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 3hup_1_B DATA FIRST_RESID 82 DATA SEQUENCE VSScSEDWVG YQRKcYFIST VKRSWTSAQN AcSEHGATLA VIDSEKDMNF DATA SEQUENCE LKRYAGREEH WVGLKKEPGH PWKWSNGKEF NNWFNVTGSD KcVFLKNTEV DATA SEQUENCE SSMEcEKNLY WIcNKPYK 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 82 V HA 0.000 nan 4.120 nan 0.000 0.244 82 V C 0.000 176.061 176.094 -0.055 0.000 1.182 82 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 82 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 83 S N 1.288 116.944 115.700 -0.074 0.000 2.566 83 S HA 0.498 4.965 4.470 -0.003 0.000 0.298 83 S C 1.074 175.585 174.600 -0.149 0.000 1.083 83 S CA 0.011 58.149 58.200 -0.104 0.000 0.978 83 S CB 1.968 65.109 63.200 -0.098 0.000 1.073 83 S HN 1.143 nan 8.310 nan 0.000 0.491 84 S N 0.071 115.633 115.700 -0.229 0.000 2.402 84 S HA 0.004 4.472 4.470 -0.003 0.000 0.229 84 S C 0.660 175.059 174.600 -0.334 0.000 1.021 84 S CA 0.359 58.360 58.200 -0.331 0.000 0.974 84 S CB -0.434 62.341 63.200 -0.710 0.000 0.800 84 S HN 0.671 nan 8.310 nan 0.000 0.484 85 c N 0.792 119.207 118.600 -0.308 0.000 2.994 85 c HA 0.763 5.331 4.570 -0.003 0.000 0.304 85 c C 0.381 174.378 174.090 -0.156 0.000 1.273 85 c CA -1.080 55.117 56.329 -0.220 0.000 1.537 85 c CB 1.526 43.961 42.510 -0.124 0.000 2.001 85 c HN 0.542 nan 8.230 nan 0.000 0.471 86 S N 0.399 115.983 115.700 -0.193 0.000 2.558 86 S HA -0.003 4.465 4.470 -0.003 0.000 0.288 86 S C 0.982 175.627 174.600 0.075 0.000 1.318 86 S CA 0.332 58.484 58.200 -0.079 0.000 1.056 86 S CB 0.294 63.415 63.200 -0.132 0.000 0.853 86 S HN 0.768 nan 8.310 nan 0.000 0.505 87 E N 2.005 122.246 120.200 0.069 0.000 2.333 87 E HA -0.106 4.242 4.350 -0.003 0.000 0.198 87 E C 0.595 177.281 176.600 0.142 0.000 1.007 87 E CA 0.879 57.330 56.400 0.084 0.000 0.845 87 E CB 0.083 29.814 29.700 0.052 0.000 0.766 87 E HN 0.628 nan 8.360 nan 0.000 0.507 88 D N -1.060 119.478 120.400 0.230 0.000 2.360 88 D HA 0.002 4.639 4.640 -0.003 0.000 0.210 88 D C -0.114 176.403 176.300 0.361 0.000 1.047 88 D CA 0.222 54.382 54.000 0.266 0.000 0.854 88 D CB 0.242 41.203 40.800 0.268 0.000 0.936 88 D HN 0.063 nan 8.370 nan 0.000 0.514 89 W N 0.651 122.010 121.300 0.098 0.000 2.390 89 W HA 0.404 5.061 4.660 -0.005 0.000 0.362 89 W C 0.056 176.632 176.519 0.094 0.000 1.206 89 W CA -0.710 56.714 57.345 0.131 0.000 1.355 89 W CB 0.625 30.175 29.460 0.151 0.000 1.278 89 W HN -0.475 nan 8.180 nan 0.000 0.653 90 V N 1.960 122.078 119.914 0.340 0.000 2.384 90 V HA 0.611 4.729 4.120 -0.003 0.000 0.287 90 V C 0.342 176.669 176.094 0.387 0.000 1.020 90 V CA -0.972 61.473 62.300 0.242 0.000 0.850 90 V CB 0.765 32.629 31.823 0.068 0.000 0.987 90 V HN 0.629 nan 8.190 nan 0.000 0.436 91 G N 3.790 112.773 108.800 0.304 0.000 2.319 91 G HA2 0.522 4.480 3.960 -0.003 0.000 0.308 91 G HA3 0.522 4.480 3.960 -0.003 0.000 0.308 91 G C -1.370 173.781 174.900 0.418 0.000 1.117 91 G CA -0.231 45.127 45.100 0.429 0.000 0.903 91 G HN 0.685 nan 8.290 nan 0.000 0.436 92 Y N 2.284 122.744 120.300 0.267 0.000 2.362 92 Y HA 0.307 4.854 4.550 -0.004 0.000 0.326 92 Y C 0.189 176.048 175.900 -0.069 0.000 1.083 92 Y CA -0.821 57.237 58.100 -0.070 0.000 1.073 92 Y CB 1.612 39.723 38.460 -0.582 0.000 1.211 92 Y HN 0.579 nan 8.280 nan 0.000 0.433 93 Q N 6.075 125.484 119.800 -0.653 0.000 2.435 93 Q HA -0.267 4.071 4.340 -0.003 0.000 0.312 93 Q C 0.022 175.691 176.000 -0.552 0.000 1.333 93 Q CA 1.259 56.666 55.803 -0.659 0.000 0.883 93 Q CB -0.903 27.298 28.738 -0.894 0.000 1.170 93 Q HN 0.921 nan 8.270 nan 0.000 0.443 94 R N -2.976 116.960 120.500 -0.940 0.000 3.963 94 R HA -0.163 4.175 4.340 -0.003 0.000 0.394 94 R C -0.183 175.622 176.300 -0.825 0.000 1.131 94 R CA 1.540 56.823 56.100 -1.362 0.000 1.059 94 R CB -1.745 28.178 30.300 -0.628 0.000 1.614 94 R HN 0.541 nan 8.270 nan 0.000 0.546 95 K N -0.207 119.967 120.400 -0.378 0.000 2.318 95 K HA 0.533 4.851 4.320 -0.003 0.000 0.249 95 K C -0.326 176.423 176.600 0.249 0.000 0.942 95 K CA -0.577 55.681 56.287 -0.048 0.000 0.808 95 K CB 2.357 34.728 32.500 -0.214 0.000 1.189 95 K HN 0.003 nan 8.250 nan 0.000 0.428 96 c N 2.316 121.052 118.600 0.228 0.000 2.330 96 c HA 0.451 5.019 4.570 -0.003 0.000 0.344 96 c C -0.642 173.678 174.090 0.384 0.000 1.273 96 c CA -0.852 55.711 56.329 0.391 0.000 1.879 96 c CB -1.010 41.676 42.510 0.293 0.000 2.376 96 c HN 0.617 nan 8.230 nan 0.000 0.534 97 Y N 1.412 122.020 120.300 0.514 0.000 2.377 97 Y HA 0.572 5.120 4.550 -0.003 0.000 0.339 97 Y C -0.205 175.674 175.900 -0.034 0.000 1.011 97 Y CA -0.756 57.517 58.100 0.288 0.000 1.093 97 Y CB 1.123 39.683 38.460 0.167 0.000 1.201 97 Y HN 0.669 nan 8.280 nan 0.000 0.455 98 F N 4.309 123.975 119.950 -0.473 0.000 2.467 98 F HA 0.712 5.237 4.527 -0.003 0.000 0.336 98 F C -1.471 174.072 175.800 -0.427 0.000 1.123 98 F CA -1.240 56.191 58.000 -0.948 0.000 0.964 98 F CB 0.617 38.578 39.000 -1.731 0.000 1.136 98 F HN 0.293 nan 8.300 nan 0.000 0.447 99 I N 5.340 125.295 120.570 -1.025 0.000 2.362 99 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 99 I C 0.026 175.486 176.117 -1.095 0.000 0.994 99 I CA -0.372 60.505 61.300 -0.706 0.000 1.158 99 I CB 1.683 39.503 38.000 -0.299 0.000 1.315 99 I HN 0.632 nan 8.210 nan 0.000 0.451 100 S N 2.657 117.777 115.700 -0.967 0.000 2.600 100 S HA 0.277 4.745 4.470 -0.003 0.000 0.265 100 S C 0.957 175.227 174.600 -0.550 0.000 1.325 100 S CA 0.207 57.806 58.200 -1.002 0.000 1.002 100 S CB 0.961 63.014 63.200 -1.912 0.000 0.921 100 S HN 0.779 nan 8.310 nan 0.000 0.554 101 T N -2.240 112.118 114.554 -0.327 0.000 3.044 101 T HA 0.359 4.707 4.350 -0.003 0.000 0.260 101 T C 0.426 175.199 174.700 0.122 0.000 1.019 101 T CA 0.243 62.266 62.100 -0.128 0.000 0.921 101 T CB -0.730 68.077 68.868 -0.103 0.000 1.053 101 T HN 1.193 nan 8.240 nan 0.000 0.533 102 V N -1.852 118.109 119.914 0.079 0.000 3.040 102 V HA 0.704 4.822 4.120 -0.003 0.000 0.312 102 V C -1.239 174.854 176.094 -0.001 0.000 1.115 102 V CA -1.603 60.757 62.300 0.100 0.000 0.998 102 V CB 2.167 34.077 31.823 0.146 0.000 1.042 102 V HN 0.097 nan 8.190 nan 0.000 0.433 103 K N 2.340 122.644 120.400 -0.161 0.000 2.156 103 K HA 0.762 5.080 4.320 -0.003 0.000 0.271 103 K C -0.627 176.076 176.600 0.171 0.000 0.995 103 K CA -0.589 55.597 56.287 -0.168 0.000 0.890 103 K CB 1.750 33.972 32.500 -0.464 0.000 1.073 103 K HN 0.708 nan 8.250 nan 0.000 0.454 104 R N 0.174 120.882 120.500 0.346 0.000 2.781 104 R HA 0.228 4.566 4.340 -0.003 0.000 0.269 104 R C -0.586 175.911 176.300 0.328 0.000 1.025 104 R CA -0.813 55.431 56.100 0.240 0.000 0.914 104 R CB 1.879 32.227 30.300 0.079 0.000 1.236 104 R HN 0.849 nan 8.270 nan 0.000 0.465 105 S N -0.730 115.079 115.700 0.182 0.000 2.589 105 S HA -0.009 4.459 4.470 -0.003 0.000 0.265 105 S C 0.797 175.355 174.600 -0.070 0.000 1.342 105 S CA -0.491 57.827 58.200 0.197 0.000 1.005 105 S CB 0.608 63.849 63.200 0.069 0.000 0.909 105 S HN 0.764 nan 8.310 nan 0.000 0.555 106 W N 1.814 122.713 121.300 -0.669 0.000 2.358 106 W HA -0.104 4.552 4.660 -0.007 0.000 0.303 106 W C 2.444 178.630 176.519 -0.554 0.000 1.208 106 W CA 2.099 58.768 57.345 -1.128 0.000 1.274 106 W CB -0.927 27.720 29.460 -1.355 0.000 1.138 106 W HN 0.769 nan 8.180 nan 0.000 0.515 107 T N -0.322 114.198 114.554 -0.057 0.000 2.777 107 T HA -0.192 4.156 4.350 -0.003 0.000 0.266 107 T C 1.901 176.454 174.700 -0.244 0.000 1.040 107 T CA 1.869 63.920 62.100 -0.081 0.000 1.141 107 T CB -0.587 68.289 68.868 0.015 0.000 0.868 107 T HN 0.070 nan 8.240 nan 0.000 0.444 108 S N 1.223 116.782 115.700 -0.235 0.000 2.368 108 S HA -0.035 4.433 4.470 -0.003 0.000 0.225 108 S C 2.542 176.843 174.600 -0.498 0.000 1.030 108 S CA 0.969 59.008 58.200 -0.269 0.000 0.999 108 S CB -0.491 62.599 63.200 -0.185 0.000 0.844 108 S HN 0.586 nan 8.310 nan 0.000 0.459 109 A N 1.145 123.515 122.820 -0.750 0.000 1.877 109 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 109 A C 2.102 179.156 177.584 -0.884 0.000 1.186 109 A CA 1.896 53.143 52.037 -1.317 0.000 0.620 109 A CB -0.815 17.423 19.000 -1.269 0.000 0.822 109 A HN 0.448 nan 8.150 nan 0.000 0.443 110 Q N 0.337 119.681 119.800 -0.760 0.000 2.061 110 Q HA -0.238 4.100 4.340 -0.003 0.000 0.204 110 Q C 1.901 177.706 176.000 -0.325 0.000 0.984 110 Q CA 2.362 57.817 55.803 -0.579 0.000 0.846 110 Q CB -0.468 27.842 28.738 -0.714 0.000 0.902 110 Q HN 0.747 nan 8.270 nan 0.000 0.421 111 N N -0.641 117.887 118.700 -0.287 0.000 2.166 111 N HA -0.152 4.586 4.740 -0.003 0.000 0.186 111 N C 1.439 176.867 175.510 -0.136 0.000 1.019 111 N CA 1.699 54.645 53.050 -0.174 0.000 0.856 111 N CB -0.422 37.979 38.487 -0.144 0.000 0.993 111 N HN 0.350 nan 8.380 nan 0.000 0.426 112 A N -0.072 122.642 122.820 -0.177 0.000 1.877 112 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 112 A C 2.639 180.283 177.584 0.099 0.000 1.186 112 A CA 1.521 53.541 52.037 -0.028 0.000 0.620 112 A CB -1.186 17.799 19.000 -0.025 0.000 0.822 112 A HN 0.581 nan 8.150 nan 0.000 0.443 113 c N -0.546 118.083 118.600 0.048 0.000 2.429 113 c HA -0.064 4.504 4.570 -0.003 0.000 0.277 113 c C 3.217 177.386 174.090 0.131 0.000 1.262 113 c CA 1.281 57.711 56.329 0.167 0.000 1.733 113 c CB -1.304 41.278 42.510 0.121 0.000 2.010 113 c HN 0.619 nan 8.230 nan 0.000 0.483 114 S N 0.653 116.364 115.700 0.018 0.000 2.399 114 S HA -0.188 4.280 4.470 -0.003 0.000 0.231 114 S C 1.522 176.093 174.600 -0.047 0.000 1.022 114 S CA 1.260 59.456 58.200 -0.008 0.000 0.983 114 S CB -0.438 62.737 63.200 -0.042 0.000 0.803 114 S HN 0.704 nan 8.310 nan 0.000 0.480 115 E N 0.146 120.281 120.200 -0.108 0.000 2.409 115 E HA -0.068 4.280 4.350 -0.003 0.000 0.198 115 E C 0.404 176.688 176.600 -0.527 0.000 1.024 115 E CA 0.631 56.853 56.400 -0.296 0.000 0.861 115 E CB 0.058 29.552 29.700 -0.344 0.000 0.788 115 E HN 0.575 nan 8.360 nan 0.000 0.521 116 H N -1.198 117.899 119.070 0.044 0.000 2.575 116 H HA 0.227 4.782 4.556 -0.002 0.000 0.256 116 H C 0.802 176.135 175.328 0.008 0.000 1.162 116 H CA 0.393 56.469 56.048 0.048 0.000 0.969 116 H CB 0.996 30.870 29.762 0.186 0.000 1.796 116 H HN 0.228 nan 8.280 nan 0.000 0.607 117 G N 1.150 109.982 108.800 0.055 0.000 2.160 117 G HA2 -0.196 3.761 3.960 -0.003 0.000 0.251 117 G HA3 -0.196 3.761 3.960 -0.003 0.000 0.251 117 G C 0.265 175.204 174.900 0.066 0.000 1.008 117 G CA 0.434 45.547 45.100 0.023 0.000 0.724 117 G HN 0.734 nan 8.290 nan 0.000 0.514 118 A N -1.335 121.570 122.820 0.142 0.000 2.437 118 A HA 1.064 5.382 4.320 -0.003 0.000 0.292 118 A C 0.254 177.922 177.584 0.140 0.000 1.173 118 A CA 0.527 52.680 52.037 0.194 0.000 0.785 118 A CB 1.492 20.739 19.000 0.412 0.000 1.351 118 A HN 1.789 nan 8.150 nan 0.000 0.431 119 T N -1.743 112.894 114.554 0.139 0.000 2.907 119 T HA 0.667 5.015 4.350 -0.003 0.000 0.290 119 T C -0.160 174.615 174.700 0.124 0.000 1.066 119 T CA -0.712 61.445 62.100 0.095 0.000 1.012 119 T CB 0.393 69.319 68.868 0.097 0.000 1.184 119 T HN 0.578 nan 8.240 nan 0.000 0.522 120 L N 1.459 122.711 121.223 0.050 0.000 2.529 120 L HA 0.365 4.703 4.340 -0.003 0.000 0.287 120 L C 1.304 178.321 176.870 0.245 0.000 1.241 120 L CA -0.485 54.428 54.840 0.121 0.000 0.857 120 L CB 0.046 42.061 42.059 -0.074 0.000 1.113 120 L HN 1.018 nan 8.230 nan 0.000 0.504 121 A N 3.847 126.857 122.820 0.316 0.000 2.546 121 A HA 0.317 4.635 4.320 -0.003 0.000 0.243 121 A C -0.177 177.580 177.584 0.289 0.000 1.063 121 A CA -0.247 51.972 52.037 0.305 0.000 0.757 121 A CB -0.051 19.184 19.000 0.392 0.000 0.991 121 A HN 0.415 nan 8.150 nan 0.000 0.503 122 V N 4.458 124.426 119.914 0.090 0.000 2.439 122 V HA 0.344 4.462 4.120 -0.003 0.000 0.282 122 V C 0.106 176.002 176.094 -0.331 0.000 1.039 122 V CA -0.148 61.964 62.300 -0.314 0.000 0.913 122 V CB 1.264 32.873 31.823 -0.357 0.000 0.983 122 V HN 0.676 nan 8.190 nan 0.000 0.460 123 I N 3.828 124.027 120.570 -0.619 0.000 2.355 123 I HA 0.404 4.571 4.170 -0.003 0.000 0.288 123 I C 0.289 176.530 176.117 0.207 0.000 0.999 123 I CA -0.252 61.074 61.300 0.044 0.000 1.163 123 I CB 1.600 39.801 38.000 0.335 0.000 1.316 123 I HN 0.552 nan 8.210 nan 0.000 0.454 124 D N 2.969 123.474 120.400 0.175 0.000 2.392 124 D HA 0.069 4.707 4.640 -0.003 0.000 0.206 124 D C 0.549 176.828 176.300 -0.034 0.000 1.046 124 D CA 0.677 54.726 54.000 0.082 0.000 0.865 124 D CB 0.784 41.567 40.800 -0.028 0.000 0.969 124 D HN 0.608 nan 8.370 nan 0.000 0.509 125 S N -0.932 114.805 115.700 0.062 0.000 2.625 125 S HA 0.279 4.747 4.470 -0.003 0.000 0.271 125 S C 0.722 175.406 174.600 0.140 0.000 1.161 125 S CA -0.661 57.468 58.200 -0.118 0.000 0.820 125 S CB 2.717 65.881 63.200 -0.061 0.000 1.137 125 S HN -0.320 nan 8.310 nan 0.000 0.470 126 E N 1.159 121.406 120.200 0.079 0.000 2.085 126 E HA -0.127 4.221 4.350 -0.003 0.000 0.194 126 E C 1.586 178.314 176.600 0.215 0.000 0.994 126 E CA 1.409 57.951 56.400 0.236 0.000 0.801 126 E CB -0.312 29.482 29.700 0.157 0.000 0.743 126 E HN 0.652 nan 8.360 nan 0.000 0.453 127 K N 0.395 120.899 120.400 0.173 0.000 2.009 127 K HA -0.178 4.140 4.320 -0.003 0.000 0.210 127 K C 1.871 178.698 176.600 0.378 0.000 1.049 127 K CA 1.634 58.065 56.287 0.239 0.000 0.929 127 K CB -0.109 32.493 32.500 0.170 0.000 0.714 127 K HN 0.032 nan 8.250 nan 0.000 0.440 128 D N 0.483 121.119 120.400 0.392 0.000 2.106 128 D HA -0.208 4.430 4.640 -0.003 0.000 0.191 128 D C 1.791 178.273 176.300 0.304 0.000 0.997 128 D CA 1.350 55.636 54.000 0.477 0.000 0.834 128 D CB -0.174 40.866 40.800 0.400 0.000 0.956 128 D HN 0.077 nan 8.370 nan 0.000 0.448 129 M N 1.102 120.863 119.600 0.268 0.000 2.065 129 M HA -0.190 4.288 4.480 -0.003 0.000 0.259 129 M C 1.606 177.937 176.300 0.052 0.000 1.069 129 M CA 1.621 56.997 55.300 0.127 0.000 1.110 129 M CB -0.631 32.050 32.600 0.135 0.000 1.328 129 M HN -0.039 nan 8.290 nan 0.000 0.405 130 N N -0.229 118.532 118.700 0.102 0.000 2.104 130 N HA -0.248 4.490 4.740 -0.003 0.000 0.190 130 N C 1.652 177.170 175.510 0.013 0.000 1.024 130 N CA 2.149 55.234 53.050 0.059 0.000 0.853 130 N CB -0.705 37.842 38.487 0.100 0.000 1.008 130 N HN 0.505 nan 8.380 nan 0.000 0.424 131 F N 0.818 120.671 119.950 -0.160 0.000 2.102 131 F HA 0.004 4.528 4.527 -0.004 0.000 0.298 131 F C 1.927 177.542 175.800 -0.309 0.000 1.105 131 F CA 1.274 59.063 58.000 -0.351 0.000 1.239 131 F CB -0.481 38.008 39.000 -0.852 0.000 0.991 131 F HN 0.090 nan 8.300 nan 0.000 0.474 132 L N 0.251 121.186 121.223 -0.479 0.000 2.017 132 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 132 L C 2.531 179.186 176.870 -0.358 0.000 1.073 132 L CA 1.715 56.246 54.840 -0.516 0.000 0.745 132 L CB -0.773 41.166 42.059 -0.200 0.000 0.894 132 L HN 0.108 nan 8.230 nan 0.000 0.432 133 K N -0.261 120.005 120.400 -0.223 0.000 2.032 133 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 133 K C 2.264 178.751 176.600 -0.188 0.000 1.048 133 K CA 1.417 57.605 56.287 -0.164 0.000 0.927 133 K CB -0.211 32.224 32.500 -0.109 0.000 0.712 133 K HN 0.169 nan 8.250 nan 0.000 0.441 134 R N 0.018 120.397 120.500 -0.201 0.000 2.073 134 R HA -0.191 4.147 4.340 -0.003 0.000 0.234 134 R C 2.275 178.425 176.300 -0.249 0.000 1.134 134 R CA 1.596 57.586 56.100 -0.183 0.000 0.952 134 R CB -0.373 29.848 30.300 -0.132 0.000 0.850 134 R HN 0.232 nan 8.270 nan 0.000 0.433 135 Y N 0.518 120.511 120.300 -0.512 0.000 2.181 135 Y HA -0.186 4.361 4.550 -0.004 0.000 0.288 135 Y C 2.158 177.756 175.900 -0.503 0.000 1.146 135 Y CA 1.607 59.374 58.100 -0.556 0.000 1.164 135 Y CB -0.270 37.672 38.460 -0.862 0.000 0.982 135 Y HN 0.244 nan 8.280 nan 0.000 0.515 136 A N 0.057 122.624 122.820 -0.422 0.000 1.917 136 A HA 0.091 4.409 4.320 -0.003 0.000 0.219 136 A C 1.921 179.305 177.584 -0.333 0.000 1.182 136 A CA 1.829 53.524 52.037 -0.570 0.000 0.633 136 A CB -1.580 17.173 19.000 -0.411 0.000 0.819 136 A HN 0.845 nan 8.150 nan 0.000 0.448 137 G N -1.548 107.104 108.800 -0.248 0.000 2.539 137 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.256 137 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.256 137 G C 0.663 175.513 174.900 -0.085 0.000 1.233 137 G CA 0.420 45.414 45.100 -0.176 0.000 0.936 137 G HN 0.567 nan 8.290 nan 0.000 0.571 138 R N 0.963 121.420 120.500 -0.071 0.000 2.235 138 R HA 0.074 4.412 4.340 -0.003 0.000 0.213 138 R C 0.532 176.831 176.300 -0.001 0.000 1.059 138 R CA 0.992 57.072 56.100 -0.034 0.000 0.997 138 R CB -0.062 30.211 30.300 -0.045 0.000 0.884 138 R HN 0.494 nan 8.270 nan 0.000 0.462 139 E N 1.667 121.884 120.200 0.027 0.000 2.249 139 E HA 0.086 4.434 4.350 -0.003 0.000 0.280 139 E C -0.644 176.043 176.600 0.146 0.000 1.016 139 E CA -0.315 56.124 56.400 0.064 0.000 0.830 139 E CB 1.379 31.125 29.700 0.077 0.000 1.081 139 E HN 0.047 nan 8.360 nan 0.000 0.395 140 E N 1.586 121.763 120.200 -0.037 0.000 2.376 140 E HA 0.086 4.434 4.350 -0.003 0.000 0.266 140 E C -0.857 175.683 176.600 -0.099 0.000 1.009 140 E CA 0.525 56.856 56.400 -0.115 0.000 0.902 140 E CB 0.240 29.498 29.700 -0.737 0.000 0.972 140 E HN 0.238 nan 8.360 nan 0.000 0.439 141 H N 1.353 120.459 119.070 0.059 0.000 2.609 141 H HA 0.261 4.815 4.556 -0.003 0.000 0.344 141 H C -0.867 174.650 175.328 0.314 0.000 1.040 141 H CA -0.781 55.352 56.048 0.142 0.000 1.216 141 H CB 0.515 30.368 29.762 0.151 0.000 1.529 141 H HN 0.526 nan 8.280 nan 0.000 0.519 142 W N 3.863 125.443 121.300 0.466 0.000 2.257 142 W HA 0.293 4.954 4.660 0.000 0.000 0.337 142 W C 0.312 177.104 176.519 0.454 0.000 1.321 142 W CA -0.296 57.346 57.345 0.495 0.000 1.267 142 W CB 0.429 30.133 29.460 0.406 0.000 1.187 142 W HN 0.388 nan 8.180 nan 0.000 0.565 143 V N 0.351 120.723 119.914 0.763 0.000 3.164 143 V HA 0.823 4.941 4.120 -0.003 0.000 0.313 143 V C 0.379 176.848 176.094 0.626 0.000 1.188 143 V CA -1.011 61.638 62.300 0.582 0.000 1.058 143 V CB 1.267 33.385 31.823 0.490 0.000 1.110 143 V HN 0.656 nan 8.190 nan 0.000 0.453 144 G N 0.704 109.855 108.800 0.584 0.000 3.581 144 G HA2 0.490 4.448 3.960 -0.003 0.000 0.255 144 G HA3 0.490 4.448 3.960 -0.003 0.000 0.255 144 G C -0.721 174.589 174.900 0.682 0.000 1.121 144 G CA 0.180 45.641 45.100 0.601 0.000 1.739 144 G HN 0.659 nan 8.290 nan 0.000 0.646 145 L N -0.015 121.536 121.223 0.546 0.000 2.436 145 L HA 0.737 5.074 4.340 -0.003 0.000 0.268 145 L C -0.768 176.158 176.870 0.093 0.000 0.974 145 L CA -1.010 53.915 54.840 0.142 0.000 0.826 145 L CB 2.276 44.173 42.059 -0.270 0.000 1.291 145 L HN 0.104 nan 8.230 nan 0.000 0.406 146 K N 3.236 123.599 120.400 -0.061 0.000 2.525 146 K HA 0.569 4.887 4.320 -0.003 0.000 0.254 146 K C -1.678 174.688 176.600 -0.390 0.000 0.934 146 K CA -0.841 55.231 56.287 -0.360 0.000 0.802 146 K CB 1.810 33.888 32.500 -0.704 0.000 1.295 146 K HN 0.433 nan 8.250 nan 0.000 0.433 147 K N 2.892 122.940 120.400 -0.586 0.000 2.450 147 K HA 0.242 4.560 4.320 -0.003 0.000 0.257 147 K C -1.167 175.123 176.600 -0.516 0.000 0.953 147 K CA -0.425 55.373 56.287 -0.815 0.000 0.844 147 K CB 1.309 32.848 32.500 -1.602 0.000 1.103 147 K HN 0.395 nan 8.250 nan 0.000 0.429 148 E N 5.155 125.135 120.200 -0.368 0.000 2.200 148 E HA 0.256 4.604 4.350 -0.003 0.000 0.283 148 E C -2.325 174.197 176.600 -0.131 0.000 1.015 148 E CA -2.396 53.879 56.400 -0.210 0.000 0.819 148 E CB 0.945 30.547 29.700 -0.164 0.000 1.081 148 E HN 0.460 nan 8.360 nan 0.000 0.397 149 P HA -0.017 nan 4.420 nan 0.000 0.262 149 P C 0.812 178.075 177.300 -0.061 0.000 1.182 149 P CA 0.961 63.999 63.100 -0.103 0.000 0.761 149 P CB 0.466 32.115 31.700 -0.084 0.000 0.795 150 G N 1.451 110.178 108.800 -0.123 0.000 2.234 150 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.235 150 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.235 150 G C 0.115 174.779 174.900 -0.393 0.000 0.997 150 G CA -0.356 44.604 45.100 -0.233 0.000 0.623 150 G HN 0.657 nan 8.290 nan 0.000 0.514 151 H N 0.931 119.926 119.070 -0.124 0.000 2.621 151 H HA 0.465 5.019 4.556 -0.003 0.000 0.360 151 H C -2.383 172.864 175.328 -0.134 0.000 1.163 151 H CA -1.428 54.555 56.048 -0.109 0.000 1.194 151 H CB 2.029 31.723 29.762 -0.112 0.000 1.649 151 H HN 0.113 nan 8.280 nan 0.000 0.532 152 P HA -0.072 nan 4.420 nan 0.000 0.271 152 P C -0.352 176.965 177.300 0.027 0.000 1.233 152 P CA -0.244 62.892 63.100 0.059 0.000 0.789 152 P CB 0.591 32.356 31.700 0.108 0.000 0.951 153 W N 1.479 122.785 121.300 0.008 0.000 2.223 153 W HA 0.187 4.847 4.660 -0.001 0.000 0.334 153 W C 0.799 177.319 176.519 0.002 0.000 1.334 153 W CA 0.570 57.914 57.345 -0.002 0.000 1.246 153 W CB 0.186 29.692 29.460 0.076 0.000 1.184 153 W HN 0.145 nan 8.180 nan 0.000 0.563 154 K N 2.675 123.174 120.400 0.165 0.000 2.443 154 K HA 0.253 4.571 4.320 -0.003 0.000 0.252 154 K C -0.950 175.712 176.600 0.104 0.000 0.933 154 K CA -0.880 55.492 56.287 0.142 0.000 0.792 154 K CB 1.475 34.046 32.500 0.117 0.000 1.185 154 K HN 0.378 nan 8.250 nan 0.000 0.425 155 W N 0.882 122.332 121.300 0.250 0.000 2.126 155 W HA 0.016 4.673 4.660 -0.005 0.000 0.346 155 W C 1.390 178.032 176.519 0.206 0.000 1.279 155 W CA -0.104 57.374 57.345 0.222 0.000 1.259 155 W CB 0.645 30.235 29.460 0.218 0.000 1.133 155 W HN 0.581 nan 8.180 nan 0.000 0.592 156 S N 1.116 117.140 115.700 0.541 0.000 2.507 156 S HA -0.194 4.274 4.470 -0.003 0.000 0.235 156 S C 1.257 176.010 174.600 0.254 0.000 0.988 156 S CA 1.210 59.624 58.200 0.357 0.000 0.944 156 S CB -0.446 62.934 63.200 0.301 0.000 0.762 156 S HN 0.536 nan 8.310 nan 0.000 0.526 157 N N 0.368 119.231 118.700 0.271 0.000 2.270 157 N HA 0.206 4.944 4.740 -0.003 0.000 0.198 157 N C 0.977 176.597 175.510 0.183 0.000 1.117 157 N CA 0.686 53.845 53.050 0.182 0.000 0.845 157 N CB -0.130 38.439 38.487 0.136 0.000 0.980 157 N HN 0.294 nan 8.380 nan 0.000 0.486 158 G N 0.136 109.072 108.800 0.227 0.000 2.199 158 G HA2 -0.336 3.621 3.960 -0.003 0.000 0.254 158 G HA3 -0.336 3.621 3.960 -0.003 0.000 0.254 158 G C -0.075 174.962 174.900 0.229 0.000 0.982 158 G CA 0.223 45.438 45.100 0.193 0.000 0.632 158 G HN 0.603 nan 8.290 nan 0.000 0.529 159 K N 2.022 122.605 120.400 0.305 0.000 2.379 159 K HA 0.300 4.617 4.320 -0.003 0.000 0.284 159 K C 0.981 177.850 176.600 0.447 0.000 1.044 159 K CA -0.046 56.450 56.287 0.349 0.000 0.974 159 K CB 0.163 32.877 32.500 0.357 0.000 0.962 159 K HN 0.602 nan 8.250 nan 0.000 0.474 160 E N 3.491 123.892 120.200 0.335 0.000 2.413 160 E HA -0.044 4.304 4.350 -0.003 0.000 0.263 160 E C -0.516 176.345 176.600 0.436 0.000 1.015 160 E CA -0.260 56.327 56.400 0.311 0.000 0.916 160 E CB 0.318 30.144 29.700 0.209 0.000 0.947 160 E HN 0.322 nan 8.360 nan 0.000 0.440 161 F N 3.755 123.787 119.950 0.137 0.000 2.408 161 F HA 0.187 4.711 4.527 -0.004 0.000 0.344 161 F C 0.588 176.400 175.800 0.020 0.000 1.112 161 F CA -1.581 56.438 58.000 0.032 0.000 1.096 161 F CB 0.917 39.622 39.000 -0.492 0.000 1.129 161 F HN 0.485 nan 8.300 nan 0.000 0.486 162 N N 4.488 122.926 118.700 -0.437 0.000 2.279 162 N HA -0.008 4.730 4.740 -0.003 0.000 0.226 162 N C -0.626 174.391 175.510 -0.820 0.000 1.126 162 N CA 0.085 52.873 53.050 -0.436 0.000 0.846 162 N CB -0.692 37.746 38.487 -0.081 0.000 1.050 162 N HN 0.748 nan 8.380 nan 0.000 0.502 163 N N 0.999 118.486 118.700 -2.020 0.000 2.735 163 N HA -0.145 4.593 4.740 -0.003 0.000 0.248 163 N C 0.370 175.410 175.510 -0.783 0.000 1.083 163 N CA 0.892 52.975 53.050 -1.611 0.000 0.703 163 N CB -1.531 36.433 38.487 -0.871 0.000 1.005 163 N HN 0.717 nan 8.380 nan 0.000 0.550 164 W N 0.069 120.999 121.300 -0.616 0.000 2.699 164 W HA 0.061 4.719 4.660 -0.004 0.000 0.249 164 W C 0.336 176.904 176.519 0.081 0.000 1.280 164 W CA -0.013 57.251 57.345 -0.135 0.000 1.345 164 W CB -0.691 28.796 29.460 0.045 0.000 1.128 164 W HN 0.126 nan 8.180 nan 0.000 0.642 165 F N 0.433 120.174 119.950 -0.349 0.000 2.593 165 F HA 0.524 5.049 4.527 -0.004 0.000 0.320 165 F C -0.265 175.414 175.800 -0.201 0.000 1.060 165 F CA -2.271 55.575 58.000 -0.257 0.000 0.940 165 F CB 0.367 39.099 39.000 -0.445 0.000 1.268 165 F HN -0.249 nan 8.300 nan 0.000 0.475 166 N N 0.950 119.692 118.700 0.070 0.000 2.518 166 N HA 0.431 5.168 4.740 -0.003 0.000 0.283 166 N C -1.655 173.876 175.510 0.036 0.000 1.119 166 N CA -0.245 52.790 53.050 -0.025 0.000 0.983 166 N CB 1.595 40.079 38.487 -0.005 0.000 1.139 166 N HN 0.561 nan 8.380 nan 0.000 0.465 167 V N 2.751 122.623 119.914 -0.069 0.000 2.378 167 V HA 0.181 4.298 4.120 -0.003 0.000 0.288 167 V C 0.615 176.707 176.094 -0.003 0.000 1.016 167 V CA -0.823 61.454 62.300 -0.038 0.000 0.840 167 V CB 1.042 32.813 31.823 -0.087 0.000 0.994 167 V HN 0.822 nan 8.190 nan 0.000 0.431 168 T N 2.057 116.601 114.554 -0.016 0.000 2.828 168 T HA 0.681 5.029 4.350 -0.003 0.000 0.290 168 T C 0.627 175.348 174.700 0.036 0.000 1.019 168 T CA 0.505 62.611 62.100 0.009 0.000 1.031 168 T CB 1.389 70.258 68.868 0.001 0.000 1.001 168 T HN 1.973 nan 8.240 nan 0.000 0.531 169 G N 0.745 109.578 108.800 0.054 0.000 2.725 169 G HA2 0.012 3.970 3.960 -0.003 0.000 0.220 169 G HA3 0.012 3.970 3.960 -0.003 0.000 0.220 169 G C 0.273 175.224 174.900 0.084 0.000 1.357 169 G CA 0.347 45.490 45.100 0.072 0.000 0.866 169 G HN 2.126 nan 8.290 nan 0.000 0.548 170 S N -1.111 114.635 115.700 0.077 0.000 3.053 170 S HA 0.367 4.835 4.470 -0.003 0.000 0.255 170 S C -0.152 174.468 174.600 0.033 0.000 0.976 170 S CA 0.538 58.773 58.200 0.059 0.000 1.159 170 S CB 0.561 63.784 63.200 0.038 0.000 1.110 170 S HN 0.706 nan 8.310 nan 0.000 0.633 171 D N 2.089 122.523 120.400 0.058 0.000 2.383 171 D HA 0.273 4.911 4.640 -0.003 0.000 0.248 171 D C 0.732 177.019 176.300 -0.022 0.000 1.170 171 D CA -0.270 53.752 54.000 0.036 0.000 0.977 171 D CB 1.022 41.884 40.800 0.103 0.000 1.120 171 D HN 0.170 nan 8.370 nan 0.000 0.481 172 K N -0.265 120.076 120.400 -0.097 0.000 2.167 172 K HA 0.046 4.364 4.320 -0.003 0.000 0.203 172 K C 0.497 176.921 176.600 -0.294 0.000 1.052 172 K CA 0.520 56.665 56.287 -0.237 0.000 0.956 172 K CB 0.179 32.505 32.500 -0.291 0.000 0.735 172 K HN 0.295 nan 8.250 nan 0.000 0.451 173 c N 1.580 120.046 118.600 -0.223 0.000 2.355 173 c HA 0.429 4.997 4.570 -0.003 0.000 0.332 173 c C 0.219 174.449 174.090 0.234 0.000 1.255 173 c CA -1.090 55.037 56.329 -0.338 0.000 1.792 173 c CB 1.094 43.131 42.510 -0.787 0.000 2.300 173 c HN 0.024 nan 8.230 nan 0.000 0.515 174 V N 4.286 124.383 119.914 0.305 0.000 2.481 174 V HA 0.599 4.717 4.120 -0.003 0.000 0.286 174 V C -0.174 176.327 176.094 0.678 0.000 1.042 174 V CA -0.186 62.349 62.300 0.392 0.000 0.928 174 V CB 0.889 32.861 31.823 0.248 0.000 0.986 174 V HN 0.798 nan 8.190 nan 0.000 0.462 175 F N 5.065 125.261 119.950 0.410 0.000 2.631 175 F HA 0.981 5.505 4.527 -0.004 0.000 0.328 175 F C -1.028 174.872 175.800 0.168 0.000 1.067 175 F CA -1.436 56.744 58.000 0.301 0.000 0.969 175 F CB 1.497 40.518 39.000 0.035 0.000 1.332 175 F HN 0.369 nan 8.300 nan 0.000 0.490 176 L N 0.458 121.902 121.223 0.369 0.000 2.341 176 L HA 0.914 5.252 4.340 -0.003 0.000 0.254 176 L C -1.103 175.942 176.870 0.292 0.000 1.040 176 L CA -1.183 53.762 54.840 0.175 0.000 0.837 176 L CB 1.913 43.984 42.059 0.019 0.000 1.425 176 L HN 1.008 nan 8.230 nan 0.000 0.414 177 K N -1.269 119.221 120.400 0.150 0.000 2.499 177 K HA 0.444 4.762 4.320 -0.003 0.000 0.284 177 K C -0.354 176.249 176.600 0.005 0.000 1.039 177 K CA -0.283 56.061 56.287 0.095 0.000 0.873 177 K CB 0.589 33.180 32.500 0.152 0.000 1.545 177 K HN 0.522 nan 8.250 nan 0.000 0.402 178 N N -0.394 118.290 118.700 -0.026 0.000 2.289 178 N HA -0.167 4.571 4.740 -0.003 0.000 0.184 178 N C 1.035 176.526 175.510 -0.031 0.000 1.016 178 N CA 2.095 55.114 53.050 -0.053 0.000 0.872 178 N CB -0.629 37.816 38.487 -0.071 0.000 0.973 178 N HN 0.760 nan 8.380 nan 0.000 0.433 179 T N -4.208 110.342 114.554 -0.006 0.000 3.044 179 T HA 0.207 4.555 4.350 -0.003 0.000 0.260 179 T C 0.043 174.746 174.700 0.004 0.000 1.019 179 T CA -0.463 61.637 62.100 -0.000 0.000 0.921 179 T CB -0.158 68.714 68.868 0.007 0.000 1.053 179 T HN 0.575 nan 8.240 nan 0.000 0.533 180 E N -0.206 119.997 120.200 0.006 0.000 2.407 180 E HA 0.601 4.949 4.350 -0.003 0.000 0.279 180 E C -2.036 174.511 176.600 -0.089 0.000 1.012 180 E CA -1.282 55.105 56.400 -0.022 0.000 0.800 180 E CB 1.805 31.512 29.700 0.012 0.000 1.276 180 E HN -0.032 nan 8.360 nan 0.000 0.452 181 V N 1.287 121.110 119.914 -0.152 0.000 2.443 181 V HA 0.646 4.764 4.120 -0.003 0.000 0.293 181 V C -0.535 175.378 176.094 -0.301 0.000 1.021 181 V CA -0.303 61.854 62.300 -0.239 0.000 0.848 181 V CB 1.034 32.743 31.823 -0.190 0.000 0.998 181 V HN 0.777 nan 8.190 nan 0.000 0.424 182 S N 3.124 118.438 115.700 -0.643 0.000 2.880 182 S HA 0.891 5.359 4.470 -0.003 0.000 0.308 182 S C -0.658 173.608 174.600 -0.557 0.000 1.195 182 S CA 0.112 57.966 58.200 -0.577 0.000 0.866 182 S CB 2.222 65.114 63.200 -0.513 0.000 1.254 182 S HN 1.069 nan 8.310 nan 0.000 0.571 183 S N 0.593 116.202 115.700 -0.151 0.000 2.595 183 S HA 0.850 5.318 4.470 -0.003 0.000 0.281 183 S C -0.839 174.005 174.600 0.408 0.000 1.117 183 S CA -0.692 57.610 58.200 0.171 0.000 0.873 183 S CB 1.628 64.924 63.200 0.160 0.000 1.108 183 S HN 0.897 nan 8.310 nan 0.000 0.477 184 M N 0.925 120.819 119.600 0.490 0.000 2.603 184 M HA 0.459 4.937 4.480 -0.003 0.000 0.275 184 M C -1.786 174.740 176.300 0.376 0.000 1.226 184 M CA -0.383 55.173 55.300 0.427 0.000 0.870 184 M CB 1.918 34.761 32.600 0.405 0.000 1.716 184 M HN 0.790 nan 8.290 nan 0.000 0.482 185 E N 0.984 121.336 120.200 0.253 0.000 2.608 185 E HA -0.027 4.321 4.350 -0.003 0.000 0.259 185 E C 0.546 177.305 176.600 0.265 0.000 0.951 185 E CA 0.309 56.818 56.400 0.181 0.000 0.945 185 E CB 0.210 29.986 29.700 0.126 0.000 0.916 185 E HN 0.631 nan 8.360 nan 0.000 0.477 186 c N 3.167 121.807 118.600 0.067 0.000 2.437 186 c HA -0.065 4.503 4.570 -0.003 0.000 0.283 186 c C 1.736 175.864 174.090 0.064 0.000 1.424 186 c CA 0.156 56.434 56.329 -0.086 0.000 1.782 186 c CB -0.536 41.825 42.510 -0.248 0.000 1.833 186 c HN 0.693 nan 8.230 nan 0.000 0.532 187 E N 0.925 121.197 120.200 0.119 0.000 2.435 187 E HA 0.043 4.391 4.350 -0.003 0.000 0.195 187 E C 0.665 177.385 176.600 0.200 0.000 1.029 187 E CA 0.459 56.933 56.400 0.123 0.000 0.865 187 E CB -0.133 29.607 29.700 0.067 0.000 0.833 187 E HN 0.547 nan 8.360 nan 0.000 0.510 188 K N 2.128 122.710 120.400 0.302 0.000 2.436 188 K HA 0.076 4.394 4.320 -0.003 0.000 0.275 188 K C 0.311 177.105 176.600 0.323 0.000 0.999 188 K CA -0.072 56.365 56.287 0.251 0.000 0.980 188 K CB 0.175 32.783 32.500 0.181 0.000 0.919 188 K HN -0.037 nan 8.250 nan 0.000 0.484 189 N N 3.433 122.210 118.700 0.129 0.000 2.408 189 N HA 0.226 4.964 4.740 -0.003 0.000 0.257 189 N C -0.220 175.228 175.510 -0.103 0.000 1.064 189 N CA -0.078 53.030 53.050 0.096 0.000 0.952 189 N CB 0.646 39.142 38.487 0.016 0.000 1.093 189 N HN 0.279 nan 8.380 nan 0.000 0.490 190 L N 1.766 122.912 121.223 -0.128 0.000 2.350 190 L HA 0.469 4.807 4.340 -0.003 0.000 0.260 190 L C -0.147 176.563 176.870 -0.267 0.000 1.015 190 L CA -1.108 53.433 54.840 -0.498 0.000 0.821 190 L CB 0.985 42.383 42.059 -1.101 0.000 1.370 190 L HN 0.324 nan 8.230 nan 0.000 0.416 191 Y N 0.024 120.149 120.300 -0.292 0.000 2.394 191 Y HA 0.120 4.668 4.550 -0.003 0.000 0.351 191 Y C 0.043 175.959 175.900 0.027 0.000 1.272 191 Y CA 0.327 58.237 58.100 -0.317 0.000 1.508 191 Y CB 0.309 38.230 38.460 -0.898 0.000 1.369 191 Y HN 0.593 nan 8.280 nan 0.000 0.639 192 W N -0.722 120.714 121.300 0.227 0.000 3.042 192 W HA 0.800 5.460 4.660 0.001 0.000 0.342 192 W C -2.493 174.235 176.519 0.349 0.000 1.240 192 W CA -1.427 56.127 57.345 0.348 0.000 1.166 192 W CB 0.626 30.305 29.460 0.364 0.000 1.469 192 W HN 0.216 nan 8.180 nan 0.000 0.579 193 I N 2.631 123.536 120.570 0.559 0.000 2.499 193 I HA 0.406 4.574 4.170 -0.003 0.000 0.288 193 I C -0.630 175.768 176.117 0.468 0.000 1.048 193 I CA -0.653 60.867 61.300 0.367 0.000 1.062 193 I CB 1.525 39.695 38.000 0.283 0.000 1.238 193 I HN 0.515 nan 8.210 nan 0.000 0.426 194 c N 4.369 123.215 118.600 0.410 0.000 2.358 194 c HA 0.707 5.275 4.570 -0.003 0.000 0.354 194 c C 0.005 174.251 174.090 0.261 0.000 1.183 194 c CA -0.502 56.034 56.329 0.344 0.000 2.150 194 c CB 0.839 43.554 42.510 0.342 0.000 2.361 194 c HN 0.876 nan 8.230 nan 0.000 0.535 195 N N 0.648 119.462 118.700 0.190 0.000 2.525 195 N HA 0.768 5.506 4.740 -0.003 0.000 0.270 195 N C -1.531 174.045 175.510 0.111 0.000 1.321 195 N CA -0.885 52.181 53.050 0.026 0.000 0.797 195 N CB 1.197 39.398 38.487 -0.477 0.000 1.529 195 N HN 0.859 nan 8.380 nan 0.000 0.491 196 K N -2.434 118.006 120.400 0.066 0.000 2.579 196 K HA 0.599 4.916 4.320 -0.003 0.000 0.284 196 K C -3.367 173.242 176.600 0.015 0.000 0.990 196 K CA -1.644 54.671 56.287 0.047 0.000 0.880 196 K CB 1.577 34.115 32.500 0.062 0.000 1.488 196 K HN 0.249 nan 8.250 nan 0.000 0.425 197 P HA 0.031 nan 4.420 nan 0.000 0.272 197 P C -0.867 176.507 177.300 0.123 0.000 1.223 197 P CA -0.175 62.941 63.100 0.026 0.000 0.784 197 P CB 0.086 31.790 31.700 0.006 0.000 0.923 198 Y N 1.228 121.500 120.300 -0.047 0.000 2.904 198 Y HA -0.066 4.481 4.550 -0.004 0.000 0.336 198 Y C 1.602 177.469 175.900 -0.055 0.000 1.263 198 Y CA 0.251 58.324 58.100 -0.046 0.000 1.547 198 Y CB -0.261 38.179 38.460 -0.035 0.000 1.272 198 Y HN 0.360 nan 8.280 nan 0.000 0.596 199 K N 0.000 120.422 120.400 0.037 0.000 2.780 199 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 199 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 199 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543