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 1fm5_1_A DATA FIRST_RESID 78 DATA SEQUENCE SDSXXXXcSE DWVGYQRKcY FISTVKRSWT SAQNAcSEHG ATLAVIDSEK DATA SEQUENCE DMNFLKRYAG REEHWVGLKK EPGHPWKWSN GKEFNNWFNV TGSDKcVFLK DATA SEQUENCE NTEVSSMEcE KNLYWIcNKP YK 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.615 174.600 0.025 0.000 1.055 78 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 78 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 79 D N 0.285 120.638 120.400 -0.078 0.000 2.970 79 D HA 0.725 5.343 4.640 -0.036 0.000 0.344 79 D C -0.778 175.413 176.300 -0.182 0.000 1.365 79 D CA 0.306 54.267 54.000 -0.065 0.000 0.910 79 D CB 0.963 41.781 40.800 0.031 0.000 1.445 79 D HN 1.457 nan 8.370 nan 0.000 0.532 86 S N 0.313 116.009 115.700 -0.007 0.000 2.549 86 S HA 0.066 4.514 4.470 -0.036 0.000 0.286 86 S C 1.071 175.773 174.600 0.169 0.000 1.314 86 S CA 0.392 58.621 58.200 0.049 0.000 1.062 86 S CB 0.350 63.547 63.200 -0.005 0.000 0.865 86 S HN 0.731 nan 8.310 nan 0.000 0.498 87 E N 2.636 122.920 120.200 0.139 0.000 2.187 87 E HA -0.203 4.125 4.350 -0.036 0.000 0.199 87 E C 0.665 177.379 176.600 0.191 0.000 1.004 87 E CA 1.751 58.234 56.400 0.138 0.000 0.813 87 E CB -0.082 29.679 29.700 0.102 0.000 0.736 87 E HN 0.707 nan 8.360 nan 0.000 0.468 88 D N -1.283 119.277 120.400 0.268 0.000 2.349 88 D HA -0.003 4.616 4.640 -0.036 0.000 0.224 88 D C -0.196 176.338 176.300 0.390 0.000 1.029 88 D CA 0.382 54.561 54.000 0.300 0.000 0.879 88 D CB 0.074 41.056 40.800 0.302 0.000 0.906 88 D HN 0.106 nan 8.370 nan 0.000 0.528 89 W N -0.082 121.309 121.300 0.152 0.000 2.481 89 W HA 0.510 5.151 4.660 -0.031 0.000 0.369 89 W C -0.175 176.434 176.519 0.150 0.000 1.235 89 W CA -0.891 56.571 57.345 0.194 0.000 1.344 89 W CB 0.563 30.138 29.460 0.192 0.000 1.360 89 W HN -0.498 nan 8.180 nan 0.000 0.658 90 V N 1.845 122.009 119.914 0.417 0.000 2.384 90 V HA 0.647 4.745 4.120 -0.036 0.000 0.287 90 V C 0.317 176.607 176.094 0.327 0.000 1.020 90 V CA -0.922 61.539 62.300 0.269 0.000 0.850 90 V CB 0.718 32.649 31.823 0.180 0.000 0.987 90 V HN 0.606 nan 8.190 nan 0.000 0.436 91 G N 3.427 112.340 108.800 0.188 0.000 2.332 91 G HA2 0.568 4.506 3.960 -0.036 0.000 0.310 91 G HA3 0.568 4.506 3.960 -0.036 0.000 0.310 91 G C -1.580 173.390 174.900 0.116 0.000 1.123 91 G CA -0.270 44.929 45.100 0.165 0.000 0.873 91 G HN 0.629 nan 8.290 nan 0.000 0.460 92 Y N 1.477 121.754 120.300 -0.039 0.000 2.376 92 Y HA 0.244 4.775 4.550 -0.032 0.000 0.321 92 Y C 0.124 175.986 175.900 -0.063 0.000 1.189 92 Y CA -0.894 57.081 58.100 -0.208 0.000 1.069 92 Y CB 1.406 39.448 38.460 -0.696 0.000 1.292 92 Y HN 0.654 nan 8.280 nan 0.000 0.430 93 Q N 6.206 125.617 119.800 -0.648 0.000 2.451 93 Q HA -0.257 4.061 4.340 -0.036 0.000 0.305 93 Q C -0.024 175.830 176.000 -0.242 0.000 1.345 93 Q CA 1.255 56.735 55.803 -0.538 0.000 0.854 93 Q CB -0.699 27.582 28.738 -0.761 0.000 1.162 93 Q HN 0.916 nan 8.270 nan 0.000 0.440 94 R N -2.469 117.929 120.500 -0.170 0.000 3.936 94 R HA -0.149 4.169 4.340 -0.036 0.000 0.366 94 R C -0.323 175.931 176.300 -0.076 0.000 1.158 94 R CA 1.427 57.452 56.100 -0.125 0.000 0.969 94 R CB -1.513 28.715 30.300 -0.119 0.000 1.504 94 R HN 0.510 nan 8.270 nan 0.000 0.538 95 K N -0.294 120.085 120.400 -0.035 0.000 2.464 95 K HA 0.467 4.766 4.320 -0.036 0.000 0.253 95 K C -0.533 176.071 176.600 0.005 0.000 0.933 95 K CA -0.577 55.673 56.287 -0.062 0.000 0.801 95 K CB 2.505 34.907 32.500 -0.164 0.000 1.271 95 K HN 0.016 nan 8.250 nan 0.000 0.430 96 c N 2.649 121.250 118.600 0.001 0.000 2.285 96 c HA 0.455 5.003 4.570 -0.036 0.000 0.335 96 c C -0.517 173.802 174.090 0.382 0.000 1.267 96 c CA -0.887 55.584 56.329 0.235 0.000 1.762 96 c CB -1.220 41.372 42.510 0.137 0.000 2.365 96 c HN 0.620 nan 8.230 nan 0.000 0.527 97 Y N 1.569 122.202 120.300 0.556 0.000 2.420 97 Y HA 0.648 5.179 4.550 -0.032 0.000 0.334 97 Y C -0.184 175.830 175.900 0.190 0.000 1.094 97 Y CA -0.793 57.571 58.100 0.441 0.000 1.126 97 Y CB 1.159 39.842 38.460 0.373 0.000 1.217 97 Y HN 0.672 nan 8.280 nan 0.000 0.462 98 F N 3.377 123.210 119.950 -0.195 0.000 2.573 98 F HA 0.688 5.197 4.527 -0.030 0.000 0.316 98 F C -1.999 173.601 175.800 -0.333 0.000 1.148 98 F CA -1.077 56.488 58.000 -0.724 0.000 0.940 98 F CB 0.769 38.633 39.000 -1.893 0.000 1.214 98 F HN 0.268 nan 8.300 nan 0.000 0.448 99 I N 4.910 124.896 120.570 -0.973 0.000 2.378 99 I HA 0.372 4.520 4.170 -0.036 0.000 0.291 99 I C 0.065 175.496 176.117 -1.143 0.000 0.992 99 I CA -0.440 60.411 61.300 -0.749 0.000 1.154 99 I CB 1.881 39.625 38.000 -0.427 0.000 1.315 99 I HN 0.628 nan 8.210 nan 0.000 0.448 100 S N 2.614 117.707 115.700 -1.012 0.000 2.593 100 S HA 0.281 4.729 4.470 -0.036 0.000 0.269 100 S C 0.930 175.221 174.600 -0.516 0.000 1.334 100 S CA 0.222 57.811 58.200 -1.018 0.000 1.015 100 S CB 0.870 62.870 63.200 -1.999 0.000 0.912 100 S HN 0.785 nan 8.310 nan 0.000 0.541 101 T N -1.922 112.441 114.554 -0.319 0.000 3.010 101 T HA 0.343 4.672 4.350 -0.036 0.000 0.257 101 T C 0.532 175.303 174.700 0.119 0.000 1.020 101 T CA 0.259 62.303 62.100 -0.092 0.000 0.938 101 T CB -0.699 68.115 68.868 -0.090 0.000 1.049 101 T HN 1.115 nan 8.240 nan 0.000 0.522 102 V N -1.788 118.133 119.914 0.011 0.000 3.074 102 V HA 0.721 4.819 4.120 -0.036 0.000 0.314 102 V C -1.165 174.893 176.094 -0.061 0.000 1.117 102 V CA -1.632 60.683 62.300 0.024 0.000 1.014 102 V CB 2.105 34.002 31.823 0.123 0.000 1.057 102 V HN 0.095 nan 8.190 nan 0.000 0.438 103 K N 1.961 122.278 120.400 -0.137 0.000 2.138 103 K HA 0.766 5.064 4.320 -0.036 0.000 0.263 103 K C -0.811 175.906 176.600 0.194 0.000 0.965 103 K CA -0.836 55.387 56.287 -0.106 0.000 0.868 103 K CB 1.462 33.744 32.500 -0.362 0.000 1.083 103 K HN 0.577 nan 8.250 nan 0.000 0.443 104 R N 0.270 120.953 120.500 0.305 0.000 2.734 104 R HA 0.250 4.568 4.340 -0.036 0.000 0.271 104 R C -0.609 175.856 176.300 0.275 0.000 1.021 104 R CA -0.745 55.471 56.100 0.193 0.000 0.893 104 R CB 1.792 32.073 30.300 -0.032 0.000 1.244 104 R HN 0.951 nan 8.270 nan 0.000 0.464 105 S N -0.650 115.152 115.700 0.170 0.000 2.589 105 S HA 0.053 4.501 4.470 -0.036 0.000 0.265 105 S C 1.110 175.751 174.600 0.069 0.000 1.342 105 S CA -0.508 57.832 58.200 0.233 0.000 1.005 105 S CB 0.732 64.000 63.200 0.113 0.000 0.909 105 S HN 0.723 nan 8.310 nan 0.000 0.555 106 W N 1.719 122.771 121.300 -0.413 0.000 2.311 106 W HA -0.222 4.414 4.660 -0.039 0.000 0.326 106 W C 2.914 179.184 176.519 -0.415 0.000 1.239 106 W CA 3.270 60.110 57.345 -0.841 0.000 1.258 106 W CB -1.171 27.634 29.460 -1.092 0.000 1.165 106 W HN 0.995 nan 8.180 nan 0.000 0.466 107 T N -2.360 112.272 114.554 0.131 0.000 2.665 107 T HA -0.339 3.989 4.350 -0.036 0.000 0.268 107 T C 2.022 176.631 174.700 -0.152 0.000 1.035 107 T CA 2.256 64.393 62.100 0.062 0.000 1.151 107 T CB -1.364 67.552 68.868 0.080 0.000 0.862 107 T HN 0.216 nan 8.240 nan 0.000 0.438 108 S N 1.470 117.081 115.700 -0.149 0.000 2.370 108 S HA -0.018 4.430 4.470 -0.036 0.000 0.226 108 S C 2.479 176.830 174.600 -0.416 0.000 1.033 108 S CA 1.512 59.591 58.200 -0.203 0.000 1.011 108 S CB -1.062 62.062 63.200 -0.127 0.000 0.852 108 S HN 0.807 nan 8.310 nan 0.000 0.457 109 A N 0.855 123.310 122.820 -0.608 0.000 1.902 109 A HA -0.117 4.181 4.320 -0.036 0.000 0.217 109 A C 2.120 179.175 177.584 -0.881 0.000 1.181 109 A CA 2.027 53.350 52.037 -1.189 0.000 0.623 109 A CB -1.086 17.261 19.000 -1.089 0.000 0.818 109 A HN 0.610 nan 8.150 nan 0.000 0.443 110 Q N 0.846 120.223 119.800 -0.704 0.000 2.135 110 Q HA -0.200 4.118 4.340 -0.036 0.000 0.204 110 Q C 1.859 177.677 176.000 -0.302 0.000 0.981 110 Q CA 2.197 57.665 55.803 -0.560 0.000 0.856 110 Q CB -0.555 27.779 28.738 -0.673 0.000 0.902 110 Q HN 0.758 nan 8.270 nan 0.000 0.425 111 N N -0.758 117.781 118.700 -0.268 0.000 2.216 111 N HA -0.111 4.607 4.740 -0.036 0.000 0.183 111 N C 1.427 176.866 175.510 -0.118 0.000 1.017 111 N CA 1.272 54.230 53.050 -0.152 0.000 0.861 111 N CB -0.084 38.327 38.487 -0.127 0.000 0.986 111 N HN 0.349 nan 8.380 nan 0.000 0.428 112 A N 0.424 123.133 122.820 -0.186 0.000 1.969 112 A HA -0.076 4.222 4.320 -0.036 0.000 0.218 112 A C 2.722 180.413 177.584 0.179 0.000 1.169 112 A CA 0.998 53.024 52.037 -0.019 0.000 0.635 112 A CB -0.810 18.143 19.000 -0.078 0.000 0.810 112 A HN 0.545 nan 8.150 nan 0.000 0.445 113 c N -1.662 116.987 118.600 0.082 0.000 2.476 113 c HA -0.020 4.529 4.570 -0.036 0.000 0.278 113 c C 3.198 177.407 174.090 0.197 0.000 1.274 113 c CA 1.206 57.670 56.329 0.226 0.000 1.713 113 c CB -0.990 41.603 42.510 0.138 0.000 2.039 113 c HN 0.642 nan 8.230 nan 0.000 0.484 114 S N 0.363 116.102 115.700 0.065 0.000 2.402 114 S HA -0.245 4.204 4.470 -0.036 0.000 0.233 114 S C 1.795 176.406 174.600 0.019 0.000 1.030 114 S CA 2.026 60.247 58.200 0.035 0.000 1.003 114 S CB -0.359 62.835 63.200 -0.010 0.000 0.813 114 S HN 0.703 nan 8.310 nan 0.000 0.477 115 E N 0.073 120.268 120.200 -0.009 0.000 2.153 115 E HA -0.130 4.199 4.350 -0.036 0.000 0.194 115 E C 1.300 177.773 176.600 -0.213 0.000 0.988 115 E CA 1.253 57.572 56.400 -0.135 0.000 0.811 115 E CB -0.085 29.482 29.700 -0.221 0.000 0.746 115 E HN 0.689 nan 8.360 nan 0.000 0.466 116 H N -1.470 117.625 119.070 0.041 0.000 2.524 116 H HA 0.219 4.754 4.556 -0.035 0.000 0.280 116 H C 0.927 176.245 175.328 -0.016 0.000 1.018 116 H CA 0.551 56.626 56.048 0.046 0.000 1.165 116 H CB 0.713 30.600 29.762 0.208 0.000 1.411 116 H HN 0.338 nan 8.280 nan 0.000 0.569 117 G N 0.994 109.834 108.800 0.065 0.000 2.176 117 G HA2 -0.223 3.716 3.960 -0.036 0.000 0.252 117 G HA3 -0.223 3.716 3.960 -0.036 0.000 0.252 117 G C 0.352 175.281 174.900 0.048 0.000 1.024 117 G CA 0.377 45.486 45.100 0.016 0.000 0.755 117 G HN 0.713 nan 8.290 nan 0.000 0.507 118 A N -1.684 121.221 122.820 0.143 0.000 2.468 118 A HA 1.015 5.313 4.320 -0.036 0.000 0.277 118 A C 0.256 177.926 177.584 0.143 0.000 1.203 118 A CA 0.406 52.555 52.037 0.186 0.000 0.932 118 A CB 1.808 21.053 19.000 0.407 0.000 1.438 118 A HN 1.419 nan 8.150 nan 0.000 0.468 119 T N -0.651 113.995 114.554 0.152 0.000 2.889 119 T HA 0.490 4.819 4.350 -0.036 0.000 0.315 119 T C -1.086 173.690 174.700 0.126 0.000 1.291 119 T CA -0.535 61.626 62.100 0.101 0.000 1.028 119 T CB 0.536 69.468 68.868 0.106 0.000 1.235 119 T HN 0.576 nan 8.240 nan 0.000 0.491 120 L N 3.085 124.328 121.223 0.034 0.000 2.578 120 L HA 0.293 4.611 4.340 -0.036 0.000 0.279 120 L C 1.294 178.310 176.870 0.243 0.000 1.227 120 L CA -0.294 54.601 54.840 0.091 0.000 0.900 120 L CB 0.189 42.150 42.059 -0.162 0.000 1.144 120 L HN 0.952 nan 8.230 nan 0.000 0.496 121 A N 4.469 127.477 122.820 0.313 0.000 2.589 121 A HA 0.052 4.350 4.320 -0.036 0.000 0.265 121 A C -0.019 177.764 177.584 0.332 0.000 0.973 121 A CA 0.005 52.241 52.037 0.332 0.000 0.902 121 A CB -0.446 18.814 19.000 0.434 0.000 0.846 121 A HN 0.435 nan 8.150 nan 0.000 0.489 122 V N 5.199 125.203 119.914 0.150 0.000 2.407 122 V HA 0.310 4.408 4.120 -0.036 0.000 0.278 122 V C 0.308 176.281 176.094 -0.201 0.000 1.037 122 V CA -0.129 62.069 62.300 -0.171 0.000 0.900 122 V CB 1.189 32.825 31.823 -0.312 0.000 0.983 122 V HN 0.644 nan 8.190 nan 0.000 0.459 123 I N 4.244 124.621 120.570 -0.322 0.000 2.330 123 I HA 0.356 4.504 4.170 -0.036 0.000 0.286 123 I C 0.290 176.569 176.117 0.270 0.000 1.025 123 I CA -0.217 61.193 61.300 0.183 0.000 1.197 123 I CB 1.200 39.510 38.000 0.515 0.000 1.358 123 I HN 0.539 nan 8.210 nan 0.000 0.467 124 D N 3.559 124.047 120.400 0.147 0.000 2.349 124 D HA 0.066 4.684 4.640 -0.036 0.000 0.214 124 D C 0.578 176.823 176.300 -0.093 0.000 1.063 124 D CA 0.523 54.584 54.000 0.101 0.000 0.847 124 D CB 0.605 41.379 40.800 -0.043 0.000 0.933 124 D HN 0.625 nan 8.370 nan 0.000 0.513 125 S N -1.446 114.238 115.700 -0.027 0.000 2.661 125 S HA 0.279 4.727 4.470 -0.036 0.000 0.268 125 S C 0.559 175.099 174.600 -0.100 0.000 1.162 125 S CA -0.787 57.177 58.200 -0.394 0.000 0.817 125 S CB 1.795 64.854 63.200 -0.235 0.000 1.141 125 S HN -0.168 nan 8.310 nan 0.000 0.477 126 E N 0.599 120.703 120.200 -0.159 0.000 2.158 126 E HA -0.015 4.313 4.350 -0.036 0.000 0.191 126 E C 1.483 178.175 176.600 0.153 0.000 0.982 126 E CA 0.617 57.105 56.400 0.148 0.000 0.823 126 E CB -0.156 29.608 29.700 0.106 0.000 0.766 126 E HN 0.502 nan 8.360 nan 0.000 0.468 127 K N 0.860 121.322 120.400 0.104 0.000 2.057 127 K HA -0.163 4.135 4.320 -0.036 0.000 0.207 127 K C 1.657 178.453 176.600 0.326 0.000 1.049 127 K CA 1.423 57.824 56.287 0.191 0.000 0.931 127 K CB -0.016 32.563 32.500 0.132 0.000 0.714 127 K HN 0.047 nan 8.250 nan 0.000 0.440 128 D N 0.764 121.329 120.400 0.274 0.000 2.084 128 D HA -0.182 4.436 4.640 -0.036 0.000 0.194 128 D C 1.795 178.284 176.300 0.314 0.000 0.990 128 D CA 1.120 55.335 54.000 0.358 0.000 0.826 128 D CB -0.185 40.803 40.800 0.314 0.000 0.971 128 D HN 0.117 nan 8.370 nan 0.000 0.453 129 M N 0.658 120.422 119.600 0.273 0.000 2.080 129 M HA -0.203 4.256 4.480 -0.036 0.000 0.260 129 M C 1.457 177.805 176.300 0.080 0.000 1.068 129 M CA 1.482 56.876 55.300 0.158 0.000 1.109 129 M CB 0.037 32.727 32.600 0.151 0.000 1.342 129 M HN -0.094 nan 8.290 nan 0.000 0.405 130 N N 0.136 118.905 118.700 0.114 0.000 2.120 130 N HA -0.164 4.554 4.740 -0.036 0.000 0.188 130 N C 1.576 177.101 175.510 0.026 0.000 1.024 130 N CA 1.529 54.615 53.050 0.060 0.000 0.852 130 N CB -0.740 37.795 38.487 0.080 0.000 1.003 130 N HN 0.433 nan 8.380 nan 0.000 0.424 131 F N 2.176 122.088 119.950 -0.064 0.000 2.051 131 F HA -0.078 4.434 4.527 -0.026 0.000 0.296 131 F C 2.187 177.894 175.800 -0.155 0.000 1.122 131 F CA 1.141 59.019 58.000 -0.205 0.000 1.201 131 F CB -0.772 38.023 39.000 -0.342 0.000 0.978 131 F HN -0.099 nan 8.300 nan 0.000 0.472 132 L N 0.325 121.301 121.223 -0.412 0.000 2.043 132 L HA -0.281 4.037 4.340 -0.036 0.000 0.212 132 L C 2.622 179.309 176.870 -0.305 0.000 1.075 132 L CA 1.780 56.367 54.840 -0.421 0.000 0.752 132 L CB -0.718 41.288 42.059 -0.087 0.000 0.891 132 L HN 0.173 nan 8.230 nan 0.000 0.432 133 K N 0.121 120.407 120.400 -0.190 0.000 1.985 133 K HA -0.201 4.098 4.320 -0.036 0.000 0.210 133 K C 2.133 178.624 176.600 -0.181 0.000 1.047 133 K CA 1.802 57.995 56.287 -0.155 0.000 0.932 133 K CB -0.289 32.150 32.500 -0.102 0.000 0.716 133 K HN 0.401 nan 8.250 nan 0.000 0.439 134 R N -0.178 120.222 120.500 -0.167 0.000 2.152 134 R HA -0.166 4.153 4.340 -0.036 0.000 0.232 134 R C 2.078 178.263 176.300 -0.193 0.000 1.117 134 R CA 1.429 57.441 56.100 -0.147 0.000 0.981 134 R CB -0.623 29.618 30.300 -0.100 0.000 0.870 134 R HN 0.184 nan 8.270 nan 0.000 0.451 135 Y N 1.322 121.341 120.300 -0.468 0.000 2.337 135 Y HA 0.171 4.704 4.550 -0.029 0.000 0.293 135 Y C 2.519 178.115 175.900 -0.508 0.000 1.123 135 Y CA 0.410 58.181 58.100 -0.548 0.000 1.201 135 Y CB -0.247 37.659 38.460 -0.924 0.000 1.011 135 Y HN 0.211 nan 8.280 nan 0.000 0.545 136 A N -0.233 122.250 122.820 -0.561 0.000 1.877 136 A HA 0.251 4.549 4.320 -0.036 0.000 0.216 136 A C 1.832 179.093 177.584 -0.539 0.000 1.186 136 A CA 1.847 53.420 52.037 -0.773 0.000 0.620 136 A CB -1.330 17.371 19.000 -0.499 0.000 0.822 136 A HN 0.746 nan 8.150 nan 0.000 0.443 137 G N -1.802 106.801 108.800 -0.328 0.000 2.466 137 G HA2 -0.223 3.715 3.960 -0.036 0.000 0.218 137 G HA3 -0.223 3.715 3.960 -0.036 0.000 0.218 137 G C 0.682 175.516 174.900 -0.109 0.000 1.237 137 G CA 0.592 45.559 45.100 -0.222 0.000 0.954 137 G HN 0.615 nan 8.290 nan 0.000 0.580 138 R N 0.596 121.045 120.500 -0.085 0.000 2.127 138 R HA 0.135 4.453 4.340 -0.036 0.000 0.217 138 R C 0.572 176.872 176.300 -0.001 0.000 1.074 138 R CA 1.328 57.402 56.100 -0.042 0.000 0.991 138 R CB -0.117 30.151 30.300 -0.052 0.000 0.895 138 R HN 0.502 nan 8.270 nan 0.000 0.450 139 E N 2.268 122.477 120.200 0.014 0.000 2.301 139 E HA 0.009 4.337 4.350 -0.036 0.000 0.275 139 E C -0.565 176.134 176.600 0.165 0.000 1.030 139 E CA -0.176 56.256 56.400 0.053 0.000 0.852 139 E CB 1.165 30.874 29.700 0.014 0.000 1.060 139 E HN 0.274 nan 8.360 nan 0.000 0.401 140 E N 2.515 122.765 120.200 0.083 0.000 2.354 140 E HA 0.210 4.538 4.350 -0.036 0.000 0.269 140 E C -0.470 176.183 176.600 0.089 0.000 1.036 140 E CA -0.113 56.388 56.400 0.167 0.000 0.876 140 E CB 0.419 30.091 29.700 -0.046 0.000 1.009 140 E HN 0.330 nan 8.360 nan 0.000 0.416 141 H N 0.620 119.763 119.070 0.122 0.000 2.637 141 H HA 0.307 4.836 4.556 -0.045 0.000 0.363 141 H C -0.838 174.664 175.328 0.289 0.000 1.131 141 H CA -0.624 55.517 56.048 0.155 0.000 1.183 141 H CB 0.850 30.694 29.762 0.136 0.000 1.637 141 H HN 0.518 nan 8.280 nan 0.000 0.531 142 W N 2.813 124.389 121.300 0.461 0.000 2.190 142 W HA 0.392 5.037 4.660 -0.024 0.000 0.330 142 W C -0.071 176.691 176.519 0.404 0.000 1.299 142 W CA -0.368 57.245 57.345 0.447 0.000 1.215 142 W CB 0.740 30.409 29.460 0.347 0.000 1.147 142 W HN 0.385 nan 8.180 nan 0.000 0.563 143 V N 0.262 120.633 119.914 0.761 0.000 3.074 143 V HA 0.703 4.801 4.120 -0.036 0.000 0.314 143 V C 0.491 176.949 176.094 0.607 0.000 1.117 143 V CA -0.970 61.667 62.300 0.562 0.000 1.014 143 V CB 1.235 33.341 31.823 0.472 0.000 1.057 143 V HN 0.733 nan 8.190 nan 0.000 0.438 144 G N 0.916 110.043 108.800 0.546 0.000 3.337 144 G HA2 0.289 4.227 3.960 -0.036 0.000 0.226 144 G HA3 0.289 4.227 3.960 -0.036 0.000 0.226 144 G C -0.290 175.035 174.900 0.709 0.000 1.295 144 G CA 0.332 45.808 45.100 0.627 0.000 1.427 144 G HN 0.533 nan 8.290 nan 0.000 0.535 145 L N 0.291 121.836 121.223 0.537 0.000 2.319 145 L HA 0.606 4.924 4.340 -0.036 0.000 0.281 145 L C -0.297 176.672 176.870 0.166 0.000 1.005 145 L CA -0.936 53.967 54.840 0.105 0.000 0.828 145 L CB 1.608 43.435 42.059 -0.387 0.000 1.227 145 L HN 0.085 nan 8.230 nan 0.000 0.415 146 K N 3.650 124.083 120.400 0.055 0.000 2.469 146 K HA 0.522 4.821 4.320 -0.036 0.000 0.254 146 K C -1.371 175.063 176.600 -0.276 0.000 0.939 146 K CA -0.851 55.267 56.287 -0.281 0.000 0.812 146 K CB 1.906 33.759 32.500 -1.079 0.000 1.301 146 K HN 0.478 nan 8.250 nan 0.000 0.433 147 K N 2.888 122.882 120.400 -0.676 0.000 2.394 147 K HA 0.216 4.514 4.320 -0.036 0.000 0.260 147 K C -1.201 175.059 176.600 -0.566 0.000 0.967 147 K CA -0.498 55.255 56.287 -0.891 0.000 0.855 147 K CB 1.389 32.781 32.500 -1.845 0.000 1.101 147 K HN 0.545 nan 8.250 nan 0.000 0.433 148 E N 4.526 124.496 120.200 -0.384 0.000 2.313 148 E HA 0.095 4.423 4.350 -0.036 0.000 0.276 148 E C -1.858 174.631 176.600 -0.184 0.000 1.031 148 E CA -1.902 54.337 56.400 -0.269 0.000 0.857 148 E CB 1.093 30.631 29.700 -0.269 0.000 1.040 148 E HN 0.409 nan 8.360 nan 0.000 0.408 149 P HA -0.309 nan 4.420 nan 0.000 0.224 149 P C 0.929 178.188 177.300 -0.070 0.000 1.130 149 P CA 2.102 65.140 63.100 -0.105 0.000 0.976 149 P CB 0.168 31.828 31.700 -0.067 0.000 0.781 150 G N -3.994 104.820 108.800 0.025 0.000 2.887 150 G HA2 0.008 3.946 3.960 -0.036 0.000 0.211 150 G HA3 0.008 3.946 3.960 -0.036 0.000 0.211 150 G C 0.037 174.864 174.900 -0.120 0.000 1.152 150 G CA 0.119 45.190 45.100 -0.048 0.000 0.769 150 G HN 0.349 nan 8.290 nan 0.000 0.541 151 H N 0.538 119.529 119.070 -0.132 0.000 2.508 151 H HA 0.459 4.993 4.556 -0.036 0.000 0.344 151 H C -1.923 173.307 175.328 -0.163 0.000 1.192 151 H CA -1.851 54.127 56.048 -0.116 0.000 1.290 151 H CB 1.136 30.841 29.762 -0.095 0.000 1.571 151 H HN -0.000 nan 8.280 nan 0.000 0.555 152 P HA -0.001 nan 4.420 nan 0.000 0.277 152 P C -0.608 176.671 177.300 -0.035 0.000 1.271 152 P CA -0.609 62.474 63.100 -0.027 0.000 0.795 152 P CB 0.810 32.542 31.700 0.053 0.000 1.101 153 W N 0.889 122.174 121.300 -0.025 0.000 2.295 153 W HA 0.131 4.770 4.660 -0.034 0.000 0.335 153 W C 0.960 177.427 176.519 -0.086 0.000 1.351 153 W CA 0.453 57.741 57.345 -0.095 0.000 1.273 153 W CB 0.097 29.493 29.460 -0.106 0.000 1.214 153 W HN 0.107 nan 8.180 nan 0.000 0.563 154 K N 2.638 123.100 120.400 0.103 0.000 2.422 154 K HA 0.272 4.571 4.320 -0.036 0.000 0.251 154 K C -0.866 175.782 176.600 0.081 0.000 0.933 154 K CA -1.039 55.303 56.287 0.090 0.000 0.798 154 K CB 1.683 34.246 32.500 0.106 0.000 1.238 154 K HN 0.366 nan 8.250 nan 0.000 0.428 155 W N 0.943 122.376 121.300 0.223 0.000 2.079 155 W HA -0.074 4.563 4.660 -0.039 0.000 0.354 155 W C 1.814 178.479 176.519 0.243 0.000 1.302 155 W CA 0.053 57.532 57.345 0.224 0.000 1.281 155 W CB 0.489 30.084 29.460 0.225 0.000 1.165 155 W HN 0.714 nan 8.180 nan 0.000 0.603 156 S N -0.030 116.023 115.700 0.588 0.000 2.465 156 S HA -0.295 4.153 4.470 -0.036 0.000 0.241 156 S C 1.155 175.935 174.600 0.299 0.000 1.000 156 S CA 1.548 60.015 58.200 0.445 0.000 0.964 156 S CB -0.637 62.749 63.200 0.310 0.000 0.763 156 S HN 0.675 nan 8.310 nan 0.000 0.512 157 N N 0.612 119.495 118.700 0.304 0.000 2.392 157 N HA 0.355 5.074 4.740 -0.036 0.000 0.177 157 N C 1.324 176.951 175.510 0.196 0.000 1.066 157 N CA 0.861 54.033 53.050 0.204 0.000 0.895 157 N CB -0.178 38.405 38.487 0.160 0.000 0.988 157 N HN 0.524 nan 8.380 nan 0.000 0.457 158 G N -0.266 108.685 108.800 0.252 0.000 2.391 158 G HA2 -0.277 3.661 3.960 -0.036 0.000 0.204 158 G HA3 -0.277 3.661 3.960 -0.036 0.000 0.204 158 G C -0.124 174.918 174.900 0.237 0.000 1.012 158 G CA -0.098 45.123 45.100 0.202 0.000 0.651 158 G HN 0.531 nan 8.290 nan 0.000 0.494 159 K N 1.845 122.421 120.400 0.292 0.000 2.485 159 K HA 0.240 4.538 4.320 -0.036 0.000 0.277 159 K C 0.418 177.267 176.600 0.414 0.000 0.990 159 K CA 0.093 56.575 56.287 0.325 0.000 0.994 159 K CB 0.388 33.091 32.500 0.339 0.000 0.906 159 K HN 0.432 nan 8.250 nan 0.000 0.488 160 E N 2.968 123.356 120.200 0.313 0.000 2.390 160 E HA -0.029 4.300 4.350 -0.036 0.000 0.261 160 E C -0.892 175.931 176.600 0.372 0.000 1.076 160 E CA -0.495 56.070 56.400 0.274 0.000 0.905 160 E CB 0.449 30.261 29.700 0.187 0.000 0.984 160 E HN 0.381 nan 8.360 nan 0.000 0.427 161 F N 4.536 124.495 119.950 0.015 0.000 2.471 161 F HA 0.094 4.599 4.527 -0.036 0.000 0.365 161 F C 1.086 176.914 175.800 0.046 0.000 1.095 161 F CA -0.658 57.269 58.000 -0.123 0.000 1.174 161 F CB -0.100 38.602 39.000 -0.497 0.000 1.105 161 F HN 0.531 nan 8.300 nan 0.000 0.535 162 N N 3.308 121.976 118.700 -0.052 0.000 2.575 162 N HA -0.142 4.576 4.740 -0.036 0.000 0.192 162 N C -0.281 174.912 175.510 -0.528 0.000 1.200 162 N CA 0.450 53.406 53.050 -0.157 0.000 0.897 162 N CB -0.628 37.925 38.487 0.109 0.000 0.990 162 N HN 0.738 nan 8.380 nan 0.000 0.449 163 N N 0.231 117.981 118.700 -1.584 0.000 2.696 163 N HA -0.189 4.530 4.740 -0.036 0.000 0.249 163 N C 0.473 175.562 175.510 -0.703 0.000 1.090 163 N CA 1.085 53.186 53.050 -1.581 0.000 0.716 163 N CB -1.437 36.623 38.487 -0.711 0.000 1.020 163 N HN 0.703 nan 8.380 nan 0.000 0.548 164 W N -0.129 120.898 121.300 -0.454 0.000 2.468 164 W HA -0.009 4.628 4.660 -0.038 0.000 0.262 164 W C 0.168 176.769 176.519 0.137 0.000 1.241 164 W CA 0.087 57.409 57.345 -0.038 0.000 1.232 164 W CB -0.859 28.684 29.460 0.139 0.000 1.124 164 W HN 0.209 nan 8.180 nan 0.000 0.597 165 F N 1.786 121.461 119.950 -0.459 0.000 2.613 165 F HA 0.574 5.082 4.527 -0.031 0.000 0.314 165 F C -0.815 174.852 175.800 -0.221 0.000 1.075 165 F CA -2.372 55.380 58.000 -0.414 0.000 0.945 165 F CB 0.379 38.854 39.000 -0.875 0.000 1.310 165 F HN -0.173 nan 8.300 nan 0.000 0.467 166 N N 0.473 119.171 118.700 -0.004 0.000 2.456 166 N HA 0.539 5.257 4.740 -0.036 0.000 0.288 166 N C -1.605 173.877 175.510 -0.048 0.000 1.059 166 N CA -0.792 52.203 53.050 -0.091 0.000 0.946 166 N CB 2.009 40.474 38.487 -0.037 0.000 1.150 166 N HN 0.562 nan 8.380 nan 0.000 0.479 167 V N 1.286 121.068 119.914 -0.220 0.000 2.350 167 V HA 0.360 4.459 4.120 -0.036 0.000 0.276 167 V C 0.991 177.028 176.094 -0.096 0.000 1.028 167 V CA -0.779 61.380 62.300 -0.234 0.000 0.860 167 V CB 0.078 31.513 31.823 -0.647 0.000 0.990 167 V HN 0.971 nan 8.190 nan 0.000 0.453 168 T N 2.291 116.823 114.554 -0.038 0.000 2.753 168 T HA 0.689 5.018 4.350 -0.036 0.000 0.309 168 T C 0.742 175.486 174.700 0.074 0.000 1.043 168 T CA 0.398 62.510 62.100 0.021 0.000 0.964 168 T CB 1.048 69.928 68.868 0.020 0.000 1.206 168 T HN 1.918 nan 8.240 nan 0.000 0.528 169 G N -0.290 108.568 108.800 0.096 0.000 2.681 169 G HA2 -0.078 3.861 3.960 -0.036 0.000 0.220 169 G HA3 -0.078 3.861 3.960 -0.036 0.000 0.220 169 G C 0.381 175.362 174.900 0.135 0.000 1.353 169 G CA 0.357 45.536 45.100 0.132 0.000 0.872 169 G HN 1.668 nan 8.290 nan 0.000 0.557 170 S N -0.530 115.256 115.700 0.142 0.000 2.911 170 S HA 0.346 4.795 4.470 -0.036 0.000 0.261 170 S C 0.319 174.989 174.600 0.116 0.000 1.021 170 S CA 1.016 59.287 58.200 0.119 0.000 1.222 170 S CB 0.031 63.277 63.200 0.077 0.000 1.171 170 S HN 0.649 nan 8.310 nan 0.000 0.669 171 D N 1.132 121.631 120.400 0.165 0.000 2.451 171 D HA 0.339 4.958 4.640 -0.036 0.000 0.259 171 D C 0.798 177.183 176.300 0.142 0.000 1.201 171 D CA -0.360 53.725 54.000 0.143 0.000 1.028 171 D CB 0.651 41.566 40.800 0.193 0.000 1.095 171 D HN 0.027 nan 8.370 nan 0.000 0.539 172 K N -0.566 119.847 120.400 0.022 0.000 2.358 172 K HA 0.263 4.562 4.320 -0.036 0.000 0.197 172 K C -0.711 175.821 176.600 -0.113 0.000 1.025 172 K CA 0.033 56.222 56.287 -0.164 0.000 1.104 172 K CB 0.339 32.654 32.500 -0.309 0.000 0.855 172 K HN 0.249 nan 8.250 nan 0.000 0.531 173 c N 1.201 119.842 118.600 0.068 0.000 2.441 173 c HA 0.419 4.968 4.570 -0.036 0.000 0.318 173 c C 0.040 174.448 174.090 0.531 0.000 1.222 173 c CA -1.007 55.304 56.329 -0.030 0.000 1.474 173 c CB 1.442 43.544 42.510 -0.680 0.000 2.125 173 c HN -0.007 nan 8.230 nan 0.000 0.479 174 V N 4.363 124.574 119.914 0.496 0.000 2.509 174 V HA 0.600 4.698 4.120 -0.036 0.000 0.284 174 V C -0.149 176.422 176.094 0.795 0.000 1.047 174 V CA -0.109 62.479 62.300 0.479 0.000 0.952 174 V CB 0.767 32.669 31.823 0.131 0.000 0.988 174 V HN 0.796 nan 8.190 nan 0.000 0.469 175 F N 4.386 124.589 119.950 0.421 0.000 2.664 175 F HA 0.952 5.451 4.527 -0.047 0.000 0.329 175 F C -0.897 174.996 175.800 0.155 0.000 1.090 175 F CA -1.276 56.889 58.000 0.275 0.000 0.978 175 F CB 1.889 40.834 39.000 -0.093 0.000 1.378 175 F HN 0.539 nan 8.300 nan 0.000 0.495 176 L N 1.050 122.352 121.223 0.132 0.000 2.622 176 L HA 0.769 5.088 4.340 -0.036 0.000 0.258 176 L C -2.097 174.847 176.870 0.123 0.000 0.996 176 L CA -0.895 53.916 54.840 -0.048 0.000 0.858 176 L CB 2.758 44.781 42.059 -0.060 0.000 1.449 176 L HN 1.065 nan 8.230 nan 0.000 0.411 177 K N 0.203 120.628 120.400 0.041 0.000 2.555 177 K HA 0.369 4.667 4.320 -0.036 0.000 0.279 177 K C -0.109 176.469 176.600 -0.037 0.000 0.986 177 K CA -0.287 56.023 56.287 0.039 0.000 0.880 177 K CB 1.345 33.916 32.500 0.119 0.000 1.474 177 K HN 0.623 nan 8.250 nan 0.000 0.433 178 N N -0.096 118.564 118.700 -0.068 0.000 2.322 178 N HA -0.207 4.511 4.740 -0.036 0.000 0.189 178 N C 0.586 176.066 175.510 -0.048 0.000 1.012 178 N CA 2.125 55.129 53.050 -0.077 0.000 0.880 178 N CB -0.508 37.928 38.487 -0.086 0.000 0.967 178 N HN 0.609 nan 8.380 nan 0.000 0.439 179 T N -0.802 113.737 114.554 -0.026 0.000 2.925 179 T HA 0.042 4.370 4.350 -0.036 0.000 0.245 179 T C 0.475 175.162 174.700 -0.022 0.000 1.025 179 T CA 0.850 62.941 62.100 -0.014 0.000 1.149 179 T CB 0.070 68.943 68.868 0.008 0.000 0.866 179 T HN 0.703 nan 8.240 nan 0.000 0.437 180 E N -0.191 119.995 120.200 -0.025 0.000 2.456 180 E HA 0.632 4.960 4.350 -0.036 0.000 0.276 180 E C -1.645 174.842 176.600 -0.190 0.000 0.981 180 E CA -1.116 55.239 56.400 -0.076 0.000 0.814 180 E CB 2.182 31.861 29.700 -0.034 0.000 1.382 180 E HN -0.041 nan 8.360 nan 0.000 0.459 181 V N 0.989 120.742 119.914 -0.269 0.000 2.398 181 V HA 0.566 4.665 4.120 -0.036 0.000 0.282 181 V C -1.199 174.632 176.094 -0.439 0.000 1.014 181 V CA 0.218 62.276 62.300 -0.404 0.000 0.838 181 V CB 0.695 32.330 31.823 -0.313 0.000 1.018 181 V HN 0.791 nan 8.190 nan 0.000 0.432 182 S N 4.539 119.733 115.700 -0.845 0.000 3.081 182 S HA 0.876 5.324 4.470 -0.036 0.000 0.316 182 S C -0.161 174.264 174.600 -0.293 0.000 1.089 182 S CA 0.155 58.083 58.200 -0.454 0.000 0.897 182 S CB 2.059 65.192 63.200 -0.113 0.000 1.358 182 S HN 1.648 nan 8.310 nan 0.000 0.678 183 S N 0.283 116.149 115.700 0.275 0.000 2.570 183 S HA 0.827 5.275 4.470 -0.036 0.000 0.286 183 S C -0.942 174.014 174.600 0.593 0.000 1.099 183 S CA -0.781 57.719 58.200 0.501 0.000 0.913 183 S CB 1.381 64.792 63.200 0.352 0.000 1.085 183 S HN 0.689 nan 8.310 nan 0.000 0.480 184 M N 1.038 120.978 119.600 0.566 0.000 2.622 184 M HA 0.397 4.856 4.480 -0.036 0.000 0.276 184 M C -0.994 175.553 176.300 0.411 0.000 1.265 184 M CA -0.460 55.043 55.300 0.339 0.000 0.850 184 M CB 2.469 35.096 32.600 0.045 0.000 1.720 184 M HN 0.814 nan 8.290 nan 0.000 0.465 185 E N 0.237 120.590 120.200 0.255 0.000 2.529 185 E HA -0.022 4.306 4.350 -0.036 0.000 0.259 185 E C 0.465 177.250 176.600 0.308 0.000 0.966 185 E CA -0.145 56.374 56.400 0.198 0.000 0.937 185 E CB 0.701 30.473 29.700 0.119 0.000 0.923 185 E HN 0.651 nan 8.360 nan 0.000 0.468 186 c N 3.570 122.225 118.600 0.091 0.000 2.430 186 c HA -0.080 4.468 4.570 -0.036 0.000 0.288 186 c C 1.804 175.964 174.090 0.117 0.000 1.448 186 c CA 0.070 56.360 56.329 -0.065 0.000 1.784 186 c CB -0.890 41.457 42.510 -0.272 0.000 1.776 186 c HN 0.698 nan 8.230 nan 0.000 0.547 187 E N 1.214 121.505 120.200 0.152 0.000 2.216 187 E HA -0.043 4.285 4.350 -0.036 0.000 0.192 187 E C 1.005 177.734 176.600 0.214 0.000 0.988 187 E CA 0.471 56.955 56.400 0.140 0.000 0.834 187 E CB -0.209 29.541 29.700 0.082 0.000 0.772 187 E HN 0.533 nan 8.360 nan 0.000 0.479 188 K N 2.434 123.018 120.400 0.307 0.000 2.489 188 K HA -0.042 4.256 4.320 -0.036 0.000 0.278 188 K C -0.559 176.234 176.600 0.322 0.000 1.000 188 K CA 0.081 56.517 56.287 0.248 0.000 1.012 188 K CB 0.117 32.718 32.500 0.169 0.000 0.903 188 K HN -0.231 nan 8.250 nan 0.000 0.485 189 N N 3.989 122.767 118.700 0.131 0.000 2.408 189 N HA 0.354 5.073 4.740 -0.036 0.000 0.257 189 N C -1.012 174.460 175.510 -0.063 0.000 1.064 189 N CA -0.185 52.929 53.050 0.106 0.000 0.952 189 N CB 0.390 38.894 38.487 0.027 0.000 1.093 189 N HN 0.399 nan 8.380 nan 0.000 0.490 190 L N 1.227 122.418 121.223 -0.052 0.000 2.403 190 L HA 0.510 4.828 4.340 -0.036 0.000 0.253 190 L C -0.515 176.270 176.870 -0.142 0.000 1.045 190 L CA -1.120 53.528 54.840 -0.319 0.000 0.845 190 L CB 1.048 42.684 42.059 -0.705 0.000 1.447 190 L HN 0.380 nan 8.230 nan 0.000 0.411 191 Y N -0.148 120.012 120.300 -0.233 0.000 2.330 191 Y HA 0.206 4.737 4.550 -0.033 0.000 0.341 191 Y C -0.106 175.830 175.900 0.060 0.000 1.278 191 Y CA 0.350 58.282 58.100 -0.280 0.000 1.453 191 Y CB 0.638 38.572 38.460 -0.877 0.000 1.342 191 Y HN 0.581 nan 8.280 nan 0.000 0.590 192 W N 0.176 121.633 121.300 0.262 0.000 3.047 192 W HA 0.809 5.449 4.660 -0.033 0.000 0.341 192 W C -2.469 174.242 176.519 0.320 0.000 1.225 192 W CA -1.459 56.090 57.345 0.341 0.000 1.150 192 W CB 0.597 30.239 29.460 0.302 0.000 1.470 192 W HN 0.194 nan 8.180 nan 0.000 0.578 193 I N 2.639 123.532 120.570 0.538 0.000 2.466 193 I HA 0.409 4.557 4.170 -0.036 0.000 0.289 193 I C -0.762 175.646 176.117 0.485 0.000 1.026 193 I CA -0.631 60.889 61.300 0.367 0.000 1.078 193 I CB 1.542 39.720 38.000 0.297 0.000 1.249 193 I HN 0.502 nan 8.210 nan 0.000 0.429 194 c N 4.767 123.638 118.600 0.453 0.000 2.391 194 c HA 0.739 5.287 4.570 -0.036 0.000 0.339 194 c C -0.146 174.157 174.090 0.355 0.000 1.205 194 c CA -0.495 56.084 56.329 0.417 0.000 1.937 194 c CB 1.019 43.791 42.510 0.437 0.000 2.341 194 c HN 0.870 nan 8.230 nan 0.000 0.516 195 N N 0.909 119.767 118.700 0.263 0.000 2.610 195 N HA 0.692 5.410 4.740 -0.036 0.000 0.264 195 N C -1.744 173.813 175.510 0.078 0.000 1.348 195 N CA -0.795 52.283 53.050 0.046 0.000 0.819 195 N CB 1.347 39.525 38.487 -0.516 0.000 1.521 195 N HN 0.849 nan 8.380 nan 0.000 0.497 196 K N -1.661 118.734 120.400 -0.008 0.000 2.575 196 K HA 0.583 4.881 4.320 -0.036 0.000 0.279 196 K C -3.245 173.327 176.600 -0.046 0.000 0.969 196 K CA -1.439 54.839 56.287 -0.016 0.000 0.868 196 K CB 2.448 34.934 32.500 -0.023 0.000 1.457 196 K HN 0.353 nan 8.250 nan 0.000 0.426 197 P HA -0.045 nan 4.420 nan 0.000 0.277 197 P C 0.109 177.473 177.300 0.107 0.000 1.276 197 P CA 0.246 63.353 63.100 0.012 0.000 0.788 197 P CB 0.379 32.089 31.700 0.017 0.000 1.114 198 Y N -1.723 118.536 120.300 -0.069 0.000 2.734 198 Y HA -0.419 4.109 4.550 -0.036 0.000 0.481 198 Y C 0.290 176.153 175.900 -0.061 0.000 1.145 198 Y CA 4.008 62.069 58.100 -0.064 0.000 2.851 198 Y CB -1.901 36.518 38.460 -0.069 0.000 1.011 198 Y HN 0.928 nan 8.280 nan 0.000 0.572 199 K N 0.000 120.488 120.400 0.147 0.000 2.780 199 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 199 K CA 0.000 nan 56.287 nan 0.000 0.838 199 K CB 0.000 nan 32.500 nan 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543