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 3cck_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 0.000 176.060 176.094 -0.056 0.000 1.182 82 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 82 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 83 S N 2.311 117.965 115.700 -0.076 0.000 2.599 83 S HA 0.626 5.096 4.470 0.000 0.000 0.294 83 S C 0.574 175.082 174.600 -0.155 0.000 1.094 83 S CA 0.025 58.161 58.200 -0.107 0.000 0.931 83 S CB 1.907 65.050 63.200 -0.096 0.000 1.093 83 S HN 0.773 nan 8.310 nan 0.000 0.488 84 S N -0.148 115.404 115.700 -0.246 0.000 2.387 84 S HA 0.111 4.581 4.470 0.000 0.000 0.226 84 S C 0.439 174.840 174.600 -0.332 0.000 1.026 84 S CA 0.504 58.497 58.200 -0.344 0.000 0.972 84 S CB -0.432 62.328 63.200 -0.734 0.000 0.814 84 S HN 0.789 nan 8.310 nan 0.000 0.477 85 c N 0.697 119.112 118.600 -0.308 0.000 2.707 85 c HA 0.686 5.256 4.570 0.000 0.000 0.313 85 c C 0.660 174.671 174.090 -0.132 0.000 1.209 85 c CA -1.543 54.667 56.329 -0.198 0.000 1.635 85 c CB 1.410 43.872 42.510 -0.081 0.000 2.206 85 c HN 0.405 nan 8.230 nan 0.000 0.485 86 S N 0.549 116.153 115.700 -0.161 0.000 2.563 86 S HA -0.007 4.464 4.470 0.000 0.000 0.284 86 S C 1.164 175.817 174.600 0.089 0.000 1.331 86 S CA 0.399 58.565 58.200 -0.056 0.000 1.047 86 S CB 0.366 63.509 63.200 -0.095 0.000 0.859 86 S HN 0.877 nan 8.310 nan 0.000 0.514 87 E N 1.752 122.002 120.200 0.083 0.000 2.435 87 E HA -0.001 4.350 4.350 0.000 0.000 0.195 87 E C 0.409 177.102 176.600 0.155 0.000 1.029 87 E CA 0.605 57.053 56.400 0.080 0.000 0.865 87 E CB -0.013 29.719 29.700 0.053 0.000 0.833 87 E HN 0.634 nan 8.360 nan 0.000 0.510 88 D N -0.215 120.331 120.400 0.244 0.000 2.349 88 D HA 0.043 4.684 4.640 0.000 0.000 0.214 88 D C -0.509 176.009 176.300 0.363 0.000 1.063 88 D CA 0.132 54.297 54.000 0.274 0.000 0.847 88 D CB 0.225 41.188 40.800 0.273 0.000 0.933 88 D HN 0.142 nan 8.370 nan 0.000 0.513 89 W N 0.698 122.074 121.300 0.126 0.000 2.497 89 W HA 0.379 5.039 4.660 -0.000 0.000 0.359 89 W C 0.043 176.632 176.519 0.116 0.000 1.131 89 W CA -0.667 56.777 57.345 0.164 0.000 1.280 89 W CB 0.750 30.311 29.460 0.168 0.000 1.319 89 W HN -0.462 nan 8.180 nan 0.000 0.626 90 V N 2.158 122.286 119.914 0.356 0.000 2.370 90 V HA 0.620 4.741 4.120 0.000 0.000 0.283 90 V C 0.379 176.706 176.094 0.389 0.000 1.023 90 V CA -0.926 61.527 62.300 0.255 0.000 0.857 90 V CB 0.734 32.621 31.823 0.107 0.000 0.985 90 V HN 0.632 nan 8.190 nan 0.000 0.443 91 G N 3.685 112.665 108.800 0.300 0.000 2.322 91 G HA2 0.531 4.492 3.960 0.000 0.000 0.309 91 G HA3 0.531 4.492 3.960 0.000 0.000 0.309 91 G C -1.498 173.652 174.900 0.417 0.000 1.121 91 G CA -0.200 45.154 45.100 0.425 0.000 0.886 91 G HN 0.588 nan 8.290 nan 0.000 0.447 92 Y N 1.846 122.295 120.300 0.249 0.000 2.399 92 Y HA 0.284 4.834 4.550 -0.000 0.000 0.327 92 Y C 0.125 175.984 175.900 -0.068 0.000 1.111 92 Y CA -0.993 57.061 58.100 -0.076 0.000 1.047 92 Y CB 1.681 39.757 38.460 -0.640 0.000 1.259 92 Y HN 0.611 nan 8.280 nan 0.000 0.434 93 Q N 6.204 125.569 119.800 -0.725 0.000 2.451 93 Q HA -0.282 4.058 4.340 0.000 0.000 0.305 93 Q C 0.215 175.860 176.000 -0.592 0.000 1.345 93 Q CA 1.417 56.793 55.803 -0.712 0.000 0.854 93 Q CB -0.990 27.201 28.738 -0.911 0.000 1.162 93 Q HN 1.001 nan 8.270 nan 0.000 0.440 94 R N -2.245 117.672 120.500 -0.971 0.000 3.936 94 R HA -0.174 4.166 4.340 0.000 0.000 0.366 94 R C -0.275 175.475 176.300 -0.918 0.000 1.158 94 R CA 1.464 56.721 56.100 -1.407 0.000 0.969 94 R CB -0.947 28.964 30.300 -0.649 0.000 1.504 94 R HN 0.365 nan 8.270 nan 0.000 0.538 95 K N 0.251 120.353 120.400 -0.498 0.000 2.371 95 K HA 0.452 4.772 4.320 0.000 0.000 0.251 95 K C -0.399 176.314 176.600 0.189 0.000 0.934 95 K CA -0.653 55.559 56.287 -0.125 0.000 0.798 95 K CB 2.556 34.891 32.500 -0.274 0.000 1.204 95 K HN -0.002 nan 8.250 nan 0.000 0.427 96 c N 2.325 121.049 118.600 0.207 0.000 2.330 96 c HA 0.470 5.040 4.570 0.000 0.000 0.344 96 c C -0.537 173.779 174.090 0.377 0.000 1.273 96 c CA -0.862 55.691 56.329 0.373 0.000 1.879 96 c CB -1.101 41.579 42.510 0.283 0.000 2.376 96 c HN 0.622 nan 8.230 nan 0.000 0.534 97 Y N 1.284 121.904 120.300 0.534 0.000 2.429 97 Y HA 0.604 5.154 4.550 0.000 0.000 0.342 97 Y C -0.234 175.687 175.900 0.036 0.000 1.004 97 Y CA -0.795 57.505 58.100 0.334 0.000 1.075 97 Y CB 1.222 39.815 38.460 0.221 0.000 1.214 97 Y HN 0.669 nan 8.280 nan 0.000 0.455 98 F N 4.663 124.363 119.950 -0.416 0.000 2.493 98 F HA 0.627 5.155 4.527 0.000 0.000 0.329 98 F C -1.324 174.221 175.800 -0.426 0.000 1.126 98 F CA -1.321 56.128 58.000 -0.918 0.000 0.937 98 F CB 0.844 38.732 39.000 -1.853 0.000 1.146 98 F HN 0.451 nan 8.300 nan 0.000 0.442 99 I N 6.136 126.042 120.570 -1.108 0.000 2.378 99 I HA 0.387 4.557 4.170 0.000 0.000 0.291 99 I C -0.231 175.186 176.117 -1.165 0.000 0.992 99 I CA -0.358 60.477 61.300 -0.775 0.000 1.154 99 I CB 1.211 38.996 38.000 -0.358 0.000 1.315 99 I HN 0.758 nan 8.210 nan 0.000 0.448 100 S N 3.382 118.492 115.700 -0.984 0.000 2.593 100 S HA 0.162 4.632 4.470 0.000 0.000 0.269 100 S C 0.883 175.161 174.600 -0.537 0.000 1.334 100 S CA 0.175 57.761 58.200 -1.023 0.000 1.015 100 S CB 1.285 63.341 63.200 -1.907 0.000 0.912 100 S HN 0.764 nan 8.310 nan 0.000 0.541 101 T N -2.176 112.187 114.554 -0.319 0.000 3.054 101 T HA 0.379 4.729 4.350 0.000 0.000 0.255 101 T C 0.427 175.201 174.700 0.124 0.000 1.035 101 T CA 0.219 62.257 62.100 -0.103 0.000 0.941 101 T CB -0.879 67.940 68.868 -0.081 0.000 1.026 101 T HN 1.249 nan 8.240 nan 0.000 0.533 102 V N -2.319 117.637 119.914 0.071 0.000 3.130 102 V HA 0.710 4.830 4.120 0.000 0.000 0.310 102 V C -1.529 174.539 176.094 -0.044 0.000 1.158 102 V CA -1.612 60.727 62.300 0.064 0.000 1.029 102 V CB 2.261 34.158 31.823 0.123 0.000 1.057 102 V HN 0.104 nan 8.190 nan 0.000 0.436 103 K N 2.104 122.407 120.400 -0.162 0.000 2.159 103 K HA 0.811 5.131 4.320 0.000 0.000 0.266 103 K C -0.750 175.949 176.600 0.165 0.000 0.975 103 K CA -0.688 55.511 56.287 -0.147 0.000 0.865 103 K CB 2.132 34.359 32.500 -0.455 0.000 1.087 103 K HN 0.736 nan 8.250 nan 0.000 0.446 104 R N 0.062 120.764 120.500 0.336 0.000 2.766 104 R HA 0.248 4.588 4.340 0.000 0.000 0.270 104 R C -0.597 175.895 176.300 0.320 0.000 1.035 104 R CA -0.879 55.362 56.100 0.235 0.000 0.911 104 R CB 1.659 32.022 30.300 0.105 0.000 1.243 104 R HN 0.847 nan 8.270 nan 0.000 0.460 105 S N -0.778 115.032 115.700 0.185 0.000 2.589 105 S HA -0.012 4.458 4.470 0.000 0.000 0.265 105 S C 0.760 175.331 174.600 -0.047 0.000 1.342 105 S CA -0.530 57.793 58.200 0.205 0.000 1.005 105 S CB 0.577 63.823 63.200 0.078 0.000 0.909 105 S HN 0.755 nan 8.310 nan 0.000 0.555 106 W N 1.830 122.724 121.300 -0.676 0.000 2.338 106 W HA -0.137 4.523 4.660 0.000 0.000 0.304 106 W C 2.444 178.644 176.519 -0.532 0.000 1.212 106 W CA 2.229 58.901 57.345 -1.122 0.000 1.264 106 W CB -0.956 27.700 29.460 -1.339 0.000 1.142 106 W HN 0.777 nan 8.180 nan 0.000 0.512 107 T N -0.343 114.188 114.554 -0.038 0.000 2.708 107 T HA -0.198 4.152 4.350 0.000 0.000 0.266 107 T C 1.883 176.455 174.700 -0.213 0.000 1.037 107 T CA 1.938 64.010 62.100 -0.048 0.000 1.146 107 T CB -0.640 68.247 68.868 0.031 0.000 0.865 107 T HN 0.076 nan 8.240 nan 0.000 0.435 108 S N 1.363 116.936 115.700 -0.211 0.000 2.382 108 S HA -0.031 4.439 4.470 0.000 0.000 0.228 108 S C 2.550 176.862 174.600 -0.480 0.000 1.027 108 S CA 0.930 58.977 58.200 -0.256 0.000 0.991 108 S CB -0.508 62.590 63.200 -0.169 0.000 0.823 108 S HN 0.583 nan 8.310 nan 0.000 0.469 109 A N 1.358 123.750 122.820 -0.714 0.000 1.902 109 A HA -0.182 4.138 4.320 0.000 0.000 0.217 109 A C 2.129 179.188 177.584 -0.875 0.000 1.181 109 A CA 1.906 53.173 52.037 -1.282 0.000 0.623 109 A CB -0.785 17.513 19.000 -1.170 0.000 0.818 109 A HN 0.436 nan 8.150 nan 0.000 0.443 110 Q N 0.566 119.930 119.800 -0.726 0.000 2.096 110 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 110 Q C 1.704 177.518 176.000 -0.310 0.000 0.982 110 Q CA 2.264 57.731 55.803 -0.559 0.000 0.850 110 Q CB -0.442 27.877 28.738 -0.699 0.000 0.901 110 Q HN 0.638 nan 8.270 nan 0.000 0.422 111 N N -0.000 118.535 118.700 -0.275 0.000 2.120 111 N HA -0.122 4.618 4.740 0.000 0.000 0.188 111 N C 1.451 176.885 175.510 -0.128 0.000 1.024 111 N CA 1.578 54.528 53.050 -0.166 0.000 0.852 111 N CB -0.639 37.764 38.487 -0.139 0.000 1.003 111 N HN 0.425 nan 8.380 nan 0.000 0.424 112 A N 0.287 123.006 122.820 -0.168 0.000 1.930 112 A HA -0.109 4.211 4.320 0.000 0.000 0.217 112 A C 2.601 180.267 177.584 0.136 0.000 1.175 112 A CA 1.146 53.178 52.037 -0.009 0.000 0.627 112 A CB -0.931 18.067 19.000 -0.002 0.000 0.815 112 A HN 0.428 nan 8.150 nan 0.000 0.443 113 c N -1.313 117.327 118.600 0.067 0.000 2.446 113 c HA -0.049 4.521 4.570 0.000 0.000 0.277 113 c C 3.247 177.428 174.090 0.152 0.000 1.275 113 c CA 1.333 57.781 56.329 0.199 0.000 1.727 113 c CB -1.111 41.478 42.510 0.132 0.000 2.010 113 c HN 0.659 nan 8.230 nan 0.000 0.486 114 S N 0.412 116.129 115.700 0.029 0.000 2.399 114 S HA -0.172 4.298 4.470 0.000 0.000 0.231 114 S C 1.649 176.226 174.600 -0.040 0.000 1.022 114 S CA 1.467 59.665 58.200 -0.003 0.000 0.983 114 S CB -0.346 62.830 63.200 -0.040 0.000 0.803 114 S HN 0.700 nan 8.310 nan 0.000 0.480 115 E N -0.445 119.698 120.200 -0.096 0.000 2.338 115 E HA -0.064 4.286 4.350 0.000 0.000 0.197 115 E C 0.545 176.861 176.600 -0.474 0.000 1.007 115 E CA 0.718 56.950 56.400 -0.279 0.000 0.849 115 E CB -0.002 29.483 29.700 -0.357 0.000 0.774 115 E HN 0.657 nan 8.360 nan 0.000 0.506 116 H N -0.928 118.175 119.070 0.054 0.000 2.475 116 H HA 0.222 4.778 4.556 0.000 0.000 0.276 116 H C 0.880 176.211 175.328 0.004 0.000 1.126 116 H CA 0.374 56.455 56.048 0.056 0.000 1.023 116 H CB 0.830 30.712 29.762 0.200 0.000 1.669 116 H HN 0.227 nan 8.280 nan 0.000 0.573 117 G N 1.297 110.122 108.800 0.041 0.000 2.258 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.274 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.274 117 G C 0.316 175.248 174.900 0.053 0.000 1.021 117 G CA 0.539 45.647 45.100 0.014 0.000 0.798 117 G HN 0.721 nan 8.290 nan 0.000 0.507 118 A N -1.327 121.575 122.820 0.135 0.000 2.387 118 A HA 1.058 5.378 4.320 0.000 0.000 0.298 118 A C 0.301 177.971 177.584 0.142 0.000 1.165 118 A CA 0.495 52.647 52.037 0.191 0.000 0.814 118 A CB 1.517 20.768 19.000 0.419 0.000 1.357 118 A HN 1.734 nan 8.150 nan 0.000 0.443 119 T N -1.715 112.923 114.554 0.140 0.000 2.907 119 T HA 0.652 5.002 4.350 0.000 0.000 0.290 119 T C -0.193 174.579 174.700 0.120 0.000 1.066 119 T CA -0.710 61.445 62.100 0.092 0.000 1.012 119 T CB 0.462 69.386 68.868 0.093 0.000 1.184 119 T HN 0.571 nan 8.240 nan 0.000 0.522 120 L N 1.523 122.766 121.223 0.034 0.000 2.543 120 L HA 0.332 4.672 4.340 0.000 0.000 0.285 120 L C 1.312 178.321 176.870 0.232 0.000 1.236 120 L CA -0.459 54.441 54.840 0.100 0.000 0.871 120 L CB 0.040 42.024 42.059 -0.124 0.000 1.121 120 L HN 1.030 nan 8.230 nan 0.000 0.501 121 A N 4.172 127.175 122.820 0.305 0.000 2.548 121 A HA 0.296 4.616 4.320 0.000 0.000 0.247 121 A C -0.132 177.619 177.584 0.278 0.000 1.067 121 A CA -0.263 51.948 52.037 0.290 0.000 0.757 121 A CB -0.087 19.140 19.000 0.379 0.000 0.996 121 A HN 0.423 nan 8.150 nan 0.000 0.504 122 V N 4.524 124.487 119.914 0.081 0.000 2.481 122 V HA 0.311 4.431 4.120 0.000 0.000 0.286 122 V C 0.206 176.100 176.094 -0.333 0.000 1.042 122 V CA -0.133 61.978 62.300 -0.314 0.000 0.928 122 V CB 1.237 32.839 31.823 -0.368 0.000 0.986 122 V HN 0.671 nan 8.190 nan 0.000 0.462 123 I N 3.813 124.022 120.570 -0.601 0.000 2.354 123 I HA 0.372 4.542 4.170 0.000 0.000 0.286 123 I C 0.299 176.514 176.117 0.163 0.000 1.007 123 I CA -0.292 61.027 61.300 0.032 0.000 1.167 123 I CB 1.503 39.709 38.000 0.342 0.000 1.320 123 I HN 0.566 nan 8.210 nan 0.000 0.458 124 D N 3.189 123.659 120.400 0.117 0.000 2.366 124 D HA 0.051 4.691 4.640 0.000 0.000 0.205 124 D C 0.544 176.812 176.300 -0.052 0.000 1.022 124 D CA 0.706 54.726 54.000 0.033 0.000 0.868 124 D CB 0.679 41.441 40.800 -0.064 0.000 0.953 124 D HN 0.611 nan 8.370 nan 0.000 0.514 125 S N -1.002 114.728 115.700 0.050 0.000 2.625 125 S HA 0.274 4.744 4.470 0.000 0.000 0.271 125 S C 0.652 175.342 174.600 0.151 0.000 1.161 125 S CA -0.725 57.414 58.200 -0.103 0.000 0.820 125 S CB 2.646 65.811 63.200 -0.058 0.000 1.137 125 S HN -0.306 nan 8.310 nan 0.000 0.470 126 E N 1.071 121.328 120.200 0.095 0.000 2.118 126 E HA -0.104 4.246 4.350 0.000 0.000 0.195 126 E C 1.524 178.253 176.600 0.215 0.000 0.992 126 E CA 1.178 57.731 56.400 0.256 0.000 0.804 126 E CB -0.241 29.574 29.700 0.193 0.000 0.741 126 E HN 0.622 nan 8.360 nan 0.000 0.458 127 K N 0.486 120.984 120.400 0.163 0.000 2.032 127 K HA -0.177 4.143 4.320 0.000 0.000 0.209 127 K C 1.803 178.606 176.600 0.338 0.000 1.048 127 K CA 1.592 58.010 56.287 0.218 0.000 0.927 127 K CB -0.052 32.538 32.500 0.151 0.000 0.712 127 K HN 0.027 nan 8.250 nan 0.000 0.441 128 D N 0.428 121.009 120.400 0.303 0.000 2.097 128 D HA -0.172 4.468 4.640 0.000 0.000 0.195 128 D C 1.778 178.275 176.300 0.327 0.000 0.989 128 D CA 1.129 55.354 54.000 0.374 0.000 0.827 128 D CB -0.126 40.866 40.800 0.321 0.000 0.966 128 D HN 0.053 nan 8.370 nan 0.000 0.456 129 M N 0.984 120.751 119.600 0.279 0.000 2.086 129 M HA -0.117 4.363 4.480 0.000 0.000 0.261 129 M C 1.339 177.688 176.300 0.082 0.000 1.067 129 M CA 1.434 56.819 55.300 0.143 0.000 1.116 129 M CB -0.420 32.259 32.600 0.132 0.000 1.348 129 M HN -0.145 nan 8.290 nan 0.000 0.407 130 N N -0.301 118.477 118.700 0.130 0.000 2.120 130 N HA -0.161 4.579 4.740 0.000 0.000 0.188 130 N C 1.650 177.188 175.510 0.047 0.000 1.024 130 N CA 1.620 54.718 53.050 0.079 0.000 0.852 130 N CB -0.812 37.737 38.487 0.103 0.000 1.003 130 N HN 0.506 nan 8.380 nan 0.000 0.424 131 F N 1.743 121.653 119.950 -0.066 0.000 2.069 131 F HA -0.079 4.448 4.527 0.000 0.000 0.298 131 F C 2.063 177.754 175.800 -0.180 0.000 1.113 131 F CA 1.171 59.047 58.000 -0.208 0.000 1.214 131 F CB -0.526 38.246 39.000 -0.379 0.000 0.978 131 F HN -0.060 nan 8.300 nan 0.000 0.474 132 L N 0.172 121.217 121.223 -0.297 0.000 2.017 132 L HA -0.237 4.104 4.340 0.000 0.000 0.208 132 L C 2.532 179.232 176.870 -0.282 0.000 1.073 132 L CA 1.764 56.385 54.840 -0.365 0.000 0.745 132 L CB -0.702 41.308 42.059 -0.082 0.000 0.894 132 L HN 0.100 nan 8.230 nan 0.000 0.432 133 K N -0.440 119.856 120.400 -0.173 0.000 2.057 133 K HA -0.209 4.111 4.320 0.000 0.000 0.207 133 K C 2.262 178.760 176.600 -0.170 0.000 1.049 133 K CA 1.258 57.460 56.287 -0.141 0.000 0.931 133 K CB -0.181 32.261 32.500 -0.096 0.000 0.714 133 K HN 0.162 nan 8.250 nan 0.000 0.440 134 R N -0.042 120.348 120.500 -0.183 0.000 2.073 134 R HA -0.180 4.160 4.340 0.000 0.000 0.234 134 R C 2.253 178.410 176.300 -0.238 0.000 1.134 134 R CA 1.538 57.533 56.100 -0.175 0.000 0.952 134 R CB -0.325 29.894 30.300 -0.134 0.000 0.850 134 R HN 0.223 nan 8.270 nan 0.000 0.433 135 Y N 0.585 120.601 120.300 -0.473 0.000 2.163 135 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 135 Y C 2.173 177.778 175.900 -0.491 0.000 1.136 135 Y CA 1.579 59.365 58.100 -0.524 0.000 1.147 135 Y CB -0.379 37.592 38.460 -0.814 0.000 0.987 135 Y HN 0.226 nan 8.280 nan 0.000 0.509 136 A N 0.175 122.769 122.820 -0.377 0.000 1.940 136 A HA -0.026 4.294 4.320 0.000 0.000 0.221 136 A C 1.976 179.346 177.584 -0.357 0.000 1.190 136 A CA 2.116 53.815 52.037 -0.564 0.000 0.647 136 A CB -1.665 17.109 19.000 -0.377 0.000 0.821 136 A HN 0.932 nan 8.150 nan 0.000 0.457 137 G N -1.943 106.702 108.800 -0.259 0.000 2.528 137 G HA2 -0.320 3.640 3.960 0.000 0.000 0.262 137 G HA3 -0.320 3.640 3.960 0.000 0.000 0.262 137 G C 0.513 175.358 174.900 -0.093 0.000 1.200 137 G CA 0.589 45.574 45.100 -0.192 0.000 0.951 137 G HN 0.626 nan 8.290 nan 0.000 0.566 138 R N 1.385 121.837 120.500 -0.081 0.000 2.115 138 R HA 0.193 4.533 4.340 0.000 0.000 0.230 138 R C 1.235 177.536 176.300 0.002 0.000 1.111 138 R CA 1.481 57.557 56.100 -0.039 0.000 0.976 138 R CB -0.324 29.945 30.300 -0.052 0.000 0.870 138 R HN 0.630 nan 8.270 nan 0.000 0.445 139 E N 1.623 121.841 120.200 0.031 0.000 2.249 139 E HA 0.106 4.456 4.350 0.000 0.000 0.280 139 E C -0.537 176.171 176.600 0.180 0.000 1.016 139 E CA -0.432 56.017 56.400 0.081 0.000 0.830 139 E CB 1.047 30.797 29.700 0.083 0.000 1.081 139 E HN 0.104 nan 8.360 nan 0.000 0.395 140 E N 1.526 121.732 120.200 0.009 0.000 2.376 140 E HA 0.090 4.441 4.350 0.000 0.000 0.266 140 E C -0.875 175.698 176.600 -0.046 0.000 1.009 140 E CA 0.525 56.898 56.400 -0.045 0.000 0.902 140 E CB 0.255 29.581 29.700 -0.622 0.000 0.972 140 E HN 0.240 nan 8.360 nan 0.000 0.439 141 H N 1.352 120.473 119.070 0.086 0.000 2.658 141 H HA 0.262 4.819 4.556 0.001 0.000 0.337 141 H C -0.861 174.654 175.328 0.312 0.000 1.009 141 H CA -0.773 55.368 56.048 0.154 0.000 1.231 141 H CB 0.510 30.366 29.762 0.156 0.000 1.508 141 H HN 0.524 nan 8.280 nan 0.000 0.517 142 W N 3.676 125.252 121.300 0.460 0.000 2.209 142 W HA 0.315 4.975 4.660 0.000 0.000 0.344 142 W C 0.260 177.042 176.519 0.438 0.000 1.285 142 W CA -0.260 57.374 57.345 0.482 0.000 1.267 142 W CB 0.471 30.162 29.460 0.385 0.000 1.167 142 W HN 0.397 nan 8.180 nan 0.000 0.574 143 V N -0.194 120.172 119.914 0.752 0.000 3.156 143 V HA 0.824 4.944 4.120 0.000 0.000 0.310 143 V C 0.210 176.671 176.094 0.612 0.000 1.234 143 V CA -1.039 61.601 62.300 0.566 0.000 1.065 143 V CB 1.304 33.417 31.823 0.483 0.000 1.088 143 V HN 0.670 nan 8.190 nan 0.000 0.451 144 G N 0.766 109.911 108.800 0.574 0.000 3.541 144 G HA2 0.509 4.469 3.960 0.000 0.000 0.253 144 G HA3 0.509 4.469 3.960 0.000 0.000 0.253 144 G C -0.754 174.568 174.900 0.705 0.000 1.017 144 G CA 0.163 45.615 45.100 0.586 0.000 1.832 144 G HN 0.790 nan 8.290 nan 0.000 0.649 145 L N -0.094 121.485 121.223 0.592 0.000 2.464 145 L HA 0.765 5.105 4.340 0.000 0.000 0.266 145 L C -0.863 176.090 176.870 0.138 0.000 0.965 145 L CA -1.012 53.926 54.840 0.164 0.000 0.833 145 L CB 2.205 44.090 42.059 -0.290 0.000 1.296 145 L HN 0.100 nan 8.230 nan 0.000 0.405 146 K N 3.201 123.597 120.400 -0.006 0.000 2.542 146 K HA 0.612 4.932 4.320 0.000 0.000 0.259 146 K C -1.762 174.632 176.600 -0.344 0.000 0.932 146 K CA -0.866 55.240 56.287 -0.302 0.000 0.820 146 K CB 1.931 34.053 32.500 -0.630 0.000 1.345 146 K HN 0.466 nan 8.250 nan 0.000 0.432 147 K N 2.592 122.639 120.400 -0.588 0.000 2.502 147 K HA 0.273 4.593 4.320 0.000 0.000 0.254 147 K C -1.345 174.942 176.600 -0.522 0.000 0.947 147 K CA -0.415 55.365 56.287 -0.845 0.000 0.834 147 K CB 1.419 32.855 32.500 -1.774 0.000 1.112 147 K HN 0.402 nan 8.250 nan 0.000 0.427 148 E N 4.934 124.924 120.200 -0.349 0.000 2.151 148 E HA 0.320 4.670 4.350 0.000 0.000 0.275 148 E C -2.388 174.141 176.600 -0.119 0.000 0.936 148 E CA -2.418 53.876 56.400 -0.177 0.000 0.777 148 E CB 1.246 30.902 29.700 -0.073 0.000 1.108 148 E HN 0.449 nan 8.360 nan 0.000 0.401 149 P HA -0.019 nan 4.420 nan 0.000 0.262 149 P C 0.795 178.009 177.300 -0.143 0.000 1.182 149 P CA 0.998 64.022 63.100 -0.127 0.000 0.761 149 P CB 0.405 32.044 31.700 -0.101 0.000 0.795 150 G N 1.329 110.005 108.800 -0.207 0.000 2.195 150 G HA2 -0.174 3.786 3.960 0.000 0.000 0.246 150 G HA3 -0.174 3.786 3.960 0.000 0.000 0.246 150 G C 0.120 174.707 174.900 -0.523 0.000 0.984 150 G CA -0.306 44.586 45.100 -0.347 0.000 0.633 150 G HN 0.675 nan 8.290 nan 0.000 0.525 151 H N 0.754 119.756 119.070 -0.113 0.000 2.731 151 H HA 0.497 5.054 4.556 0.000 0.000 0.368 151 H C -2.319 172.937 175.328 -0.121 0.000 1.168 151 H CA -1.198 54.791 56.048 -0.098 0.000 1.181 151 H CB 2.196 31.896 29.762 -0.102 0.000 1.743 151 H HN 0.180 nan 8.280 nan 0.000 0.547 152 P HA -0.022 nan 4.420 nan 0.000 0.274 152 P C -0.336 176.984 177.300 0.033 0.000 1.256 152 P CA -0.452 62.682 63.100 0.058 0.000 0.795 152 P CB 0.881 32.647 31.700 0.111 0.000 1.038 153 W N 1.127 122.432 121.300 0.009 0.000 2.295 153 W HA 0.141 4.801 4.660 0.001 0.000 0.335 153 W C 0.928 177.442 176.519 -0.009 0.000 1.351 153 W CA 0.551 57.892 57.345 -0.007 0.000 1.273 153 W CB 0.123 29.631 29.460 0.081 0.000 1.214 153 W HN 0.126 nan 8.180 nan 0.000 0.563 154 K N 2.886 123.378 120.400 0.153 0.000 2.443 154 K HA 0.257 4.577 4.320 0.000 0.000 0.252 154 K C -0.937 175.727 176.600 0.107 0.000 0.933 154 K CA -0.946 55.419 56.287 0.130 0.000 0.792 154 K CB 1.599 34.168 32.500 0.115 0.000 1.185 154 K HN 0.376 nan 8.250 nan 0.000 0.425 155 W N 0.726 122.170 121.300 0.240 0.000 2.126 155 W HA 0.030 4.691 4.660 0.001 0.000 0.346 155 W C 1.385 178.026 176.519 0.202 0.000 1.279 155 W CA -0.168 57.307 57.345 0.217 0.000 1.259 155 W CB 0.673 30.261 29.460 0.213 0.000 1.133 155 W HN 0.582 nan 8.180 nan 0.000 0.592 156 S N 1.077 117.089 115.700 0.520 0.000 2.507 156 S HA -0.195 4.275 4.470 0.000 0.000 0.235 156 S C 1.327 176.072 174.600 0.242 0.000 0.988 156 S CA 1.212 59.617 58.200 0.341 0.000 0.944 156 S CB -0.431 62.940 63.200 0.284 0.000 0.762 156 S HN 0.553 nan 8.310 nan 0.000 0.526 157 N N 0.427 119.282 118.700 0.258 0.000 2.280 157 N HA 0.194 4.934 4.740 0.000 0.000 0.192 157 N C 0.982 176.597 175.510 0.175 0.000 1.109 157 N CA 0.769 53.922 53.050 0.171 0.000 0.855 157 N CB -0.081 38.479 38.487 0.121 0.000 0.974 157 N HN 0.302 nan 8.380 nan 0.000 0.482 158 G N -0.043 108.891 108.800 0.224 0.000 2.213 158 G HA2 -0.310 3.651 3.960 0.000 0.000 0.236 158 G HA3 -0.310 3.651 3.960 0.000 0.000 0.236 158 G C -0.112 174.923 174.900 0.224 0.000 0.991 158 G CA 0.114 45.326 45.100 0.187 0.000 0.629 158 G HN 0.604 nan 8.290 nan 0.000 0.517 159 K N 1.446 122.028 120.400 0.303 0.000 2.368 159 K HA 0.357 4.677 4.320 0.000 0.000 0.282 159 K C 0.485 177.348 176.600 0.439 0.000 1.035 159 K CA -0.257 56.238 56.287 0.346 0.000 0.973 159 K CB 0.379 33.098 32.500 0.364 0.000 0.957 159 K HN 0.382 nan 8.250 nan 0.000 0.474 160 E N 3.457 123.854 120.200 0.327 0.000 2.392 160 E HA -0.020 4.331 4.350 0.000 0.000 0.264 160 E C -1.072 175.767 176.600 0.399 0.000 1.024 160 E CA -0.395 56.181 56.400 0.293 0.000 0.903 160 E CB 0.469 30.287 29.700 0.197 0.000 0.963 160 E HN 0.360 nan 8.360 nan 0.000 0.432 161 F N 4.131 124.132 119.950 0.085 0.000 2.404 161 F HA 0.223 4.750 4.527 0.000 0.000 0.345 161 F C 0.584 176.390 175.800 0.010 0.000 1.110 161 F CA -1.004 56.980 58.000 -0.027 0.000 1.130 161 F CB 0.656 39.339 39.000 -0.529 0.000 1.129 161 F HN 0.554 nan 8.300 nan 0.000 0.500 162 N N 3.431 121.854 118.700 -0.460 0.000 2.279 162 N HA 0.072 4.812 4.740 0.000 0.000 0.226 162 N C -0.686 174.343 175.510 -0.802 0.000 1.126 162 N CA -0.133 52.655 53.050 -0.436 0.000 0.846 162 N CB -0.310 38.121 38.487 -0.093 0.000 1.050 162 N HN 0.647 nan 8.380 nan 0.000 0.502 163 N N 0.846 118.374 118.700 -1.954 0.000 2.740 163 N HA -0.149 4.591 4.740 0.000 0.000 0.248 163 N C -0.135 174.918 175.510 -0.763 0.000 1.062 163 N CA 0.987 53.135 53.050 -1.504 0.000 0.704 163 N CB -1.304 36.712 38.487 -0.784 0.000 0.968 163 N HN 0.732 nan 8.380 nan 0.000 0.547 164 W N 0.041 120.936 121.300 -0.675 0.000 2.800 164 W HA 0.105 4.765 4.660 0.000 0.000 0.249 164 W C 0.289 176.845 176.519 0.062 0.000 1.294 164 W CA -0.038 57.205 57.345 -0.170 0.000 1.402 164 W CB -0.580 28.880 29.460 0.001 0.000 1.126 164 W HN 0.112 nan 8.180 nan 0.000 0.652 165 F N 0.999 120.733 119.950 -0.360 0.000 2.593 165 F HA 0.606 5.134 4.527 0.000 0.000 0.320 165 F C -0.560 175.117 175.800 -0.204 0.000 1.060 165 F CA -2.556 55.282 58.000 -0.269 0.000 0.940 165 F CB 0.369 39.085 39.000 -0.473 0.000 1.268 165 F HN -0.292 nan 8.300 nan 0.000 0.475 166 N N 0.519 119.279 118.700 0.101 0.000 2.518 166 N HA 0.520 5.261 4.740 0.000 0.000 0.283 166 N C -1.665 173.875 175.510 0.049 0.000 1.119 166 N CA -0.329 52.716 53.050 -0.007 0.000 0.983 166 N CB 1.495 39.984 38.487 0.003 0.000 1.139 166 N HN 0.596 nan 8.380 nan 0.000 0.465 167 V N 2.752 122.623 119.914 -0.071 0.000 2.407 167 V HA 0.331 4.451 4.120 0.000 0.000 0.291 167 V C 0.248 176.332 176.094 -0.017 0.000 1.018 167 V CA -0.821 61.444 62.300 -0.060 0.000 0.842 167 V CB 0.986 32.703 31.823 -0.176 0.000 0.996 167 V HN 0.907 nan 8.190 nan 0.000 0.426 168 T N 1.896 116.436 114.554 -0.022 0.000 2.849 168 T HA 0.736 5.086 4.350 0.000 0.000 0.284 168 T C 0.578 175.304 174.700 0.045 0.000 1.004 168 T CA 0.405 62.512 62.100 0.011 0.000 1.021 168 T CB 1.484 70.353 68.868 0.002 0.000 1.013 168 T HN 1.930 nan 8.240 nan 0.000 0.527 169 G N 0.667 109.506 108.800 0.066 0.000 2.760 169 G HA2 0.012 3.973 3.960 0.000 0.000 0.246 169 G HA3 0.012 3.973 3.960 0.000 0.000 0.246 169 G C 0.256 175.218 174.900 0.104 0.000 1.359 169 G CA 0.225 45.378 45.100 0.087 0.000 0.861 169 G HN 2.070 nan 8.290 nan 0.000 0.541 170 S N -1.080 114.676 115.700 0.093 0.000 3.009 170 S HA 0.368 4.838 4.470 0.000 0.000 0.254 170 S C -0.116 174.511 174.600 0.044 0.000 1.004 170 S CA 0.485 58.729 58.200 0.073 0.000 1.119 170 S CB 0.577 63.804 63.200 0.045 0.000 1.075 170 S HN 0.700 nan 8.310 nan 0.000 0.618 171 D N 2.151 122.596 120.400 0.074 0.000 2.358 171 D HA 0.250 4.890 4.640 0.000 0.000 0.244 171 D C 0.763 177.059 176.300 -0.008 0.000 1.163 171 D CA -0.232 53.799 54.000 0.051 0.000 0.945 171 D CB 0.997 41.870 40.800 0.122 0.000 1.152 171 D HN 0.151 nan 8.370 nan 0.000 0.451 172 K N -0.157 120.187 120.400 -0.092 0.000 2.103 172 K HA 0.018 4.338 4.320 0.000 0.000 0.204 172 K C 0.517 176.951 176.600 -0.277 0.000 1.052 172 K CA 0.584 56.728 56.287 -0.239 0.000 0.945 172 K CB 0.140 32.464 32.500 -0.292 0.000 0.722 172 K HN 0.329 nan 8.250 nan 0.000 0.443 173 c N 1.616 120.096 118.600 -0.200 0.000 2.355 173 c HA 0.412 4.982 4.570 0.000 0.000 0.332 173 c C 0.236 174.503 174.090 0.295 0.000 1.255 173 c CA -1.071 55.079 56.329 -0.299 0.000 1.792 173 c CB 1.084 43.138 42.510 -0.761 0.000 2.300 173 c HN 0.025 nan 8.230 nan 0.000 0.515 174 V N 4.432 124.569 119.914 0.372 0.000 2.481 174 V HA 0.562 4.682 4.120 0.000 0.000 0.286 174 V C -0.148 176.379 176.094 0.721 0.000 1.042 174 V CA -0.174 62.390 62.300 0.439 0.000 0.928 174 V CB 0.811 32.799 31.823 0.275 0.000 0.986 174 V HN 0.791 nan 8.190 nan 0.000 0.462 175 F N 5.186 125.385 119.950 0.414 0.000 2.611 175 F HA 0.980 5.507 4.527 0.000 0.000 0.324 175 F C -0.986 174.911 175.800 0.163 0.000 1.061 175 F CA -1.405 56.765 58.000 0.284 0.000 0.954 175 F CB 1.505 40.505 39.000 -0.000 0.000 1.301 175 F HN 0.363 nan 8.300 nan 0.000 0.482 176 L N 0.564 121.981 121.223 0.323 0.000 2.341 176 L HA 0.916 5.256 4.340 0.000 0.000 0.254 176 L C -1.120 175.905 176.870 0.259 0.000 1.040 176 L CA -1.223 53.698 54.840 0.136 0.000 0.837 176 L CB 1.887 43.951 42.059 0.008 0.000 1.425 176 L HN 1.006 nan 8.230 nan 0.000 0.414 177 K N -1.270 119.207 120.400 0.129 0.000 2.580 177 K HA 0.448 4.769 4.320 0.000 0.000 0.288 177 K C -0.317 176.284 176.600 0.002 0.000 1.041 177 K CA -0.293 56.047 56.287 0.090 0.000 0.855 177 K CB 0.528 33.121 32.500 0.156 0.000 1.543 177 K HN 0.511 nan 8.250 nan 0.000 0.388 178 N N -0.440 118.243 118.700 -0.028 0.000 2.364 178 N HA -0.170 4.571 4.740 0.000 0.000 0.183 178 N C 0.924 176.414 175.510 -0.033 0.000 1.022 178 N CA 2.063 55.082 53.050 -0.053 0.000 0.883 178 N CB -0.595 37.849 38.487 -0.071 0.000 0.965 178 N HN 0.765 nan 8.380 nan 0.000 0.438 179 T N -4.364 110.184 114.554 -0.010 0.000 3.040 179 T HA 0.196 4.546 4.350 0.000 0.000 0.266 179 T C 0.053 174.752 174.700 -0.002 0.000 1.005 179 T CA -0.460 61.637 62.100 -0.004 0.000 0.906 179 T CB -0.093 68.778 68.868 0.004 0.000 1.082 179 T HN 0.565 nan 8.240 nan 0.000 0.531 180 E N -0.040 120.157 120.200 -0.005 0.000 2.390 180 E HA 0.566 4.916 4.350 0.000 0.000 0.280 180 E C -2.104 174.428 176.600 -0.113 0.000 0.992 180 E CA -1.204 55.173 56.400 -0.038 0.000 0.790 180 E CB 1.864 31.563 29.700 -0.002 0.000 1.248 180 E HN -0.017 nan 8.360 nan 0.000 0.447 181 V N 1.613 121.422 119.914 -0.175 0.000 2.376 181 V HA 0.610 4.730 4.120 0.000 0.000 0.287 181 V C -0.440 175.461 176.094 -0.322 0.000 1.015 181 V CA -0.327 61.816 62.300 -0.262 0.000 0.834 181 V CB 0.908 32.594 31.823 -0.229 0.000 1.001 181 V HN 0.770 nan 8.190 nan 0.000 0.428 182 S N 3.126 118.421 115.700 -0.675 0.000 2.903 182 S HA 0.894 5.364 4.470 0.000 0.000 0.314 182 S C -0.576 173.693 174.600 -0.553 0.000 1.177 182 S CA 0.079 57.914 58.200 -0.609 0.000 0.859 182 S CB 2.223 65.068 63.200 -0.592 0.000 1.265 182 S HN 1.037 nan 8.310 nan 0.000 0.584 183 S N 0.503 116.130 115.700 -0.122 0.000 2.569 183 S HA 0.836 5.306 4.470 0.000 0.000 0.280 183 S C -0.872 174.019 174.600 0.485 0.000 1.111 183 S CA -0.709 57.628 58.200 0.230 0.000 0.887 183 S CB 1.560 64.882 63.200 0.204 0.000 1.095 183 S HN 0.786 nan 8.310 nan 0.000 0.476 184 M N 0.942 120.877 119.600 0.559 0.000 2.569 184 M HA 0.410 4.890 4.480 0.000 0.000 0.279 184 M C -1.471 175.068 176.300 0.399 0.000 1.253 184 M CA -0.412 55.155 55.300 0.445 0.000 0.867 184 M CB 2.361 35.170 32.600 0.348 0.000 1.727 184 M HN 0.898 nan 8.290 nan 0.000 0.467 185 E N 0.535 120.893 120.200 0.264 0.000 2.502 185 E HA -0.025 4.326 4.350 0.000 0.000 0.261 185 E C 0.507 177.264 176.600 0.262 0.000 0.974 185 E CA -0.200 56.311 56.400 0.184 0.000 0.936 185 E CB 0.481 30.256 29.700 0.125 0.000 0.926 185 E HN 0.649 nan 8.360 nan 0.000 0.459 186 c N 3.134 121.772 118.600 0.065 0.000 2.432 186 c HA -0.066 4.504 4.570 0.000 0.000 0.282 186 c C 1.819 175.943 174.090 0.057 0.000 1.388 186 c CA 0.112 56.386 56.329 -0.092 0.000 1.777 186 c CB -0.671 41.687 42.510 -0.254 0.000 1.882 186 c HN 0.717 nan 8.230 nan 0.000 0.520 187 E N 1.444 121.711 120.200 0.111 0.000 2.427 187 E HA 0.067 4.417 4.350 0.000 0.000 0.196 187 E C 1.215 177.931 176.600 0.193 0.000 1.028 187 E CA 0.557 57.028 56.400 0.117 0.000 0.864 187 E CB -0.430 29.311 29.700 0.067 0.000 0.813 187 E HN 0.761 nan 8.360 nan 0.000 0.514 188 K N 2.056 122.633 120.400 0.296 0.000 2.436 188 K HA 0.060 4.380 4.320 0.000 0.000 0.275 188 K C 0.264 177.066 176.600 0.336 0.000 0.999 188 K CA -0.185 56.258 56.287 0.261 0.000 0.980 188 K CB -0.298 32.331 32.500 0.215 0.000 0.919 188 K HN -0.015 nan 8.250 nan 0.000 0.484 189 N N 2.364 121.148 118.700 0.139 0.000 2.406 189 N HA 0.339 5.080 4.740 0.000 0.000 0.251 189 N C -0.739 174.720 175.510 -0.085 0.000 1.069 189 N CA -0.067 53.045 53.050 0.103 0.000 0.947 189 N CB 0.463 38.962 38.487 0.021 0.000 1.111 189 N HN 0.535 nan 8.380 nan 0.000 0.497 190 L N 1.840 122.998 121.223 -0.108 0.000 2.333 190 L HA 0.473 4.813 4.340 0.000 0.000 0.263 190 L C -0.076 176.638 176.870 -0.259 0.000 1.014 190 L CA -1.083 53.473 54.840 -0.472 0.000 0.820 190 L CB 1.032 42.421 42.059 -1.116 0.000 1.352 190 L HN 0.325 nan 8.230 nan 0.000 0.421 191 Y N -0.012 120.104 120.300 -0.306 0.000 2.394 191 Y HA 0.126 4.677 4.550 0.001 0.000 0.351 191 Y C 0.031 175.935 175.900 0.006 0.000 1.272 191 Y CA 0.335 58.239 58.100 -0.325 0.000 1.508 191 Y CB 0.388 38.290 38.460 -0.930 0.000 1.369 191 Y HN 0.582 nan 8.280 nan 0.000 0.639 192 W N -0.704 120.725 121.300 0.216 0.000 3.042 192 W HA 0.800 5.460 4.660 0.001 0.000 0.342 192 W C -2.501 174.222 176.519 0.341 0.000 1.240 192 W CA -1.409 56.138 57.345 0.337 0.000 1.166 192 W CB 0.602 30.268 29.460 0.343 0.000 1.469 192 W HN 0.211 nan 8.180 nan 0.000 0.579 193 I N 2.625 123.528 120.570 0.554 0.000 2.533 193 I HA 0.416 4.586 4.170 0.000 0.000 0.290 193 I C -0.582 175.816 176.117 0.468 0.000 1.056 193 I CA -0.614 60.900 61.300 0.358 0.000 1.057 193 I CB 1.552 39.718 38.000 0.276 0.000 1.240 193 I HN 0.527 nan 8.210 nan 0.000 0.423 194 c N 4.304 123.154 118.600 0.417 0.000 2.358 194 c HA 0.734 5.304 4.570 0.000 0.000 0.354 194 c C -0.032 174.229 174.090 0.285 0.000 1.183 194 c CA -0.465 56.085 56.329 0.367 0.000 2.150 194 c CB 0.899 43.642 42.510 0.390 0.000 2.361 194 c HN 0.889 nan 8.230 nan 0.000 0.535 195 N N 0.518 119.348 118.700 0.216 0.000 2.610 195 N HA 0.739 5.479 4.740 0.000 0.000 0.264 195 N C -1.630 173.947 175.510 0.111 0.000 1.348 195 N CA -0.882 52.203 53.050 0.057 0.000 0.819 195 N CB 1.180 39.392 38.487 -0.457 0.000 1.521 195 N HN 0.852 nan 8.380 nan 0.000 0.497 196 K N -2.241 118.190 120.400 0.051 0.000 2.575 196 K HA 0.599 4.919 4.320 0.000 0.000 0.279 196 K C -3.334 173.262 176.600 -0.007 0.000 0.969 196 K CA -1.614 54.690 56.287 0.029 0.000 0.868 196 K CB 1.583 34.103 32.500 0.034 0.000 1.457 196 K HN 0.250 nan 8.250 nan 0.000 0.426 197 P HA -0.006 nan 4.420 nan 0.000 0.269 197 P C -0.821 176.544 177.300 0.109 0.000 1.215 197 P CA -0.121 62.982 63.100 0.005 0.000 0.780 197 P CB 0.090 31.785 31.700 -0.008 0.000 0.898 198 Y N 1.179 121.442 120.300 -0.062 0.000 2.805 198 Y HA -0.062 4.488 4.550 -0.000 0.000 0.337 198 Y C 1.619 177.481 175.900 -0.063 0.000 1.252 198 Y CA 0.187 58.254 58.100 -0.056 0.000 1.515 198 Y CB -0.197 38.237 38.460 -0.043 0.000 1.305 198 Y HN 0.354 nan 8.280 nan 0.000 0.600 199 K N 0.000 120.419 120.400 0.032 0.000 2.780 199 K HA 0.000 4.320 4.320 0.000 0.000 0.191 199 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 199 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543