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 3fc0_1_A DATA FIRST_RESID 51 DATA SEQUENCE ScMVKFELSS SKWHMTSPKP HcVNTTSDGK LKILQSGTYL IYGQVIPVDK DATA SEQUENCE KYIKDNAPFV VQIYKKNDVL QTLMNDFQIL PIGGVYELHA GDNIYLKFNS DATA SEQUENCE KDHIQKTNTY WGIILMPDLP FIS 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.683 174.600 0.138 0.000 1.055 51 S CA 0.000 58.275 58.200 0.125 0.000 1.107 51 S CB 0.000 63.250 63.200 0.084 0.000 0.593 52 c N 7.783 126.432 118.600 0.081 0.000 2.781 52 c HA 0.793 5.356 4.570 -0.012 0.000 0.348 52 c C -0.717 173.416 174.090 0.072 0.000 1.051 52 c CA -0.217 56.128 56.329 0.027 0.000 1.347 52 c CB 0.096 42.504 42.510 -0.170 0.000 1.846 52 c HN 0.952 nan 8.230 nan 0.000 0.473 53 M N 6.725 126.389 119.600 0.106 0.000 2.433 53 M HA 0.825 5.297 4.480 -0.012 0.000 0.290 53 M C -1.440 174.987 176.300 0.212 0.000 1.173 53 M CA -0.384 55.022 55.300 0.177 0.000 0.905 53 M CB 2.063 34.756 32.600 0.156 0.000 1.692 53 M HN 0.602 nan 8.290 nan 0.000 0.462 54 V N 0.840 120.944 119.914 0.316 0.000 2.925 54 V HA 0.754 4.867 4.120 -0.012 0.000 0.311 54 V C -1.528 174.926 176.094 0.601 0.000 1.104 54 V CA -0.754 61.784 62.300 0.396 0.000 0.954 54 V CB 1.986 33.944 31.823 0.226 0.000 1.022 54 V HN 0.988 nan 8.190 nan 0.000 0.427 55 K N 3.009 123.783 120.400 0.624 0.000 2.578 55 K HA 0.541 4.854 4.320 -0.012 0.000 0.250 55 K C -2.108 174.610 176.600 0.196 0.000 0.955 55 K CA -0.571 55.976 56.287 0.434 0.000 0.825 55 K CB 1.986 34.663 32.500 0.294 0.000 1.151 55 K HN 0.778 nan 8.250 nan 0.000 0.432 56 F N 3.887 123.521 119.950 -0.527 0.000 2.410 56 F HA 0.308 4.827 4.527 -0.013 0.000 0.349 56 F C -0.257 175.077 175.800 -0.776 0.000 1.117 56 F CA -0.318 56.962 58.000 -1.200 0.000 1.104 56 F CB 0.969 38.581 39.000 -2.314 0.000 1.122 56 F HN 0.410 nan 8.300 nan 0.000 0.483 57 E N 6.987 126.532 120.200 -1.092 0.000 2.109 57 E HA 0.087 4.430 4.350 -0.012 0.000 0.278 57 E C 0.554 176.547 176.600 -1.011 0.000 0.954 57 E CA -0.393 55.568 56.400 -0.732 0.000 0.779 57 E CB 1.961 31.421 29.700 -0.400 0.000 1.093 57 E HN 0.766 nan 8.360 nan 0.000 0.401 58 L N 4.007 124.839 121.223 -0.651 0.000 2.201 58 L HA -0.190 4.143 4.340 -0.012 0.000 0.212 58 L C 2.058 178.773 176.870 -0.258 0.000 1.105 58 L CA 1.878 56.480 54.840 -0.397 0.000 0.775 58 L CB -0.522 41.513 42.059 -0.040 0.000 0.913 58 L HN 0.492 nan 8.230 nan 0.000 0.440 59 S N -1.745 113.822 115.700 -0.221 0.000 2.383 59 S HA -0.138 4.325 4.470 -0.012 0.000 0.227 59 S C 1.813 176.326 174.600 -0.145 0.000 1.026 59 S CA 1.165 59.284 58.200 -0.135 0.000 0.981 59 S CB -0.755 62.387 63.200 -0.097 0.000 0.818 59 S HN 0.631 nan 8.310 nan 0.000 0.472 60 S N -0.618 114.949 115.700 -0.221 0.000 2.512 60 S HA 0.368 4.831 4.470 -0.012 0.000 0.216 60 S C 0.725 175.189 174.600 -0.227 0.000 1.006 60 S CA 0.287 58.379 58.200 -0.179 0.000 0.915 60 S CB -0.118 62.994 63.200 -0.146 0.000 0.824 60 S HN 0.401 nan 8.310 nan 0.000 0.497 61 S N 1.197 116.646 115.700 -0.419 0.000 3.641 61 S HA -0.090 4.373 4.470 -0.012 0.000 0.346 61 S C -0.440 173.952 174.600 -0.347 0.000 1.074 61 S CA 0.623 58.576 58.200 -0.412 0.000 1.026 61 S CB -0.923 62.279 63.200 0.003 0.000 0.908 61 S HN 0.529 nan 8.310 nan 0.000 0.479 62 K N -0.088 119.984 120.400 -0.546 0.000 2.259 62 K HA 0.475 4.787 4.320 -0.012 0.000 0.249 62 K C -0.400 176.002 176.600 -0.329 0.000 0.942 62 K CA -0.460 55.660 56.287 -0.278 0.000 0.816 62 K CB 0.988 33.357 32.500 -0.219 0.000 1.155 62 K HN 0.241 nan 8.250 nan 0.000 0.428 63 W N 2.309 123.610 121.300 0.001 0.000 2.365 63 W HA 0.251 4.902 4.660 -0.014 0.000 0.316 63 W C 0.719 177.194 176.519 -0.072 0.000 1.164 63 W CA -0.240 57.160 57.345 0.092 0.000 1.204 63 W CB 0.714 30.266 29.460 0.152 0.000 1.213 63 W HN 0.278 nan 8.180 nan 0.000 0.539 64 H N 4.247 123.470 119.070 0.255 0.000 2.459 64 H HA 0.533 5.082 4.556 -0.012 0.000 0.332 64 H C -0.156 175.293 175.328 0.202 0.000 1.094 64 H CA -0.512 55.632 56.048 0.159 0.000 1.224 64 H CB 1.362 31.167 29.762 0.071 0.000 1.449 64 H HN 0.230 nan 8.280 nan 0.000 0.484 65 M N 0.652 120.386 119.600 0.223 0.000 2.619 65 M HA 0.177 4.650 4.480 -0.012 0.000 0.297 65 M C 1.184 177.559 176.300 0.124 0.000 1.229 65 M CA -0.891 54.511 55.300 0.171 0.000 0.860 65 M CB 2.282 34.952 32.600 0.117 0.000 1.741 65 M HN 0.505 nan 8.290 nan 0.000 0.462 66 T N -2.458 112.162 114.554 0.109 0.000 2.915 66 T HA 0.010 4.353 4.350 -0.012 0.000 0.269 66 T C 0.733 175.478 174.700 0.074 0.000 1.071 66 T CA 1.019 63.172 62.100 0.088 0.000 1.132 66 T CB -0.308 68.612 68.868 0.087 0.000 0.878 66 T HN 0.784 nan 8.240 nan 0.000 0.479 67 S N -0.119 115.623 115.700 0.070 0.000 2.607 67 S HA 0.565 5.028 4.470 -0.012 0.000 0.273 67 S C -2.758 171.870 174.600 0.047 0.000 1.148 67 S CA -1.377 56.859 58.200 0.059 0.000 0.833 67 S CB 1.727 64.970 63.200 0.071 0.000 1.130 67 S HN -0.140 nan 8.310 nan 0.000 0.470 68 P HA 0.047 nan 4.420 nan 0.000 0.216 68 P C -0.226 177.087 177.300 0.021 0.000 1.150 68 P CA 1.270 64.386 63.100 0.028 0.000 0.837 68 P CB 0.098 31.813 31.700 0.024 0.000 0.786 69 K N -0.771 119.646 120.400 0.027 0.000 2.687 69 K HA 0.322 4.634 4.320 -0.012 0.000 0.197 69 K C -2.742 173.879 176.600 0.035 0.000 1.049 69 K CA -1.872 54.426 56.287 0.019 0.000 1.030 69 K CB 1.087 33.600 32.500 0.022 0.000 1.261 69 K HN -0.003 nan 8.250 nan 0.000 0.565 70 P HA -0.071 nan 4.420 nan 0.000 0.260 70 P C 0.581 177.884 177.300 0.005 0.000 1.172 70 P CA 0.384 63.488 63.100 0.006 0.000 0.760 70 P CB 0.313 31.983 31.700 -0.050 0.000 0.773 71 H N 1.082 120.167 119.070 0.024 0.000 2.495 71 H HA -0.073 4.475 4.556 -0.012 0.000 0.287 71 H C 1.450 176.803 175.328 0.041 0.000 1.033 71 H CA 1.201 57.265 56.048 0.026 0.000 1.307 71 H CB -0.762 29.016 29.762 0.026 0.000 1.401 71 H HN 0.482 nan 8.280 nan 0.000 0.555 72 c N 0.151 118.486 118.600 -0.441 0.000 2.634 72 c HA 0.520 5.083 4.570 -0.012 0.000 0.268 72 c C 0.841 174.901 174.090 -0.049 0.000 1.322 72 c CA -0.105 56.101 56.329 -0.206 0.000 1.737 72 c CB -0.744 41.645 42.510 -0.202 0.000 1.976 72 c HN 0.466 nan 8.230 nan 0.000 0.547 73 V N -1.406 118.453 119.914 -0.091 0.000 3.114 73 V HA 0.587 4.700 4.120 -0.012 0.000 0.308 73 V C -1.484 174.533 176.094 -0.130 0.000 1.168 73 V CA -0.883 61.349 62.300 -0.112 0.000 1.015 73 V CB 1.454 33.184 31.823 -0.156 0.000 1.050 73 V HN 0.354 nan 8.190 nan 0.000 0.433 74 N N 0.818 119.433 118.700 -0.142 0.000 2.361 74 N HA 0.756 5.489 4.740 -0.012 0.000 0.302 74 N C -0.582 174.772 175.510 -0.260 0.000 1.074 74 N CA -0.494 52.460 53.050 -0.161 0.000 0.850 74 N CB 2.074 40.502 38.487 -0.097 0.000 1.228 74 N HN 1.040 nan 8.380 nan 0.000 0.491 75 T N -1.733 112.601 114.554 -0.367 0.000 2.945 75 T HA 0.589 4.932 4.350 -0.012 0.000 0.286 75 T C 0.165 174.748 174.700 -0.195 0.000 1.025 75 T CA -0.828 60.926 62.100 -0.576 0.000 1.039 75 T CB 1.529 69.585 68.868 -1.353 0.000 1.068 75 T HN 0.445 nan 8.240 nan 0.000 0.497 76 T N -1.798 112.782 114.554 0.043 0.000 2.912 76 T HA 0.462 4.805 4.350 -0.012 0.000 0.288 76 T C 1.327 176.244 174.700 0.362 0.000 1.030 76 T CA -0.263 61.933 62.100 0.160 0.000 1.020 76 T CB 1.499 70.424 68.868 0.095 0.000 1.056 76 T HN 0.736 nan 8.240 nan 0.000 0.480 77 S N 0.236 116.092 115.700 0.260 0.000 2.515 77 S HA -0.072 4.391 4.470 -0.012 0.000 0.231 77 S C 1.023 175.778 174.600 0.259 0.000 0.987 77 S CA 0.620 59.006 58.200 0.310 0.000 0.936 77 S CB -0.584 62.739 63.200 0.206 0.000 0.766 77 S HN 0.897 nan 8.310 nan 0.000 0.528 78 D N 0.629 121.116 120.400 0.146 0.000 2.336 78 D HA 0.274 4.907 4.640 -0.012 0.000 0.228 78 D C 1.175 177.396 176.300 -0.132 0.000 1.120 78 D CA 0.298 54.344 54.000 0.077 0.000 0.839 78 D CB -0.635 40.206 40.800 0.069 0.000 0.932 78 D HN 0.500 nan 8.370 nan 0.000 0.509 79 G N 0.401 108.950 108.800 -0.417 0.000 2.137 79 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.237 79 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.237 79 G C 0.001 174.983 174.900 0.138 0.000 1.002 79 G CA -0.011 44.474 45.100 -1.025 0.000 0.702 79 G HN 0.461 nan 8.290 nan 0.000 0.515 80 K N -0.791 119.764 120.400 0.258 0.000 2.185 80 K HA 0.853 5.166 4.320 -0.012 0.000 0.240 80 K C -0.058 176.673 176.600 0.219 0.000 0.983 80 K CA -0.787 55.656 56.287 0.260 0.000 0.873 80 K CB 1.773 34.333 32.500 0.100 0.000 1.118 80 K HN 0.125 nan 8.250 nan 0.000 0.441 81 L N 1.271 122.570 121.223 0.126 0.000 2.401 81 L HA 0.445 4.778 4.340 -0.012 0.000 0.266 81 L C -0.755 176.093 176.870 -0.037 0.000 0.991 81 L CA -0.818 54.004 54.840 -0.031 0.000 0.818 81 L CB 2.192 44.232 42.059 -0.031 0.000 1.321 81 L HN 0.515 nan 8.230 nan 0.000 0.413 82 K N 3.209 123.558 120.400 -0.084 0.000 2.244 82 K HA 0.500 4.812 4.320 -0.012 0.000 0.260 82 K C -0.916 175.630 176.600 -0.090 0.000 0.951 82 K CA -0.743 55.507 56.287 -0.062 0.000 0.826 82 K CB 1.334 33.806 32.500 -0.046 0.000 1.108 82 K HN 0.366 nan 8.250 nan 0.000 0.433 83 I N 6.495 127.010 120.570 -0.092 0.000 2.416 83 I HA 0.039 4.202 4.170 -0.012 0.000 0.288 83 I C 1.051 177.147 176.117 -0.035 0.000 1.051 83 I CA 0.098 61.325 61.300 -0.121 0.000 1.375 83 I CB 0.960 38.859 38.000 -0.169 0.000 1.407 83 I HN 0.795 nan 8.210 nan 0.000 0.516 84 L N 4.303 125.522 121.223 -0.006 0.000 2.470 84 L HA 0.178 4.510 4.340 -0.012 0.000 0.219 84 L C 0.874 177.791 176.870 0.078 0.000 1.071 84 L CA 0.293 55.152 54.840 0.032 0.000 0.850 84 L CB 0.117 42.191 42.059 0.025 0.000 1.040 84 L HN 0.598 nan 8.230 nan 0.000 0.475 85 Q N 0.696 120.570 119.800 0.123 0.000 2.333 85 Q HA 0.301 4.634 4.340 -0.012 0.000 0.268 85 Q C -0.757 175.371 176.000 0.213 0.000 1.007 85 Q CA -0.355 55.546 55.803 0.164 0.000 0.810 85 Q CB 1.788 30.632 28.738 0.177 0.000 1.264 85 Q HN 0.029 nan 8.270 nan 0.000 0.452 86 S N 1.844 117.629 115.700 0.142 0.000 2.549 86 S HA 0.653 5.116 4.470 -0.012 0.000 0.283 86 S C 0.043 174.685 174.600 0.069 0.000 1.320 86 S CA 0.466 58.725 58.200 0.098 0.000 1.058 86 S CB 0.936 64.177 63.200 0.069 0.000 0.882 86 S HN 0.863 nan 8.310 nan 0.000 0.498 87 G N 1.605 110.436 108.800 0.052 0.000 2.317 87 G HA2 0.344 4.296 3.960 -0.012 0.000 0.293 87 G HA3 0.344 4.296 3.960 -0.012 0.000 0.293 87 G C -1.343 173.528 174.900 -0.047 0.000 1.287 87 G CA -0.871 44.191 45.100 -0.064 0.000 0.850 87 G HN 0.531 nan 8.290 nan 0.000 0.515 88 T N 1.132 115.595 114.554 -0.153 0.000 2.743 88 T HA 0.591 4.934 4.350 -0.012 0.000 0.293 88 T C -1.106 173.490 174.700 -0.173 0.000 0.945 88 T CA 0.436 62.492 62.100 -0.075 0.000 1.030 88 T CB 0.315 69.143 68.868 -0.068 0.000 0.912 88 T HN 0.334 nan 8.240 nan 0.000 0.483 89 Y N 1.654 121.984 120.300 0.050 0.000 2.524 89 Y HA 0.593 5.134 4.550 -0.015 0.000 0.344 89 Y C -0.225 175.751 175.900 0.127 0.000 1.012 89 Y CA -1.513 56.640 58.100 0.089 0.000 1.068 89 Y CB 1.429 39.951 38.460 0.103 0.000 1.249 89 Y HN 0.415 nan 8.280 nan 0.000 0.468 90 L N 4.354 125.763 121.223 0.310 0.000 2.262 90 L HA 0.545 4.877 4.340 -0.012 0.000 0.288 90 L C -1.033 176.086 176.870 0.415 0.000 1.035 90 L CA -0.306 54.709 54.840 0.292 0.000 0.820 90 L CB -0.104 42.077 42.059 0.204 0.000 1.204 90 L HN 0.479 nan 8.230 nan 0.000 0.424 91 I N 6.584 127.389 120.570 0.392 0.000 2.365 91 I HA 0.341 4.504 4.170 -0.012 0.000 0.291 91 I C -0.515 175.819 176.117 0.362 0.000 1.004 91 I CA -0.457 61.039 61.300 0.327 0.000 1.311 91 I CB 0.684 38.795 38.000 0.186 0.000 1.401 91 I HN 0.701 nan 8.210 nan 0.000 0.491 92 Y N 3.686 124.126 120.300 0.233 0.000 2.677 92 Y HA 0.961 5.502 4.550 -0.016 0.000 0.334 92 Y C -0.256 175.792 175.900 0.246 0.000 1.154 92 Y CA -0.997 57.234 58.100 0.218 0.000 1.070 92 Y CB 1.695 40.295 38.460 0.234 0.000 1.294 92 Y HN 0.726 nan 8.280 nan 0.000 0.475 93 G N 0.471 109.383 108.800 0.188 0.000 2.352 93 G HA2 0.383 4.336 3.960 -0.012 0.000 0.302 93 G HA3 0.383 4.336 3.960 -0.012 0.000 0.302 93 G C -2.533 172.220 174.900 -0.246 0.000 1.370 93 G CA -1.230 43.820 45.100 -0.085 0.000 0.918 93 G HN 0.746 nan 8.290 nan 0.000 0.610 94 Q N -0.570 118.829 119.800 -0.668 0.000 2.321 94 Q HA 0.592 4.924 4.340 -0.012 0.000 0.270 94 Q C -0.929 174.997 176.000 -0.123 0.000 1.032 94 Q CA -0.886 54.720 55.803 -0.328 0.000 0.784 94 Q CB 3.127 31.655 28.738 -0.350 0.000 1.264 94 Q HN 0.439 nan 8.270 nan 0.000 0.448 95 V N 4.078 124.034 119.914 0.070 0.000 2.370 95 V HA 0.373 4.486 4.120 -0.012 0.000 0.283 95 V C -0.282 175.937 176.094 0.209 0.000 1.023 95 V CA -0.666 61.758 62.300 0.207 0.000 0.857 95 V CB 1.336 33.350 31.823 0.319 0.000 0.985 95 V HN 0.640 nan 8.190 nan 0.000 0.443 96 I N 7.866 128.520 120.570 0.139 0.000 2.312 96 I HA 0.423 4.586 4.170 -0.012 0.000 0.290 96 I C -2.260 173.856 176.117 -0.002 0.000 1.008 96 I CA -2.662 58.680 61.300 0.070 0.000 1.226 96 I CB 1.598 39.634 38.000 0.060 0.000 1.371 96 I HN 0.398 nan 8.210 nan 0.000 0.468 97 P HA 0.254 nan 4.420 nan 0.000 0.284 97 P C -0.224 177.014 177.300 -0.104 0.000 1.258 97 P CA -0.427 62.458 63.100 -0.359 0.000 0.824 97 P CB 1.552 32.602 31.700 -1.083 0.000 1.038 98 V N 2.354 122.262 119.914 -0.010 0.000 2.872 98 V HA -0.047 4.066 4.120 -0.012 0.000 0.307 98 V C 1.250 177.372 176.094 0.046 0.000 1.072 98 V CA 0.318 62.649 62.300 0.052 0.000 1.148 98 V CB -0.243 31.628 31.823 0.079 0.000 0.954 98 V HN 0.653 nan 8.190 nan 0.000 0.490 99 D N 3.070 123.528 120.400 0.097 0.000 2.488 99 D HA -0.049 4.584 4.640 -0.012 0.000 0.238 99 D C 1.115 177.284 176.300 -0.219 0.000 1.138 99 D CA 0.172 54.154 54.000 -0.031 0.000 0.873 99 D CB 0.662 41.429 40.800 -0.055 0.000 1.183 99 D HN 0.613 nan 8.370 nan 0.000 0.458 100 K N 3.425 123.630 120.400 -0.325 0.000 2.160 100 K HA -0.219 4.093 4.320 -0.012 0.000 0.206 100 K C 1.932 178.260 176.600 -0.453 0.000 1.047 100 K CA 1.533 57.466 56.287 -0.589 0.000 0.930 100 K CB 0.029 32.288 32.500 -0.402 0.000 0.720 100 K HN 0.487 nan 8.250 nan 0.000 0.450 101 K N -0.789 119.357 120.400 -0.423 0.000 2.280 101 K HA -0.179 4.133 4.320 -0.012 0.000 0.202 101 K C 1.026 177.391 176.600 -0.392 0.000 1.047 101 K CA 1.485 57.510 56.287 -0.438 0.000 0.942 101 K CB -0.203 31.971 32.500 -0.543 0.000 0.739 101 K HN 0.164 nan 8.250 nan 0.000 0.457 102 Y N 1.013 121.211 120.300 -0.170 0.000 2.500 102 Y HA 0.244 4.786 4.550 -0.012 0.000 0.270 102 Y C 0.499 176.310 175.900 -0.148 0.000 1.134 102 Y CA -0.776 57.246 58.100 -0.129 0.000 1.293 102 Y CB 0.416 38.818 38.460 -0.097 0.000 1.063 102 Y HN -0.038 nan 8.280 nan 0.000 0.534 103 I N 1.898 122.381 120.570 -0.144 0.000 2.322 103 I HA 0.116 4.278 4.170 -0.012 0.000 0.292 103 I C 0.484 176.518 176.117 -0.138 0.000 1.060 103 I CA -0.436 60.751 61.300 -0.187 0.000 1.309 103 I CB 1.159 38.843 38.000 -0.527 0.000 1.415 103 I HN -0.009 nan 8.210 nan 0.000 0.492 104 K N 4.412 124.788 120.400 -0.040 0.000 2.500 104 K HA 0.157 4.470 4.320 -0.012 0.000 0.206 104 K C -0.016 176.580 176.600 -0.006 0.000 1.034 104 K CA -0.025 56.247 56.287 -0.026 0.000 1.179 104 K CB 0.005 32.504 32.500 -0.001 0.000 0.884 104 K HN 0.720 nan 8.250 nan 0.000 0.493 105 D N -2.070 118.334 120.400 0.006 0.000 2.904 105 D HA 0.162 4.795 4.640 -0.012 0.000 0.290 105 D C -0.055 176.270 176.300 0.042 0.000 1.180 105 D CA -0.736 53.285 54.000 0.034 0.000 1.065 105 D CB 0.171 41.011 40.800 0.068 0.000 1.386 105 D HN -0.171 nan 8.370 nan 0.000 0.599 106 N N -0.604 118.142 118.700 0.077 0.000 2.401 106 N HA 0.412 5.145 4.740 -0.012 0.000 0.264 106 N C -0.643 174.961 175.510 0.156 0.000 1.238 106 N CA -0.396 52.711 53.050 0.095 0.000 0.889 106 N CB 1.423 39.949 38.487 0.065 0.000 1.196 106 N HN 0.510 nan 8.380 nan 0.000 0.511 107 A N 2.638 125.588 122.820 0.217 0.000 2.450 107 A HA 0.333 4.646 4.320 -0.012 0.000 0.255 107 A C -1.944 175.882 177.584 0.404 0.000 1.096 107 A CA -0.896 51.314 52.037 0.288 0.000 0.778 107 A CB 0.146 19.345 19.000 0.330 0.000 1.031 107 A HN 0.078 nan 8.150 nan 0.000 0.494 108 P HA 0.212 nan 4.420 nan 0.000 0.276 108 P C -0.773 176.665 177.300 0.230 0.000 1.244 108 P CA -0.320 62.929 63.100 0.248 0.000 0.801 108 P CB 0.555 32.330 31.700 0.124 0.000 1.006 109 F N 2.965 122.712 119.950 -0.338 0.000 2.404 109 F HA 0.347 4.867 4.527 -0.011 0.000 0.359 109 F C -1.001 174.690 175.800 -0.182 0.000 1.134 109 F CA -0.608 57.096 58.000 -0.494 0.000 1.160 109 F CB -0.062 38.105 39.000 -1.388 0.000 1.186 109 F HN -0.048 nan 8.300 nan 0.000 0.526 110 V N 6.578 126.290 119.914 -0.337 0.000 2.709 110 V HA 0.589 4.702 4.120 -0.012 0.000 0.308 110 V C -0.882 175.011 176.094 -0.335 0.000 1.062 110 V CA -0.911 61.181 62.300 -0.347 0.000 0.901 110 V CB 1.914 33.651 31.823 -0.143 0.000 1.003 110 V HN 0.476 nan 8.190 nan 0.000 0.425 111 V N 4.160 123.848 119.914 -0.377 0.000 2.656 111 V HA 0.557 4.670 4.120 -0.012 0.000 0.307 111 V C -0.591 175.317 176.094 -0.310 0.000 1.051 111 V CA -0.571 61.543 62.300 -0.310 0.000 0.893 111 V CB 1.962 33.614 31.823 -0.285 0.000 0.999 111 V HN 0.942 nan 8.190 nan 0.000 0.426 112 Q N 3.195 122.793 119.800 -0.336 0.000 2.377 112 Q HA 0.688 5.021 4.340 -0.012 0.000 0.271 112 Q C -1.340 174.417 176.000 -0.405 0.000 1.077 112 Q CA -0.705 54.895 55.803 -0.338 0.000 0.820 112 Q CB 3.220 31.795 28.738 -0.272 0.000 1.347 112 Q HN 0.642 nan 8.270 nan 0.000 0.444 113 I N 2.013 122.306 120.570 -0.461 0.000 2.354 113 I HA 0.328 4.491 4.170 -0.012 0.000 0.292 113 I C -1.042 174.702 176.117 -0.623 0.000 0.989 113 I CA -0.667 60.340 61.300 -0.488 0.000 1.188 113 I CB 0.792 38.528 38.000 -0.441 0.000 1.342 113 I HN 0.508 nan 8.210 nan 0.000 0.457 114 Y N 4.944 124.814 120.300 -0.717 0.000 2.387 114 Y HA 0.412 4.958 4.550 -0.007 0.000 0.330 114 Y C 0.182 175.701 175.900 -0.635 0.000 1.133 114 Y CA -0.468 57.187 58.100 -0.741 0.000 1.152 114 Y CB 1.699 39.448 38.460 -1.185 0.000 1.215 114 Y HN 0.388 nan 8.280 nan 0.000 0.466 115 K N 3.043 123.281 120.400 -0.270 0.000 2.483 115 K HA 0.525 4.837 4.320 -0.012 0.000 0.256 115 K C 0.238 176.820 176.600 -0.029 0.000 0.961 115 K CA 0.265 56.458 56.287 -0.157 0.000 0.873 115 K CB 0.670 33.073 32.500 -0.161 0.000 1.107 115 K HN 0.798 nan 8.250 nan 0.000 0.432 116 K N 2.863 123.296 120.400 0.056 0.000 1.699 116 K HA -0.331 3.982 4.320 -0.012 0.000 0.127 116 K C 0.237 176.939 176.600 0.170 0.000 1.157 116 K CA 2.294 58.650 56.287 0.115 0.000 0.341 116 K CB -1.971 30.562 32.500 0.054 0.000 0.645 116 K HN 0.913 nan 8.250 nan 0.000 0.848 117 N N 1.799 120.571 118.700 0.120 0.000 2.273 117 N HA 0.249 4.982 4.740 -0.012 0.000 0.231 117 N C -1.109 174.485 175.510 0.139 0.000 1.134 117 N CA -0.010 53.133 53.050 0.155 0.000 0.856 117 N CB 0.553 39.089 38.487 0.082 0.000 1.068 117 N HN 0.559 nan 8.380 nan 0.000 0.510 118 D N 0.454 120.894 120.400 0.067 0.000 2.163 118 D HA 0.197 4.830 4.640 -0.012 0.000 0.248 118 D C -0.161 176.008 176.300 -0.218 0.000 1.035 118 D CA -0.363 53.610 54.000 -0.045 0.000 0.872 118 D CB 2.280 43.039 40.800 -0.068 0.000 1.183 118 D HN -0.223 nan 8.370 nan 0.000 0.445 119 V N 3.271 122.974 119.914 -0.351 0.000 2.406 119 V HA 0.090 4.203 4.120 -0.012 0.000 0.272 119 V C 1.569 177.388 176.094 -0.459 0.000 1.043 119 V CA -0.251 61.639 62.300 -0.685 0.000 0.915 119 V CB 1.308 32.773 31.823 -0.598 0.000 0.988 119 V HN 0.493 nan 8.190 nan 0.000 0.466 120 L N 3.816 124.730 121.223 -0.515 0.000 2.127 120 L HA 0.097 4.430 4.340 -0.012 0.000 0.203 120 L C 0.992 177.659 176.870 -0.338 0.000 1.080 120 L CA 1.132 55.720 54.840 -0.421 0.000 0.768 120 L CB 0.257 41.966 42.059 -0.584 0.000 0.924 120 L HN 0.890 nan 8.230 nan 0.000 0.444 121 Q N -1.719 117.860 119.800 -0.369 0.000 2.472 121 Q HA 0.336 4.669 4.340 -0.012 0.000 0.281 121 Q C -1.427 174.410 176.000 -0.271 0.000 0.997 121 Q CA -0.763 54.895 55.803 -0.241 0.000 0.828 121 Q CB 1.916 30.566 28.738 -0.147 0.000 1.443 121 Q HN -0.221 nan 8.270 nan 0.000 0.390 122 T N 2.641 117.073 114.554 -0.202 0.000 2.841 122 T HA 0.578 4.921 4.350 -0.012 0.000 0.285 122 T C -0.738 173.864 174.700 -0.163 0.000 0.991 122 T CA -0.546 61.434 62.100 -0.200 0.000 0.966 122 T CB 0.605 69.370 68.868 -0.171 0.000 0.962 122 T HN 0.441 nan 8.240 nan 0.000 0.438 123 L N 3.690 124.798 121.223 -0.192 0.000 2.362 123 L HA 0.787 5.120 4.340 -0.012 0.000 0.271 123 L C -0.438 176.292 176.870 -0.233 0.000 1.002 123 L CA -0.926 53.805 54.840 -0.182 0.000 0.818 123 L CB 2.132 44.078 42.059 -0.187 0.000 1.298 123 L HN 0.535 nan 8.230 nan 0.000 0.420 124 M N 3.716 123.208 119.600 -0.179 0.000 2.470 124 M HA 0.529 5.002 4.480 -0.012 0.000 0.285 124 M C -1.986 174.261 176.300 -0.088 0.000 1.213 124 M CA -0.310 54.875 55.300 -0.191 0.000 0.901 124 M CB 2.805 35.332 32.600 -0.122 0.000 1.718 124 M HN 0.801 nan 8.290 nan 0.000 0.469 125 N N 0.597 119.282 118.700 -0.025 0.000 3.106 125 N HA 0.276 5.009 4.740 -0.012 0.000 0.253 125 N C -1.995 173.585 175.510 0.117 0.000 1.506 125 N CA -0.644 52.447 53.050 0.069 0.000 0.876 125 N CB 0.727 39.271 38.487 0.096 0.000 1.452 125 N HN 0.566 nan 8.380 nan 0.000 0.542 126 D N -0.087 120.392 120.400 0.132 0.000 2.741 126 D HA 0.302 4.934 4.640 -0.012 0.000 0.233 126 D C -0.649 175.813 176.300 0.271 0.000 1.160 126 D CA -0.322 53.801 54.000 0.204 0.000 1.003 126 D CB -1.294 39.598 40.800 0.155 0.000 1.064 126 D HN 0.496 nan 8.370 nan 0.000 0.503 127 F N -0.192 119.769 119.950 0.018 0.000 2.969 127 F HA -0.303 4.219 4.527 -0.009 0.000 0.273 127 F C 0.586 176.272 175.800 -0.189 0.000 0.986 127 F CA 0.593 58.423 58.000 -0.283 0.000 0.926 127 F CB -1.531 37.286 39.000 -0.304 0.000 0.887 127 F HN 0.297 nan 8.300 nan 0.000 0.816 128 Q N -0.249 119.566 119.800 0.026 0.000 2.359 128 Q HA 0.699 5.031 4.340 -0.012 0.000 0.275 128 Q C 0.322 176.371 176.000 0.082 0.000 1.082 128 Q CA -1.501 54.333 55.803 0.052 0.000 0.849 128 Q CB 2.177 30.962 28.738 0.078 0.000 1.377 128 Q HN 0.247 nan 8.270 nan 0.000 0.452 129 I N 1.674 122.286 120.570 0.070 0.000 2.845 129 I HA -0.161 4.002 4.170 -0.012 0.000 0.296 129 I C -0.438 175.759 176.117 0.133 0.000 1.216 129 I CA 0.477 61.834 61.300 0.095 0.000 1.438 129 I CB 0.123 38.167 38.000 0.074 0.000 1.342 129 I HN 0.313 nan 8.210 nan 0.000 0.577 130 L N 10.021 131.340 121.223 0.161 0.000 2.401 130 L HA 0.539 4.872 4.340 -0.012 0.000 0.263 130 L C -2.514 174.399 176.870 0.072 0.000 1.004 130 L CA -1.668 53.254 54.840 0.137 0.000 0.881 130 L CB 1.059 43.230 42.059 0.187 0.000 1.219 130 L HN 0.234 nan 8.230 nan 0.000 0.441 131 P HA 0.296 nan 4.420 nan 0.000 0.271 131 P C -0.720 176.600 177.300 0.034 0.000 1.218 131 P CA 0.029 63.157 63.100 0.047 0.000 0.780 131 P CB 0.677 32.418 31.700 0.068 0.000 0.901 132 I N -2.041 118.552 120.570 0.038 0.000 3.108 132 I HA 0.898 5.061 4.170 -0.012 0.000 0.312 132 I C 0.341 176.503 176.117 0.075 0.000 1.095 132 I CA -0.730 60.580 61.300 0.017 0.000 1.000 132 I CB 1.882 39.857 38.000 -0.043 0.000 1.229 132 I HN 0.675 nan 8.210 nan 0.000 0.454 133 G N 1.472 110.317 108.800 0.075 0.000 2.466 133 G HA2 0.420 4.372 3.960 -0.012 0.000 0.218 133 G HA3 0.420 4.372 3.960 -0.012 0.000 0.218 133 G C -0.078 174.987 174.900 0.275 0.000 1.237 133 G CA -0.076 45.130 45.100 0.177 0.000 0.954 133 G HN 2.494 nan 8.290 nan 0.000 0.580 134 G N -3.078 105.902 108.800 0.300 0.000 2.369 134 G HA2 0.514 4.467 3.960 -0.012 0.000 0.293 134 G HA3 0.514 4.467 3.960 -0.012 0.000 0.293 134 G C -0.967 173.972 174.900 0.064 0.000 1.301 134 G CA 0.457 45.635 45.100 0.130 0.000 0.913 134 G HN 1.811 nan 8.290 nan 0.000 0.540 135 V N 0.817 120.612 119.914 -0.198 0.000 2.461 135 V HA 0.619 4.732 4.120 -0.012 0.000 0.275 135 V C -0.683 175.102 176.094 -0.515 0.000 1.047 135 V CA 0.039 62.233 62.300 -0.177 0.000 0.955 135 V CB 0.351 32.096 31.823 -0.130 0.000 0.988 135 V HN 0.591 nan 8.190 nan 0.000 0.471 136 Y N 1.843 122.188 120.300 0.074 0.000 2.492 136 Y HA 0.483 5.031 4.550 -0.003 0.000 0.346 136 Y C 0.043 175.990 175.900 0.079 0.000 0.997 136 Y CA -1.147 56.986 58.100 0.056 0.000 1.025 136 Y CB 1.808 40.291 38.460 0.039 0.000 1.263 136 Y HN 0.502 nan 8.280 nan 0.000 0.454 137 E N 2.918 123.223 120.200 0.175 0.000 2.180 137 E HA 0.415 4.757 4.350 -0.012 0.000 0.283 137 E C -1.202 175.443 176.600 0.075 0.000 1.061 137 E CA 0.172 56.624 56.400 0.087 0.000 0.861 137 E CB 0.289 30.004 29.700 0.026 0.000 1.056 137 E HN 0.448 nan 8.360 nan 0.000 0.407 138 L N 3.145 124.408 121.223 0.066 0.000 2.319 138 L HA 0.553 4.885 4.340 -0.012 0.000 0.267 138 L C -0.275 176.516 176.870 -0.132 0.000 1.011 138 L CA -1.018 53.828 54.840 0.012 0.000 0.818 138 L CB 1.464 43.480 42.059 -0.072 0.000 1.316 138 L HN 0.554 nan 8.230 nan 0.000 0.432 139 H N -0.238 118.867 119.070 0.058 0.000 2.679 139 H HA 0.551 5.099 4.556 -0.013 0.000 0.367 139 H C -0.154 175.197 175.328 0.039 0.000 1.162 139 H CA -0.558 55.527 56.048 0.062 0.000 1.181 139 H CB 1.782 31.569 29.762 0.042 0.000 1.693 139 H HN 0.749 nan 8.280 nan 0.000 0.538 140 A N 1.368 124.289 122.820 0.169 0.000 2.580 140 A HA 0.344 4.656 4.320 -0.012 0.000 0.244 140 A C 1.534 179.165 177.584 0.079 0.000 1.045 140 A CA 1.215 53.314 52.037 0.103 0.000 0.761 140 A CB -1.155 17.901 19.000 0.094 0.000 0.962 140 A HN 1.230 nan 8.150 nan 0.000 0.512 141 G N 2.208 111.034 108.800 0.043 0.000 2.232 141 G HA2 -0.183 3.770 3.960 -0.012 0.000 0.226 141 G HA3 -0.183 3.770 3.960 -0.012 0.000 0.226 141 G C -0.044 174.868 174.900 0.020 0.000 0.996 141 G CA 0.223 45.338 45.100 0.026 0.000 0.626 141 G HN 0.831 nan 8.290 nan 0.000 0.509 142 D N 1.933 122.348 120.400 0.024 0.000 2.414 142 D HA 0.334 4.966 4.640 -0.012 0.000 0.242 142 D C 0.583 176.880 176.300 -0.005 0.000 1.129 142 D CA 0.241 54.248 54.000 0.011 0.000 0.885 142 D CB 0.392 41.195 40.800 0.005 0.000 1.198 142 D HN 0.547 nan 8.370 nan 0.000 0.437 143 N N 1.949 120.666 118.700 0.027 0.000 2.430 143 N HA 0.455 5.188 4.740 -0.012 0.000 0.298 143 N C -0.438 175.107 175.510 0.058 0.000 1.130 143 N CA -0.654 52.432 53.050 0.060 0.000 0.894 143 N CB 2.076 40.641 38.487 0.130 0.000 1.209 143 N HN 0.246 nan 8.380 nan 0.000 0.503 144 I N 1.556 122.164 120.570 0.063 0.000 2.498 144 I HA 0.411 4.574 4.170 -0.012 0.000 0.290 144 I C -0.971 175.205 176.117 0.097 0.000 1.032 144 I CA -0.626 60.655 61.300 -0.033 0.000 1.073 144 I CB 1.154 39.100 38.000 -0.089 0.000 1.251 144 I HN 0.662 nan 8.210 nan 0.000 0.426 145 Y N 4.388 124.629 120.300 -0.098 0.000 2.689 145 Y HA 0.723 5.268 4.550 -0.008 0.000 0.333 145 Y C -1.951 173.779 175.900 -0.283 0.000 1.208 145 Y CA -1.360 56.647 58.100 -0.156 0.000 1.055 145 Y CB 0.910 39.298 38.460 -0.120 0.000 1.304 145 Y HN 0.225 nan 8.280 nan 0.000 0.455 146 L N 2.166 123.178 121.223 -0.352 0.000 2.344 146 L HA 0.905 5.237 4.340 -0.012 0.000 0.272 146 L C -0.059 176.487 176.870 -0.540 0.000 1.035 146 L CA -0.578 53.872 54.840 -0.650 0.000 0.807 146 L CB 1.412 42.758 42.059 -1.188 0.000 1.237 146 L HN 0.983 nan 8.230 nan 0.000 0.442 147 K N 1.678 121.710 120.400 -0.614 0.000 2.427 147 K HA 0.804 5.117 4.320 -0.012 0.000 0.252 147 K C -1.410 174.794 176.600 -0.660 0.000 0.931 147 K CA -0.426 55.571 56.287 -0.483 0.000 0.793 147 K CB 1.282 33.710 32.500 -0.121 0.000 1.211 147 K HN 0.318 nan 8.250 nan 0.000 0.426 148 F N 1.009 120.926 119.950 -0.055 0.000 2.492 148 F HA 0.376 4.895 4.527 -0.012 0.000 0.327 148 F C 1.533 177.304 175.800 -0.048 0.000 1.079 148 F CA -1.113 56.853 58.000 -0.057 0.000 0.967 148 F CB 2.312 41.306 39.000 -0.009 0.000 1.169 148 F HN 0.720 nan 8.300 nan 0.000 0.472 149 N N 0.492 119.267 118.700 0.124 0.000 2.166 149 N HA -0.138 4.595 4.740 -0.012 0.000 0.186 149 N C -0.075 175.427 175.510 -0.013 0.000 1.019 149 N CA 1.156 54.236 53.050 0.051 0.000 0.856 149 N CB 0.209 38.739 38.487 0.071 0.000 0.993 149 N HN 0.428 nan 8.380 nan 0.000 0.426 150 S N -1.013 114.622 115.700 -0.108 0.000 2.677 150 S HA 0.314 4.777 4.470 -0.012 0.000 0.283 150 S C 0.285 174.805 174.600 -0.133 0.000 1.159 150 S CA -0.823 57.222 58.200 -0.257 0.000 1.001 150 S CB 0.876 63.647 63.200 -0.716 0.000 1.032 150 S HN 0.164 nan 8.310 nan 0.000 0.487 151 K N 2.262 122.647 120.400 -0.025 0.000 2.152 151 K HA -0.087 4.226 4.320 -0.012 0.000 0.206 151 K C 0.515 177.096 176.600 -0.030 0.000 1.048 151 K CA 1.360 57.629 56.287 -0.030 0.000 0.933 151 K CB -0.065 32.449 32.500 0.023 0.000 0.721 151 K HN 0.614 nan 8.250 nan 0.000 0.447 152 D N 0.224 120.618 120.400 -0.009 0.000 2.371 152 D HA -0.080 4.553 4.640 -0.012 0.000 0.221 152 D C 1.277 177.692 176.300 0.192 0.000 0.986 152 D CA 0.832 54.868 54.000 0.060 0.000 0.899 152 D CB -0.104 40.733 40.800 0.061 0.000 0.902 152 D HN 0.474 nan 8.370 nan 0.000 0.530 153 H N -0.487 118.656 119.070 0.120 0.000 2.547 153 H HA 0.032 4.581 4.556 -0.013 0.000 0.272 153 H C 0.361 175.726 175.328 0.061 0.000 0.989 153 H CA -0.150 56.005 56.048 0.177 0.000 1.214 153 H CB 0.640 30.596 29.762 0.324 0.000 1.389 153 H HN -0.009 nan 8.280 nan 0.000 0.577 154 I N 1.986 122.621 120.570 0.109 0.000 2.321 154 I HA 0.051 4.213 4.170 -0.012 0.000 0.291 154 I C 0.365 176.477 176.117 -0.007 0.000 0.998 154 I CA -0.519 60.777 61.300 -0.007 0.000 1.227 154 I CB 1.115 38.964 38.000 -0.252 0.000 1.368 154 I HN 0.215 nan 8.210 nan 0.000 0.466 155 Q N 5.892 125.696 119.800 0.007 0.000 2.293 155 Q HA 0.116 4.449 4.340 -0.012 0.000 0.263 155 Q C 0.616 176.624 176.000 0.013 0.000 1.002 155 Q CA -0.084 55.724 55.803 0.008 0.000 0.910 155 Q CB 1.059 29.806 28.738 0.014 0.000 1.185 155 Q HN 0.512 nan 8.270 nan 0.000 0.401 156 K N 1.726 122.128 120.400 0.003 0.000 2.057 156 K HA -0.024 4.289 4.320 -0.012 0.000 0.206 156 K C 0.257 176.858 176.600 0.001 0.000 1.050 156 K CA 1.062 57.350 56.287 0.003 0.000 0.935 156 K CB 0.081 32.575 32.500 -0.010 0.000 0.715 156 K HN 0.581 nan 8.250 nan 0.000 0.439 157 T N 2.327 116.880 114.554 -0.001 0.000 2.867 157 T HA -0.009 4.334 4.350 -0.012 0.000 0.297 157 T C 0.264 174.984 174.700 0.034 0.000 0.989 157 T CA 0.109 62.210 62.100 0.002 0.000 1.159 157 T CB 0.351 69.218 68.868 -0.002 0.000 0.928 157 T HN 0.336 nan 8.240 nan 0.000 0.538 158 N N 0.240 118.968 118.700 0.046 0.000 2.936 158 N HA -0.148 4.585 4.740 -0.012 0.000 0.236 158 N C -0.009 175.625 175.510 0.205 0.000 0.930 158 N CA 1.219 54.342 53.050 0.122 0.000 0.966 158 N CB -1.457 37.096 38.487 0.109 0.000 1.090 158 N HN 0.581 nan 8.380 nan 0.000 0.592 159 T N 1.399 116.035 114.554 0.137 0.000 2.817 159 T HA 0.480 4.823 4.350 -0.012 0.000 0.293 159 T C -0.095 174.708 174.700 0.172 0.000 0.964 159 T CA -0.174 62.016 62.100 0.150 0.000 1.085 159 T CB 0.515 69.485 68.868 0.170 0.000 0.921 159 T HN 0.281 nan 8.240 nan 0.000 0.502 160 Y N 0.200 120.570 120.300 0.117 0.000 2.609 160 Y HA 0.761 5.304 4.550 -0.011 0.000 0.336 160 Y C -1.655 174.348 175.900 0.172 0.000 1.129 160 Y CA -2.132 55.931 58.100 -0.061 0.000 1.040 160 Y CB 0.948 39.361 38.460 -0.078 0.000 1.310 160 Y HN 0.819 nan 8.280 nan 0.000 0.460 161 W N 0.561 121.945 121.300 0.139 0.000 2.959 161 W HA 0.950 5.603 4.660 -0.012 0.000 0.358 161 W C -0.760 175.647 176.519 -0.188 0.000 1.228 161 W CA -1.172 56.104 57.345 -0.115 0.000 1.183 161 W CB 1.121 30.529 29.460 -0.086 0.000 1.467 161 W HN 1.183 nan 8.180 nan 0.000 0.578 162 G N 0.133 108.797 108.800 -0.226 0.000 2.321 162 G HA2 0.570 4.523 3.960 -0.012 0.000 0.296 162 G HA3 0.570 4.523 3.960 -0.012 0.000 0.296 162 G C -1.894 173.003 174.900 -0.005 0.000 1.287 162 G CA -0.431 44.670 45.100 0.001 0.000 0.846 162 G HN 1.457 nan 8.290 nan 0.000 0.508 163 I N -2.286 118.529 120.570 0.408 0.000 2.994 163 I HA 0.899 5.061 4.170 -0.012 0.000 0.306 163 I C -1.416 175.024 176.117 0.538 0.000 1.195 163 I CA -1.393 60.190 61.300 0.472 0.000 1.001 163 I CB 2.627 40.797 38.000 0.283 0.000 1.244 163 I HN 0.729 nan 8.210 nan 0.000 0.437 164 I N 4.288 125.143 120.570 0.476 0.000 2.534 164 I HA 0.407 4.570 4.170 -0.012 0.000 0.288 164 I C -1.330 174.916 176.117 0.215 0.000 1.077 164 I CA -1.046 60.432 61.300 0.296 0.000 1.051 164 I CB 1.900 40.001 38.000 0.168 0.000 1.234 164 I HN 0.737 nan 8.210 nan 0.000 0.425 165 L N 8.202 129.456 121.223 0.052 0.000 2.477 165 L HA 0.285 4.618 4.340 -0.012 0.000 0.272 165 L C -0.437 176.319 176.870 -0.190 0.000 1.157 165 L CA 0.909 55.532 54.840 -0.362 0.000 0.889 165 L CB 0.461 42.337 42.059 -0.304 0.000 1.158 165 L HN 0.651 nan 8.230 nan 0.000 0.473 166 M N 7.505 126.971 119.600 -0.222 0.000 2.274 166 M HA 0.394 4.866 4.480 -0.012 0.000 0.344 166 M C -1.861 174.387 176.300 -0.087 0.000 1.161 166 M CA -1.686 53.554 55.300 -0.100 0.000 1.126 166 M CB 0.960 33.518 32.600 -0.070 0.000 1.522 166 M HN 0.554 nan 8.290 nan 0.000 0.461 167 P HA 0.120 nan 4.420 nan 0.000 0.274 167 P C -1.163 176.120 177.300 -0.029 0.000 1.237 167 P CA -0.329 62.757 63.100 -0.025 0.000 0.793 167 P CB 0.412 32.112 31.700 0.001 0.000 0.977 168 D N 0.811 121.194 120.400 -0.028 0.000 2.400 168 D HA 0.099 4.732 4.640 -0.012 0.000 0.238 168 D C 0.218 176.504 176.300 -0.023 0.000 1.157 168 D CA 0.455 54.432 54.000 -0.039 0.000 0.889 168 D CB 0.551 41.319 40.800 -0.052 0.000 1.199 168 D HN 0.289 nan 8.370 nan 0.000 0.436 169 L N 2.904 124.104 121.223 -0.038 0.000 2.637 169 L HA 0.187 4.519 4.340 -0.012 0.000 0.241 169 L C -1.279 175.548 176.870 -0.073 0.000 1.398 169 L CA -1.116 53.715 54.840 -0.014 0.000 0.895 169 L CB 1.048 43.105 42.059 -0.003 0.000 1.183 169 L HN 0.221 nan 8.230 nan 0.000 0.497 170 P HA -0.015 nan 4.420 nan 0.000 0.225 170 P C 0.234 177.245 177.300 -0.482 0.000 1.156 170 P CA 0.674 63.535 63.100 -0.399 0.000 0.787 170 P CB 0.183 31.519 31.700 -0.606 0.000 0.802 171 F N 0.545 120.489 119.950 -0.009 0.000 2.394 171 F HA 0.384 4.904 4.527 -0.013 0.000 0.340 171 F C 0.956 176.752 175.800 -0.007 0.000 1.105 171 F CA -0.748 57.248 58.000 -0.007 0.000 1.124 171 F CB 0.698 39.694 39.000 -0.007 0.000 1.145 171 F HN -0.302 nan 8.300 nan 0.000 0.505 172 I N 2.080 122.745 120.570 0.159 0.000 2.498 172 I HA 0.487 4.650 4.170 -0.012 0.000 0.290 172 I C -0.212 175.952 176.117 0.078 0.000 1.032 172 I CA -0.275 61.073 61.300 0.080 0.000 1.073 172 I CB 2.068 40.089 38.000 0.034 0.000 1.251 172 I HN 0.610 nan 8.210 nan 0.000 0.426 173 S N 0.000 115.733 115.700 0.055 0.000 2.498 173 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 173 S CA 0.000 58.224 58.200 0.040 0.000 1.107 173 S CB 0.000 63.223 63.200 0.038 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517