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 2qdn_1_B DATA FIRST_RESID 51 DATA SEQUENCE ScMVKFELSS SKWHMTSPKP HcVNTTSDGK LKILQSGTYL IYGQVIPVDK DATA SEQUENCE KYIKDNAPFV VQIYKKNDVL QTLMNDFQIL PIGGVYELHA GDNIYLKFNS DATA SEQUENCE KDHIQKTNTY WGIILMPDLP FIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.684 174.600 0.140 0.000 1.055 51 S CA 0.000 58.270 58.200 0.116 0.000 1.107 51 S CB 0.000 63.244 63.200 0.073 0.000 0.593 52 c N 7.588 126.241 118.600 0.088 0.000 2.620 52 c HA 0.832 5.400 4.570 -0.002 0.000 0.356 52 c C -0.762 173.370 174.090 0.069 0.000 1.082 52 c CA -0.228 56.116 56.329 0.026 0.000 1.293 52 c CB 0.229 42.632 42.510 -0.177 0.000 1.836 52 c HN 0.981 nan 8.230 nan 0.000 0.453 53 M N 6.925 126.585 119.600 0.101 0.000 2.371 53 M HA 0.758 5.237 4.480 -0.002 0.000 0.287 53 M C -1.420 175.004 176.300 0.207 0.000 1.149 53 M CA -0.363 55.041 55.300 0.173 0.000 0.929 53 M CB 1.943 34.633 32.600 0.150 0.000 1.683 53 M HN 0.628 nan 8.290 nan 0.000 0.470 54 V N 0.940 121.039 119.914 0.308 0.000 2.962 54 V HA 0.774 4.893 4.120 -0.002 0.000 0.313 54 V C -1.468 175.000 176.094 0.623 0.000 1.099 54 V CA -0.731 61.813 62.300 0.405 0.000 0.971 54 V CB 2.080 34.038 31.823 0.226 0.000 1.028 54 V HN 0.974 nan 8.190 nan 0.000 0.430 55 K N 2.802 123.590 120.400 0.646 0.000 2.601 55 K HA 0.474 4.793 4.320 -0.002 0.000 0.249 55 K C -2.133 174.545 176.600 0.130 0.000 0.966 55 K CA -0.545 55.988 56.287 0.410 0.000 0.827 55 K CB 1.958 34.631 32.500 0.288 0.000 1.178 55 K HN 0.769 nan 8.250 nan 0.000 0.437 56 F N 3.990 123.515 119.950 -0.708 0.000 2.424 56 F HA 0.242 4.768 4.527 -0.002 0.000 0.356 56 F C 0.006 175.309 175.800 -0.828 0.000 1.110 56 F CA -0.270 56.916 58.000 -1.358 0.000 1.161 56 F CB 0.825 38.344 39.000 -2.468 0.000 1.115 56 F HN 0.388 nan 8.300 nan 0.000 0.507 57 E N 7.249 126.842 120.200 -1.011 0.000 2.081 57 E HA 0.056 4.405 4.350 -0.002 0.000 0.281 57 E C 0.754 176.764 176.600 -0.984 0.000 0.986 57 E CA -0.262 55.705 56.400 -0.721 0.000 0.796 57 E CB 1.637 31.080 29.700 -0.430 0.000 1.085 57 E HN 0.753 nan 8.360 nan 0.000 0.398 58 L N 3.983 124.815 121.223 -0.652 0.000 2.131 58 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 58 L C 2.075 178.797 176.870 -0.248 0.000 1.092 58 L CA 1.902 56.508 54.840 -0.390 0.000 0.759 58 L CB -0.570 41.488 42.059 -0.002 0.000 0.903 58 L HN 0.476 nan 8.230 nan 0.000 0.435 59 S N -1.521 114.056 115.700 -0.204 0.000 2.387 59 S HA -0.201 4.268 4.470 -0.002 0.000 0.230 59 S C 1.841 176.354 174.600 -0.144 0.000 1.035 59 S CA 1.476 59.598 58.200 -0.131 0.000 1.014 59 S CB -0.904 62.236 63.200 -0.100 0.000 0.836 59 S HN 0.663 nan 8.310 nan 0.000 0.466 60 S N -0.566 115.000 115.700 -0.223 0.000 2.520 60 S HA 0.344 4.813 4.470 -0.002 0.000 0.219 60 S C 0.682 175.151 174.600 -0.218 0.000 1.028 60 S CA 0.280 58.375 58.200 -0.175 0.000 0.921 60 S CB -0.124 62.992 63.200 -0.139 0.000 0.844 60 S HN 0.479 nan 8.310 nan 0.000 0.495 61 S N 1.397 116.840 115.700 -0.428 0.000 3.641 61 S HA -0.094 4.375 4.470 -0.002 0.000 0.346 61 S C -0.390 174.002 174.600 -0.347 0.000 1.074 61 S CA 0.670 58.597 58.200 -0.456 0.000 1.026 61 S CB -1.259 61.965 63.200 0.040 0.000 0.908 61 S HN 0.568 nan 8.310 nan 0.000 0.479 62 K N -0.114 119.976 120.400 -0.517 0.000 2.207 62 K HA 0.472 4.791 4.320 -0.002 0.000 0.255 62 K C -0.384 176.074 176.600 -0.237 0.000 0.941 62 K CA -0.394 55.764 56.287 -0.216 0.000 0.825 62 K CB 1.019 33.429 32.500 -0.148 0.000 1.119 62 K HN 0.277 nan 8.250 nan 0.000 0.430 63 W N 1.563 122.887 121.300 0.042 0.000 2.361 63 W HA 0.205 4.865 4.660 -0.000 0.000 0.309 63 W C 0.221 176.739 176.519 -0.002 0.000 1.122 63 W CA -0.299 57.126 57.345 0.132 0.000 1.208 63 W CB 0.760 30.317 29.460 0.161 0.000 1.246 63 W HN 0.459 nan 8.180 nan 0.000 0.490 64 H N 3.283 122.500 119.070 0.246 0.000 2.467 64 H HA 0.581 5.136 4.556 -0.002 0.000 0.326 64 H C 0.100 175.546 175.328 0.198 0.000 1.094 64 H CA -0.294 55.847 56.048 0.155 0.000 1.253 64 H CB 0.917 30.718 29.762 0.065 0.000 1.439 64 H HN 0.192 nan 8.280 nan 0.000 0.479 65 M N 0.707 120.431 119.600 0.207 0.000 2.501 65 M HA 0.205 4.684 4.480 -0.002 0.000 0.293 65 M C 0.784 177.152 176.300 0.112 0.000 1.192 65 M CA -0.763 54.631 55.300 0.157 0.000 0.886 65 M CB 2.484 35.147 32.600 0.104 0.000 1.710 65 M HN 0.686 nan 8.290 nan 0.000 0.457 66 T N -2.469 112.144 114.554 0.099 0.000 2.995 66 T HA 0.068 4.417 4.350 -0.002 0.000 0.269 66 T C 0.697 175.437 174.700 0.066 0.000 1.091 66 T CA 0.612 62.760 62.100 0.080 0.000 1.128 66 T CB 0.035 68.950 68.868 0.079 0.000 0.891 66 T HN 0.515 nan 8.240 nan 0.000 0.492 67 S N 0.497 116.233 115.700 0.060 0.000 2.588 67 S HA 0.515 4.984 4.470 -0.002 0.000 0.275 67 S C -2.292 172.331 174.600 0.039 0.000 1.130 67 S CA -1.343 56.888 58.200 0.052 0.000 0.855 67 S CB 1.963 65.201 63.200 0.064 0.000 1.116 67 S HN -0.105 nan 8.310 nan 0.000 0.472 68 P HA 0.007 nan 4.420 nan 0.000 0.216 68 P C -0.579 176.731 177.300 0.017 0.000 1.150 68 P CA 1.226 64.340 63.100 0.022 0.000 0.837 68 P CB 0.172 31.884 31.700 0.020 0.000 0.786 69 K N -0.887 119.526 120.400 0.022 0.000 2.701 69 K HA 0.296 4.615 4.320 -0.002 0.000 0.212 69 K C -2.738 173.877 176.600 0.025 0.000 1.035 69 K CA -1.625 54.670 56.287 0.014 0.000 1.048 69 K CB 1.329 33.839 32.500 0.018 0.000 1.234 69 K HN -0.053 nan 8.250 nan 0.000 0.540 70 P HA -0.053 nan 4.420 nan 0.000 0.263 70 P C 0.235 177.513 177.300 -0.036 0.000 1.195 70 P CA 0.121 63.211 63.100 -0.018 0.000 0.762 70 P CB 0.411 32.074 31.700 -0.062 0.000 0.799 71 H N 1.211 120.296 119.070 0.025 0.000 2.456 71 H HA -0.139 4.416 4.556 -0.002 0.000 0.296 71 H C 1.442 176.796 175.328 0.043 0.000 1.079 71 H CA 1.514 57.578 56.048 0.027 0.000 1.322 71 H CB -0.894 28.885 29.762 0.029 0.000 1.388 71 H HN 0.485 nan 8.280 nan 0.000 0.538 72 c N -0.649 117.659 118.600 -0.487 0.000 2.673 72 c HA 0.537 5.106 4.570 -0.002 0.000 0.264 72 c C 0.718 174.775 174.090 -0.056 0.000 1.304 72 c CA -0.103 56.096 56.329 -0.216 0.000 1.727 72 c CB -0.478 41.894 42.510 -0.232 0.000 1.932 72 c HN 0.401 nan 8.230 nan 0.000 0.563 73 V N 1.994 121.844 119.914 -0.108 0.000 2.891 73 V HA 0.424 4.543 4.120 -0.002 0.000 0.304 73 V C -1.671 174.327 176.094 -0.161 0.000 1.171 73 V CA -0.387 61.832 62.300 -0.135 0.000 0.943 73 V CB 1.677 33.404 31.823 -0.160 0.000 1.037 73 V HN 0.544 nan 8.190 nan 0.000 0.427 74 N N 3.204 121.807 118.700 -0.161 0.000 2.456 74 N HA 0.559 5.298 4.740 -0.002 0.000 0.288 74 N C -0.582 174.758 175.510 -0.285 0.000 1.059 74 N CA 0.076 53.020 53.050 -0.177 0.000 0.946 74 N CB 1.855 40.276 38.487 -0.110 0.000 1.150 74 N HN 0.889 nan 8.380 nan 0.000 0.479 75 T N -0.451 113.878 114.554 -0.375 0.000 2.887 75 T HA 0.574 4.923 4.350 -0.002 0.000 0.288 75 T C -0.010 174.544 174.700 -0.242 0.000 1.021 75 T CA -0.753 60.981 62.100 -0.610 0.000 1.000 75 T CB 1.578 69.524 68.868 -1.537 0.000 1.034 75 T HN 0.482 nan 8.240 nan 0.000 0.467 76 T N -1.619 112.936 114.554 0.001 0.000 2.916 76 T HA 0.510 4.859 4.350 -0.002 0.000 0.292 76 T C 1.278 176.211 174.700 0.387 0.000 1.055 76 T CA -0.283 61.909 62.100 0.154 0.000 1.009 76 T CB 1.549 70.456 68.868 0.064 0.000 1.118 76 T HN 0.769 nan 8.240 nan 0.000 0.497 77 S N -0.127 115.747 115.700 0.289 0.000 2.515 77 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 77 S C 1.154 175.914 174.600 0.267 0.000 0.987 77 S CA 0.785 59.184 58.200 0.331 0.000 0.936 77 S CB -0.764 62.568 63.200 0.220 0.000 0.766 77 S HN 0.869 nan 8.310 nan 0.000 0.528 78 D N 0.819 121.315 120.400 0.159 0.000 2.363 78 D HA 0.204 4.842 4.640 -0.002 0.000 0.226 78 D C 1.429 177.711 176.300 -0.030 0.000 1.020 78 D CA 0.635 54.691 54.000 0.094 0.000 0.892 78 D CB -0.945 39.883 40.800 0.047 0.000 0.900 78 D HN 0.584 nan 8.370 nan 0.000 0.531 79 G N -0.089 108.559 108.800 -0.255 0.000 2.141 79 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.242 79 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.242 79 G C 0.098 175.067 174.900 0.116 0.000 0.982 79 G CA 0.131 44.700 45.100 -0.885 0.000 0.662 79 G HN 0.473 nan 8.290 nan 0.000 0.527 80 K N -0.455 120.073 120.400 0.214 0.000 2.106 80 K HA 0.821 5.140 4.320 -0.002 0.000 0.246 80 K C 0.101 176.831 176.600 0.216 0.000 0.987 80 K CA -0.590 55.834 56.287 0.228 0.000 0.904 80 K CB 1.549 34.074 32.500 0.043 0.000 1.071 80 K HN 0.549 nan 8.250 nan 0.000 0.453 81 L N -2.103 119.188 121.223 0.114 0.000 2.409 81 L HA 0.631 4.970 4.340 -0.002 0.000 0.255 81 L C -1.179 175.658 176.870 -0.055 0.000 1.027 81 L CA -0.787 54.017 54.840 -0.061 0.000 0.834 81 L CB 1.716 43.678 42.059 -0.161 0.000 1.426 81 L HN 0.501 nan 8.230 nan 0.000 0.411 82 K N 1.812 122.148 120.400 -0.106 0.000 2.426 82 K HA 0.583 4.902 4.320 -0.002 0.000 0.254 82 K C -1.128 175.402 176.600 -0.116 0.000 0.936 82 K CA -0.746 55.490 56.287 -0.085 0.000 0.801 82 K CB 1.415 33.879 32.500 -0.061 0.000 1.139 82 K HN 0.686 nan 8.250 nan 0.000 0.424 83 I N 6.298 126.787 120.570 -0.134 0.000 2.618 83 I HA -0.033 4.136 4.170 -0.002 0.000 0.284 83 I C 1.103 177.186 176.117 -0.057 0.000 1.146 83 I CA 0.432 61.634 61.300 -0.164 0.000 1.425 83 I CB 0.650 38.490 38.000 -0.266 0.000 1.383 83 I HN 0.794 nan 8.210 nan 0.000 0.562 84 L N 3.994 125.208 121.223 -0.015 0.000 2.537 84 L HA 0.124 4.463 4.340 -0.002 0.000 0.224 84 L C 0.576 177.499 176.870 0.088 0.000 1.065 84 L CA 0.205 55.062 54.840 0.029 0.000 0.860 84 L CB -0.008 42.063 42.059 0.020 0.000 1.086 84 L HN 0.536 nan 8.230 nan 0.000 0.482 85 Q N 0.814 120.699 119.800 0.142 0.000 2.333 85 Q HA 0.318 4.657 4.340 -0.002 0.000 0.265 85 Q C -0.643 175.507 176.000 0.250 0.000 0.989 85 Q CA -0.228 55.694 55.803 0.199 0.000 0.842 85 Q CB 1.715 30.600 28.738 0.244 0.000 1.262 85 Q HN 0.004 nan 8.270 nan 0.000 0.451 86 S N 2.303 118.121 115.700 0.197 0.000 2.549 86 S HA 0.695 5.164 4.470 -0.002 0.000 0.286 86 S C 0.074 174.766 174.600 0.153 0.000 1.314 86 S CA 0.521 58.835 58.200 0.191 0.000 1.062 86 S CB 0.479 63.834 63.200 0.259 0.000 0.865 86 S HN 0.885 nan 8.310 nan 0.000 0.498 87 G N 1.599 110.475 108.800 0.126 0.000 2.315 87 G HA2 0.373 4.332 3.960 -0.002 0.000 0.294 87 G HA3 0.373 4.332 3.960 -0.002 0.000 0.294 87 G C -1.361 173.555 174.900 0.025 0.000 1.300 87 G CA -0.881 44.228 45.100 0.014 0.000 0.843 87 G HN 0.552 nan 8.290 nan 0.000 0.527 88 T N 0.869 115.362 114.554 -0.101 0.000 2.771 88 T HA 0.613 4.961 4.350 -0.002 0.000 0.291 88 T C -1.133 173.479 174.700 -0.147 0.000 0.954 88 T CA 0.376 62.454 62.100 -0.037 0.000 1.045 88 T CB 0.579 69.415 68.868 -0.052 0.000 0.917 88 T HN 0.348 nan 8.240 nan 0.000 0.484 89 Y N 1.448 121.781 120.300 0.055 0.000 2.499 89 Y HA 0.585 5.134 4.550 -0.002 0.000 0.347 89 Y C -0.353 175.627 175.900 0.134 0.000 0.987 89 Y CA -1.385 56.772 58.100 0.095 0.000 1.044 89 Y CB 1.643 40.165 38.460 0.104 0.000 1.245 89 Y HN 0.436 nan 8.280 nan 0.000 0.461 90 L N 4.546 125.953 121.223 0.307 0.000 2.265 90 L HA 0.558 4.897 4.340 -0.002 0.000 0.289 90 L C -1.063 176.063 176.870 0.427 0.000 1.033 90 L CA -0.267 54.753 54.840 0.300 0.000 0.814 90 L CB 0.112 42.294 42.059 0.205 0.000 1.203 90 L HN 0.467 nan 8.230 nan 0.000 0.423 91 I N 6.649 127.466 120.570 0.411 0.000 2.365 91 I HA 0.361 4.530 4.170 -0.002 0.000 0.291 91 I C -0.583 175.762 176.117 0.380 0.000 1.004 91 I CA -0.539 60.968 61.300 0.345 0.000 1.311 91 I CB 0.720 38.842 38.000 0.204 0.000 1.401 91 I HN 0.705 nan 8.210 nan 0.000 0.491 92 Y N 3.810 124.255 120.300 0.243 0.000 2.689 92 Y HA 0.955 5.504 4.550 -0.002 0.000 0.333 92 Y C -0.316 175.739 175.900 0.259 0.000 1.190 92 Y CA -0.967 57.270 58.100 0.228 0.000 1.063 92 Y CB 1.686 40.290 38.460 0.241 0.000 1.294 92 Y HN 0.728 nan 8.280 nan 0.000 0.466 93 G N 0.497 109.429 108.800 0.220 0.000 2.336 93 G HA2 0.405 4.364 3.960 -0.002 0.000 0.300 93 G HA3 0.405 4.364 3.960 -0.002 0.000 0.300 93 G C -2.534 172.241 174.900 -0.208 0.000 1.375 93 G CA -1.219 43.855 45.100 -0.042 0.000 0.885 93 G HN 0.753 nan 8.290 nan 0.000 0.599 94 Q N -0.572 118.836 119.800 -0.653 0.000 2.304 94 Q HA 0.571 4.910 4.340 -0.002 0.000 0.270 94 Q C -0.914 174.997 176.000 -0.150 0.000 1.035 94 Q CA -0.883 54.724 55.803 -0.326 0.000 0.781 94 Q CB 3.138 31.691 28.738 -0.308 0.000 1.261 94 Q HN 0.437 nan 8.270 nan 0.000 0.444 95 V N 4.260 124.203 119.914 0.048 0.000 2.350 95 V HA 0.333 4.452 4.120 -0.002 0.000 0.276 95 V C -0.255 175.967 176.094 0.213 0.000 1.028 95 V CA -0.594 61.811 62.300 0.175 0.000 0.860 95 V CB 0.955 32.927 31.823 0.248 0.000 0.990 95 V HN 0.633 nan 8.190 nan 0.000 0.453 96 I N 8.071 128.734 120.570 0.155 0.000 2.312 96 I HA 0.406 4.575 4.170 -0.002 0.000 0.290 96 I C -2.159 174.006 176.117 0.080 0.000 1.008 96 I CA -2.827 58.539 61.300 0.110 0.000 1.226 96 I CB 1.518 39.562 38.000 0.074 0.000 1.371 96 I HN 0.377 nan 8.210 nan 0.000 0.468 97 P HA 0.168 nan 4.420 nan 0.000 0.277 97 P C -0.164 177.104 177.300 -0.053 0.000 1.240 97 P CA -0.239 62.736 63.100 -0.209 0.000 0.798 97 P CB 1.211 32.478 31.700 -0.721 0.000 0.979 98 V N -0.904 119.020 119.914 0.016 0.000 3.096 98 V HA 0.168 4.287 4.120 -0.002 0.000 0.306 98 V C 0.639 176.765 176.094 0.054 0.000 1.088 98 V CA -0.492 61.853 62.300 0.075 0.000 1.129 98 V CB -0.119 31.775 31.823 0.118 0.000 1.014 98 V HN 0.498 nan 8.190 nan 0.000 0.486 99 D N 1.932 122.409 120.400 0.128 0.000 2.525 99 D HA -0.017 4.622 4.640 -0.002 0.000 0.235 99 D C 1.091 177.296 176.300 -0.158 0.000 1.137 99 D CA 0.387 54.373 54.000 -0.025 0.000 0.868 99 D CB 0.939 41.702 40.800 -0.063 0.000 1.180 99 D HN 0.710 nan 8.370 nan 0.000 0.465 100 K N 2.604 122.837 120.400 -0.279 0.000 2.211 100 K HA -0.200 4.119 4.320 -0.002 0.000 0.204 100 K C 1.904 178.297 176.600 -0.345 0.000 1.047 100 K CA 1.230 57.261 56.287 -0.427 0.000 0.935 100 K CB 0.009 32.250 32.500 -0.431 0.000 0.728 100 K HN 0.514 nan 8.250 nan 0.000 0.452 101 K N -0.045 120.133 120.400 -0.370 0.000 2.280 101 K HA -0.177 4.142 4.320 -0.002 0.000 0.202 101 K C 0.970 177.331 176.600 -0.399 0.000 1.047 101 K CA 1.486 57.528 56.287 -0.407 0.000 0.942 101 K CB -0.154 32.056 32.500 -0.483 0.000 0.739 101 K HN 0.275 nan 8.250 nan 0.000 0.457 102 Y N 1.093 121.328 120.300 -0.108 0.000 2.462 102 Y HA 0.225 4.771 4.550 -0.007 0.000 0.261 102 Y C 0.471 176.328 175.900 -0.071 0.000 1.146 102 Y CA -1.050 57.006 58.100 -0.073 0.000 1.283 102 Y CB 0.471 38.901 38.460 -0.051 0.000 1.090 102 Y HN -0.062 nan 8.280 nan 0.000 0.526 103 I N 1.953 122.509 120.570 -0.024 0.000 2.517 103 I HA -0.010 4.158 4.170 -0.002 0.000 0.285 103 I C 0.690 176.805 176.117 -0.004 0.000 1.106 103 I CA 0.097 61.374 61.300 -0.038 0.000 1.402 103 I CB 1.185 39.018 38.000 -0.278 0.000 1.399 103 I HN 0.201 nan 8.210 nan 0.000 0.535 104 K N 4.015 124.451 120.400 0.060 0.000 2.244 104 K HA 0.031 4.349 4.320 -0.002 0.000 0.200 104 K C 0.447 177.084 176.600 0.062 0.000 1.052 104 K CA 0.505 56.822 56.287 0.050 0.000 0.980 104 K CB -0.180 32.353 32.500 0.055 0.000 0.838 104 K HN 0.758 nan 8.250 nan 0.000 0.481 105 D N -0.385 120.081 120.400 0.110 0.000 2.414 105 D HA -0.004 4.635 4.640 -0.002 0.000 0.259 105 D C 0.615 177.001 176.300 0.144 0.000 1.269 105 D CA -0.291 53.785 54.000 0.128 0.000 1.028 105 D CB 0.335 41.227 40.800 0.152 0.000 1.093 105 D HN -0.215 nan 8.370 nan 0.000 0.545 106 N N -1.664 117.123 118.700 0.146 0.000 2.184 106 N HA 0.188 4.927 4.740 -0.002 0.000 0.206 106 N C -0.829 174.793 175.510 0.185 0.000 1.151 106 N CA -0.224 52.906 53.050 0.133 0.000 0.878 106 N CB 0.398 38.938 38.487 0.089 0.000 1.014 106 N HN 0.576 nan 8.380 nan 0.000 0.512 107 A N 1.624 124.601 122.820 0.262 0.000 2.440 107 A HA 0.399 4.717 4.320 -0.002 0.000 0.251 107 A C -2.171 175.665 177.584 0.420 0.000 1.089 107 A CA -0.888 51.331 52.037 0.303 0.000 0.779 107 A CB -0.119 19.045 19.000 0.273 0.000 1.022 107 A HN 0.189 nan 8.150 nan 0.000 0.492 108 P HA 0.151 nan 4.420 nan 0.000 0.274 108 P C -0.604 176.774 177.300 0.131 0.000 1.237 108 P CA -0.325 62.892 63.100 0.195 0.000 0.793 108 P CB 0.433 32.195 31.700 0.103 0.000 0.977 109 F N 2.915 122.564 119.950 -0.502 0.000 2.490 109 F HA 0.233 4.761 4.527 0.001 0.000 0.357 109 F C -0.684 174.979 175.800 -0.229 0.000 1.166 109 F CA -0.065 57.566 58.000 -0.616 0.000 1.116 109 F CB -0.330 37.824 39.000 -1.410 0.000 1.171 109 F HN -0.057 nan 8.300 nan 0.000 0.576 110 V N 6.573 126.295 119.914 -0.321 0.000 2.638 110 V HA 0.512 4.631 4.120 -0.002 0.000 0.306 110 V C -0.837 175.067 176.094 -0.317 0.000 1.052 110 V CA -0.915 61.203 62.300 -0.304 0.000 0.885 110 V CB 1.985 33.734 31.823 -0.123 0.000 0.999 110 V HN 0.378 nan 8.190 nan 0.000 0.424 111 V N 4.508 124.209 119.914 -0.354 0.000 2.540 111 V HA 0.549 4.667 4.120 -0.002 0.000 0.302 111 V C -0.535 175.379 176.094 -0.300 0.000 1.035 111 V CA -0.581 61.540 62.300 -0.300 0.000 0.873 111 V CB 1.877 33.530 31.823 -0.283 0.000 0.992 111 V HN 0.943 nan 8.190 nan 0.000 0.428 112 Q N 3.614 123.212 119.800 -0.338 0.000 2.353 112 Q HA 0.656 4.995 4.340 -0.002 0.000 0.268 112 Q C -1.193 174.553 176.000 -0.423 0.000 1.045 112 Q CA -0.574 55.017 55.803 -0.353 0.000 0.811 112 Q CB 3.088 31.639 28.738 -0.311 0.000 1.305 112 Q HN 0.656 nan 8.270 nan 0.000 0.447 113 I N 2.526 122.828 120.570 -0.447 0.000 2.336 113 I HA 0.275 4.444 4.170 -0.002 0.000 0.292 113 I C -0.905 174.880 176.117 -0.554 0.000 0.991 113 I CA -0.627 60.390 61.300 -0.472 0.000 1.227 113 I CB 0.501 38.250 38.000 -0.419 0.000 1.366 113 I HN 0.496 nan 8.210 nan 0.000 0.466 114 Y N 5.293 125.165 120.300 -0.713 0.000 2.361 114 Y HA 0.386 4.935 4.550 -0.002 0.000 0.332 114 Y C 0.235 175.801 175.900 -0.557 0.000 1.101 114 Y CA -0.450 57.216 58.100 -0.724 0.000 1.137 114 Y CB 1.531 39.256 38.460 -1.224 0.000 1.207 114 Y HN 0.405 nan 8.280 nan 0.000 0.463 115 K N 4.271 124.545 120.400 -0.209 0.000 2.483 115 K HA 0.360 4.679 4.320 -0.002 0.000 0.256 115 K C -0.395 176.207 176.600 0.004 0.000 0.961 115 K CA -0.393 55.824 56.287 -0.116 0.000 0.873 115 K CB 0.519 32.926 32.500 -0.156 0.000 1.107 115 K HN 0.782 nan 8.250 nan 0.000 0.432 116 K N 1.453 121.902 120.400 0.081 0.000 1.692 116 K HA -0.299 4.020 4.320 -0.002 0.000 0.132 116 K C 0.285 177.004 176.600 0.198 0.000 1.028 116 K CA 2.073 58.436 56.287 0.128 0.000 0.304 116 K CB -0.906 31.633 32.500 0.064 0.000 0.686 116 K HN 0.661 nan 8.250 nan 0.000 0.815 117 N N 1.798 120.584 118.700 0.142 0.000 2.235 117 N HA 0.117 4.856 4.740 -0.002 0.000 0.209 117 N C -1.007 174.645 175.510 0.236 0.000 1.122 117 N CA 0.455 53.614 53.050 0.181 0.000 0.845 117 N CB 0.316 38.859 38.487 0.094 0.000 1.004 117 N HN 0.261 nan 8.380 nan 0.000 0.499 118 D N 0.192 120.682 120.400 0.151 0.000 2.342 118 D HA 0.228 4.867 4.640 -0.002 0.000 0.243 118 D C -0.094 176.043 176.300 -0.272 0.000 1.019 118 D CA -0.517 53.480 54.000 -0.006 0.000 0.864 118 D CB 3.223 43.999 40.800 -0.039 0.000 1.315 118 D HN -0.285 nan 8.370 nan 0.000 0.468 119 V N 2.729 122.320 119.914 -0.539 0.000 2.485 119 V HA -0.059 4.060 4.120 -0.002 0.000 0.287 119 V C 1.346 177.166 176.094 -0.457 0.000 1.022 119 V CA 0.080 61.902 62.300 -0.797 0.000 1.067 119 V CB 1.013 32.423 31.823 -0.688 0.000 0.967 119 V HN 0.449 nan 8.190 nan 0.000 0.479 120 L N 3.994 124.936 121.223 -0.469 0.000 2.202 120 L HA 0.263 4.602 4.340 -0.002 0.000 0.205 120 L C 0.847 177.528 176.870 -0.314 0.000 1.083 120 L CA 1.449 56.065 54.840 -0.373 0.000 0.790 120 L CB 0.071 41.839 42.059 -0.485 0.000 0.942 120 L HN 0.797 nan 8.230 nan 0.000 0.452 121 Q N -0.889 118.703 119.800 -0.346 0.000 2.295 121 Q HA 0.342 4.681 4.340 -0.002 0.000 0.268 121 Q C -1.570 174.271 176.000 -0.264 0.000 1.010 121 Q CA -0.365 55.295 55.803 -0.238 0.000 0.856 121 Q CB 1.833 30.458 28.738 -0.188 0.000 1.349 121 Q HN 0.054 nan 8.270 nan 0.000 0.412 122 T N 4.217 118.652 114.554 -0.199 0.000 2.786 122 T HA 0.572 4.921 4.350 -0.002 0.000 0.283 122 T C -0.704 173.905 174.700 -0.151 0.000 0.992 122 T CA -0.403 61.580 62.100 -0.194 0.000 0.954 122 T CB 0.484 69.250 68.868 -0.169 0.000 0.934 122 T HN 0.413 nan 8.240 nan 0.000 0.440 123 L N 4.692 125.811 121.223 -0.174 0.000 2.362 123 L HA 0.799 5.137 4.340 -0.002 0.000 0.271 123 L C -0.376 176.380 176.870 -0.189 0.000 1.002 123 L CA -1.031 53.717 54.840 -0.154 0.000 0.818 123 L CB 1.880 43.846 42.059 -0.156 0.000 1.298 123 L HN 0.652 nan 8.230 nan 0.000 0.420 124 M N 2.173 121.691 119.600 -0.138 0.000 2.414 124 M HA 0.587 5.066 4.480 -0.002 0.000 0.287 124 M C -1.929 174.347 176.300 -0.040 0.000 1.181 124 M CA -0.636 54.583 55.300 -0.135 0.000 0.933 124 M CB 2.535 35.073 32.600 -0.104 0.000 1.732 124 M HN 0.587 nan 8.290 nan 0.000 0.486 125 N N -0.335 118.380 118.700 0.026 0.000 3.277 125 N HA 0.330 5.069 4.740 -0.002 0.000 0.278 125 N C -1.789 173.776 175.510 0.093 0.000 1.544 125 N CA -0.680 52.419 53.050 0.081 0.000 0.869 125 N CB 0.717 39.268 38.487 0.107 0.000 1.584 125 N HN 0.716 nan 8.380 nan 0.000 0.564 126 D N -0.233 120.224 120.400 0.094 0.000 2.845 126 D HA 0.264 4.902 4.640 -0.002 0.000 0.235 126 D C -0.681 175.733 176.300 0.191 0.000 1.158 126 D CA -0.315 53.772 54.000 0.145 0.000 0.990 126 D CB -1.320 39.554 40.800 0.124 0.000 1.094 126 D HN 0.484 nan 8.370 nan 0.000 0.486 127 F N -0.193 119.697 119.950 -0.100 0.000 2.891 127 F HA -0.298 4.231 4.527 0.003 0.000 0.272 127 F C 0.641 176.237 175.800 -0.341 0.000 1.004 127 F CA 0.660 58.348 58.000 -0.520 0.000 0.938 127 F CB -1.488 37.242 39.000 -0.450 0.000 0.939 127 F HN 0.306 nan 8.300 nan 0.000 0.833 128 Q N 0.015 119.766 119.800 -0.081 0.000 2.458 128 Q HA 0.587 4.925 4.340 -0.002 0.000 0.282 128 Q C 0.237 176.286 176.000 0.080 0.000 1.106 128 Q CA -1.560 54.250 55.803 0.012 0.000 0.814 128 Q CB 2.849 31.621 28.738 0.057 0.000 1.425 128 Q HN 0.364 nan 8.270 nan 0.000 0.437 129 I N 1.795 122.409 120.570 0.073 0.000 2.996 129 I HA -0.159 4.010 4.170 -0.002 0.000 0.310 129 I C -1.141 175.062 176.117 0.143 0.000 1.225 129 I CA 0.569 61.931 61.300 0.104 0.000 1.442 129 I CB 0.252 38.298 38.000 0.077 0.000 1.334 129 I HN 0.437 nan 8.210 nan 0.000 0.550 130 L N 10.292 131.618 121.223 0.172 0.000 2.417 130 L HA 0.576 4.915 4.340 -0.002 0.000 0.259 130 L C -2.448 174.466 176.870 0.074 0.000 1.023 130 L CA -1.694 53.226 54.840 0.135 0.000 0.901 130 L CB 1.184 43.340 42.059 0.162 0.000 1.227 130 L HN 0.412 nan 8.230 nan 0.000 0.454 131 P HA 0.295 nan 4.420 nan 0.000 0.271 131 P C -0.761 176.568 177.300 0.049 0.000 1.218 131 P CA 0.050 63.185 63.100 0.058 0.000 0.780 131 P CB 0.691 32.440 31.700 0.082 0.000 0.901 132 I N -2.046 118.557 120.570 0.056 0.000 3.145 132 I HA 0.909 5.078 4.170 -0.002 0.000 0.313 132 I C 0.352 176.526 176.117 0.094 0.000 1.122 132 I CA -0.751 60.569 61.300 0.032 0.000 0.987 132 I CB 1.892 39.874 38.000 -0.031 0.000 1.236 132 I HN 0.675 nan 8.210 nan 0.000 0.453 133 G N 1.273 110.132 108.800 0.099 0.000 2.508 133 G HA2 0.427 4.386 3.960 -0.002 0.000 0.220 133 G HA3 0.427 4.386 3.960 -0.002 0.000 0.220 133 G C -0.081 174.999 174.900 0.300 0.000 1.287 133 G CA -0.093 45.137 45.100 0.217 0.000 0.916 133 G HN 2.530 nan 8.290 nan 0.000 0.574 134 G N -3.178 105.811 108.800 0.316 0.000 2.362 134 G HA2 0.512 4.471 3.960 -0.002 0.000 0.288 134 G HA3 0.512 4.471 3.960 -0.002 0.000 0.288 134 G C -1.003 173.898 174.900 0.001 0.000 1.305 134 G CA 0.466 45.621 45.100 0.092 0.000 0.910 134 G HN 1.822 nan 8.290 nan 0.000 0.518 135 V N 0.897 120.658 119.914 -0.256 0.000 2.461 135 V HA 0.625 4.744 4.120 -0.002 0.000 0.275 135 V C -0.744 175.044 176.094 -0.511 0.000 1.047 135 V CA 0.020 62.203 62.300 -0.194 0.000 0.955 135 V CB 0.311 32.062 31.823 -0.120 0.000 0.988 135 V HN 0.581 nan 8.190 nan 0.000 0.471 136 Y N 2.022 122.365 120.300 0.071 0.000 2.492 136 Y HA 0.459 5.008 4.550 -0.002 0.000 0.346 136 Y C 0.217 176.156 175.900 0.066 0.000 0.997 136 Y CA -1.074 57.056 58.100 0.050 0.000 1.025 136 Y CB 1.734 40.212 38.460 0.030 0.000 1.263 136 Y HN 0.463 nan 8.280 nan 0.000 0.454 137 E N 4.256 124.550 120.200 0.157 0.000 2.152 137 E HA 0.382 4.731 4.350 -0.002 0.000 0.285 137 E C -0.940 175.643 176.600 -0.029 0.000 1.043 137 E CA -0.080 56.350 56.400 0.050 0.000 0.839 137 E CB 0.927 30.629 29.700 0.003 0.000 1.069 137 E HN 0.559 nan 8.360 nan 0.000 0.399 138 L N 2.733 123.916 121.223 -0.067 0.000 2.323 138 L HA 0.486 4.825 4.340 -0.002 0.000 0.265 138 L C 0.136 176.807 176.870 -0.332 0.000 1.012 138 L CA -0.961 53.792 54.840 -0.144 0.000 0.820 138 L CB 1.751 43.727 42.059 -0.139 0.000 1.334 138 L HN 0.388 nan 8.230 nan 0.000 0.427 139 H N 0.189 119.289 119.070 0.049 0.000 2.622 139 H HA 0.443 4.997 4.556 -0.002 0.000 0.363 139 H C -0.419 174.924 175.328 0.025 0.000 1.151 139 H CA -0.860 55.221 56.048 0.055 0.000 1.184 139 H CB 2.163 31.949 29.762 0.041 0.000 1.643 139 H HN 0.753 nan 8.280 nan 0.000 0.531 140 A N 0.812 123.737 122.820 0.173 0.000 2.591 140 A HA 0.305 4.624 4.320 -0.002 0.000 0.244 140 A C 1.426 179.052 177.584 0.070 0.000 1.031 140 A CA 1.312 53.407 52.037 0.097 0.000 0.767 140 A CB -0.839 18.218 19.000 0.095 0.000 0.942 140 A HN 1.107 nan 8.150 nan 0.000 0.514 141 G N 2.133 110.951 108.800 0.030 0.000 2.213 141 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.226 141 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.226 141 G C -0.128 174.778 174.900 0.011 0.000 0.992 141 G CA 0.175 45.285 45.100 0.017 0.000 0.632 141 G HN 0.819 nan 8.290 nan 0.000 0.511 142 D N 2.131 122.535 120.400 0.007 0.000 2.346 142 D HA 0.230 4.868 4.640 -0.002 0.000 0.260 142 D C 0.397 176.684 176.300 -0.021 0.000 1.252 142 D CA 0.035 54.032 54.000 -0.006 0.000 0.895 142 D CB 0.261 41.044 40.800 -0.028 0.000 1.097 142 D HN 0.308 nan 8.370 nan 0.000 0.489 143 N N 3.113 121.826 118.700 0.021 0.000 2.470 143 N HA 0.133 4.872 4.740 -0.002 0.000 0.268 143 N C -0.142 175.436 175.510 0.114 0.000 1.136 143 N CA -0.048 53.041 53.050 0.065 0.000 0.961 143 N CB 1.469 40.013 38.487 0.095 0.000 1.067 143 N HN 0.310 nan 8.380 nan 0.000 0.468 144 I N 3.488 124.116 120.570 0.096 0.000 2.436 144 I HA 0.377 4.546 4.170 -0.002 0.000 0.289 144 I C -0.447 175.759 176.117 0.149 0.000 1.010 144 I CA -0.699 60.618 61.300 0.029 0.000 1.098 144 I CB 0.789 38.750 38.000 -0.065 0.000 1.266 144 I HN 0.488 nan 8.210 nan 0.000 0.434 145 Y N 4.346 124.576 120.300 -0.117 0.000 2.609 145 Y HA 0.709 5.258 4.550 -0.002 0.000 0.336 145 Y C -1.790 173.914 175.900 -0.325 0.000 1.129 145 Y CA -1.445 56.541 58.100 -0.191 0.000 1.040 145 Y CB 1.066 39.433 38.460 -0.156 0.000 1.310 145 Y HN 0.220 nan 8.280 nan 0.000 0.460 146 L N 2.898 123.811 121.223 -0.516 0.000 2.325 146 L HA 0.525 4.864 4.340 -0.002 0.000 0.279 146 L C -0.287 176.165 176.870 -0.697 0.000 1.054 146 L CA -0.502 53.847 54.840 -0.818 0.000 0.804 146 L CB 1.514 42.725 42.059 -1.413 0.000 1.200 146 L HN 0.727 nan 8.230 nan 0.000 0.436 147 K N 2.458 122.474 120.400 -0.640 0.000 2.376 147 K HA 0.568 4.887 4.320 -0.002 0.000 0.257 147 K C -1.546 174.723 176.600 -0.552 0.000 0.939 147 K CA -0.466 55.552 56.287 -0.448 0.000 0.809 147 K CB 0.873 33.313 32.500 -0.099 0.000 1.121 147 K HN 0.232 nan 8.250 nan 0.000 0.425 148 F N 2.416 122.313 119.950 -0.089 0.000 2.425 148 F HA 0.292 4.819 4.527 -0.000 0.000 0.331 148 F C 1.424 177.187 175.800 -0.062 0.000 1.085 148 F CA -0.992 56.955 58.000 -0.089 0.000 1.028 148 F CB 1.214 40.187 39.000 -0.046 0.000 1.177 148 F HN 0.588 nan 8.300 nan 0.000 0.487 149 N N 0.197 118.975 118.700 0.130 0.000 2.188 149 N HA -0.108 4.630 4.740 -0.002 0.000 0.184 149 N C -0.157 175.349 175.510 -0.007 0.000 1.018 149 N CA 0.979 54.069 53.050 0.065 0.000 0.858 149 N CB 0.182 38.733 38.487 0.106 0.000 0.989 149 N HN 0.426 nan 8.380 nan 0.000 0.426 150 S N -1.100 114.532 115.700 -0.114 0.000 2.668 150 S HA 0.342 4.811 4.470 -0.002 0.000 0.277 150 S C 0.313 174.809 174.600 -0.173 0.000 1.170 150 S CA -0.706 57.322 58.200 -0.287 0.000 0.994 150 S CB 1.188 63.912 63.200 -0.794 0.000 1.051 150 S HN 0.013 nan 8.310 nan 0.000 0.484 151 K N 2.333 122.705 120.400 -0.047 0.000 2.147 151 K HA -0.025 4.294 4.320 -0.002 0.000 0.205 151 K C 0.769 177.347 176.600 -0.036 0.000 1.049 151 K CA 1.634 57.903 56.287 -0.031 0.000 0.936 151 K CB 0.020 32.538 32.500 0.029 0.000 0.722 151 K HN 0.552 nan 8.250 nan 0.000 0.446 152 D N -0.626 119.756 120.400 -0.030 0.000 2.351 152 D HA -0.116 4.523 4.640 -0.002 0.000 0.216 152 D C 1.031 177.436 176.300 0.176 0.000 0.968 152 D CA 0.980 55.006 54.000 0.043 0.000 0.899 152 D CB -0.092 40.738 40.800 0.050 0.000 0.907 152 D HN 0.486 nan 8.370 nan 0.000 0.514 153 H N -0.818 118.335 119.070 0.139 0.000 2.529 153 H HA 0.037 4.591 4.556 -0.003 0.000 0.277 153 H C 0.306 175.710 175.328 0.128 0.000 0.999 153 H CA -0.133 56.051 56.048 0.227 0.000 1.256 153 H CB 0.573 30.592 29.762 0.429 0.000 1.402 153 H HN 0.041 nan 8.280 nan 0.000 0.566 154 I N 1.937 122.592 120.570 0.141 0.000 2.315 154 I HA 0.043 4.212 4.170 -0.002 0.000 0.291 154 I C 0.378 176.499 176.117 0.007 0.000 1.006 154 I CA -0.354 60.957 61.300 0.018 0.000 1.265 154 I CB 1.168 39.020 38.000 -0.246 0.000 1.387 154 I HN 0.226 nan 8.210 nan 0.000 0.475 155 Q N 6.272 126.084 119.800 0.021 0.000 2.344 155 Q HA 0.101 4.440 4.340 -0.002 0.000 0.253 155 Q C 0.628 176.633 176.000 0.008 0.000 1.050 155 Q CA -0.061 55.746 55.803 0.008 0.000 0.912 155 Q CB 0.823 29.572 28.738 0.017 0.000 1.258 155 Q HN 0.557 nan 8.270 nan 0.000 0.443 156 K N 1.775 122.171 120.400 -0.007 0.000 2.057 156 K HA -0.120 4.198 4.320 -0.002 0.000 0.207 156 K C 1.772 178.368 176.600 -0.008 0.000 1.049 156 K CA 1.788 58.073 56.287 -0.004 0.000 0.931 156 K CB 0.114 32.605 32.500 -0.015 0.000 0.714 156 K HN 0.578 nan 8.250 nan 0.000 0.440 157 T N 1.855 116.402 114.554 -0.012 0.000 2.592 157 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 157 T C 1.232 175.939 174.700 0.012 0.000 1.060 157 T CA 1.678 63.770 62.100 -0.013 0.000 1.167 157 T CB -0.194 68.667 68.868 -0.011 0.000 0.863 157 T HN 0.250 nan 8.240 nan 0.000 0.431 158 N N 1.002 119.732 118.700 0.049 0.000 2.273 158 N HA 0.123 4.862 4.740 -0.002 0.000 0.231 158 N C -0.550 175.071 175.510 0.184 0.000 1.134 158 N CA 0.097 53.216 53.050 0.115 0.000 0.856 158 N CB 0.747 39.300 38.487 0.110 0.000 1.068 158 N HN 0.288 nan 8.380 nan 0.000 0.510 159 T N 1.579 116.208 114.554 0.125 0.000 2.767 159 T HA 0.407 4.756 4.350 -0.002 0.000 0.288 159 T C -0.504 174.283 174.700 0.146 0.000 0.963 159 T CA -0.111 62.061 62.100 0.121 0.000 1.019 159 T CB 0.375 69.326 68.868 0.138 0.000 0.923 159 T HN 0.242 nan 8.240 nan 0.000 0.468 160 Y N 0.203 120.572 120.300 0.116 0.000 2.638 160 Y HA 0.792 5.341 4.550 -0.002 0.000 0.335 160 Y C -1.672 174.327 175.900 0.165 0.000 1.155 160 Y CA -2.126 55.937 58.100 -0.061 0.000 1.046 160 Y CB 1.011 39.414 38.460 -0.096 0.000 1.303 160 Y HN 0.828 nan 8.280 nan 0.000 0.460 161 W N 0.477 121.841 121.300 0.107 0.000 2.989 161 W HA 0.917 5.575 4.660 -0.003 0.000 0.344 161 W C -0.817 175.582 176.519 -0.200 0.000 1.233 161 W CA -1.104 56.151 57.345 -0.150 0.000 1.187 161 W CB 1.034 30.423 29.460 -0.119 0.000 1.443 161 W HN 1.219 nan 8.180 nan 0.000 0.573 162 G N 0.176 108.839 108.800 -0.228 0.000 2.325 162 G HA2 0.610 4.569 3.960 -0.002 0.000 0.295 162 G HA3 0.610 4.569 3.960 -0.002 0.000 0.295 162 G C -2.046 172.901 174.900 0.078 0.000 1.274 162 G CA -0.309 44.848 45.100 0.095 0.000 0.857 162 G HN 1.387 nan 8.290 nan 0.000 0.499 163 I N -1.817 119.007 120.570 0.423 0.000 3.074 163 I HA 0.911 5.080 4.170 -0.002 0.000 0.310 163 I C -0.818 175.630 176.117 0.552 0.000 1.153 163 I CA -1.557 60.037 61.300 0.490 0.000 0.993 163 I CB 2.304 40.490 38.000 0.311 0.000 1.237 163 I HN 0.812 nan 8.210 nan 0.000 0.443 164 I N 3.178 124.032 120.570 0.473 0.000 2.607 164 I HA 0.498 4.667 4.170 -0.002 0.000 0.290 164 I C -1.555 174.678 176.117 0.192 0.000 1.129 164 I CA -1.158 60.316 61.300 0.289 0.000 1.042 164 I CB 1.816 39.913 38.000 0.161 0.000 1.242 164 I HN 0.835 nan 8.210 nan 0.000 0.421 165 L N 8.107 129.334 121.223 0.007 0.000 2.433 165 L HA 0.346 4.685 4.340 -0.002 0.000 0.275 165 L C -0.433 176.314 176.870 -0.206 0.000 1.128 165 L CA 0.685 55.272 54.840 -0.421 0.000 0.875 165 L CB 0.512 42.342 42.059 -0.381 0.000 1.171 165 L HN 0.642 nan 8.230 nan 0.000 0.463 166 M N 7.718 127.184 119.600 -0.223 0.000 2.233 166 M HA 0.334 4.813 4.480 -0.002 0.000 0.350 166 M C -1.797 174.453 176.300 -0.083 0.000 1.176 166 M CA -1.548 53.693 55.300 -0.098 0.000 1.150 166 M CB 0.644 33.205 32.600 -0.066 0.000 1.530 166 M HN 0.558 nan 8.290 nan 0.000 0.459 167 P HA 0.129 nan 4.420 nan 0.000 0.274 167 P C -1.146 176.140 177.300 -0.022 0.000 1.246 167 P CA -0.378 62.710 63.100 -0.020 0.000 0.795 167 P CB 0.414 32.117 31.700 0.005 0.000 1.006 168 D N 0.636 121.025 120.400 -0.018 0.000 2.423 168 D HA 0.094 4.733 4.640 -0.002 0.000 0.238 168 D C 0.182 176.475 176.300 -0.011 0.000 1.142 168 D CA 0.441 54.425 54.000 -0.026 0.000 0.884 168 D CB 0.530 41.307 40.800 -0.038 0.000 1.199 168 D HN 0.282 nan 8.370 nan 0.000 0.438 169 L N 3.096 124.304 121.223 -0.026 0.000 2.709 169 L HA 0.196 4.535 4.340 -0.002 0.000 0.236 169 L C -1.357 175.477 176.870 -0.060 0.000 1.266 169 L CA -1.100 53.738 54.840 -0.004 0.000 0.987 169 L CB 0.929 42.990 42.059 0.004 0.000 1.306 169 L HN 0.223 nan 8.230 nan 0.000 0.467 170 P HA 0.062 nan 4.420 nan 0.000 0.245 170 P C -0.042 176.945 177.300 -0.522 0.000 1.206 170 P CA 0.416 63.277 63.100 -0.398 0.000 0.781 170 P CB 0.164 31.504 31.700 -0.601 0.000 0.994 171 F N 0.875 120.821 119.950 -0.006 0.000 2.385 171 F HA 0.395 4.921 4.527 -0.002 0.000 0.360 171 F C 0.679 176.476 175.800 -0.005 0.000 1.122 171 F CA -0.977 57.020 58.000 -0.005 0.000 1.090 171 F CB 0.884 39.881 39.000 -0.005 0.000 1.150 171 F HN -0.315 nan 8.300 nan 0.000 0.472 172 I N 2.835 123.487 120.570 0.136 0.000 2.378 172 I HA 0.620 4.788 4.170 -0.002 0.000 0.291 172 I C 0.072 176.235 176.117 0.077 0.000 0.992 172 I CA -0.173 61.172 61.300 0.075 0.000 1.154 172 I CB 1.669 39.685 38.000 0.028 0.000 1.315 172 I HN 0.638 nan 8.210 nan 0.000 0.448 173 S N 0.000 115.735 115.700 0.059 0.000 2.498 173 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 173 S CA 0.000 58.223 58.200 0.038 0.000 1.107 173 S CB 0.000 63.222 63.200 0.037 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517