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 1oft_1_A DATA FIRST_RESID 43 DATA SEQUENCE PAAFSELSLS GLPGHCLTLL APILRELSEE QDARWLTLIA PPASLTHEWL DATA SEQUENCE RRAGLNRERI LLLQAKDNAA ALALSCEALR LGRSHTVVSW LEPLSRAARK DATA SEQUENCE QLSRAAQLGQ AQSLNIRLG 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.360 177.300 0.099 0.000 1.155 43 P CA 0.000 63.139 63.100 0.065 0.000 0.800 43 P CB 0.000 31.706 31.700 0.010 0.000 0.726 44 A N -0.751 122.117 122.820 0.079 0.000 2.306 44 A HA 0.665 4.986 4.320 0.002 0.000 0.330 44 A C 0.751 178.399 177.584 0.107 0.000 1.146 44 A CA 0.424 52.506 52.037 0.076 0.000 0.827 44 A CB 0.446 19.474 19.000 0.046 0.000 1.178 44 A HN 1.725 nan 8.150 nan 0.000 0.490 45 A N -0.750 122.121 122.820 0.085 0.000 2.829 45 A HA -0.176 4.145 4.320 0.002 0.000 0.267 45 A C -0.000 177.670 177.584 0.143 0.000 1.370 45 A CA 1.862 53.950 52.037 0.086 0.000 0.900 45 A CB -2.208 16.838 19.000 0.077 0.000 1.044 45 A HN 1.976 nan 8.150 nan 0.000 0.691 46 F N -0.075 119.867 119.950 -0.013 0.000 2.565 46 F HA 0.664 5.192 4.527 0.001 0.000 0.313 46 F C 0.037 175.822 175.800 -0.025 0.000 1.091 46 F CA 0.167 58.154 58.000 -0.022 0.000 0.915 46 F CB 2.125 41.112 39.000 -0.021 0.000 1.208 46 F HN 0.504 nan 8.300 nan 0.000 0.453 47 S N 3.074 118.168 115.700 -1.010 0.000 2.547 47 S HA 0.480 4.952 4.470 0.002 0.000 0.270 47 S C -1.550 172.550 174.600 -0.834 0.000 1.150 47 S CA -1.074 56.742 58.200 -0.639 0.000 0.850 47 S CB 1.972 64.989 63.200 -0.305 0.000 1.118 47 S HN 0.732 nan 8.310 nan 0.000 0.461 48 E N 0.824 120.764 120.200 -0.434 0.000 2.248 48 E HA 0.627 4.978 4.350 0.002 0.000 0.267 48 E C -1.806 174.687 176.600 -0.177 0.000 0.877 48 E CA -0.783 55.438 56.400 -0.299 0.000 0.759 48 E CB 1.587 31.226 29.700 -0.102 0.000 1.182 48 E HN 0.643 nan 8.360 nan 0.000 0.418 49 L N 3.057 124.176 121.223 -0.172 0.000 2.325 49 L HA 0.529 4.870 4.340 0.002 0.000 0.281 49 L C -1.297 175.524 176.870 -0.081 0.000 1.004 49 L CA -0.364 54.406 54.840 -0.118 0.000 0.823 49 L CB 1.651 43.627 42.059 -0.138 0.000 1.236 49 L HN 0.514 nan 8.230 nan 0.000 0.415 50 S N 5.961 121.637 115.700 -0.040 0.000 2.454 50 S HA 0.675 5.147 4.470 0.002 0.000 0.306 50 S C -0.648 173.955 174.600 0.005 0.000 1.100 50 S CA -0.527 57.666 58.200 -0.011 0.000 1.087 50 S CB 1.722 64.922 63.200 0.001 0.000 1.019 50 S HN 0.484 nan 8.310 nan 0.000 0.480 51 L N 3.041 124.277 121.223 0.022 0.000 2.376 51 L HA 0.594 4.936 4.340 0.002 0.000 0.275 51 L C -0.286 176.610 176.870 0.044 0.000 0.987 51 L CA -0.408 54.453 54.840 0.036 0.000 0.828 51 L CB 1.958 44.042 42.059 0.042 0.000 1.249 51 L HN 0.753 nan 8.230 nan 0.000 0.409 52 S N 1.463 117.192 115.700 0.048 0.000 2.521 52 S HA 1.016 5.488 4.470 0.002 0.000 0.295 52 S C -0.244 174.393 174.600 0.062 0.000 1.098 52 S CA -0.239 57.990 58.200 0.047 0.000 0.999 52 S CB 2.434 65.656 63.200 0.036 0.000 1.034 52 S HN 1.063 nan 8.310 nan 0.000 0.483 53 G N 1.302 110.138 108.800 0.060 0.000 2.357 53 G HA2 0.227 4.188 3.960 0.002 0.000 0.289 53 G HA3 0.227 4.188 3.960 0.002 0.000 0.289 53 G C -1.419 173.524 174.900 0.072 0.000 1.302 53 G CA -1.175 43.966 45.100 0.068 0.000 0.936 53 G HN 0.801 nan 8.290 nan 0.000 0.513 54 L N 2.088 123.357 121.223 0.077 0.000 2.678 54 L HA 0.029 4.370 4.340 0.002 0.000 0.285 54 L C 0.083 177.003 176.870 0.084 0.000 1.233 54 L CA 0.497 55.383 54.840 0.076 0.000 0.920 54 L CB 0.303 42.415 42.059 0.089 0.000 1.176 54 L HN 0.547 nan 8.230 nan 0.000 0.495 55 P HA -0.160 nan 4.420 nan 0.000 0.216 55 P C 1.362 178.684 177.300 0.036 0.000 1.150 55 P CA 1.727 64.844 63.100 0.029 0.000 0.843 55 P CB 0.286 31.989 31.700 0.005 0.000 0.787 56 G N -0.466 108.372 108.800 0.063 0.000 2.414 56 G HA2 -0.264 3.697 3.960 0.002 0.000 0.215 56 G HA3 -0.264 3.697 3.960 0.002 0.000 0.215 56 G C 1.760 176.732 174.900 0.120 0.000 1.188 56 G CA 0.611 45.763 45.100 0.087 0.000 0.783 56 G HN 0.331 nan 8.290 nan 0.000 0.537 57 H N -0.139 118.965 119.070 0.057 0.000 2.518 57 H HA -0.076 4.481 4.556 0.002 0.000 0.289 57 H C 2.205 177.576 175.328 0.071 0.000 1.051 57 H CA 1.211 57.297 56.048 0.063 0.000 1.280 57 H CB 0.066 29.855 29.762 0.046 0.000 1.380 57 H HN 0.330 nan 8.280 nan 0.000 0.566 58 C N 0.080 119.407 119.300 0.045 0.000 2.475 58 C HA -0.028 4.434 4.460 0.002 0.000 0.279 58 C C 2.979 177.978 174.990 0.016 0.000 1.322 58 C CA 0.086 59.115 59.018 0.018 0.000 1.734 58 C CB -0.885 26.885 27.740 0.050 0.000 2.005 58 C HN 0.489 nan 8.230 nan 0.000 0.495 59 L N 0.340 121.584 121.223 0.035 0.000 2.083 59 L HA -0.149 4.192 4.340 0.002 0.000 0.209 59 L C 2.717 179.748 176.870 0.269 0.000 1.083 59 L CA 1.505 56.406 54.840 0.101 0.000 0.752 59 L CB -0.913 41.163 42.059 0.029 0.000 0.899 59 L HN 0.352 nan 8.230 nan 0.000 0.433 60 T N -0.015 114.610 114.554 0.119 0.000 2.684 60 T HA -0.177 4.175 4.350 0.002 0.000 0.267 60 T C 1.774 176.461 174.700 -0.021 0.000 1.036 60 T CA 1.181 63.302 62.100 0.035 0.000 1.148 60 T CB -0.140 68.647 68.868 -0.135 0.000 0.863 60 T HN 0.036 nan 8.240 nan 0.000 0.436 61 L N 0.600 121.754 121.223 -0.115 0.000 2.275 61 L HA 0.147 4.489 4.340 0.002 0.000 0.215 61 L C 2.036 178.924 176.870 0.031 0.000 1.119 61 L CA 1.090 55.890 54.840 -0.067 0.000 0.790 61 L CB -0.767 41.241 42.059 -0.085 0.000 0.919 61 L HN 0.280 nan 8.230 nan 0.000 0.443 62 L N -1.695 119.590 121.223 0.104 0.000 2.127 62 L HA -0.062 4.279 4.340 0.002 0.000 0.203 62 L C 2.487 179.495 176.870 0.231 0.000 1.080 62 L CA 0.979 55.919 54.840 0.166 0.000 0.768 62 L CB -0.279 41.910 42.059 0.216 0.000 0.924 62 L HN 0.264 nan 8.230 nan 0.000 0.444 63 A N 1.613 124.616 122.820 0.305 0.000 1.870 63 A HA -0.234 4.088 4.320 0.002 0.000 0.219 63 A C -0.091 177.540 177.584 0.079 0.000 1.224 63 A CA 2.486 54.634 52.037 0.185 0.000 0.650 63 A CB -2.341 16.656 19.000 -0.005 0.000 0.836 63 A HN 0.391 nan 8.150 nan 0.000 0.454 64 P HA -0.213 nan 4.420 nan 0.000 0.218 64 P C 1.584 178.906 177.300 0.036 0.000 1.154 64 P CA 1.811 64.923 63.100 0.021 0.000 0.872 64 P CB -0.290 31.417 31.700 0.012 0.000 0.790 65 I N -0.955 119.647 120.570 0.053 0.000 2.202 65 I HA -0.199 3.972 4.170 0.002 0.000 0.242 65 I C 2.762 178.920 176.117 0.067 0.000 1.091 65 I CA 1.154 62.481 61.300 0.045 0.000 1.368 65 I CB -0.644 37.373 38.000 0.029 0.000 1.058 65 I HN -0.139 nan 8.210 nan 0.000 0.410 66 L N 0.247 121.537 121.223 0.113 0.000 2.046 66 L HA -0.212 4.130 4.340 0.002 0.000 0.208 66 L C 2.792 179.725 176.870 0.105 0.000 1.077 66 L CA 1.324 56.248 54.840 0.140 0.000 0.747 66 L CB -0.635 41.569 42.059 0.240 0.000 0.896 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 R N 0.503 121.045 120.500 0.070 0.000 2.080 67 R HA -0.231 4.110 4.340 0.002 0.000 0.236 67 R C 2.213 178.535 176.300 0.036 0.000 1.137 67 R CA 1.828 57.948 56.100 0.033 0.000 0.943 67 R CB -0.079 30.217 30.300 -0.007 0.000 0.846 67 R HN 0.165 nan 8.270 nan 0.000 0.431 68 E N 0.411 120.630 120.200 0.030 0.000 2.070 68 E HA -0.209 4.143 4.350 0.002 0.000 0.197 68 E C 1.934 178.558 176.600 0.040 0.000 1.004 68 E CA 1.717 58.130 56.400 0.022 0.000 0.805 68 E CB -0.228 29.481 29.700 0.016 0.000 0.744 68 E HN 0.343 nan 8.360 nan 0.000 0.451 69 L N 0.338 121.607 121.223 0.077 0.000 2.083 69 L HA -0.224 4.117 4.340 0.002 0.000 0.209 69 L C 2.511 179.498 176.870 0.195 0.000 1.083 69 L CA 1.448 56.380 54.840 0.153 0.000 0.752 69 L CB -0.615 41.551 42.059 0.178 0.000 0.899 69 L HN 0.226 nan 8.230 nan 0.000 0.433 70 S N 0.356 116.140 115.700 0.140 0.000 2.345 70 S HA -0.216 4.255 4.470 0.002 0.000 0.220 70 S C 1.376 176.027 174.600 0.085 0.000 1.031 70 S CA 0.938 59.222 58.200 0.139 0.000 0.996 70 S CB -0.575 62.690 63.200 0.108 0.000 0.882 70 S HN 0.627 nan 8.310 nan 0.000 0.445 71 E N 1.592 121.816 120.200 0.040 0.000 2.422 71 E HA 0.278 4.629 4.350 0.002 0.000 0.267 71 E C 0.316 176.902 176.600 -0.024 0.000 1.466 71 E CA -0.310 56.093 56.400 0.005 0.000 1.767 71 E CB -0.102 29.597 29.700 -0.003 0.000 1.471 71 E HN 0.699 nan 8.360 nan 0.000 0.446 72 E N 0.400 120.571 120.200 -0.048 0.000 3.601 72 E HA -0.008 4.343 4.350 0.002 0.000 0.273 72 E C 0.537 177.060 176.600 -0.129 0.000 1.368 72 E CA -0.271 56.059 56.400 -0.116 0.000 1.286 72 E CB 0.875 30.428 29.700 -0.246 0.000 1.383 72 E HN 0.124 nan 8.360 nan 0.000 0.746 73 Q N 0.302 120.006 119.800 -0.161 0.000 2.141 73 Q HA -0.004 4.337 4.340 0.002 0.000 0.194 73 Q C -0.443 175.463 176.000 -0.156 0.000 0.975 73 Q CA 0.617 56.343 55.803 -0.129 0.000 0.834 73 Q CB -0.130 28.545 28.738 -0.104 0.000 0.916 73 Q HN 0.437 nan 8.270 nan 0.000 0.484 74 D N 0.483 120.760 120.400 -0.205 0.000 3.167 74 D HA -0.133 4.508 4.640 0.002 0.000 0.232 74 D C 0.413 176.616 176.300 -0.162 0.000 1.231 74 D CA 0.639 54.527 54.000 -0.187 0.000 0.845 74 D CB 0.537 41.179 40.800 -0.262 0.000 1.157 74 D HN 0.439 nan 8.370 nan 0.000 0.576 75 A N 5.766 128.510 122.820 -0.126 0.000 2.139 75 A HA -0.207 4.114 4.320 0.002 0.000 0.221 75 A C 1.389 178.847 177.584 -0.211 0.000 1.159 75 A CA 0.922 52.866 52.037 -0.155 0.000 0.662 75 A CB -0.035 18.881 19.000 -0.140 0.000 0.796 75 A HN 0.624 nan 8.150 nan 0.000 0.463 76 R N -1.885 118.546 120.500 -0.115 0.000 2.863 76 R HA 0.120 4.462 4.340 0.002 0.000 0.273 76 R C -0.626 175.648 176.300 -0.043 0.000 1.057 76 R CA -0.205 55.834 56.100 -0.100 0.000 1.191 76 R CB 0.142 30.492 30.300 0.084 0.000 1.104 76 R HN 0.559 nan 8.270 nan 0.000 0.519 77 W N 0.940 122.312 121.300 0.120 0.000 2.161 77 W HA 0.239 4.900 4.660 0.002 0.000 0.344 77 W C -0.019 176.447 176.519 -0.089 0.000 1.262 77 W CA -0.529 56.853 57.345 0.060 0.000 1.270 77 W CB 0.263 29.733 29.460 0.017 0.000 1.126 77 W HN 0.290 nan 8.180 nan 0.000 0.598 78 L N 2.879 124.224 121.223 0.204 0.000 2.324 78 L HA 0.534 4.875 4.340 0.002 0.000 0.274 78 L C -0.067 176.846 176.870 0.071 0.000 1.012 78 L CA -0.282 54.495 54.840 -0.106 0.000 0.859 78 L CB 0.606 42.692 42.059 0.046 0.000 1.224 78 L HN 0.353 nan 8.230 nan 0.000 0.429 79 T N 3.032 117.600 114.554 0.024 0.000 2.824 79 T HA 0.663 5.014 4.350 0.002 0.000 0.280 79 T C -0.172 174.564 174.700 0.060 0.000 0.995 79 T CA -0.674 61.450 62.100 0.039 0.000 1.009 79 T CB 1.046 69.916 68.868 0.002 0.000 0.955 79 T HN 0.550 nan 8.240 nan 0.000 0.452 80 L N 3.766 125.051 121.223 0.104 0.000 2.295 80 L HA 0.575 4.916 4.340 0.002 0.000 0.285 80 L C -0.210 176.771 176.870 0.185 0.000 1.035 80 L CA -1.018 53.948 54.840 0.210 0.000 0.806 80 L CB 1.311 43.525 42.059 0.258 0.000 1.214 80 L HN 0.601 nan 8.230 nan 0.000 0.426 81 I N 3.678 124.409 120.570 0.268 0.000 2.382 81 I HA 0.348 4.519 4.170 0.002 0.000 0.285 81 I C 0.555 176.818 176.117 0.242 0.000 1.007 81 I CA -0.502 60.913 61.300 0.192 0.000 1.142 81 I CB 1.687 39.766 38.000 0.132 0.000 1.289 81 I HN 0.890 nan 8.210 nan 0.000 0.453 82 A N 6.130 129.001 122.820 0.084 0.000 2.800 82 A HA -0.106 4.215 4.320 0.002 0.000 0.292 82 A C -2.348 175.128 177.584 -0.179 0.000 1.474 82 A CA -0.332 51.706 52.037 0.002 0.000 0.744 82 A CB -1.930 17.107 19.000 0.061 0.000 1.044 82 A HN 0.483 nan 8.150 nan 0.000 0.489 83 P HA 0.346 nan 4.420 nan 0.000 0.272 83 P C -2.139 174.689 177.300 -0.786 0.000 1.223 83 P CA -1.030 61.345 63.100 -1.209 0.000 0.784 83 P CB 0.028 31.215 31.700 -0.856 0.000 0.923 84 P HA -0.027 nan 4.420 nan 0.000 0.270 84 P C 0.806 177.872 177.300 -0.391 0.000 1.227 84 P CA -0.034 62.776 63.100 -0.483 0.000 0.788 84 P CB 0.326 31.768 31.700 -0.430 0.000 0.926 85 A N 1.684 124.352 122.820 -0.254 0.000 1.948 85 A HA -0.192 4.129 4.320 0.002 0.000 0.220 85 A C 2.389 179.842 177.584 -0.218 0.000 1.177 85 A CA 2.287 54.209 52.037 -0.191 0.000 0.636 85 A CB -1.739 17.183 19.000 -0.130 0.000 0.815 85 A HN 0.595 nan 8.150 nan 0.000 0.449 86 S N -0.401 115.135 115.700 -0.272 0.000 2.390 86 S HA -0.200 4.272 4.470 0.002 0.000 0.234 86 S C 0.782 175.134 174.600 -0.413 0.000 1.063 86 S CA 1.361 59.364 58.200 -0.327 0.000 1.108 86 S CB -0.628 62.323 63.200 -0.415 0.000 0.975 86 S HN 0.384 nan 8.310 nan 0.000 0.442 87 L N 3.284 124.188 121.223 -0.531 0.000 2.597 87 L HA 0.076 4.417 4.340 0.002 0.000 0.261 87 L C 0.631 177.447 176.870 -0.089 0.000 1.389 87 L CA 0.639 55.218 54.840 -0.435 0.000 1.203 87 L CB -1.756 40.031 42.059 -0.453 0.000 1.401 87 L HN 0.109 nan 8.230 nan 0.000 0.443 88 T N -1.087 113.492 114.554 0.042 0.000 2.802 88 T HA -0.050 4.301 4.350 0.002 0.000 0.305 88 T C 1.390 176.207 174.700 0.195 0.000 1.053 88 T CA -0.172 62.000 62.100 0.120 0.000 1.058 88 T CB 0.738 69.691 68.868 0.143 0.000 0.988 88 T HN 0.512 nan 8.240 nan 0.000 0.539 89 H N 0.594 119.709 119.070 0.074 0.000 2.387 89 H HA -0.073 4.484 4.556 0.002 0.000 0.299 89 H C 2.204 177.584 175.328 0.086 0.000 1.099 89 H CA 2.260 58.349 56.048 0.069 0.000 1.315 89 H CB 0.224 30.008 29.762 0.037 0.000 1.380 89 H HN 0.767 nan 8.280 nan 0.000 0.513 90 E N -0.892 119.405 120.200 0.161 0.000 2.046 90 E HA -0.189 4.163 4.350 0.002 0.000 0.190 90 E C 2.009 178.657 176.600 0.080 0.000 0.982 90 E CA 0.829 57.283 56.400 0.091 0.000 0.800 90 E CB -0.411 29.351 29.700 0.103 0.000 0.756 90 E HN 0.618 nan 8.360 nan 0.000 0.449 91 W N 1.075 122.364 121.300 -0.019 0.000 2.321 91 W HA -0.265 4.396 4.660 0.003 0.000 0.306 91 W C 1.834 178.333 176.519 -0.033 0.000 1.217 91 W CA 1.454 58.785 57.345 -0.023 0.000 1.257 91 W CB -0.314 29.131 29.460 -0.025 0.000 1.145 91 W HN 0.152 nan 8.180 nan 0.000 0.509 92 L N 1.073 122.406 121.223 0.182 0.000 2.017 92 L HA -0.211 4.131 4.340 0.002 0.000 0.208 92 L C 2.794 179.555 176.870 -0.181 0.000 1.073 92 L CA 2.721 57.568 54.840 0.011 0.000 0.745 92 L CB -1.487 40.622 42.059 0.084 0.000 0.894 92 L HN 0.158 nan 8.230 nan 0.000 0.432 93 R N -1.152 119.254 120.500 -0.157 0.000 2.115 93 R HA -0.051 4.290 4.340 0.002 0.000 0.226 93 R C 2.208 178.401 176.300 -0.178 0.000 1.100 93 R CA 0.825 56.835 56.100 -0.149 0.000 0.980 93 R CB -0.551 29.679 30.300 -0.117 0.000 0.875 93 R HN 0.184 nan 8.270 nan 0.000 0.445 94 R N 0.781 121.151 120.500 -0.216 0.000 2.148 94 R HA 0.051 4.392 4.340 0.002 0.000 0.227 94 R C 1.713 177.809 176.300 -0.341 0.000 1.103 94 R CA 1.211 57.172 56.100 -0.232 0.000 0.983 94 R CB -0.130 30.046 30.300 -0.206 0.000 0.874 94 R HN 0.355 nan 8.270 nan 0.000 0.451 95 A N 0.267 122.756 122.820 -0.551 0.000 2.276 95 A HA 0.213 4.535 4.320 0.002 0.000 0.212 95 A C 1.225 178.607 177.584 -0.337 0.000 1.230 95 A CA 0.646 52.316 52.037 -0.612 0.000 0.844 95 A CB -0.299 17.991 19.000 -1.182 0.000 0.860 95 A HN 0.428 nan 8.150 nan 0.000 0.486 96 G N -0.748 107.912 108.800 -0.234 0.000 2.187 96 G HA2 -0.259 3.703 3.960 0.002 0.000 0.261 96 G HA3 -0.259 3.703 3.960 0.002 0.000 0.261 96 G C 0.264 175.102 174.900 -0.104 0.000 1.000 96 G CA 0.590 45.605 45.100 -0.141 0.000 0.718 96 G HN 0.475 nan 8.290 nan 0.000 0.519 97 L N -0.585 120.570 121.223 -0.113 0.000 2.474 97 L HA 0.182 4.524 4.340 0.002 0.000 0.259 97 L C 1.163 178.022 176.870 -0.018 0.000 1.232 97 L CA 0.022 54.836 54.840 -0.043 0.000 0.821 97 L CB 0.426 42.478 42.059 -0.011 0.000 1.108 97 L HN 0.329 nan 8.230 nan 0.000 0.495 98 N N 0.155 118.867 118.700 0.020 0.000 2.817 98 N HA 0.156 4.897 4.740 0.002 0.000 0.234 98 N C 0.669 176.217 175.510 0.063 0.000 1.066 98 N CA -0.443 52.626 53.050 0.031 0.000 0.926 98 N CB 0.440 38.949 38.487 0.037 0.000 1.176 98 N HN 0.451 nan 8.380 nan 0.000 0.506 99 R N 0.945 121.472 120.500 0.045 0.000 2.341 99 R HA -0.054 4.287 4.340 0.002 0.000 0.213 99 R C 0.470 176.844 176.300 0.122 0.000 1.082 99 R CA 0.851 56.990 56.100 0.066 0.000 1.017 99 R CB 0.149 30.457 30.300 0.013 0.000 0.860 99 R HN 0.640 nan 8.270 nan 0.000 0.473 100 E N 0.283 120.555 120.200 0.120 0.000 2.445 100 E HA -0.025 4.326 4.350 0.002 0.000 0.189 100 E C 0.444 177.182 176.600 0.230 0.000 1.069 100 E CA 0.342 56.836 56.400 0.157 0.000 0.871 100 E CB 0.408 30.160 29.700 0.087 0.000 0.991 100 E HN 0.264 nan 8.360 nan 0.000 0.481 101 R N 0.291 120.957 120.500 0.275 0.000 2.534 101 R HA 0.346 4.687 4.340 0.002 0.000 0.438 101 R C -0.184 176.419 176.300 0.504 0.000 0.913 101 R CA -0.021 56.274 56.100 0.325 0.000 1.130 101 R CB 0.978 31.350 30.300 0.120 0.000 1.611 101 R HN -0.028 nan 8.270 nan 0.000 0.571 102 I N 1.695 122.522 120.570 0.429 0.000 2.545 102 I HA 0.381 4.552 4.170 0.002 0.000 0.292 102 I C -0.539 175.629 176.117 0.086 0.000 1.040 102 I CA -0.913 60.546 61.300 0.265 0.000 1.068 102 I CB 2.376 40.476 38.000 0.167 0.000 1.251 102 I HN -0.106 nan 8.210 nan 0.000 0.424 103 L N 6.896 128.107 121.223 -0.019 0.000 2.298 103 L HA 0.491 4.832 4.340 0.002 0.000 0.284 103 L C -0.720 176.112 176.870 -0.063 0.000 1.013 103 L CA -0.571 54.153 54.840 -0.193 0.000 0.824 103 L CB 1.944 43.779 42.059 -0.373 0.000 1.221 103 L HN 0.465 nan 8.230 nan 0.000 0.418 104 L N 5.094 126.291 121.223 -0.043 0.000 2.313 104 L HA 0.395 4.736 4.340 0.002 0.000 0.273 104 L C -0.897 175.960 176.870 -0.021 0.000 1.028 104 L CA -0.642 54.199 54.840 0.001 0.000 0.871 104 L CB 0.906 42.981 42.059 0.026 0.000 1.242 104 L HN 0.433 nan 8.230 nan 0.000 0.434 105 L N 3.404 124.617 121.223 -0.017 0.000 2.357 105 L HA 0.459 4.800 4.340 0.002 0.000 0.273 105 L C 0.107 176.971 176.870 -0.011 0.000 1.080 105 L CA 0.078 54.904 54.840 -0.023 0.000 0.803 105 L CB 1.277 43.322 42.059 -0.024 0.000 1.174 105 L HN 0.494 nan 8.230 nan 0.000 0.443 106 Q N 1.148 120.937 119.800 -0.018 0.000 2.266 106 Q HA 0.853 5.195 4.340 0.002 0.000 0.261 106 Q C -1.218 174.775 176.000 -0.012 0.000 0.985 106 Q CA -0.485 55.306 55.803 -0.020 0.000 0.873 106 Q CB 2.105 30.826 28.738 -0.029 0.000 1.306 106 Q HN 0.736 nan 8.270 nan 0.000 0.447 107 A N 2.470 125.285 122.820 -0.009 0.000 2.475 107 A HA 0.555 4.877 4.320 0.002 0.000 0.301 107 A C -0.455 177.125 177.584 -0.007 0.000 1.059 107 A CA -0.581 51.455 52.037 -0.001 0.000 0.710 107 A CB 1.317 20.326 19.000 0.015 0.000 1.288 107 A HN 0.798 nan 8.150 nan 0.000 0.408 108 K N 0.085 120.482 120.400 -0.005 0.000 2.276 108 K HA 0.114 4.435 4.320 0.002 0.000 0.198 108 K C -0.358 176.241 176.600 -0.003 0.000 1.052 108 K CA 0.431 56.713 56.287 -0.008 0.000 0.984 108 K CB 0.338 32.832 32.500 -0.009 0.000 0.836 108 K HN 0.676 nan 8.250 nan 0.000 0.490 109 D N 0.811 121.212 120.400 0.003 0.000 2.256 109 D HA 0.044 4.685 4.640 0.002 0.000 0.246 109 D C -0.121 176.188 176.300 0.015 0.000 1.042 109 D CA -0.183 53.821 54.000 0.007 0.000 0.841 109 D CB 1.306 42.109 40.800 0.005 0.000 1.223 109 D HN -0.032 nan 8.370 nan 0.000 0.470 110 N N 1.986 120.697 118.700 0.018 0.000 2.635 110 N HA -0.133 4.609 4.740 0.002 0.000 0.191 110 N C 0.757 176.283 175.510 0.026 0.000 1.155 110 N CA 0.446 53.514 53.050 0.029 0.000 0.927 110 N CB 0.371 38.875 38.487 0.028 0.000 0.976 110 N HN 0.428 nan 8.380 nan 0.000 0.448 111 A N -0.363 122.468 122.820 0.018 0.000 2.013 111 A HA 0.407 4.729 4.320 0.002 0.000 0.204 111 A C 2.178 179.771 177.584 0.014 0.000 1.262 111 A CA 0.634 52.679 52.037 0.013 0.000 0.800 111 A CB -0.348 18.656 19.000 0.007 0.000 0.909 111 A HN 0.271 nan 8.150 nan 0.000 0.472 112 A N 0.262 123.090 122.820 0.013 0.000 1.969 112 A HA 0.250 4.571 4.320 0.002 0.000 0.218 112 A C 2.356 179.952 177.584 0.020 0.000 1.169 112 A CA 1.813 53.857 52.037 0.012 0.000 0.635 112 A CB -0.743 18.262 19.000 0.008 0.000 0.810 112 A HN 0.938 nan 8.150 nan 0.000 0.445 113 A N -0.205 122.633 122.820 0.030 0.000 1.873 113 A HA -0.040 4.282 4.320 0.002 0.000 0.215 113 A C 2.148 179.760 177.584 0.046 0.000 1.186 113 A CA 1.444 53.510 52.037 0.048 0.000 0.616 113 A CB -0.631 18.411 19.000 0.069 0.000 0.823 113 A HN 0.690 nan 8.150 nan 0.000 0.442 114 L N -0.908 120.337 121.223 0.037 0.000 2.265 114 L HA -0.081 4.260 4.340 0.002 0.000 0.215 114 L C 2.535 179.418 176.870 0.021 0.000 1.117 114 L CA 1.391 56.249 54.840 0.030 0.000 0.782 114 L CB -0.218 41.852 42.059 0.017 0.000 0.914 114 L HN 0.374 nan 8.230 nan 0.000 0.441 115 A N -0.228 122.602 122.820 0.018 0.000 1.855 115 A HA -0.092 4.230 4.320 0.002 0.000 0.213 115 A C 2.156 179.749 177.584 0.015 0.000 1.195 115 A CA 1.310 53.354 52.037 0.012 0.000 0.610 115 A CB -0.770 18.235 19.000 0.009 0.000 0.837 115 A HN 0.407 nan 8.150 nan 0.000 0.444 116 L N 0.014 121.248 121.223 0.018 0.000 2.012 116 L HA -0.213 4.129 4.340 0.002 0.000 0.210 116 L C 2.881 179.765 176.870 0.023 0.000 1.073 116 L CA 1.671 56.521 54.840 0.017 0.000 0.748 116 L CB -0.375 41.695 42.059 0.019 0.000 0.891 116 L HN 0.371 nan 8.230 nan 0.000 0.431 117 S N -1.222 114.498 115.700 0.034 0.000 2.383 117 S HA -0.226 4.245 4.470 0.002 0.000 0.229 117 S C 2.022 176.642 174.600 0.033 0.000 1.030 117 S CA 1.529 59.753 58.200 0.039 0.000 1.002 117 S CB -0.492 62.738 63.200 0.051 0.000 0.829 117 S HN 0.494 nan 8.310 nan 0.000 0.467 118 C N 1.420 120.736 119.300 0.027 0.000 2.457 118 C HA 0.028 4.490 4.460 0.002 0.000 0.278 118 C C 2.645 177.647 174.990 0.021 0.000 1.309 118 C CA 0.179 59.210 59.018 0.022 0.000 1.735 118 C CB -1.115 26.633 27.740 0.012 0.000 1.992 118 C HN 0.621 nan 8.230 nan 0.000 0.493 119 E N 1.053 121.263 120.200 0.018 0.000 2.017 119 E HA -0.179 4.172 4.350 0.002 0.000 0.193 119 E C 2.415 179.028 176.600 0.021 0.000 0.997 119 E CA 1.352 57.762 56.400 0.016 0.000 0.804 119 E CB -0.335 29.372 29.700 0.011 0.000 0.757 119 E HN 0.613 nan 8.360 nan 0.000 0.448 120 A N 1.536 124.368 122.820 0.020 0.000 1.896 120 A HA -0.255 4.067 4.320 0.002 0.000 0.220 120 A C 2.254 179.859 177.584 0.035 0.000 1.206 120 A CA 1.648 53.700 52.037 0.024 0.000 0.647 120 A CB -1.005 18.006 19.000 0.018 0.000 0.828 120 A HN 0.162 nan 8.150 nan 0.000 0.455 121 L N -1.634 119.610 121.223 0.034 0.000 1.994 121 L HA -0.218 4.123 4.340 0.002 0.000 0.208 121 L C 2.817 179.711 176.870 0.040 0.000 1.071 121 L CA 1.909 56.772 54.840 0.038 0.000 0.745 121 L CB -0.548 41.535 42.059 0.040 0.000 0.892 121 L HN 0.449 nan 8.230 nan 0.000 0.431 122 R N 0.776 121.296 120.500 0.033 0.000 2.112 122 R HA -0.209 4.132 4.340 0.002 0.000 0.242 122 R C 2.033 178.354 176.300 0.035 0.000 1.137 122 R CA 1.929 58.048 56.100 0.030 0.000 0.944 122 R CB -0.471 29.843 30.300 0.023 0.000 0.857 122 R HN 0.414 nan 8.270 nan 0.000 0.435 123 L N -1.200 120.047 121.223 0.040 0.000 2.675 123 L HA 0.309 4.650 4.340 0.002 0.000 0.239 123 L C 0.938 177.843 176.870 0.059 0.000 1.151 123 L CA 0.282 55.151 54.840 0.047 0.000 0.905 123 L CB -0.789 41.300 42.059 0.049 0.000 1.057 123 L HN 0.251 nan 8.230 nan 0.000 0.435 124 G N 1.621 110.456 108.800 0.058 0.000 2.447 124 G HA2 -0.333 3.628 3.960 0.002 0.000 0.293 124 G HA3 -0.333 3.628 3.960 0.002 0.000 0.293 124 G C 0.942 175.894 174.900 0.085 0.000 0.894 124 G CA 0.830 45.969 45.100 0.066 0.000 1.066 124 G HN 0.655 nan 8.290 nan 0.000 0.503 125 R N -0.749 119.822 120.500 0.119 0.000 2.397 125 R HA 0.245 4.586 4.340 0.002 0.000 0.241 125 R C 0.304 176.745 176.300 0.235 0.000 0.914 125 R CA 0.295 56.498 56.100 0.172 0.000 1.071 125 R CB 0.618 31.053 30.300 0.226 0.000 1.116 125 R HN 0.298 nan 8.270 nan 0.000 0.524 126 S N -0.173 115.629 115.700 0.171 0.000 2.532 126 S HA 0.136 4.607 4.470 0.002 0.000 0.299 126 S C 0.392 175.031 174.600 0.064 0.000 1.105 126 S CA -0.872 57.410 58.200 0.136 0.000 1.018 126 S CB 1.227 64.480 63.200 0.088 0.000 1.021 126 S HN 0.366 nan 8.310 nan 0.000 0.483 127 H N 1.101 120.216 119.070 0.076 0.000 2.470 127 H HA 0.122 4.679 4.556 0.002 0.000 0.289 127 H C -0.187 175.165 175.328 0.039 0.000 1.033 127 H CA 0.498 56.571 56.048 0.041 0.000 1.331 127 H CB 0.022 29.795 29.762 0.019 0.000 1.414 127 H HN 0.408 nan 8.280 nan 0.000 0.545 128 T N 1.621 115.932 114.554 -0.406 0.000 2.933 128 T HA 0.469 4.820 4.350 0.002 0.000 0.305 128 T C -1.078 173.520 174.700 -0.170 0.000 1.092 128 T CA -0.648 61.324 62.100 -0.214 0.000 1.008 128 T CB 2.959 71.717 68.868 -0.184 0.000 1.102 128 T HN 0.030 nan 8.240 nan 0.000 0.469 129 V N 3.199 123.064 119.914 -0.080 0.000 2.409 129 V HA 0.399 4.520 4.120 0.002 0.000 0.290 129 V C -0.272 175.785 176.094 -0.062 0.000 1.017 129 V CA -0.780 61.494 62.300 -0.043 0.000 0.841 129 V CB 1.690 33.510 31.823 -0.004 0.000 1.003 129 V HN 0.763 nan 8.190 nan 0.000 0.426 130 V N 4.344 124.218 119.914 -0.067 0.000 2.406 130 V HA 0.434 4.555 4.120 0.002 0.000 0.272 130 V C 0.485 176.444 176.094 -0.224 0.000 1.043 130 V CA 0.014 62.200 62.300 -0.190 0.000 0.915 130 V CB 1.364 33.066 31.823 -0.203 0.000 0.988 130 V HN 0.893 nan 8.190 nan 0.000 0.466 131 S N 3.618 119.120 115.700 -0.329 0.000 2.638 131 S HA 0.600 5.072 4.470 0.002 0.000 0.298 131 S C -0.905 173.392 174.600 -0.505 0.000 1.111 131 S CA -0.519 57.561 58.200 -0.201 0.000 1.027 131 S CB 1.236 64.421 63.200 -0.026 0.000 1.064 131 S HN 0.753 nan 8.310 nan 0.000 0.525 132 W N 1.517 122.821 121.300 0.006 0.000 1.506 132 W HA 0.468 5.128 4.660 0.001 0.000 0.296 132 W C -1.134 175.389 176.519 0.006 0.000 0.847 132 W CA -0.398 56.944 57.345 -0.005 0.000 2.203 132 W CB -0.173 29.271 29.460 -0.025 0.000 2.219 132 W HN 0.198 nan 8.180 nan 0.000 0.464 133 L N 3.247 124.553 121.223 0.139 0.000 2.275 133 L HA 0.570 4.912 4.340 0.002 0.000 0.288 133 L C 0.232 177.152 176.870 0.085 0.000 1.046 133 L CA -0.450 54.455 54.840 0.108 0.000 0.805 133 L CB 1.145 43.256 42.059 0.086 0.000 1.193 133 L HN 0.234 nan 8.230 nan 0.000 0.426 134 E N 3.095 123.339 120.200 0.073 0.000 2.343 134 E HA 0.506 4.857 4.350 0.002 0.000 0.286 134 E C -2.858 173.767 176.600 0.041 0.000 0.915 134 E CA -1.762 54.671 56.400 0.055 0.000 0.784 134 E CB 1.339 31.073 29.700 0.057 0.000 1.251 134 E HN 0.244 nan 8.360 nan 0.000 0.407 135 P HA 0.304 nan 4.420 nan 0.000 0.275 135 P C -1.214 176.102 177.300 0.026 0.000 1.266 135 P CA -0.737 62.379 63.100 0.027 0.000 0.793 135 P CB 0.511 32.221 31.700 0.017 0.000 1.074 136 L N 0.351 121.587 121.223 0.022 0.000 2.518 136 L HA 0.304 4.645 4.340 0.002 0.000 0.262 136 L C -0.123 176.736 176.870 -0.018 0.000 0.982 136 L CA -0.161 54.684 54.840 0.009 0.000 0.873 136 L CB 0.742 42.824 42.059 0.037 0.000 1.198 136 L HN 0.483 nan 8.230 nan 0.000 0.427 137 S N 2.894 118.576 115.700 -0.030 0.000 2.569 137 S HA 0.089 4.560 4.470 0.002 0.000 0.274 137 S C 1.207 175.764 174.600 -0.071 0.000 1.353 137 S CA -0.078 58.098 58.200 -0.040 0.000 1.023 137 S CB 0.661 63.839 63.200 -0.036 0.000 0.876 137 S HN 0.798 nan 8.310 nan 0.000 0.540 138 R N 0.622 121.085 120.500 -0.063 0.000 2.237 138 R HA -0.064 4.277 4.340 0.002 0.000 0.219 138 R C 2.057 178.293 176.300 -0.106 0.000 1.080 138 R CA 1.074 57.123 56.100 -0.084 0.000 0.995 138 R CB -0.861 29.407 30.300 -0.054 0.000 0.875 138 R HN 0.829 nan 8.270 nan 0.000 0.462 139 A N 0.896 123.666 122.820 -0.083 0.000 1.832 139 A HA -0.011 4.311 4.320 0.002 0.000 0.214 139 A C 2.365 179.884 177.584 -0.108 0.000 1.204 139 A CA 1.270 53.259 52.037 -0.080 0.000 0.606 139 A CB -0.974 17.994 19.000 -0.053 0.000 0.849 139 A HN 0.433 nan 8.150 nan 0.000 0.445 140 A N 0.115 122.874 122.820 -0.102 0.000 1.915 140 A HA -0.300 4.021 4.320 0.002 0.000 0.220 140 A C 2.242 179.702 177.584 -0.206 0.000 1.198 140 A CA 2.122 54.092 52.037 -0.113 0.000 0.647 140 A CB -0.644 18.306 19.000 -0.083 0.000 0.825 140 A HN 0.599 nan 8.150 nan 0.000 0.456 141 R N -0.552 119.754 120.500 -0.324 0.000 2.082 141 R HA -0.146 4.195 4.340 0.002 0.000 0.234 141 R C 2.310 178.341 176.300 -0.449 0.000 1.136 141 R CA 1.740 57.447 56.100 -0.654 0.000 0.935 141 R CB -0.420 29.429 30.300 -0.751 0.000 0.842 141 R HN 0.537 nan 8.270 nan 0.000 0.430 142 K N 0.811 121.052 120.400 -0.266 0.000 2.113 142 K HA -0.243 4.078 4.320 0.002 0.000 0.208 142 K C 2.270 178.798 176.600 -0.120 0.000 1.047 142 K CA 1.681 57.872 56.287 -0.159 0.000 0.928 142 K CB -0.125 32.313 32.500 -0.103 0.000 0.716 142 K HN 0.333 nan 8.250 nan 0.000 0.446 143 Q N 0.541 120.272 119.800 -0.116 0.000 2.050 143 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 143 Q C 2.282 178.248 176.000 -0.056 0.000 0.980 143 Q CA 1.312 57.073 55.803 -0.070 0.000 0.840 143 Q CB -0.174 28.529 28.738 -0.058 0.000 0.898 143 Q HN 0.326 nan 8.270 nan 0.000 0.424 144 L N 0.054 121.226 121.223 -0.086 0.000 2.017 144 L HA -0.204 4.137 4.340 0.002 0.000 0.208 144 L C 2.711 179.597 176.870 0.026 0.000 1.073 144 L CA 1.118 55.951 54.840 -0.011 0.000 0.745 144 L CB -0.614 41.459 42.059 0.024 0.000 0.894 144 L HN 0.219 nan 8.230 nan 0.000 0.432 145 S N 0.075 115.757 115.700 -0.029 0.000 2.365 145 S HA -0.300 4.171 4.470 0.002 0.000 0.225 145 S C 2.212 176.827 174.600 0.025 0.000 1.039 145 S CA 2.011 60.229 58.200 0.031 0.000 1.033 145 S CB -0.210 62.982 63.200 -0.013 0.000 0.887 145 S HN 0.384 nan 8.310 nan 0.000 0.447 146 R N 0.535 121.034 120.500 -0.001 0.000 2.075 146 R HA 0.036 4.378 4.340 0.002 0.000 0.232 146 R C 2.407 178.716 176.300 0.015 0.000 1.126 146 R CA 1.431 57.533 56.100 0.005 0.000 0.963 146 R CB -0.829 29.467 30.300 -0.007 0.000 0.858 146 R HN 0.437 nan 8.270 nan 0.000 0.435 147 A N 0.870 123.699 122.820 0.015 0.000 1.908 147 A HA -0.123 4.198 4.320 0.002 0.000 0.218 147 A C 2.409 180.013 177.584 0.034 0.000 1.181 147 A CA 1.764 53.815 52.037 0.023 0.000 0.627 147 A CB -0.906 18.107 19.000 0.022 0.000 0.818 147 A HN 0.580 nan 8.150 nan 0.000 0.445 148 A N -0.632 122.216 122.820 0.046 0.000 1.877 148 A HA -0.221 4.101 4.320 0.002 0.000 0.216 148 A C 2.128 179.739 177.584 0.045 0.000 1.186 148 A CA 1.656 53.725 52.037 0.054 0.000 0.620 148 A CB -0.587 18.460 19.000 0.078 0.000 0.822 148 A HN 0.669 nan 8.150 nan 0.000 0.443 149 Q N -0.507 119.316 119.800 0.039 0.000 2.167 149 Q HA -0.023 4.319 4.340 0.002 0.000 0.202 149 Q C 2.087 178.104 176.000 0.028 0.000 0.970 149 Q CA 1.084 56.907 55.803 0.032 0.000 0.855 149 Q CB -0.292 28.462 28.738 0.027 0.000 0.911 149 Q HN 0.658 nan 8.270 nan 0.000 0.438 150 L N -0.169 121.070 121.223 0.026 0.000 2.017 150 L HA -0.110 4.231 4.340 0.002 0.000 0.208 150 L C 2.123 179.010 176.870 0.028 0.000 1.073 150 L CA 1.210 56.064 54.840 0.024 0.000 0.745 150 L CB -0.553 41.519 42.059 0.021 0.000 0.894 150 L HN 0.309 nan 8.230 nan 0.000 0.432 151 G N -1.345 107.475 108.800 0.034 0.000 3.026 151 G HA2 0.036 3.998 3.960 0.002 0.000 0.208 151 G HA3 0.036 3.998 3.960 0.002 0.000 0.208 151 G C 0.378 175.304 174.900 0.043 0.000 1.169 151 G CA -0.217 44.907 45.100 0.040 0.000 0.788 151 G HN 0.507 nan 8.290 nan 0.000 0.533 152 Q N -1.532 118.291 119.800 0.038 0.000 2.452 152 Q HA -0.138 4.203 4.340 0.002 0.000 0.318 152 Q C 0.318 176.348 176.000 0.050 0.000 1.386 152 Q CA 0.679 56.505 55.803 0.039 0.000 0.872 152 Q CB -2.211 26.548 28.738 0.035 0.000 1.151 152 Q HN 0.747 nan 8.270 nan 0.000 0.417 153 A N -0.295 122.556 122.820 0.051 0.000 2.475 153 A HA 0.836 5.157 4.320 0.002 0.000 0.281 153 A C -0.917 176.697 177.584 0.050 0.000 1.263 153 A CA -0.775 51.297 52.037 0.058 0.000 0.776 153 A CB 1.465 20.497 19.000 0.053 0.000 1.347 153 A HN 0.054 nan 8.150 nan 0.000 0.443 154 Q N 0.615 120.440 119.800 0.042 0.000 2.333 154 Q HA 0.514 4.855 4.340 0.002 0.000 0.267 154 Q C -0.912 175.088 176.000 0.001 0.000 1.012 154 Q CA -0.214 55.603 55.803 0.023 0.000 0.824 154 Q CB 1.817 30.566 28.738 0.018 0.000 1.290 154 Q HN 0.650 nan 8.270 nan 0.000 0.449 155 S N 2.830 118.538 115.700 0.013 0.000 2.429 155 S HA 0.617 5.088 4.470 0.002 0.000 0.302 155 S C -1.076 173.409 174.600 -0.192 0.000 1.115 155 S CA -0.566 57.641 58.200 0.011 0.000 1.095 155 S CB 0.242 63.576 63.200 0.223 0.000 0.987 155 S HN 0.447 nan 8.310 nan 0.000 0.474 156 L N 5.508 126.594 121.223 -0.228 0.000 2.376 156 L HA 0.663 5.005 4.340 0.002 0.000 0.275 156 L C -0.881 175.766 176.870 -0.371 0.000 0.987 156 L CA -0.298 54.324 54.840 -0.363 0.000 0.828 156 L CB 1.731 43.629 42.059 -0.269 0.000 1.249 156 L HN 0.702 nan 8.230 nan 0.000 0.409 157 N N 4.749 123.186 118.700 -0.439 0.000 2.392 157 N HA 0.556 5.297 4.740 0.002 0.000 0.283 157 N C -1.388 173.926 175.510 -0.326 0.000 1.003 157 N CA -0.297 52.578 53.050 -0.293 0.000 0.892 157 N CB 1.239 39.712 38.487 -0.024 0.000 1.193 157 N HN 0.612 nan 8.380 nan 0.000 0.487 158 I N 3.148 123.448 120.570 -0.450 0.000 2.339 158 I HA 0.348 4.520 4.170 0.002 0.000 0.290 158 I C 0.084 176.129 176.117 -0.121 0.000 0.994 158 I CA -0.713 60.354 61.300 -0.388 0.000 1.191 158 I CB 1.242 38.764 38.000 -0.797 0.000 1.343 158 I HN 0.330 nan 8.210 nan 0.000 0.458 159 R N 6.925 127.405 120.500 -0.033 0.000 2.346 159 R HA 0.481 4.822 4.340 0.002 0.000 0.309 159 R C -0.737 175.605 176.300 0.070 0.000 1.119 159 R CA -0.523 55.604 56.100 0.045 0.000 1.112 159 R CB 0.690 31.008 30.300 0.028 0.000 1.132 159 R HN 0.531 nan 8.270 nan 0.000 0.538 160 L N 1.732 123.033 121.223 0.131 0.000 2.436 160 L HA 0.381 4.722 4.340 0.002 0.000 0.265 160 L C 1.143 178.053 176.870 0.066 0.000 1.168 160 L CA 0.516 55.421 54.840 0.109 0.000 0.815 160 L CB 0.843 42.985 42.059 0.138 0.000 1.109 160 L HN 0.841 nan 8.230 nan 0.000 0.462 161 G N 0.000 108.829 108.800 0.048 0.000 5.446 161 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 161 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 161 G CA 0.000 45.121 45.100 0.035 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925