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_G 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 0.000 177.329 177.300 0.049 0.000 1.155 92 P CA 0.000 63.140 63.100 0.066 0.000 0.800 92 P CB 0.000 31.703 31.700 0.006 0.000 0.726 93 W N 1.389 122.706 121.300 0.027 0.000 2.518 93 W HA 0.539 5.199 4.660 0.000 0.000 0.273 93 W C -0.147 176.355 176.519 -0.028 0.000 1.247 93 W CA 0.741 58.092 57.345 0.010 0.000 1.288 93 W CB -0.687 28.782 29.460 0.015 0.000 1.107 93 W HN 0.375 nan 8.180 nan 0.000 0.586 94 A N 0.892 123.251 122.820 -0.768 0.000 2.566 94 A HA 0.782 5.102 4.320 0.000 0.000 0.292 94 A C -1.128 176.086 177.584 -0.617 0.000 1.112 94 A CA -1.035 50.580 52.037 -0.704 0.000 0.707 94 A CB 2.067 20.583 19.000 -0.807 0.000 1.302 94 A HN 0.119 nan 8.150 nan 0.000 0.409 95 R N 0.864 121.077 120.500 -0.478 0.000 2.686 95 R HA 0.665 5.005 4.340 0.000 0.000 0.283 95 R C -1.931 174.204 176.300 -0.274 0.000 0.978 95 R CA -0.618 55.309 56.100 -0.288 0.000 0.897 95 R CB 1.437 31.672 30.300 -0.108 0.000 1.192 95 R HN 0.703 nan 8.270 nan 0.000 0.457 96 L N 3.588 124.687 121.223 -0.207 0.000 2.313 96 L HA 0.411 4.751 4.340 0.000 0.000 0.283 96 L C -0.999 175.898 176.870 0.045 0.000 1.013 96 L CA -0.752 53.968 54.840 -0.200 0.000 0.816 96 L CB 1.407 43.199 42.059 -0.446 0.000 1.236 96 L HN 0.581 nan 8.230 nan 0.000 0.419 97 W N 4.096 125.297 121.300 -0.166 0.000 2.349 97 W HA 0.576 5.236 4.660 0.000 0.000 0.309 97 W C -0.085 176.503 176.519 0.114 0.000 1.083 97 W CA -1.340 56.004 57.345 -0.003 0.000 1.224 97 W CB 1.322 30.765 29.460 -0.029 0.000 1.256 97 W HN 0.503 nan 8.180 nan 0.000 0.461 98 A N 6.719 129.678 122.820 0.232 0.000 2.454 98 A HA 0.293 4.613 4.320 0.000 0.000 0.260 98 A C 0.348 177.717 177.584 -0.358 0.000 1.106 98 A CA 0.002 52.056 52.037 0.029 0.000 0.780 98 A CB 0.335 19.473 19.000 0.230 0.000 1.044 98 A HN 0.832 nan 8.150 nan 0.000 0.498 99 L N 1.132 122.103 121.223 -0.420 0.000 2.640 99 L HA 0.202 4.542 4.340 0.000 0.000 0.230 99 L C 0.957 177.646 176.870 -0.303 0.000 1.123 99 L CA 0.414 54.985 54.840 -0.448 0.000 0.900 99 L CB -0.051 41.756 42.059 -0.419 0.000 1.146 99 L HN 0.758 nan 8.230 nan 0.000 0.484 100 Q N 0.020 119.681 119.800 -0.231 0.000 2.372 100 Q HA 0.256 4.596 4.340 0.000 0.000 0.273 100 Q C -1.254 174.805 176.000 0.099 0.000 1.078 100 Q CA -0.749 55.009 55.803 -0.074 0.000 0.806 100 Q CB 2.750 31.434 28.738 -0.089 0.000 1.332 100 Q HN 0.030 nan 8.270 nan 0.000 0.435 101 D N 0.153 120.598 120.400 0.075 0.000 2.443 101 D HA 0.295 4.935 4.640 0.000 0.000 0.239 101 D C 0.886 177.256 176.300 0.118 0.000 1.136 101 D CA 2.027 56.078 54.000 0.084 0.000 0.879 101 D CB 0.618 41.439 40.800 0.035 0.000 1.195 101 D HN 0.773 nan 8.370 nan 0.000 0.443 102 G N 0.837 109.675 108.800 0.063 0.000 2.179 102 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 102 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 102 G C -0.100 174.661 174.900 -0.233 0.000 0.990 102 G CA -0.565 44.477 45.100 -0.096 0.000 0.646 102 G HN 0.372 nan 8.290 nan 0.000 0.517 103 F N 1.057 121.063 119.950 0.092 0.000 2.546 103 F HA 0.828 5.355 4.527 0.000 0.000 0.320 103 F C 0.509 176.481 175.800 0.288 0.000 1.076 103 F CA -0.507 57.635 58.000 0.237 0.000 0.928 103 F CB 2.078 41.171 39.000 0.155 0.000 1.189 103 F HN 0.295 nan 8.300 nan 0.000 0.465 104 A N 1.967 125.157 122.820 0.617 0.000 2.294 104 A HA 0.517 4.837 4.320 0.000 0.000 0.330 104 A C -0.331 177.631 177.584 0.629 0.000 1.133 104 A CA -0.773 51.545 52.037 0.468 0.000 0.836 104 A CB 0.419 19.590 19.000 0.285 0.000 1.190 104 A HN 0.906 nan 8.150 nan 0.000 0.492 105 N N -0.876 118.084 118.700 0.433 0.000 2.371 105 N HA 0.389 5.129 4.740 0.000 0.000 0.243 105 N C -0.941 174.761 175.510 0.320 0.000 1.287 105 N CA -0.125 53.155 53.050 0.384 0.000 0.911 105 N CB 0.545 39.220 38.487 0.313 0.000 1.142 105 N HN 0.460 nan 8.380 nan 0.000 0.451 106 L N 0.748 122.066 121.223 0.158 0.000 2.436 106 L HA 0.316 4.656 4.340 0.000 0.000 0.268 106 L C -1.169 175.641 176.870 -0.099 0.000 0.974 106 L CA -0.432 54.429 54.840 0.034 0.000 0.826 106 L CB 1.848 43.854 42.059 -0.088 0.000 1.291 106 L HN 0.485 nan 8.230 nan 0.000 0.406 107 E N 4.166 124.303 120.200 -0.104 0.000 2.109 107 E HA 0.268 4.618 4.350 0.000 0.000 0.278 107 E C -0.987 175.443 176.600 -0.284 0.000 0.954 107 E CA -0.546 55.757 56.400 -0.162 0.000 0.779 107 E CB 1.067 30.729 29.700 -0.064 0.000 1.093 107 E HN 0.599 nan 8.360 nan 0.000 0.401 108 C N 3.862 122.867 119.300 -0.491 0.000 2.540 108 C HA 0.117 4.577 4.460 0.000 0.000 0.377 108 C C 1.722 176.577 174.990 -0.225 0.000 1.274 108 C CA -0.430 58.200 59.018 -0.646 0.000 1.718 108 C CB -0.604 26.392 27.740 -1.240 0.000 2.391 108 C HN 0.655 nan 8.230 nan 0.000 0.565 109 V N 3.379 123.496 119.914 0.339 0.000 2.870 109 V HA 0.057 4.177 4.120 0.000 0.000 0.232 109 V C 1.118 177.616 176.094 0.673 0.000 1.161 109 V CA 0.813 63.382 62.300 0.449 0.000 1.204 109 V CB -0.376 31.631 31.823 0.307 0.000 1.003 109 V HN 0.726 nan 8.190 nan 0.000 0.499 110 N N 1.497 120.542 118.700 0.575 0.000 2.260 110 N HA 0.101 4.841 4.740 0.000 0.000 0.230 110 N C 0.706 176.473 175.510 0.429 0.000 1.323 110 N CA 0.826 54.053 53.050 0.296 0.000 0.897 110 N CB 0.090 38.528 38.487 -0.081 0.000 1.146 110 N HN 0.480 nan 8.380 nan 0.000 0.460 111 D N -1.145 119.341 120.400 0.143 0.000 2.349 111 D HA -0.035 4.606 4.640 0.000 0.000 0.224 111 D C 0.342 176.730 176.300 0.147 0.000 1.029 111 D CA 0.326 54.347 54.000 0.034 0.000 0.879 111 D CB -0.081 40.723 40.800 0.007 0.000 0.906 111 D HN 0.462 nan 8.370 nan 0.000 0.528 112 N N -1.267 117.502 118.700 0.115 0.000 2.446 112 N HA 0.354 5.094 4.740 0.000 0.000 0.272 112 N C -2.316 173.086 175.510 -0.180 0.000 1.127 112 N CA -0.266 52.844 53.050 0.101 0.000 0.896 112 N CB 1.768 40.254 38.487 -0.003 0.000 1.658 112 N HN 0.122 nan 8.380 nan 0.000 0.483 113 Y N 0.716 121.021 120.300 0.008 0.000 2.457 113 Y HA 0.460 5.010 4.550 -0.000 0.000 0.343 113 Y C -0.961 174.745 175.900 -0.323 0.000 0.994 113 Y CA -0.570 57.446 58.100 -0.140 0.000 1.031 113 Y CB 1.590 39.935 38.460 -0.192 0.000 1.246 113 Y HN 0.398 nan 8.280 nan 0.000 0.449 114 W N 3.614 124.802 121.300 -0.187 0.000 2.478 114 W HA 0.647 5.307 4.660 0.000 0.000 0.318 114 W C -1.431 174.796 176.519 -0.487 0.000 1.062 114 W CA -0.550 56.675 57.345 -0.200 0.000 1.210 114 W CB 1.086 30.478 29.460 -0.115 0.000 1.325 114 W HN 0.243 nan 8.180 nan 0.000 0.496 115 F N 2.684 122.547 119.950 -0.146 0.000 2.482 115 F HA 0.847 5.374 4.527 -0.000 0.000 0.331 115 F C 0.750 176.260 175.800 -0.483 0.000 1.115 115 F CA -0.893 56.880 58.000 -0.379 0.000 0.955 115 F CB 1.615 40.214 39.000 -0.668 0.000 1.136 115 F HN 0.424 nan 8.300 nan 0.000 0.452 116 G N 2.314 110.593 108.800 -0.869 0.000 2.320 116 G HA2 0.228 4.188 3.960 0.000 0.000 0.296 116 G HA3 0.228 4.188 3.960 0.000 0.000 0.296 116 G C -0.282 174.335 174.900 -0.472 0.000 1.306 116 G CA -0.959 43.767 45.100 -0.624 0.000 0.836 116 G HN 0.474 nan 8.290 nan 0.000 0.517 117 R N -0.681 119.820 120.500 0.001 0.000 2.100 117 R HA 0.078 4.418 4.340 0.000 0.000 0.220 117 R C 0.660 176.992 176.300 0.052 0.000 1.091 117 R CA 0.318 56.492 56.100 0.123 0.000 0.986 117 R CB -0.038 30.342 30.300 0.134 0.000 0.888 117 R HN 0.545 nan 8.270 nan 0.000 0.444 118 D N 1.093 121.495 120.400 0.003 0.000 2.548 118 D HA -0.110 4.530 4.640 0.000 0.000 0.231 118 D C 0.738 177.015 176.300 -0.040 0.000 1.142 118 D CA 0.549 54.533 54.000 -0.027 0.000 0.866 118 D CB 0.891 41.645 40.800 -0.077 0.000 1.190 118 D HN -0.189 nan 8.370 nan 0.000 0.469 119 K N 1.384 121.767 120.400 -0.029 0.000 2.486 119 K HA -0.060 4.260 4.320 0.000 0.000 0.194 119 K C 1.259 177.824 176.600 -0.058 0.000 1.033 119 K CA 0.245 56.514 56.287 -0.031 0.000 1.004 119 K CB -0.360 32.131 32.500 -0.015 0.000 0.798 119 K HN 0.445 nan 8.250 nan 0.000 0.495 120 S N -0.621 115.025 115.700 -0.090 0.000 2.803 120 S HA 0.008 4.478 4.470 0.000 0.000 0.226 120 S C 0.702 175.213 174.600 -0.148 0.000 0.962 120 S CA -0.495 57.628 58.200 -0.128 0.000 0.968 120 S CB -0.896 62.198 63.200 -0.177 0.000 0.786 120 S HN 0.096 nan 8.310 nan 0.000 0.527 121 C N 0.979 120.220 119.300 -0.097 0.000 2.470 121 C HA 0.608 5.068 4.460 0.000 0.000 0.341 121 C C 1.436 176.411 174.990 -0.025 0.000 1.190 121 C CA -0.640 58.346 59.018 -0.052 0.000 1.904 121 C CB 1.914 29.610 27.740 -0.074 0.000 2.354 121 C HN 0.504 nan 8.230 nan 0.000 0.509 122 E N 0.064 120.267 120.200 0.006 0.000 2.024 122 E HA -0.029 4.321 4.350 0.000 0.000 0.190 122 E C -0.158 176.452 176.600 0.016 0.000 0.974 122 E CA 0.953 57.365 56.400 0.021 0.000 0.810 122 E CB -0.094 29.640 29.700 0.057 0.000 0.775 122 E HN 0.678 nan 8.360 nan 0.000 0.453 123 Y N 0.683 120.859 120.300 -0.207 0.000 2.452 123 Y HA 0.255 4.805 4.550 0.000 0.000 0.348 123 Y C -0.992 174.844 175.900 -0.106 0.000 0.985 123 Y CA -0.999 57.012 58.100 -0.148 0.000 1.214 123 Y CB 0.783 39.031 38.460 -0.354 0.000 1.136 123 Y HN 0.059 nan 8.280 nan 0.000 0.523 124 C N 8.718 127.932 119.300 -0.142 0.000 2.316 124 C HA 0.445 4.905 4.460 0.000 0.000 0.324 124 C C -0.368 174.684 174.990 0.104 0.000 1.226 124 C CA -1.177 57.800 59.018 -0.068 0.000 1.450 124 C CB -1.405 26.308 27.740 -0.047 0.000 2.123 124 C HN 0.863 nan 8.230 nan 0.000 0.454 125 F N 5.802 125.898 119.950 0.243 0.000 2.495 125 F HA 0.164 4.691 4.527 0.000 0.000 0.370 125 F C 1.067 177.026 175.800 0.265 0.000 1.117 125 F CA 0.440 58.599 58.000 0.264 0.000 1.060 125 F CB 0.314 39.554 39.000 0.400 0.000 1.065 125 F HN 0.835 nan 8.300 nan 0.000 0.571 126 D N -0.911 119.654 120.400 0.276 0.000 2.599 126 D HA -0.092 4.548 4.640 0.000 0.000 0.472 126 D C 0.010 176.315 176.300 0.007 0.000 1.161 126 D CA -0.379 53.720 54.000 0.166 0.000 1.048 126 D CB -0.479 40.398 40.800 0.129 0.000 1.602 126 D HN 0.296 nan 8.370 nan 0.000 0.380 127 E N 1.523 121.702 120.200 -0.035 0.000 2.413 127 E HA 0.093 4.443 4.350 0.000 0.000 0.263 127 E C -1.419 175.109 176.600 -0.119 0.000 1.015 127 E CA -1.132 55.222 56.400 -0.075 0.000 0.916 127 E CB 1.095 30.744 29.700 -0.086 0.000 0.947 127 E HN -0.085 nan 8.360 nan 0.000 0.440 128 P HA -0.253 nan 4.420 nan 0.000 0.212 128 P C 1.645 178.854 177.300 -0.151 0.000 0.907 128 P CA 1.127 64.160 63.100 -0.113 0.000 0.993 128 P CB -0.265 31.392 31.700 -0.072 0.000 0.646 129 L N -1.791 119.365 121.223 -0.112 0.000 2.255 129 L HA -0.342 3.998 4.340 0.000 0.000 0.236 129 L C 2.210 178.986 176.870 -0.156 0.000 1.129 129 L CA 2.022 56.797 54.840 -0.109 0.000 0.853 129 L CB -1.308 40.705 42.059 -0.077 0.000 0.942 129 L HN -0.047 nan 8.230 nan 0.000 0.451 130 L N -0.110 120.990 121.223 -0.206 0.000 1.915 130 L HA -0.310 4.030 4.340 0.000 0.000 0.225 130 L C 2.458 179.079 176.870 -0.414 0.000 1.084 130 L CA 2.597 57.279 54.840 -0.263 0.000 0.788 130 L CB -0.799 41.079 42.059 -0.302 0.000 0.892 130 L HN 0.367 nan 8.230 nan 0.000 0.434 131 K N -0.570 119.334 120.400 -0.826 0.000 2.200 131 K HA -0.330 3.990 4.320 0.000 0.000 0.206 131 K C 0.908 177.200 176.600 -0.512 0.000 0.782 131 K CA 2.648 58.214 56.287 -1.201 0.000 1.047 131 K CB -0.798 31.319 32.500 -0.640 0.000 0.989 131 K HN 0.519 nan 8.250 nan 0.000 0.595 132 R N 1.500 121.847 120.500 -0.255 0.000 3.641 132 R HA 0.030 4.370 4.340 0.000 0.000 0.189 132 R C 0.158 176.414 176.300 -0.073 0.000 1.706 132 R CA 1.011 57.047 56.100 -0.108 0.000 1.311 132 R CB -0.343 29.911 30.300 -0.078 0.000 1.330 132 R HN 0.373 nan 8.270 nan 0.000 0.727 133 T N -3.442 111.090 114.554 -0.035 0.000 3.186 133 T HA 0.116 4.466 4.350 0.000 0.000 0.292 133 T C 0.390 175.087 174.700 -0.006 0.000 0.915 133 T CA 0.001 62.091 62.100 -0.018 0.000 0.902 133 T CB 0.122 68.979 68.868 -0.020 0.000 1.192 133 T HN 0.437 nan 8.240 nan 0.000 0.563 134 D N 1.658 122.070 120.400 0.019 0.000 4.018 134 D HA -0.274 4.366 4.640 0.000 0.000 0.207 134 D C 1.231 177.490 176.300 -0.067 0.000 1.219 134 D CA 2.089 56.086 54.000 -0.006 0.000 2.366 134 D CB -1.214 39.576 40.800 -0.017 0.000 1.202 134 D HN 0.438 nan 8.370 nan 0.000 0.414 135 K N 0.149 120.485 120.400 -0.105 0.000 2.113 135 K HA -0.209 4.111 4.320 0.000 0.000 0.208 135 K C 2.281 178.506 176.600 -0.625 0.000 1.047 135 K CA 1.903 58.042 56.287 -0.247 0.000 0.928 135 K CB -0.319 32.094 32.500 -0.144 0.000 0.716 135 K HN 0.373 nan 8.250 nan 0.000 0.446 136 Y N 1.406 121.380 120.300 -0.542 0.000 2.193 136 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 136 Y C 1.647 177.338 175.900 -0.348 0.000 1.166 136 Y CA 1.587 59.375 58.100 -0.520 0.000 1.181 136 Y CB -0.006 38.367 38.460 -0.146 0.000 0.976 136 Y HN -0.014 nan 8.280 nan 0.000 0.520 137 R N -0.274 120.094 120.500 -0.221 0.000 2.339 137 R HA -0.044 4.296 4.340 0.000 0.000 0.199 137 R C 1.532 177.751 176.300 -0.136 0.000 1.018 137 R CA 1.280 57.283 56.100 -0.163 0.000 1.036 137 R CB -0.486 29.799 30.300 -0.025 0.000 0.899 137 R HN 0.546 nan 8.270 nan 0.000 0.473 138 T N -3.767 110.662 114.554 -0.208 0.000 3.054 138 T HA 0.136 4.486 4.350 0.000 0.000 0.255 138 T C 0.503 175.327 174.700 0.207 0.000 1.035 138 T CA -0.343 61.746 62.100 -0.017 0.000 0.941 138 T CB -0.035 68.831 68.868 -0.004 0.000 1.026 138 T HN 0.062 nan 8.240 nan 0.000 0.533 139 Y N 1.864 122.239 120.300 0.125 0.000 2.299 139 Y HA 0.502 5.052 4.550 0.000 0.000 0.326 139 Y C 0.917 177.035 175.900 0.362 0.000 1.164 139 Y CA -1.402 56.879 58.100 0.302 0.000 1.234 139 Y CB 1.018 39.602 38.460 0.206 0.000 1.219 139 Y HN 0.065 nan 8.280 nan 0.000 0.497 140 S N 2.053 118.228 115.700 0.792 0.000 2.603 140 S HA 0.085 4.555 4.470 0.000 0.000 0.268 140 S C 1.045 175.837 174.600 0.321 0.000 1.317 140 S CA -0.839 57.612 58.200 0.420 0.000 1.012 140 S CB 1.202 64.570 63.200 0.281 0.000 0.926 140 S HN 0.645 nan 8.310 nan 0.000 0.539 141 K N 0.968 121.466 120.400 0.163 0.000 2.057 141 K HA -0.023 4.297 4.320 0.000 0.000 0.207 141 K C 0.083 176.712 176.600 0.049 0.000 1.049 141 K CA 1.146 57.480 56.287 0.078 0.000 0.931 141 K CB 0.016 32.528 32.500 0.020 0.000 0.714 141 K HN 0.350 nan 8.250 nan 0.000 0.440 142 K N 0.140 120.587 120.400 0.078 0.000 2.575 142 K HA 0.103 4.423 4.320 0.000 0.000 0.236 142 K C -0.389 176.403 176.600 0.320 0.000 0.976 142 K CA -0.140 56.204 56.287 0.095 0.000 0.985 142 K CB 1.337 33.752 32.500 -0.142 0.000 1.198 142 K HN 0.081 nan 8.250 nan 0.000 0.464 143 H N 2.285 121.568 119.070 0.355 0.000 2.344 143 H HA 0.105 4.661 4.556 0.000 0.000 0.307 143 H C -0.022 175.702 175.328 0.659 0.000 1.057 143 H CA 1.518 57.871 56.048 0.508 0.000 1.373 143 H CB 0.410 30.569 29.762 0.661 0.000 1.421 143 H HN 0.493 nan 8.280 nan 0.000 0.532 144 F N -1.288 119.045 119.950 0.639 0.000 2.817 144 F HA 0.483 5.010 4.527 -0.000 0.000 0.317 144 F C -1.700 174.353 175.800 0.421 0.000 1.168 144 F CA -1.463 56.816 58.000 0.464 0.000 0.911 144 F CB 1.181 40.350 39.000 0.281 0.000 1.337 144 F HN -0.021 nan 8.300 nan 0.000 0.464 145 R N 1.529 122.151 120.500 0.203 0.000 2.771 145 R HA 0.849 5.189 4.340 0.000 0.000 0.274 145 R C -2.201 174.227 176.300 0.213 0.000 0.987 145 R CA -0.952 55.082 56.100 -0.110 0.000 0.908 145 R CB 2.473 32.191 30.300 -0.970 0.000 1.213 145 R HN 0.848 nan 8.270 nan 0.000 0.468 146 I N 3.038 123.772 120.570 0.273 0.000 2.465 146 I HA 0.529 4.699 4.170 0.000 0.000 0.291 146 I C -1.073 175.260 176.117 0.359 0.000 1.014 146 I CA -0.945 60.493 61.300 0.230 0.000 1.093 146 I CB 1.669 39.826 38.000 0.262 0.000 1.267 146 I HN 0.693 nan 8.210 nan 0.000 0.431 147 F N 3.502 123.567 119.950 0.193 0.000 2.662 147 F HA 0.674 5.200 4.527 -0.000 0.000 0.312 147 F C -1.030 174.768 175.800 -0.003 0.000 1.113 147 F CA -1.250 56.822 58.000 0.119 0.000 0.951 147 F CB 1.265 40.250 39.000 -0.025 0.000 1.344 147 F HN 0.167 nan 8.300 nan 0.000 0.462 148 R N 1.341 121.775 120.500 -0.109 0.000 2.255 148 R HA 0.401 4.741 4.340 0.000 0.000 0.326 148 R C -1.177 175.131 176.300 0.013 0.000 0.986 148 R CA -0.516 55.258 56.100 -0.543 0.000 0.847 148 R CB 1.378 30.713 30.300 -1.607 0.000 1.111 148 R HN 0.846 nan 8.270 nan 0.000 0.452 149 E N 4.379 124.693 120.200 0.191 0.000 2.460 149 E HA 0.076 4.426 4.350 0.000 0.000 0.249 149 E C 0.791 177.561 176.600 0.283 0.000 0.962 149 E CA -0.500 56.054 56.400 0.257 0.000 0.787 149 E CB 0.873 30.608 29.700 0.059 0.000 1.341 149 E HN 0.471 nan 8.360 nan 0.000 0.407 150 V N 2.234 122.366 119.914 0.363 0.000 2.309 150 V HA -0.158 3.962 4.120 0.000 0.000 0.160 150 V C 0.877 177.076 176.094 0.174 0.000 0.786 150 V CA 1.065 63.464 62.300 0.164 0.000 0.940 150 V CB -1.590 30.202 31.823 -0.051 0.000 0.696 150 V HN 0.973 nan 8.190 nan 0.000 0.537 151 G N -4.316 104.538 108.800 0.090 0.000 2.312 151 G HA2 0.346 4.306 3.960 0.000 0.000 0.347 151 G HA3 0.346 4.306 3.960 0.000 0.000 0.347 151 G C -1.852 173.084 174.900 0.060 0.000 1.564 151 G CA -0.134 45.026 45.100 0.100 0.000 0.981 151 G HN 0.754 nan 8.290 nan 0.000 0.678 152 P HA -0.245 nan 4.420 nan 0.000 0.227 152 P C 1.189 178.504 177.300 0.026 0.000 1.106 152 P CA 1.851 64.971 63.100 0.035 0.000 0.998 152 P CB 0.095 31.819 31.700 0.039 0.000 0.769 153 K N -0.831 119.588 120.400 0.033 0.000 2.968 153 K HA 0.081 4.401 4.320 0.000 0.000 0.249 153 K C 0.157 176.770 176.600 0.021 0.000 1.062 153 K CA -0.419 55.883 56.287 0.025 0.000 1.215 153 K CB -1.758 30.759 32.500 0.029 0.000 1.097 153 K HN 0.104 nan 8.250 nan 0.000 0.462 154 N N 1.077 119.783 118.700 0.011 0.000 2.685 154 N HA -0.184 4.556 4.740 0.000 0.000 0.251 154 N C -1.187 174.327 175.510 0.007 0.000 1.020 154 N CA 0.972 54.015 53.050 -0.011 0.000 0.762 154 N CB -1.005 37.463 38.487 -0.033 0.000 0.958 154 N HN 0.308 nan 8.380 nan 0.000 0.539 155 S N -0.584 115.147 115.700 0.052 0.000 2.404 155 S HA 0.159 4.629 4.470 0.000 0.000 0.309 155 S C -0.109 174.595 174.600 0.173 0.000 1.076 155 S CA -0.786 57.470 58.200 0.094 0.000 1.095 155 S CB 0.566 63.817 63.200 0.086 0.000 0.972 155 S HN 0.297 nan 8.310 nan 0.000 0.484 156 Y N 4.184 124.503 120.300 0.033 0.000 2.781 156 Y HA 0.057 4.607 4.550 0.000 0.000 0.365 156 Y C 0.325 176.269 175.900 0.073 0.000 1.291 156 Y CA -0.591 57.525 58.100 0.027 0.000 1.772 156 Y CB -0.280 38.163 38.460 -0.027 0.000 1.361 156 Y HN 0.580 nan 8.280 nan 0.000 0.484 157 I N 3.910 124.677 120.570 0.328 0.000 2.662 157 I HA 0.224 4.394 4.170 0.000 0.000 0.291 157 I C 0.427 176.683 176.117 0.233 0.000 1.046 157 I CA -0.533 60.914 61.300 0.245 0.000 1.361 157 I CB 1.042 39.194 38.000 0.252 0.000 1.429 157 I HN 0.482 nan 8.210 nan 0.000 0.558 158 A N 5.599 128.427 122.820 0.014 0.000 2.309 158 A HA 0.682 5.002 4.320 0.000 0.000 0.298 158 A C -1.287 176.097 177.584 -0.334 0.000 1.165 158 A CA -0.107 51.926 52.037 -0.005 0.000 0.821 158 A CB 0.320 19.396 19.000 0.126 0.000 1.102 158 A HN 0.553 nan 8.150 nan 0.000 0.500 159 Y N 0.077 120.103 120.300 -0.458 0.000 2.581 159 Y HA 0.695 5.245 4.550 -0.000 0.000 0.345 159 Y C -0.295 175.195 175.900 -0.683 0.000 1.036 159 Y CA -0.908 56.816 58.100 -0.625 0.000 1.042 159 Y CB 2.117 40.041 38.460 -0.894 0.000 1.289 159 Y HN 0.693 nan 8.280 nan 0.000 0.471 160 I N 1.309 121.690 120.570 -0.315 0.000 2.619 160 I HA 0.487 4.657 4.170 0.000 0.000 0.292 160 I C -1.560 174.517 176.117 -0.067 0.000 1.100 160 I CA -0.515 60.661 61.300 -0.206 0.000 1.043 160 I CB 2.075 39.919 38.000 -0.261 0.000 1.239 160 I HN 0.796 nan 8.210 nan 0.000 0.420 161 E N 5.394 125.624 120.200 0.051 0.000 2.246 161 E HA 0.237 4.587 4.350 0.000 0.000 0.266 161 E C -1.804 174.768 176.600 -0.047 0.000 0.880 161 E CA -0.711 55.695 56.400 0.011 0.000 0.762 161 E CB 1.704 31.468 29.700 0.106 0.000 1.180 161 E HN 0.572 nan 8.360 nan 0.000 0.416 162 D N 2.183 122.499 120.400 -0.140 0.000 2.249 162 D HA 0.133 4.773 4.640 0.000 0.000 0.246 162 D C -0.379 175.803 176.300 -0.197 0.000 1.114 162 D CA -0.017 53.926 54.000 -0.095 0.000 0.854 162 D CB 0.583 41.306 40.800 -0.129 0.000 1.132 162 D HN 0.480 nan 8.370 nan 0.000 0.461 163 H N 1.573 120.744 119.070 0.168 0.000 2.649 163 H HA 0.178 4.734 4.556 0.000 0.000 0.258 163 H C -0.036 175.322 175.328 0.050 0.000 1.165 163 H CA -0.238 55.901 56.048 0.152 0.000 1.006 163 H CB 0.197 30.139 29.762 0.299 0.000 1.743 163 H HN 0.378 nan 8.280 nan 0.000 0.609 164 S N -0.773 114.921 115.700 -0.011 0.000 2.617 164 S HA 0.411 4.881 4.470 0.000 0.000 0.283 164 S C 1.510 176.060 174.600 -0.083 0.000 1.189 164 S CA -0.100 57.968 58.200 -0.220 0.000 1.036 164 S CB 2.201 64.829 63.200 -0.953 0.000 1.014 164 S HN 0.231 nan 8.310 nan 0.000 0.522 165 G N 1.772 110.559 108.800 -0.022 0.000 2.414 165 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 165 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 165 G C 1.159 176.087 174.900 0.046 0.000 1.188 165 G CA 0.239 45.358 45.100 0.031 0.000 0.783 165 G HN 0.714 nan 8.290 nan 0.000 0.537 166 N N 1.111 119.869 118.700 0.096 0.000 2.463 166 N HA 0.176 4.916 4.740 0.000 0.000 0.181 166 N C 1.096 176.709 175.510 0.172 0.000 1.078 166 N CA 1.005 54.149 53.050 0.157 0.000 0.902 166 N CB 0.445 39.073 38.487 0.235 0.000 0.970 166 N HN 0.543 nan 8.380 nan 0.000 0.451 167 G N -0.499 108.339 108.800 0.064 0.000 2.629 167 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 167 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 167 G C -1.043 173.843 174.900 -0.024 0.000 1.232 167 G CA -0.764 44.288 45.100 -0.080 0.000 0.803 167 G HN 0.078 nan 8.290 nan 0.000 0.638 168 T N 0.536 114.878 114.554 -0.353 0.000 2.876 168 T HA 0.719 5.069 4.350 0.000 0.000 0.289 168 T C -1.009 173.349 174.700 -0.570 0.000 1.014 168 T CA -0.335 61.632 62.100 -0.222 0.000 0.986 168 T CB 1.373 70.133 68.868 -0.179 0.000 1.021 168 T HN 0.628 nan 8.240 nan 0.000 0.458 169 F N 1.098 120.970 119.950 -0.130 0.000 2.518 169 F HA 0.569 5.096 4.527 0.000 0.000 0.323 169 F C -0.242 175.458 175.800 -0.166 0.000 1.129 169 F CA -1.179 56.748 58.000 -0.123 0.000 0.920 169 F CB 1.494 40.441 39.000 -0.089 0.000 1.160 169 F HN 0.176 nan 8.300 nan 0.000 0.440 170 V N 4.088 123.989 119.914 -0.023 0.000 2.350 170 V HA 0.260 4.380 4.120 0.000 0.000 0.276 170 V C 0.092 176.173 176.094 -0.022 0.000 1.028 170 V CA -1.066 61.190 62.300 -0.074 0.000 0.860 170 V CB 0.881 32.626 31.823 -0.130 0.000 0.990 170 V HN 0.877 nan 8.190 nan 0.000 0.453 171 N N 3.584 122.268 118.700 -0.026 0.000 2.725 171 N HA -0.227 4.513 4.740 0.000 0.000 0.251 171 N C 0.893 176.406 175.510 0.005 0.000 1.031 171 N CA 1.126 54.166 53.050 -0.016 0.000 0.720 171 N CB -0.871 37.606 38.487 -0.017 0.000 0.930 171 N HN 0.971 nan 8.380 nan 0.000 0.543 172 T N -1.625 112.944 114.554 0.025 0.000 7.776 172 T HA -0.256 4.094 4.350 0.000 0.000 0.302 172 T C -0.050 174.728 174.700 0.131 0.000 2.093 172 T CA 1.763 63.878 62.100 0.025 0.000 3.360 172 T CB -0.574 68.283 68.868 -0.020 0.000 1.793 172 T HN 0.568 nan 8.240 nan 0.000 1.076 173 E N 1.307 121.583 120.200 0.127 0.000 2.028 173 E HA 0.392 4.742 4.350 0.000 0.000 0.266 173 E C -0.003 176.645 176.600 0.080 0.000 0.962 173 E CA -0.559 55.909 56.400 0.113 0.000 0.784 173 E CB 0.739 30.457 29.700 0.031 0.000 1.114 173 E HN 0.390 nan 8.360 nan 0.000 0.414 174 L N 4.297 125.590 121.223 0.116 0.000 2.769 174 L HA -0.170 4.170 4.340 0.000 0.000 0.293 174 L C 0.525 177.232 176.870 -0.273 0.000 1.224 174 L CA 0.631 55.246 54.840 -0.375 0.000 0.906 174 L CB 0.527 42.373 42.059 -0.355 0.000 1.193 174 L HN 0.369 nan 8.230 nan 0.000 0.488 175 V N 4.537 124.243 119.914 -0.345 0.000 2.232 175 V HA 0.320 4.440 4.120 0.000 0.000 0.239 175 V C 1.285 177.268 176.094 -0.186 0.000 1.040 175 V CA 1.192 63.358 62.300 -0.222 0.000 0.996 175 V CB -1.397 30.294 31.823 -0.220 0.000 0.638 175 V HN 1.381 nan 8.190 nan 0.000 0.453 176 G N 0.162 108.836 108.800 -0.210 0.000 2.801 176 G HA2 -0.030 3.930 3.960 0.000 0.000 0.648 176 G HA3 -0.030 3.930 3.960 0.000 0.000 0.648 176 G C -0.707 174.124 174.900 -0.115 0.000 1.415 176 G CA -0.343 44.670 45.100 -0.146 0.000 0.887 176 G HN 0.443 nan 8.290 nan 0.000 0.627 177 K N 0.882 121.232 120.400 -0.084 0.000 2.472 177 K HA 0.438 4.758 4.320 0.000 0.000 0.280 177 K C 1.690 178.272 176.600 -0.031 0.000 1.028 177 K CA 1.647 57.905 56.287 -0.048 0.000 1.045 177 K CB 0.090 32.587 32.500 -0.006 0.000 0.902 177 K HN 2.276 nan 8.250 nan 0.000 0.478 178 G N 3.695 112.461 108.800 -0.057 0.000 2.284 178 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 178 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 178 G C -0.100 174.776 174.900 -0.040 0.000 0.997 178 G CA 0.415 45.501 45.100 -0.023 0.000 0.621 178 G HN 0.628 nan 8.290 nan 0.000 0.534 179 K N 1.853 122.220 120.400 -0.055 0.000 2.220 179 K HA 0.266 4.586 4.320 0.000 0.000 0.283 179 K C 1.126 177.699 176.600 -0.045 0.000 1.098 179 K CA -0.309 55.954 56.287 -0.040 0.000 0.928 179 K CB 0.331 32.803 32.500 -0.048 0.000 1.214 179 K HN 0.694 nan 8.250 nan 0.000 0.442 180 R N 2.462 122.962 120.500 -0.001 0.000 2.637 180 R HA 0.336 4.676 4.340 0.000 0.000 0.269 180 R C -0.356 175.961 176.300 0.027 0.000 1.089 180 R CA -0.499 55.622 56.100 0.035 0.000 1.177 180 R CB 0.956 31.340 30.300 0.139 0.000 1.091 180 R HN 0.509 nan 8.270 nan 0.000 0.540 181 R N 1.672 122.179 120.500 0.013 0.000 2.604 181 R HA 0.334 4.674 4.340 0.000 0.000 0.261 181 R C -2.955 173.252 176.300 -0.155 0.000 1.080 181 R CA -1.739 54.328 56.100 -0.055 0.000 0.917 181 R CB 2.186 32.431 30.300 -0.092 0.000 1.252 181 R HN 0.538 nan 8.270 nan 0.000 0.456 182 P HA 0.056 nan 4.420 nan 0.000 0.269 182 P C -1.305 175.778 177.300 -0.361 0.000 1.217 182 P CA -0.368 62.431 63.100 -0.502 0.000 0.783 182 P CB 0.481 31.923 31.700 -0.430 0.000 0.898 183 L N 3.175 124.159 121.223 -0.398 0.000 2.415 183 L HA 0.430 4.770 4.340 0.000 0.000 0.268 183 L C -0.840 175.918 176.870 -0.187 0.000 0.984 183 L CA -0.351 54.260 54.840 -0.382 0.000 0.853 183 L CB 0.317 41.979 42.059 -0.662 0.000 1.215 183 L HN 0.327 nan 8.230 nan 0.000 0.419 184 N N 2.445 121.133 118.700 -0.019 0.000 2.457 184 N HA 0.354 5.094 4.740 0.000 0.000 0.290 184 N C -0.502 175.170 175.510 0.269 0.000 1.232 184 N CA -0.964 52.180 53.050 0.157 0.000 0.852 184 N CB 0.588 39.105 38.487 0.049 0.000 1.313 184 N HN 0.461 nan 8.380 nan 0.000 0.522 185 N N 0.672 119.503 118.700 0.218 0.000 2.098 185 N HA -0.181 4.559 4.740 0.000 0.000 0.268 185 N C 0.049 175.661 175.510 0.169 0.000 1.238 185 N CA 0.922 54.071 53.050 0.165 0.000 0.822 185 N CB -0.182 38.361 38.487 0.094 0.000 1.063 185 N HN 0.592 nan 8.380 nan 0.000 0.471 186 N N -0.578 118.248 118.700 0.209 0.000 2.753 186 N HA -0.210 4.530 4.740 0.000 0.000 0.251 186 N C -1.118 174.452 175.510 0.100 0.000 1.097 186 N CA 0.970 54.132 53.050 0.187 0.000 0.786 186 N CB -1.442 37.142 38.487 0.162 0.000 1.137 186 N HN 0.381 nan 8.380 nan 0.000 0.566 187 S N 0.748 116.514 115.700 0.111 0.000 2.523 187 S HA 0.214 4.684 4.470 0.000 0.000 0.275 187 S C 0.434 175.028 174.600 -0.009 0.000 1.281 187 S CA -0.364 57.863 58.200 0.045 0.000 1.050 187 S CB 1.289 64.504 63.200 0.025 0.000 0.937 187 S HN 0.082 nan 8.310 nan 0.000 0.492 188 E N 2.332 122.505 120.200 -0.045 0.000 2.134 188 E HA 0.326 4.676 4.350 0.000 0.000 0.278 188 E C -0.685 175.847 176.600 -0.114 0.000 0.959 188 E CA -0.262 56.089 56.400 -0.081 0.000 0.783 188 E CB 1.053 30.707 29.700 -0.078 0.000 1.095 188 E HN 0.502 nan 8.360 nan 0.000 0.399 189 I N 2.670 123.151 120.570 -0.149 0.000 2.395 189 I HA 0.375 4.545 4.170 0.000 0.000 0.289 189 I C 0.126 176.113 176.117 -0.217 0.000 1.023 189 I CA -0.339 60.828 61.300 -0.221 0.000 1.350 189 I CB 1.191 39.004 38.000 -0.312 0.000 1.409 189 I HN 0.479 nan 8.210 nan 0.000 0.507 190 A N 7.485 130.224 122.820 -0.136 0.000 2.374 190 A HA 0.858 5.178 4.320 0.000 0.000 0.317 190 A C -0.865 176.727 177.584 0.015 0.000 1.094 190 A CA -0.618 51.360 52.037 -0.099 0.000 0.765 190 A CB 1.242 20.198 19.000 -0.072 0.000 1.268 190 A HN 0.666 nan 8.150 nan 0.000 0.438 191 L N 1.866 123.068 121.223 -0.034 0.000 2.305 191 L HA 0.440 4.780 4.340 0.000 0.000 0.284 191 L C 0.914 177.958 176.870 0.290 0.000 1.013 191 L CA -0.309 54.580 54.840 0.082 0.000 0.819 191 L CB 1.318 43.195 42.059 -0.304 0.000 1.227 191 L HN 1.050 nan 8.230 nan 0.000 0.417 192 S N 1.442 117.443 115.700 0.501 0.000 1.706 192 S HA -0.245 4.225 4.470 0.000 0.000 0.229 192 S C 0.211 174.991 174.600 0.299 0.000 0.861 192 S CA 1.347 59.818 58.200 0.451 0.000 1.488 192 S CB -0.959 62.455 63.200 0.356 0.000 1.943 192 S HN 0.536 nan 8.310 nan 0.000 0.533 193 L N 1.786 123.014 121.223 0.008 0.000 2.325 193 L HA 0.466 4.806 4.340 0.000 0.000 0.278 193 L C 1.480 177.871 176.870 -0.797 0.000 1.023 193 L CA 0.240 54.892 54.840 -0.313 0.000 0.811 193 L CB 1.662 43.621 42.059 -0.168 0.000 1.249 193 L HN 0.407 nan 8.230 nan 0.000 0.431 194 S N 1.045 116.013 115.700 -1.220 0.000 2.469 194 S HA -0.156 4.314 4.470 0.000 0.000 0.238 194 S C 1.628 175.934 174.600 -0.491 0.000 0.998 194 S CA 0.817 58.288 58.200 -1.215 0.000 0.957 194 S CB -0.112 62.619 63.200 -0.781 0.000 0.764 194 S HN 0.688 nan 8.310 nan 0.000 0.514 195 R N 1.847 122.136 120.500 -0.351 0.000 2.334 195 R HA 0.296 4.636 4.340 0.000 0.000 0.212 195 R C 0.675 176.867 176.300 -0.181 0.000 0.897 195 R CA 0.025 55.998 56.100 -0.212 0.000 1.056 195 R CB -0.457 29.746 30.300 -0.162 0.000 1.046 195 R HN 0.552 nan 8.270 nan 0.000 0.513 196 N N 1.490 120.073 118.700 -0.195 0.000 3.178 196 N HA -0.014 4.726 4.740 0.000 0.000 0.300 196 N C -0.813 174.581 175.510 -0.193 0.000 1.242 196 N CA 0.028 52.988 53.050 -0.150 0.000 1.192 196 N CB 0.164 38.598 38.487 -0.088 0.000 1.463 196 N HN 0.042 nan 8.380 nan 0.000 0.539 197 K N 1.073 121.351 120.400 -0.203 0.000 2.491 197 K HA -0.002 4.318 4.320 0.000 0.000 0.279 197 K C 0.622 176.999 176.600 -0.371 0.000 1.026 197 K CA 0.001 56.140 56.287 -0.248 0.000 1.070 197 K CB 1.391 33.764 32.500 -0.211 0.000 0.887 197 K HN 0.200 nan 8.250 nan 0.000 0.481 198 V N 4.169 123.772 119.914 -0.517 0.000 3.250 198 V HA 0.168 4.288 4.120 0.000 0.000 0.240 198 V C -0.053 175.462 176.094 -0.966 0.000 1.275 198 V CA 0.351 62.097 62.300 -0.924 0.000 1.206 198 V CB 0.206 31.203 31.823 -1.376 0.000 0.976 198 V HN 0.538 nan 8.190 nan 0.000 0.467 199 F N -0.779 118.923 119.950 -0.414 0.000 2.588 199 F HA 0.702 5.229 4.527 0.000 0.000 0.314 199 F C -0.562 175.067 175.800 -0.286 0.000 1.069 199 F CA -1.134 56.664 58.000 -0.337 0.000 0.931 199 F CB 2.279 41.084 39.000 -0.326 0.000 1.260 199 F HN -0.327 nan 8.300 nan 0.000 0.465 200 V N 2.633 122.504 119.914 -0.072 0.000 2.459 200 V HA 0.274 4.394 4.120 0.000 0.000 0.295 200 V C -0.824 175.031 176.094 -0.399 0.000 1.029 200 V CA -0.830 61.331 62.300 -0.231 0.000 0.874 200 V CB 1.656 33.286 31.823 -0.322 0.000 0.985 200 V HN 0.531 nan 8.190 nan 0.000 0.438 201 F N 5.723 125.415 119.950 -0.430 0.000 2.411 201 F HA 0.644 5.171 4.527 0.000 0.000 0.350 201 F C -0.685 174.915 175.800 -0.333 0.000 1.114 201 F CA -1.004 56.772 58.000 -0.373 0.000 1.135 201 F CB 0.547 39.414 39.000 -0.223 0.000 1.120 201 F HN 0.356 nan 8.300 nan 0.000 0.495 202 F N 5.158 124.629 119.950 -0.800 0.000 2.493 202 F HA 0.229 4.756 4.527 0.000 0.000 0.329 202 F C 0.055 175.309 175.800 -0.910 0.000 1.126 202 F CA -1.157 56.459 58.000 -0.641 0.000 0.937 202 F CB 1.238 40.017 39.000 -0.368 0.000 1.146 202 F HN 0.385 nan 8.300 nan 0.000 0.442 203 D N 3.322 123.485 120.400 -0.396 0.000 2.225 203 D HA 0.211 4.851 4.640 0.000 0.000 0.248 203 D C 0.070 176.295 176.300 -0.124 0.000 1.096 203 D CA -0.189 53.654 54.000 -0.262 0.000 0.863 203 D CB 1.796 42.575 40.800 -0.034 0.000 1.156 203 D HN 0.423 nan 8.370 nan 0.000 0.450 204 L N 3.239 124.417 121.223 -0.074 0.000 2.640 204 L HA 0.069 4.409 4.340 0.000 0.000 0.230 204 L C 2.145 179.030 176.870 0.025 0.000 1.123 204 L CA 0.343 55.158 54.840 -0.041 0.000 0.900 204 L CB -0.124 41.904 42.059 -0.052 0.000 1.146 204 L HN 0.409 nan 8.230 nan 0.000 0.484 205 T N -0.874 113.720 114.554 0.066 0.000 2.614 205 T HA -0.187 4.163 4.350 0.000 0.000 0.263 205 T C 2.036 176.763 174.700 0.045 0.000 1.055 205 T CA 1.843 63.993 62.100 0.084 0.000 1.162 205 T CB -0.179 68.754 68.868 0.109 0.000 0.863 205 T HN 0.026 nan 8.240 nan 0.000 0.414 206 V N 1.923 121.854 119.914 0.029 0.000 2.252 206 V HA -0.245 3.875 4.120 0.000 0.000 0.255 206 V C 1.272 177.365 176.094 -0.003 0.000 1.071 206 V CA 1.603 63.909 62.300 0.011 0.000 1.050 206 V CB -0.739 31.082 31.823 -0.003 0.000 0.654 206 V HN 0.603 nan 8.190 nan 0.000 0.448 207 D N 0.000 120.388 120.400 -0.020 0.000 6.856 207 D HA 0.000 4.640 4.640 0.000 0.000 0.175 207 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 207 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683