38.487 0.131 0.000 1.040 157 N HN 0.572 nan 8.380 nan 0.000 0.494 158 G N 0.074 109.011 108.800 0.227 0.000 2.347 158 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.247 158 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.247 158 G C 0.122 175.149 174.900 0.212 0.000 1.037 158 G CA 0.319 45.530 45.100 0.185 0.000 0.622 158 G HN 0.400 nan 8.290 nan 0.000 0.521 159 K N 2.266 122.828 120.400 0.270 0.000 2.336 159 K HA 0.303 4.623 4.320 -0.000 0.000 0.262 159 K C 1.036 177.859 176.600 0.373 0.000 0.992 159 K CA 0.302 56.768 56.287 0.299 0.000 0.927 159 K CB 0.341 33.022 32.500 0.302 0.000 0.956 159 K HN 0.870 nan 8.250 nan 0.000 0.495 160 E N 1.073 121.456 120.200 0.304 0.000 2.373 160 E HA 0.088 4.438 4.350 -0.000 0.000 0.267 160 E C -0.605 176.218 176.600 0.372 0.000 1.032 160 E CA -0.525 56.034 56.400 0.265 0.000 0.889 160 E CB 0.378 30.187 29.700 0.181 0.000 0.984 160 E HN 0.220 nan 8.360 nan 0.000 0.425 161 F N 3.876 123.818 119.950 -0.015 0.000 2.427 161 F HA 0.148 4.675 4.527 -0.000 0.000 0.352 161 F C 0.658 176.470 175.800 0.021 0.000 1.100 161 F CA -1.598 56.307 58.000 -0.158 0.000 1.191 161 F CB 0.752 39.453 39.000 -0.497 0.000 1.128 161 F HN 0.580 nan 8.300 nan 0.000 0.533 162 N N 3.371 122.011 118.700 -0.100 0.000 2.383 162 N HA -0.052 4.688 4.740 -0.000 0.000 0.192 162 N C -0.234 174.934 175.510 -0.570 0.000 1.141 162 N CA 0.263 53.202 53.050 -0.185 0.000 0.851 162 N CB -0.725 37.819 38.487 0.095 0.000 0.976 162 N HN 0.626 nan 8.380 nan 0.000 0.465 163 N N 0.540 118.243 118.700 -1.661 0.000 2.708 163 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 163 N C 0.313 175.400 175.510 -0.706 0.000 1.097 163 N CA 0.969 53.095 53.050 -1.539 0.000 0.710 163 N CB -1.314 36.765 38.487 -0.681 0.000 1.032 163 N HN 0.757 nan 8.380 nan 0.000 0.551 164 W N 0.221 121.223 121.300 -0.497 0.000 2.421 164 W HA -0.065 4.595 4.660 -0.001 0.000 0.270 164 W C 0.464 177.042 176.519 0.098 0.000 1.233 164 W CA 0.183 57.488 57.345 -0.066 0.000 1.226 164 W CB -0.656 28.878 29.460 0.124 0.000 1.121 164 W HN 0.159 nan 8.180 nan 0.000 0.579 165 F N 0.883 120.535 119.950 -0.497 0.000 2.620 165 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 165 F C -0.843 174.803 175.800 -0.258 0.000 1.069 165 F CA -2.218 55.526 58.000 -0.426 0.000 0.953 165 F CB 0.674 39.161 39.000 -0.856 0.000 1.322 165 F HN -0.252 nan 8.300 nan 0.000 0.479 166 N N 0.446 119.156 118.700 0.017 0.000 2.421 166 N HA 0.509 5.249 4.740 -0.000 0.000 0.285 166 N C -1.745 173.760 175.510 -0.009 0.000 1.027 166 N CA -0.549 52.471 53.050 -0.050 0.000 0.918 166 N CB 1.796 40.285 38.487 0.003 0.000 1.152 166 N HN 0.623 nan 8.380 nan 0.000 0.485 167 V N 3.447 123.272 119.914 -0.148 0.000 2.348 167 V HA 0.258 4.378 4.120 -0.000 0.000 0.270 167 V C 0.896 176.970 176.094 -0.033 0.000 1.037 167 V CA -0.612 61.576 62.300 -0.187 0.000 0.872 167 V CB 0.243 31.700 31.823 -0.609 0.000 1.002 167 V HN 0.911 nan 8.190 nan 0.000 0.464 168 T N 2.495 117.039 114.554 -0.017 0.000 2.729 168 T HA 0.699 5.049 4.350 -0.000 0.000 0.298 168 T C 0.789 175.535 174.700 0.076 0.000 1.013 168 T CA 0.348 62.467 62.100 0.032 0.000 0.957 168 T CB 1.153 70.031 68.868 0.016 0.000 1.130 168 T HN 1.723 nan 8.240 nan 0.000 0.526 169 G N 0.389 109.245 108.800 0.092 0.000 2.593 169 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.237 169 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.237 169 G C 0.267 175.249 174.900 0.137 0.000 1.312 169 G CA 0.655 45.831 45.100 0.127 0.000 0.896 169 G HN 2.175 nan 8.290 nan 0.000 0.574 170 S N -0.691 115.099 115.700 0.151 0.000 2.924 170 S HA 0.474 4.944 4.470 -0.000 0.000 0.244 170 S C -0.546 174.131 174.600 0.128 0.000 0.842 170 S CA 0.428 58.706 58.200 0.129 0.000 1.086 170 S CB 0.603 63.854 63.200 0.084 0.000 1.295 170 S HN 0.743 nan 8.310 nan 0.000 0.500 171 D N 1.358 121.874 120.400 0.194 0.000 2.525 171 D HA 0.441 5.081 4.640 -0.000 0.000 0.249 171 D C -0.055 176.358 176.300 0.188 0.000 1.072 171 D CA -0.588 53.513 54.000 0.167 0.000 1.067 171 D CB 1.365 42.294 40.800 0.215 0.000 1.282 171 D HN 0.020 nan 8.370 nan 0.000 0.587 172 K N -0.508 119.927 120.400 0.059 0.000 2.372 172 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 172 K C -0.384 176.226 176.600 0.018 0.000 1.022 172 K CA -0.006 56.222 56.287 -0.098 0.000 1.125 172 K CB 0.224 32.565 32.500 -0.264 0.000 0.855 172 K HN 0.141 nan 8.250 nan 0.000 0.524 173 c N 0.616 119.302 118.600 0.143 0.000 2.482 173 c HA 0.488 5.058 4.570 -0.000 0.000 0.317 173 c C -0.236 174.090 174.090 0.393 0.000 1.197 173 c CA -1.123 55.195 56.329 -0.017 0.000 1.432 173 c CB 1.398 43.609 42.510 -0.499 0.000 2.062 173 c HN 0.070 nan 8.230 nan 0.000 0.471 174 V N 4.520 124.642 119.914 0.347 0.000 2.481 174 V HA 0.636 4.756 4.120 -0.000 0.000 0.286 174 V C -0.178 176.323 176.094 0.679 0.000 1.042 174 V CA -0.147 62.355 62.300 0.335 0.000 0.928 174 V CB 0.903 32.714 31.823 -0.021 0.000 0.986 174 V HN 0.783 nan 8.190 nan 0.000 0.462 175 F N 4.945 125.140 119.950 0.408 0.000 2.640 175 F HA 0.988 5.515 4.527 -0.001 0.000 0.324 175 F C -1.086 174.806 175.800 0.153 0.000 1.077 175 F CA -1.429 56.756 58.000 0.308 0.000 0.965 175 F CB 1.580 40.581 39.000 0.001 0.000 1.351 175 F HN 0.378 nan 8.300 nan 0.000 0.487 176 L N 0.186 121.516 121.223 0.180 0.000 2.600 176 L HA 0.887 5.227 4.340 -0.000 0.000 0.257 176 L C -1.338 175.634 176.870 0.172 0.000 1.048 176 L CA -1.240 53.599 54.840 -0.002 0.000 0.869 176 L CB 1.924 43.964 42.059 -0.032 0.000 1.482 176 L HN 1.004 nan 8.230 nan 0.000 0.408 177 K N -1.300 119.143 120.400 0.072 0.000 2.617 177 K HA 0.422 4.741 4.320 -0.000 0.000 0.293 177 K C -0.288 176.306 176.600 -0.011 0.000 1.034 177 K CA -0.286 56.040 56.287 0.065 0.000 0.884 177 K CB 0.884 33.469 32.500 0.141 0.000 1.541 177 K HN 0.575 nan 8.250 nan 0.000 0.409 178 N N -0.253 118.424 118.700 -0.038 0.000 2.247 178 N HA -0.261 4.478 4.740 -0.000 0.000 0.189 178 N C 1.075 176.566 175.510 -0.032 0.000 1.009 178 N CA 2.480 55.498 53.050 -0.053 0.000 0.872 178 N CB -0.754 37.696 38.487 -0.061 0.000 0.980 178 N HN 0.786 nan 8.380 nan 0.000 0.436 179 T N -4.748 109.800 114.554 -0.011 0.000 3.001 179 T HA 0.170 4.520 4.350 -0.000 0.000 0.251 179 T C 0.244 174.938 174.700 -0.010 0.000 1.040 179 T CA -0.066 62.030 62.100 -0.006 0.000 0.985 179 T CB -0.145 68.728 68.868 0.008 0.000 1.011 179 T HN 0.661 nan 8.240 nan 0.000 0.509 180 E N -0.587 119.601 120.200 -0.020 0.000 2.439 180 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 180 E C -2.079 174.424 176.600 -0.161 0.000 1.077 180 E CA -1.312 55.048 56.400 -0.065 0.000 0.849 180 E CB 1.841 31.523 29.700 -0.029 0.000 1.408 180 E HN 0.056 nan 8.360 nan 0.000 0.457 181 V N 0.590 120.353 119.914 -0.251 0.000 2.610 181 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 181 V C -1.413 174.427 176.094 -0.425 0.000 1.067 181 V CA 0.520 62.588 62.300 -0.386 0.000 0.894 181 V CB 1.249 32.897 31.823 -0.291 0.000 1.015 181 V HN 0.866 nan 8.190 nan 0.000 0.432 182 S N 4.300 119.548 115.700 -0.754 0.000 2.929 182 S HA 0.816 5.286 4.470 -0.000 0.000 0.311 182 S C -0.450 173.968 174.600 -0.302 0.000 1.213 182 S CA 0.163 58.099 58.200 -0.440 0.000 0.908 182 S CB 1.902 64.958 63.200 -0.240 0.000 1.287 182 S HN 1.825 nan 8.310 nan 0.000 0.594 183 S N 0.693 116.460 115.700 0.112 0.000 2.607 183 S HA 0.855 5.324 4.470 -0.000 0.000 0.303 183 S C -0.583 174.382 174.600 0.608 0.000 1.086 183 S CA -0.645 57.778 58.200 0.372 0.000 0.995 183 S CB 1.451 64.858 63.200 0.344 0.000 1.084 183 S HN 0.890 nan 8.310 nan 0.000 0.507 184 M N 0.833 120.807 119.600 0.623 0.000 2.578 184 M HA 0.455 4.935 4.480 -0.000 0.000 0.276 184 M C -1.838 174.714 176.300 0.419 0.000 1.245 184 M CA -0.432 55.146 55.300 0.463 0.000 0.871 184 M CB 1.880 34.649 32.600 0.282 0.000 1.722 184 M HN 0.719 nan 8.290 nan 0.000 0.473 185 E N 1.182 121.547 120.200 0.275 0.000 2.493 185 E HA 0.025 4.374 4.350 -0.000 0.000 0.255 185 E C 0.624 177.373 176.600 0.249 0.000 0.999 185 E CA 0.169 56.683 56.400 0.191 0.000 0.934 185 E CB 0.172 29.948 29.700 0.126 0.000 0.940 185 E HN 0.647 nan 8.360 nan 0.000 0.473 186 c N 3.295 121.929 118.600 0.056 0.000 2.403 186 c HA -0.137 4.432 4.570 -0.000 0.000 0.282 186 c C 1.913 176.020 174.090 0.029 0.000 1.297 186 c CA 0.480 56.737 56.329 -0.120 0.000 1.785 186 c CB -0.542 41.823 42.510 -0.241 0.000 1.963 186 c HN 0.729 nan 8.230 nan 0.000 0.507 187 E N 0.944 121.199 120.200 0.091 0.000 2.347 187 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 187 E C 0.800 177.515 176.600 0.191 0.000 1.008 187 E CA 0.578 57.043 56.400 0.108 0.000 0.852 187 E CB -0.224 29.514 29.700 0.062 0.000 0.783 187 E HN 0.591 nan 8.360 nan 0.000 0.505 188 K N 1.643 122.220 120.400 0.296 0.000 2.469 188 K HA 0.039 4.359 4.320 -0.000 0.000 0.274 188 K C -0.040 176.768 176.600 0.347 0.000 0.983 188 K CA 0.063 56.511 56.287 0.269 0.000 0.974 188 K CB -0.040 32.593 32.500 0.220 0.000 0.913 188 K HN 0.041 nan 8.250 nan 0.000 0.493 189 N N 2.597 121.384 118.700 0.146 0.000 2.462 189 N HA 0.276 5.016 4.740 -0.000 0.000 0.242 189 N C -0.693 174.781 175.510 -0.060 0.000 1.010 189 N CA -0.232 52.890 53.050 0.119 0.000 0.939 189 N CB 0.526 39.033 38.487 0.033 0.000 1.127 189 N HN 0.196 nan 8.380 nan 0.000 0.509 190 L N 1.454 122.653 121.223 -0.040 0.000 2.350 190 L HA 0.544 4.884 4.340 -0.000 0.000 0.260 190 L C -0.388 176.380 176.870 -0.169 0.000 1.015 190 L CA -1.221 53.376 54.840 -0.406 0.000 0.821 190 L CB 0.907 42.390 42.059 -0.961 0.000 1.370 190 L HN 0.341 nan 8.230 nan 0.000 0.416 191 Y N -0.052 120.075 120.300 -0.289 0.000 2.335 191 Y HA 0.180 4.730 4.550 0.000 0.000 0.348 191 Y C 0.012 175.915 175.900 0.005 0.000 1.280 191 Y CA 0.178 58.089 58.100 -0.315 0.000 1.504 191 Y CB 0.378 38.315 38.460 -0.871 0.000 1.366 191 Y HN 0.602 nan 8.280 nan 0.000 0.621 192 W N -0.790 120.642 121.300 0.220 0.000 3.047 192 W HA 0.819 5.479 4.660 0.000 0.000 0.341 192 W C -2.437 174.255 176.519 0.287 0.000 1.225 192 W CA -1.422 56.109 57.345 0.310 0.000 1.150 192 W CB 0.659 30.297 29.460 0.296 0.000 1.470 192 W HN 0.210 nan 8.180 nan 0.000 0.578 193 I N 2.458 123.334 120.570 0.510 0.000 2.569 193 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 193 I C -0.668 175.738 176.117 0.482 0.000 1.088 193 I CA -0.615 60.896 61.300 0.351 0.000 1.047 193 I CB 1.598 39.779 38.000 0.301 0.000 1.237 193 I HN 0.564 nan 8.210 nan 0.000 0.421 194 c N 3.933 122.814 118.600 0.468 0.000 2.486 194 c HA 0.815 5.384 4.570 -0.000 0.000 0.348 194 c C -0.237 174.070 174.090 0.362 0.000 1.203 194 c CA -0.554 56.037 56.329 0.436 0.000 1.911 194 c CB 1.273 44.095 42.510 0.520 0.000 2.340 194 c HN 0.910 nan 8.230 nan 0.000 0.511 195 N N 0.191 119.040 118.700 0.247 0.000 2.927 195 N HA 0.706 5.446 4.740 -0.000 0.000 0.248 195 N C -1.727 173.829 175.510 0.076 0.000 1.443 195 N CA -0.850 52.226 53.050 0.043 0.000 0.870 195 N CB 1.121 39.258 38.487 -0.582 0.000 1.444 195 N HN 0.886 nan 8.380 nan 0.000 0.519 196 K N -2.533 117.867 120.400 -0.001 0.000 2.607 196 K HA 0.589 4.909 4.320 -0.000 0.000 0.287 196 K C -3.401 173.168 176.600 -0.052 0.000 0.996 196 K CA -1.565 54.707 56.287 -0.025 0.000 0.876 196 K CB 1.390 33.872 32.500 -0.030 0.000 1.496 196 K HN 0.280 nan 8.250 nan 0.000 0.415 197 P HA 0.055 nan 4.420 nan 0.000 0.272 197 P C -0.786 176.555 177.300 0.067 0.000 1.230 197 P CA -0.258 62.816 63.100 -0.043 0.000 0.788 197 P CB 0.126 31.796 31.700 -0.050 0.000 0.949 198 Y N 0.967 121.228 120.300 -0.065 0.000 2.652 198 Y HA -0.006 4.544 4.550 0.000 0.000 0.344 198 Y C 1.588 177.448 175.900 -0.066 0.000 1.254 198 Y CA 0.114 58.179 58.100 -0.058 0.000 1.480 198 Y CB -0.233 38.200 38.460 -0.045 0.000 1.345 198 Y HN 0.313 nan 8.280 nan 0.000 0.617 199 K N 0.000 120.435 120.400 0.058 0.000 2.780 199 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 199 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 199 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543