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 3b9i_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 0.000 174.700 174.600 0.167 0.000 1.055 51 S CA 0.000 58.275 58.200 0.126 0.000 1.107 51 S CB 0.000 63.247 63.200 0.078 0.000 0.593 52 c N 7.986 126.658 118.600 0.120 0.000 2.781 52 c HA 0.771 5.344 4.570 0.006 0.000 0.348 52 c C -0.753 173.385 174.090 0.080 0.000 1.051 52 c CA -0.193 56.174 56.329 0.064 0.000 1.347 52 c CB 0.125 42.574 42.510 -0.102 0.000 1.846 52 c HN 0.959 nan 8.230 nan 0.000 0.473 53 M N 6.466 126.131 119.600 0.108 0.000 2.446 53 M HA 0.795 5.279 4.480 0.006 0.000 0.294 53 M C -1.312 175.112 176.300 0.206 0.000 1.158 53 M CA -0.404 55.000 55.300 0.173 0.000 0.899 53 M CB 2.024 34.715 32.600 0.152 0.000 1.687 53 M HN 0.600 nan 8.290 nan 0.000 0.455 54 V N 1.011 121.106 119.914 0.303 0.000 2.876 54 V HA 0.738 4.862 4.120 0.006 0.000 0.312 54 V C -1.428 175.014 176.094 0.579 0.000 1.085 54 V CA -0.778 61.752 62.300 0.383 0.000 0.945 54 V CB 1.940 33.895 31.823 0.221 0.000 1.017 54 V HN 0.957 nan 8.190 nan 0.000 0.428 55 K N 3.174 123.927 120.400 0.587 0.000 2.471 55 K HA 0.536 4.859 4.320 0.006 0.000 0.252 55 K C -2.171 174.554 176.600 0.208 0.000 0.938 55 K CA -0.587 55.948 56.287 0.414 0.000 0.796 55 K CB 2.169 34.842 32.500 0.288 0.000 1.161 55 K HN 0.787 nan 8.250 nan 0.000 0.425 56 F N 4.170 123.789 119.950 -0.552 0.000 2.405 56 F HA 0.278 4.808 4.527 0.005 0.000 0.355 56 F C -0.167 175.168 175.800 -0.774 0.000 1.121 56 F CA -0.443 56.817 58.000 -1.234 0.000 1.112 56 F CB 0.946 38.424 39.000 -2.537 0.000 1.126 56 F HN 0.401 nan 8.300 nan 0.000 0.481 57 E N 7.311 126.912 120.200 -0.999 0.000 2.089 57 E HA 0.065 4.418 4.350 0.006 0.000 0.284 57 E C 0.649 176.684 176.600 -0.942 0.000 1.023 57 E CA -0.281 55.709 56.400 -0.684 0.000 0.819 57 E CB 1.792 31.263 29.700 -0.382 0.000 1.076 57 E HN 0.775 nan 8.360 nan 0.000 0.396 58 L N 3.869 124.757 121.223 -0.559 0.000 2.275 58 L HA -0.180 4.163 4.340 0.006 0.000 0.215 58 L C 1.974 178.737 176.870 -0.178 0.000 1.119 58 L CA 1.675 56.344 54.840 -0.285 0.000 0.790 58 L CB -0.386 41.737 42.059 0.108 0.000 0.919 58 L HN 0.439 nan 8.230 nan 0.000 0.443 59 S N -1.805 113.792 115.700 -0.172 0.000 2.402 59 S HA -0.125 4.349 4.470 0.006 0.000 0.229 59 S C 1.799 176.325 174.600 -0.124 0.000 1.021 59 S CA 1.079 59.216 58.200 -0.106 0.000 0.974 59 S CB -0.696 62.455 63.200 -0.082 0.000 0.800 59 S HN 0.630 nan 8.310 nan 0.000 0.484 60 S N -0.278 115.300 115.700 -0.205 0.000 2.526 60 S HA 0.333 4.807 4.470 0.006 0.000 0.220 60 S C 0.642 175.114 174.600 -0.213 0.000 1.017 60 S CA 0.223 58.322 58.200 -0.168 0.000 0.930 60 S CB -0.148 62.969 63.200 -0.140 0.000 0.856 60 S HN 0.397 nan 8.310 nan 0.000 0.497 61 S N 1.439 116.898 115.700 -0.402 0.000 3.641 61 S HA -0.094 4.380 4.470 0.006 0.000 0.346 61 S C -0.370 174.010 174.600 -0.366 0.000 1.074 61 S CA 0.653 58.608 58.200 -0.408 0.000 1.026 61 S CB -1.195 62.027 63.200 0.036 0.000 0.908 61 S HN 0.551 nan 8.310 nan 0.000 0.479 62 K N -0.166 119.888 120.400 -0.578 0.000 2.259 62 K HA 0.500 4.823 4.320 0.006 0.000 0.249 62 K C -0.232 176.134 176.600 -0.390 0.000 0.942 62 K CA -0.462 55.641 56.287 -0.306 0.000 0.816 62 K CB 0.964 33.330 32.500 -0.224 0.000 1.155 62 K HN 0.255 nan 8.250 nan 0.000 0.428 63 W N 1.784 123.068 121.300 -0.027 0.000 2.376 63 W HA 0.266 4.929 4.660 0.004 0.000 0.322 63 W C 0.721 177.190 176.519 -0.083 0.000 1.160 63 W CA -0.249 57.137 57.345 0.068 0.000 1.218 63 W CB 0.787 30.326 29.460 0.133 0.000 1.205 63 W HN 0.294 nan 8.180 nan 0.000 0.559 64 H N 3.550 122.779 119.070 0.265 0.000 2.469 64 H HA 0.586 5.146 4.556 0.007 0.000 0.342 64 H C -0.278 175.171 175.328 0.202 0.000 1.115 64 H CA -0.631 55.512 56.048 0.159 0.000 1.204 64 H CB 1.683 31.487 29.762 0.070 0.000 1.492 64 H HN 0.220 nan 8.280 nan 0.000 0.499 65 M N 0.528 120.260 119.600 0.220 0.000 2.575 65 M HA 0.154 4.637 4.480 0.006 0.000 0.284 65 M C 1.106 177.479 176.300 0.122 0.000 1.253 65 M CA -0.803 54.596 55.300 0.165 0.000 0.861 65 M CB 2.443 35.108 32.600 0.108 0.000 1.733 65 M HN 0.564 nan 8.290 nan 0.000 0.462 66 T N -2.671 111.947 114.554 0.106 0.000 2.904 66 T HA 0.029 4.383 4.350 0.006 0.000 0.267 66 T C 0.762 175.506 174.700 0.073 0.000 1.059 66 T CA 0.949 63.102 62.100 0.088 0.000 1.137 66 T CB -0.072 68.849 68.868 0.088 0.000 0.879 66 T HN 0.701 nan 8.240 nan 0.000 0.467 67 S N 0.391 116.132 115.700 0.068 0.000 2.579 67 S HA 0.544 5.017 4.470 0.006 0.000 0.272 67 S C -2.602 172.025 174.600 0.045 0.000 1.141 67 S CA -1.324 56.911 58.200 0.058 0.000 0.843 67 S CB 1.777 65.021 63.200 0.074 0.000 1.122 67 S HN -0.117 nan 8.310 nan 0.000 0.468 68 P HA 0.048 nan 4.420 nan 0.000 0.216 68 P C -0.259 177.052 177.300 0.018 0.000 1.150 68 P CA 1.259 64.374 63.100 0.025 0.000 0.837 68 P CB 0.096 31.809 31.700 0.022 0.000 0.786 69 K N -0.814 119.600 120.400 0.023 0.000 2.701 69 K HA 0.286 4.610 4.320 0.006 0.000 0.212 69 K C -2.722 173.894 176.600 0.026 0.000 1.035 69 K CA -1.802 54.493 56.287 0.013 0.000 1.048 69 K CB 1.355 33.864 32.500 0.016 0.000 1.234 69 K HN -0.082 nan 8.250 nan 0.000 0.540 70 P HA -0.046 nan 4.420 nan 0.000 0.264 70 P C 0.181 177.467 177.300 -0.024 0.000 1.193 70 P CA 0.191 63.286 63.100 -0.009 0.000 0.763 70 P CB 0.468 32.130 31.700 -0.063 0.000 0.810 71 H N 1.172 120.256 119.070 0.023 0.000 2.457 71 H HA -0.126 4.433 4.556 0.005 0.000 0.294 71 H C 1.479 176.833 175.328 0.043 0.000 1.064 71 H CA 1.519 57.584 56.048 0.027 0.000 1.330 71 H CB -0.841 28.938 29.762 0.029 0.000 1.395 71 H HN 0.483 nan 8.280 nan 0.000 0.541 72 c N -0.436 117.776 118.600 -0.648 0.000 2.673 72 c HA 0.561 5.134 4.570 0.006 0.000 0.264 72 c C 0.691 174.726 174.090 -0.092 0.000 1.304 72 c CA -0.016 56.102 56.329 -0.351 0.000 1.727 72 c CB -0.488 41.782 42.510 -0.399 0.000 1.932 72 c HN 0.416 nan 8.230 nan 0.000 0.563 73 V N 1.470 121.307 119.914 -0.127 0.000 3.077 73 V HA 0.466 4.589 4.120 0.006 0.000 0.299 73 V C -2.050 173.948 176.094 -0.160 0.000 1.276 73 V CA -0.335 61.887 62.300 -0.130 0.000 0.993 73 V CB 1.992 33.733 31.823 -0.135 0.000 1.076 73 V HN 0.406 nan 8.190 nan 0.000 0.434 74 N N 2.685 121.285 118.700 -0.166 0.000 2.408 74 N HA 0.617 5.361 4.740 0.006 0.000 0.280 74 N C -0.543 174.799 175.510 -0.281 0.000 1.002 74 N CA 0.016 52.957 53.050 -0.182 0.000 0.907 74 N CB 1.961 40.379 38.487 -0.114 0.000 1.161 74 N HN 0.949 nan 8.380 nan 0.000 0.488 75 T N -0.999 113.320 114.554 -0.391 0.000 2.918 75 T HA 0.752 5.106 4.350 0.006 0.000 0.286 75 T C 0.129 174.674 174.700 -0.259 0.000 1.026 75 T CA -0.669 61.050 62.100 -0.635 0.000 1.031 75 T CB 1.514 69.459 68.868 -1.537 0.000 1.046 75 T HN 0.413 nan 8.240 nan 0.000 0.479 76 T N -1.595 112.954 114.554 -0.009 0.000 2.906 76 T HA 0.497 4.851 4.350 0.006 0.000 0.295 76 T C 1.148 176.081 174.700 0.389 0.000 1.075 76 T CA -0.334 61.854 62.100 0.148 0.000 1.005 76 T CB 1.495 70.407 68.868 0.074 0.000 1.136 76 T HN 0.763 nan 8.240 nan 0.000 0.498 77 S N -0.312 115.562 115.700 0.290 0.000 2.603 77 S HA -0.060 4.413 4.470 0.006 0.000 0.229 77 S C 1.033 175.793 174.600 0.267 0.000 0.972 77 S CA 0.629 59.028 58.200 0.331 0.000 0.935 77 S CB -0.708 62.621 63.200 0.216 0.000 0.769 77 S HN 0.852 nan 8.310 nan 0.000 0.536 78 D N 0.486 120.990 120.400 0.174 0.000 2.340 78 D HA 0.234 4.877 4.640 0.006 0.000 0.220 78 D C 1.422 177.730 176.300 0.014 0.000 1.039 78 D CA 0.594 54.660 54.000 0.111 0.000 0.866 78 D CB -0.749 40.086 40.800 0.057 0.000 0.913 78 D HN 0.546 nan 8.370 nan 0.000 0.523 79 G N 0.063 108.772 108.800 -0.152 0.000 2.157 79 G HA2 -0.279 3.684 3.960 0.006 0.000 0.239 79 G HA3 -0.279 3.684 3.960 0.006 0.000 0.239 79 G C 0.194 175.207 174.900 0.188 0.000 0.982 79 G CA 0.101 44.764 45.100 -0.728 0.000 0.650 79 G HN 0.457 nan 8.290 nan 0.000 0.527 80 K N -0.389 120.147 120.400 0.228 0.000 2.127 80 K HA 0.805 5.128 4.320 0.006 0.000 0.240 80 K C 0.130 176.873 176.600 0.238 0.000 1.024 80 K CA -0.207 56.219 56.287 0.230 0.000 0.918 80 K CB 1.207 33.728 32.500 0.035 0.000 1.108 80 K HN 0.689 nan 8.250 nan 0.000 0.485 81 L N -2.337 118.956 121.223 0.117 0.000 2.568 81 L HA 0.589 4.933 4.340 0.006 0.000 0.257 81 L C -1.420 175.417 176.870 -0.055 0.000 1.024 81 L CA -0.762 54.047 54.840 -0.052 0.000 0.854 81 L CB 1.721 43.696 42.059 -0.141 0.000 1.460 81 L HN 0.520 nan 8.230 nan 0.000 0.409 82 K N 1.869 122.204 120.400 -0.108 0.000 2.507 82 K HA 0.598 4.921 4.320 0.006 0.000 0.252 82 K C -1.121 175.408 176.600 -0.119 0.000 0.943 82 K CA -0.768 55.464 56.287 -0.090 0.000 0.808 82 K CB 1.372 33.832 32.500 -0.067 0.000 1.142 82 K HN 0.698 nan 8.250 nan 0.000 0.426 83 I N 6.205 126.689 120.570 -0.143 0.000 2.668 83 I HA -0.066 4.107 4.170 0.006 0.000 0.285 83 I C 1.137 177.217 176.117 -0.062 0.000 1.168 83 I CA 0.536 61.733 61.300 -0.171 0.000 1.424 83 I CB 0.297 38.149 38.000 -0.247 0.000 1.377 83 I HN 0.785 nan 8.210 nan 0.000 0.560 84 L N 4.123 125.332 121.223 -0.023 0.000 2.537 84 L HA 0.115 4.459 4.340 0.006 0.000 0.224 84 L C 0.637 177.554 176.870 0.078 0.000 1.065 84 L CA 0.235 55.088 54.840 0.021 0.000 0.860 84 L CB -0.012 42.054 42.059 0.013 0.000 1.086 84 L HN 0.555 nan 8.230 nan 0.000 0.482 85 Q N 0.699 120.577 119.800 0.129 0.000 2.341 85 Q HA 0.317 4.660 4.340 0.006 0.000 0.268 85 Q C -0.648 175.497 176.000 0.241 0.000 1.013 85 Q CA -0.235 55.680 55.803 0.187 0.000 0.798 85 Q CB 1.677 30.552 28.738 0.228 0.000 1.253 85 Q HN 0.002 nan 8.270 nan 0.000 0.457 86 S N 2.252 118.066 115.700 0.190 0.000 2.560 86 S HA 0.693 5.166 4.470 0.006 0.000 0.284 86 S C 0.104 174.809 174.600 0.175 0.000 1.327 86 S CA 0.553 58.870 58.200 0.195 0.000 1.055 86 S CB 0.502 63.825 63.200 0.206 0.000 0.868 86 S HN 0.897 nan 8.310 nan 0.000 0.506 87 G N 1.486 110.389 108.800 0.172 0.000 2.315 87 G HA2 0.353 4.317 3.960 0.006 0.000 0.294 87 G HA3 0.353 4.317 3.960 0.006 0.000 0.294 87 G C -1.290 173.651 174.900 0.069 0.000 1.300 87 G CA -0.936 44.197 45.100 0.055 0.000 0.843 87 G HN 0.570 nan 8.290 nan 0.000 0.527 88 T N 0.893 115.410 114.554 -0.062 0.000 2.794 88 T HA 0.568 4.922 4.350 0.006 0.000 0.296 88 T C -0.969 173.653 174.700 -0.130 0.000 0.949 88 T CA 0.498 62.586 62.100 -0.020 0.000 1.101 88 T CB 0.496 69.339 68.868 -0.042 0.000 0.905 88 T HN 0.347 nan 8.240 nan 0.000 0.516 89 Y N 1.436 121.772 120.300 0.060 0.000 2.524 89 Y HA 0.580 5.133 4.550 0.006 0.000 0.344 89 Y C -0.292 175.687 175.900 0.131 0.000 1.012 89 Y CA -1.443 56.716 58.100 0.098 0.000 1.068 89 Y CB 1.603 40.129 38.460 0.109 0.000 1.249 89 Y HN 0.416 nan 8.280 nan 0.000 0.468 90 L N 4.557 125.960 121.223 0.300 0.000 2.277 90 L HA 0.538 4.882 4.340 0.006 0.000 0.284 90 L C -1.084 176.039 176.870 0.420 0.000 1.028 90 L CA -0.411 54.599 54.840 0.285 0.000 0.835 90 L CB -0.030 42.139 42.059 0.183 0.000 1.215 90 L HN 0.464 nan 8.230 nan 0.000 0.425 91 I N 6.598 127.416 120.570 0.413 0.000 2.395 91 I HA 0.319 4.493 4.170 0.006 0.000 0.289 91 I C -0.424 175.937 176.117 0.406 0.000 1.023 91 I CA -0.428 61.095 61.300 0.373 0.000 1.350 91 I CB 0.571 38.721 38.000 0.251 0.000 1.409 91 I HN 0.698 nan 8.210 nan 0.000 0.507 92 Y N 3.899 124.351 120.300 0.252 0.000 2.715 92 Y HA 0.974 5.530 4.550 0.009 0.000 0.331 92 Y C -0.189 175.864 175.900 0.256 0.000 1.197 92 Y CA -0.972 57.264 58.100 0.226 0.000 1.079 92 Y CB 1.710 40.312 38.460 0.237 0.000 1.298 92 Y HN 0.685 nan 8.280 nan 0.000 0.477 93 G N 0.268 109.170 108.800 0.170 0.000 2.321 93 G HA2 0.411 4.374 3.960 0.006 0.000 0.298 93 G HA3 0.411 4.374 3.960 0.006 0.000 0.298 93 G C -2.536 172.193 174.900 -0.286 0.000 1.385 93 G CA -1.209 43.821 45.100 -0.116 0.000 0.856 93 G HN 0.738 nan 8.290 nan 0.000 0.584 94 Q N -0.619 118.741 119.800 -0.734 0.000 2.304 94 Q HA 0.574 4.918 4.340 0.006 0.000 0.270 94 Q C -1.028 174.876 176.000 -0.161 0.000 1.035 94 Q CA -0.852 54.734 55.803 -0.362 0.000 0.781 94 Q CB 3.173 31.710 28.738 -0.334 0.000 1.261 94 Q HN 0.426 nan 8.270 nan 0.000 0.444 95 V N 4.417 124.350 119.914 0.032 0.000 2.347 95 V HA 0.358 4.481 4.120 0.006 0.000 0.280 95 V C -0.243 175.965 176.094 0.191 0.000 1.021 95 V CA -0.598 61.793 62.300 0.152 0.000 0.847 95 V CB 1.088 33.043 31.823 0.220 0.000 0.990 95 V HN 0.643 nan 8.190 nan 0.000 0.444 96 I N 8.069 128.719 120.570 0.133 0.000 2.304 96 I HA 0.398 4.572 4.170 0.006 0.000 0.291 96 I C -2.206 173.933 176.117 0.037 0.000 1.018 96 I CA -2.403 58.948 61.300 0.086 0.000 1.260 96 I CB 1.555 39.594 38.000 0.065 0.000 1.390 96 I HN 0.375 nan 8.210 nan 0.000 0.475 97 P HA 0.209 nan 4.420 nan 0.000 0.281 97 P C -0.219 177.033 177.300 -0.081 0.000 1.249 97 P CA -0.301 62.649 63.100 -0.249 0.000 0.810 97 P CB 1.592 32.836 31.700 -0.760 0.000 1.008 98 V N -0.905 119.004 119.914 -0.009 0.000 3.096 98 V HA 0.153 4.276 4.120 0.006 0.000 0.306 98 V C 0.666 176.793 176.094 0.055 0.000 1.088 98 V CA -0.412 61.930 62.300 0.070 0.000 1.129 98 V CB -0.210 31.690 31.823 0.127 0.000 1.014 98 V HN 0.504 nan 8.190 nan 0.000 0.486 99 D N 1.985 122.465 120.400 0.134 0.000 2.571 99 D HA -0.035 4.608 4.640 0.006 0.000 0.231 99 D C 1.228 177.425 176.300 -0.173 0.000 1.133 99 D CA 0.375 54.357 54.000 -0.030 0.000 0.862 99 D CB 0.857 41.608 40.800 -0.081 0.000 1.179 99 D HN 0.705 nan 8.370 nan 0.000 0.474 100 K N 2.887 123.128 120.400 -0.265 0.000 2.160 100 K HA -0.207 4.117 4.320 0.006 0.000 0.206 100 K C 1.832 178.220 176.600 -0.353 0.000 1.047 100 K CA 1.165 57.213 56.287 -0.398 0.000 0.930 100 K CB -0.073 32.215 32.500 -0.354 0.000 0.720 100 K HN 0.526 nan 8.250 nan 0.000 0.450 101 K N 0.132 120.302 120.400 -0.383 0.000 2.442 101 K HA -0.143 4.181 4.320 0.006 0.000 0.198 101 K C 1.022 177.381 176.600 -0.401 0.000 1.042 101 K CA 1.296 57.341 56.287 -0.403 0.000 0.958 101 K CB -0.127 32.101 32.500 -0.454 0.000 0.766 101 K HN 0.282 nan 8.250 nan 0.000 0.474 102 Y N 1.231 121.467 120.300 -0.105 0.000 2.500 102 Y HA 0.196 4.749 4.550 0.005 0.000 0.270 102 Y C 0.624 176.486 175.900 -0.064 0.000 1.134 102 Y CA -1.036 57.023 58.100 -0.069 0.000 1.293 102 Y CB 0.371 38.802 38.460 -0.049 0.000 1.063 102 Y HN -0.083 nan 8.280 nan 0.000 0.534 103 I N 2.054 122.615 120.570 -0.014 0.000 2.742 103 I HA -0.119 4.055 4.170 0.006 0.000 0.287 103 I C 0.961 177.091 176.117 0.022 0.000 1.186 103 I CA 0.518 61.809 61.300 -0.016 0.000 1.417 103 I CB 0.872 38.736 38.000 -0.227 0.000 1.377 103 I HN 0.235 nan 8.210 nan 0.000 0.556 104 K N 4.346 124.793 120.400 0.078 0.000 2.063 104 K HA -0.044 4.279 4.320 0.006 0.000 0.204 104 K C 0.432 177.072 176.600 0.067 0.000 1.039 104 K CA 0.589 56.912 56.287 0.061 0.000 0.957 104 K CB 0.086 32.622 32.500 0.061 0.000 0.764 104 K HN 0.826 nan 8.250 nan 0.000 0.447 105 D N -1.032 119.431 120.400 0.105 0.000 2.380 105 D HA -0.040 4.603 4.640 0.006 0.000 0.254 105 D C 0.317 176.700 176.300 0.138 0.000 1.288 105 D CA -0.130 53.938 54.000 0.114 0.000 1.008 105 D CB 0.288 41.159 40.800 0.119 0.000 1.099 105 D HN -0.079 nan 8.370 nan 0.000 0.537 106 N N -1.742 117.039 118.700 0.134 0.000 2.187 106 N HA 0.216 4.960 4.740 0.006 0.000 0.212 106 N C -0.902 174.719 175.510 0.185 0.000 1.152 106 N CA -0.250 52.880 53.050 0.134 0.000 0.872 106 N CB 0.405 38.944 38.487 0.087 0.000 1.025 106 N HN 0.573 nan 8.380 nan 0.000 0.514 107 A N 1.466 124.437 122.820 0.250 0.000 2.440 107 A HA 0.387 4.710 4.320 0.006 0.000 0.251 107 A C -2.144 175.698 177.584 0.429 0.000 1.089 107 A CA -0.874 51.338 52.037 0.293 0.000 0.779 107 A CB -0.091 19.058 19.000 0.249 0.000 1.022 107 A HN 0.171 nan 8.150 nan 0.000 0.492 108 P HA 0.139 nan 4.420 nan 0.000 0.274 108 P C -0.590 176.782 177.300 0.121 0.000 1.237 108 P CA -0.313 62.909 63.100 0.202 0.000 0.793 108 P CB 0.410 32.169 31.700 0.097 0.000 0.977 109 F N 2.657 122.276 119.950 -0.551 0.000 2.494 109 F HA 0.244 4.773 4.527 0.004 0.000 0.351 109 F C -0.754 174.885 175.800 -0.268 0.000 1.205 109 F CA -0.251 57.336 58.000 -0.688 0.000 1.125 109 F CB -0.409 37.670 39.000 -1.536 0.000 1.268 109 F HN -0.074 nan 8.300 nan 0.000 0.593 110 V N 6.494 126.218 119.914 -0.318 0.000 2.656 110 V HA 0.564 4.687 4.120 0.006 0.000 0.307 110 V C -0.795 175.115 176.094 -0.307 0.000 1.051 110 V CA -0.888 61.224 62.300 -0.315 0.000 0.893 110 V CB 2.032 33.782 31.823 -0.121 0.000 0.999 110 V HN 0.375 nan 8.190 nan 0.000 0.426 111 V N 4.595 124.306 119.914 -0.338 0.000 2.588 111 V HA 0.555 4.679 4.120 0.006 0.000 0.304 111 V C -0.620 175.331 176.094 -0.239 0.000 1.042 111 V CA -0.586 61.577 62.300 -0.230 0.000 0.877 111 V CB 1.955 33.646 31.823 -0.221 0.000 0.996 111 V HN 0.947 nan 8.190 nan 0.000 0.425 112 Q N 3.696 123.338 119.800 -0.265 0.000 2.375 112 Q HA 0.675 5.018 4.340 0.006 0.000 0.271 112 Q C -1.326 174.454 176.000 -0.366 0.000 1.074 112 Q CA -0.652 54.972 55.803 -0.297 0.000 0.808 112 Q CB 3.277 31.858 28.738 -0.260 0.000 1.327 112 Q HN 0.642 nan 8.270 nan 0.000 0.441 113 I N 2.207 122.535 120.570 -0.403 0.000 2.339 113 I HA 0.306 4.480 4.170 0.006 0.000 0.290 113 I C -1.062 174.737 176.117 -0.530 0.000 0.994 113 I CA -0.702 60.334 61.300 -0.440 0.000 1.191 113 I CB 0.660 38.430 38.000 -0.383 0.000 1.343 113 I HN 0.494 nan 8.210 nan 0.000 0.458 114 Y N 5.207 125.077 120.300 -0.717 0.000 2.342 114 Y HA 0.341 4.894 4.550 0.006 0.000 0.334 114 Y C 0.266 175.843 175.900 -0.538 0.000 1.067 114 Y CA -0.514 57.156 58.100 -0.717 0.000 1.128 114 Y CB 1.528 39.240 38.460 -1.248 0.000 1.200 114 Y HN 0.400 nan 8.280 nan 0.000 0.464 115 K N 4.940 125.213 120.400 -0.212 0.000 2.316 115 K HA 0.325 4.648 4.320 0.006 0.000 0.267 115 K C -0.236 176.376 176.600 0.020 0.000 1.025 115 K CA -0.322 55.901 56.287 -0.107 0.000 0.896 115 K CB 0.266 32.678 32.500 -0.146 0.000 1.124 115 K HN 0.798 nan 8.250 nan 0.000 0.451 116 K N 1.967 122.438 120.400 0.117 0.000 2.844 116 K HA -0.315 4.009 4.320 0.006 0.000 0.177 116 K C 0.419 177.169 176.600 0.249 0.000 0.804 116 K CA 1.827 58.213 56.287 0.164 0.000 0.458 116 K CB -1.131 31.415 32.500 0.077 0.000 0.759 116 K HN 0.622 nan 8.250 nan 0.000 0.761 117 N N 1.430 120.233 118.700 0.171 0.000 2.197 117 N HA 0.084 4.827 4.740 0.006 0.000 0.201 117 N C -0.868 174.793 175.510 0.252 0.000 1.148 117 N CA 0.431 53.605 53.050 0.207 0.000 0.883 117 N CB 0.445 38.995 38.487 0.104 0.000 1.012 117 N HN 0.278 nan 8.380 nan 0.000 0.507 118 D N 0.846 121.317 120.400 0.118 0.000 2.168 118 D HA 0.181 4.825 4.640 0.006 0.000 0.246 118 D C 0.240 176.361 176.300 -0.300 0.000 1.050 118 D CA -0.420 53.556 54.000 -0.040 0.000 0.857 118 D CB 2.810 43.573 40.800 -0.062 0.000 1.169 118 D HN -0.270 nan 8.370 nan 0.000 0.453 119 V N 2.604 122.159 119.914 -0.599 0.000 2.617 119 V HA -0.118 4.005 4.120 0.006 0.000 0.304 119 V C 1.327 177.133 176.094 -0.481 0.000 1.040 119 V CA 0.282 62.067 62.300 -0.857 0.000 1.149 119 V CB 0.755 32.159 31.823 -0.698 0.000 0.914 119 V HN 0.471 nan 8.190 nan 0.000 0.487 120 L N 3.382 124.315 121.223 -0.484 0.000 2.500 120 L HA 0.373 4.716 4.340 0.006 0.000 0.219 120 L C 0.673 177.355 176.870 -0.313 0.000 1.057 120 L CA 1.238 55.849 54.840 -0.381 0.000 0.854 120 L CB 0.223 41.990 42.059 -0.487 0.000 1.078 120 L HN 0.798 nan 8.230 nan 0.000 0.480 121 Q N -0.536 119.066 119.800 -0.329 0.000 2.284 121 Q HA 0.387 4.731 4.340 0.006 0.000 0.269 121 Q C -1.560 174.296 176.000 -0.240 0.000 1.026 121 Q CA -0.369 55.306 55.803 -0.213 0.000 0.831 121 Q CB 1.942 30.593 28.738 -0.147 0.000 1.322 121 Q HN 0.082 nan 8.270 nan 0.000 0.419 122 T N 4.399 118.843 114.554 -0.182 0.000 2.786 122 T HA 0.579 4.933 4.350 0.006 0.000 0.283 122 T C -0.725 173.889 174.700 -0.143 0.000 0.992 122 T CA -0.361 61.631 62.100 -0.180 0.000 0.954 122 T CB 0.389 69.160 68.868 -0.161 0.000 0.934 122 T HN 0.417 nan 8.240 nan 0.000 0.440 123 L N 4.546 125.669 121.223 -0.166 0.000 2.370 123 L HA 0.817 5.160 4.340 0.006 0.000 0.266 123 L C -0.355 176.389 176.870 -0.209 0.000 1.002 123 L CA -1.093 53.654 54.840 -0.155 0.000 0.818 123 L CB 1.966 43.938 42.059 -0.145 0.000 1.325 123 L HN 0.625 nan 8.230 nan 0.000 0.418 124 M N 1.648 121.147 119.600 -0.168 0.000 2.490 124 M HA 0.605 5.089 4.480 0.006 0.000 0.286 124 M C -1.923 174.329 176.300 -0.079 0.000 1.185 124 M CA -0.638 54.549 55.300 -0.188 0.000 0.912 124 M CB 2.506 35.021 32.600 -0.142 0.000 1.744 124 M HN 0.617 nan 8.290 nan 0.000 0.494 125 N N -0.593 118.099 118.700 -0.014 0.000 3.277 125 N HA 0.335 5.079 4.740 0.006 0.000 0.278 125 N C -1.743 173.804 175.510 0.061 0.000 1.544 125 N CA -0.697 52.386 53.050 0.054 0.000 0.869 125 N CB 0.614 39.154 38.487 0.089 0.000 1.584 125 N HN 0.701 nan 8.380 nan 0.000 0.564 126 D N -0.221 120.230 120.400 0.084 0.000 2.801 126 D HA 0.248 4.891 4.640 0.006 0.000 0.232 126 D C -0.597 175.829 176.300 0.210 0.000 1.128 126 D CA -0.283 53.805 54.000 0.147 0.000 1.003 126 D CB -1.332 39.541 40.800 0.122 0.000 1.110 126 D HN 0.487 nan 8.370 nan 0.000 0.477 127 F N -0.195 119.727 119.950 -0.045 0.000 2.943 127 F HA -0.322 4.208 4.527 0.005 0.000 0.258 127 F C 0.799 176.415 175.800 -0.305 0.000 0.995 127 F CA 0.693 58.448 58.000 -0.408 0.000 0.896 127 F CB -1.477 37.277 39.000 -0.410 0.000 0.821 127 F HN 0.305 nan 8.300 nan 0.000 0.828 128 Q N -0.153 119.626 119.800 -0.035 0.000 2.495 128 Q HA 0.626 4.969 4.340 0.006 0.000 0.283 128 Q C 0.394 176.440 176.000 0.077 0.000 1.097 128 Q CA -1.546 54.271 55.803 0.022 0.000 0.836 128 Q CB 2.360 31.134 28.738 0.061 0.000 1.426 128 Q HN 0.370 nan 8.270 nan 0.000 0.459 129 I N 1.409 122.022 120.570 0.071 0.000 2.880 129 I HA -0.108 4.065 4.170 0.006 0.000 0.296 129 I C -1.131 175.068 176.117 0.137 0.000 1.220 129 I CA 0.369 61.727 61.300 0.098 0.000 1.435 129 I CB 0.331 38.376 38.000 0.074 0.000 1.339 129 I HN 0.409 nan 8.210 nan 0.000 0.583 130 L N 10.026 131.340 121.223 0.151 0.000 2.492 130 L HA 0.564 4.907 4.340 0.006 0.000 0.258 130 L C -2.484 174.425 176.870 0.065 0.000 1.028 130 L CA -1.902 53.012 54.840 0.123 0.000 0.900 130 L CB 1.001 43.156 42.059 0.160 0.000 1.191 130 L HN 0.375 nan 8.230 nan 0.000 0.459 131 P HA 0.268 nan 4.420 nan 0.000 0.268 131 P C -0.542 176.784 177.300 0.042 0.000 1.205 131 P CA 0.171 63.300 63.100 0.049 0.000 0.771 131 P CB 0.606 32.349 31.700 0.072 0.000 0.858 132 I N -1.780 118.819 120.570 0.048 0.000 3.108 132 I HA 0.893 5.066 4.170 0.006 0.000 0.312 132 I C 0.494 176.670 176.117 0.098 0.000 1.095 132 I CA -0.723 60.599 61.300 0.037 0.000 1.000 132 I CB 1.863 39.853 38.000 -0.016 0.000 1.229 132 I HN 0.662 nan 8.210 nan 0.000 0.454 133 G N 1.600 110.464 108.800 0.107 0.000 2.475 133 G HA2 0.401 4.364 3.960 0.006 0.000 0.223 133 G HA3 0.401 4.364 3.960 0.006 0.000 0.223 133 G C 0.020 175.074 174.900 0.258 0.000 1.201 133 G CA -0.085 45.147 45.100 0.219 0.000 0.962 133 G HN 2.530 nan 8.290 nan 0.000 0.586 134 G N -3.102 105.846 108.800 0.247 0.000 2.346 134 G HA2 0.484 4.447 3.960 0.006 0.000 0.294 134 G HA3 0.484 4.447 3.960 0.006 0.000 0.294 134 G C -0.793 174.072 174.900 -0.058 0.000 1.294 134 G CA 0.442 45.559 45.100 0.029 0.000 0.962 134 G HN 1.842 nan 8.290 nan 0.000 0.508 135 V N 0.872 120.630 119.914 -0.260 0.000 2.488 135 V HA 0.591 4.714 4.120 0.006 0.000 0.277 135 V C -0.646 175.156 176.094 -0.487 0.000 1.046 135 V CA 0.170 62.349 62.300 -0.202 0.000 0.986 135 V CB 0.207 31.953 31.823 -0.128 0.000 0.989 135 V HN 0.592 nan 8.190 nan 0.000 0.475 136 Y N 1.914 122.256 120.300 0.071 0.000 2.457 136 Y HA 0.416 4.970 4.550 0.007 0.000 0.343 136 Y C 0.235 176.170 175.900 0.058 0.000 0.994 136 Y CA -1.094 57.033 58.100 0.046 0.000 1.031 136 Y CB 1.565 40.041 38.460 0.027 0.000 1.246 136 Y HN 0.461 nan 8.280 nan 0.000 0.449 137 E N 4.156 124.447 120.200 0.152 0.000 2.265 137 E HA 0.273 4.626 4.350 0.006 0.000 0.272 137 E C -0.870 175.702 176.600 -0.046 0.000 1.067 137 E CA 0.168 56.593 56.400 0.042 0.000 0.900 137 E CB 0.485 30.177 29.700 -0.013 0.000 1.017 137 E HN 0.553 nan 8.360 nan 0.000 0.431 138 L N 3.099 124.287 121.223 -0.058 0.000 2.323 138 L HA 0.451 4.794 4.340 0.006 0.000 0.265 138 L C 0.192 176.862 176.870 -0.334 0.000 1.012 138 L CA -0.977 53.753 54.840 -0.184 0.000 0.820 138 L CB 1.674 43.641 42.059 -0.153 0.000 1.334 138 L HN 0.380 nan 8.230 nan 0.000 0.427 139 H N 0.413 119.506 119.070 0.037 0.000 2.524 139 H HA 0.406 4.966 4.556 0.007 0.000 0.353 139 H C -0.292 175.044 175.328 0.015 0.000 1.136 139 H CA -0.893 55.180 56.048 0.042 0.000 1.193 139 H CB 2.053 31.833 29.762 0.031 0.000 1.558 139 H HN 0.758 nan 8.280 nan 0.000 0.515 140 A N 1.367 124.283 122.820 0.159 0.000 2.581 140 A HA 0.260 4.584 4.320 0.006 0.000 0.257 140 A C 1.469 179.091 177.584 0.064 0.000 1.022 140 A CA 1.374 53.464 52.037 0.088 0.000 0.812 140 A CB -0.922 18.131 19.000 0.088 0.000 0.918 140 A HN 1.098 nan 8.150 nan 0.000 0.516 141 G N 2.200 111.015 108.800 0.024 0.000 2.307 141 G HA2 -0.177 3.786 3.960 0.006 0.000 0.210 141 G HA3 -0.177 3.786 3.960 0.006 0.000 0.210 141 G C -0.089 174.814 174.900 0.005 0.000 1.005 141 G CA 0.098 45.206 45.100 0.013 0.000 0.634 141 G HN 0.806 nan 8.290 nan 0.000 0.496 142 D N 2.656 123.059 120.400 0.006 0.000 2.412 142 D HA 0.183 4.826 4.640 0.006 0.000 0.257 142 D C 0.333 176.618 176.300 -0.024 0.000 1.217 142 D CA 0.241 54.237 54.000 -0.007 0.000 0.897 142 D CB 0.209 40.992 40.800 -0.028 0.000 1.132 142 D HN 0.428 nan 8.370 nan 0.000 0.493 143 N N 3.182 121.892 118.700 0.018 0.000 2.470 143 N HA 0.136 4.880 4.740 0.006 0.000 0.268 143 N C -0.087 175.491 175.510 0.113 0.000 1.136 143 N CA -0.225 52.859 53.050 0.056 0.000 0.961 143 N CB 1.540 40.069 38.487 0.071 0.000 1.067 143 N HN 0.283 nan 8.380 nan 0.000 0.468 144 I N 3.245 123.866 120.570 0.085 0.000 2.378 144 I HA 0.379 4.552 4.170 0.006 0.000 0.291 144 I C -0.260 175.945 176.117 0.147 0.000 0.992 144 I CA -0.716 60.604 61.300 0.034 0.000 1.154 144 I CB 0.386 38.353 38.000 -0.055 0.000 1.315 144 I HN 0.521 nan 8.210 nan 0.000 0.448 145 Y N 4.796 125.020 120.300 -0.127 0.000 2.689 145 Y HA 0.752 5.306 4.550 0.006 0.000 0.333 145 Y C -1.960 173.736 175.900 -0.339 0.000 1.208 145 Y CA -1.436 56.539 58.100 -0.208 0.000 1.055 145 Y CB 1.179 39.537 38.460 -0.170 0.000 1.304 145 Y HN 0.218 nan 8.280 nan 0.000 0.455 146 L N 2.608 123.525 121.223 -0.510 0.000 2.329 146 L HA 0.567 4.910 4.340 0.006 0.000 0.279 146 L C -0.533 175.924 176.870 -0.688 0.000 1.014 146 L CA -0.680 53.697 54.840 -0.770 0.000 0.814 146 L CB 1.887 43.178 42.059 -1.280 0.000 1.257 146 L HN 0.707 nan 8.230 nan 0.000 0.424 147 K N 2.704 122.751 120.400 -0.588 0.000 2.376 147 K HA 0.567 4.891 4.320 0.006 0.000 0.257 147 K C -1.493 174.812 176.600 -0.492 0.000 0.939 147 K CA -0.520 55.489 56.287 -0.464 0.000 0.809 147 K CB 0.999 33.413 32.500 -0.143 0.000 1.121 147 K HN 0.247 nan 8.250 nan 0.000 0.425 148 F N 1.957 121.870 119.950 -0.063 0.000 2.399 148 F HA 0.272 4.802 4.527 0.005 0.000 0.328 148 F C 1.548 177.333 175.800 -0.025 0.000 1.084 148 F CA -1.003 56.967 58.000 -0.050 0.000 1.053 148 F CB 0.733 39.736 39.000 0.005 0.000 1.209 148 F HN 0.560 nan 8.300 nan 0.000 0.502 149 N N -0.010 118.801 118.700 0.185 0.000 2.188 149 N HA -0.107 4.636 4.740 0.006 0.000 0.184 149 N C -0.230 175.307 175.510 0.045 0.000 1.018 149 N CA 0.992 54.109 53.050 0.112 0.000 0.858 149 N CB 0.164 38.743 38.487 0.153 0.000 0.989 149 N HN 0.415 nan 8.380 nan 0.000 0.426 150 S N -1.001 114.686 115.700 -0.022 0.000 2.706 150 S HA 0.319 4.793 4.470 0.006 0.000 0.270 150 S C 0.241 174.771 174.600 -0.116 0.000 1.163 150 S CA -0.671 57.394 58.200 -0.225 0.000 1.042 150 S CB 0.722 63.450 63.200 -0.786 0.000 1.079 150 S HN -0.009 nan 8.310 nan 0.000 0.474 151 K N 2.196 122.603 120.400 0.012 0.000 2.218 151 K HA -0.094 4.230 4.320 0.006 0.000 0.205 151 K C 0.876 177.463 176.600 -0.022 0.000 1.046 151 K CA 1.745 58.047 56.287 0.025 0.000 0.933 151 K CB -0.003 32.548 32.500 0.085 0.000 0.728 151 K HN 0.508 nan 8.250 nan 0.000 0.454 152 D N -0.742 119.637 120.400 -0.036 0.000 2.310 152 D HA -0.094 4.550 4.640 0.006 0.000 0.212 152 D C 1.142 177.519 176.300 0.129 0.000 0.965 152 D CA 0.927 54.939 54.000 0.020 0.000 0.879 152 D CB -0.097 40.715 40.800 0.020 0.000 0.921 152 D HN 0.477 nan 8.370 nan 0.000 0.510 153 H N -0.753 118.382 119.070 0.108 0.000 2.524 153 H HA 0.029 4.588 4.556 0.006 0.000 0.282 153 H C 0.293 175.661 175.328 0.066 0.000 1.016 153 H CA -0.090 56.059 56.048 0.170 0.000 1.270 153 H CB 0.515 30.489 29.762 0.353 0.000 1.394 153 H HN 0.044 nan 8.280 nan 0.000 0.568 154 I N 1.808 122.434 120.570 0.094 0.000 2.331 154 I HA 0.041 4.214 4.170 0.006 0.000 0.292 154 I C 0.372 176.481 176.117 -0.013 0.000 0.998 154 I CA -0.297 60.990 61.300 -0.021 0.000 1.267 154 I CB 1.233 39.078 38.000 -0.258 0.000 1.386 154 I HN 0.224 nan 8.210 nan 0.000 0.476 155 Q N 6.560 126.361 119.800 0.001 0.000 2.369 155 Q HA 0.113 4.456 4.340 0.006 0.000 0.247 155 Q C 0.632 176.635 176.000 0.006 0.000 1.083 155 Q CA -0.199 55.602 55.803 -0.003 0.000 0.905 155 Q CB 0.735 29.477 28.738 0.007 0.000 1.305 155 Q HN 0.547 nan 8.270 nan 0.000 0.465 156 K N 1.820 122.219 120.400 -0.002 0.000 2.113 156 K HA -0.162 4.161 4.320 0.006 0.000 0.208 156 K C 1.677 178.281 176.600 0.007 0.000 1.047 156 K CA 1.878 58.171 56.287 0.010 0.000 0.928 156 K CB -0.004 32.498 32.500 0.003 0.000 0.716 156 K HN 0.568 nan 8.250 nan 0.000 0.446 157 T N 1.868 116.421 114.554 -0.002 0.000 2.565 157 T HA -0.163 4.191 4.350 0.006 0.000 0.265 157 T C 1.308 176.019 174.700 0.019 0.000 1.082 157 T CA 1.728 63.825 62.100 -0.004 0.000 1.173 157 T CB -0.197 68.667 68.868 -0.007 0.000 0.864 157 T HN 0.222 nan 8.240 nan 0.000 0.425 158 N N 1.013 119.746 118.700 0.055 0.000 2.273 158 N HA 0.142 4.886 4.740 0.006 0.000 0.231 158 N C -0.630 175.003 175.510 0.205 0.000 1.134 158 N CA 0.112 53.232 53.050 0.116 0.000 0.856 158 N CB 0.645 39.198 38.487 0.110 0.000 1.068 158 N HN 0.289 nan 8.380 nan 0.000 0.510 159 T N 1.492 116.137 114.554 0.152 0.000 2.744 159 T HA 0.396 4.750 4.350 0.006 0.000 0.291 159 T C -0.475 174.349 174.700 0.206 0.000 0.957 159 T CA -0.196 62.000 62.100 0.160 0.000 1.002 159 T CB 0.298 69.256 68.868 0.150 0.000 0.919 159 T HN 0.219 nan 8.240 nan 0.000 0.468 160 Y N 0.497 120.876 120.300 0.132 0.000 2.597 160 Y HA 0.828 5.380 4.550 0.003 0.000 0.340 160 Y C -1.446 174.569 175.900 0.192 0.000 1.097 160 Y CA -2.037 56.065 58.100 0.004 0.000 1.037 160 Y CB 1.143 39.569 38.460 -0.056 0.000 1.305 160 Y HN 0.802 nan 8.280 nan 0.000 0.463 161 W N 0.631 121.985 121.300 0.090 0.000 3.005 161 W HA 0.917 5.580 4.660 0.004 0.000 0.343 161 W C -0.791 175.616 176.519 -0.186 0.000 1.243 161 W CA -1.036 56.205 57.345 -0.173 0.000 1.186 161 W CB 1.047 30.433 29.460 -0.122 0.000 1.453 161 W HN 1.190 nan 8.180 nan 0.000 0.575 162 G N 0.216 108.905 108.800 -0.185 0.000 2.356 162 G HA2 0.585 4.548 3.960 0.006 0.000 0.281 162 G HA3 0.585 4.548 3.960 0.006 0.000 0.281 162 G C -1.977 173.023 174.900 0.167 0.000 1.246 162 G CA -0.285 44.937 45.100 0.204 0.000 0.889 162 G HN 1.426 nan 8.290 nan 0.000 0.486 163 I N -1.873 118.990 120.570 0.489 0.000 3.095 163 I HA 0.901 5.075 4.170 0.006 0.000 0.310 163 I C -0.964 175.483 176.117 0.552 0.000 1.196 163 I CA -1.401 60.225 61.300 0.543 0.000 0.985 163 I CB 2.349 40.572 38.000 0.371 0.000 1.250 163 I HN 0.829 nan 8.210 nan 0.000 0.446 164 I N 3.457 124.302 120.570 0.459 0.000 2.499 164 I HA 0.556 4.729 4.170 0.006 0.000 0.288 164 I C -1.386 174.811 176.117 0.133 0.000 1.048 164 I CA -1.085 60.372 61.300 0.262 0.000 1.062 164 I CB 1.709 39.790 38.000 0.135 0.000 1.238 164 I HN 0.847 nan 8.210 nan 0.000 0.426 165 L N 8.029 129.223 121.223 -0.048 0.000 2.462 165 L HA 0.342 4.686 4.340 0.006 0.000 0.272 165 L C -0.593 176.129 176.870 -0.247 0.000 1.166 165 L CA 0.848 55.393 54.840 -0.492 0.000 0.880 165 L CB 0.469 42.307 42.059 -0.370 0.000 1.142 165 L HN 0.684 nan 8.230 nan 0.000 0.473 166 M N 7.813 127.247 119.600 -0.275 0.000 2.233 166 M HA 0.410 4.893 4.480 0.006 0.000 0.355 166 M C -1.888 174.354 176.300 -0.095 0.000 1.191 166 M CA -1.714 53.512 55.300 -0.123 0.000 1.101 166 M CB 1.192 33.742 32.600 -0.084 0.000 1.592 166 M HN 0.584 nan 8.290 nan 0.000 0.461 167 P HA 0.160 nan 4.420 nan 0.000 0.277 167 P C -1.171 176.112 177.300 -0.027 0.000 1.271 167 P CA -0.368 62.716 63.100 -0.028 0.000 0.795 167 P CB 0.512 32.211 31.700 -0.001 0.000 1.101 168 D N 0.250 120.637 120.400 -0.022 0.000 2.339 168 D HA 0.180 4.824 4.640 0.006 0.000 0.245 168 D C -0.038 176.250 176.300 -0.020 0.000 1.115 168 D CA 0.151 54.131 54.000 -0.032 0.000 0.917 168 D CB 0.893 41.665 40.800 -0.047 0.000 1.192 168 D HN 0.258 nan 8.370 nan 0.000 0.428 169 L N 2.738 123.942 121.223 -0.032 0.000 2.506 169 L HA 0.208 4.552 4.340 0.006 0.000 0.247 169 L C -1.547 175.280 176.870 -0.071 0.000 1.141 169 L CA -1.219 53.615 54.840 -0.010 0.000 0.973 169 L CB 0.979 43.040 42.059 0.003 0.000 1.319 169 L HN 0.191 nan 8.230 nan 0.000 0.455 170 P HA 0.064 nan 4.420 nan 0.000 0.240 170 P C -0.096 176.906 177.300 -0.498 0.000 1.190 170 P CA 0.540 63.396 63.100 -0.406 0.000 0.781 170 P CB 0.165 31.477 31.700 -0.646 0.000 0.931 171 F N 0.232 120.178 119.950 -0.006 0.000 2.415 171 F HA 0.391 4.921 4.527 0.005 0.000 0.348 171 F C 0.927 176.724 175.800 -0.006 0.000 1.119 171 F CA -0.869 57.128 58.000 -0.005 0.000 1.069 171 F CB 0.842 39.839 39.000 -0.005 0.000 1.124 171 F HN -0.289 nan 8.300 nan 0.000 0.472 172 I N 0.824 121.485 120.570 0.152 0.000 3.100 172 I HA 0.524 4.697 4.170 0.006 0.000 0.312 172 I C 0.369 176.529 176.117 0.072 0.000 1.063 172 I CA -0.855 60.489 61.300 0.075 0.000 1.031 172 I CB 1.958 39.975 38.000 0.029 0.000 1.243 172 I HN 0.714 nan 8.210 nan 0.000 0.483 173 S N 0.000 115.726 115.700 0.043 0.000 2.498 173 S HA 0.000 4.473 4.470 0.006 0.000 0.327 173 S CA 0.000 58.220 58.200 0.033 0.000 1.107 173 S CB 0.000 63.219 63.200 0.032 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517