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 1gxc_1_D DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVD 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.301 177.300 0.002 0.000 1.155 92 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 92 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 93 W N 1.594 122.891 121.300 -0.005 0.000 2.942 93 W HA 0.642 5.302 4.660 -0.000 0.000 0.263 93 W C -0.321 176.180 176.519 -0.030 0.000 1.296 93 W CA 0.446 57.783 57.345 -0.014 0.000 1.504 93 W CB -0.118 29.326 29.460 -0.027 0.000 1.096 93 W HN 0.555 nan 8.180 nan 0.000 0.639 94 A N 1.135 123.621 122.820 -0.558 0.000 2.609 94 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 94 A C -1.408 175.849 177.584 -0.545 0.000 1.096 94 A CA -1.034 50.649 52.037 -0.590 0.000 0.684 94 A CB 2.013 20.575 19.000 -0.730 0.000 1.282 94 A HN 0.137 nan 8.150 nan 0.000 0.412 95 R N 0.957 121.186 120.500 -0.450 0.000 2.604 95 R HA 0.639 4.979 4.340 -0.000 0.000 0.281 95 R C -2.047 174.130 176.300 -0.205 0.000 1.020 95 R CA -0.609 55.341 56.100 -0.250 0.000 0.899 95 R CB 1.319 31.558 30.300 -0.101 0.000 1.205 95 R HN 0.706 nan 8.270 nan 0.000 0.450 96 L N 3.739 124.895 121.223 -0.112 0.000 2.296 96 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 96 L C -0.868 176.143 176.870 0.235 0.000 1.023 96 L CA -0.791 54.027 54.840 -0.036 0.000 0.812 96 L CB 1.355 43.270 42.059 -0.241 0.000 1.223 96 L HN 0.594 nan 8.230 nan 0.000 0.421 97 W N 4.218 125.547 121.300 0.049 0.000 2.314 97 W HA 0.581 5.241 4.660 -0.000 0.000 0.310 97 W C -0.199 176.426 176.519 0.178 0.000 1.075 97 W CA -1.415 56.011 57.345 0.135 0.000 1.253 97 W CB 1.212 30.760 29.460 0.146 0.000 1.238 97 W HN 0.495 nan 8.180 nan 0.000 0.440 98 A N 6.756 129.748 122.820 0.286 0.000 2.409 98 A HA 0.368 4.688 4.320 -0.000 0.000 0.267 98 A C 0.165 177.502 177.584 -0.411 0.000 1.127 98 A CA -0.171 51.837 52.037 -0.048 0.000 0.795 98 A CB 0.362 19.455 19.000 0.156 0.000 1.061 98 A HN 0.803 nan 8.150 nan 0.000 0.502 99 L N 1.280 122.195 121.223 -0.514 0.000 2.728 99 L HA 0.277 4.617 4.340 -0.000 0.000 0.238 99 L C 0.711 177.383 176.870 -0.330 0.000 1.143 99 L CA 0.281 54.799 54.840 -0.536 0.000 0.937 99 L CB -0.180 41.569 42.059 -0.517 0.000 1.225 99 L HN 0.842 nan 8.230 nan 0.000 0.507 100 Q N 0.336 119.996 119.800 -0.234 0.000 2.309 100 Q HA 0.233 4.573 4.340 -0.000 0.000 0.273 100 Q C -1.410 174.630 176.000 0.066 0.000 1.040 100 Q CA -0.791 54.963 55.803 -0.082 0.000 0.834 100 Q CB 2.500 31.182 28.738 -0.093 0.000 1.345 100 Q HN 0.035 nan 8.270 nan 0.000 0.414 101 D N 1.297 121.729 120.400 0.055 0.000 2.423 101 D HA 0.275 4.915 4.640 -0.000 0.000 0.238 101 D C 0.977 177.322 176.300 0.075 0.000 1.142 101 D CA 1.740 55.779 54.000 0.064 0.000 0.884 101 D CB 1.218 42.033 40.800 0.026 0.000 1.199 101 D HN 0.900 nan 8.370 nan 0.000 0.438 102 G N 0.417 109.230 108.800 0.021 0.000 2.238 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 102 G C -0.018 174.737 174.900 -0.243 0.000 0.996 102 G CA -0.491 44.525 45.100 -0.141 0.000 0.632 102 G HN 0.379 nan 8.290 nan 0.000 0.503 103 F N 1.555 121.542 119.950 0.062 0.000 2.508 103 F HA 0.808 5.335 4.527 -0.000 0.000 0.325 103 F C 0.584 176.533 175.800 0.248 0.000 1.090 103 F CA -0.342 57.768 58.000 0.183 0.000 0.945 103 F CB 2.132 41.155 39.000 0.038 0.000 1.156 103 F HN 0.306 nan 8.300 nan 0.000 0.463 104 A N 2.541 125.699 122.820 0.562 0.000 2.282 104 A HA 0.479 4.799 4.320 -0.000 0.000 0.319 104 A C -0.264 177.680 177.584 0.600 0.000 1.121 104 A CA -0.765 51.535 52.037 0.438 0.000 0.836 104 A CB 0.419 19.575 19.000 0.260 0.000 1.146 104 A HN 0.907 nan 8.150 nan 0.000 0.494 105 N N -1.002 117.953 118.700 0.424 0.000 2.371 105 N HA 0.399 5.139 4.740 -0.000 0.000 0.243 105 N C -0.947 174.766 175.510 0.338 0.000 1.287 105 N CA -0.101 53.186 53.050 0.394 0.000 0.911 105 N CB 0.568 39.235 38.487 0.299 0.000 1.142 105 N HN 0.477 nan 8.380 nan 0.000 0.451 106 L N 0.467 121.816 121.223 0.210 0.000 2.464 106 L HA 0.316 4.656 4.340 -0.000 0.000 0.266 106 L C -1.327 175.496 176.870 -0.078 0.000 0.965 106 L CA -0.423 54.466 54.840 0.081 0.000 0.833 106 L CB 1.973 44.052 42.059 0.035 0.000 1.296 106 L HN 0.467 nan 8.230 nan 0.000 0.405 107 E N 4.005 124.138 120.200 -0.112 0.000 2.109 107 E HA 0.269 4.619 4.350 -0.000 0.000 0.278 107 E C -1.003 175.407 176.600 -0.317 0.000 0.954 107 E CA -0.556 55.736 56.400 -0.180 0.000 0.779 107 E CB 1.276 30.921 29.700 -0.091 0.000 1.093 107 E HN 0.617 nan 8.360 nan 0.000 0.401 108 C N 3.824 122.807 119.300 -0.527 0.000 2.540 108 C HA 0.099 4.559 4.460 -0.000 0.000 0.377 108 C C 1.737 176.457 174.990 -0.451 0.000 1.274 108 C CA -0.317 58.259 59.018 -0.737 0.000 1.718 108 C CB -0.759 26.197 27.740 -1.308 0.000 2.391 108 C HN 0.645 nan 8.230 nan 0.000 0.565 109 V N 3.535 123.528 119.914 0.131 0.000 2.840 109 V HA 0.066 4.186 4.120 -0.000 0.000 0.234 109 V C 1.109 177.493 176.094 0.483 0.000 1.159 109 V CA 0.811 63.273 62.300 0.269 0.000 1.194 109 V CB -0.275 31.670 31.823 0.203 0.000 0.971 109 V HN 0.716 nan 8.190 nan 0.000 0.494 110 N N 1.404 120.366 118.700 0.436 0.000 2.288 110 N HA 0.138 4.878 4.740 -0.000 0.000 0.237 110 N C 0.705 176.463 175.510 0.413 0.000 1.311 110 N CA 0.794 53.971 53.050 0.211 0.000 0.909 110 N CB 0.199 38.583 38.487 -0.172 0.000 1.167 110 N HN 0.450 nan 8.380 nan 0.000 0.476 111 D N -1.113 119.389 120.400 0.169 0.000 2.349 111 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 111 D C 0.355 176.797 176.300 0.238 0.000 1.029 111 D CA 0.320 54.408 54.000 0.147 0.000 0.879 111 D CB -0.055 40.745 40.800 0.002 0.000 0.906 111 D HN 0.477 nan 8.370 nan 0.000 0.528 112 N N -1.206 117.552 118.700 0.096 0.000 2.431 112 N HA 0.378 5.118 4.740 -0.000 0.000 0.275 112 N C -2.301 173.060 175.510 -0.249 0.000 1.091 112 N CA -0.274 52.809 53.050 0.056 0.000 0.922 112 N CB 1.855 40.312 38.487 -0.050 0.000 1.666 112 N HN 0.129 nan 8.380 nan 0.000 0.484 113 Y N 1.043 121.338 120.300 -0.008 0.000 2.396 113 Y HA 0.405 4.955 4.550 -0.000 0.000 0.332 113 Y C -0.996 174.702 175.900 -0.336 0.000 1.034 113 Y CA -0.632 57.371 58.100 -0.161 0.000 1.057 113 Y CB 1.374 39.728 38.460 -0.178 0.000 1.220 113 Y HN 0.419 nan 8.280 nan 0.000 0.440 114 W N 3.709 124.875 121.300 -0.222 0.000 2.496 114 W HA 0.649 5.309 4.660 -0.000 0.000 0.327 114 W C -1.270 174.932 176.519 -0.529 0.000 1.086 114 W CA -0.521 56.680 57.345 -0.239 0.000 1.222 114 W CB 1.018 30.365 29.460 -0.188 0.000 1.304 114 W HN 0.269 nan 8.180 nan 0.000 0.547 115 F N 2.410 122.259 119.950 -0.168 0.000 2.493 115 F HA 0.790 5.317 4.527 -0.000 0.000 0.329 115 F C 0.670 176.198 175.800 -0.453 0.000 1.126 115 F CA -0.794 56.956 58.000 -0.416 0.000 0.937 115 F CB 1.633 40.049 39.000 -0.973 0.000 1.146 115 F HN 0.410 nan 8.300 nan 0.000 0.442 116 G N 2.267 110.627 108.800 -0.734 0.000 2.349 116 G HA2 0.226 4.186 3.960 -0.000 0.000 0.294 116 G HA3 0.226 4.186 3.960 -0.000 0.000 0.294 116 G C -0.243 174.360 174.900 -0.495 0.000 1.380 116 G CA -0.972 43.768 45.100 -0.600 0.000 0.811 116 G HN 0.466 nan 8.290 nan 0.000 0.519 117 R N -0.618 119.865 120.500 -0.028 0.000 2.148 117 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 117 R C 0.441 176.784 176.300 0.072 0.000 1.088 117 R CA 0.335 56.527 56.100 0.152 0.000 0.985 117 R CB 0.071 30.469 30.300 0.163 0.000 0.880 117 R HN 0.510 nan 8.270 nan 0.000 0.451 118 D N 1.267 121.665 120.400 -0.002 0.000 2.455 118 D HA -0.039 4.601 4.640 -0.000 0.000 0.241 118 D C 0.426 176.702 176.300 -0.041 0.000 1.138 118 D CA 0.445 54.428 54.000 -0.028 0.000 0.877 118 D CB 1.021 41.774 40.800 -0.077 0.000 1.187 118 D HN -0.029 nan 8.370 nan 0.000 0.451 119 K N 1.215 121.600 120.400 -0.026 0.000 2.362 119 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 119 K C 1.920 178.488 176.600 -0.053 0.000 1.046 119 K CA 0.743 57.014 56.287 -0.028 0.000 0.952 119 K CB 0.086 32.578 32.500 -0.014 0.000 0.753 119 K HN 0.376 nan 8.250 nan 0.000 0.466 120 S N 0.521 116.172 115.700 -0.081 0.000 2.387 120 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 120 S C 1.150 175.686 174.600 -0.106 0.000 1.026 120 S CA 0.054 58.191 58.200 -0.104 0.000 0.972 120 S CB -0.498 62.613 63.200 -0.148 0.000 0.814 120 S HN 0.242 nan 8.310 nan 0.000 0.477 121 C N 3.137 122.368 119.300 -0.115 0.000 2.563 121 C HA 0.168 4.628 4.460 -0.000 0.000 0.411 121 C C 1.850 176.817 174.990 -0.039 0.000 1.386 121 C CA -0.238 58.743 59.018 -0.062 0.000 1.703 121 C CB -0.451 27.243 27.740 -0.077 0.000 2.596 121 C HN 0.589 nan 8.230 nan 0.000 0.605 122 E N 0.309 120.508 120.200 -0.003 0.000 2.118 122 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 122 E C 0.182 176.790 176.600 0.013 0.000 0.992 122 E CA 1.235 57.642 56.400 0.012 0.000 0.804 122 E CB -0.054 29.672 29.700 0.043 0.000 0.741 122 E HN 0.789 nan 8.360 nan 0.000 0.458 123 Y N -0.093 120.061 120.300 -0.242 0.000 2.356 123 Y HA 0.328 4.878 4.550 -0.000 0.000 0.334 123 Y C -1.130 174.682 175.900 -0.146 0.000 0.958 123 Y CA -1.286 56.687 58.100 -0.212 0.000 1.196 123 Y CB 0.978 39.119 38.460 -0.532 0.000 1.137 123 Y HN -0.067 nan 8.280 nan 0.000 0.485 124 C N 8.143 127.344 119.300 -0.165 0.000 2.298 124 C HA 0.454 4.914 4.460 -0.000 0.000 0.323 124 C C -0.179 174.899 174.990 0.147 0.000 1.284 124 C CA -0.942 58.041 59.018 -0.058 0.000 1.577 124 C CB -1.083 26.631 27.740 -0.044 0.000 2.249 124 C HN 0.898 nan 8.230 nan 0.000 0.497 125 F N 5.593 125.701 119.950 0.263 0.000 2.604 125 F HA 0.138 4.665 4.527 -0.000 0.000 0.337 125 F C 0.970 176.923 175.800 0.254 0.000 1.294 125 F CA -0.107 58.076 58.000 0.305 0.000 1.066 125 F CB 0.213 39.505 39.000 0.485 0.000 1.391 125 F HN 0.784 nan 8.300 nan 0.000 0.652 126 D N -1.209 119.325 120.400 0.223 0.000 2.335 126 D HA -0.029 4.611 4.640 -0.000 0.000 0.284 126 D C 0.281 176.557 176.300 -0.041 0.000 1.096 126 D CA -0.274 53.778 54.000 0.086 0.000 0.844 126 D CB -0.318 40.516 40.800 0.057 0.000 1.454 126 D HN 0.089 nan 8.370 nan 0.000 0.526 127 E N 2.065 122.230 120.200 -0.058 0.000 3.250 127 E HA -0.063 4.287 4.350 -0.000 0.000 0.244 127 E C -1.576 174.940 176.600 -0.141 0.000 0.931 127 E CA -0.444 55.899 56.400 -0.095 0.000 0.954 127 E CB 0.711 30.339 29.700 -0.119 0.000 0.894 127 E HN 0.050 nan 8.360 nan 0.000 0.560 128 P HA -0.242 nan 4.420 nan 0.000 0.217 128 P C 1.461 178.670 177.300 -0.153 0.000 1.158 128 P CA 1.111 64.138 63.100 -0.121 0.000 0.887 128 P CB -0.006 31.649 31.700 -0.075 0.000 0.792 129 L N -1.428 119.720 121.223 -0.126 0.000 2.079 129 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 129 L C 2.156 178.923 176.870 -0.173 0.000 1.081 129 L CA 1.446 56.214 54.840 -0.120 0.000 0.752 129 L CB -0.720 41.289 42.059 -0.083 0.000 0.896 129 L HN -0.082 nan 8.230 nan 0.000 0.433 130 L N 0.211 121.291 121.223 -0.239 0.000 2.072 130 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 130 L C 2.281 178.837 176.870 -0.523 0.000 1.079 130 L CA 1.599 56.251 54.840 -0.313 0.000 0.752 130 L CB -0.544 41.293 42.059 -0.370 0.000 0.906 130 L HN 0.119 nan 8.230 nan 0.000 0.436 131 K N 0.047 120.011 120.400 -0.725 0.000 2.640 131 K HA -0.079 4.241 4.320 -0.000 0.000 0.193 131 K C 0.617 176.949 176.600 -0.446 0.000 1.036 131 K CA 0.612 56.284 56.287 -1.024 0.000 0.962 131 K CB -0.121 32.039 32.500 -0.566 0.000 0.791 131 K HN 0.448 nan 8.250 nan 0.000 0.491 132 R N -0.568 119.772 120.500 -0.268 0.000 2.590 132 R HA 0.029 4.369 4.340 -0.000 0.000 0.410 132 R C 1.038 177.299 176.300 -0.066 0.000 1.010 132 R CA 0.240 56.270 56.100 -0.116 0.000 1.155 132 R CB 0.774 31.019 30.300 -0.093 0.000 1.455 132 R HN 0.117 nan 8.270 nan 0.000 0.567 133 T N -2.670 111.847 114.554 -0.062 0.000 3.086 133 T HA 0.101 4.450 4.350 -0.000 0.000 0.250 133 T C 0.514 175.213 174.700 -0.001 0.000 1.074 133 T CA 0.267 62.353 62.100 -0.024 0.000 0.988 133 T CB 0.234 69.088 68.868 -0.024 0.000 0.988 133 T HN 0.018 nan 8.240 nan 0.000 0.530 134 D N 1.246 121.663 120.400 0.027 0.000 3.671 134 D HA -0.208 4.432 4.640 -0.000 0.000 0.204 134 D C 1.217 177.476 176.300 -0.067 0.000 1.267 134 D CA 2.200 56.201 54.000 0.003 0.000 2.305 134 D CB -1.249 39.545 40.800 -0.010 0.000 1.237 134 D HN 0.425 nan 8.370 nan 0.000 0.443 135 K N -0.270 120.065 120.400 -0.107 0.000 2.113 135 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 135 K C 2.126 178.311 176.600 -0.692 0.000 1.047 135 K CA 1.671 57.792 56.287 -0.276 0.000 0.928 135 K CB -0.370 32.036 32.500 -0.156 0.000 0.716 135 K HN 0.435 nan 8.250 nan 0.000 0.446 136 Y N 1.727 121.675 120.300 -0.586 0.000 2.283 136 Y HA -0.278 4.272 4.550 -0.000 0.000 0.285 136 Y C 1.867 177.576 175.900 -0.318 0.000 1.176 136 Y CA 1.439 59.230 58.100 -0.514 0.000 1.229 136 Y CB 0.037 38.415 38.460 -0.136 0.000 0.975 136 Y HN -0.049 nan 8.280 nan 0.000 0.537 137 R N -0.365 119.981 120.500 -0.257 0.000 2.189 137 R HA -0.067 4.273 4.340 -0.000 0.000 0.218 137 R C 2.031 178.228 176.300 -0.171 0.000 1.074 137 R CA 1.508 57.498 56.100 -0.183 0.000 0.991 137 R CB -0.886 29.392 30.300 -0.037 0.000 0.883 137 R HN 0.574 nan 8.270 nan 0.000 0.457 138 T N -2.799 111.612 114.554 -0.238 0.000 3.107 138 T HA 0.110 4.460 4.350 -0.000 0.000 0.249 138 T C 0.714 175.521 174.700 0.179 0.000 1.096 138 T CA -0.160 61.915 62.100 -0.042 0.000 1.012 138 T CB -0.200 68.662 68.868 -0.009 0.000 0.977 138 T HN 0.069 nan 8.240 nan 0.000 0.527 139 Y N 1.333 121.713 120.300 0.133 0.000 2.320 139 Y HA 0.518 5.068 4.550 -0.000 0.000 0.324 139 Y C 0.951 177.070 175.900 0.364 0.000 1.190 139 Y CA -1.501 56.795 58.100 0.327 0.000 1.215 139 Y CB 1.141 39.748 38.460 0.246 0.000 1.221 139 Y HN 0.041 nan 8.280 nan 0.000 0.486 140 S N 1.343 117.522 115.700 0.799 0.000 2.652 140 S HA 0.128 4.598 4.470 -0.000 0.000 0.270 140 S C 0.954 175.743 174.600 0.315 0.000 1.243 140 S CA -0.880 57.565 58.200 0.409 0.000 0.999 140 S CB 1.319 64.675 63.200 0.259 0.000 0.973 140 S HN 0.627 nan 8.310 nan 0.000 0.544 141 K N 0.943 121.441 120.400 0.163 0.000 2.097 141 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 141 K C 0.052 176.681 176.600 0.048 0.000 1.049 141 K CA 1.164 57.501 56.287 0.083 0.000 0.933 141 K CB 0.020 32.539 32.500 0.031 0.000 0.717 141 K HN 0.325 nan 8.250 nan 0.000 0.442 142 K N 0.123 120.573 120.400 0.084 0.000 2.575 142 K HA 0.111 4.431 4.320 -0.000 0.000 0.236 142 K C -0.451 176.315 176.600 0.276 0.000 0.976 142 K CA -0.151 56.191 56.287 0.093 0.000 0.985 142 K CB 1.355 33.812 32.500 -0.071 0.000 1.198 142 K HN 0.076 nan 8.250 nan 0.000 0.464 143 H N 2.145 121.386 119.070 0.284 0.000 2.320 143 H HA 0.120 4.676 4.556 -0.000 0.000 0.309 143 H C 0.008 175.685 175.328 0.581 0.000 1.057 143 H CA 1.515 57.833 56.048 0.450 0.000 1.374 143 H CB 0.420 30.546 29.762 0.607 0.000 1.421 143 H HN 0.494 nan 8.280 nan 0.000 0.532 144 F N -1.239 119.029 119.950 0.531 0.000 2.779 144 F HA 0.515 5.042 4.527 -0.000 0.000 0.316 144 F C -1.554 174.448 175.800 0.338 0.000 1.164 144 F CA -1.480 56.750 58.000 0.384 0.000 0.924 144 F CB 1.252 40.412 39.000 0.266 0.000 1.348 144 F HN -0.010 nan 8.300 nan 0.000 0.467 145 R N 1.284 121.898 120.500 0.190 0.000 2.808 145 R HA 0.852 5.192 4.340 -0.000 0.000 0.272 145 R C -2.188 174.287 176.300 0.293 0.000 0.995 145 R CA -0.947 55.142 56.100 -0.019 0.000 0.917 145 R CB 2.427 32.208 30.300 -0.865 0.000 1.217 145 R HN 0.838 nan 8.270 nan 0.000 0.471 146 I N 2.828 123.623 120.570 0.374 0.000 2.465 146 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 146 I C -1.006 175.390 176.117 0.466 0.000 1.014 146 I CA -0.936 60.559 61.300 0.325 0.000 1.093 146 I CB 1.663 39.863 38.000 0.333 0.000 1.267 146 I HN 0.704 nan 8.210 nan 0.000 0.431 147 F N 3.627 123.746 119.950 0.282 0.000 2.711 147 F HA 0.739 5.266 4.527 -0.000 0.000 0.313 147 F C -0.961 174.966 175.800 0.212 0.000 1.141 147 F CA -1.176 56.979 58.000 0.258 0.000 0.941 147 F CB 1.225 40.270 39.000 0.076 0.000 1.349 147 F HN 0.198 nan 8.300 nan 0.000 0.464 148 R N 0.397 121.012 120.500 0.191 0.000 2.758 148 R HA 0.740 5.080 4.340 -0.000 0.000 0.265 148 R C -1.362 175.127 176.300 0.314 0.000 1.016 148 R CA -0.973 55.103 56.100 -0.039 0.000 1.040 148 R CB 1.879 31.813 30.300 -0.609 0.000 1.152 148 R HN 0.845 nan 8.270 nan 0.000 0.503 149 E N 0.169 120.610 120.200 0.401 0.000 2.422 149 E HA 0.140 4.490 4.350 -0.000 0.000 0.289 149 E C -1.553 175.146 176.600 0.165 0.000 0.985 149 E CA -0.471 56.132 56.400 0.337 0.000 0.812 149 E CB 2.356 32.258 29.700 0.338 0.000 1.226 149 E HN 0.167 nan 8.360 nan 0.000 0.419 150 V N 2.786 122.627 119.914 -0.122 0.000 2.508 150 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 150 V C 0.908 176.942 176.094 -0.100 0.000 1.041 150 V CA 0.490 62.588 62.300 -0.336 0.000 1.016 150 V CB 0.951 32.495 31.823 -0.466 0.000 0.984 150 V HN 0.726 nan 8.190 nan 0.000 0.478 151 G N 5.318 114.080 108.800 -0.063 0.000 2.583 151 G HA2 0.437 4.397 3.960 -0.000 0.000 0.280 151 G HA3 0.437 4.397 3.960 -0.000 0.000 0.280 151 G C -1.324 173.561 174.900 -0.025 0.000 1.376 151 G CA -0.734 44.365 45.100 -0.000 0.000 1.043 151 G HN 0.571 nan 8.290 nan 0.000 0.538 152 P HA 0.015 nan 4.420 nan 0.000 0.231 152 P C 0.619 177.908 177.300 -0.018 0.000 1.158 152 P CA 1.017 64.111 63.100 -0.010 0.000 0.763 152 P CB 0.324 32.026 31.700 0.003 0.000 0.805 153 K N -0.648 119.738 120.400 -0.024 0.000 2.478 153 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 153 K C 0.158 176.735 176.600 -0.040 0.000 1.033 153 K CA -0.263 56.009 56.287 -0.024 0.000 1.091 153 K CB -0.168 32.323 32.500 -0.014 0.000 0.844 153 K HN -0.174 nan 8.250 nan 0.000 0.507 154 N N 0.870 119.531 118.700 -0.065 0.000 2.747 154 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 154 N C -1.661 173.781 175.510 -0.113 0.000 1.107 154 N CA 0.836 53.828 53.050 -0.096 0.000 0.707 154 N CB -1.000 37.448 38.487 -0.064 0.000 1.054 154 N HN 0.065 nan 8.380 nan 0.000 0.555 155 S N -0.244 115.389 115.700 -0.112 0.000 2.542 155 S HA 0.448 4.918 4.470 -0.000 0.000 0.293 155 S C -0.663 173.864 174.600 -0.121 0.000 1.089 155 S CA -0.636 57.515 58.200 -0.081 0.000 0.961 155 S CB 0.984 64.181 63.200 -0.005 0.000 1.062 155 S HN 0.237 nan 8.310 nan 0.000 0.483 156 Y N 1.454 121.732 120.300 -0.037 0.000 2.497 156 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 156 Y C 0.342 176.202 175.900 -0.066 0.000 1.199 156 Y CA 0.341 58.399 58.100 -0.070 0.000 1.425 156 Y CB 0.341 38.707 38.460 -0.156 0.000 1.291 156 Y HN 0.423 nan 8.280 nan 0.000 0.562 157 I N 2.757 123.386 120.570 0.099 0.000 2.498 157 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 157 I C -0.450 175.545 176.117 -0.203 0.000 1.032 157 I CA -0.898 60.346 61.300 -0.093 0.000 1.073 157 I CB 1.674 39.553 38.000 -0.200 0.000 1.251 157 I HN 0.640 nan 8.210 nan 0.000 0.426 158 A N 6.150 128.825 122.820 -0.242 0.000 2.340 158 A HA 0.702 5.022 4.320 -0.000 0.000 0.268 158 A C -1.366 175.866 177.584 -0.586 0.000 1.100 158 A CA 0.165 52.081 52.037 -0.200 0.000 0.803 158 A CB 0.302 19.383 19.000 0.135 0.000 1.043 158 A HN 0.621 nan 8.150 nan 0.000 0.488 159 Y N -0.207 119.798 120.300 -0.492 0.000 2.581 159 Y HA 0.658 5.208 4.550 -0.000 0.000 0.345 159 Y C -0.223 175.324 175.900 -0.589 0.000 1.036 159 Y CA -0.618 57.104 58.100 -0.630 0.000 1.042 159 Y CB 2.176 40.061 38.460 -0.958 0.000 1.289 159 Y HN 0.696 nan 8.280 nan 0.000 0.471 160 I N 1.283 121.736 120.570 -0.195 0.000 2.608 160 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 160 I C -1.387 174.769 176.117 0.065 0.000 1.049 160 I CA -0.499 60.758 61.300 -0.072 0.000 1.063 160 I CB 1.927 39.838 38.000 -0.147 0.000 1.248 160 I HN 0.777 nan 8.210 nan 0.000 0.424 161 E N 5.279 125.612 120.200 0.220 0.000 2.256 161 E HA 0.247 4.597 4.350 -0.000 0.000 0.268 161 E C -1.801 175.013 176.600 0.357 0.000 0.877 161 E CA -0.738 55.826 56.400 0.273 0.000 0.757 161 E CB 1.510 31.456 29.700 0.410 0.000 1.183 161 E HN 0.535 nan 8.360 nan 0.000 0.418 162 D N 2.225 122.745 120.400 0.200 0.000 2.249 162 D HA 0.166 4.806 4.640 -0.000 0.000 0.246 162 D C -0.244 176.135 176.300 0.132 0.000 1.114 162 D CA -0.026 54.084 54.000 0.184 0.000 0.854 162 D CB 0.667 41.462 40.800 -0.009 0.000 1.132 162 D HN 0.576 nan 8.370 nan 0.000 0.461 163 H N 1.262 120.421 119.070 0.148 0.000 2.785 163 H HA 0.146 4.702 4.556 -0.000 0.000 0.268 163 H C 0.170 175.517 175.328 0.032 0.000 1.153 163 H CA -0.272 55.856 56.048 0.133 0.000 1.111 163 H CB 0.703 30.631 29.762 0.276 0.000 1.633 163 H HN 0.366 nan 8.280 nan 0.000 0.576 164 S N -0.385 115.310 115.700 -0.008 0.000 2.646 164 S HA 0.321 4.791 4.470 -0.000 0.000 0.276 164 S C 1.537 176.089 174.600 -0.080 0.000 1.222 164 S CA -0.141 57.949 58.200 -0.183 0.000 1.014 164 S CB 2.078 64.788 63.200 -0.817 0.000 0.991 164 S HN 0.247 nan 8.310 nan 0.000 0.533 165 G N 1.310 110.098 108.800 -0.021 0.000 2.402 165 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 165 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 165 G C 1.091 176.019 174.900 0.046 0.000 1.162 165 G CA 0.246 45.363 45.100 0.027 0.000 0.777 165 G HN 0.711 nan 8.290 nan 0.000 0.539 166 N N 0.567 119.321 118.700 0.090 0.000 2.356 166 N HA 0.234 4.974 4.740 -0.000 0.000 0.178 166 N C 0.943 176.552 175.510 0.164 0.000 1.075 166 N CA 0.970 54.115 53.050 0.159 0.000 0.889 166 N CB 1.009 39.644 38.487 0.247 0.000 0.999 166 N HN 0.485 nan 8.380 nan 0.000 0.464 167 G N -0.248 108.578 108.800 0.042 0.000 2.576 167 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 167 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 167 G C -1.123 173.753 174.900 -0.039 0.000 1.242 167 G CA -0.873 44.135 45.100 -0.152 0.000 0.819 167 G HN 0.004 nan 8.290 nan 0.000 0.655 168 T N 1.270 115.662 114.554 -0.270 0.000 2.807 168 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 168 T C -0.729 173.721 174.700 -0.417 0.000 0.993 168 T CA -0.132 61.886 62.100 -0.137 0.000 0.970 168 T CB 0.871 69.673 68.868 -0.111 0.000 0.950 168 T HN 0.482 nan 8.240 nan 0.000 0.441 169 F N 1.532 121.416 119.950 -0.111 0.000 2.532 169 F HA 0.649 5.176 4.527 -0.000 0.000 0.321 169 F C -0.151 175.555 175.800 -0.157 0.000 1.089 169 F CA -1.103 56.834 58.000 -0.106 0.000 0.926 169 F CB 1.650 40.606 39.000 -0.074 0.000 1.168 169 F HN 0.161 nan 8.300 nan 0.000 0.459 170 V N 3.192 123.123 119.914 0.029 0.000 2.448 170 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 170 V C -0.019 176.074 176.094 -0.002 0.000 1.025 170 V CA -1.156 61.117 62.300 -0.045 0.000 0.859 170 V CB 1.345 33.109 31.823 -0.099 0.000 0.988 170 V HN 0.858 nan 8.190 nan 0.000 0.431 171 N N 3.101 121.788 118.700 -0.021 0.000 2.678 171 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 171 N C 0.872 176.385 175.510 0.005 0.000 1.119 171 N CA 1.519 54.560 53.050 -0.015 0.000 0.718 171 N CB -0.839 37.639 38.487 -0.014 0.000 1.060 171 N HN 1.018 nan 8.380 nan 0.000 0.552 172 T N -2.144 112.432 114.554 0.036 0.000 6.012 172 T HA -0.189 4.161 4.350 -0.000 0.000 0.275 172 T C -0.266 174.537 174.700 0.172 0.000 2.192 172 T CA 1.246 63.367 62.100 0.034 0.000 3.727 172 T CB -0.643 68.217 68.868 -0.014 0.000 0.778 172 T HN 0.543 nan 8.240 nan 0.000 0.875 173 E N 1.042 121.342 120.200 0.166 0.000 2.227 173 E HA 0.496 4.846 4.350 -0.000 0.000 0.282 173 E C -0.243 176.447 176.600 0.150 0.000 1.015 173 E CA -0.674 55.818 56.400 0.153 0.000 0.823 173 E CB 1.427 31.157 29.700 0.050 0.000 1.081 173 E HN 0.240 nan 8.360 nan 0.000 0.396 174 L N 4.281 125.552 121.223 0.080 0.000 2.462 174 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 174 L C 0.598 177.323 176.870 -0.242 0.000 1.166 174 L CA 0.418 55.047 54.840 -0.351 0.000 0.880 174 L CB 1.010 42.889 42.059 -0.299 0.000 1.142 174 L HN 0.505 nan 8.230 nan 0.000 0.473 175 V N 4.526 124.259 119.914 -0.302 0.000 2.379 175 V HA 0.212 4.332 4.120 -0.000 0.000 0.245 175 V C 1.237 177.241 176.094 -0.150 0.000 1.044 175 V CA 1.007 63.202 62.300 -0.175 0.000 1.036 175 V CB -1.641 30.092 31.823 -0.150 0.000 0.664 175 V HN 1.239 nan 8.190 nan 0.000 0.453 176 G N 0.470 109.151 108.800 -0.197 0.000 2.721 176 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 176 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 176 G C -0.435 174.397 174.900 -0.113 0.000 1.236 176 G CA -0.189 44.826 45.100 -0.141 0.000 0.786 176 G HN 0.461 nan 8.290 nan 0.000 0.616 177 K N 0.779 121.120 120.400 -0.100 0.000 2.451 177 K HA 0.439 4.759 4.320 -0.000 0.000 0.280 177 K C 1.643 178.171 176.600 -0.121 0.000 1.020 177 K CA 1.450 57.676 56.287 -0.102 0.000 1.008 177 K CB -0.017 32.440 32.500 -0.073 0.000 0.917 177 K HN 2.331 nan 8.250 nan 0.000 0.478 178 G N 3.080 111.757 108.800 -0.205 0.000 2.199 178 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 178 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 178 G C -0.264 174.558 174.900 -0.131 0.000 0.982 178 G CA 0.365 45.337 45.100 -0.214 0.000 0.632 178 G HN 0.582 nan 8.290 nan 0.000 0.529 179 K N 0.402 120.748 120.400 -0.089 0.000 2.095 179 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 179 K C 0.575 177.180 176.600 0.009 0.000 0.977 179 K CA -0.724 55.541 56.287 -0.036 0.000 0.900 179 K CB 0.956 33.433 32.500 -0.039 0.000 1.060 179 K HN 0.521 nan 8.250 nan 0.000 0.449 180 R N 0.777 121.298 120.500 0.035 0.000 2.854 180 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 180 R C -0.890 175.452 176.300 0.070 0.000 0.994 180 R CA -1.194 54.952 56.100 0.077 0.000 0.945 180 R CB 2.008 32.379 30.300 0.119 0.000 1.194 180 R HN 0.580 nan 8.270 nan 0.000 0.476 181 R N 1.474 122.028 120.500 0.090 0.000 2.561 181 R HA 0.353 4.693 4.340 -0.000 0.000 0.266 181 R C -2.987 173.332 176.300 0.031 0.000 1.091 181 R CA -1.713 54.420 56.100 0.056 0.000 0.927 181 R CB 2.577 32.865 30.300 -0.020 0.000 1.240 181 R HN 0.458 nan 8.270 nan 0.000 0.449 182 P HA -0.005 nan 4.420 nan 0.000 0.266 182 P C -1.163 175.960 177.300 -0.294 0.000 1.195 182 P CA -0.248 62.649 63.100 -0.339 0.000 0.768 182 P CB 0.483 32.014 31.700 -0.283 0.000 0.838 183 L N 4.540 125.518 121.223 -0.408 0.000 2.301 183 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 183 L C -0.201 176.470 176.870 -0.332 0.000 1.022 183 L CA -0.274 54.297 54.840 -0.448 0.000 0.854 183 L CB -0.194 41.413 42.059 -0.754 0.000 1.226 183 L HN 0.212 nan 8.230 nan 0.000 0.429 184 N N 2.535 121.159 118.700 -0.127 0.000 2.434 184 N HA 0.137 4.877 4.740 -0.000 0.000 0.266 184 N C -0.346 175.316 175.510 0.254 0.000 1.223 184 N CA -0.482 52.602 53.050 0.056 0.000 0.972 184 N CB 0.481 38.982 38.487 0.023 0.000 1.207 184 N HN 0.579 nan 8.380 nan 0.000 0.525 185 N N 0.964 119.827 118.700 0.272 0.000 2.454 185 N HA -0.047 4.693 4.740 -0.000 0.000 0.260 185 N C -0.240 175.397 175.510 0.213 0.000 1.218 185 N CA 0.417 53.632 53.050 0.273 0.000 0.904 185 N CB 0.055 38.652 38.487 0.184 0.000 1.065 185 N HN 0.405 nan 8.380 nan 0.000 0.462 186 N N 0.224 119.041 118.700 0.196 0.000 3.031 186 N HA -0.172 4.568 4.740 -0.000 0.000 0.232 186 N C -1.306 174.235 175.510 0.051 0.000 0.958 186 N CA 0.559 53.687 53.050 0.130 0.000 0.964 186 N CB -1.526 37.061 38.487 0.167 0.000 1.086 186 N HN 0.422 nan 8.380 nan 0.000 0.558 187 S N 1.212 116.953 115.700 0.067 0.000 2.499 187 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 187 S C 0.293 174.867 174.600 -0.043 0.000 1.257 187 S CA -0.364 57.840 58.200 0.007 0.000 1.050 187 S CB 1.098 64.284 63.200 -0.023 0.000 0.937 187 S HN 0.060 nan 8.310 nan 0.000 0.490 188 E N 2.673 122.836 120.200 -0.062 0.000 2.259 188 E HA 0.328 4.678 4.350 -0.000 0.000 0.281 188 E C -0.624 175.912 176.600 -0.106 0.000 1.027 188 E CA -0.168 56.177 56.400 -0.091 0.000 0.838 188 E CB 0.969 30.614 29.700 -0.091 0.000 1.066 188 E HN 0.493 nan 8.360 nan 0.000 0.401 189 I N 2.348 122.841 120.570 -0.129 0.000 2.378 189 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 189 I C -0.205 175.805 176.117 -0.178 0.000 0.992 189 I CA -0.665 60.530 61.300 -0.176 0.000 1.154 189 I CB 1.568 39.417 38.000 -0.252 0.000 1.315 189 I HN 0.498 nan 8.210 nan 0.000 0.448 190 A N 7.616 130.375 122.820 -0.102 0.000 2.355 190 A HA 0.879 5.199 4.320 -0.000 0.000 0.324 190 A C -0.866 176.746 177.584 0.047 0.000 1.117 190 A CA -0.584 51.402 52.037 -0.085 0.000 0.785 190 A CB 1.258 20.200 19.000 -0.098 0.000 1.254 190 A HN 0.690 nan 8.150 nan 0.000 0.453 191 L N 1.692 122.909 121.223 -0.010 0.000 2.325 191 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 191 L C 0.886 177.954 176.870 0.331 0.000 1.004 191 L CA -0.369 54.536 54.840 0.108 0.000 0.823 191 L CB 1.366 43.201 42.059 -0.373 0.000 1.236 191 L HN 1.000 nan 8.230 nan 0.000 0.415 192 S N 2.120 118.151 115.700 0.552 0.000 2.061 192 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 192 S C -0.093 174.696 174.600 0.315 0.000 1.096 192 S CA 1.304 59.791 58.200 0.479 0.000 1.537 192 S CB -0.717 62.736 63.200 0.420 0.000 1.961 192 S HN 0.561 nan 8.310 nan 0.000 0.571 193 L N 0.517 121.769 121.223 0.049 0.000 2.541 193 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 193 L C 1.066 177.519 176.870 -0.695 0.000 0.966 193 L CA 0.124 54.800 54.840 -0.273 0.000 0.871 193 L CB 1.730 43.716 42.059 -0.122 0.000 1.232 193 L HN 0.069 nan 8.230 nan 0.000 0.408 194 S N 1.842 116.728 115.700 -1.357 0.000 2.511 194 S HA -0.309 4.161 4.470 -0.000 0.000 0.279 194 S C 1.583 175.866 174.600 -0.529 0.000 1.169 194 S CA 2.447 59.932 58.200 -1.193 0.000 1.101 194 S CB -0.093 62.726 63.200 -0.635 0.000 0.979 194 S HN 0.676 nan 8.310 nan 0.000 0.460 195 R N 0.562 120.853 120.500 -0.349 0.000 2.613 195 R HA 0.245 4.585 4.340 -0.000 0.000 0.361 195 R C 0.101 176.297 176.300 -0.174 0.000 1.072 195 R CA -0.085 55.888 56.100 -0.212 0.000 1.089 195 R CB -0.190 30.016 30.300 -0.156 0.000 1.343 195 R HN 0.448 nan 8.270 nan 0.000 0.571 196 N N 1.445 120.034 118.700 -0.184 0.000 3.229 196 N HA 0.049 4.789 4.740 -0.000 0.000 0.275 196 N C -0.875 174.529 175.510 -0.176 0.000 1.225 196 N CA -0.183 52.786 53.050 -0.135 0.000 1.119 196 N CB 0.359 38.805 38.487 -0.069 0.000 1.392 196 N HN -0.013 nan 8.380 nan 0.000 0.520 197 K N 0.960 121.242 120.400 -0.197 0.000 2.484 197 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 197 K C 0.627 177.000 176.600 -0.377 0.000 1.013 197 K CA -0.047 56.089 56.287 -0.252 0.000 1.029 197 K CB 1.487 33.851 32.500 -0.227 0.000 0.902 197 K HN 0.219 nan 8.250 nan 0.000 0.481 198 V N 3.348 122.945 119.914 -0.527 0.000 3.250 198 V HA 0.190 4.310 4.120 -0.000 0.000 0.240 198 V C -0.163 175.264 176.094 -1.111 0.000 1.275 198 V CA 0.319 62.028 62.300 -0.986 0.000 1.206 198 V CB 0.099 31.066 31.823 -1.426 0.000 0.976 198 V HN 0.552 nan 8.190 nan 0.000 0.467 199 F N -1.263 118.448 119.950 -0.399 0.000 2.613 199 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 199 F C -0.650 174.986 175.800 -0.273 0.000 1.075 199 F CA -1.051 56.762 58.000 -0.313 0.000 0.945 199 F CB 2.153 40.982 39.000 -0.284 0.000 1.310 199 F HN -0.362 nan 8.300 nan 0.000 0.467 200 V N 1.881 121.784 119.914 -0.018 0.000 2.604 200 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 200 V C -1.183 174.738 176.094 -0.288 0.000 1.043 200 V CA -0.880 61.306 62.300 -0.189 0.000 0.888 200 V CB 2.020 33.678 31.823 -0.275 0.000 0.995 200 V HN 0.574 nan 8.190 nan 0.000 0.429 201 F N 5.433 125.122 119.950 -0.435 0.000 2.415 201 F HA 0.719 5.246 4.527 -0.000 0.000 0.348 201 F C -0.950 174.594 175.800 -0.426 0.000 1.119 201 F CA -0.755 57.026 58.000 -0.366 0.000 1.069 201 F CB 0.721 39.583 39.000 -0.230 0.000 1.124 201 F HN 0.352 nan 8.300 nan 0.000 0.472 202 F N 4.364 123.871 119.950 -0.737 0.000 2.495 202 F HA 0.253 4.780 4.527 -0.000 0.000 0.327 202 F C -0.055 175.243 175.800 -0.835 0.000 1.103 202 F CA -1.093 56.565 58.000 -0.570 0.000 0.949 202 F CB 1.263 40.083 39.000 -0.299 0.000 1.142 202 F HN 0.376 nan 8.300 nan 0.000 0.457 203 D N 3.313 123.561 120.400 -0.255 0.000 2.277 203 D HA 0.254 4.894 4.640 -0.000 0.000 0.249 203 D C 0.273 176.542 176.300 -0.050 0.000 1.134 203 D CA 0.124 54.050 54.000 -0.123 0.000 0.863 203 D CB 1.343 42.193 40.800 0.083 0.000 1.143 203 D HN 0.533 nan 8.370 nan 0.000 0.458 204 L N 2.634 123.842 121.223 -0.026 0.000 2.693 204 L HA 0.062 4.402 4.340 -0.000 0.000 0.235 204 L C 1.884 178.781 176.870 0.044 0.000 1.127 204 L CA 0.069 54.899 54.840 -0.016 0.000 0.914 204 L CB 0.309 42.338 42.059 -0.049 0.000 1.193 204 L HN 0.352 nan 8.230 nan 0.000 0.502 205 T N -0.563 114.050 114.554 0.098 0.000 2.896 205 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 205 T C 1.980 176.719 174.700 0.066 0.000 1.050 205 T CA 0.973 63.136 62.100 0.105 0.000 1.140 205 T CB 0.103 69.058 68.868 0.145 0.000 0.877 205 T HN 0.045 nan 8.240 nan 0.000 0.457 206 V N 1.582 121.531 119.914 0.059 0.000 2.407 206 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 206 V C 1.382 177.481 176.094 0.009 0.000 1.041 206 V CA 0.697 63.019 62.300 0.037 0.000 1.040 206 V CB -0.788 31.061 31.823 0.045 0.000 0.671 206 V HN 0.578 nan 8.190 nan 0.000 0.455 207 D N 0.000 120.394 120.400 -0.009 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 207 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683