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 1ofu_1_X 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 0.000 177.312 177.300 0.020 0.000 1.155 43 P CA 0.000 63.108 63.100 0.014 0.000 0.800 43 P CB 0.000 31.707 31.700 0.012 0.000 0.726 44 A N 1.826 124.661 122.820 0.026 0.000 2.584 44 A HA 0.521 4.841 4.320 -0.000 0.000 0.239 44 A C 0.570 178.179 177.584 0.042 0.000 1.043 44 A CA 1.278 53.337 52.037 0.035 0.000 0.756 44 A CB -0.279 18.744 19.000 0.037 0.000 0.963 44 A HN 1.338 nan 8.150 nan 0.000 0.511 45 A N 1.499 124.351 122.820 0.053 0.000 2.410 45 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 45 A C -1.170 176.486 177.584 0.119 0.000 1.077 45 A CA -0.437 51.648 52.037 0.080 0.000 0.610 45 A CB 0.088 19.122 19.000 0.057 0.000 1.371 45 A HN 1.804 nan 8.150 nan 0.000 0.510 46 F N 1.311 121.255 119.950 -0.010 0.000 2.436 46 F HA 0.759 5.286 4.527 0.000 0.000 0.340 46 F C -0.022 175.765 175.800 -0.022 0.000 1.113 46 F CA -0.057 57.932 58.000 -0.018 0.000 1.022 46 F CB 1.770 40.760 39.000 -0.018 0.000 1.128 46 F HN 0.503 nan 8.300 nan 0.000 0.466 47 S N 4.146 119.321 115.700 -0.875 0.000 2.570 47 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 47 S C -1.437 172.557 174.600 -1.009 0.000 1.099 47 S CA -0.843 56.938 58.200 -0.699 0.000 0.913 47 S CB 1.965 64.959 63.200 -0.343 0.000 1.085 47 S HN 0.736 nan 8.310 nan 0.000 0.480 48 E N 1.317 121.162 120.200 -0.593 0.000 2.272 48 E HA 0.601 4.951 4.350 -0.000 0.000 0.269 48 E C -1.866 174.606 176.600 -0.215 0.000 0.877 48 E CA -0.587 55.571 56.400 -0.403 0.000 0.755 48 E CB 1.434 31.011 29.700 -0.205 0.000 1.192 48 E HN 0.557 nan 8.360 nan 0.000 0.422 49 L N 3.029 124.141 121.223 -0.185 0.000 2.356 49 L HA 0.595 4.935 4.340 -0.000 0.000 0.277 49 L C -1.404 175.418 176.870 -0.080 0.000 0.996 49 L CA -0.308 54.461 54.840 -0.119 0.000 0.822 49 L CB 1.795 43.779 42.059 -0.125 0.000 1.256 49 L HN 0.489 nan 8.230 nan 0.000 0.413 50 S N 5.616 121.292 115.700 -0.039 0.000 2.500 50 S HA 0.689 5.159 4.470 -0.000 0.000 0.301 50 S C -0.811 173.794 174.600 0.009 0.000 1.092 50 S CA -0.556 57.639 58.200 -0.009 0.000 1.030 50 S CB 1.801 65.001 63.200 0.001 0.000 1.031 50 S HN 0.503 nan 8.310 nan 0.000 0.483 51 L N 2.384 123.623 121.223 0.027 0.000 2.376 51 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 51 L C -0.539 176.357 176.870 0.044 0.000 0.987 51 L CA -0.385 54.480 54.840 0.041 0.000 0.828 51 L CB 2.052 44.146 42.059 0.058 0.000 1.249 51 L HN 0.555 nan 8.230 nan 0.000 0.409 52 S N 1.470 117.196 115.700 0.043 0.000 2.482 52 S HA 0.956 5.426 4.470 -0.000 0.000 0.303 52 S C 0.103 174.736 174.600 0.055 0.000 1.091 52 S CA -0.312 57.913 58.200 0.041 0.000 1.057 52 S CB 2.066 65.285 63.200 0.032 0.000 1.031 52 S HN 0.983 nan 8.310 nan 0.000 0.485 53 G N 1.404 110.232 108.800 0.047 0.000 2.346 53 G HA2 0.123 4.083 3.960 -0.000 0.000 0.294 53 G HA3 0.123 4.083 3.960 -0.000 0.000 0.294 53 G C -1.715 173.191 174.900 0.010 0.000 1.294 53 G CA -1.270 43.863 45.100 0.056 0.000 0.962 53 G HN 0.518 nan 8.290 nan 0.000 0.508 54 L N 1.912 123.094 121.223 -0.068 0.000 2.593 54 L HA 0.103 4.443 4.340 -0.000 0.000 0.287 54 L C -0.027 176.789 176.870 -0.090 0.000 1.243 54 L CA 0.024 54.752 54.840 -0.187 0.000 0.890 54 L CB 0.046 41.774 42.059 -0.553 0.000 1.134 54 L HN 0.540 nan 8.230 nan 0.000 0.502 55 P HA -0.158 nan 4.420 nan 0.000 0.216 55 P C 1.378 178.676 177.300 -0.003 0.000 1.150 55 P CA 1.759 64.840 63.100 -0.032 0.000 0.843 55 P CB 0.262 31.934 31.700 -0.048 0.000 0.787 56 G N -0.891 107.902 108.800 -0.012 0.000 2.408 56 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 56 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 56 G C 1.433 176.447 174.900 0.190 0.000 1.150 56 G CA 0.645 45.788 45.100 0.071 0.000 0.776 56 G HN 0.389 nan 8.290 nan 0.000 0.542 57 H N -0.643 118.459 119.070 0.053 0.000 2.326 57 H HA -0.089 4.467 4.556 0.000 0.000 0.301 57 H C 2.781 178.150 175.328 0.068 0.000 1.081 57 H CA 0.977 57.059 56.048 0.057 0.000 1.334 57 H CB -0.022 29.765 29.762 0.041 0.000 1.385 57 H HN 0.368 nan 8.280 nan 0.000 0.504 58 C N 0.885 120.299 119.300 0.190 0.000 2.413 58 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 58 C C 2.804 177.875 174.990 0.136 0.000 1.248 58 C CA 0.684 59.779 59.018 0.128 0.000 1.742 58 C CB -1.050 26.740 27.740 0.083 0.000 2.017 58 C HN 0.461 nan 8.230 nan 0.000 0.481 59 L N 0.375 121.677 121.223 0.130 0.000 2.017 59 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 59 L C 2.736 179.826 176.870 0.366 0.000 1.073 59 L CA 1.863 56.812 54.840 0.181 0.000 0.745 59 L CB -1.290 40.833 42.059 0.106 0.000 0.894 59 L HN 0.365 nan 8.230 nan 0.000 0.432 60 T N 0.438 115.165 114.554 0.289 0.000 2.720 60 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 60 T C 1.969 176.772 174.700 0.173 0.000 1.037 60 T CA 1.320 63.557 62.100 0.228 0.000 1.144 60 T CB -0.277 68.685 68.868 0.156 0.000 0.864 60 T HN 0.197 nan 8.240 nan 0.000 0.444 61 L N 0.215 121.526 121.223 0.146 0.000 2.093 61 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 61 L C 2.412 179.358 176.870 0.127 0.000 1.085 61 L CA 0.583 55.486 54.840 0.106 0.000 0.755 61 L CB -0.477 41.630 42.059 0.081 0.000 0.904 61 L HN 0.220 nan 8.230 nan 0.000 0.435 62 L N 0.235 121.566 121.223 0.181 0.000 2.093 62 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 62 L C 2.650 179.675 176.870 0.258 0.000 1.085 62 L CA 1.825 56.790 54.840 0.208 0.000 0.755 62 L CB -0.803 41.402 42.059 0.243 0.000 0.904 62 L HN 0.124 nan 8.230 nan 0.000 0.435 63 A N 1.097 124.115 122.820 0.330 0.000 1.896 63 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 63 A C 0.138 177.790 177.584 0.113 0.000 1.206 63 A CA 2.391 54.571 52.037 0.237 0.000 0.647 63 A CB -2.393 16.661 19.000 0.091 0.000 0.828 63 A HN 0.536 nan 8.150 nan 0.000 0.455 64 P HA -0.154 nan 4.420 nan 0.000 0.218 64 P C 1.440 178.773 177.300 0.054 0.000 1.148 64 P CA 1.131 64.260 63.100 0.047 0.000 0.822 64 P CB -0.222 31.499 31.700 0.035 0.000 0.784 65 I N -0.371 120.242 120.570 0.072 0.000 2.163 65 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 65 I C 2.701 178.867 176.117 0.082 0.000 1.081 65 I CA 1.214 62.550 61.300 0.061 0.000 1.353 65 I CB -1.537 36.495 38.000 0.053 0.000 1.054 65 I HN -0.059 nan 8.210 nan 0.000 0.407 66 L N 0.093 121.393 121.223 0.128 0.000 2.083 66 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 66 L C 2.803 179.743 176.870 0.118 0.000 1.083 66 L CA 1.223 56.157 54.840 0.157 0.000 0.752 66 L CB -0.651 41.561 42.059 0.255 0.000 0.899 66 L HN 0.236 nan 8.230 nan 0.000 0.433 67 R N 0.651 121.200 120.500 0.081 0.000 2.070 67 R HA -0.239 4.101 4.340 -0.000 0.000 0.233 67 R C 2.272 178.598 176.300 0.043 0.000 1.137 67 R CA 1.996 58.122 56.100 0.043 0.000 0.945 67 R CB -0.133 30.172 30.300 0.010 0.000 0.845 67 R HN 0.335 nan 8.270 nan 0.000 0.430 68 E N 0.204 120.426 120.200 0.037 0.000 2.106 68 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 68 E C 2.030 178.648 176.600 0.030 0.000 0.984 68 E CA 1.023 57.436 56.400 0.021 0.000 0.806 68 E CB -0.063 29.643 29.700 0.011 0.000 0.750 68 E HN 0.394 nan 8.360 nan 0.000 0.458 69 L N 0.823 122.086 121.223 0.067 0.000 2.083 69 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 69 L C 2.556 179.535 176.870 0.181 0.000 1.083 69 L CA 1.411 56.322 54.840 0.119 0.000 0.752 69 L CB -0.425 41.730 42.059 0.159 0.000 0.899 69 L HN 0.280 nan 8.230 nan 0.000 0.433 70 S N -1.441 114.349 115.700 0.149 0.000 2.555 70 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 70 S C 1.310 175.973 174.600 0.106 0.000 0.978 70 S CA 0.545 58.843 58.200 0.165 0.000 0.934 70 S CB -0.094 63.183 63.200 0.127 0.000 0.766 70 S HN 0.410 nan 8.310 nan 0.000 0.533 71 E N 0.874 121.099 120.200 0.041 0.000 2.538 71 E HA 0.217 4.567 4.350 -0.000 0.000 0.207 71 E C -0.330 176.229 176.600 -0.069 0.000 1.002 71 E CA -0.152 56.245 56.400 -0.005 0.000 0.952 71 E CB 0.092 29.788 29.700 -0.008 0.000 1.031 71 E HN 0.529 nan 8.360 nan 0.000 0.476 72 E N 1.611 121.716 120.200 -0.158 0.000 2.568 72 E HA -0.116 4.234 4.350 -0.000 0.000 0.262 72 E C 1.056 177.528 176.600 -0.214 0.000 0.961 72 E CA 0.460 56.679 56.400 -0.301 0.000 0.945 72 E CB 0.641 29.852 29.700 -0.816 0.000 0.924 72 E HN 0.267 nan 8.360 nan 0.000 0.467 73 Q N 1.117 120.824 119.800 -0.155 0.000 2.124 73 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 73 Q C 0.394 176.335 176.000 -0.098 0.000 0.977 73 Q CA 0.713 56.455 55.803 -0.101 0.000 0.850 73 Q CB 0.026 28.719 28.738 -0.075 0.000 0.901 73 Q HN 0.438 nan 8.270 nan 0.000 0.429 74 D N 0.683 121.008 120.400 -0.126 0.000 2.502 74 D HA -0.013 4.627 4.640 -0.000 0.000 0.249 74 D C -0.542 175.739 176.300 -0.032 0.000 1.188 74 D CA 0.130 54.090 54.000 -0.068 0.000 0.890 74 D CB 0.625 41.397 40.800 -0.048 0.000 1.140 74 D HN 0.170 nan 8.370 nan 0.000 0.505 75 A N 5.944 128.744 122.820 -0.034 0.000 3.065 75 A HA 0.128 4.448 4.320 -0.000 0.000 0.262 75 A C 0.633 178.173 177.584 -0.073 0.000 1.901 75 A CA 0.145 52.145 52.037 -0.061 0.000 1.475 75 A CB -0.333 18.622 19.000 -0.074 0.000 0.984 75 A HN 0.546 nan 8.150 nan 0.000 0.618 76 R N -1.366 119.140 120.500 0.010 0.000 2.831 76 R HA 0.457 4.797 4.340 -0.000 0.000 0.266 76 R C -1.171 175.149 176.300 0.035 0.000 1.051 76 R CA -0.821 55.269 56.100 -0.017 0.000 0.943 76 R CB 0.969 31.329 30.300 0.099 0.000 1.228 76 R HN 0.594 nan 8.270 nan 0.000 0.467 77 W N 0.947 122.248 121.300 0.000 0.000 2.129 77 W HA 0.317 4.977 4.660 -0.000 0.000 0.349 77 W C -0.092 176.210 176.519 -0.362 0.000 1.279 77 W CA -0.410 56.889 57.345 -0.075 0.000 1.306 77 W CB 0.355 29.778 29.460 -0.062 0.000 1.140 77 W HN 0.151 nan 8.180 nan 0.000 0.613 78 L N 1.998 123.284 121.223 0.105 0.000 2.294 78 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 78 L C -0.461 176.422 176.870 0.023 0.000 1.015 78 L CA -0.087 54.693 54.840 -0.099 0.000 0.831 78 L CB 0.693 42.827 42.059 0.126 0.000 1.217 78 L HN 0.227 nan 8.230 nan 0.000 0.420 79 T N 6.285 120.824 114.554 -0.026 0.000 2.771 79 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 79 T C -0.611 174.119 174.700 0.051 0.000 0.982 79 T CA -0.282 61.810 62.100 -0.013 0.000 0.978 79 T CB 0.940 69.786 68.868 -0.037 0.000 0.930 79 T HN 0.286 nan 8.240 nan 0.000 0.447 80 L N 4.807 126.087 121.223 0.095 0.000 2.287 80 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 80 L C -0.329 176.665 176.870 0.207 0.000 1.022 80 L CA -0.622 54.370 54.840 0.253 0.000 0.814 80 L CB 1.086 43.310 42.059 0.274 0.000 1.217 80 L HN 0.552 nan 8.230 nan 0.000 0.420 81 I N 3.812 124.557 120.570 0.291 0.000 2.330 81 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 81 I C 0.905 177.154 176.117 0.220 0.000 1.001 81 I CA -0.803 60.612 61.300 0.191 0.000 1.193 81 I CB 0.890 38.977 38.000 0.144 0.000 1.345 81 I HN 0.762 nan 8.210 nan 0.000 0.461 82 A N 7.708 130.578 122.820 0.084 0.000 2.261 82 A HA -0.132 4.188 4.320 -0.000 0.000 0.282 82 A C -2.144 175.396 177.584 -0.073 0.000 1.403 82 A CA -0.133 51.911 52.037 0.011 0.000 0.753 82 A CB -1.750 17.272 19.000 0.037 0.000 1.125 82 A HN 0.564 nan 8.150 nan 0.000 0.358 83 P HA 0.394 nan 4.420 nan 0.000 0.276 83 P C -2.384 174.513 177.300 -0.672 0.000 1.261 83 P CA -1.437 61.029 63.100 -1.058 0.000 0.800 83 P CB -0.068 30.718 31.700 -1.523 0.000 1.066 84 P HA 0.004 nan 4.420 nan 0.000 0.270 84 P C 0.728 177.820 177.300 -0.348 0.000 1.223 84 P CA 0.015 62.865 63.100 -0.416 0.000 0.785 84 P CB 0.260 31.737 31.700 -0.371 0.000 0.923 85 A N 2.512 125.197 122.820 -0.226 0.000 2.032 85 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 85 A C 2.180 179.648 177.584 -0.192 0.000 1.165 85 A CA 2.295 54.228 52.037 -0.174 0.000 0.645 85 A CB -1.659 17.269 19.000 -0.121 0.000 0.807 85 A HN 0.680 nan 8.150 nan 0.000 0.453 86 S N -1.060 114.490 115.700 -0.250 0.000 2.447 86 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 86 S C 0.640 174.982 174.600 -0.429 0.000 1.006 86 S CA 0.655 58.677 58.200 -0.296 0.000 0.957 86 S CB -0.383 62.622 63.200 -0.325 0.000 0.773 86 S HN 0.217 nan 8.310 nan 0.000 0.507 87 L N 3.898 124.849 121.223 -0.452 0.000 2.536 87 L HA 0.306 4.646 4.340 -0.000 0.000 0.242 87 L C 0.892 177.715 176.870 -0.078 0.000 1.280 87 L CA 0.033 54.626 54.840 -0.412 0.000 1.221 87 L CB -0.690 41.057 42.059 -0.521 0.000 1.449 87 L HN 0.353 nan 8.230 nan 0.000 0.405 88 T N -4.633 109.949 114.554 0.046 0.000 2.766 88 T HA 0.041 4.391 4.350 -0.000 0.000 0.295 88 T C 1.459 176.323 174.700 0.274 0.000 1.024 88 T CA -0.124 62.056 62.100 0.134 0.000 1.018 88 T CB 0.527 69.462 68.868 0.112 0.000 1.002 88 T HN 0.456 nan 8.240 nan 0.000 0.532 89 H N -0.429 118.680 119.070 0.065 0.000 2.421 89 H HA -0.086 4.470 4.556 0.000 0.000 0.298 89 H C 2.236 177.617 175.328 0.087 0.000 1.087 89 H CA 1.492 57.581 56.048 0.069 0.000 1.330 89 H CB 0.193 29.975 29.762 0.034 0.000 1.388 89 H HN 0.749 nan 8.280 nan 0.000 0.526 90 E N 0.737 121.069 120.200 0.220 0.000 2.051 90 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 90 E C 2.075 178.760 176.600 0.143 0.000 0.991 90 E CA 1.137 57.623 56.400 0.143 0.000 0.799 90 E CB -0.387 29.381 29.700 0.114 0.000 0.748 90 E HN 0.469 nan 8.360 nan 0.000 0.449 91 W N 0.389 121.707 121.300 0.031 0.000 2.363 91 W HA -0.121 4.539 4.660 -0.000 0.000 0.296 91 W C 1.622 178.153 176.519 0.021 0.000 1.212 91 W CA 1.520 58.877 57.345 0.020 0.000 1.260 91 W CB -0.143 29.322 29.460 0.009 0.000 1.131 91 W HN 0.110 nan 8.180 nan 0.000 0.530 92 L N 0.154 121.542 121.223 0.275 0.000 2.093 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 92 L C 2.585 179.412 176.870 -0.072 0.000 1.085 92 L CA 1.329 56.236 54.840 0.112 0.000 0.755 92 L CB -0.717 41.449 42.059 0.178 0.000 0.904 92 L HN -0.105 nan 8.230 nan 0.000 0.435 93 R N -0.408 120.071 120.500 -0.035 0.000 2.062 93 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 93 R C 2.389 178.621 176.300 -0.113 0.000 1.128 93 R CA 1.050 57.121 56.100 -0.049 0.000 0.960 93 R CB -0.278 30.020 30.300 -0.003 0.000 0.855 93 R HN 0.147 nan 8.270 nan 0.000 0.432 94 R N 0.443 120.851 120.500 -0.152 0.000 2.241 94 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 94 R C 1.630 177.742 176.300 -0.314 0.000 1.101 94 R CA 1.128 57.111 56.100 -0.195 0.000 0.995 94 R CB -0.029 30.162 30.300 -0.183 0.000 0.870 94 R HN 0.222 nan 8.270 nan 0.000 0.463 95 A N -0.494 122.044 122.820 -0.469 0.000 2.206 95 A HA 0.171 4.491 4.320 -0.000 0.000 0.211 95 A C 1.389 178.812 177.584 -0.269 0.000 1.158 95 A CA 0.790 52.497 52.037 -0.551 0.000 0.761 95 A CB -0.151 18.288 19.000 -0.936 0.000 0.801 95 A HN 0.497 nan 8.150 nan 0.000 0.473 96 G N -1.120 107.574 108.800 -0.177 0.000 2.159 96 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 96 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 96 G C 0.146 175.013 174.900 -0.055 0.000 0.977 96 G CA 0.208 45.250 45.100 -0.097 0.000 0.652 96 G HN 0.463 nan 8.290 nan 0.000 0.531 97 L N 0.071 121.265 121.223 -0.049 0.000 2.467 97 L HA 0.173 4.513 4.340 -0.000 0.000 0.270 97 L C 1.106 177.986 176.870 0.017 0.000 1.205 97 L CA -0.188 54.655 54.840 0.005 0.000 0.828 97 L CB 0.326 42.406 42.059 0.035 0.000 1.101 97 L HN 0.337 nan 8.230 nan 0.000 0.479 98 N N 1.382 120.106 118.700 0.040 0.000 2.416 98 N HA -0.010 4.730 4.740 -0.000 0.000 0.271 98 N C 1.079 176.628 175.510 0.066 0.000 1.245 98 N CA -0.538 52.540 53.050 0.046 0.000 0.940 98 N CB 0.519 39.038 38.487 0.054 0.000 1.175 98 N HN 0.455 nan 8.380 nan 0.000 0.483 99 R N 2.142 122.672 120.500 0.049 0.000 2.159 99 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 99 R C 0.287 176.645 176.300 0.098 0.000 1.131 99 R CA 1.047 57.179 56.100 0.054 0.000 0.982 99 R CB -0.076 30.246 30.300 0.037 0.000 0.868 99 R HN 0.723 nan 8.270 nan 0.000 0.453 100 E N 0.383 120.648 120.200 0.109 0.000 2.465 100 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 100 E C 0.701 177.437 176.600 0.227 0.000 1.053 100 E CA 0.155 56.646 56.400 0.151 0.000 0.869 100 E CB 0.394 30.141 29.700 0.079 0.000 0.977 100 E HN 0.318 nan 8.360 nan 0.000 0.483 101 R N 0.220 120.874 120.500 0.257 0.000 2.616 101 R HA 0.405 4.745 4.340 -0.000 0.000 0.427 101 R C 0.083 176.688 176.300 0.509 0.000 1.030 101 R CA -0.004 56.287 56.100 0.318 0.000 1.133 101 R CB 1.091 31.478 30.300 0.144 0.000 1.444 101 R HN -0.028 nan 8.270 nan 0.000 0.578 102 I N 1.323 122.146 120.570 0.422 0.000 2.545 102 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 102 I C -1.180 174.906 176.117 -0.052 0.000 1.040 102 I CA -1.266 60.158 61.300 0.208 0.000 1.068 102 I CB 2.305 40.369 38.000 0.106 0.000 1.251 102 I HN -0.186 nan 8.210 nan 0.000 0.424 103 L N 6.334 127.435 121.223 -0.203 0.000 2.341 103 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 103 L C -0.862 175.896 176.870 -0.187 0.000 1.005 103 L CA -0.390 54.212 54.840 -0.396 0.000 0.818 103 L CB 1.810 43.446 42.059 -0.704 0.000 1.259 103 L HN 0.433 nan 8.230 nan 0.000 0.418 104 L N 5.372 126.502 121.223 -0.155 0.000 2.342 104 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 104 L C -1.464 175.382 176.870 -0.041 0.000 0.997 104 L CA -0.414 54.385 54.840 -0.068 0.000 0.838 104 L CB 0.921 42.933 42.059 -0.078 0.000 1.224 104 L HN 0.504 nan 8.230 nan 0.000 0.416 105 L N 4.631 125.839 121.223 -0.024 0.000 2.322 105 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 105 L C -0.246 176.626 176.870 0.003 0.000 1.014 105 L CA -0.783 54.046 54.840 -0.018 0.000 0.815 105 L CB 1.674 43.717 42.059 -0.028 0.000 1.247 105 L HN 0.556 nan 8.230 nan 0.000 0.421 106 Q N 2.049 121.848 119.800 -0.002 0.000 2.199 106 Q HA 0.835 5.175 4.340 -0.000 0.000 0.232 106 Q C -0.601 175.398 176.000 -0.001 0.000 0.969 106 Q CA -0.569 55.231 55.803 -0.005 0.000 0.925 106 Q CB 2.404 31.133 28.738 -0.014 0.000 1.198 106 Q HN 0.757 nan 8.270 nan 0.000 0.494 107 A N 0.268 123.087 122.820 -0.002 0.000 2.566 107 A HA 0.313 4.633 4.320 -0.000 0.000 0.297 107 A C 0.458 178.040 177.584 -0.002 0.000 1.059 107 A CA -0.479 51.559 52.037 0.002 0.000 0.691 107 A CB 0.960 19.968 19.000 0.015 0.000 1.282 107 A HN 0.692 nan 8.150 nan 0.000 0.401 108 K N 0.793 121.191 120.400 -0.004 0.000 2.103 108 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 108 K C 0.195 176.793 176.600 -0.004 0.000 1.048 108 K CA 1.957 58.240 56.287 -0.006 0.000 0.930 108 K CB -0.224 32.272 32.500 -0.006 0.000 0.716 108 K HN 0.794 nan 8.250 nan 0.000 0.444 109 D N -1.683 118.719 120.400 0.003 0.000 2.692 109 D HA 0.072 4.712 4.640 -0.000 0.000 0.303 109 D C -0.242 176.068 176.300 0.016 0.000 1.278 109 D CA -0.741 53.264 54.000 0.007 0.000 0.852 109 D CB 0.222 41.024 40.800 0.004 0.000 1.375 109 D HN -0.202 nan 8.370 nan 0.000 0.453 110 N N -0.094 118.618 118.700 0.020 0.000 2.094 110 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 110 N C 1.783 177.307 175.510 0.022 0.000 1.023 110 N CA 2.581 55.648 53.050 0.029 0.000 0.857 110 N CB -0.663 37.841 38.487 0.028 0.000 1.013 110 N HN 0.570 nan 8.380 nan 0.000 0.426 111 A N 0.535 123.363 122.820 0.013 0.000 1.883 111 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 111 A C 2.310 179.900 177.584 0.010 0.000 1.186 111 A CA 2.160 54.202 52.037 0.008 0.000 0.624 111 A CB -1.058 17.944 19.000 0.004 0.000 0.822 111 A HN 0.343 nan 8.150 nan 0.000 0.444 112 A N -0.357 122.470 122.820 0.011 0.000 1.898 112 A HA 0.220 4.540 4.320 -0.000 0.000 0.216 112 A C 2.517 180.112 177.584 0.018 0.000 1.181 112 A CA 1.980 54.023 52.037 0.011 0.000 0.620 112 A CB -1.042 17.963 19.000 0.008 0.000 0.819 112 A HN 1.095 nan 8.150 nan 0.000 0.442 113 A N -0.324 122.513 122.820 0.028 0.000 1.933 113 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 113 A C 2.199 179.809 177.584 0.044 0.000 1.175 113 A CA 1.496 53.560 52.037 0.045 0.000 0.628 113 A CB -0.582 18.457 19.000 0.065 0.000 0.814 113 A HN 0.537 nan 8.150 nan 0.000 0.444 114 L N -0.766 120.477 121.223 0.033 0.000 2.017 114 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 114 L C 2.901 179.780 176.870 0.016 0.000 1.073 114 L CA 1.651 56.504 54.840 0.023 0.000 0.745 114 L CB -0.580 41.484 42.059 0.008 0.000 0.894 114 L HN 0.431 nan 8.230 nan 0.000 0.432 115 A N -0.224 122.602 122.820 0.011 0.000 1.902 115 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 115 A C 2.231 179.822 177.584 0.012 0.000 1.181 115 A CA 1.693 53.735 52.037 0.008 0.000 0.623 115 A CB -0.786 18.218 19.000 0.005 0.000 0.818 115 A HN 0.535 nan 8.150 nan 0.000 0.443 116 L N -0.489 120.744 121.223 0.017 0.000 2.141 116 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 116 L C 2.582 179.466 176.870 0.022 0.000 1.094 116 L CA 1.477 56.327 54.840 0.017 0.000 0.763 116 L CB -0.198 41.871 42.059 0.018 0.000 0.908 116 L HN 0.385 nan 8.230 nan 0.000 0.437 117 S N -0.943 114.776 115.700 0.032 0.000 2.355 117 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 117 S C 1.977 176.595 174.600 0.031 0.000 1.031 117 S CA 1.476 59.699 58.200 0.038 0.000 0.993 117 S CB -0.466 62.764 63.200 0.051 0.000 0.859 117 S HN 0.569 nan 8.310 nan 0.000 0.453 118 C N 1.319 120.633 119.300 0.023 0.000 2.425 118 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 118 C C 2.768 177.768 174.990 0.017 0.000 1.280 118 C CA 0.763 59.792 59.018 0.017 0.000 1.744 118 C CB -1.118 26.626 27.740 0.006 0.000 1.989 118 C HN 0.582 nan 8.230 nan 0.000 0.491 119 E N 1.423 121.632 120.200 0.015 0.000 2.072 119 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 119 E C 2.179 178.790 176.600 0.019 0.000 0.985 119 E CA 1.674 58.083 56.400 0.015 0.000 0.801 119 E CB -0.400 29.306 29.700 0.011 0.000 0.750 119 E HN 0.500 nan 8.360 nan 0.000 0.452 120 A N 0.412 123.243 122.820 0.018 0.000 1.902 120 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 120 A C 2.330 179.931 177.584 0.029 0.000 1.181 120 A CA 1.506 53.555 52.037 0.019 0.000 0.623 120 A CB -0.807 18.201 19.000 0.012 0.000 0.818 120 A HN 0.327 nan 8.150 nan 0.000 0.443 121 L N -1.300 119.941 121.223 0.030 0.000 2.017 121 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 121 L C 2.802 179.693 176.870 0.035 0.000 1.073 121 L CA 1.830 56.691 54.840 0.035 0.000 0.745 121 L CB -0.439 41.643 42.059 0.039 0.000 0.894 121 L HN 0.415 nan 8.230 nan 0.000 0.432 122 R N -0.050 120.467 120.500 0.029 0.000 2.091 122 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 122 R C 2.186 178.504 176.300 0.030 0.000 1.136 122 R CA 1.360 57.476 56.100 0.026 0.000 0.959 122 R CB -0.169 30.143 30.300 0.020 0.000 0.856 122 R HN 0.161 nan 8.270 nan 0.000 0.437 123 L N -0.049 121.194 121.223 0.033 0.000 2.265 123 L HA 0.017 4.357 4.340 -0.000 0.000 0.215 123 L C 1.587 178.486 176.870 0.048 0.000 1.117 123 L CA 1.922 56.786 54.840 0.040 0.000 0.782 123 L CB -0.714 41.371 42.059 0.044 0.000 0.914 123 L HN 0.574 nan 8.230 nan 0.000 0.441 124 G N -1.003 107.827 108.800 0.050 0.000 2.168 124 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.257 124 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.257 124 G C 1.299 176.242 174.900 0.071 0.000 0.997 124 G CA 0.723 45.855 45.100 0.054 0.000 0.708 124 G HN 0.333 nan 8.290 nan 0.000 0.520 125 R N -0.115 120.444 120.500 0.098 0.000 2.317 125 R HA 0.362 4.702 4.340 -0.000 0.000 0.208 125 R C 0.545 176.963 176.300 0.195 0.000 0.914 125 R CA 0.926 57.119 56.100 0.155 0.000 1.060 125 R CB 0.325 30.759 30.300 0.223 0.000 1.015 125 R HN 0.338 nan 8.270 nan 0.000 0.498 126 S N -0.765 115.007 115.700 0.119 0.000 2.513 126 S HA 0.152 4.622 4.470 -0.000 0.000 0.299 126 S C 0.297 174.895 174.600 -0.003 0.000 1.087 126 S CA -0.870 57.358 58.200 0.047 0.000 1.012 126 S CB 1.286 64.493 63.200 0.012 0.000 1.044 126 S HN 0.381 nan 8.310 nan 0.000 0.485 127 H N 0.647 119.770 119.070 0.087 0.000 2.470 127 H HA 0.127 4.683 4.556 0.000 0.000 0.289 127 H C -0.297 175.059 175.328 0.046 0.000 1.033 127 H CA 0.467 56.545 56.048 0.050 0.000 1.331 127 H CB 0.019 29.801 29.762 0.033 0.000 1.414 127 H HN 0.434 nan 8.280 nan 0.000 0.545 128 T N 1.717 116.158 114.554 -0.187 0.000 2.952 128 T HA 0.434 4.784 4.350 -0.000 0.000 0.305 128 T C -0.982 173.667 174.700 -0.084 0.000 1.064 128 T CA -0.692 61.387 62.100 -0.034 0.000 1.008 128 T CB 2.989 71.918 68.868 0.101 0.000 1.078 128 T HN 0.017 nan 8.240 nan 0.000 0.459 129 V N 3.146 123.044 119.914 -0.026 0.000 2.376 129 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 129 V C -0.229 175.848 176.094 -0.028 0.000 1.015 129 V CA -0.725 61.567 62.300 -0.012 0.000 0.834 129 V CB 1.591 33.422 31.823 0.013 0.000 1.001 129 V HN 0.774 nan 8.190 nan 0.000 0.428 130 V N 4.555 124.445 119.914 -0.039 0.000 2.407 130 V HA 0.521 4.641 4.120 -0.000 0.000 0.278 130 V C 0.362 176.362 176.094 -0.157 0.000 1.037 130 V CA -0.008 62.183 62.300 -0.181 0.000 0.900 130 V CB 1.599 33.267 31.823 -0.258 0.000 0.983 130 V HN 0.909 nan 8.190 nan 0.000 0.459 131 S N 3.672 119.220 115.700 -0.254 0.000 2.648 131 S HA 0.607 5.077 4.470 -0.000 0.000 0.305 131 S C -0.862 173.604 174.600 -0.223 0.000 1.094 131 S CA -0.638 57.536 58.200 -0.043 0.000 0.983 131 S CB 1.793 65.017 63.200 0.040 0.000 1.101 131 S HN 0.792 nan 8.310 nan 0.000 0.514 132 W N 2.131 123.445 121.300 0.024 0.000 1.809 132 W HA 0.393 5.053 4.660 -0.000 0.000 0.298 132 W C -1.686 174.844 176.519 0.018 0.000 0.905 132 W CA -0.349 57.004 57.345 0.013 0.000 1.872 132 W CB 0.249 29.704 29.460 -0.009 0.000 2.092 132 W HN 0.307 nan 8.180 nan 0.000 0.403 133 L N 2.453 123.769 121.223 0.154 0.000 2.296 133 L HA 0.454 4.794 4.340 -0.000 0.000 0.286 133 L C 0.042 176.965 176.870 0.088 0.000 1.023 133 L CA -0.261 54.648 54.840 0.114 0.000 0.812 133 L CB 1.539 43.651 42.059 0.089 0.000 1.223 133 L HN 0.177 nan 8.230 nan 0.000 0.421 134 E N 3.791 124.036 120.200 0.075 0.000 2.311 134 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 134 E C -2.869 173.756 176.600 0.041 0.000 0.905 134 E CA -1.632 54.802 56.400 0.057 0.000 0.778 134 E CB 1.735 31.471 29.700 0.060 0.000 1.240 134 E HN 0.268 nan 8.360 nan 0.000 0.410 135 P HA 0.327 nan 4.420 nan 0.000 0.276 135 P C -1.111 176.202 177.300 0.022 0.000 1.261 135 P CA -0.680 62.436 63.100 0.026 0.000 0.800 135 P CB 0.994 32.703 31.700 0.016 0.000 1.066 136 L N 0.846 122.079 121.223 0.016 0.000 2.441 136 L HA 0.302 4.642 4.340 -0.000 0.000 0.270 136 L C 0.199 177.053 176.870 -0.026 0.000 0.973 136 L CA -0.293 54.544 54.840 -0.004 0.000 0.842 136 L CB 1.348 43.415 42.059 0.013 0.000 1.239 136 L HN 0.628 nan 8.230 nan 0.000 0.406 137 S N 3.905 119.581 115.700 -0.041 0.000 2.614 137 S HA 0.324 4.794 4.470 -0.000 0.000 0.265 137 S C 1.230 175.785 174.600 -0.074 0.000 1.303 137 S CA -0.086 58.087 58.200 -0.045 0.000 1.000 137 S CB 0.965 64.142 63.200 -0.038 0.000 0.935 137 S HN 0.784 nan 8.310 nan 0.000 0.551 138 R N 0.657 121.121 120.500 -0.060 0.000 2.081 138 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 138 R C 2.362 178.605 176.300 -0.094 0.000 1.131 138 R CA 1.519 57.576 56.100 -0.073 0.000 0.960 138 R CB -1.082 29.191 30.300 -0.044 0.000 0.856 138 R HN 0.859 nan 8.270 nan 0.000 0.436 139 A N 0.465 123.241 122.820 -0.073 0.000 1.972 139 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 139 A C 2.280 179.804 177.584 -0.099 0.000 1.169 139 A CA 1.530 53.524 52.037 -0.073 0.000 0.635 139 A CB -0.583 18.387 19.000 -0.050 0.000 0.810 139 A HN 0.540 nan 8.150 nan 0.000 0.446 140 A N -0.048 122.705 122.820 -0.111 0.000 1.873 140 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 140 A C 2.237 179.677 177.584 -0.240 0.000 1.186 140 A CA 1.409 53.366 52.037 -0.133 0.000 0.616 140 A CB -0.447 18.490 19.000 -0.105 0.000 0.823 140 A HN 0.528 nan 8.150 nan 0.000 0.442 141 R N -0.790 119.501 120.500 -0.349 0.000 2.120 141 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 141 R C 2.229 178.256 176.300 -0.455 0.000 1.123 141 R CA 1.542 57.230 56.100 -0.686 0.000 0.975 141 R CB -0.189 29.684 30.300 -0.711 0.000 0.866 141 R HN 0.419 nan 8.270 nan 0.000 0.446 142 K N 1.246 121.500 120.400 -0.244 0.000 2.025 142 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 142 K C 1.994 178.526 176.600 -0.113 0.000 1.049 142 K CA 1.561 57.763 56.287 -0.141 0.000 0.933 142 K CB 0.019 32.464 32.500 -0.091 0.000 0.714 142 K HN 0.148 nan 8.250 nan 0.000 0.438 143 Q N -0.048 119.685 119.800 -0.112 0.000 2.061 143 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 143 Q C 2.160 178.120 176.000 -0.066 0.000 0.984 143 Q CA 1.762 57.520 55.803 -0.074 0.000 0.846 143 Q CB -0.213 28.486 28.738 -0.065 0.000 0.902 143 Q HN 0.276 nan 8.270 nan 0.000 0.421 144 L N 0.617 121.773 121.223 -0.112 0.000 2.046 144 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 144 L C 2.657 179.534 176.870 0.011 0.000 1.077 144 L CA 1.454 56.262 54.840 -0.053 0.000 0.747 144 L CB -0.593 41.409 42.059 -0.095 0.000 0.896 144 L HN 0.309 nan 8.230 nan 0.000 0.432 145 S N -0.474 115.213 115.700 -0.022 0.000 2.423 145 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 145 S C 2.020 176.639 174.600 0.032 0.000 1.014 145 S CA 0.935 59.169 58.200 0.056 0.000 0.965 145 S CB -0.382 62.850 63.200 0.054 0.000 0.785 145 S HN 0.384 nan 8.310 nan 0.000 0.495 146 R N 1.492 121.994 120.500 0.002 0.000 2.073 146 R HA 0.139 4.479 4.340 -0.000 0.000 0.229 146 R C 2.440 178.748 176.300 0.014 0.000 1.120 146 R CA 1.075 57.179 56.100 0.005 0.000 0.967 146 R CB -0.707 29.588 30.300 -0.007 0.000 0.862 146 R HN 0.465 nan 8.270 nan 0.000 0.436 147 A N 0.857 123.686 122.820 0.014 0.000 1.933 147 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 147 A C 2.348 179.952 177.584 0.033 0.000 1.175 147 A CA 1.559 53.609 52.037 0.021 0.000 0.628 147 A CB -0.758 18.253 19.000 0.019 0.000 0.814 147 A HN 0.530 nan 8.150 nan 0.000 0.444 148 A N -0.460 122.387 122.820 0.046 0.000 1.883 148 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 148 A C 2.137 179.747 177.584 0.044 0.000 1.186 148 A CA 1.767 53.837 52.037 0.054 0.000 0.624 148 A CB -0.683 18.363 19.000 0.076 0.000 0.822 148 A HN 0.655 nan 8.150 nan 0.000 0.444 149 Q N -0.484 119.339 119.800 0.039 0.000 2.084 149 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 149 Q C 2.143 178.159 176.000 0.027 0.000 0.978 149 Q CA 1.452 57.273 55.803 0.031 0.000 0.844 149 Q CB -0.367 28.387 28.738 0.026 0.000 0.898 149 Q HN 0.669 nan 8.270 nan 0.000 0.426 150 L N -0.293 120.945 121.223 0.024 0.000 2.042 150 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 150 L C 2.130 179.015 176.870 0.025 0.000 1.076 150 L CA 1.193 56.046 54.840 0.022 0.000 0.749 150 L CB -0.501 41.569 42.059 0.019 0.000 0.893 150 L HN 0.336 nan 8.230 nan 0.000 0.432 151 G N -1.942 106.876 108.800 0.030 0.000 3.042 151 G HA2 0.020 3.980 3.960 -0.000 0.000 0.212 151 G HA3 0.020 3.980 3.960 -0.000 0.000 0.212 151 G C 0.538 175.461 174.900 0.038 0.000 1.166 151 G CA -0.240 44.881 45.100 0.035 0.000 0.767 151 G HN 0.469 nan 8.290 nan 0.000 0.546 152 Q N -1.297 118.524 119.800 0.036 0.000 2.451 152 Q HA -0.182 4.158 4.340 -0.000 0.000 0.305 152 Q C 0.341 176.369 176.000 0.047 0.000 1.345 152 Q CA 0.190 56.015 55.803 0.036 0.000 0.854 152 Q CB -1.732 27.025 28.738 0.032 0.000 1.162 152 Q HN 0.680 nan 8.270 nan 0.000 0.440 153 A N -0.033 122.817 122.820 0.050 0.000 2.483 153 A HA 0.772 5.092 4.320 -0.000 0.000 0.286 153 A C -0.916 176.702 177.584 0.057 0.000 1.207 153 A CA -0.779 51.294 52.037 0.060 0.000 0.764 153 A CB 1.450 20.483 19.000 0.056 0.000 1.341 153 A HN 0.096 nan 8.150 nan 0.000 0.428 154 Q N 0.747 120.583 119.800 0.060 0.000 2.293 154 Q HA 0.495 4.835 4.340 -0.000 0.000 0.261 154 Q C -0.669 175.349 176.000 0.031 0.000 0.960 154 Q CA -0.185 55.644 55.803 0.043 0.000 0.882 154 Q CB 1.719 30.481 28.738 0.040 0.000 1.275 154 Q HN 0.641 nan 8.270 nan 0.000 0.445 155 S N 2.933 118.656 115.700 0.038 0.000 2.429 155 S HA 0.592 5.062 4.470 -0.000 0.000 0.302 155 S C -1.066 173.489 174.600 -0.075 0.000 1.115 155 S CA -0.624 57.610 58.200 0.058 0.000 1.095 155 S CB 0.250 63.580 63.200 0.217 0.000 0.987 155 S HN 0.439 nan 8.310 nan 0.000 0.474 156 L N 5.510 126.657 121.223 -0.128 0.000 2.372 156 L HA 0.650 4.990 4.340 -0.000 0.000 0.274 156 L C -0.855 175.842 176.870 -0.288 0.000 0.988 156 L CA -0.300 54.376 54.840 -0.274 0.000 0.833 156 L CB 1.587 43.512 42.059 -0.223 0.000 1.236 156 L HN 0.722 nan 8.230 nan 0.000 0.410 157 N N 4.622 123.121 118.700 -0.335 0.000 2.430 157 N HA 0.609 5.349 4.740 -0.000 0.000 0.292 157 N C -1.302 174.021 175.510 -0.312 0.000 1.051 157 N CA -0.291 52.631 53.050 -0.214 0.000 0.917 157 N CB 1.225 39.768 38.487 0.094 0.000 1.164 157 N HN 0.616 nan 8.380 nan 0.000 0.484 158 I N 2.722 123.024 120.570 -0.447 0.000 2.406 158 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 158 I C -0.131 175.885 176.117 -0.169 0.000 0.999 158 I CA -0.769 60.280 61.300 -0.418 0.000 1.124 158 I CB 1.604 39.123 38.000 -0.803 0.000 1.289 158 I HN 0.323 nan 8.210 nan 0.000 0.441 159 R N 6.345 126.819 120.500 -0.044 0.000 2.288 159 R HA 0.453 4.793 4.340 -0.000 0.000 0.326 159 R C 0.245 176.586 176.300 0.068 0.000 0.959 159 R CA -0.445 55.680 56.100 0.042 0.000 0.834 159 R CB 1.409 31.727 30.300 0.029 0.000 1.157 159 R HN 0.653 nan 8.270 nan 0.000 0.470 160 L N 1.466 122.759 121.223 0.117 0.000 2.607 160 L HA 0.361 4.701 4.340 -0.000 0.000 0.228 160 L C 0.830 177.734 176.870 0.057 0.000 1.123 160 L CA -0.072 54.825 54.840 0.095 0.000 0.890 160 L CB 0.488 42.616 42.059 0.116 0.000 1.103 160 L HN 0.802 nan 8.230 nan 0.000 0.468 161 G N 0.000 108.831 108.800 0.052 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 nan 45.100 nan 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925