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_B 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 0.000 174.514 174.600 -0.144 0.000 1.055 83 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 83 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 84 S N 0.642 116.197 115.700 -0.242 0.000 2.400 84 S HA -0.063 4.413 4.470 0.010 0.000 0.232 84 S C 0.710 175.142 174.600 -0.281 0.000 1.025 84 S CA 0.910 58.880 58.200 -0.384 0.000 0.993 84 S CB -0.213 62.431 63.200 -0.926 0.000 0.808 84 S HN 0.792 nan 8.310 nan 0.000 0.478 85 c N 0.393 118.877 118.600 -0.193 0.000 2.889 85 c HA 0.645 5.221 4.570 0.010 0.000 0.307 85 c C 0.785 174.842 174.090 -0.055 0.000 1.251 85 c CA -1.163 55.116 56.329 -0.084 0.000 1.593 85 c CB 1.710 44.255 42.510 0.059 0.000 2.104 85 c HN 0.263 nan 8.230 nan 0.000 0.476 86 S N 0.745 116.378 115.700 -0.112 0.000 2.608 86 S HA 0.230 4.706 4.470 0.010 0.000 0.261 86 S C -0.228 174.457 174.600 0.141 0.000 1.314 86 S CA -0.327 57.838 58.200 -0.060 0.000 0.992 86 S CB 0.235 63.298 63.200 -0.227 0.000 0.935 86 S HN 0.736 nan 8.310 nan 0.000 0.564 87 E N 1.755 122.044 120.200 0.148 0.000 2.384 87 E HA 0.174 4.530 4.350 0.010 0.000 0.266 87 E C 0.187 176.978 176.600 0.319 0.000 1.012 87 E CA 0.243 56.751 56.400 0.181 0.000 0.901 87 E CB -0.010 29.762 29.700 0.121 0.000 0.967 87 E HN 0.512 nan 8.360 nan 0.000 0.435 88 D N -0.251 120.310 120.400 0.268 0.000 2.876 88 D HA -0.172 4.474 4.640 0.010 0.000 0.196 88 D C -0.719 175.764 176.300 0.304 0.000 1.014 88 D CA 0.850 55.004 54.000 0.257 0.000 1.012 88 D CB -1.097 39.858 40.800 0.258 0.000 1.080 88 D HN 0.413 nan 8.370 nan 0.000 0.438 89 W N 0.483 121.885 121.300 0.170 0.000 2.578 89 W HA 0.581 5.246 4.660 0.009 0.000 0.346 89 W C 0.222 176.838 176.519 0.161 0.000 1.075 89 W CA -0.573 56.903 57.345 0.218 0.000 1.233 89 W CB 1.072 30.651 29.460 0.199 0.000 1.358 89 W HN -0.319 nan 8.180 nan 0.000 0.574 90 V N 2.529 122.674 119.914 0.384 0.000 2.370 90 V HA 0.654 4.780 4.120 0.010 0.000 0.283 90 V C 0.398 176.674 176.094 0.303 0.000 1.023 90 V CA -0.888 61.545 62.300 0.221 0.000 0.857 90 V CB 0.814 32.633 31.823 -0.007 0.000 0.985 90 V HN 0.651 nan 8.190 nan 0.000 0.443 91 G N 3.626 112.555 108.800 0.214 0.000 2.322 91 G HA2 0.550 4.515 3.960 0.010 0.000 0.309 91 G HA3 0.550 4.515 3.960 0.010 0.000 0.309 91 G C -1.521 173.541 174.900 0.270 0.000 1.121 91 G CA -0.224 45.069 45.100 0.323 0.000 0.886 91 G HN 0.615 nan 8.290 nan 0.000 0.447 92 Y N 1.598 121.970 120.300 0.120 0.000 2.436 92 Y HA 0.276 4.832 4.550 0.010 0.000 0.327 92 Y C 0.216 176.048 175.900 -0.113 0.000 1.138 92 Y CA -0.867 57.128 58.100 -0.175 0.000 1.042 92 Y CB 1.608 39.541 38.460 -0.878 0.000 1.302 92 Y HN 0.624 nan 8.280 nan 0.000 0.439 93 Q N 6.419 125.754 119.800 -0.774 0.000 2.435 93 Q HA -0.276 4.070 4.340 0.010 0.000 0.312 93 Q C 0.061 175.704 176.000 -0.596 0.000 1.333 93 Q CA 1.414 56.792 55.803 -0.708 0.000 0.883 93 Q CB -0.749 27.470 28.738 -0.866 0.000 1.170 93 Q HN 0.989 nan 8.270 nan 0.000 0.443 94 R N -2.433 117.484 120.500 -0.972 0.000 3.951 94 R HA -0.177 4.169 4.340 0.010 0.000 0.352 94 R C -0.181 175.348 176.300 -1.285 0.000 1.178 94 R CA 1.440 56.530 56.100 -1.683 0.000 0.949 94 R CB -1.266 28.598 30.300 -0.728 0.000 1.452 94 R HN 0.370 nan 8.270 nan 0.000 0.540 95 K N 0.090 120.037 120.400 -0.755 0.000 2.426 95 K HA 0.484 4.810 4.320 0.010 0.000 0.251 95 K C -0.503 176.146 176.600 0.081 0.000 0.941 95 K CA -0.640 55.480 56.287 -0.277 0.000 0.808 95 K CB 2.614 34.925 32.500 -0.315 0.000 1.265 95 K HN 0.001 nan 8.250 nan 0.000 0.432 96 c N 2.269 120.930 118.600 0.102 0.000 2.319 96 c HA 0.513 5.089 4.570 0.010 0.000 0.335 96 c C -0.736 173.579 174.090 0.374 0.000 1.274 96 c CA -0.831 55.705 56.329 0.345 0.000 1.806 96 c CB -0.855 41.824 42.510 0.282 0.000 2.329 96 c HN 0.615 nan 8.230 nan 0.000 0.524 97 Y N 1.477 122.100 120.300 0.538 0.000 2.468 97 Y HA 0.662 5.218 4.550 0.010 0.000 0.342 97 Y C -0.266 175.758 175.900 0.207 0.000 1.021 97 Y CA -0.910 57.450 58.100 0.432 0.000 1.079 97 Y CB 1.233 39.874 38.460 0.302 0.000 1.226 97 Y HN 0.661 nan 8.280 nan 0.000 0.460 98 F N 3.998 123.871 119.950 -0.129 0.000 2.547 98 F HA 0.655 5.188 4.527 0.009 0.000 0.316 98 F C -1.587 174.097 175.800 -0.193 0.000 1.121 98 F CA -1.228 56.397 58.000 -0.625 0.000 0.911 98 F CB 1.018 39.034 39.000 -1.640 0.000 1.179 98 F HN 0.471 nan 8.300 nan 0.000 0.443 99 I N 5.564 125.543 120.570 -0.984 0.000 2.404 99 I HA 0.414 4.590 4.170 0.010 0.000 0.293 99 I C -0.199 175.160 176.117 -1.263 0.000 0.992 99 I CA -0.420 60.354 61.300 -0.877 0.000 1.149 99 I CB 1.486 38.901 38.000 -0.975 0.000 1.315 99 I HN 0.785 nan 8.210 nan 0.000 0.446 100 S N 3.378 118.478 115.700 -1.000 0.000 2.600 100 S HA 0.166 4.642 4.470 0.010 0.000 0.265 100 S C 0.801 175.044 174.600 -0.594 0.000 1.325 100 S CA 0.237 57.830 58.200 -1.010 0.000 1.002 100 S CB 1.262 63.294 63.200 -1.946 0.000 0.921 100 S HN 0.765 nan 8.310 nan 0.000 0.554 101 T N -2.098 112.236 114.554 -0.366 0.000 3.044 101 T HA 0.384 4.740 4.350 0.010 0.000 0.260 101 T C 0.435 175.180 174.700 0.075 0.000 1.019 101 T CA 0.223 62.216 62.100 -0.178 0.000 0.921 101 T CB -0.761 68.028 68.868 -0.132 0.000 1.053 101 T HN 1.274 nan 8.240 nan 0.000 0.533 102 V N -1.930 118.013 119.914 0.048 0.000 3.130 102 V HA 0.729 4.855 4.120 0.010 0.000 0.310 102 V C -1.640 174.448 176.094 -0.010 0.000 1.158 102 V CA -1.623 60.725 62.300 0.080 0.000 1.029 102 V CB 2.273 34.168 31.823 0.120 0.000 1.057 102 V HN 0.134 nan 8.190 nan 0.000 0.436 103 K N 2.116 122.444 120.400 -0.121 0.000 2.159 103 K HA 0.805 5.131 4.320 0.010 0.000 0.266 103 K C -0.692 176.026 176.600 0.196 0.000 0.975 103 K CA -0.643 55.584 56.287 -0.101 0.000 0.865 103 K CB 2.021 34.275 32.500 -0.409 0.000 1.087 103 K HN 0.719 nan 8.250 nan 0.000 0.446 104 R N 0.145 120.862 120.500 0.362 0.000 2.795 104 R HA 0.258 4.604 4.340 0.010 0.000 0.268 104 R C -0.556 175.934 176.300 0.316 0.000 1.041 104 R CA -0.871 55.383 56.100 0.256 0.000 0.927 104 R CB 1.795 32.175 30.300 0.134 0.000 1.235 104 R HN 0.866 nan 8.270 nan 0.000 0.463 105 S N -0.752 115.051 115.700 0.171 0.000 2.596 105 S HA -0.025 4.451 4.470 0.010 0.000 0.260 105 S C 0.804 175.365 174.600 -0.065 0.000 1.336 105 S CA -0.472 57.826 58.200 0.163 0.000 0.993 105 S CB 0.566 63.804 63.200 0.063 0.000 0.923 105 S HN 0.749 nan 8.310 nan 0.000 0.567 106 W N 1.732 122.653 121.300 -0.632 0.000 2.333 106 W HA -0.129 4.536 4.660 0.008 0.000 0.316 106 W C 2.499 178.721 176.519 -0.496 0.000 1.215 106 W CA 2.246 58.968 57.345 -1.038 0.000 1.278 106 W CB -1.053 27.691 29.460 -1.193 0.000 1.154 106 W HN 0.770 nan 8.180 nan 0.000 0.486 107 T N -0.076 114.525 114.554 0.079 0.000 2.720 107 T HA -0.223 4.133 4.350 0.010 0.000 0.268 107 T C 1.835 176.429 174.700 -0.176 0.000 1.037 107 T CA 1.962 64.087 62.100 0.041 0.000 1.144 107 T CB -0.626 68.290 68.868 0.080 0.000 0.864 107 T HN 0.111 nan 8.240 nan 0.000 0.444 108 S N 1.114 116.697 115.700 -0.195 0.000 2.387 108 S HA 0.068 4.544 4.470 0.010 0.000 0.226 108 S C 2.573 176.877 174.600 -0.493 0.000 1.026 108 S CA 0.781 58.834 58.200 -0.244 0.000 0.972 108 S CB -0.453 62.656 63.200 -0.152 0.000 0.814 108 S HN 0.586 nan 8.310 nan 0.000 0.477 109 A N 1.521 123.918 122.820 -0.705 0.000 1.877 109 A HA -0.182 4.144 4.320 0.010 0.000 0.216 109 A C 2.123 179.141 177.584 -0.943 0.000 1.186 109 A CA 1.911 53.154 52.037 -1.323 0.000 0.620 109 A CB -0.844 17.548 19.000 -1.014 0.000 0.822 109 A HN 0.424 nan 8.150 nan 0.000 0.443 110 Q N 0.604 119.946 119.800 -0.764 0.000 2.096 110 Q HA -0.189 4.157 4.340 0.010 0.000 0.204 110 Q C 1.690 177.496 176.000 -0.324 0.000 0.982 110 Q CA 2.301 57.756 55.803 -0.581 0.000 0.850 110 Q CB -0.443 27.894 28.738 -0.669 0.000 0.901 110 Q HN 0.661 nan 8.270 nan 0.000 0.422 111 N N -0.194 118.336 118.700 -0.284 0.000 2.188 111 N HA -0.088 4.658 4.740 0.010 0.000 0.184 111 N C 1.451 176.877 175.510 -0.141 0.000 1.018 111 N CA 1.331 54.281 53.050 -0.167 0.000 0.858 111 N CB -0.504 37.904 38.487 -0.131 0.000 0.989 111 N HN 0.410 nan 8.380 nan 0.000 0.426 112 A N 0.745 123.437 122.820 -0.213 0.000 1.877 112 A HA -0.140 4.186 4.320 0.010 0.000 0.216 112 A C 2.662 180.310 177.584 0.106 0.000 1.186 112 A CA 1.300 53.309 52.037 -0.047 0.000 0.620 112 A CB -1.058 17.894 19.000 -0.079 0.000 0.822 112 A HN 0.420 nan 8.150 nan 0.000 0.443 113 c N 0.222 118.850 118.600 0.046 0.000 2.413 113 c HA -0.119 4.457 4.570 0.010 0.000 0.276 113 c C 3.380 177.561 174.090 0.152 0.000 1.248 113 c CA 1.523 57.969 56.329 0.195 0.000 1.742 113 c CB -1.358 41.230 42.510 0.131 0.000 2.017 113 c HN 0.799 nan 8.230 nan 0.000 0.481 114 S N 0.759 116.477 115.700 0.031 0.000 2.442 114 S HA -0.133 4.343 4.470 0.010 0.000 0.236 114 S C 1.405 175.986 174.600 -0.032 0.000 1.007 114 S CA 1.233 59.437 58.200 0.006 0.000 0.965 114 S CB -0.454 62.731 63.200 -0.025 0.000 0.773 114 S HN 0.605 nan 8.310 nan 0.000 0.504 115 E N 1.023 121.172 120.200 -0.084 0.000 2.516 115 E HA 0.002 4.358 4.350 0.010 0.000 0.199 115 E C 0.272 176.583 176.600 -0.481 0.000 1.069 115 E CA 0.509 56.757 56.400 -0.254 0.000 0.876 115 E CB -0.205 29.317 29.700 -0.297 0.000 0.843 115 E HN 0.740 nan 8.360 nan 0.000 0.530 116 H N -0.940 118.158 119.070 0.048 0.000 2.549 116 H HA 0.229 4.791 4.556 0.010 0.000 0.253 116 H C 0.894 176.218 175.328 -0.007 0.000 1.170 116 H CA 0.294 56.371 56.048 0.048 0.000 0.943 116 H CB 0.775 30.642 29.762 0.174 0.000 1.849 116 H HN 0.167 nan 8.280 nan 0.000 0.603 117 G N 1.204 110.025 108.800 0.035 0.000 2.203 117 G HA2 -0.250 3.716 3.960 0.010 0.000 0.263 117 G HA3 -0.250 3.716 3.960 0.010 0.000 0.263 117 G C 0.397 175.316 174.900 0.032 0.000 1.012 117 G CA 0.603 45.703 45.100 0.001 0.000 0.749 117 G HN 0.722 nan 8.290 nan 0.000 0.512 118 A N -2.021 120.874 122.820 0.125 0.000 2.464 118 A HA 1.012 5.337 4.320 0.010 0.000 0.268 118 A C 0.132 177.802 177.584 0.143 0.000 1.244 118 A CA 0.496 52.640 52.037 0.179 0.000 0.871 118 A CB 1.752 21.004 19.000 0.420 0.000 1.400 118 A HN 1.301 nan 8.150 nan 0.000 0.455 119 T N -0.823 113.822 114.554 0.152 0.000 2.843 119 T HA 0.515 4.871 4.350 0.010 0.000 0.302 119 T C -1.121 173.652 174.700 0.122 0.000 1.232 119 T CA -0.538 61.620 62.100 0.095 0.000 1.009 119 T CB 0.646 69.566 68.868 0.088 0.000 1.254 119 T HN 0.578 nan 8.240 nan 0.000 0.504 120 L N 2.665 123.907 121.223 0.032 0.000 2.540 120 L HA 0.326 4.672 4.340 0.010 0.000 0.276 120 L C 1.189 178.195 176.870 0.227 0.000 1.212 120 L CA -0.414 54.477 54.840 0.085 0.000 0.893 120 L CB 0.315 42.271 42.059 -0.172 0.000 1.138 120 L HN 0.930 nan 8.230 nan 0.000 0.491 121 A N 4.624 127.625 122.820 0.301 0.000 2.581 121 A HA 0.089 4.415 4.320 0.010 0.000 0.257 121 A C 0.002 177.748 177.584 0.269 0.000 1.022 121 A CA -0.013 52.206 52.037 0.303 0.000 0.812 121 A CB -0.376 18.880 19.000 0.425 0.000 0.918 121 A HN 0.435 nan 8.150 nan 0.000 0.516 122 V N 4.830 124.781 119.914 0.062 0.000 2.509 122 V HA 0.328 4.454 4.120 0.010 0.000 0.284 122 V C 0.317 176.252 176.094 -0.266 0.000 1.047 122 V CA -0.108 61.989 62.300 -0.339 0.000 0.952 122 V CB 1.345 32.902 31.823 -0.443 0.000 0.988 122 V HN 0.655 nan 8.190 nan 0.000 0.469 123 I N 4.043 124.356 120.570 -0.427 0.000 2.405 123 I HA 0.365 4.540 4.170 0.010 0.000 0.280 123 I C 0.280 176.626 176.117 0.381 0.000 1.027 123 I CA -0.283 61.140 61.300 0.205 0.000 1.161 123 I CB 1.302 39.612 38.000 0.518 0.000 1.300 123 I HN 0.550 nan 8.210 nan 0.000 0.463 124 D N 3.198 123.716 120.400 0.196 0.000 2.354 124 D HA 0.032 4.678 4.640 0.010 0.000 0.209 124 D C 0.722 176.993 176.300 -0.048 0.000 1.015 124 D CA 0.675 54.755 54.000 0.133 0.000 0.867 124 D CB 0.627 41.408 40.800 -0.031 0.000 0.933 124 D HN 0.604 nan 8.370 nan 0.000 0.520 125 S N -1.306 114.392 115.700 -0.004 0.000 2.615 125 S HA 0.250 4.726 4.470 0.010 0.000 0.269 125 S C 0.641 175.173 174.600 -0.113 0.000 1.161 125 S CA -0.793 57.193 58.200 -0.356 0.000 0.817 125 S CB 2.160 65.238 63.200 -0.203 0.000 1.131 125 S HN -0.186 nan 8.310 nan 0.000 0.467 126 E N 0.825 120.908 120.200 -0.194 0.000 2.085 126 E HA -0.169 4.187 4.350 0.010 0.000 0.194 126 E C 1.555 178.264 176.600 0.182 0.000 0.994 126 E CA 1.360 57.839 56.400 0.132 0.000 0.801 126 E CB -0.206 29.545 29.700 0.085 0.000 0.743 126 E HN 0.549 nan 8.360 nan 0.000 0.453 127 K N 0.542 121.019 120.400 0.129 0.000 2.057 127 K HA -0.159 4.167 4.320 0.010 0.000 0.207 127 K C 1.815 178.640 176.600 0.376 0.000 1.049 127 K CA 1.452 57.877 56.287 0.228 0.000 0.931 127 K CB -0.029 32.565 32.500 0.156 0.000 0.714 127 K HN 0.041 nan 8.250 nan 0.000 0.440 128 D N 0.667 121.256 120.400 0.316 0.000 2.097 128 D HA -0.180 4.466 4.640 0.010 0.000 0.195 128 D C 1.782 178.309 176.300 0.377 0.000 0.989 128 D CA 1.161 55.408 54.000 0.412 0.000 0.827 128 D CB -0.129 40.880 40.800 0.348 0.000 0.966 128 D HN 0.039 nan 8.370 nan 0.000 0.456 129 M N 1.061 120.862 119.600 0.335 0.000 2.086 129 M HA -0.129 4.357 4.480 0.010 0.000 0.261 129 M C 1.312 177.681 176.300 0.115 0.000 1.067 129 M CA 1.486 56.915 55.300 0.215 0.000 1.116 129 M CB -0.386 32.375 32.600 0.268 0.000 1.348 129 M HN -0.124 nan 8.290 nan 0.000 0.407 130 N N -0.337 118.450 118.700 0.145 0.000 2.120 130 N HA -0.157 4.589 4.740 0.010 0.000 0.188 130 N C 1.702 177.220 175.510 0.012 0.000 1.024 130 N CA 1.680 54.772 53.050 0.070 0.000 0.852 130 N CB -0.861 37.680 38.487 0.090 0.000 1.003 130 N HN 0.532 nan 8.380 nan 0.000 0.424 131 F N 1.809 121.712 119.950 -0.078 0.000 2.102 131 F HA -0.028 4.504 4.527 0.009 0.000 0.298 131 F C 2.096 177.777 175.800 -0.199 0.000 1.105 131 F CA 0.991 58.835 58.000 -0.260 0.000 1.239 131 F CB -0.478 38.227 39.000 -0.492 0.000 0.991 131 F HN -0.081 nan 8.300 nan 0.000 0.474 132 L N 0.281 121.290 121.223 -0.356 0.000 2.046 132 L HA -0.231 4.115 4.340 0.010 0.000 0.208 132 L C 2.531 179.228 176.870 -0.288 0.000 1.077 132 L CA 1.657 56.280 54.840 -0.361 0.000 0.747 132 L CB -0.594 41.460 42.059 -0.008 0.000 0.896 132 L HN 0.119 nan 8.230 nan 0.000 0.432 133 K N -0.577 119.710 120.400 -0.188 0.000 2.057 133 K HA -0.220 4.106 4.320 0.010 0.000 0.207 133 K C 2.241 178.723 176.600 -0.196 0.000 1.049 133 K CA 1.279 57.475 56.287 -0.151 0.000 0.931 133 K CB -0.149 32.290 32.500 -0.100 0.000 0.714 133 K HN 0.176 nan 8.250 nan 0.000 0.440 134 R N -0.087 120.270 120.500 -0.238 0.000 2.066 134 R HA -0.167 4.179 4.340 0.010 0.000 0.232 134 R C 2.325 178.451 176.300 -0.290 0.000 1.131 134 R CA 1.340 57.300 56.100 -0.233 0.000 0.955 134 R CB -0.319 29.852 30.300 -0.216 0.000 0.851 134 R HN 0.194 nan 8.270 nan 0.000 0.432 135 Y N 0.872 120.768 120.300 -0.672 0.000 2.224 135 Y HA -0.153 4.403 4.550 0.010 0.000 0.289 135 Y C 1.956 177.521 175.900 -0.558 0.000 1.146 135 Y CA 1.168 58.844 58.100 -0.707 0.000 1.182 135 Y CB -0.603 37.160 38.460 -1.163 0.000 0.983 135 Y HN 0.187 nan 8.280 nan 0.000 0.524 136 A N -0.053 122.448 122.820 -0.532 0.000 1.877 136 A HA 0.229 4.554 4.320 0.010 0.000 0.216 136 A C 1.841 179.155 177.584 -0.450 0.000 1.186 136 A CA 1.848 53.464 52.037 -0.701 0.000 0.620 136 A CB -1.489 17.269 19.000 -0.403 0.000 0.822 136 A HN 0.992 nan 8.150 nan 0.000 0.443 137 G N -1.975 106.666 108.800 -0.265 0.000 2.632 137 G HA2 -0.253 3.713 3.960 0.010 0.000 0.224 137 G HA3 -0.253 3.713 3.960 0.010 0.000 0.224 137 G C 0.536 175.388 174.900 -0.081 0.000 1.341 137 G CA 0.266 45.264 45.100 -0.169 0.000 0.880 137 G HN 0.501 nan 8.290 nan 0.000 0.566 138 R N 0.658 121.117 120.500 -0.067 0.000 2.120 138 R HA -0.002 4.344 4.340 0.010 0.000 0.234 138 R C 0.804 177.097 176.300 -0.012 0.000 1.123 138 R CA 1.388 57.466 56.100 -0.037 0.000 0.975 138 R CB -0.209 30.062 30.300 -0.048 0.000 0.866 138 R HN 0.573 nan 8.270 nan 0.000 0.446 139 E N 1.768 121.968 120.200 -0.000 0.000 2.366 139 E HA 0.042 4.398 4.350 0.010 0.000 0.266 139 E C -0.350 176.279 176.600 0.049 0.000 1.051 139 E CA 0.067 56.466 56.400 -0.002 0.000 0.884 139 E CB 0.650 30.332 29.700 -0.030 0.000 1.006 139 E HN 0.209 nan 8.360 nan 0.000 0.417 140 E N 1.622 121.757 120.200 -0.108 0.000 2.373 140 E HA 0.174 4.530 4.350 0.010 0.000 0.267 140 E C -0.612 175.863 176.600 -0.208 0.000 1.032 140 E CA 0.179 56.493 56.400 -0.144 0.000 0.889 140 E CB 0.408 29.709 29.700 -0.665 0.000 0.984 140 E HN 0.305 nan 8.360 nan 0.000 0.425 141 H N 0.739 119.817 119.070 0.014 0.000 2.667 141 H HA 0.207 4.769 4.556 0.010 0.000 0.353 141 H C -1.085 174.379 175.328 0.227 0.000 1.072 141 H CA -0.630 55.457 56.048 0.066 0.000 1.214 141 H CB 0.748 30.552 29.762 0.070 0.000 1.600 141 H HN 0.480 nan 8.280 nan 0.000 0.527 142 W N 3.836 125.397 121.300 0.435 0.000 2.210 142 W HA 0.349 5.015 4.660 0.011 0.000 0.330 142 W C 0.096 176.846 176.519 0.384 0.000 1.334 142 W CA -0.356 57.246 57.345 0.429 0.000 1.227 142 W CB 0.549 30.201 29.460 0.321 0.000 1.178 142 W HN 0.369 nan 8.180 nan 0.000 0.560 143 V N 0.480 120.816 119.914 0.703 0.000 3.155 143 V HA 0.750 4.876 4.120 0.010 0.000 0.313 143 V C 0.596 177.034 176.094 0.573 0.000 1.162 143 V CA -0.915 61.698 62.300 0.523 0.000 1.048 143 V CB 1.200 33.280 31.823 0.428 0.000 1.092 143 V HN 0.687 nan 8.190 nan 0.000 0.447 144 G N 0.407 109.532 108.800 0.542 0.000 3.352 144 G HA2 0.352 4.318 3.960 0.010 0.000 0.236 144 G HA3 0.352 4.318 3.960 0.010 0.000 0.236 144 G C -0.399 174.929 174.900 0.713 0.000 1.324 144 G CA 0.325 45.806 45.100 0.635 0.000 1.404 144 G HN 0.547 nan 8.290 nan 0.000 0.542 145 L N 0.595 122.099 121.223 0.468 0.000 2.356 145 L HA 0.720 5.066 4.340 0.010 0.000 0.277 145 L C -0.305 176.580 176.870 0.025 0.000 0.996 145 L CA -0.950 53.865 54.840 -0.042 0.000 0.822 145 L CB 1.813 43.496 42.059 -0.626 0.000 1.256 145 L HN 0.346 nan 8.230 nan 0.000 0.413 146 K N 3.311 123.737 120.400 0.043 0.000 2.575 146 K HA 0.730 5.056 4.320 0.010 0.000 0.279 146 K C -1.892 174.742 176.600 0.057 0.000 0.969 146 K CA -1.011 55.267 56.287 -0.014 0.000 0.868 146 K CB 1.953 33.957 32.500 -0.827 0.000 1.457 146 K HN 0.448 nan 8.250 nan 0.000 0.426 147 K N 1.348 121.650 120.400 -0.163 0.000 2.422 147 K HA 0.404 4.730 4.320 0.010 0.000 0.251 147 K C -0.918 175.495 176.600 -0.310 0.000 0.933 147 K CA -0.970 55.112 56.287 -0.342 0.000 0.798 147 K CB 2.051 34.068 32.500 -0.805 0.000 1.238 147 K HN 0.456 nan 8.250 nan 0.000 0.428 148 E N 1.779 121.835 120.200 -0.240 0.000 2.314 148 E HA 0.274 4.630 4.350 0.010 0.000 0.262 148 E C -2.360 174.161 176.600 -0.132 0.000 1.093 148 E CA -2.214 54.054 56.400 -0.220 0.000 0.908 148 E CB 0.559 30.061 29.700 -0.330 0.000 1.091 148 E HN 0.463 nan 8.360 nan 0.000 0.425 149 P HA -0.007 nan 4.420 nan 0.000 0.262 149 P C 0.334 177.686 177.300 0.087 0.000 1.182 149 P CA 0.976 64.053 63.100 -0.038 0.000 0.761 149 P CB 0.224 31.903 31.700 -0.036 0.000 0.795 150 G N 1.341 110.127 108.800 -0.022 0.000 2.305 150 G HA2 -0.243 3.723 3.960 0.010 0.000 0.287 150 G HA3 -0.243 3.723 3.960 0.010 0.000 0.287 150 G C -0.203 174.584 174.900 -0.188 0.000 1.036 150 G CA 0.147 45.198 45.100 -0.082 0.000 0.887 150 G HN 0.684 nan 8.290 nan 0.000 0.505 151 H N -0.683 118.280 119.070 -0.179 0.000 2.928 151 H HA 0.604 5.165 4.556 0.008 0.000 0.371 151 H C -2.102 173.089 175.328 -0.228 0.000 1.186 151 H CA -1.069 54.880 56.048 -0.164 0.000 1.134 151 H CB 2.048 31.728 29.762 -0.136 0.000 1.824 151 H HN 0.158 nan 8.280 nan 0.000 0.554 152 P HA -0.018 nan 4.420 nan 0.000 0.274 152 P C -0.555 176.701 177.300 -0.074 0.000 1.246 152 P CA -0.426 62.622 63.100 -0.087 0.000 0.795 152 P CB 0.969 32.672 31.700 0.004 0.000 1.006 153 W N 1.247 122.522 121.300 -0.042 0.000 2.193 153 W HA 0.137 4.801 4.660 0.008 0.000 0.338 153 W C 0.939 177.370 176.519 -0.146 0.000 1.310 153 W CA 0.077 57.337 57.345 -0.141 0.000 1.243 153 W CB 0.324 29.656 29.460 -0.213 0.000 1.165 153 W HN 0.058 nan 8.180 nan 0.000 0.566 154 K N 2.405 122.846 120.400 0.068 0.000 2.422 154 K HA 0.222 4.548 4.320 0.010 0.000 0.251 154 K C -0.998 175.594 176.600 -0.014 0.000 0.933 154 K CA -1.065 55.240 56.287 0.031 0.000 0.798 154 K CB 1.584 34.130 32.500 0.078 0.000 1.238 154 K HN 0.468 nan 8.250 nan 0.000 0.428 155 W N 0.948 122.357 121.300 0.181 0.000 2.126 155 W HA -0.067 4.597 4.660 0.006 0.000 0.346 155 W C 1.857 178.510 176.519 0.223 0.000 1.279 155 W CA 0.000 57.454 57.345 0.182 0.000 1.259 155 W CB 0.548 30.117 29.460 0.181 0.000 1.133 155 W HN 0.706 nan 8.180 nan 0.000 0.592 156 S N 0.181 116.245 115.700 0.607 0.000 2.469 156 S HA -0.270 4.206 4.470 0.010 0.000 0.238 156 S C 1.088 175.876 174.600 0.314 0.000 0.998 156 S CA 1.461 59.947 58.200 0.477 0.000 0.957 156 S CB -0.473 62.937 63.200 0.350 0.000 0.764 156 S HN 0.650 nan 8.310 nan 0.000 0.514 157 N N 0.617 119.500 118.700 0.305 0.000 2.230 157 N HA 0.307 5.053 4.740 0.010 0.000 0.202 157 N C 1.191 176.820 175.510 0.198 0.000 1.119 157 N CA 0.555 53.726 53.050 0.201 0.000 0.851 157 N CB -0.032 38.541 38.487 0.143 0.000 0.990 157 N HN 0.537 nan 8.380 nan 0.000 0.497 158 G N 0.189 109.137 108.800 0.248 0.000 2.279 158 G HA2 -0.325 3.641 3.960 0.010 0.000 0.223 158 G HA3 -0.325 3.641 3.960 0.010 0.000 0.223 158 G C 0.003 175.043 174.900 0.234 0.000 1.015 158 G CA 0.135 45.355 45.100 0.201 0.000 0.621 158 G HN 0.633 nan 8.290 nan 0.000 0.506 159 K N 2.164 122.743 120.400 0.299 0.000 2.440 159 K HA 0.302 4.628 4.320 0.010 0.000 0.270 159 K C 1.003 177.859 176.600 0.426 0.000 0.980 159 K CA 0.490 56.980 56.287 0.339 0.000 0.953 159 K CB 0.163 32.870 32.500 0.345 0.000 0.925 159 K HN 0.626 nan 8.250 nan 0.000 0.497 160 E N 2.773 123.178 120.200 0.342 0.000 2.343 160 E HA 0.074 4.430 4.350 0.010 0.000 0.269 160 E C -0.889 175.966 176.600 0.425 0.000 1.047 160 E CA -0.679 55.899 56.400 0.296 0.000 0.874 160 E CB 0.600 30.417 29.700 0.194 0.000 1.033 160 E HN 0.339 nan 8.360 nan 0.000 0.409 161 F N 3.614 123.606 119.950 0.069 0.000 2.411 161 F HA 0.209 4.742 4.527 0.009 0.000 0.350 161 F C 0.364 176.209 175.800 0.074 0.000 1.114 161 F CA -1.664 56.339 58.000 0.005 0.000 1.135 161 F CB 0.864 39.624 39.000 -0.399 0.000 1.120 161 F HN 0.550 nan 8.300 nan 0.000 0.495 162 N N 3.357 121.928 118.700 -0.215 0.000 2.370 162 N HA -0.029 4.717 4.740 0.010 0.000 0.198 162 N C -0.375 174.778 175.510 -0.596 0.000 1.156 162 N CA 0.191 53.092 53.050 -0.248 0.000 0.839 162 N CB -0.683 37.821 38.487 0.029 0.000 0.989 162 N HN 0.589 nan 8.380 nan 0.000 0.468 163 N N 0.411 118.137 118.700 -1.624 0.000 2.727 163 N HA -0.161 4.585 4.740 0.010 0.000 0.249 163 N C -0.108 174.987 175.510 -0.691 0.000 1.048 163 N CA 0.978 53.210 53.050 -1.363 0.000 0.714 163 N CB -1.247 36.930 38.487 -0.518 0.000 0.959 163 N HN 0.758 nan 8.380 nan 0.000 0.544 164 W N -0.081 120.869 121.300 -0.582 0.000 2.937 164 W HA 0.089 4.754 4.660 0.007 0.000 0.245 164 W C 0.286 176.874 176.519 0.116 0.000 1.306 164 W CA -0.078 57.204 57.345 -0.105 0.000 1.470 164 W CB -0.660 28.831 29.460 0.051 0.000 1.132 164 W HN 0.123 nan 8.180 nan 0.000 0.675 165 F N 0.867 120.541 119.950 -0.459 0.000 2.620 165 F HA 0.625 5.158 4.527 0.012 0.000 0.320 165 F C -0.850 174.855 175.800 -0.158 0.000 1.069 165 F CA -2.475 55.321 58.000 -0.339 0.000 0.953 165 F CB 0.582 39.186 39.000 -0.659 0.000 1.322 165 F HN -0.241 nan 8.300 nan 0.000 0.479 166 N N 0.310 119.119 118.700 0.182 0.000 2.443 166 N HA 0.571 5.317 4.740 0.010 0.000 0.295 166 N C -1.893 173.688 175.510 0.118 0.000 1.076 166 N CA -0.524 52.583 53.050 0.095 0.000 0.919 166 N CB 1.864 40.394 38.487 0.071 0.000 1.176 166 N HN 0.620 nan 8.380 nan 0.000 0.487 167 V N 2.997 122.925 119.914 0.024 0.000 2.334 167 V HA 0.331 4.457 4.120 0.010 0.000 0.281 167 V C 0.564 176.682 176.094 0.040 0.000 1.016 167 V CA -0.721 61.544 62.300 -0.058 0.000 0.832 167 V CB 0.644 32.249 31.823 -0.364 0.000 0.999 167 V HN 0.928 nan 8.190 nan 0.000 0.439 168 T N 2.126 116.681 114.554 0.002 0.000 2.754 168 T HA 0.709 5.065 4.350 0.010 0.000 0.286 168 T C 0.604 175.348 174.700 0.072 0.000 0.997 168 T CA 0.359 62.482 62.100 0.038 0.000 0.982 168 T CB 1.338 70.212 68.868 0.011 0.000 1.027 168 T HN 1.889 nan 8.240 nan 0.000 0.529 169 G N 0.296 109.147 108.800 0.086 0.000 2.796 169 G HA2 -0.028 3.938 3.960 0.010 0.000 0.571 169 G HA3 -0.028 3.938 3.960 0.010 0.000 0.571 169 G C 0.223 175.201 174.900 0.129 0.000 1.370 169 G CA -0.064 45.103 45.100 0.111 0.000 0.856 169 G HN 1.837 nan 8.290 nan 0.000 0.538 170 S N -0.621 115.151 115.700 0.120 0.000 2.846 170 S HA 0.390 4.866 4.470 0.010 0.000 0.249 170 S C 0.048 174.703 174.600 0.091 0.000 1.028 170 S CA 0.249 58.505 58.200 0.093 0.000 1.043 170 S CB 0.741 63.974 63.200 0.054 0.000 0.990 170 S HN 0.674 nan 8.310 nan 0.000 0.564 171 D N 2.168 122.661 120.400 0.154 0.000 2.451 171 D HA 0.322 4.967 4.640 0.010 0.000 0.259 171 D C 0.579 176.978 176.300 0.165 0.000 1.201 171 D CA -0.316 53.774 54.000 0.150 0.000 1.028 171 D CB 0.810 41.736 40.800 0.210 0.000 1.095 171 D HN 0.105 nan 8.370 nan 0.000 0.539 172 K N -0.552 119.904 120.400 0.093 0.000 2.358 172 K HA 0.235 4.561 4.320 0.010 0.000 0.200 172 K C -0.255 176.415 176.600 0.116 0.000 1.030 172 K CA -0.086 56.203 56.287 0.003 0.000 1.097 172 K CB 0.509 32.910 32.500 -0.165 0.000 0.862 172 K HN 0.179 nan 8.250 nan 0.000 0.534 173 c N 1.245 119.946 118.600 0.168 0.000 2.455 173 c HA 0.470 5.045 4.570 0.010 0.000 0.320 173 c C 0.090 174.433 174.090 0.421 0.000 1.226 173 c CA -0.952 55.393 56.329 0.027 0.000 1.569 173 c CB 1.496 43.746 42.510 -0.433 0.000 2.200 173 c HN 0.000 nan 8.230 nan 0.000 0.491 174 V N 4.104 124.217 119.914 0.332 0.000 2.481 174 V HA 0.656 4.781 4.120 0.010 0.000 0.286 174 V C -0.217 176.227 176.094 0.583 0.000 1.042 174 V CA -0.192 62.256 62.300 0.246 0.000 0.928 174 V CB 1.000 32.727 31.823 -0.160 0.000 0.986 174 V HN 0.800 nan 8.190 nan 0.000 0.462 175 F N 4.849 124.978 119.950 0.298 0.000 2.664 175 F HA 0.993 5.526 4.527 0.010 0.000 0.329 175 F C -1.184 174.662 175.800 0.076 0.000 1.090 175 F CA -1.489 56.626 58.000 0.192 0.000 0.978 175 F CB 1.601 40.524 39.000 -0.128 0.000 1.378 175 F HN 0.389 nan 8.300 nan 0.000 0.495 176 L N 0.040 121.432 121.223 0.282 0.000 2.568 176 L HA 0.839 5.184 4.340 0.010 0.000 0.257 176 L C -1.357 175.661 176.870 0.247 0.000 1.024 176 L CA -1.271 53.625 54.840 0.093 0.000 0.854 176 L CB 1.816 43.852 42.059 -0.039 0.000 1.460 176 L HN 1.006 nan 8.230 nan 0.000 0.409 177 K N -1.209 119.267 120.400 0.126 0.000 2.507 177 K HA 0.414 4.739 4.320 0.010 0.000 0.284 177 K C -0.368 176.230 176.600 -0.004 0.000 1.038 177 K CA -0.263 56.077 56.287 0.088 0.000 0.903 177 K CB 1.372 33.952 32.500 0.134 0.000 1.531 177 K HN 0.741 nan 8.250 nan 0.000 0.430 178 N N -0.591 118.088 118.700 -0.036 0.000 2.585 178 N HA -0.164 4.582 4.740 0.010 0.000 0.188 178 N C 0.454 175.942 175.510 -0.036 0.000 1.102 178 N CA 1.410 54.426 53.050 -0.058 0.000 0.920 178 N CB -0.259 38.184 38.487 -0.073 0.000 0.963 178 N HN 0.706 nan 8.380 nan 0.000 0.447 179 T N -3.300 111.246 114.554 -0.013 0.000 3.004 179 T HA 0.135 4.491 4.350 0.010 0.000 0.266 179 T C 0.105 174.799 174.700 -0.011 0.000 0.986 179 T CA -0.477 61.617 62.100 -0.009 0.000 0.902 179 T CB 0.152 69.022 68.868 0.004 0.000 1.118 179 T HN 0.567 nan 8.240 nan 0.000 0.522 180 E N -0.305 119.883 120.200 -0.019 0.000 2.422 180 E HA 0.559 4.915 4.350 0.010 0.000 0.280 180 E C -2.204 174.306 176.600 -0.150 0.000 1.091 180 E CA -1.216 55.147 56.400 -0.061 0.000 0.849 180 E CB 1.472 31.158 29.700 -0.024 0.000 1.353 180 E HN -0.045 nan 8.360 nan 0.000 0.449 181 V N 1.291 121.063 119.914 -0.237 0.000 2.419 181 V HA 0.589 4.715 4.120 0.010 0.000 0.287 181 V C -0.678 175.158 176.094 -0.430 0.000 1.017 181 V CA -0.276 61.804 62.300 -0.367 0.000 0.844 181 V CB 1.009 32.627 31.823 -0.342 0.000 1.011 181 V HN 0.733 nan 8.190 nan 0.000 0.429 182 S N 2.932 118.146 115.700 -0.809 0.000 2.840 182 S HA 0.843 5.319 4.470 0.010 0.000 0.307 182 S C -0.306 173.952 174.600 -0.569 0.000 1.180 182 S CA -0.032 57.814 58.200 -0.589 0.000 0.846 182 S CB 2.227 65.203 63.200 -0.374 0.000 1.233 182 S HN 0.898 nan 8.310 nan 0.000 0.548 183 S N 0.573 116.229 115.700 -0.073 0.000 2.621 183 S HA 0.883 5.359 4.470 0.010 0.000 0.302 183 S C -0.641 174.247 174.600 0.479 0.000 1.093 183 S CA -0.629 57.713 58.200 0.238 0.000 1.017 183 S CB 1.517 64.902 63.200 0.308 0.000 1.077 183 S HN 0.754 nan 8.310 nan 0.000 0.517 184 M N 0.761 120.696 119.600 0.558 0.000 2.578 184 M HA 0.412 4.898 4.480 0.010 0.000 0.276 184 M C -1.838 174.733 176.300 0.452 0.000 1.245 184 M CA -0.190 55.386 55.300 0.460 0.000 0.871 184 M CB 1.853 34.656 32.600 0.339 0.000 1.722 184 M HN 0.806 nan 8.290 nan 0.000 0.473 185 E N 1.318 121.701 120.200 0.305 0.000 2.480 185 E HA 0.046 4.402 4.350 0.010 0.000 0.258 185 E C 0.491 177.285 176.600 0.324 0.000 0.984 185 E CA -0.085 56.453 56.400 0.230 0.000 0.930 185 E CB 0.243 30.032 29.700 0.148 0.000 0.936 185 E HN 0.776 nan 8.360 nan 0.000 0.466 186 c N 3.232 121.914 118.600 0.138 0.000 2.410 186 c HA -0.110 4.466 4.570 0.010 0.000 0.281 186 c C 1.907 176.042 174.090 0.075 0.000 1.318 186 c CA 0.352 56.660 56.329 -0.035 0.000 1.776 186 c CB -0.659 41.733 42.510 -0.197 0.000 1.942 186 c HN 0.730 nan 8.230 nan 0.000 0.508 187 E N 0.847 121.121 120.200 0.124 0.000 2.482 187 E HA 0.025 4.381 4.350 0.010 0.000 0.196 187 E C 0.881 177.602 176.600 0.202 0.000 1.047 187 E CA 0.245 56.720 56.400 0.125 0.000 0.869 187 E CB -0.179 29.566 29.700 0.074 0.000 0.836 187 E HN 0.633 nan 8.360 nan 0.000 0.520 188 K N 1.408 121.996 120.400 0.315 0.000 2.382 188 K HA 0.060 4.385 4.320 0.010 0.000 0.275 188 K C -0.306 176.508 176.600 0.357 0.000 1.009 188 K CA -0.011 56.441 56.287 0.275 0.000 0.970 188 K CB 0.280 32.912 32.500 0.219 0.000 0.934 188 K HN -0.043 nan 8.250 nan 0.000 0.479 189 N N 4.401 123.198 118.700 0.163 0.000 2.406 189 N HA 0.193 4.939 4.740 0.010 0.000 0.251 189 N C -0.948 174.543 175.510 -0.033 0.000 1.069 189 N CA -0.271 52.859 53.050 0.134 0.000 0.947 189 N CB 0.593 39.100 38.487 0.034 0.000 1.111 189 N HN 0.224 nan 8.380 nan 0.000 0.497 190 L N 1.947 123.176 121.223 0.009 0.000 2.327 190 L HA 0.500 4.846 4.340 0.010 0.000 0.258 190 L C -0.391 176.379 176.870 -0.167 0.000 1.024 190 L CA -1.130 53.480 54.840 -0.383 0.000 0.825 190 L CB 1.093 42.578 42.059 -0.957 0.000 1.386 190 L HN 0.380 nan 8.230 nan 0.000 0.417 191 Y N -0.074 120.066 120.300 -0.267 0.000 2.279 191 Y HA 0.155 4.710 4.550 0.009 0.000 0.350 191 Y C 0.010 175.967 175.900 0.095 0.000 1.288 191 Y CA 0.292 58.237 58.100 -0.258 0.000 1.547 191 Y CB 0.384 38.387 38.460 -0.761 0.000 1.381 191 Y HN 0.581 nan 8.280 nan 0.000 0.630 192 W N -1.039 120.449 121.300 0.313 0.000 3.042 192 W HA 0.795 5.461 4.660 0.010 0.000 0.342 192 W C -2.520 174.193 176.519 0.324 0.000 1.240 192 W CA -1.423 56.142 57.345 0.366 0.000 1.166 192 W CB 0.602 30.265 29.460 0.339 0.000 1.469 192 W HN 0.214 nan 8.180 nan 0.000 0.579 193 I N 2.590 123.484 120.570 0.540 0.000 2.534 193 I HA 0.438 4.614 4.170 0.010 0.000 0.288 193 I C -0.657 175.769 176.117 0.516 0.000 1.077 193 I CA -0.590 60.940 61.300 0.383 0.000 1.051 193 I CB 1.573 39.751 38.000 0.296 0.000 1.234 193 I HN 0.559 nan 8.210 nan 0.000 0.425 194 c N 4.123 123.027 118.600 0.507 0.000 2.486 194 c HA 0.787 5.362 4.570 0.010 0.000 0.348 194 c C -0.191 174.128 174.090 0.382 0.000 1.203 194 c CA -0.521 56.075 56.329 0.446 0.000 1.911 194 c CB 1.199 44.004 42.510 0.490 0.000 2.340 194 c HN 0.891 nan 8.230 nan 0.000 0.511 195 N N 0.347 119.206 118.700 0.265 0.000 2.708 195 N HA 0.698 5.444 4.740 0.010 0.000 0.257 195 N C -1.704 173.857 175.510 0.085 0.000 1.373 195 N CA -0.835 52.249 53.050 0.058 0.000 0.843 195 N CB 1.183 39.340 38.487 -0.550 0.000 1.503 195 N HN 0.876 nan 8.380 nan 0.000 0.504 196 K N -2.067 118.338 120.400 0.008 0.000 2.579 196 K HA 0.596 4.922 4.320 0.010 0.000 0.284 196 K C -3.363 173.196 176.600 -0.067 0.000 0.990 196 K CA -1.604 54.670 56.287 -0.023 0.000 0.880 196 K CB 1.451 33.941 32.500 -0.017 0.000 1.488 196 K HN 0.246 nan 8.250 nan 0.000 0.425 197 P HA -0.011 nan 4.420 nan 0.000 0.269 197 P C -0.744 176.576 177.300 0.032 0.000 1.217 197 P CA -0.106 62.953 63.100 -0.069 0.000 0.783 197 P CB 0.122 31.786 31.700 -0.060 0.000 0.898 198 Y N 0.873 121.128 120.300 -0.076 0.000 2.459 198 Y HA 0.060 4.616 4.550 0.011 0.000 0.349 198 Y C 1.538 177.392 175.900 -0.076 0.000 1.266 198 Y CA 0.080 58.138 58.100 -0.069 0.000 1.483 198 Y CB -0.097 38.330 38.460 -0.055 0.000 1.362 198 Y HN 0.269 nan 8.280 nan 0.000 0.628 199 K N 0.000 120.441 120.400 0.068 0.000 2.780 199 K HA 0.000 4.326 4.320 0.010 0.000 0.191 199 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 199 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543