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_D 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 0.000 177.358 177.300 0.097 0.000 1.155 43 P CA 0.000 63.137 63.100 0.061 0.000 0.800 43 P CB 0.000 31.703 31.700 0.004 0.000 0.726 44 A N -0.735 122.130 122.820 0.076 0.000 2.295 44 A HA 0.667 4.986 4.320 -0.000 0.000 0.318 44 A C 0.764 178.410 177.584 0.104 0.000 1.134 44 A CA 0.451 52.532 52.037 0.075 0.000 0.827 44 A CB 0.448 19.474 19.000 0.045 0.000 1.136 44 A HN 1.740 nan 8.150 nan 0.000 0.493 45 A N -0.699 122.172 122.820 0.086 0.000 2.861 45 A HA -0.176 4.144 4.320 -0.000 0.000 0.261 45 A C -0.000 177.672 177.584 0.148 0.000 1.351 45 A CA 1.813 53.903 52.037 0.087 0.000 0.904 45 A CB -2.221 16.826 19.000 0.078 0.000 1.076 45 A HN 1.978 nan 8.150 nan 0.000 0.729 46 F N 0.041 119.982 119.950 -0.015 0.000 2.565 46 F HA 0.664 5.191 4.527 -0.000 0.000 0.313 46 F C 0.019 175.803 175.800 -0.027 0.000 1.091 46 F CA 0.133 58.119 58.000 -0.024 0.000 0.915 46 F CB 2.148 41.134 39.000 -0.023 0.000 1.208 46 F HN 0.452 nan 8.300 nan 0.000 0.453 47 S N 3.254 118.370 115.700 -0.974 0.000 2.537 47 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 47 S C -1.530 172.548 174.600 -0.871 0.000 1.148 47 S CA -1.052 56.755 58.200 -0.655 0.000 0.868 47 S CB 1.985 64.993 63.200 -0.319 0.000 1.115 47 S HN 0.718 nan 8.310 nan 0.000 0.461 48 E N 1.034 120.948 120.200 -0.476 0.000 2.248 48 E HA 0.624 4.973 4.350 -0.000 0.000 0.267 48 E C -1.783 174.701 176.600 -0.193 0.000 0.877 48 E CA -0.757 55.446 56.400 -0.328 0.000 0.759 48 E CB 1.532 31.157 29.700 -0.126 0.000 1.182 48 E HN 0.640 nan 8.360 nan 0.000 0.418 49 L N 2.964 124.076 121.223 -0.185 0.000 2.333 49 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 49 L C -1.311 175.503 176.870 -0.093 0.000 1.004 49 L CA -0.378 54.385 54.840 -0.129 0.000 0.820 49 L CB 1.723 43.694 42.059 -0.146 0.000 1.247 49 L HN 0.508 nan 8.230 nan 0.000 0.416 50 S N 5.972 121.641 115.700 -0.052 0.000 2.473 50 S HA 0.648 5.118 4.470 -0.000 0.000 0.307 50 S C -0.673 173.920 174.600 -0.011 0.000 1.094 50 S CA -0.507 57.679 58.200 -0.023 0.000 1.070 50 S CB 1.649 64.843 63.200 -0.010 0.000 1.019 50 S HN 0.483 nan 8.310 nan 0.000 0.480 51 L N 3.241 124.467 121.223 0.004 0.000 2.349 51 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 51 L C -0.227 176.658 176.870 0.024 0.000 0.996 51 L CA -0.410 54.437 54.840 0.012 0.000 0.825 51 L CB 1.831 43.899 42.059 0.016 0.000 1.243 51 L HN 0.735 nan 8.230 nan 0.000 0.412 52 S N 1.557 117.273 115.700 0.027 0.000 2.521 52 S HA 1.010 5.480 4.470 -0.000 0.000 0.295 52 S C -0.220 174.409 174.600 0.050 0.000 1.098 52 S CA -0.209 58.012 58.200 0.034 0.000 0.999 52 S CB 2.425 65.642 63.200 0.028 0.000 1.034 52 S HN 1.031 nan 8.310 nan 0.000 0.483 53 G N 1.453 110.286 108.800 0.056 0.000 2.340 53 G HA2 0.212 4.172 3.960 -0.000 0.000 0.282 53 G HA3 0.212 4.172 3.960 -0.000 0.000 0.282 53 G C -1.457 173.489 174.900 0.077 0.000 1.312 53 G CA -1.150 43.995 45.100 0.075 0.000 0.942 53 G HN 0.786 nan 8.290 nan 0.000 0.495 54 L N 2.340 123.617 121.223 0.090 0.000 2.678 54 L HA 0.055 4.394 4.340 -0.000 0.000 0.285 54 L C 0.067 176.988 176.870 0.086 0.000 1.233 54 L CA 0.370 55.257 54.840 0.078 0.000 0.920 54 L CB 0.350 42.455 42.059 0.077 0.000 1.176 54 L HN 0.535 nan 8.230 nan 0.000 0.495 55 P HA -0.170 nan 4.420 nan 0.000 0.216 55 P C 1.378 178.706 177.300 0.047 0.000 1.150 55 P CA 1.763 64.882 63.100 0.032 0.000 0.843 55 P CB 0.279 31.984 31.700 0.008 0.000 0.787 56 G N -0.722 108.122 108.800 0.073 0.000 2.434 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.214 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.214 56 G C 1.709 176.713 174.900 0.174 0.000 1.202 56 G CA 0.919 46.083 45.100 0.107 0.000 0.788 56 G HN 0.330 nan 8.290 nan 0.000 0.539 57 H N -0.224 118.881 119.070 0.058 0.000 2.289 57 H HA -0.183 4.373 4.556 -0.001 0.000 0.296 57 H C 2.711 178.086 175.328 0.078 0.000 1.091 57 H CA 1.498 57.585 56.048 0.065 0.000 1.274 57 H CB -0.084 29.706 29.762 0.046 0.000 1.364 57 H HN 0.352 nan 8.280 nan 0.000 0.490 58 C N 0.715 120.061 119.300 0.076 0.000 2.375 58 C HA -0.221 4.238 4.460 -0.000 0.000 0.274 58 C C 3.011 178.026 174.990 0.043 0.000 1.190 58 C CA 1.048 60.075 59.018 0.015 0.000 1.775 58 C CB -1.238 26.525 27.740 0.038 0.000 2.067 58 C HN 0.523 nan 8.230 nan 0.000 0.463 59 L N -0.146 121.123 121.223 0.077 0.000 2.083 59 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 59 L C 2.691 179.761 176.870 0.332 0.000 1.083 59 L CA 1.702 56.627 54.840 0.142 0.000 0.752 59 L CB -0.910 41.185 42.059 0.060 0.000 0.899 59 L HN 0.412 nan 8.230 nan 0.000 0.433 60 T N -0.105 114.581 114.554 0.220 0.000 2.746 60 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 60 T C 1.786 176.528 174.700 0.070 0.000 1.039 60 T CA 1.061 63.259 62.100 0.164 0.000 1.142 60 T CB -0.125 68.819 68.868 0.126 0.000 0.866 60 T HN 0.039 nan 8.240 nan 0.000 0.444 61 L N 0.643 121.843 121.223 -0.039 0.000 2.275 61 L HA 0.142 4.481 4.340 -0.000 0.000 0.215 61 L C 2.047 178.937 176.870 0.034 0.000 1.119 61 L CA 1.114 55.919 54.840 -0.059 0.000 0.790 61 L CB -0.753 41.222 42.059 -0.140 0.000 0.919 61 L HN 0.275 nan 8.230 nan 0.000 0.443 62 L N -1.681 119.612 121.223 0.117 0.000 2.162 62 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 62 L C 2.497 179.509 176.870 0.236 0.000 1.086 62 L CA 0.979 55.923 54.840 0.173 0.000 0.778 62 L CB -0.275 41.922 42.059 0.230 0.000 0.928 62 L HN 0.265 nan 8.230 nan 0.000 0.446 63 A N 1.477 124.483 122.820 0.309 0.000 1.881 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 63 A C -0.118 177.515 177.584 0.082 0.000 1.215 63 A CA 2.365 54.515 52.037 0.189 0.000 0.648 63 A CB -2.253 16.751 19.000 0.007 0.000 0.832 63 A HN 0.379 nan 8.150 nan 0.000 0.455 64 P HA -0.213 nan 4.420 nan 0.000 0.216 64 P C 1.602 178.924 177.300 0.037 0.000 1.157 64 P CA 1.705 64.820 63.100 0.025 0.000 0.880 64 P CB -0.307 31.402 31.700 0.015 0.000 0.791 65 I N -0.902 119.698 120.570 0.051 0.000 2.179 65 I HA -0.221 3.948 4.170 -0.000 0.000 0.242 65 I C 2.746 178.903 176.117 0.067 0.000 1.088 65 I CA 1.309 62.635 61.300 0.044 0.000 1.357 65 I CB -0.691 37.325 38.000 0.028 0.000 1.051 65 I HN -0.132 nan 8.210 nan 0.000 0.409 66 L N 0.175 121.466 121.223 0.113 0.000 2.056 66 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 66 L C 2.783 179.716 176.870 0.105 0.000 1.078 66 L CA 1.256 56.181 54.840 0.141 0.000 0.749 66 L CB -0.622 41.583 42.059 0.243 0.000 0.901 66 L HN 0.232 nan 8.230 nan 0.000 0.433 67 R N 0.413 120.955 120.500 0.069 0.000 2.091 67 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 67 R C 2.154 178.477 176.300 0.037 0.000 1.136 67 R CA 1.818 57.938 56.100 0.033 0.000 0.959 67 R CB -0.027 30.269 30.300 -0.005 0.000 0.856 67 R HN 0.246 nan 8.270 nan 0.000 0.437 68 E N 0.401 120.622 120.200 0.037 0.000 2.001 68 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 68 E C 1.949 178.581 176.600 0.053 0.000 1.002 68 E CA 1.773 58.191 56.400 0.029 0.000 0.819 68 E CB -0.321 29.392 29.700 0.021 0.000 0.769 68 E HN 0.302 nan 8.360 nan 0.000 0.454 69 L N 0.702 121.977 121.223 0.087 0.000 2.085 69 L HA -0.340 4.000 4.340 -0.000 0.000 0.218 69 L C 2.603 179.610 176.870 0.228 0.000 1.080 69 L CA 1.845 56.790 54.840 0.175 0.000 0.776 69 L CB -0.846 41.312 42.059 0.165 0.000 0.891 69 L HN 0.302 nan 8.230 nan 0.000 0.437 70 S N -0.341 115.450 115.700 0.153 0.000 2.428 70 S HA -0.177 4.292 4.470 -0.000 0.000 0.230 70 S C 1.409 176.063 174.600 0.090 0.000 1.014 70 S CA 1.004 59.292 58.200 0.147 0.000 0.957 70 S CB -0.367 62.899 63.200 0.110 0.000 0.784 70 S HN 0.721 nan 8.310 nan 0.000 0.499 71 E N 0.729 120.955 120.200 0.044 0.000 2.437 71 E HA 0.245 4.595 4.350 -0.000 0.000 0.195 71 E C -0.335 176.242 176.600 -0.040 0.000 1.029 71 E CA -0.517 55.884 56.400 0.001 0.000 0.948 71 E CB -0.007 29.690 29.700 -0.005 0.000 1.082 71 E HN 0.358 nan 8.360 nan 0.000 0.456 72 E N 1.464 121.621 120.200 -0.072 0.000 2.436 72 E HA -0.097 4.253 4.350 -0.000 0.000 0.262 72 E C 0.581 177.065 176.600 -0.194 0.000 1.063 72 E CA 0.275 56.561 56.400 -0.190 0.000 0.944 72 E CB 0.992 30.400 29.700 -0.488 0.000 0.950 72 E HN 0.240 nan 8.360 nan 0.000 0.444 73 Q N 1.096 120.795 119.800 -0.168 0.000 2.083 73 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 73 Q C 0.074 175.983 176.000 -0.151 0.000 0.969 73 Q CA 0.844 56.571 55.803 -0.127 0.000 0.838 73 Q CB 0.005 28.689 28.738 -0.091 0.000 0.900 73 Q HN 0.447 nan 8.270 nan 0.000 0.436 74 D N -0.173 120.102 120.400 -0.208 0.000 2.659 74 D HA -0.119 4.521 4.640 -0.000 0.000 0.264 74 D C 0.448 176.666 176.300 -0.137 0.000 1.329 74 D CA 0.569 54.466 54.000 -0.171 0.000 0.963 74 D CB 0.579 41.250 40.800 -0.215 0.000 1.136 74 D HN 0.375 nan 8.370 nan 0.000 0.554 75 A N 5.683 128.450 122.820 -0.087 0.000 2.139 75 A HA -0.198 4.121 4.320 -0.000 0.000 0.221 75 A C 1.468 178.997 177.584 -0.092 0.000 1.159 75 A CA 0.873 52.854 52.037 -0.092 0.000 0.662 75 A CB -0.054 18.893 19.000 -0.090 0.000 0.796 75 A HN 0.616 nan 8.150 nan 0.000 0.463 76 R N -1.682 118.818 120.500 -0.000 0.000 2.822 76 R HA 0.057 4.396 4.340 -0.000 0.000 0.277 76 R C -0.145 176.249 176.300 0.155 0.000 1.102 76 R CA -0.534 55.603 56.100 0.062 0.000 1.207 76 R CB 0.170 30.570 30.300 0.167 0.000 1.139 76 R HN 0.551 nan 8.270 nan 0.000 0.557 77 W N 1.433 122.807 121.300 0.122 0.000 2.137 77 W HA 0.092 4.752 4.660 -0.001 0.000 0.344 77 W C -0.130 176.336 176.519 -0.089 0.000 1.286 77 W CA -0.177 57.205 57.345 0.061 0.000 1.240 77 W CB 0.287 29.759 29.460 0.020 0.000 1.141 77 W HN 0.232 nan 8.180 nan 0.000 0.579 78 L N 3.496 124.872 121.223 0.255 0.000 2.319 78 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 78 L C 0.033 176.950 176.870 0.078 0.000 1.005 78 L CA -0.108 54.693 54.840 -0.065 0.000 0.828 78 L CB 1.250 43.349 42.059 0.067 0.000 1.227 78 L HN 0.299 nan 8.230 nan 0.000 0.415 79 T N 3.434 117.987 114.554 -0.000 0.000 2.807 79 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 79 T C -0.332 174.393 174.700 0.041 0.000 0.993 79 T CA -0.682 61.420 62.100 0.003 0.000 0.970 79 T CB 0.978 69.812 68.868 -0.056 0.000 0.950 79 T HN 0.536 nan 8.240 nan 0.000 0.441 80 L N 3.844 125.123 121.223 0.093 0.000 2.295 80 L HA 0.591 4.931 4.340 -0.000 0.000 0.285 80 L C -0.206 176.774 176.870 0.183 0.000 1.035 80 L CA -1.041 53.926 54.840 0.212 0.000 0.806 80 L CB 1.304 43.524 42.059 0.269 0.000 1.214 80 L HN 0.598 nan 8.230 nan 0.000 0.426 81 I N 3.610 124.342 120.570 0.269 0.000 2.411 81 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 81 I C 0.496 176.758 176.117 0.241 0.000 1.012 81 I CA -0.525 60.886 61.300 0.185 0.000 1.119 81 I CB 1.706 39.779 38.000 0.121 0.000 1.261 81 I HN 0.888 nan 8.210 nan 0.000 0.448 82 A N 6.171 129.039 122.820 0.079 0.000 2.734 82 A HA -0.104 4.215 4.320 -0.000 0.000 0.296 82 A C -2.402 175.071 177.584 -0.185 0.000 1.474 82 A CA -0.339 51.697 52.037 -0.002 0.000 0.735 82 A CB -1.890 17.144 19.000 0.058 0.000 1.062 82 A HN 0.472 nan 8.150 nan 0.000 0.463 83 P HA 0.367 nan 4.420 nan 0.000 0.274 83 P C -2.248 174.576 177.300 -0.795 0.000 1.231 83 P CA -1.153 61.208 63.100 -1.232 0.000 0.790 83 P CB 0.079 31.256 31.700 -0.872 0.000 0.951 84 P HA -0.009 nan 4.420 nan 0.000 0.270 84 P C 0.826 177.889 177.300 -0.395 0.000 1.223 84 P CA -0.035 62.775 63.100 -0.483 0.000 0.785 84 P CB 0.363 31.809 31.700 -0.423 0.000 0.923 85 A N 2.223 124.890 122.820 -0.254 0.000 1.958 85 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 85 A C 2.387 179.840 177.584 -0.218 0.000 1.178 85 A CA 2.384 54.306 52.037 -0.192 0.000 0.642 85 A CB -1.755 17.168 19.000 -0.129 0.000 0.816 85 A HN 0.604 nan 8.150 nan 0.000 0.453 86 S N -0.518 115.017 115.700 -0.276 0.000 2.378 86 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 86 S C 0.795 175.147 174.600 -0.412 0.000 1.052 86 S CA 1.333 59.335 58.200 -0.330 0.000 1.084 86 S CB -0.588 62.363 63.200 -0.416 0.000 0.950 86 S HN 0.387 nan 8.310 nan 0.000 0.440 87 L N 3.303 124.211 121.223 -0.524 0.000 2.597 87 L HA 0.079 4.418 4.340 -0.000 0.000 0.261 87 L C 0.616 177.438 176.870 -0.079 0.000 1.389 87 L CA 0.630 55.218 54.840 -0.421 0.000 1.203 87 L CB -1.763 40.033 42.059 -0.438 0.000 1.401 87 L HN 0.105 nan 8.230 nan 0.000 0.443 88 T N -1.154 113.427 114.554 0.045 0.000 2.802 88 T HA -0.056 4.294 4.350 -0.000 0.000 0.305 88 T C 1.396 176.219 174.700 0.205 0.000 1.053 88 T CA -0.163 62.012 62.100 0.124 0.000 1.058 88 T CB 0.722 69.678 68.868 0.146 0.000 0.988 88 T HN 0.502 nan 8.240 nan 0.000 0.539 89 H N 0.591 119.708 119.070 0.079 0.000 2.387 89 H HA -0.072 4.483 4.556 -0.000 0.000 0.299 89 H C 2.187 177.570 175.328 0.092 0.000 1.099 89 H CA 2.217 58.310 56.048 0.075 0.000 1.315 89 H CB 0.243 30.032 29.762 0.044 0.000 1.380 89 H HN 0.766 nan 8.280 nan 0.000 0.513 90 E N -0.974 119.327 120.200 0.167 0.000 2.076 90 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 90 E C 1.982 178.638 176.600 0.092 0.000 0.979 90 E CA 0.718 57.176 56.400 0.096 0.000 0.807 90 E CB -0.388 29.377 29.700 0.109 0.000 0.761 90 E HN 0.618 nan 8.360 nan 0.000 0.454 91 W N 1.077 122.371 121.300 -0.010 0.000 2.321 91 W HA -0.253 4.407 4.660 0.000 0.000 0.306 91 W C 1.780 178.286 176.519 -0.022 0.000 1.217 91 W CA 1.353 58.690 57.345 -0.013 0.000 1.257 91 W CB -0.269 29.183 29.460 -0.014 0.000 1.145 91 W HN 0.143 nan 8.180 nan 0.000 0.509 92 L N 1.129 122.468 121.223 0.193 0.000 1.994 92 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 92 L C 2.808 179.574 176.870 -0.174 0.000 1.071 92 L CA 2.745 57.595 54.840 0.018 0.000 0.745 92 L CB -1.583 40.535 42.059 0.098 0.000 0.892 92 L HN 0.164 nan 8.230 nan 0.000 0.431 93 R N -0.924 119.489 120.500 -0.146 0.000 2.092 93 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 93 R C 2.220 178.417 176.300 -0.173 0.000 1.119 93 R CA 1.034 57.048 56.100 -0.143 0.000 0.970 93 R CB -0.571 29.660 30.300 -0.114 0.000 0.864 93 R HN 0.175 nan 8.270 nan 0.000 0.440 94 R N 0.564 120.940 120.500 -0.206 0.000 2.148 94 R HA 0.022 4.361 4.340 -0.000 0.000 0.227 94 R C 1.884 177.982 176.300 -0.336 0.000 1.103 94 R CA 1.250 57.214 56.100 -0.227 0.000 0.983 94 R CB -0.170 30.010 30.300 -0.200 0.000 0.874 94 R HN 0.406 nan 8.270 nan 0.000 0.451 95 A N 0.072 122.573 122.820 -0.531 0.000 2.238 95 A HA 0.190 4.510 4.320 -0.000 0.000 0.208 95 A C 1.312 178.706 177.584 -0.315 0.000 1.177 95 A CA 0.725 52.410 52.037 -0.587 0.000 0.804 95 A CB -0.109 18.230 19.000 -1.102 0.000 0.823 95 A HN 0.422 nan 8.150 nan 0.000 0.482 96 G N -0.723 107.942 108.800 -0.225 0.000 2.179 96 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 96 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 96 G C 0.115 174.957 174.900 -0.097 0.000 1.010 96 G CA 0.434 45.454 45.100 -0.133 0.000 0.736 96 G HN 0.474 nan 8.290 nan 0.000 0.513 97 L N -0.114 121.048 121.223 -0.102 0.000 2.439 97 L HA 0.180 4.519 4.340 -0.000 0.000 0.269 97 L C 1.201 178.062 176.870 -0.014 0.000 1.179 97 L CA -0.234 54.586 54.840 -0.033 0.000 0.828 97 L CB 0.691 42.754 42.059 0.007 0.000 1.106 97 L HN 0.332 nan 8.230 nan 0.000 0.467 98 N N 2.359 121.066 118.700 0.013 0.000 2.671 98 N HA 0.008 4.748 4.740 -0.000 0.000 0.274 98 N C 1.108 176.644 175.510 0.042 0.000 1.188 98 N CA -0.575 52.486 53.050 0.018 0.000 1.065 98 N CB 0.361 38.860 38.487 0.021 0.000 1.415 98 N HN 0.510 nan 8.380 nan 0.000 0.511 99 R N 2.046 122.562 120.500 0.026 0.000 2.134 99 R HA -0.235 4.104 4.340 -0.000 0.000 0.248 99 R C 1.003 177.356 176.300 0.089 0.000 1.143 99 R CA 1.599 57.726 56.100 0.044 0.000 0.957 99 R CB -0.546 29.752 30.300 -0.003 0.000 0.867 99 R HN 0.707 nan 8.270 nan 0.000 0.441 100 E N 0.299 120.542 120.200 0.072 0.000 2.339 100 E HA -0.189 4.160 4.350 -0.000 0.000 0.201 100 E C 1.203 177.882 176.600 0.131 0.000 1.015 100 E CA 0.904 57.359 56.400 0.092 0.000 0.841 100 E CB -0.122 29.606 29.700 0.047 0.000 0.754 100 E HN 0.352 nan 8.360 nan 0.000 0.508 101 R N 0.172 120.752 120.500 0.134 0.000 2.586 101 R HA 0.312 4.652 4.340 -0.000 0.000 0.336 101 R C 0.026 176.539 176.300 0.356 0.000 1.060 101 R CA -0.095 56.099 56.100 0.156 0.000 1.079 101 R CB 0.617 30.956 30.300 0.065 0.000 1.317 101 R HN 0.048 nan 8.270 nan 0.000 0.568 102 I N 0.871 121.654 120.570 0.356 0.000 2.603 102 I HA 0.338 4.507 4.170 -0.000 0.000 0.300 102 I C -0.449 175.785 176.117 0.195 0.000 1.017 102 I CA -0.977 60.501 61.300 0.295 0.000 1.098 102 I CB 2.275 40.380 38.000 0.176 0.000 1.279 102 I HN -0.084 nan 8.210 nan 0.000 0.437 103 L N 6.417 127.648 121.223 0.013 0.000 2.377 103 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 103 L C -1.098 175.723 176.870 -0.082 0.000 0.991 103 L CA -0.565 54.145 54.840 -0.217 0.000 0.851 103 L CB 1.699 43.412 42.059 -0.578 0.000 1.218 103 L HN 0.504 nan 8.230 nan 0.000 0.420 104 L N 5.226 126.428 121.223 -0.036 0.000 2.287 104 L HA 0.372 4.712 4.340 -0.000 0.000 0.280 104 L C -0.875 175.980 176.870 -0.025 0.000 1.055 104 L CA -0.601 54.240 54.840 0.002 0.000 0.863 104 L CB 0.869 42.950 42.059 0.036 0.000 1.245 104 L HN 0.447 nan 8.230 nan 0.000 0.432 105 L N 3.435 124.639 121.223 -0.032 0.000 2.375 105 L HA 0.435 4.774 4.340 -0.000 0.000 0.271 105 L C 0.121 176.979 176.870 -0.020 0.000 1.107 105 L CA 0.100 54.917 54.840 -0.038 0.000 0.806 105 L CB 1.246 43.277 42.059 -0.046 0.000 1.146 105 L HN 0.486 nan 8.230 nan 0.000 0.447 106 Q N 1.230 121.015 119.800 -0.026 0.000 2.274 106 Q HA 0.845 5.185 4.340 -0.000 0.000 0.260 106 Q C -1.143 174.846 176.000 -0.017 0.000 0.974 106 Q CA -0.438 55.350 55.803 -0.026 0.000 0.876 106 Q CB 2.070 30.789 28.738 -0.032 0.000 1.297 106 Q HN 0.743 nan 8.270 nan 0.000 0.446 107 A N 2.548 125.360 122.820 -0.013 0.000 2.454 107 A HA 0.583 4.903 4.320 -0.000 0.000 0.302 107 A C -0.445 177.133 177.584 -0.010 0.000 1.079 107 A CA -0.568 51.465 52.037 -0.005 0.000 0.731 107 A CB 1.327 20.333 19.000 0.011 0.000 1.299 107 A HN 0.800 nan 8.150 nan 0.000 0.413 108 K N -0.061 120.334 120.400 -0.008 0.000 2.276 108 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 108 K C -0.409 176.188 176.600 -0.005 0.000 1.052 108 K CA 0.334 56.615 56.287 -0.010 0.000 0.984 108 K CB 0.381 32.875 32.500 -0.011 0.000 0.836 108 K HN 0.672 nan 8.250 nan 0.000 0.490 109 D N 0.922 121.323 120.400 0.001 0.000 2.192 109 D HA 0.043 4.683 4.640 -0.000 0.000 0.246 109 D C -0.100 176.208 176.300 0.013 0.000 1.042 109 D CA -0.168 53.835 54.000 0.004 0.000 0.847 109 D CB 1.294 42.095 40.800 0.003 0.000 1.186 109 D HN -0.026 nan 8.370 nan 0.000 0.461 110 N N 2.093 120.803 118.700 0.016 0.000 2.651 110 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 110 N C 0.745 176.270 175.510 0.024 0.000 1.149 110 N CA 0.490 53.556 53.050 0.027 0.000 0.933 110 N CB 0.366 38.868 38.487 0.027 0.000 0.974 110 N HN 0.427 nan 8.380 nan 0.000 0.448 111 A N -0.449 122.380 122.820 0.015 0.000 2.055 111 A HA 0.421 4.741 4.320 -0.000 0.000 0.205 111 A C 2.177 179.767 177.584 0.010 0.000 1.235 111 A CA 0.615 52.658 52.037 0.010 0.000 0.822 111 A CB -0.300 18.702 19.000 0.004 0.000 0.903 111 A HN 0.276 nan 8.150 nan 0.000 0.473 112 A N 0.347 123.173 122.820 0.010 0.000 1.969 112 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 112 A C 2.385 179.978 177.584 0.015 0.000 1.169 112 A CA 1.846 53.888 52.037 0.008 0.000 0.635 112 A CB -0.813 18.190 19.000 0.004 0.000 0.810 112 A HN 0.952 nan 8.150 nan 0.000 0.445 113 A N -0.109 122.726 122.820 0.025 0.000 1.858 113 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 113 A C 2.173 179.781 177.584 0.040 0.000 1.190 113 A CA 1.542 53.604 52.037 0.042 0.000 0.617 113 A CB -0.727 18.312 19.000 0.064 0.000 0.827 113 A HN 0.730 nan 8.150 nan 0.000 0.443 114 L N -0.914 120.329 121.223 0.032 0.000 2.261 114 L HA -0.114 4.226 4.340 -0.000 0.000 0.216 114 L C 2.543 179.422 176.870 0.014 0.000 1.114 114 L CA 1.422 56.276 54.840 0.024 0.000 0.777 114 L CB -0.233 41.833 42.059 0.012 0.000 0.910 114 L HN 0.392 nan 8.230 nan 0.000 0.440 115 A N -0.180 122.647 122.820 0.012 0.000 1.843 115 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 115 A C 2.148 179.736 177.584 0.007 0.000 1.202 115 A CA 1.364 53.404 52.037 0.006 0.000 0.607 115 A CB -0.815 18.187 19.000 0.003 0.000 0.847 115 A HN 0.403 nan 8.150 nan 0.000 0.445 116 L N 0.040 121.268 121.223 0.009 0.000 2.013 116 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 116 L C 2.904 179.781 176.870 0.011 0.000 1.073 116 L CA 1.736 56.579 54.840 0.006 0.000 0.753 116 L CB -0.412 41.652 42.059 0.007 0.000 0.890 116 L HN 0.380 nan 8.230 nan 0.000 0.432 117 S N -1.212 114.501 115.700 0.023 0.000 2.374 117 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 117 S C 2.020 176.634 174.600 0.022 0.000 1.037 117 S CA 1.595 59.812 58.200 0.028 0.000 1.024 117 S CB -0.514 62.711 63.200 0.042 0.000 0.861 117 S HN 0.498 nan 8.310 nan 0.000 0.456 118 C N 1.415 120.725 119.300 0.017 0.000 2.457 118 C HA 0.018 4.478 4.460 -0.000 0.000 0.278 118 C C 2.635 177.632 174.990 0.011 0.000 1.309 118 C CA 0.192 59.218 59.018 0.013 0.000 1.735 118 C CB -1.150 26.593 27.740 0.005 0.000 1.992 118 C HN 0.622 nan 8.230 nan 0.000 0.493 119 E N 1.092 121.296 120.200 0.007 0.000 2.017 119 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 119 E C 2.431 179.035 176.600 0.008 0.000 0.997 119 E CA 1.343 57.746 56.400 0.006 0.000 0.804 119 E CB -0.362 29.338 29.700 -0.001 0.000 0.757 119 E HN 0.605 nan 8.360 nan 0.000 0.448 120 A N 1.586 124.408 122.820 0.003 0.000 1.896 120 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 120 A C 2.259 179.854 177.584 0.019 0.000 1.206 120 A CA 1.713 53.752 52.037 0.002 0.000 0.647 120 A CB -1.040 17.956 19.000 -0.006 0.000 0.828 120 A HN 0.165 nan 8.150 nan 0.000 0.455 121 L N -1.550 119.686 121.223 0.021 0.000 1.994 121 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 121 L C 2.841 179.730 176.870 0.032 0.000 1.071 121 L CA 1.919 56.777 54.840 0.029 0.000 0.745 121 L CB -0.516 41.563 42.059 0.033 0.000 0.892 121 L HN 0.465 nan 8.230 nan 0.000 0.431 122 R N 0.008 120.524 120.500 0.026 0.000 2.159 122 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 122 R C 2.069 178.386 176.300 0.028 0.000 1.131 122 R CA 1.098 57.212 56.100 0.024 0.000 0.982 122 R CB 0.006 30.316 30.300 0.016 0.000 0.868 122 R HN 0.234 nan 8.270 nan 0.000 0.453 123 L N -0.420 120.821 121.223 0.031 0.000 2.291 123 L HA 0.070 4.410 4.340 -0.000 0.000 0.214 123 L C 1.688 178.589 176.870 0.051 0.000 1.120 123 L CA 1.884 56.747 54.840 0.038 0.000 0.799 123 L CB -1.119 40.963 42.059 0.039 0.000 0.925 123 L HN 0.565 nan 8.230 nan 0.000 0.446 124 G N -0.451 108.383 108.800 0.056 0.000 2.143 124 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.249 124 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.249 124 G C 1.184 176.139 174.900 0.090 0.000 0.981 124 G CA 0.335 45.474 45.100 0.065 0.000 0.665 124 G HN 0.383 nan 8.290 nan 0.000 0.528 125 R N -0.035 120.534 120.500 0.115 0.000 2.427 125 R HA 0.322 4.662 4.340 -0.000 0.000 0.262 125 R C -0.052 176.393 176.300 0.241 0.000 0.943 125 R CA 0.555 56.765 56.100 0.183 0.000 1.081 125 R CB 0.496 30.935 30.300 0.232 0.000 1.166 125 R HN 0.301 nan 8.270 nan 0.000 0.534 126 S N -0.192 115.605 115.700 0.162 0.000 2.571 126 S HA 0.156 4.626 4.470 -0.000 0.000 0.284 126 S C 0.528 175.170 174.600 0.071 0.000 1.128 126 S CA -0.888 57.387 58.200 0.126 0.000 0.970 126 S CB 1.356 64.590 63.200 0.057 0.000 1.039 126 S HN 0.370 nan 8.310 nan 0.000 0.485 127 H N 0.941 120.067 119.070 0.092 0.000 2.428 127 H HA 0.120 4.676 4.556 -0.000 0.000 0.296 127 H C -0.152 175.204 175.328 0.047 0.000 1.062 127 H CA 0.574 56.655 56.048 0.055 0.000 1.350 127 H CB -0.011 29.773 29.762 0.038 0.000 1.403 127 H HN 0.414 nan 8.280 nan 0.000 0.533 128 T N 1.806 116.132 114.554 -0.380 0.000 2.916 128 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 128 T C -1.010 173.591 174.700 -0.165 0.000 1.031 128 T CA -0.654 61.326 62.100 -0.201 0.000 0.993 128 T CB 2.963 71.735 68.868 -0.159 0.000 1.045 128 T HN 0.030 nan 8.240 nan 0.000 0.454 129 V N 3.278 123.144 119.914 -0.080 0.000 2.409 129 V HA 0.403 4.523 4.120 -0.000 0.000 0.290 129 V C -0.232 175.823 176.094 -0.065 0.000 1.017 129 V CA -0.788 61.482 62.300 -0.049 0.000 0.841 129 V CB 1.682 33.497 31.823 -0.014 0.000 1.003 129 V HN 0.756 nan 8.190 nan 0.000 0.426 130 V N 4.328 124.201 119.914 -0.068 0.000 2.406 130 V HA 0.441 4.560 4.120 -0.000 0.000 0.272 130 V C 0.472 176.436 176.094 -0.216 0.000 1.043 130 V CA 0.030 62.219 62.300 -0.185 0.000 0.915 130 V CB 1.438 33.146 31.823 -0.191 0.000 0.988 130 V HN 0.900 nan 8.190 nan 0.000 0.466 131 S N 3.511 119.008 115.700 -0.338 0.000 2.638 131 S HA 0.593 5.062 4.470 -0.000 0.000 0.298 131 S C -0.887 173.392 174.600 -0.534 0.000 1.111 131 S CA -0.507 57.564 58.200 -0.215 0.000 1.027 131 S CB 1.262 64.439 63.200 -0.038 0.000 1.064 131 S HN 0.755 nan 8.310 nan 0.000 0.525 132 W N 1.522 122.824 121.300 0.003 0.000 1.380 132 W HA 0.457 5.116 4.660 -0.001 0.000 0.298 132 W C -1.083 175.438 176.519 0.004 0.000 0.837 132 W CA -0.396 56.944 57.345 -0.007 0.000 2.343 132 W CB -0.156 29.288 29.460 -0.027 0.000 2.070 132 W HN 0.196 nan 8.180 nan 0.000 0.500 133 L N 3.266 124.568 121.223 0.131 0.000 2.275 133 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 133 L C 0.275 177.193 176.870 0.080 0.000 1.046 133 L CA -0.353 54.548 54.840 0.102 0.000 0.805 133 L CB 1.006 43.114 42.059 0.081 0.000 1.193 133 L HN 0.229 nan 8.230 nan 0.000 0.426 134 E N 3.158 123.400 120.200 0.069 0.000 2.343 134 E HA 0.513 4.863 4.350 -0.000 0.000 0.286 134 E C -2.858 173.765 176.600 0.039 0.000 0.915 134 E CA -1.785 54.646 56.400 0.052 0.000 0.784 134 E CB 1.338 31.070 29.700 0.054 0.000 1.251 134 E HN 0.248 nan 8.360 nan 0.000 0.407 135 P HA 0.284 nan 4.420 nan 0.000 0.274 135 P C -1.218 176.097 177.300 0.024 0.000 1.256 135 P CA -0.723 62.392 63.100 0.025 0.000 0.795 135 P CB 0.503 32.212 31.700 0.015 0.000 1.038 136 L N 0.515 121.750 121.223 0.020 0.000 2.471 136 L HA 0.302 4.642 4.340 -0.000 0.000 0.263 136 L C -0.120 176.739 176.870 -0.019 0.000 0.985 136 L CA -0.171 54.673 54.840 0.007 0.000 0.868 136 L CB 0.705 42.786 42.059 0.037 0.000 1.203 136 L HN 0.479 nan 8.230 nan 0.000 0.429 137 S N 2.852 118.533 115.700 -0.032 0.000 2.569 137 S HA 0.068 4.538 4.470 -0.000 0.000 0.274 137 S C 1.221 175.777 174.600 -0.072 0.000 1.353 137 S CA -0.059 58.116 58.200 -0.042 0.000 1.023 137 S CB 0.638 63.815 63.200 -0.038 0.000 0.876 137 S HN 0.799 nan 8.310 nan 0.000 0.540 138 R N 0.727 121.189 120.500 -0.063 0.000 2.237 138 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 138 R C 2.073 178.309 176.300 -0.106 0.000 1.080 138 R CA 1.097 57.146 56.100 -0.084 0.000 0.995 138 R CB -0.859 29.409 30.300 -0.054 0.000 0.875 138 R HN 0.832 nan 8.270 nan 0.000 0.462 139 A N 0.880 123.650 122.820 -0.084 0.000 1.840 139 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 139 A C 2.366 179.884 177.584 -0.109 0.000 1.198 139 A CA 1.282 53.271 52.037 -0.080 0.000 0.608 139 A CB -0.947 18.021 19.000 -0.054 0.000 0.839 139 A HN 0.439 nan 8.150 nan 0.000 0.443 140 A N 0.156 122.914 122.820 -0.104 0.000 1.915 140 A HA -0.293 4.026 4.320 -0.000 0.000 0.220 140 A C 2.242 179.698 177.584 -0.212 0.000 1.198 140 A CA 2.086 54.053 52.037 -0.117 0.000 0.647 140 A CB -0.651 18.297 19.000 -0.086 0.000 0.825 140 A HN 0.596 nan 8.150 nan 0.000 0.456 141 R N -0.497 119.805 120.500 -0.330 0.000 2.082 141 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 141 R C 2.310 178.337 176.300 -0.455 0.000 1.136 141 R CA 1.782 57.483 56.100 -0.665 0.000 0.935 141 R CB -0.449 29.396 30.300 -0.758 0.000 0.842 141 R HN 0.537 nan 8.270 nan 0.000 0.430 142 K N 0.810 121.047 120.400 -0.272 0.000 2.089 142 K HA -0.253 4.066 4.320 -0.000 0.000 0.210 142 K C 2.282 178.807 176.600 -0.126 0.000 1.048 142 K CA 1.740 57.929 56.287 -0.164 0.000 0.926 142 K CB -0.148 32.288 32.500 -0.106 0.000 0.714 142 K HN 0.342 nan 8.250 nan 0.000 0.448 143 Q N 0.518 120.245 119.800 -0.121 0.000 2.061 143 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 143 Q C 2.291 178.252 176.000 -0.065 0.000 0.984 143 Q CA 1.348 57.105 55.803 -0.076 0.000 0.846 143 Q CB -0.180 28.520 28.738 -0.064 0.000 0.902 143 Q HN 0.329 nan 8.270 nan 0.000 0.421 144 L N 0.065 121.229 121.223 -0.098 0.000 2.046 144 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 144 L C 2.706 179.584 176.870 0.013 0.000 1.077 144 L CA 1.053 55.877 54.840 -0.026 0.000 0.747 144 L CB -0.571 41.488 42.059 -0.001 0.000 0.896 144 L HN 0.212 nan 8.230 nan 0.000 0.432 145 S N 0.150 115.824 115.700 -0.044 0.000 2.353 145 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 145 S C 2.217 176.829 174.600 0.019 0.000 1.035 145 S CA 1.937 60.149 58.200 0.020 0.000 1.025 145 S CB -0.196 62.990 63.200 -0.022 0.000 0.902 145 S HN 0.381 nan 8.310 nan 0.000 0.440 146 R N 0.607 121.104 120.500 -0.007 0.000 2.073 146 R HA 0.003 4.342 4.340 -0.000 0.000 0.234 146 R C 2.403 178.710 176.300 0.011 0.000 1.134 146 R CA 1.511 57.611 56.100 0.001 0.000 0.952 146 R CB -0.857 29.438 30.300 -0.010 0.000 0.850 146 R HN 0.446 nan 8.270 nan 0.000 0.433 147 A N 0.746 123.572 122.820 0.010 0.000 1.940 147 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 147 A C 2.393 179.995 177.584 0.030 0.000 1.176 147 A CA 1.774 53.822 52.037 0.018 0.000 0.631 147 A CB -0.882 18.128 19.000 0.016 0.000 0.814 147 A HN 0.587 nan 8.150 nan 0.000 0.446 148 A N -0.611 122.234 122.820 0.042 0.000 1.877 148 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 148 A C 2.130 179.740 177.584 0.044 0.000 1.186 148 A CA 1.616 53.684 52.037 0.052 0.000 0.620 148 A CB -0.593 18.453 19.000 0.076 0.000 0.822 148 A HN 0.660 nan 8.150 nan 0.000 0.443 149 Q N -0.439 119.384 119.800 0.038 0.000 2.119 149 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 149 Q C 2.099 178.116 176.000 0.028 0.000 0.972 149 Q CA 1.119 56.942 55.803 0.032 0.000 0.847 149 Q CB -0.315 28.439 28.738 0.027 0.000 0.903 149 Q HN 0.654 nan 8.270 nan 0.000 0.433 150 L N -0.108 121.130 121.223 0.025 0.000 2.017 150 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 150 L C 2.176 179.062 176.870 0.028 0.000 1.073 150 L CA 1.265 56.119 54.840 0.023 0.000 0.745 150 L CB -0.627 41.444 42.059 0.019 0.000 0.894 150 L HN 0.323 nan 8.230 nan 0.000 0.432 151 G N -1.622 107.198 108.800 0.033 0.000 3.026 151 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.208 151 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.208 151 G C 0.527 175.454 174.900 0.045 0.000 1.169 151 G CA -0.217 44.907 45.100 0.040 0.000 0.788 151 G HN 0.490 nan 8.290 nan 0.000 0.533 152 Q N -1.475 118.350 119.800 0.041 0.000 2.452 152 Q HA -0.162 4.178 4.340 -0.000 0.000 0.318 152 Q C 0.351 176.385 176.000 0.056 0.000 1.386 152 Q CA 0.248 56.077 55.803 0.043 0.000 0.872 152 Q CB -1.653 27.109 28.738 0.040 0.000 1.151 152 Q HN 0.714 nan 8.270 nan 0.000 0.417 153 A N -0.107 122.746 122.820 0.055 0.000 2.475 153 A HA 0.821 5.141 4.320 -0.000 0.000 0.281 153 A C -1.007 176.609 177.584 0.054 0.000 1.263 153 A CA -0.746 51.329 52.037 0.063 0.000 0.776 153 A CB 1.505 20.538 19.000 0.056 0.000 1.347 153 A HN 0.089 nan 8.150 nan 0.000 0.443 154 Q N 0.514 120.342 119.800 0.046 0.000 2.337 154 Q HA 0.531 4.871 4.340 -0.000 0.000 0.266 154 Q C -0.913 175.091 176.000 0.007 0.000 1.023 154 Q CA -0.270 55.549 55.803 0.028 0.000 0.829 154 Q CB 1.855 30.605 28.738 0.021 0.000 1.306 154 Q HN 0.650 nan 8.270 nan 0.000 0.449 155 S N 2.619 118.332 115.700 0.022 0.000 2.433 155 S HA 0.601 5.071 4.470 -0.000 0.000 0.310 155 S C -1.119 173.376 174.600 -0.175 0.000 1.097 155 S CA -0.579 57.635 58.200 0.024 0.000 1.103 155 S CB 0.240 63.586 63.200 0.242 0.000 0.992 155 S HN 0.441 nan 8.310 nan 0.000 0.469 156 L N 5.552 126.644 121.223 -0.218 0.000 2.349 156 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 156 L C -0.843 175.807 176.870 -0.367 0.000 0.996 156 L CA -0.289 54.337 54.840 -0.357 0.000 0.825 156 L CB 1.650 43.549 42.059 -0.266 0.000 1.243 156 L HN 0.705 nan 8.230 nan 0.000 0.412 157 N N 4.787 123.224 118.700 -0.437 0.000 2.408 157 N HA 0.556 5.296 4.740 -0.000 0.000 0.280 157 N C -1.371 173.938 175.510 -0.336 0.000 1.002 157 N CA -0.293 52.579 53.050 -0.297 0.000 0.907 157 N CB 1.224 39.693 38.487 -0.030 0.000 1.161 157 N HN 0.606 nan 8.380 nan 0.000 0.488 158 I N 3.139 123.437 120.570 -0.453 0.000 2.362 158 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 158 I C 0.065 176.102 176.117 -0.134 0.000 0.994 158 I CA -0.715 60.352 61.300 -0.390 0.000 1.158 158 I CB 1.283 38.819 38.000 -0.773 0.000 1.315 158 I HN 0.322 nan 8.210 nan 0.000 0.451 159 R N 6.867 127.341 120.500 -0.045 0.000 2.369 159 R HA 0.482 4.822 4.340 -0.000 0.000 0.310 159 R C -0.699 175.638 176.300 0.061 0.000 1.141 159 R CA -0.516 55.605 56.100 0.035 0.000 1.116 159 R CB 0.673 30.986 30.300 0.021 0.000 1.135 159 R HN 0.533 nan 8.270 nan 0.000 0.529 160 L N 1.741 123.038 121.223 0.123 0.000 2.436 160 L HA 0.364 4.704 4.340 -0.000 0.000 0.265 160 L C 1.154 178.060 176.870 0.061 0.000 1.168 160 L CA 0.535 55.436 54.840 0.103 0.000 0.815 160 L CB 0.786 42.926 42.059 0.135 0.000 1.109 160 L HN 0.845 nan 8.230 nan 0.000 0.462 161 G N 0.000 108.825 108.800 0.042 0.000 5.446 161 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 161 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 161 G CA 0.000 45.118 45.100 0.031 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925