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 1e87_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 0.000 174.519 174.600 -0.136 0.000 1.055 83 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 83 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 84 S N 0.509 116.082 115.700 -0.211 0.000 2.368 84 S HA 0.169 4.619 4.470 -0.033 0.000 0.225 84 S C 0.689 175.108 174.600 -0.301 0.000 1.030 84 S CA 1.200 59.181 58.200 -0.365 0.000 0.999 84 S CB -0.304 62.462 63.200 -0.725 0.000 0.844 84 S HN 0.701 nan 8.310 nan 0.000 0.459 85 c N -0.026 118.446 118.600 -0.213 0.000 3.154 85 c HA 0.682 5.232 4.570 -0.033 0.000 0.312 85 c C 0.543 174.588 174.090 -0.076 0.000 1.349 85 c CA -1.468 54.788 56.329 -0.122 0.000 1.518 85 c CB 1.491 44.004 42.510 0.005 0.000 1.934 85 c HN 0.410 nan 8.230 nan 0.000 0.462 86 S N 0.204 115.845 115.700 -0.099 0.000 2.568 86 S HA 0.015 4.465 4.470 -0.033 0.000 0.282 86 S C 0.993 175.660 174.600 0.112 0.000 1.338 86 S CA 0.300 58.491 58.200 -0.015 0.000 1.045 86 S CB 0.290 63.476 63.200 -0.023 0.000 0.873 86 S HN 0.754 nan 8.310 nan 0.000 0.516 87 E N 1.931 122.188 120.200 0.094 0.000 2.209 87 E HA -0.140 4.190 4.350 -0.033 0.000 0.196 87 E C 0.760 177.455 176.600 0.158 0.000 0.993 87 E CA 1.199 57.659 56.400 0.100 0.000 0.819 87 E CB 0.004 29.745 29.700 0.068 0.000 0.745 87 E HN 0.659 nan 8.360 nan 0.000 0.477 88 D N -0.888 119.653 120.400 0.235 0.000 2.355 88 D HA -0.025 4.595 4.640 -0.033 0.000 0.218 88 D C -0.081 176.414 176.300 0.325 0.000 1.004 88 D CA 0.415 54.572 54.000 0.261 0.000 0.880 88 D CB 0.156 41.120 40.800 0.273 0.000 0.911 88 D HN 0.084 nan 8.370 nan 0.000 0.528 89 W N 0.433 121.791 121.300 0.097 0.000 2.578 89 W HA 0.393 5.036 4.660 -0.029 0.000 0.364 89 W C -0.082 176.503 176.519 0.109 0.000 1.144 89 W CA -0.717 56.705 57.345 0.129 0.000 1.242 89 W CB 0.798 30.330 29.460 0.119 0.000 1.382 89 W HN -0.479 nan 8.180 nan 0.000 0.625 90 V N 2.081 122.207 119.914 0.354 0.000 2.370 90 V HA 0.649 4.749 4.120 -0.033 0.000 0.283 90 V C 0.364 176.678 176.094 0.365 0.000 1.023 90 V CA -0.901 61.559 62.300 0.266 0.000 0.857 90 V CB 0.764 32.679 31.823 0.154 0.000 0.985 90 V HN 0.625 nan 8.190 nan 0.000 0.443 91 G N 3.575 112.535 108.800 0.267 0.000 2.322 91 G HA2 0.557 4.497 3.960 -0.033 0.000 0.309 91 G HA3 0.557 4.497 3.960 -0.033 0.000 0.309 91 G C -1.541 173.569 174.900 0.350 0.000 1.121 91 G CA -0.229 45.079 45.100 0.347 0.000 0.886 91 G HN 0.609 nan 8.290 nan 0.000 0.447 92 Y N 1.549 121.958 120.300 0.183 0.000 2.436 92 Y HA 0.259 4.792 4.550 -0.029 0.000 0.327 92 Y C 0.154 175.986 175.900 -0.115 0.000 1.138 92 Y CA -0.835 57.193 58.100 -0.119 0.000 1.042 92 Y CB 1.595 39.591 38.460 -0.774 0.000 1.302 92 Y HN 0.632 nan 8.280 nan 0.000 0.439 93 Q N 6.044 125.431 119.800 -0.688 0.000 2.451 93 Q HA -0.266 4.054 4.340 -0.033 0.000 0.305 93 Q C 0.037 175.662 176.000 -0.625 0.000 1.345 93 Q CA 1.274 56.670 55.803 -0.679 0.000 0.854 93 Q CB -0.750 27.513 28.738 -0.791 0.000 1.162 93 Q HN 0.911 nan 8.270 nan 0.000 0.440 94 R N -2.822 117.021 120.500 -1.094 0.000 3.963 94 R HA -0.158 4.162 4.340 -0.033 0.000 0.394 94 R C -0.148 175.381 176.300 -1.286 0.000 1.131 94 R CA 1.577 56.589 56.100 -1.813 0.000 1.059 94 R CB -1.546 28.291 30.300 -0.772 0.000 1.614 94 R HN 0.517 nan 8.270 nan 0.000 0.546 95 K N -0.278 119.714 120.400 -0.681 0.000 2.385 95 K HA 0.565 4.865 4.320 -0.033 0.000 0.248 95 K C -0.440 176.223 176.600 0.105 0.000 0.955 95 K CA -0.592 55.559 56.287 -0.228 0.000 0.816 95 K CB 2.484 34.798 32.500 -0.310 0.000 1.250 95 K HN -0.010 nan 8.250 nan 0.000 0.434 96 c N 1.980 120.619 118.600 0.065 0.000 2.351 96 c HA 0.514 5.064 4.570 -0.033 0.000 0.326 96 c C -0.820 173.422 174.090 0.254 0.000 1.272 96 c CA -0.901 55.593 56.329 0.276 0.000 1.650 96 c CB -0.763 41.883 42.510 0.225 0.000 2.257 96 c HN 0.632 nan 8.230 nan 0.000 0.505 97 Y N 1.460 122.051 120.300 0.485 0.000 2.446 97 Y HA 0.666 5.198 4.550 -0.029 0.000 0.338 97 Y C -0.247 175.652 175.900 -0.001 0.000 1.055 97 Y CA -0.828 57.462 58.100 0.315 0.000 1.101 97 Y CB 1.269 39.859 38.460 0.216 0.000 1.221 97 Y HN 0.670 nan 8.280 nan 0.000 0.460 98 F N 4.520 124.230 119.950 -0.399 0.000 2.547 98 F HA 0.718 5.229 4.527 -0.028 0.000 0.316 98 F C -1.560 173.995 175.800 -0.409 0.000 1.121 98 F CA -1.485 55.966 58.000 -0.914 0.000 0.911 98 F CB 0.995 38.891 39.000 -1.840 0.000 1.179 98 F HN 0.307 nan 8.300 nan 0.000 0.443 99 I N 3.056 122.880 120.570 -1.243 0.000 2.406 99 I HA 0.625 4.775 4.170 -0.033 0.000 0.290 99 I C -0.082 175.217 176.117 -1.364 0.000 0.999 99 I CA -0.866 59.897 61.300 -0.894 0.000 1.124 99 I CB 1.168 38.935 38.000 -0.388 0.000 1.289 99 I HN 0.557 nan 8.210 nan 0.000 0.441 100 S N 2.902 117.937 115.700 -1.109 0.000 2.600 100 S HA 0.436 4.886 4.470 -0.033 0.000 0.265 100 S C 0.911 175.186 174.600 -0.540 0.000 1.325 100 S CA 0.287 57.872 58.200 -1.026 0.000 1.002 100 S CB 0.845 62.914 63.200 -1.886 0.000 0.921 100 S HN 0.930 nan 8.310 nan 0.000 0.554 101 T N -2.142 112.227 114.554 -0.309 0.000 3.010 101 T HA 0.340 4.670 4.350 -0.033 0.000 0.257 101 T C 0.565 175.350 174.700 0.141 0.000 1.020 101 T CA 0.292 62.314 62.100 -0.131 0.000 0.938 101 T CB -0.665 68.147 68.868 -0.092 0.000 1.049 101 T HN 1.058 nan 8.240 nan 0.000 0.522 102 V N -1.653 118.328 119.914 0.112 0.000 3.113 102 V HA 0.723 4.824 4.120 -0.033 0.000 0.316 102 V C -1.180 174.982 176.094 0.113 0.000 1.125 102 V CA -1.635 60.762 62.300 0.161 0.000 1.026 102 V CB 2.019 33.950 31.823 0.180 0.000 1.080 102 V HN 0.094 nan 8.190 nan 0.000 0.444 103 K N 1.667 122.073 120.400 0.011 0.000 2.164 103 K HA 0.769 5.069 4.320 -0.033 0.000 0.258 103 K C -0.894 175.858 176.600 0.254 0.000 0.951 103 K CA -0.837 55.452 56.287 0.003 0.000 0.844 103 K CB 1.658 33.973 32.500 -0.309 0.000 1.099 103 K HN 0.568 nan 8.250 nan 0.000 0.435 104 R N 0.292 121.004 120.500 0.352 0.000 2.764 104 R HA 0.269 4.589 4.340 -0.033 0.000 0.270 104 R C -0.489 175.991 176.300 0.299 0.000 1.014 104 R CA -0.772 55.451 56.100 0.206 0.000 0.904 104 R CB 1.720 31.999 30.300 -0.035 0.000 1.236 104 R HN 0.942 nan 8.270 nan 0.000 0.466 105 S N -0.718 115.098 115.700 0.193 0.000 2.596 105 S HA 0.035 4.485 4.470 -0.033 0.000 0.260 105 S C 1.085 175.711 174.600 0.043 0.000 1.336 105 S CA -0.455 57.898 58.200 0.255 0.000 0.993 105 S CB 0.664 63.936 63.200 0.120 0.000 0.923 105 S HN 0.745 nan 8.310 nan 0.000 0.567 106 W N 1.605 122.610 121.300 -0.492 0.000 2.335 106 W HA -0.130 4.509 4.660 -0.036 0.000 0.311 106 W C 2.528 178.772 176.519 -0.457 0.000 1.213 106 W CA 2.194 58.970 57.345 -0.949 0.000 1.274 106 W CB -0.949 27.788 29.460 -1.205 0.000 1.148 106 W HN 0.768 nan 8.180 nan 0.000 0.498 107 T N -0.388 114.232 114.554 0.109 0.000 2.746 107 T HA -0.208 4.123 4.350 -0.033 0.000 0.267 107 T C 1.864 176.482 174.700 -0.137 0.000 1.039 107 T CA 1.897 64.037 62.100 0.067 0.000 1.142 107 T CB -0.599 68.314 68.868 0.075 0.000 0.866 107 T HN 0.072 nan 8.240 nan 0.000 0.444 108 S N 0.885 116.490 115.700 -0.157 0.000 2.406 108 S HA 0.071 4.521 4.470 -0.033 0.000 0.228 108 S C 2.505 176.842 174.600 -0.438 0.000 1.020 108 S CA 0.779 58.851 58.200 -0.212 0.000 0.965 108 S CB -0.366 62.754 63.200 -0.133 0.000 0.798 108 S HN 0.571 nan 8.310 nan 0.000 0.488 109 A N 1.226 123.664 122.820 -0.636 0.000 1.898 109 A HA -0.149 4.151 4.320 -0.033 0.000 0.216 109 A C 2.077 179.128 177.584 -0.887 0.000 1.181 109 A CA 1.794 53.104 52.037 -1.212 0.000 0.620 109 A CB -0.714 17.654 19.000 -1.054 0.000 0.819 109 A HN 0.435 nan 8.150 nan 0.000 0.442 110 Q N 0.823 120.202 119.800 -0.702 0.000 2.084 110 Q HA -0.189 4.131 4.340 -0.033 0.000 0.202 110 Q C 1.934 177.767 176.000 -0.278 0.000 0.978 110 Q CA 2.162 57.651 55.803 -0.523 0.000 0.844 110 Q CB -0.529 27.855 28.738 -0.591 0.000 0.898 110 Q HN 0.741 nan 8.270 nan 0.000 0.426 111 N N -0.592 117.961 118.700 -0.244 0.000 2.120 111 N HA -0.165 4.555 4.740 -0.033 0.000 0.188 111 N C 1.526 176.963 175.510 -0.122 0.000 1.024 111 N CA 1.462 54.426 53.050 -0.143 0.000 0.852 111 N CB -0.138 38.279 38.487 -0.117 0.000 1.003 111 N HN 0.357 nan 8.380 nan 0.000 0.424 112 A N 0.850 123.565 122.820 -0.175 0.000 1.877 112 A HA -0.142 4.158 4.320 -0.033 0.000 0.216 112 A C 2.844 180.493 177.584 0.109 0.000 1.186 112 A CA 1.461 53.474 52.037 -0.040 0.000 0.620 112 A CB -1.101 17.898 19.000 -0.002 0.000 0.822 112 A HN 0.577 nan 8.150 nan 0.000 0.443 113 c N -0.003 118.658 118.600 0.102 0.000 2.413 113 c HA -0.111 4.439 4.570 -0.033 0.000 0.276 113 c C 3.440 177.646 174.090 0.193 0.000 1.248 113 c CA 1.478 57.966 56.329 0.265 0.000 1.742 113 c CB -1.318 41.297 42.510 0.174 0.000 2.017 113 c HN 0.813 nan 8.230 nan 0.000 0.481 114 S N 1.185 116.919 115.700 0.056 0.000 2.400 114 S HA -0.219 4.232 4.470 -0.033 0.000 0.232 114 S C 1.555 176.162 174.600 0.010 0.000 1.025 114 S CA 1.723 59.942 58.200 0.031 0.000 0.993 114 S CB -0.682 62.513 63.200 -0.008 0.000 0.808 114 S HN 0.737 nan 8.310 nan 0.000 0.478 115 E N 0.472 120.644 120.200 -0.046 0.000 2.204 115 E HA -0.135 4.195 4.350 -0.033 0.000 0.195 115 E C 1.244 177.751 176.600 -0.155 0.000 0.990 115 E CA 1.132 57.450 56.400 -0.136 0.000 0.821 115 E CB -0.242 29.318 29.700 -0.233 0.000 0.750 115 E HN 0.752 nan 8.360 nan 0.000 0.477 116 H N -0.726 118.372 119.070 0.047 0.000 2.524 116 H HA 0.153 4.690 4.556 -0.033 0.000 0.280 116 H C 1.144 176.464 175.328 -0.013 0.000 1.018 116 H CA 0.657 56.734 56.048 0.050 0.000 1.165 116 H CB 0.714 30.611 29.762 0.224 0.000 1.411 116 H HN 0.280 nan 8.280 nan 0.000 0.569 117 G N 0.901 109.751 108.800 0.083 0.000 2.179 117 G HA2 -0.234 3.706 3.960 -0.033 0.000 0.257 117 G HA3 -0.234 3.706 3.960 -0.033 0.000 0.257 117 G C 0.392 175.322 174.900 0.050 0.000 1.010 117 G CA 0.483 45.601 45.100 0.030 0.000 0.736 117 G HN 0.734 nan 8.290 nan 0.000 0.513 118 A N -1.928 120.976 122.820 0.140 0.000 2.464 118 A HA 1.017 5.317 4.320 -0.033 0.000 0.268 118 A C 0.169 177.845 177.584 0.153 0.000 1.244 118 A CA 0.433 52.577 52.037 0.178 0.000 0.871 118 A CB 1.754 20.987 19.000 0.389 0.000 1.400 118 A HN 1.359 nan 8.150 nan 0.000 0.455 119 T N -0.730 113.921 114.554 0.162 0.000 2.853 119 T HA 0.493 4.823 4.350 -0.033 0.000 0.311 119 T C -1.178 173.602 174.700 0.134 0.000 1.307 119 T CA -0.528 61.639 62.100 0.110 0.000 1.019 119 T CB 0.589 69.517 68.868 0.100 0.000 1.264 119 T HN 0.588 nan 8.240 nan 0.000 0.497 120 L N 2.806 124.057 121.223 0.048 0.000 2.525 120 L HA 0.328 4.649 4.340 -0.033 0.000 0.278 120 L C 1.231 178.245 176.870 0.241 0.000 1.218 120 L CA -0.346 54.552 54.840 0.097 0.000 0.878 120 L CB 0.266 42.217 42.059 -0.180 0.000 1.127 120 L HN 0.892 nan 8.230 nan 0.000 0.492 121 A N 4.520 127.527 122.820 0.311 0.000 2.573 121 A HA 0.174 4.474 4.320 -0.033 0.000 0.250 121 A C -0.033 177.744 177.584 0.321 0.000 1.049 121 A CA -0.136 52.089 52.037 0.314 0.000 0.767 121 A CB -0.211 19.043 19.000 0.422 0.000 0.965 121 A HN 0.434 nan 8.150 nan 0.000 0.514 122 V N 4.723 124.704 119.914 0.111 0.000 2.465 122 V HA 0.314 4.414 4.120 -0.033 0.000 0.279 122 V C 0.245 176.235 176.094 -0.174 0.000 1.045 122 V CA -0.036 62.098 62.300 -0.277 0.000 0.938 122 V CB 1.176 32.710 31.823 -0.481 0.000 0.986 122 V HN 0.658 nan 8.190 nan 0.000 0.467 123 I N 4.118 124.578 120.570 -0.183 0.000 2.464 123 I HA 0.374 4.524 4.170 -0.033 0.000 0.277 123 I C 0.083 176.541 176.117 0.569 0.000 1.040 123 I CA -0.275 61.233 61.300 0.347 0.000 1.153 123 I CB 1.344 39.699 38.000 0.592 0.000 1.274 123 I HN 0.525 nan 8.210 nan 0.000 0.469 124 D N 2.898 123.450 120.400 0.254 0.000 2.360 124 D HA 0.049 4.669 4.640 -0.033 0.000 0.210 124 D C 0.728 176.889 176.300 -0.232 0.000 1.047 124 D CA 0.630 54.718 54.000 0.146 0.000 0.854 124 D CB 0.711 41.480 40.800 -0.052 0.000 0.936 124 D HN 0.583 nan 8.370 nan 0.000 0.514 125 S N -0.841 114.766 115.700 -0.155 0.000 2.638 125 S HA 0.311 4.761 4.470 -0.033 0.000 0.274 125 S C 0.634 175.127 174.600 -0.178 0.000 1.157 125 S CA -0.673 57.253 58.200 -0.458 0.000 0.826 125 S CB 2.816 65.873 63.200 -0.238 0.000 1.139 125 S HN -0.246 nan 8.310 nan 0.000 0.474 126 E N 1.117 121.195 120.200 -0.203 0.000 2.110 126 E HA -0.029 4.301 4.350 -0.033 0.000 0.193 126 E C 1.545 178.239 176.600 0.157 0.000 0.988 126 E CA 1.682 58.164 56.400 0.137 0.000 0.804 126 E CB -0.254 29.506 29.700 0.099 0.000 0.745 126 E HN 0.662 nan 8.360 nan 0.000 0.458 127 K N 0.103 120.563 120.400 0.099 0.000 2.026 127 K HA -0.138 4.162 4.320 -0.033 0.000 0.208 127 K C 1.737 178.534 176.600 0.327 0.000 1.048 127 K CA 1.493 57.895 56.287 0.192 0.000 0.929 127 K CB -0.103 32.465 32.500 0.114 0.000 0.713 127 K HN 0.171 nan 8.250 nan 0.000 0.439 128 D N 0.576 121.131 120.400 0.260 0.000 2.117 128 D HA -0.180 4.440 4.640 -0.033 0.000 0.197 128 D C 1.806 178.309 176.300 0.339 0.000 0.987 128 D CA 1.164 55.367 54.000 0.339 0.000 0.829 128 D CB -0.126 40.848 40.800 0.289 0.000 0.961 128 D HN 0.066 nan 8.370 nan 0.000 0.460 129 M N 1.101 120.882 119.600 0.302 0.000 2.117 129 M HA -0.109 4.351 4.480 -0.033 0.000 0.262 129 M C 1.340 177.714 176.300 0.123 0.000 1.065 129 M CA 1.372 56.795 55.300 0.204 0.000 1.114 129 M CB -0.295 32.442 32.600 0.228 0.000 1.361 129 M HN -0.152 nan 8.290 nan 0.000 0.408 130 N N -0.431 118.357 118.700 0.145 0.000 2.188 130 N HA -0.145 4.575 4.740 -0.033 0.000 0.184 130 N C 1.663 177.195 175.510 0.036 0.000 1.018 130 N CA 1.521 54.618 53.050 0.079 0.000 0.858 130 N CB -0.747 37.795 38.487 0.093 0.000 0.989 130 N HN 0.508 nan 8.380 nan 0.000 0.426 131 F N 1.737 121.645 119.950 -0.070 0.000 2.075 131 F HA -0.074 4.440 4.527 -0.023 0.000 0.297 131 F C 2.080 177.758 175.800 -0.203 0.000 1.113 131 F CA 1.159 59.019 58.000 -0.233 0.000 1.218 131 F CB -0.462 38.307 39.000 -0.386 0.000 0.984 131 F HN -0.080 nan 8.300 nan 0.000 0.472 132 L N 0.125 121.254 121.223 -0.157 0.000 2.046 132 L HA -0.216 4.104 4.340 -0.033 0.000 0.208 132 L C 2.470 179.214 176.870 -0.211 0.000 1.077 132 L CA 1.578 56.276 54.840 -0.238 0.000 0.747 132 L CB -0.641 41.446 42.059 0.047 0.000 0.896 132 L HN 0.119 nan 8.230 nan 0.000 0.432 133 K N -0.296 120.031 120.400 -0.123 0.000 1.969 133 K HA -0.212 4.088 4.320 -0.033 0.000 0.220 133 K C 2.084 178.595 176.600 -0.148 0.000 1.040 133 K CA 1.344 57.568 56.287 -0.105 0.000 0.981 133 K CB -0.381 32.079 32.500 -0.067 0.000 0.746 133 K HN 0.033 nan 8.250 nan 0.000 0.444 134 R N 0.052 120.469 120.500 -0.138 0.000 2.224 134 R HA -0.314 4.006 4.340 -0.033 0.000 0.255 134 R C 2.371 178.547 176.300 -0.207 0.000 1.130 134 R CA 2.313 58.323 56.100 -0.150 0.000 0.957 134 R CB -0.604 29.616 30.300 -0.133 0.000 0.907 134 R HN 0.342 nan 8.270 nan 0.000 0.446 135 Y N 0.022 120.062 120.300 -0.434 0.000 2.163 135 Y HA -0.141 4.395 4.550 -0.023 0.000 0.288 135 Y C 2.237 177.858 175.900 -0.465 0.000 1.136 135 Y CA 1.611 59.411 58.100 -0.499 0.000 1.147 135 Y CB -0.533 37.461 38.460 -0.777 0.000 0.987 135 Y HN 0.274 nan 8.280 nan 0.000 0.509 136 A N 0.343 122.983 122.820 -0.300 0.000 2.067 136 A HA -0.059 4.241 4.320 -0.033 0.000 0.224 136 A C 1.805 179.103 177.584 -0.476 0.000 1.172 136 A CA 1.975 53.667 52.037 -0.575 0.000 0.662 136 A CB -1.697 17.076 19.000 -0.378 0.000 0.814 136 A HN 1.011 nan 8.150 nan 0.000 0.468 137 G N -2.390 106.215 108.800 -0.325 0.000 2.542 137 G HA2 -0.232 3.708 3.960 -0.033 0.000 0.235 137 G HA3 -0.232 3.708 3.960 -0.033 0.000 0.235 137 G C 0.328 175.157 174.900 -0.119 0.000 1.286 137 G CA 0.355 45.303 45.100 -0.253 0.000 0.904 137 G HN 0.528 nan 8.290 nan 0.000 0.577 138 R N 1.261 121.708 120.500 -0.088 0.000 2.200 138 R HA 0.271 4.591 4.340 -0.033 0.000 0.208 138 R C 0.974 177.285 176.300 0.018 0.000 1.033 138 R CA 1.082 57.160 56.100 -0.036 0.000 1.000 138 R CB -0.046 30.224 30.300 -0.050 0.000 0.906 138 R HN 0.559 nan 8.270 nan 0.000 0.462 139 E N 1.309 121.549 120.200 0.067 0.000 2.283 139 E HA 0.121 4.451 4.350 -0.033 0.000 0.271 139 E C -0.446 176.274 176.600 0.200 0.000 1.031 139 E CA -0.474 55.991 56.400 0.108 0.000 0.868 139 E CB 0.821 30.613 29.700 0.154 0.000 1.094 139 E HN 0.059 nan 8.360 nan 0.000 0.401 140 E N 1.222 121.440 120.200 0.029 0.000 2.384 140 E HA 0.167 4.497 4.350 -0.033 0.000 0.266 140 E C -0.754 175.847 176.600 0.002 0.000 1.012 140 E CA 0.418 56.821 56.400 0.004 0.000 0.901 140 E CB 0.229 29.618 29.700 -0.519 0.000 0.967 140 E HN 0.237 nan 8.360 nan 0.000 0.435 141 H N 0.858 119.998 119.070 0.116 0.000 2.589 141 H HA 0.293 4.825 4.556 -0.040 0.000 0.351 141 H C -0.928 174.595 175.328 0.325 0.000 1.074 141 H CA -0.774 55.382 56.048 0.179 0.000 1.203 141 H CB 0.621 30.497 29.762 0.191 0.000 1.558 141 H HN 0.526 nan 8.280 nan 0.000 0.522 142 W N 3.666 125.238 121.300 0.453 0.000 2.181 142 W HA 0.355 5.002 4.660 -0.022 0.000 0.335 142 W C 0.199 176.962 176.519 0.406 0.000 1.310 142 W CA -0.330 57.282 57.345 0.444 0.000 1.226 142 W CB 0.580 30.232 29.460 0.320 0.000 1.155 142 W HN 0.393 nan 8.180 nan 0.000 0.565 143 V N 0.107 120.460 119.914 0.731 0.000 3.164 143 V HA 0.795 4.895 4.120 -0.033 0.000 0.313 143 V C 0.444 176.891 176.094 0.589 0.000 1.188 143 V CA -0.898 61.730 62.300 0.548 0.000 1.058 143 V CB 1.178 33.279 31.823 0.463 0.000 1.110 143 V HN 0.664 nan 8.190 nan 0.000 0.453 144 G N 0.398 109.539 108.800 0.569 0.000 3.530 144 G HA2 0.442 4.382 3.960 -0.033 0.000 0.269 144 G HA3 0.442 4.382 3.960 -0.033 0.000 0.269 144 G C -0.526 174.800 174.900 0.709 0.000 1.314 144 G CA 0.198 45.694 45.100 0.659 0.000 1.441 144 G HN 0.457 nan 8.290 nan 0.000 0.595 145 L N 0.302 121.816 121.223 0.486 0.000 2.362 145 L HA 0.706 5.027 4.340 -0.033 0.000 0.275 145 L C -0.376 176.582 176.870 0.146 0.000 0.998 145 L CA -1.004 53.864 54.840 0.048 0.000 0.820 145 L CB 2.010 43.778 42.059 -0.486 0.000 1.270 145 L HN 0.132 nan 8.230 nan 0.000 0.415 146 K N 3.449 123.883 120.400 0.056 0.000 2.532 146 K HA 0.651 4.951 4.320 -0.033 0.000 0.265 146 K C -1.702 174.736 176.600 -0.271 0.000 0.948 146 K CA -0.788 55.347 56.287 -0.253 0.000 0.842 146 K CB 2.069 33.992 32.500 -0.962 0.000 1.392 146 K HN 0.617 nan 8.250 nan 0.000 0.436 147 K N 2.222 122.265 120.400 -0.594 0.000 2.443 147 K HA 0.386 4.686 4.320 -0.033 0.000 0.252 147 K C -0.876 175.440 176.600 -0.473 0.000 0.933 147 K CA -1.016 54.874 56.287 -0.662 0.000 0.792 147 K CB 1.966 33.695 32.500 -1.284 0.000 1.185 147 K HN 0.292 nan 8.250 nan 0.000 0.425 148 E N 2.541 122.551 120.200 -0.317 0.000 2.319 148 E HA 0.270 4.600 4.350 -0.033 0.000 0.268 148 E C -2.383 174.140 176.600 -0.129 0.000 1.050 148 E CA -2.376 53.886 56.400 -0.230 0.000 0.878 148 E CB 0.713 30.254 29.700 -0.265 0.000 1.066 148 E HN 0.465 nan 8.360 nan 0.000 0.406 149 P HA 0.007 nan 4.420 nan 0.000 0.262 149 P C 0.659 177.990 177.300 0.053 0.000 1.182 149 P CA 1.070 64.137 63.100 -0.055 0.000 0.761 149 P CB 0.366 32.035 31.700 -0.051 0.000 0.795 150 G N 1.123 109.885 108.800 -0.064 0.000 2.184 150 G HA2 -0.234 3.706 3.960 -0.033 0.000 0.264 150 G HA3 -0.234 3.706 3.960 -0.033 0.000 0.264 150 G C 0.022 174.709 174.900 -0.356 0.000 0.975 150 G CA 0.151 45.149 45.100 -0.171 0.000 0.642 150 G HN 0.663 nan 8.290 nan 0.000 0.536 151 H N 0.483 119.458 119.070 -0.158 0.000 2.771 151 H HA 0.635 5.170 4.556 -0.034 0.000 0.367 151 H C -2.025 173.185 175.328 -0.196 0.000 1.172 151 H CA -1.214 54.748 56.048 -0.144 0.000 1.186 151 H CB 1.765 31.451 29.762 -0.127 0.000 1.790 151 H HN 0.173 nan 8.280 nan 0.000 0.556 152 P HA -0.009 nan 4.420 nan 0.000 0.276 152 P C -0.583 176.663 177.300 -0.089 0.000 1.252 152 P CA -0.539 62.528 63.100 -0.054 0.000 0.802 152 P CB 0.924 32.649 31.700 0.041 0.000 1.035 153 W N 1.129 122.401 121.300 -0.046 0.000 2.257 153 W HA 0.163 4.804 4.660 -0.031 0.000 0.337 153 W C 1.176 177.604 176.519 -0.152 0.000 1.321 153 W CA 0.469 57.720 57.345 -0.155 0.000 1.267 153 W CB 0.268 29.599 29.460 -0.215 0.000 1.187 153 W HN 0.287 nan 8.180 nan 0.000 0.565 154 K N 3.056 123.474 120.400 0.030 0.000 2.469 154 K HA 0.315 4.615 4.320 -0.033 0.000 0.254 154 K C -1.081 175.514 176.600 -0.008 0.000 0.939 154 K CA -0.872 55.423 56.287 0.014 0.000 0.812 154 K CB 1.100 33.635 32.500 0.059 0.000 1.301 154 K HN 0.483 nan 8.250 nan 0.000 0.433 155 W N 1.531 122.943 121.300 0.186 0.000 2.126 155 W HA -0.005 4.634 4.660 -0.036 0.000 0.346 155 W C 1.750 178.402 176.519 0.222 0.000 1.279 155 W CA -0.049 57.414 57.345 0.197 0.000 1.259 155 W CB 0.886 30.467 29.460 0.202 0.000 1.133 155 W HN 0.764 nan 8.180 nan 0.000 0.592 156 S N 0.226 116.283 115.700 0.595 0.000 2.469 156 S HA -0.262 4.188 4.470 -0.033 0.000 0.238 156 S C 1.033 175.815 174.600 0.305 0.000 0.998 156 S CA 1.397 59.879 58.200 0.469 0.000 0.957 156 S CB -0.509 62.914 63.200 0.372 0.000 0.764 156 S HN 0.639 nan 8.310 nan 0.000 0.514 157 N N 0.643 119.518 118.700 0.292 0.000 2.268 157 N HA 0.309 5.029 4.740 -0.033 0.000 0.204 157 N C 1.169 176.792 175.510 0.188 0.000 1.124 157 N CA 0.416 53.580 53.050 0.190 0.000 0.838 157 N CB -0.187 38.381 38.487 0.135 0.000 0.994 157 N HN 0.522 nan 8.380 nan 0.000 0.489 158 G N 0.155 109.095 108.800 0.232 0.000 2.225 158 G HA2 -0.364 3.576 3.960 -0.033 0.000 0.254 158 G HA3 -0.364 3.576 3.960 -0.033 0.000 0.254 158 G C 0.005 175.039 174.900 0.224 0.000 0.988 158 G CA 0.317 45.531 45.100 0.189 0.000 0.625 158 G HN 0.674 nan 8.290 nan 0.000 0.527 159 K N 1.926 122.506 120.400 0.300 0.000 2.436 159 K HA 0.342 4.642 4.320 -0.033 0.000 0.275 159 K C 1.072 177.939 176.600 0.445 0.000 0.999 159 K CA 0.302 56.795 56.287 0.343 0.000 0.980 159 K CB 0.189 32.894 32.500 0.341 0.000 0.919 159 K HN 0.615 nan 8.250 nan 0.000 0.484 160 E N 3.225 123.627 120.200 0.337 0.000 2.383 160 E HA 0.031 4.361 4.350 -0.033 0.000 0.264 160 E C -0.795 176.060 176.600 0.425 0.000 1.050 160 E CA -0.658 55.920 56.400 0.296 0.000 0.896 160 E CB 0.497 30.311 29.700 0.191 0.000 0.982 160 E HN 0.361 nan 8.360 nan 0.000 0.424 161 F N 3.733 123.717 119.950 0.057 0.000 2.420 161 F HA 0.171 4.678 4.527 -0.033 0.000 0.352 161 F C 0.614 176.454 175.800 0.067 0.000 1.108 161 F CA -1.556 56.413 58.000 -0.052 0.000 1.162 161 F CB 0.704 39.452 39.000 -0.420 0.000 1.118 161 F HN 0.585 nan 8.300 nan 0.000 0.510 162 N N 3.707 122.300 118.700 -0.178 0.000 2.449 162 N HA -0.080 4.640 4.740 -0.033 0.000 0.191 162 N C -0.244 174.904 175.510 -0.605 0.000 1.161 162 N CA 0.372 53.279 53.050 -0.238 0.000 0.863 162 N CB -0.737 37.770 38.487 0.033 0.000 0.980 162 N HN 0.649 nan 8.380 nan 0.000 0.458 163 N N 0.263 117.958 118.700 -1.675 0.000 2.735 163 N HA -0.165 4.555 4.740 -0.033 0.000 0.248 163 N C 0.300 175.403 175.510 -0.679 0.000 1.083 163 N CA 0.957 53.165 53.050 -1.403 0.000 0.703 163 N CB -1.423 36.728 38.487 -0.560 0.000 1.005 163 N HN 0.764 nan 8.380 nan 0.000 0.550 164 W N 0.330 121.278 121.300 -0.587 0.000 2.465 164 W HA -0.016 4.623 4.660 -0.034 0.000 0.268 164 W C 0.324 176.903 176.519 0.100 0.000 1.242 164 W CA 0.192 57.478 57.345 -0.098 0.000 1.248 164 W CB -0.543 28.971 29.460 0.089 0.000 1.118 164 W HN 0.140 nan 8.180 nan 0.000 0.587 165 F N 0.844 120.514 119.950 -0.468 0.000 2.603 165 F HA 0.603 5.113 4.527 -0.029 0.000 0.317 165 F C -0.780 174.889 175.800 -0.218 0.000 1.066 165 F CA -2.215 55.534 58.000 -0.418 0.000 0.941 165 F CB 0.583 39.089 39.000 -0.824 0.000 1.291 165 F HN -0.257 nan 8.300 nan 0.000 0.472 166 N N 0.483 119.196 118.700 0.021 0.000 2.473 166 N HA 0.529 5.249 4.740 -0.033 0.000 0.291 166 N C -1.730 173.758 175.510 -0.037 0.000 1.083 166 N CA -0.491 52.528 53.050 -0.052 0.000 0.951 166 N CB 1.756 40.236 38.487 -0.012 0.000 1.164 166 N HN 0.612 nan 8.380 nan 0.000 0.480 167 V N 3.121 122.925 119.914 -0.183 0.000 2.328 167 V HA 0.302 4.402 4.120 -0.033 0.000 0.278 167 V C 0.570 176.605 176.094 -0.097 0.000 1.021 167 V CA -0.710 61.439 62.300 -0.252 0.000 0.838 167 V CB 0.542 31.928 31.823 -0.728 0.000 0.999 167 V HN 0.914 nan 8.190 nan 0.000 0.447 168 T N 2.136 116.652 114.554 -0.063 0.000 2.754 168 T HA 0.720 5.050 4.350 -0.033 0.000 0.286 168 T C 0.577 175.302 174.700 0.042 0.000 0.997 168 T CA 0.325 62.424 62.100 -0.002 0.000 0.982 168 T CB 1.390 70.254 68.868 -0.007 0.000 1.027 168 T HN 1.841 nan 8.240 nan 0.000 0.529 169 G N 0.263 109.107 108.800 0.073 0.000 2.757 169 G HA2 -0.011 3.929 3.960 -0.033 0.000 0.638 169 G HA3 -0.011 3.929 3.960 -0.033 0.000 0.638 169 G C 0.312 175.289 174.900 0.129 0.000 1.344 169 G CA 0.186 45.351 45.100 0.109 0.000 0.855 169 G HN 1.956 nan 8.290 nan 0.000 0.537 170 S N -0.797 114.980 115.700 0.129 0.000 2.730 170 S HA 0.411 4.861 4.470 -0.033 0.000 0.244 170 S C 0.067 174.736 174.600 0.114 0.000 1.022 170 S CA 0.559 58.826 58.200 0.111 0.000 1.014 170 S CB 0.531 63.775 63.200 0.072 0.000 0.963 170 S HN 0.662 nan 8.310 nan 0.000 0.540 171 D N 1.636 122.138 120.400 0.171 0.000 2.478 171 D HA 0.368 4.988 4.640 -0.033 0.000 0.263 171 D C 0.422 176.827 176.300 0.174 0.000 1.153 171 D CA -0.536 53.559 54.000 0.160 0.000 1.038 171 D CB 0.912 41.837 40.800 0.209 0.000 1.120 171 D HN -0.048 nan 8.370 nan 0.000 0.564 172 K N -0.323 120.112 120.400 0.059 0.000 2.358 172 K HA 0.220 4.520 4.320 -0.033 0.000 0.197 172 K C -0.102 176.467 176.600 -0.052 0.000 1.025 172 K CA -0.117 56.094 56.287 -0.127 0.000 1.104 172 K CB -0.099 32.238 32.500 -0.272 0.000 0.855 172 K HN 0.252 nan 8.250 nan 0.000 0.531 173 c N 0.697 119.382 118.600 0.142 0.000 2.634 173 c HA 0.542 5.092 4.570 -0.033 0.000 0.313 173 c C 0.064 174.429 174.090 0.458 0.000 1.198 173 c CA -0.928 55.419 56.329 0.029 0.000 1.605 173 c CB 2.147 44.349 42.510 -0.514 0.000 2.196 173 c HN -0.011 nan 8.230 nan 0.000 0.486 174 V N 3.402 123.572 119.914 0.427 0.000 2.472 174 V HA 0.661 4.761 4.120 -0.033 0.000 0.290 174 V C -0.302 176.191 176.094 0.666 0.000 1.037 174 V CA -0.214 62.297 62.300 0.352 0.000 0.908 174 V CB 1.115 32.933 31.823 -0.008 0.000 0.985 174 V HN 0.787 nan 8.190 nan 0.000 0.454 175 F N 4.988 125.175 119.950 0.395 0.000 2.631 175 F HA 0.992 5.494 4.527 -0.042 0.000 0.328 175 F C -1.087 174.807 175.800 0.157 0.000 1.067 175 F CA -1.386 56.790 58.000 0.293 0.000 0.969 175 F CB 1.553 40.562 39.000 0.014 0.000 1.332 175 F HN 0.370 nan 8.300 nan 0.000 0.490 176 L N 0.265 121.671 121.223 0.305 0.000 2.491 176 L HA 0.893 5.213 4.340 -0.033 0.000 0.254 176 L C -1.224 175.818 176.870 0.286 0.000 1.048 176 L CA -1.258 53.658 54.840 0.127 0.000 0.855 176 L CB 1.858 43.922 42.059 0.008 0.000 1.466 176 L HN 1.012 nan 8.230 nan 0.000 0.409 177 K N -1.284 119.211 120.400 0.158 0.000 2.614 177 K HA 0.430 4.730 4.320 -0.033 0.000 0.293 177 K C -0.273 176.340 176.600 0.022 0.000 1.045 177 K CA -0.268 56.085 56.287 0.110 0.000 0.880 177 K CB 0.623 33.222 32.500 0.166 0.000 1.552 177 K HN 0.542 nan 8.250 nan 0.000 0.404 178 N N -0.143 118.547 118.700 -0.017 0.000 2.192 178 N HA -0.222 4.498 4.740 -0.033 0.000 0.188 178 N C 1.205 176.702 175.510 -0.021 0.000 1.013 178 N CA 2.441 55.467 53.050 -0.040 0.000 0.863 178 N CB -0.920 37.530 38.487 -0.060 0.000 0.990 178 N HN 0.769 nan 8.380 nan 0.000 0.430 179 T N -4.146 110.409 114.554 0.003 0.000 3.086 179 T HA 0.141 4.471 4.350 -0.033 0.000 0.250 179 T C 0.251 174.954 174.700 0.006 0.000 1.074 179 T CA -0.083 62.020 62.100 0.005 0.000 0.988 179 T CB -0.284 68.592 68.868 0.015 0.000 0.988 179 T HN 0.665 nan 8.240 nan 0.000 0.530 180 E N -0.590 119.612 120.200 0.005 0.000 2.417 180 E HA 0.487 4.817 4.350 -0.033 0.000 0.280 180 E C -2.318 174.210 176.600 -0.119 0.000 1.112 180 E CA -1.129 55.248 56.400 -0.038 0.000 0.863 180 E CB 1.319 31.020 29.700 0.002 0.000 1.346 180 E HN -0.012 nan 8.360 nan 0.000 0.443 181 V N 1.142 120.920 119.914 -0.226 0.000 2.525 181 V HA 0.704 4.804 4.120 -0.033 0.000 0.299 181 V C -0.561 175.265 176.094 -0.446 0.000 1.034 181 V CA -0.201 61.876 62.300 -0.373 0.000 0.863 181 V CB 1.264 32.892 31.823 -0.326 0.000 0.999 181 V HN 0.771 nan 8.190 nan 0.000 0.423 182 S N 2.728 117.937 115.700 -0.819 0.000 2.800 182 S HA 0.779 5.229 4.470 -0.033 0.000 0.293 182 S C -0.683 173.623 174.600 -0.491 0.000 1.209 182 S CA 0.098 57.963 58.200 -0.558 0.000 0.884 182 S CB 2.093 65.099 63.200 -0.323 0.000 1.244 182 S HN 1.083 nan 8.310 nan 0.000 0.540 183 S N 0.749 116.439 115.700 -0.017 0.000 2.578 183 S HA 0.864 5.314 4.470 -0.033 0.000 0.301 183 S C -0.603 174.310 174.600 0.522 0.000 1.091 183 S CA -0.637 57.727 58.200 0.273 0.000 1.032 183 S CB 1.422 64.800 63.200 0.297 0.000 1.064 183 S HN 0.801 nan 8.310 nan 0.000 0.508 184 M N 1.022 120.978 119.600 0.593 0.000 2.520 184 M HA 0.368 4.828 4.480 -0.033 0.000 0.280 184 M C -1.420 175.164 176.300 0.474 0.000 1.232 184 M CA -0.441 55.143 55.300 0.472 0.000 0.892 184 M CB 2.053 34.841 32.600 0.312 0.000 1.728 184 M HN 0.747 nan 8.290 nan 0.000 0.475 185 E N 1.189 121.576 120.200 0.312 0.000 2.558 185 E HA -0.017 4.313 4.350 -0.033 0.000 0.255 185 E C 0.673 177.491 176.600 0.363 0.000 0.968 185 E CA 0.203 56.747 56.400 0.241 0.000 0.939 185 E CB 0.666 30.459 29.700 0.156 0.000 0.921 185 E HN 0.807 nan 8.360 nan 0.000 0.477 186 c N 2.844 121.539 118.600 0.158 0.000 2.409 186 c HA -0.108 4.442 4.570 -0.033 0.000 0.284 186 c C 1.939 176.116 174.090 0.145 0.000 1.354 186 c CA 0.305 56.630 56.329 -0.006 0.000 1.787 186 c CB -0.544 41.837 42.510 -0.214 0.000 1.900 186 c HN 0.702 nan 8.230 nan 0.000 0.520 187 E N 0.771 121.074 120.200 0.171 0.000 2.358 187 E HA -0.060 4.270 4.350 -0.033 0.000 0.195 187 E C 0.890 177.635 176.600 0.241 0.000 1.010 187 E CA 0.277 56.774 56.400 0.162 0.000 0.856 187 E CB -0.019 29.738 29.700 0.095 0.000 0.795 187 E HN 0.539 nan 8.360 nan 0.000 0.504 188 K N 2.211 122.820 120.400 0.349 0.000 2.451 188 K HA -0.016 4.284 4.320 -0.033 0.000 0.280 188 K C -0.281 176.523 176.600 0.339 0.000 1.020 188 K CA 0.219 56.666 56.287 0.266 0.000 1.008 188 K CB 0.177 32.779 32.500 0.169 0.000 0.917 188 K HN -0.118 nan 8.250 nan 0.000 0.478 189 N N 5.179 123.968 118.700 0.147 0.000 2.408 189 N HA 0.199 4.920 4.740 -0.033 0.000 0.257 189 N C -0.835 174.638 175.510 -0.062 0.000 1.064 189 N CA -0.295 52.833 53.050 0.131 0.000 0.952 189 N CB 0.516 39.035 38.487 0.052 0.000 1.093 189 N HN 0.331 nan 8.380 nan 0.000 0.490 190 L N 2.011 123.192 121.223 -0.070 0.000 2.327 190 L HA 0.479 4.799 4.340 -0.033 0.000 0.258 190 L C -0.463 176.308 176.870 -0.166 0.000 1.024 190 L CA -1.092 53.510 54.840 -0.397 0.000 0.825 190 L CB 1.011 42.530 42.059 -0.900 0.000 1.386 190 L HN 0.373 nan 8.230 nan 0.000 0.417 191 Y N -0.078 120.085 120.300 -0.228 0.000 2.335 191 Y HA 0.164 4.692 4.550 -0.036 0.000 0.348 191 Y C -0.018 175.924 175.900 0.070 0.000 1.280 191 Y CA 0.210 58.157 58.100 -0.256 0.000 1.504 191 Y CB 0.402 38.347 38.460 -0.858 0.000 1.366 191 Y HN 0.572 nan 8.280 nan 0.000 0.621 192 W N -0.634 120.820 121.300 0.256 0.000 3.042 192 W HA 0.803 5.444 4.660 -0.031 0.000 0.342 192 W C -2.495 174.232 176.519 0.347 0.000 1.240 192 W CA -1.390 56.169 57.345 0.355 0.000 1.166 192 W CB 0.623 30.283 29.460 0.333 0.000 1.469 192 W HN 0.221 nan 8.180 nan 0.000 0.579 193 I N 2.576 123.476 120.570 0.550 0.000 2.533 193 I HA 0.464 4.614 4.170 -0.033 0.000 0.290 193 I C -0.669 175.735 176.117 0.477 0.000 1.056 193 I CA -0.626 60.892 61.300 0.363 0.000 1.057 193 I CB 1.610 39.789 38.000 0.298 0.000 1.240 193 I HN 0.542 nan 8.210 nan 0.000 0.423 194 c N 4.229 123.090 118.600 0.435 0.000 2.470 194 c HA 0.762 5.312 4.570 -0.033 0.000 0.341 194 c C -0.187 174.082 174.090 0.299 0.000 1.190 194 c CA -0.534 56.034 56.329 0.398 0.000 1.904 194 c CB 1.185 43.962 42.510 0.446 0.000 2.354 194 c HN 0.887 nan 8.230 nan 0.000 0.509 195 N N 0.513 119.339 118.700 0.209 0.000 2.732 195 N HA 0.735 5.455 4.740 -0.033 0.000 0.259 195 N C -1.713 173.835 175.510 0.062 0.000 1.402 195 N CA -0.848 52.210 53.050 0.014 0.000 0.829 195 N CB 1.212 39.372 38.487 -0.545 0.000 1.495 195 N HN 0.855 nan 8.380 nan 0.000 0.511 196 K N -2.225 118.164 120.400 -0.020 0.000 2.575 196 K HA 0.583 4.883 4.320 -0.033 0.000 0.279 196 K C -3.351 173.204 176.600 -0.075 0.000 0.969 196 K CA -1.590 54.675 56.287 -0.035 0.000 0.868 196 K CB 1.570 34.049 32.500 -0.036 0.000 1.457 196 K HN 0.243 nan 8.250 nan 0.000 0.426 197 P HA 0.018 nan 4.420 nan 0.000 0.269 197 P C -0.674 176.645 177.300 0.032 0.000 1.215 197 P CA -0.186 62.875 63.100 -0.065 0.000 0.780 197 P CB 0.129 31.792 31.700 -0.063 0.000 0.898 198 Y N 1.856 122.104 120.300 -0.086 0.000 2.546 198 Y HA 0.011 4.541 4.550 -0.034 0.000 0.351 198 Y C 1.553 177.406 175.900 -0.079 0.000 1.266 198 Y CA 0.169 58.223 58.100 -0.076 0.000 1.487 198 Y CB -0.450 37.974 38.460 -0.060 0.000 1.365 198 Y HN 0.516 nan 8.280 nan 0.000 0.642 199 K N 0.000 120.437 120.400 0.062 0.000 2.780 199 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 199 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 199 K CB 0.000 32.509 32.500 0.016 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543