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 3lw5_1_H DATA FIRST_RESID 54 DATA SEQUENCE DLEDLGNTTG QWDSYGSDAP SPYNPLQSKL FETFAAPFTK RGLLLKFLIL DATA SEQUENCE GGGSTLAYLS ATASGDILP 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 54 D HA 0.000 nan 4.640 nan 0.000 0.000 54 D C 0.000 176.298 176.300 -0.003 0.000 0.000 54 D CA 0.000 53.998 54.000 -0.003 0.000 0.000 54 D CB 0.000 40.798 40.800 -0.003 0.000 0.000 55 L N 0.546 121.767 121.223 -0.003 0.000 2.056 55 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 55 L C 2.531 179.399 176.870 -0.004 0.000 1.078 55 L CA 1.653 56.490 54.840 -0.004 0.000 0.749 55 L CB -0.250 41.807 42.059 -0.004 0.000 0.901 55 L HN 0.269 nan 8.230 nan 0.000 0.433 56 E N 0.959 121.157 120.200 -0.004 0.000 2.070 56 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 56 E C 0.379 176.976 176.600 -0.005 0.000 1.004 56 E CA 1.122 57.519 56.400 -0.004 0.000 0.805 56 E CB -0.845 28.853 29.700 -0.004 0.000 0.744 56 E HN 0.554 nan 8.360 nan 0.000 0.451 57 D N 1.842 122.239 120.400 -0.005 0.000 2.488 57 D HA -0.112 4.528 4.640 -0.000 0.000 0.238 57 D C 0.430 176.726 176.300 -0.006 0.000 1.138 57 D CA -0.228 53.769 54.000 -0.005 0.000 0.873 57 D CB 0.678 41.475 40.800 -0.005 0.000 1.183 57 D HN 0.144 nan 8.370 nan 0.000 0.458 58 L N 2.949 124.168 121.223 -0.006 0.000 2.450 58 L HA 0.192 4.532 4.340 -0.000 0.000 0.256 58 L C 0.616 177.481 176.870 -0.008 0.000 1.374 58 L CA 0.275 55.111 54.840 -0.007 0.000 1.210 58 L CB -1.334 40.721 42.059 -0.007 0.000 1.394 58 L HN 0.600 nan 8.230 nan 0.000 0.438 59 G N 3.609 112.404 108.800 -0.008 0.000 2.138 59 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 59 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 59 G C 0.691 175.586 174.900 -0.009 0.000 1.141 59 G CA 0.148 45.244 45.100 -0.008 0.000 0.967 59 G HN 0.939 nan 8.290 nan 0.000 0.435 60 N N 0.790 119.486 118.700 -0.007 0.000 2.652 60 N HA -0.211 4.529 4.740 -0.000 0.000 0.281 60 N C 0.691 176.196 175.510 -0.008 0.000 1.084 60 N CA 1.304 54.350 53.050 -0.007 0.000 0.775 60 N CB -0.638 37.847 38.487 -0.004 0.000 0.923 60 N HN 0.877 nan 8.380 nan 0.000 0.558 61 T N -0.301 114.247 114.554 -0.009 0.000 3.278 61 T HA 0.486 4.836 4.350 -0.000 0.000 0.246 61 T C 0.212 174.907 174.700 -0.008 0.000 1.281 61 T CA 0.257 62.352 62.100 -0.009 0.000 1.281 61 T CB -0.313 68.551 68.868 -0.008 0.000 1.064 61 T HN 0.935 nan 8.240 nan 0.000 0.628 62 T N -2.930 111.619 114.554 -0.007 0.000 4.226 62 T HA 0.029 4.379 4.350 -0.000 0.000 0.147 62 T C 1.412 176.110 174.700 -0.003 0.000 0.489 62 T CA -0.226 61.870 62.100 -0.007 0.000 0.832 62 T CB -1.565 67.297 68.868 -0.009 0.000 1.275 62 T HN 0.548 nan 8.240 nan 0.000 0.483 63 G N 0.921 109.723 108.800 0.004 0.000 2.507 63 G HA2 0.082 4.042 3.960 -0.000 0.000 0.221 63 G HA3 0.082 4.042 3.960 -0.000 0.000 0.221 63 G C 0.819 175.725 174.900 0.010 0.000 1.119 63 G CA 1.694 46.800 45.100 0.010 0.000 0.751 63 G HN 1.050 nan 8.290 nan 0.000 0.574 64 Q N -2.976 116.844 119.800 0.034 0.000 0.955 64 Q HA -0.170 4.169 4.340 -0.000 0.000 0.271 64 Q C -0.538 175.577 176.000 0.191 0.000 1.056 64 Q CA 1.259 57.113 55.803 0.085 0.000 0.691 64 Q CB -1.409 27.368 28.738 0.065 0.000 4.384 64 Q HN 0.618 nan 8.270 nan 0.000 0.385 65 W N 3.502 124.793 121.300 -0.015 0.000 2.104 65 W HA 0.505 5.165 4.660 -0.000 0.000 0.291 65 W C -1.113 175.396 176.519 -0.016 0.000 0.936 65 W CA -0.874 56.465 57.345 -0.010 0.000 1.856 65 W CB 0.054 29.518 29.460 0.007 0.000 2.036 65 W HN 0.433 nan 8.180 nan 0.000 0.393 66 D N 1.399 121.905 120.400 0.177 0.000 2.302 66 D HA 0.276 4.916 4.640 -0.000 0.000 0.248 66 D C 0.937 177.156 176.300 -0.135 0.000 1.094 66 D CA 1.058 55.093 54.000 0.058 0.000 0.897 66 D CB 1.320 42.132 40.800 0.020 0.000 1.200 66 D HN 0.264 nan 8.370 nan 0.000 0.429 67 S N 2.408 117.987 115.700 -0.201 0.000 3.549 67 S HA -0.287 4.183 4.470 -0.000 0.000 0.366 67 S C -0.475 173.496 174.600 -1.050 0.000 1.012 67 S CA 0.703 58.483 58.200 -0.700 0.000 1.141 67 S CB -2.387 60.395 63.200 -0.697 0.000 0.910 67 S HN 0.567 nan 8.310 nan 0.000 0.471 68 Y N 0.466 120.761 120.300 -0.008 0.000 2.584 68 Y HA 0.502 5.052 4.550 -0.000 0.000 0.358 68 Y C 1.817 177.691 175.900 -0.043 0.000 1.028 68 Y CA -0.836 57.236 58.100 -0.047 0.000 1.148 68 Y CB 0.680 39.106 38.460 -0.057 0.000 1.126 68 Y HN 0.542 nan 8.280 nan 0.000 0.658 69 G N 1.057 110.104 108.800 0.412 0.000 2.669 69 G HA2 -0.500 3.460 3.960 -0.000 0.000 0.365 69 G HA3 -0.500 3.460 3.960 -0.000 0.000 0.365 69 G C 1.693 176.578 174.900 -0.026 0.000 1.119 69 G CA 1.532 46.687 45.100 0.092 0.000 0.908 69 G HN 0.503 nan 8.290 nan 0.000 0.615 70 S N 0.130 115.751 115.700 -0.131 0.000 2.380 70 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 70 S C 1.965 176.506 174.600 -0.098 0.000 1.043 70 S CA 2.255 60.366 58.200 -0.148 0.000 1.038 70 S CB -0.583 62.528 63.200 -0.148 0.000 0.872 70 S HN 0.573 nan 8.310 nan 0.000 0.456 71 D N 0.701 121.053 120.400 -0.080 0.000 2.218 71 D HA 0.070 4.710 4.640 -0.000 0.000 0.204 71 D C 0.696 176.960 176.300 -0.060 0.000 0.976 71 D CA 1.123 55.076 54.000 -0.078 0.000 0.853 71 D CB -0.053 40.682 40.800 -0.107 0.000 0.939 71 D HN 0.401 nan 8.370 nan 0.000 0.481 72 A N 0.762 123.554 122.820 -0.047 0.000 3.422 72 A HA 0.307 4.626 4.320 -0.000 0.000 0.271 72 A C -1.534 176.017 177.584 -0.056 0.000 1.104 72 A CA -0.751 51.255 52.037 -0.051 0.000 0.899 72 A CB 0.594 19.581 19.000 -0.022 0.000 1.309 72 A HN -0.080 nan 8.150 nan 0.000 0.580 73 P HA 0.072 nan 4.420 nan 0.000 0.221 73 P C 0.308 177.556 177.300 -0.086 0.000 1.150 73 P CA 0.912 63.968 63.100 -0.074 0.000 0.800 73 P CB 0.397 32.045 31.700 -0.087 0.000 0.787 74 S N -0.240 115.376 115.700 -0.139 0.000 2.540 74 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 74 S C -2.701 171.811 174.600 -0.145 0.000 1.123 74 S CA -0.923 57.201 58.200 -0.128 0.000 0.907 74 S CB 1.505 64.628 63.200 -0.127 0.000 1.081 74 S HN -0.077 nan 8.310 nan 0.000 0.476 75 P HA 0.217 nan 4.420 nan 0.000 0.268 75 P C -0.050 177.245 177.300 -0.007 0.000 1.205 75 P CA -0.106 62.981 63.100 -0.021 0.000 0.771 75 P CB 0.373 32.080 31.700 0.012 0.000 0.858 76 Y N 1.171 121.470 120.300 -0.002 0.000 2.092 76 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 76 Y C 1.341 177.240 175.900 -0.003 0.000 1.126 76 Y CA 1.328 59.427 58.100 -0.003 0.000 1.111 76 Y CB 0.108 38.566 38.460 -0.003 0.000 0.987 76 Y HN 0.436 nan 8.280 nan 0.000 0.489 77 N N -0.669 118.145 118.700 0.190 0.000 2.329 77 N HA 0.271 5.010 4.740 -0.000 0.000 0.282 77 N C -2.880 172.661 175.510 0.052 0.000 1.198 77 N CA -1.787 51.325 53.050 0.103 0.000 0.790 77 N CB 1.501 40.032 38.487 0.073 0.000 1.579 77 N HN -0.247 nan 8.380 nan 0.000 0.475 78 P HA -0.040 nan 4.420 nan 0.000 0.268 78 P C 0.761 178.060 177.300 -0.002 0.000 1.208 78 P CA -0.414 62.693 63.100 0.013 0.000 0.777 78 P CB 0.690 32.395 31.700 0.008 0.000 0.875 79 L N 0.673 121.887 121.223 -0.015 0.000 2.042 79 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 79 L C 1.345 178.190 176.870 -0.041 0.000 1.076 79 L CA 1.674 56.501 54.840 -0.022 0.000 0.749 79 L CB -1.185 40.857 42.059 -0.029 0.000 0.893 79 L HN 0.585 nan 8.230 nan 0.000 0.432 80 Q N 0.751 120.512 119.800 -0.065 0.000 2.339 80 Q HA -0.080 4.259 4.340 -0.000 0.000 0.308 80 Q C 0.024 175.961 176.000 -0.105 0.000 1.097 80 Q CA 0.427 56.154 55.803 -0.126 0.000 1.007 80 Q CB -0.174 28.439 28.738 -0.210 0.000 1.051 80 Q HN 0.119 nan 8.270 nan 0.000 0.381 81 S N 2.887 118.531 115.700 -0.094 0.000 2.429 81 S HA 0.169 4.639 4.470 -0.000 0.000 0.302 81 S C -0.052 174.497 174.600 -0.086 0.000 1.115 81 S CA -0.543 57.618 58.200 -0.064 0.000 1.095 81 S CB 0.336 63.511 63.200 -0.041 0.000 0.987 81 S HN 0.697 nan 8.310 nan 0.000 0.474 82 K N 3.118 123.479 120.400 -0.065 0.000 3.035 82 K HA -0.129 4.191 4.320 -0.000 0.000 0.262 82 K C 0.405 176.965 176.600 -0.065 0.000 1.024 82 K CA 0.102 56.378 56.287 -0.018 0.000 0.748 82 K CB -0.896 31.608 32.500 0.006 0.000 1.247 82 K HN 0.557 nan 8.250 nan 0.000 0.482 83 L N -0.755 120.330 121.223 -0.231 0.000 2.395 83 L HA -0.047 4.293 4.340 -0.000 0.000 0.218 83 L C 1.581 178.241 176.870 -0.350 0.000 1.130 83 L CA 1.514 56.139 54.840 -0.358 0.000 0.826 83 L CB -0.580 41.172 42.059 -0.511 0.000 0.941 83 L HN 0.219 nan 8.230 nan 0.000 0.451 84 F N 0.210 120.198 119.950 0.063 0.000 2.746 84 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 84 F C 2.193 178.119 175.800 0.210 0.000 1.113 84 F CA -0.260 57.816 58.000 0.127 0.000 1.367 84 F CB -0.673 38.369 39.000 0.070 0.000 1.111 84 F HN 0.241 nan 8.300 nan 0.000 0.590 85 E N -0.034 120.335 120.200 0.282 0.000 2.048 85 E HA -0.263 4.086 4.350 -0.000 0.000 0.202 85 E C 1.719 178.421 176.600 0.170 0.000 1.021 85 E CA 2.339 58.848 56.400 0.181 0.000 0.825 85 E CB -1.164 28.599 29.700 0.104 0.000 0.756 85 E HN 0.172 nan 8.360 nan 0.000 0.454 86 T N -0.020 114.619 114.554 0.143 0.000 2.915 86 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 86 T C 1.133 175.940 174.700 0.178 0.000 1.071 86 T CA 0.987 63.143 62.100 0.094 0.000 1.132 86 T CB -0.503 68.360 68.868 -0.009 0.000 0.878 86 T HN 0.289 nan 8.240 nan 0.000 0.479 87 F N 2.662 122.692 119.950 0.134 0.000 2.045 87 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 87 F C 1.192 177.038 175.800 0.077 0.000 1.114 87 F CA 1.112 59.185 58.000 0.122 0.000 1.207 87 F CB -0.451 38.668 39.000 0.199 0.000 0.964 87 F HN 0.090 nan 8.300 nan 0.000 0.486 88 A N -0.370 122.685 122.820 0.392 0.000 2.269 88 A HA 0.617 4.937 4.320 -0.000 0.000 0.302 88 A C 1.035 178.690 177.584 0.119 0.000 1.266 88 A CA 0.042 52.200 52.037 0.201 0.000 0.894 88 A CB 0.370 19.498 19.000 0.213 0.000 1.147 88 A HN 0.635 nan 8.150 nan 0.000 0.537 89 A N 4.857 127.710 122.820 0.055 0.000 1.897 89 A HA 0.090 4.409 4.320 -0.000 0.000 0.215 89 A C -0.307 177.305 177.584 0.046 0.000 1.181 89 A CA 1.368 53.428 52.037 0.038 0.000 0.620 89 A CB -1.164 17.832 19.000 -0.006 0.000 0.821 89 A HN 0.548 nan 8.150 nan 0.000 0.443 90 P HA -0.152 nan 4.420 nan 0.000 0.217 90 P C 0.914 178.147 177.300 -0.111 0.000 1.148 90 P CA 1.162 64.249 63.100 -0.021 0.000 0.828 90 P CB -0.173 31.531 31.700 0.007 0.000 0.783 91 F N -1.443 118.516 119.950 0.015 0.000 2.569 91 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 91 F C 2.155 177.960 175.800 0.007 0.000 1.115 91 F CA 0.958 58.963 58.000 0.009 0.000 1.450 91 F CB -0.757 38.247 39.000 0.007 0.000 1.107 91 F HN -0.158 nan 8.300 nan 0.000 0.563 92 T N -0.605 114.046 114.554 0.162 0.000 2.951 92 T HA -0.117 4.232 4.350 -0.000 0.000 0.268 92 T C 2.068 176.792 174.700 0.040 0.000 1.073 92 T CA 0.815 62.971 62.100 0.094 0.000 1.134 92 T CB -0.046 68.876 68.868 0.090 0.000 0.884 92 T HN -0.018 nan 8.240 nan 0.000 0.479 93 K N 1.338 121.741 120.400 0.005 0.000 2.167 93 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 93 K C 2.364 178.937 176.600 -0.046 0.000 1.052 93 K CA 0.524 56.794 56.287 -0.029 0.000 0.956 93 K CB -0.053 32.415 32.500 -0.054 0.000 0.735 93 K HN 0.411 nan 8.250 nan 0.000 0.451 94 R N 0.308 120.773 120.500 -0.058 0.000 2.134 94 R HA -0.124 4.216 4.340 -0.000 0.000 0.248 94 R C 1.488 177.717 176.300 -0.118 0.000 1.143 94 R CA 1.201 57.225 56.100 -0.127 0.000 0.957 94 R CB -1.646 28.561 30.300 -0.156 0.000 0.867 94 R HN 0.059 nan 8.270 nan 0.000 0.441 95 G N 1.614 110.369 108.800 -0.075 0.000 2.460 95 G HA2 0.093 4.053 3.960 -0.000 0.000 0.230 95 G HA3 0.093 4.053 3.960 -0.000 0.000 0.230 95 G C -0.259 174.576 174.900 -0.109 0.000 1.248 95 G CA -0.275 44.780 45.100 -0.075 0.000 0.863 95 G HN 0.132 nan 8.290 nan 0.000 0.549 96 L N 1.184 122.334 121.223 -0.122 0.000 2.367 96 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 96 L C 0.188 176.932 176.870 -0.211 0.000 1.129 96 L CA -0.634 54.125 54.840 -0.135 0.000 0.839 96 L CB 0.901 42.896 42.059 -0.106 0.000 1.133 96 L HN 0.418 nan 8.230 nan 0.000 0.453 97 L N 3.742 124.846 121.223 -0.197 0.000 2.424 97 L HA 0.557 4.896 4.340 -0.000 0.000 0.258 97 L C -0.571 176.213 176.870 -0.144 0.000 0.995 97 L CA -0.269 54.437 54.840 -0.225 0.000 0.821 97 L CB 2.097 43.984 42.059 -0.287 0.000 1.383 97 L HN 0.493 nan 8.230 nan 0.000 0.410 98 L N 0.964 122.141 121.223 -0.077 0.000 4.747 98 L HA 0.315 4.655 4.340 -0.000 0.000 0.474 98 L C 0.639 177.534 176.870 0.043 0.000 0.968 98 L CA 0.548 55.356 54.840 -0.053 0.000 1.822 98 L CB -0.349 41.711 42.059 0.001 0.000 1.767 98 L HN 0.665 nan 8.230 nan 0.000 0.617 99 K N -0.337 120.108 120.400 0.074 0.000 2.217 99 K HA 0.244 4.564 4.320 -0.000 0.000 0.186 99 K C 1.024 177.739 176.600 0.192 0.000 1.082 99 K CA 1.335 57.686 56.287 0.107 0.000 1.075 99 K CB -0.685 31.873 32.500 0.097 0.000 1.448 99 K HN -0.099 nan 8.250 nan 0.000 0.464 100 F N -0.431 119.503 119.950 -0.026 0.000 2.441 100 F HA -0.436 4.091 4.527 -0.000 0.000 0.218 100 F C 1.877 177.661 175.800 -0.027 0.000 1.375 100 F CA 2.056 60.037 58.000 -0.033 0.000 1.944 100 F CB -1.732 37.236 39.000 -0.055 0.000 0.508 100 F HN 0.264 nan 8.300 nan 0.000 0.307 101 L N 0.213 121.542 121.223 0.177 0.000 2.043 101 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 101 L C 2.236 179.142 176.870 0.061 0.000 1.075 101 L CA 2.281 57.169 54.840 0.079 0.000 0.752 101 L CB -0.661 41.429 42.059 0.052 0.000 0.891 101 L HN 0.443 nan 8.230 nan 0.000 0.432 102 I N -1.293 119.319 120.570 0.071 0.000 2.226 102 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 102 I C 2.349 178.488 176.117 0.036 0.000 1.100 102 I CA 1.190 62.526 61.300 0.059 0.000 1.374 102 I CB -0.411 37.624 38.000 0.059 0.000 1.057 102 I HN 0.338 nan 8.210 nan 0.000 0.413 103 L N 1.149 122.385 121.223 0.020 0.000 2.046 103 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 103 L C 2.306 179.170 176.870 -0.010 0.000 1.077 103 L CA 2.199 57.038 54.840 -0.003 0.000 0.747 103 L CB -1.246 40.797 42.059 -0.027 0.000 0.896 103 L HN 0.182 nan 8.230 nan 0.000 0.432 104 G N -1.060 107.723 108.800 -0.028 0.000 2.453 104 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 104 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 104 G C 1.513 176.422 174.900 0.014 0.000 1.201 104 G CA 0.626 45.714 45.100 -0.020 0.000 0.784 104 G HN 0.586 nan 8.290 nan 0.000 0.545 105 G N 0.756 109.573 108.800 0.028 0.000 2.459 105 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 105 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 105 G C 1.801 176.723 174.900 0.037 0.000 1.183 105 G CA 1.472 46.595 45.100 0.038 0.000 0.776 105 G HN 0.670 nan 8.290 nan 0.000 0.552 106 G N 0.559 109.382 108.800 0.037 0.000 2.448 106 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 106 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 106 G C 2.178 177.104 174.900 0.044 0.000 1.135 106 G CA 1.722 46.844 45.100 0.037 0.000 0.784 106 G HN 0.687 nan 8.290 nan 0.000 0.543 107 S N 1.108 116.835 115.700 0.046 0.000 2.368 107 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 107 S C 2.472 177.155 174.600 0.139 0.000 1.029 107 S CA 2.146 60.392 58.200 0.078 0.000 0.988 107 S CB -1.057 62.182 63.200 0.066 0.000 0.838 107 S HN 0.497 nan 8.310 nan 0.000 0.462 108 T N 1.069 115.678 114.554 0.091 0.000 2.701 108 T HA 0.063 4.412 4.350 -0.000 0.000 0.263 108 T C 1.863 176.607 174.700 0.074 0.000 1.040 108 T CA 1.029 63.172 62.100 0.073 0.000 1.147 108 T CB -0.992 67.883 68.868 0.011 0.000 0.865 108 T HN 0.301 nan 8.240 nan 0.000 0.426 109 L N 1.091 122.345 121.223 0.053 0.000 1.990 109 L HA -0.129 4.210 4.340 -0.000 0.000 0.213 109 L C 3.160 180.067 176.870 0.061 0.000 1.072 109 L CA 1.963 56.828 54.840 0.042 0.000 0.755 109 L CB -0.834 41.245 42.059 0.033 0.000 0.889 109 L HN 0.472 nan 8.230 nan 0.000 0.432 110 A N -1.471 121.391 122.820 0.071 0.000 1.930 110 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 110 A C 2.130 179.793 177.584 0.131 0.000 1.175 110 A CA 1.518 53.600 52.037 0.074 0.000 0.627 110 A CB -0.932 18.095 19.000 0.046 0.000 0.815 110 A HN 0.589 nan 8.150 nan 0.000 0.443 111 Y N 0.582 120.879 120.300 -0.005 0.000 2.114 111 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 111 Y C 1.906 177.803 175.900 -0.005 0.000 1.143 111 Y CA 1.500 59.596 58.100 -0.007 0.000 1.135 111 Y CB -0.361 38.093 38.460 -0.010 0.000 0.980 111 Y HN 0.207 nan 8.280 nan 0.000 0.499 112 L N -1.554 119.748 121.223 0.132 0.000 2.416 112 L HA -0.038 4.302 4.340 -0.000 0.000 0.216 112 L C 2.366 179.263 176.870 0.045 0.000 1.098 112 L CA 0.761 55.609 54.840 0.013 0.000 0.840 112 L CB -0.754 41.237 42.059 -0.113 0.000 0.981 112 L HN 0.087 nan 8.230 nan 0.000 0.462 113 S N 0.321 116.057 115.700 0.059 0.000 2.374 113 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 113 S C 1.012 175.639 174.600 0.044 0.000 1.037 113 S CA 1.399 59.624 58.200 0.042 0.000 1.024 113 S CB -0.072 63.154 63.200 0.043 0.000 0.861 113 S HN 0.455 nan 8.310 nan 0.000 0.456 114 A N 0.953 123.812 122.820 0.066 0.000 2.332 114 A HA 0.613 4.933 4.320 -0.000 0.000 0.300 114 A C -0.259 177.386 177.584 0.102 0.000 1.153 114 A CA -0.441 51.633 52.037 0.062 0.000 0.764 114 A CB 1.103 20.129 19.000 0.044 0.000 1.174 114 A HN 0.296 nan 8.150 nan 0.000 0.467 115 T N -0.429 114.179 114.554 0.090 0.000 3.435 115 T HA 0.770 5.120 4.350 -0.000 0.000 0.344 115 T C -0.041 174.689 174.700 0.049 0.000 1.211 115 T CA 0.558 62.704 62.100 0.078 0.000 1.104 115 T CB 0.423 69.366 68.868 0.125 0.000 1.196 115 T HN 2.696 nan 8.240 nan 0.000 0.471 116 A N 3.264 126.104 122.820 0.033 0.000 5.335 116 A HA -0.035 4.285 4.320 -0.000 0.000 0.248 116 A C 2.032 179.624 177.584 0.013 0.000 2.322 116 A CA 1.950 54.000 52.037 0.022 0.000 0.711 116 A CB -2.453 16.561 19.000 0.023 0.000 0.977 116 A HN 2.609 nan 8.150 nan 0.000 0.326 117 S N -0.594 115.110 115.700 0.007 0.000 2.444 117 S HA -0.146 4.324 4.470 -0.000 0.000 0.274 117 S C 1.997 176.601 174.600 0.007 0.000 1.130 117 S CA 2.781 60.985 58.200 0.005 0.000 1.243 117 S CB -1.331 61.869 63.200 0.000 0.000 1.166 117 S HN 2.591 nan 8.310 nan 0.000 0.439 118 G N -0.074 108.729 108.800 0.005 0.000 3.690 118 G HA2 0.490 4.450 3.960 -0.000 0.000 0.283 118 G HA3 0.490 4.450 3.960 -0.000 0.000 0.283 118 G C -0.025 174.878 174.900 0.005 0.000 1.057 118 G CA 0.420 45.523 45.100 0.005 0.000 0.821 118 G HN 0.548 nan 8.290 nan 0.000 0.526 119 D N -0.742 119.662 120.400 0.007 0.000 4.259 119 D HA -0.319 4.321 4.640 -0.000 0.000 0.150 119 D C 1.008 177.311 176.300 0.006 0.000 0.731 119 D CA 2.452 56.456 54.000 0.007 0.000 1.138 119 D CB -0.667 40.136 40.800 0.006 0.000 0.540 119 D HN 0.877 nan 8.370 nan 0.000 0.507 120 I N -1.453 119.120 120.570 0.004 0.000 5.698 120 I HA -0.209 3.961 4.170 -0.000 0.000 0.126 120 I C -0.270 175.850 176.117 0.004 0.000 1.816 120 I CA 0.436 61.738 61.300 0.004 0.000 2.037 120 I CB -1.046 36.956 38.000 0.004 0.000 3.379 120 I HN 0.296 nan 8.210 nan 0.000 0.169 121 L N 1.645 122.870 121.223 0.004 0.000 2.453 121 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 121 L C -0.664 176.209 176.870 0.004 0.000 1.270 121 L CA -0.299 54.544 54.840 0.005 0.000 0.822 121 L CB -1.088 40.974 42.059 0.004 0.000 1.091 121 L HN 0.257 nan 8.230 nan 0.000 0.546 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.102 63.100 0.004 0.000 0.800 122 P CB 0.000 31.702 31.700 0.004 0.000 0.726