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 3c2q_1_B DATA FIRST_RESID 78 DATA SEQUENCE IENANLKPAL KDSVLPDGFY STTNHPTHVK VNDEWIEVAN PKXDAVIVVY DATA SEQUENCE PEEKRAETKV IRKVKKGDFV LIGHNGIRVX PPEKSREAGQ LFEFXNSEVS DATA SEQUENCE SEKPKEAIIK RIAKEXHEIR EEYKKTGTGG IAIVGGPAII HTGGGPALAK DATA SEQUENCE XVELGYIQAI LAGNALATHD IESALYGTSL GVNIKTAKPV TGGHKHHIYA DATA SEQUENCE INAINDAGNI KNAVESGVLK EGIXYQCIKN NIPYVLAGSI RDDGPIPDVI DATA SEQUENCE TDSXVAQDKX RTTVXDKKXV IXLSTLLHSV ATGNLXPSYI KTVCVDIQPS DATA SEQUENCE TVTKLXDRGT SQAIGVVTDV GVFLVLLLKE LERLEL 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 78 I HA 0.000 nan 4.170 nan 0.000 0.288 78 I C 0.000 176.102 176.117 -0.025 0.000 1.063 78 I CA 0.000 61.339 61.300 0.065 0.000 1.566 78 I CB 0.000 38.121 38.000 0.201 0.000 1.214 79 E N 4.208 124.392 120.200 -0.026 0.000 2.467 79 E HA 0.053 4.401 4.350 -0.005 0.000 0.264 79 E C 0.055 176.573 176.600 -0.137 0.000 1.020 79 E CA -0.106 56.255 56.400 -0.064 0.000 0.945 79 E CB 0.772 30.450 29.700 -0.037 0.000 0.942 79 E HN 0.310 nan 8.360 nan 0.000 0.449 80 N N 0.669 119.277 118.700 -0.154 0.000 2.479 80 N HA 0.086 4.824 4.740 -0.005 0.000 0.257 80 N C -0.448 174.969 175.510 -0.154 0.000 1.232 80 N CA -0.043 52.887 53.050 -0.200 0.000 0.920 80 N CB 0.866 39.248 38.487 -0.174 0.000 1.105 80 N HN 0.513 nan 8.380 nan 0.000 0.444 81 A N 2.125 124.844 122.820 -0.169 0.000 2.483 81 A HA 0.079 4.396 4.320 -0.005 0.000 0.238 81 A C 0.218 177.746 177.584 -0.093 0.000 1.070 81 A CA -0.126 51.841 52.037 -0.115 0.000 0.770 81 A CB -0.249 18.683 19.000 -0.113 0.000 1.008 81 A HN 0.732 nan 8.150 nan 0.000 0.497 82 N N 0.269 118.934 118.700 -0.059 0.000 2.488 82 N HA 0.509 5.246 4.740 -0.005 0.000 0.274 82 N C -0.979 174.514 175.510 -0.030 0.000 1.111 82 N CA 0.015 53.039 53.050 -0.042 0.000 0.974 82 N CB 0.788 39.268 38.487 -0.011 0.000 1.089 82 N HN 0.553 nan 8.380 nan 0.000 0.465 83 L N 1.882 123.078 121.223 -0.044 0.000 2.386 83 L HA 0.598 4.935 4.340 -0.005 0.000 0.271 83 L C -0.266 176.630 176.870 0.043 0.000 0.993 83 L CA -0.932 53.900 54.840 -0.014 0.000 0.819 83 L CB 1.642 43.633 42.059 -0.113 0.000 1.294 83 L HN 0.325 nan 8.230 nan 0.000 0.414 84 K N 2.660 123.139 120.400 0.133 0.000 2.464 84 K HA 0.528 4.845 4.320 -0.005 0.000 0.253 84 K C -2.813 173.917 176.600 0.217 0.000 0.933 84 K CA -1.693 54.692 56.287 0.164 0.000 0.801 84 K CB 3.098 35.662 32.500 0.107 0.000 1.271 84 K HN 0.221 nan 8.250 nan 0.000 0.430 85 P HA 0.149 nan 4.420 nan 0.000 0.279 85 P C -0.696 176.602 177.300 -0.003 0.000 1.239 85 P CA -0.444 62.684 63.100 0.048 0.000 0.789 85 P CB 0.804 32.497 31.700 -0.012 0.000 0.933 86 A N 3.675 126.459 122.820 -0.059 0.000 2.488 86 A HA 0.115 4.432 4.320 -0.005 0.000 0.249 86 A C 1.551 179.106 177.584 -0.048 0.000 1.083 86 A CA -0.190 51.814 52.037 -0.056 0.000 0.768 86 A CB -0.582 18.368 19.000 -0.082 0.000 1.017 86 A HN 0.622 nan 8.150 nan 0.000 0.496 87 L N 0.886 122.091 121.223 -0.030 0.000 2.240 87 L HA 0.032 4.369 4.340 -0.005 0.000 0.211 87 L C 0.701 177.554 176.870 -0.029 0.000 1.106 87 L CA 1.134 55.961 54.840 -0.022 0.000 0.793 87 L CB -0.448 41.607 42.059 -0.007 0.000 0.927 87 L HN 0.827 nan 8.230 nan 0.000 0.446 88 K N -1.545 118.833 120.400 -0.037 0.000 2.555 88 K HA 0.339 4.656 4.320 -0.005 0.000 0.279 88 K C -1.416 175.156 176.600 -0.047 0.000 0.986 88 K CA -1.095 55.170 56.287 -0.037 0.000 0.880 88 K CB 1.121 33.604 32.500 -0.028 0.000 1.474 88 K HN -0.333 nan 8.250 nan 0.000 0.433 89 D N 1.266 121.641 120.400 -0.043 0.000 2.583 89 D HA -0.010 4.627 4.640 -0.005 0.000 0.232 89 D C -0.024 176.245 176.300 -0.052 0.000 1.128 89 D CA 1.153 55.126 54.000 -0.045 0.000 0.859 89 D CB 0.352 41.131 40.800 -0.034 0.000 1.169 89 D HN 0.685 nan 8.370 nan 0.000 0.481 90 S N -1.071 114.589 115.700 -0.065 0.000 3.380 90 S HA -0.157 4.310 4.470 -0.005 0.000 0.300 90 S C 0.062 174.604 174.600 -0.097 0.000 1.255 90 S CA 0.546 58.699 58.200 -0.079 0.000 0.963 90 S CB -1.196 61.969 63.200 -0.058 0.000 1.106 90 S HN 0.362 nan 8.310 nan 0.000 0.629 91 V N 1.803 121.659 119.914 -0.096 0.000 2.531 91 V HA 0.557 4.675 4.120 -0.005 0.000 0.301 91 V C 0.075 176.093 176.094 -0.127 0.000 1.034 91 V CA -0.710 61.531 62.300 -0.099 0.000 0.865 91 V CB 1.801 33.592 31.823 -0.052 0.000 0.995 91 V HN 0.337 nan 8.190 nan 0.000 0.424 92 L N 5.780 126.888 121.223 -0.192 0.000 2.331 92 L HA 0.616 4.953 4.340 -0.005 0.000 0.275 92 L C -2.219 174.634 176.870 -0.028 0.000 1.022 92 L CA -1.884 52.820 54.840 -0.228 0.000 0.812 92 L CB 1.678 43.303 42.059 -0.724 0.000 1.257 92 L HN 0.410 nan 8.230 nan 0.000 0.435 93 P HA 0.041 nan 4.420 nan 0.000 0.269 93 P C -0.867 176.575 177.300 0.236 0.000 1.215 93 P CA -0.344 62.828 63.100 0.121 0.000 0.780 93 P CB 0.425 32.190 31.700 0.108 0.000 0.898 94 D N 0.715 121.220 120.400 0.174 0.000 2.449 94 D HA 0.228 4.865 4.640 -0.005 0.000 0.236 94 D C 1.446 177.828 176.300 0.137 0.000 1.149 94 D CA 1.802 55.900 54.000 0.163 0.000 0.878 94 D CB -0.114 40.740 40.800 0.091 0.000 1.198 94 D HN 0.679 nan 8.370 nan 0.000 0.446 95 G N 2.682 111.515 108.800 0.055 0.000 2.184 95 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.264 95 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.264 95 G C 0.497 175.397 174.900 0.001 0.000 0.975 95 G CA 0.219 45.320 45.100 0.001 0.000 0.642 95 G HN 0.760 nan 8.290 nan 0.000 0.536 96 F N 0.156 120.137 119.950 0.051 0.000 2.629 96 F HA 0.487 5.012 4.527 -0.004 0.000 0.369 96 F C 0.538 176.372 175.800 0.057 0.000 1.125 96 F CA -1.523 56.509 58.000 0.053 0.000 1.330 96 F CB 0.267 39.287 39.000 0.034 0.000 1.071 96 F HN 0.225 nan 8.300 nan 0.000 0.595 97 Y N 3.573 123.902 120.300 0.049 0.000 2.377 97 Y HA 0.315 4.861 4.550 -0.007 0.000 0.330 97 Y C 0.033 175.984 175.900 0.086 0.000 1.108 97 Y CA -0.263 57.775 58.100 -0.105 0.000 1.308 97 Y CB 0.715 39.080 38.460 -0.159 0.000 1.216 97 Y HN 0.846 nan 8.280 nan 0.000 0.518 98 S N 5.135 120.505 115.700 -0.549 0.000 2.433 98 S HA 0.388 4.855 4.470 -0.005 0.000 0.310 98 S C -0.478 173.727 174.600 -0.660 0.000 1.097 98 S CA -0.624 57.380 58.200 -0.326 0.000 1.103 98 S CB -0.036 63.065 63.200 -0.165 0.000 0.992 98 S HN 0.863 nan 8.310 nan 0.000 0.469 99 T N 2.374 116.723 114.554 -0.342 0.000 2.860 99 T HA 0.420 4.767 4.350 -0.005 0.000 0.299 99 T C 0.931 175.540 174.700 -0.151 0.000 1.045 99 T CA -0.461 61.512 62.100 -0.212 0.000 1.071 99 T CB 0.630 69.519 68.868 0.035 0.000 0.985 99 T HN 0.715 nan 8.240 nan 0.000 0.537 100 T N -0.305 114.219 114.554 -0.051 0.000 2.771 100 T HA 0.228 4.575 4.350 -0.005 0.000 0.290 100 T C 1.142 175.750 174.700 -0.153 0.000 1.005 100 T CA -0.492 61.552 62.100 -0.094 0.000 0.944 100 T CB 0.244 69.101 68.868 -0.018 0.000 1.147 100 T HN 0.729 nan 8.240 nan 0.000 0.534 101 N N -0.703 117.787 118.700 -0.350 0.000 2.314 101 N HA -0.014 4.723 4.740 -0.005 0.000 0.200 101 N C -0.172 175.173 175.510 -0.274 0.000 1.135 101 N CA -0.152 52.720 53.050 -0.297 0.000 0.835 101 N CB -0.556 37.766 38.487 -0.275 0.000 0.989 101 N HN 0.614 nan 8.380 nan 0.000 0.478 102 H N 0.977 120.061 119.070 0.022 0.000 2.483 102 H HA 0.389 4.945 4.556 -0.001 0.000 0.338 102 H C -2.166 173.210 175.328 0.080 0.000 1.152 102 H CA -2.050 54.022 56.048 0.041 0.000 1.264 102 H CB 0.650 30.438 29.762 0.044 0.000 1.510 102 H HN 0.055 nan 8.280 nan 0.000 0.530 103 P HA 0.012 nan 4.420 nan 0.000 0.262 103 P C -0.331 177.027 177.300 0.097 0.000 1.182 103 P CA 0.313 63.543 63.100 0.216 0.000 0.761 103 P CB 0.399 32.238 31.700 0.233 0.000 0.795 104 T N 2.804 117.435 114.554 0.128 0.000 2.876 104 T HA 0.404 4.751 4.350 -0.005 0.000 0.289 104 T C -0.587 174.246 174.700 0.221 0.000 1.014 104 T CA -0.527 61.626 62.100 0.088 0.000 0.986 104 T CB 0.959 69.920 68.868 0.155 0.000 1.021 104 T HN 0.385 nan 8.240 nan 0.000 0.458 105 H N -0.054 119.077 119.070 0.101 0.000 2.569 105 H HA 0.710 5.264 4.556 -0.002 0.000 0.357 105 H C -0.438 175.098 175.328 0.348 0.000 1.153 105 H CA -1.287 54.881 56.048 0.200 0.000 1.193 105 H CB 1.865 31.715 29.762 0.148 0.000 1.602 105 H HN 0.444 nan 8.280 nan 0.000 0.523 106 V N -0.246 119.946 119.914 0.463 0.000 2.680 106 V HA 0.411 4.528 4.120 -0.005 0.000 0.309 106 V C -0.330 175.773 176.094 0.016 0.000 1.052 106 V CA -1.148 61.300 62.300 0.247 0.000 0.908 106 V CB 1.802 33.670 31.823 0.076 0.000 1.001 106 V HN 0.679 nan 8.190 nan 0.000 0.431 107 K N 2.891 123.048 120.400 -0.405 0.000 2.262 107 K HA 0.698 5.015 4.320 -0.005 0.000 0.282 107 K C -1.369 174.996 176.600 -0.391 0.000 1.066 107 K CA -0.376 55.445 56.287 -0.778 0.000 0.901 107 K CB 1.307 33.053 32.500 -1.257 0.000 1.089 107 K HN 0.741 nan 8.250 nan 0.000 0.476 108 V N 4.689 124.427 119.914 -0.294 0.000 2.577 108 V HA 0.170 4.287 4.120 -0.005 0.000 0.303 108 V C -0.357 175.635 176.094 -0.170 0.000 1.042 108 V CA -1.081 61.104 62.300 -0.191 0.000 0.872 108 V CB 1.378 33.129 31.823 -0.120 0.000 0.998 108 V HN 1.047 nan 8.190 nan 0.000 0.423 109 N N 4.005 122.613 118.700 -0.154 0.000 2.705 109 N HA -0.199 4.538 4.740 -0.005 0.000 0.255 109 N C -0.035 175.397 175.510 -0.130 0.000 1.008 109 N CA 0.699 53.675 53.050 -0.122 0.000 0.742 109 N CB -0.743 37.690 38.487 -0.089 0.000 0.906 109 N HN 0.943 nan 8.380 nan 0.000 0.541 110 D N -2.212 118.082 120.400 -0.176 0.000 3.018 110 D HA -0.206 4.432 4.640 -0.005 0.000 0.224 110 D C -0.368 175.811 176.300 -0.201 0.000 1.185 110 D CA 1.403 55.288 54.000 -0.192 0.000 0.858 110 D CB -0.826 39.904 40.800 -0.117 0.000 1.112 110 D HN 0.703 nan 8.370 nan 0.000 0.415 111 E N -1.081 118.988 120.200 -0.219 0.000 2.256 111 E HA 0.453 4.801 4.350 -0.005 0.000 0.267 111 E C -0.519 175.944 176.600 -0.228 0.000 0.892 111 E CA -0.804 55.503 56.400 -0.155 0.000 0.775 111 E CB 1.025 30.691 29.700 -0.056 0.000 1.207 111 E HN 0.029 nan 8.360 nan 0.000 0.420 112 W N 2.892 124.179 121.300 -0.021 0.000 2.345 112 W HA 0.313 4.972 4.660 -0.002 0.000 0.308 112 W C -0.171 176.303 176.519 -0.076 0.000 1.273 112 W CA -0.251 57.078 57.345 -0.028 0.000 1.243 112 W CB 0.405 29.860 29.460 -0.008 0.000 1.260 112 W HN 0.210 nan 8.180 nan 0.000 0.509 113 I N 3.580 124.250 120.570 0.167 0.000 2.377 113 I HA 0.152 4.319 4.170 -0.005 0.000 0.293 113 I C 0.151 176.297 176.117 0.049 0.000 0.987 113 I CA -1.068 60.275 61.300 0.071 0.000 1.185 113 I CB 1.256 39.294 38.000 0.063 0.000 1.341 113 I HN 0.326 nan 8.210 nan 0.000 0.455 114 E N 5.442 125.606 120.200 -0.060 0.000 2.223 114 E HA 0.204 4.551 4.350 -0.005 0.000 0.282 114 E C -0.788 175.890 176.600 0.129 0.000 1.046 114 E CA -0.501 55.879 56.400 -0.034 0.000 0.857 114 E CB 1.446 31.083 29.700 -0.104 0.000 1.055 114 E HN 0.285 nan 8.360 nan 0.000 0.409 115 V N 3.107 123.152 119.914 0.218 0.000 2.479 115 V HA 0.093 4.210 4.120 -0.005 0.000 0.281 115 V C 0.657 176.856 176.094 0.175 0.000 1.031 115 V CA -0.313 62.097 62.300 0.183 0.000 1.038 115 V CB 0.502 32.435 31.823 0.184 0.000 0.981 115 V HN 0.736 nan 8.190 nan 0.000 0.478 116 A N 5.292 128.202 122.820 0.151 0.000 2.462 116 A HA 0.378 4.695 4.320 -0.005 0.000 0.243 116 A C 0.912 178.578 177.584 0.137 0.000 1.076 116 A CA -0.182 51.938 52.037 0.139 0.000 0.773 116 A CB -0.288 18.785 19.000 0.122 0.000 1.010 116 A HN 1.081 nan 8.150 nan 0.000 0.493 117 N N -0.507 118.276 118.700 0.140 0.000 2.753 117 N HA -0.096 4.642 4.740 -0.005 0.000 0.252 117 N C -2.738 172.830 175.510 0.098 0.000 1.071 117 N CA 0.853 53.972 53.050 0.116 0.000 0.690 117 N CB -1.806 36.734 38.487 0.089 0.000 0.906 117 N HN 0.550 nan 8.380 nan 0.000 0.552 118 P HA 0.107 nan 4.420 nan 0.000 0.264 118 P C 0.382 177.685 177.300 0.005 0.000 1.183 118 P CA 0.869 64.017 63.100 0.080 0.000 0.763 118 P CB 0.991 32.756 31.700 0.109 0.000 0.807 122 A N -0.274 122.549 122.820 0.004 0.000 2.486 122 A HA 0.923 5.240 4.320 -0.005 0.000 0.277 122 A C -0.458 177.157 177.584 0.053 0.000 1.282 122 A CA -0.568 51.481 52.037 0.020 0.000 0.784 122 A CB 1.358 20.369 19.000 0.018 0.000 1.350 122 A HN 0.264 nan 8.150 nan 0.000 0.454 123 V N -2.097 117.848 119.914 0.052 0.000 3.046 123 V HA 0.782 4.899 4.120 -0.005 0.000 0.316 123 V C -0.589 175.570 176.094 0.108 0.000 1.104 123 V CA -0.817 61.542 62.300 0.098 0.000 1.006 123 V CB 1.553 33.392 31.823 0.026 0.000 1.058 123 V HN 0.691 nan 8.190 nan 0.000 0.440 124 I N 2.035 122.695 120.570 0.149 0.000 2.339 124 I HA 0.467 4.634 4.170 -0.005 0.000 0.290 124 I C -0.669 175.470 176.117 0.036 0.000 0.994 124 I CA -0.729 60.637 61.300 0.110 0.000 1.191 124 I CB 1.771 39.858 38.000 0.144 0.000 1.343 124 I HN 0.414 nan 8.210 nan 0.000 0.458 125 V N 7.623 127.522 119.914 -0.026 0.000 2.398 125 V HA 0.361 4.478 4.120 -0.005 0.000 0.286 125 V C 0.073 175.980 176.094 -0.312 0.000 1.026 125 V CA -0.601 61.600 62.300 -0.165 0.000 0.868 125 V CB 1.969 33.676 31.823 -0.192 0.000 0.982 125 V HN 0.376 nan 8.190 nan 0.000 0.443 126 V N 5.395 125.132 119.914 -0.296 0.000 2.483 126 V HA 0.438 4.555 4.120 -0.005 0.000 0.295 126 V C -1.030 174.857 176.094 -0.345 0.000 1.035 126 V CA -0.681 61.478 62.300 -0.236 0.000 0.896 126 V CB 1.615 33.401 31.823 -0.062 0.000 0.986 126 V HN 0.781 nan 8.190 nan 0.000 0.447 127 Y N 4.782 125.163 120.300 0.134 0.000 2.919 127 Y HA 0.356 4.904 4.550 -0.005 0.000 0.341 127 Y C -1.913 174.044 175.900 0.094 0.000 1.045 127 Y CA -2.502 55.682 58.100 0.141 0.000 1.218 127 Y CB 0.787 39.299 38.460 0.087 0.000 1.137 127 Y HN 0.497 nan 8.280 nan 0.000 0.577 128 P HA -0.169 nan 4.420 nan 0.000 0.216 128 P C 1.139 178.481 177.300 0.071 0.000 1.150 128 P CA 1.456 64.588 63.100 0.053 0.000 0.837 128 P CB 0.534 32.199 31.700 -0.058 0.000 0.786 129 E N -0.465 119.799 120.200 0.106 0.000 2.268 129 E HA -0.148 4.199 4.350 -0.005 0.000 0.195 129 E C 1.453 178.096 176.600 0.073 0.000 0.995 129 E CA 0.893 57.340 56.400 0.079 0.000 0.836 129 E CB -0.419 29.335 29.700 0.090 0.000 0.763 129 E HN 0.431 nan 8.360 nan 0.000 0.491 130 E N 0.080 120.343 120.200 0.105 0.000 2.474 130 E HA 0.070 4.418 4.350 -0.005 0.000 0.195 130 E C -0.343 176.300 176.600 0.073 0.000 1.039 130 E CA -0.058 56.386 56.400 0.075 0.000 0.881 130 E CB 0.219 29.953 29.700 0.057 0.000 0.970 130 E HN 0.041 nan 8.360 nan 0.000 0.486 131 K N 1.320 121.767 120.400 0.078 0.000 3.156 131 K HA -0.259 4.058 4.320 -0.005 0.000 0.266 131 K C -0.329 176.319 176.600 0.081 0.000 0.966 131 K CA 0.700 57.023 56.287 0.060 0.000 0.719 131 K CB -1.539 30.980 32.500 0.031 0.000 1.333 131 K HN 0.298 nan 8.250 nan 0.000 0.468 132 R N -1.355 119.230 120.500 0.141 0.000 2.799 132 R HA 0.860 5.197 4.340 -0.005 0.000 0.270 132 R C -1.414 175.037 176.300 0.252 0.000 1.010 132 R CA -0.810 55.395 56.100 0.175 0.000 0.916 132 R CB 1.977 32.370 30.300 0.156 0.000 1.228 132 R HN 0.084 nan 8.270 nan 0.000 0.469 133 A N 0.801 123.753 122.820 0.220 0.000 2.594 133 A HA 0.593 4.910 4.320 -0.005 0.000 0.295 133 A C -1.512 176.191 177.584 0.198 0.000 1.071 133 A CA -0.786 51.357 52.037 0.176 0.000 0.685 133 A CB 1.944 20.999 19.000 0.092 0.000 1.285 133 A HN 0.933 nan 8.150 nan 0.000 0.405 134 E N -0.082 120.228 120.200 0.183 0.000 2.408 134 E HA 0.665 5.012 4.350 -0.005 0.000 0.275 134 E C -1.273 175.401 176.600 0.123 0.000 0.935 134 E CA -0.826 55.678 56.400 0.173 0.000 0.775 134 E CB 1.760 31.593 29.700 0.221 0.000 1.277 134 E HN 0.291 nan 8.360 nan 0.000 0.455 135 T N 2.189 116.812 114.554 0.114 0.000 2.727 135 T HA 0.285 4.632 4.350 -0.005 0.000 0.298 135 T C -0.540 174.204 174.700 0.073 0.000 0.942 135 T CA -0.552 61.604 62.100 0.094 0.000 0.997 135 T CB 0.332 69.255 68.868 0.091 0.000 0.917 135 T HN 0.239 nan 8.240 nan 0.000 0.487 136 K N 2.450 122.884 120.400 0.056 0.000 2.221 136 K HA 0.547 4.864 4.320 -0.005 0.000 0.258 136 K C 0.158 176.766 176.600 0.012 0.000 0.944 136 K CA -0.927 55.382 56.287 0.036 0.000 0.823 136 K CB 2.089 34.607 32.500 0.030 0.000 1.113 136 K HN 0.493 nan 8.250 nan 0.000 0.431 137 V N 1.053 120.970 119.914 0.004 0.000 2.924 137 V HA 0.079 4.196 4.120 -0.005 0.000 0.305 137 V C 1.587 177.660 176.094 -0.035 0.000 1.073 137 V CA -0.211 62.081 62.300 -0.013 0.000 1.098 137 V CB 0.590 32.407 31.823 -0.010 0.000 1.000 137 V HN 0.947 nan 8.190 nan 0.000 0.484 138 I N 2.578 123.114 120.570 -0.057 0.000 2.264 138 I HA -0.220 3.947 4.170 -0.005 0.000 0.248 138 I C 2.722 178.795 176.117 -0.073 0.000 1.111 138 I CA 2.185 63.427 61.300 -0.096 0.000 1.382 138 I CB -0.054 37.868 38.000 -0.130 0.000 1.060 138 I HN 0.980 nan 8.210 nan 0.000 0.418 139 R N 0.783 121.255 120.500 -0.048 0.000 2.280 139 R HA -0.102 4.235 4.340 -0.005 0.000 0.207 139 R C 1.580 177.863 176.300 -0.029 0.000 1.043 139 R CA 0.990 57.067 56.100 -0.037 0.000 1.006 139 R CB -0.320 29.964 30.300 -0.027 0.000 0.885 139 R HN 0.325 nan 8.270 nan 0.000 0.467 140 K N 0.816 121.201 120.400 -0.025 0.000 2.374 140 K HA 0.174 4.491 4.320 -0.005 0.000 0.196 140 K C -0.260 176.331 176.600 -0.015 0.000 1.023 140 K CA -0.158 56.121 56.287 -0.013 0.000 1.103 140 K CB 1.037 33.538 32.500 0.002 0.000 0.848 140 K HN -0.054 nan 8.250 nan 0.000 0.528 141 V N 3.345 123.237 119.914 -0.037 0.000 2.521 141 V HA 0.002 4.119 4.120 -0.005 0.000 0.286 141 V C 0.300 176.365 176.094 -0.048 0.000 1.034 141 V CA 0.139 62.410 62.300 -0.049 0.000 1.045 141 V CB 0.510 32.282 31.823 -0.085 0.000 0.974 141 V HN 0.087 nan 8.190 nan 0.000 0.480 142 K N 3.807 124.182 120.400 -0.043 0.000 2.123 142 K HA 0.363 4.680 4.320 -0.005 0.000 0.259 142 K C -0.099 176.461 176.600 -0.066 0.000 0.960 142 K CA -1.063 55.198 56.287 -0.044 0.000 0.872 142 K CB 1.374 33.858 32.500 -0.027 0.000 1.079 142 K HN 0.624 nan 8.250 nan 0.000 0.440 143 K N 0.260 120.623 120.400 -0.061 0.000 2.530 143 K HA -0.059 4.258 4.320 -0.005 0.000 0.280 143 K C 0.761 177.301 176.600 -0.101 0.000 1.004 143 K CA 1.620 57.865 56.287 -0.070 0.000 1.071 143 K CB -0.194 32.275 32.500 -0.052 0.000 0.876 143 K HN 0.779 nan 8.250 nan 0.000 0.487 144 G N 3.037 111.755 108.800 -0.137 0.000 2.217 144 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.246 144 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.246 144 G C -0.384 174.275 174.900 -0.402 0.000 0.990 144 G CA 0.162 45.121 45.100 -0.234 0.000 0.627 144 G HN 0.745 nan 8.290 nan 0.000 0.522 145 D N 0.732 120.969 120.400 -0.272 0.000 2.458 145 D HA 0.375 5.013 4.640 -0.005 0.000 0.243 145 D C 0.465 176.578 176.300 -0.311 0.000 1.146 145 D CA 0.171 53.999 54.000 -0.287 0.000 0.877 145 D CB 0.099 40.812 40.800 -0.145 0.000 1.176 145 D HN 0.074 nan 8.370 nan 0.000 0.461 146 F N 1.584 121.466 119.950 -0.113 0.000 2.471 146 F HA 0.159 4.683 4.527 -0.005 0.000 0.365 146 F C 0.608 176.342 175.800 -0.111 0.000 1.095 146 F CA -0.538 57.402 58.000 -0.100 0.000 1.174 146 F CB 0.399 39.336 39.000 -0.106 0.000 1.105 146 F HN -0.077 nan 8.300 nan 0.000 0.535 147 V N 5.537 125.528 119.914 0.128 0.000 2.435 147 V HA 0.242 4.359 4.120 -0.005 0.000 0.290 147 V C -0.125 176.030 176.094 0.101 0.000 1.030 147 V CA -1.082 61.264 62.300 0.076 0.000 0.881 147 V CB 1.696 33.550 31.823 0.051 0.000 0.983 147 V HN 0.532 nan 8.190 nan 0.000 0.445 148 L N 6.820 128.097 121.223 0.091 0.000 2.513 148 L HA 0.246 4.583 4.340 -0.005 0.000 0.272 148 L C -0.413 176.534 176.870 0.128 0.000 1.187 148 L CA 0.974 55.860 54.840 0.075 0.000 0.895 148 L CB -0.103 41.987 42.059 0.051 0.000 1.147 148 L HN 0.381 nan 8.230 nan 0.000 0.483 149 I N 5.656 126.276 120.570 0.083 0.000 2.441 149 I HA 0.636 4.803 4.170 -0.005 0.000 0.295 149 I C 0.931 177.081 176.117 0.055 0.000 0.994 149 I CA 0.120 61.479 61.300 0.098 0.000 1.144 149 I CB 0.437 38.490 38.000 0.089 0.000 1.314 149 I HN 0.867 nan 8.210 nan 0.000 0.445 150 G N 5.480 114.323 108.800 0.070 0.000 2.641 150 G HA2 -0.294 3.664 3.960 -0.005 0.000 0.254 150 G HA3 -0.294 3.664 3.960 -0.005 0.000 0.254 150 G C 0.077 174.971 174.900 -0.010 0.000 1.315 150 G CA 0.239 45.408 45.100 0.115 0.000 0.907 150 G HN 0.756 nan 8.290 nan 0.000 0.572 151 H N 0.470 119.570 119.070 0.050 0.000 2.893 151 H HA 0.272 4.826 4.556 -0.004 0.000 0.270 151 H C 1.075 176.393 175.328 -0.017 0.000 1.095 151 H CA 0.212 56.270 56.048 0.016 0.000 1.186 151 H CB 0.072 29.883 29.762 0.082 0.000 1.562 151 H HN 0.477 nan 8.280 nan 0.000 0.536 152 N N 0.132 118.877 118.700 0.075 0.000 2.525 152 N HA 0.292 5.029 4.740 -0.005 0.000 0.271 152 N C 0.750 176.261 175.510 0.002 0.000 1.194 152 N CA 0.481 53.557 53.050 0.043 0.000 0.964 152 N CB 0.862 39.363 38.487 0.024 0.000 1.126 152 N HN 0.387 nan 8.380 nan 0.000 0.452 153 G N 0.936 109.752 108.800 0.027 0.000 2.198 153 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.260 153 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.260 153 G C -0.089 174.864 174.900 0.089 0.000 1.025 153 G CA 0.726 45.804 45.100 -0.035 0.000 0.769 153 G HN 0.656 nan 8.290 nan 0.000 0.507 154 I N -3.435 117.253 120.570 0.198 0.000 2.689 154 I HA 0.936 5.104 4.170 -0.005 0.000 0.299 154 I C -0.488 175.760 176.117 0.219 0.000 1.059 154 I CA -1.888 59.538 61.300 0.212 0.000 1.055 154 I CB 2.214 40.128 38.000 -0.143 0.000 1.243 154 I HN 0.065 nan 8.210 nan 0.000 0.425 155 R N 4.869 125.431 120.500 0.104 0.000 2.483 155 R HA 0.746 5.083 4.340 -0.005 0.000 0.303 155 R C -1.852 174.359 176.300 -0.149 0.000 0.987 155 R CA -0.459 55.554 56.100 -0.146 0.000 0.881 155 R CB 1.911 31.882 30.300 -0.549 0.000 1.177 155 R HN 0.724 nan 8.270 nan 0.000 0.451 159 P HA 0.148 nan 4.420 nan 0.000 0.267 159 P C -0.253 177.020 177.300 -0.046 0.000 1.200 159 P CA 0.123 63.207 63.100 -0.027 0.000 0.772 159 P CB 0.326 32.040 31.700 0.023 0.000 0.855 160 E N 2.054 122.240 120.200 -0.023 0.000 2.558 160 E HA -0.074 4.273 4.350 -0.005 0.000 0.255 160 E C 0.220 176.808 176.600 -0.020 0.000 0.968 160 E CA 0.601 56.986 56.400 -0.024 0.000 0.939 160 E CB 0.511 30.204 29.700 -0.012 0.000 0.921 160 E HN 0.341 nan 8.360 nan 0.000 0.477 161 K N 1.551 121.936 120.400 -0.025 0.000 2.202 161 K HA 0.073 4.391 4.320 -0.005 0.000 0.264 161 K C 0.316 176.909 176.600 -0.011 0.000 1.010 161 K CA -0.284 55.993 56.287 -0.018 0.000 0.940 161 K CB 0.715 33.202 32.500 -0.021 0.000 0.983 161 K HN 0.578 nan 8.250 nan 0.000 0.475 162 S N 2.056 117.752 115.700 -0.007 0.000 2.573 162 S HA 0.003 4.471 4.470 -0.005 0.000 0.277 162 S C 1.095 175.691 174.600 -0.006 0.000 1.346 162 S CA -0.192 58.005 58.200 -0.004 0.000 1.034 162 S CB 1.217 64.416 63.200 -0.003 0.000 0.879 162 S HN 0.814 nan 8.310 nan 0.000 0.528 163 R N 0.901 121.398 120.500 -0.005 0.000 2.193 163 R HA -0.015 4.322 4.340 -0.005 0.000 0.229 163 R C 0.113 176.410 176.300 -0.005 0.000 1.110 163 R CA 1.216 57.313 56.100 -0.005 0.000 0.988 163 R CB 0.043 30.341 30.300 -0.004 0.000 0.871 163 R HN 0.816 nan 8.270 nan 0.000 0.458 164 E N -1.014 119.183 120.200 -0.005 0.000 2.317 164 E HA 0.372 4.719 4.350 -0.005 0.000 0.270 164 E C -1.359 175.238 176.600 -0.006 0.000 0.885 164 E CA -0.745 55.651 56.400 -0.005 0.000 0.760 164 E CB 1.939 31.636 29.700 -0.004 0.000 1.227 164 E HN 0.207 nan 8.360 nan 0.000 0.434 165 A N 1.375 124.191 122.820 -0.006 0.000 2.492 165 A HA 0.413 4.730 4.320 -0.005 0.000 0.236 165 A C 0.663 178.243 177.584 -0.007 0.000 1.078 165 A CA 0.578 52.611 52.037 -0.006 0.000 0.773 165 A CB 0.038 19.035 19.000 -0.004 0.000 1.023 165 A HN 0.624 nan 8.150 nan 0.000 0.504 166 G N 0.114 108.909 108.800 -0.009 0.000 2.636 166 G HA2 0.422 4.379 3.960 -0.005 0.000 0.246 166 G HA3 0.422 4.379 3.960 -0.005 0.000 0.246 166 G C 0.060 174.952 174.900 -0.013 0.000 1.216 166 G CA -0.522 44.570 45.100 -0.013 0.000 0.854 166 G HN 0.889 nan 8.290 nan 0.000 0.572 167 Q N -0.391 119.397 119.800 -0.020 0.000 2.428 167 Q HA 0.014 4.352 4.340 -0.005 0.000 0.276 167 Q C 1.372 177.369 176.000 -0.005 0.000 1.059 167 Q CA -0.552 55.241 55.803 -0.017 0.000 0.923 167 Q CB 0.848 29.564 28.738 -0.037 0.000 1.283 167 Q HN 0.437 nan 8.270 nan 0.000 0.447 168 L N 1.911 123.145 121.223 0.019 0.000 2.012 168 L HA -0.030 4.307 4.340 -0.005 0.000 0.210 168 L C 0.107 177.041 176.870 0.107 0.000 1.073 168 L CA 1.879 56.749 54.840 0.050 0.000 0.748 168 L CB 0.106 42.196 42.059 0.051 0.000 0.891 168 L HN 0.599 nan 8.230 nan 0.000 0.431 169 F N 0.552 120.430 119.950 -0.120 0.000 2.562 169 F HA 0.472 4.994 4.527 -0.008 0.000 0.319 169 F C -0.629 174.992 175.800 -0.299 0.000 1.154 169 F CA -0.706 57.180 58.000 -0.191 0.000 0.931 169 F CB 0.965 39.854 39.000 -0.184 0.000 1.198 169 F HN 0.299 nan 8.300 nan 0.000 0.444 170 E N 4.393 124.109 120.200 -0.807 0.000 2.407 170 E HA 0.494 4.841 4.350 -0.005 0.000 0.279 170 E C -1.993 174.173 176.600 -0.723 0.000 1.012 170 E CA -0.756 55.201 56.400 -0.738 0.000 0.800 170 E CB 1.959 31.472 29.700 -0.310 0.000 1.276 170 E HN 0.295 nan 8.360 nan 0.000 0.452 174 S N 0.264 115.964 115.700 -0.001 0.000 2.558 174 S HA 0.070 4.537 4.470 -0.005 0.000 0.287 174 S C 1.070 175.669 174.600 -0.003 0.000 1.321 174 S CA -0.063 58.136 58.200 -0.002 0.000 1.048 174 S CB 1.393 64.592 63.200 -0.001 0.000 0.844 174 S HN 0.153 nan 8.310 nan 0.000 0.512 175 E N 0.634 120.832 120.200 -0.003 0.000 2.150 175 E HA 0.003 4.350 4.350 -0.005 0.000 0.193 175 E C -0.011 176.584 176.600 -0.007 0.000 0.985 175 E CA 0.866 57.264 56.400 -0.004 0.000 0.814 175 E CB -0.030 29.668 29.700 -0.003 0.000 0.752 175 E HN 0.514 nan 8.360 nan 0.000 0.466 176 V N 0.816 120.725 119.914 -0.009 0.000 2.488 176 V HA 0.329 4.446 4.120 -0.005 0.000 0.293 176 V C -0.604 175.482 176.094 -0.013 0.000 1.027 176 V CA -0.559 61.733 62.300 -0.014 0.000 0.862 176 V CB 1.707 33.522 31.823 -0.015 0.000 1.008 176 V HN -0.003 nan 8.190 nan 0.000 0.428 177 S N 2.468 118.160 115.700 -0.014 0.000 2.543 177 S HA 0.348 4.815 4.470 -0.005 0.000 0.274 177 S C 0.883 175.474 174.600 -0.014 0.000 1.149 177 S CA 0.190 58.383 58.200 -0.013 0.000 0.866 177 S CB 2.108 65.303 63.200 -0.008 0.000 1.111 177 S HN 1.037 nan 8.310 nan 0.000 0.457 178 S N 2.025 117.717 115.700 -0.014 0.000 2.481 178 S HA 0.079 4.546 4.470 -0.005 0.000 0.231 178 S C 0.377 174.973 174.600 -0.006 0.000 0.996 178 S CA 0.454 58.647 58.200 -0.013 0.000 0.942 178 S CB -0.481 62.711 63.200 -0.013 0.000 0.768 178 S HN 0.752 nan 8.310 nan 0.000 0.520 179 E N 1.829 122.025 120.200 -0.007 0.000 2.110 179 E HA 0.268 4.615 4.350 -0.005 0.000 0.300 179 E C -0.687 175.912 176.600 -0.001 0.000 1.278 179 E CA 0.014 56.411 56.400 -0.006 0.000 1.365 179 E CB 0.047 29.740 29.700 -0.011 0.000 1.283 179 E HN 0.501 nan 8.360 nan 0.000 0.490 180 K N 1.167 121.569 120.400 0.004 0.000 2.502 180 K HA 0.359 4.677 4.320 -0.005 0.000 0.257 180 K C -2.818 173.791 176.600 0.016 0.000 0.938 180 K CA -2.261 54.032 56.287 0.010 0.000 0.819 180 K CB 1.963 34.469 32.500 0.009 0.000 1.333 180 K HN -0.064 nan 8.250 nan 0.000 0.434 181 P HA 0.055 nan 4.420 nan 0.000 0.264 181 P C -0.011 177.308 177.300 0.032 0.000 1.229 181 P CA -0.148 62.965 63.100 0.021 0.000 0.780 181 P CB 0.569 32.281 31.700 0.019 0.000 0.808 182 K N 2.712 123.135 120.400 0.037 0.000 2.044 182 K HA -0.071 4.246 4.320 -0.005 0.000 0.204 182 K C 1.592 178.227 176.600 0.059 0.000 1.049 182 K CA 1.227 57.551 56.287 0.062 0.000 0.945 182 K CB -0.066 32.477 32.500 0.071 0.000 0.724 182 K HN 0.488 nan 8.250 nan 0.000 0.440 183 E N 0.900 121.120 120.200 0.033 0.000 2.097 183 E HA -0.198 4.150 4.350 -0.005 0.000 0.196 183 E C 1.967 178.576 176.600 0.015 0.000 1.000 183 E CA 1.231 57.640 56.400 0.015 0.000 0.804 183 E CB -0.068 29.634 29.700 0.005 0.000 0.740 183 E HN 0.284 nan 8.360 nan 0.000 0.454 184 A N 0.996 123.829 122.820 0.021 0.000 1.883 184 A HA -0.215 4.102 4.320 -0.005 0.000 0.217 184 A C 2.149 179.752 177.584 0.032 0.000 1.186 184 A CA 1.388 53.438 52.037 0.021 0.000 0.624 184 A CB -0.494 18.519 19.000 0.022 0.000 0.822 184 A HN 0.243 nan 8.150 nan 0.000 0.444 185 I N -0.296 120.304 120.570 0.051 0.000 2.439 185 I HA -0.117 4.050 4.170 -0.005 0.000 0.251 185 I C 2.118 178.292 176.117 0.095 0.000 1.139 185 I CA 0.797 62.140 61.300 0.073 0.000 1.438 185 I CB -0.196 37.853 38.000 0.082 0.000 1.085 185 I HN 0.364 nan 8.210 nan 0.000 0.427 186 I N 0.192 120.814 120.570 0.087 0.000 2.226 186 I HA -0.337 3.831 4.170 -0.005 0.000 0.245 186 I C 2.500 178.601 176.117 -0.027 0.000 1.100 186 I CA 1.460 62.769 61.300 0.016 0.000 1.374 186 I CB -0.481 37.476 38.000 -0.071 0.000 1.057 186 I HN 0.187 nan 8.210 nan 0.000 0.413 187 K N 1.085 121.476 120.400 -0.015 0.000 2.032 187 K HA -0.238 4.080 4.320 -0.005 0.000 0.209 187 K C 2.330 178.928 176.600 -0.003 0.000 1.048 187 K CA 1.635 57.910 56.287 -0.020 0.000 0.927 187 K CB -0.034 32.458 32.500 -0.013 0.000 0.712 187 K HN 0.029 nan 8.250 nan 0.000 0.441 188 R N 0.516 121.026 120.500 0.017 0.000 2.083 188 R HA -0.050 4.287 4.340 -0.005 0.000 0.237 188 R C 2.259 178.583 176.300 0.040 0.000 1.137 188 R CA 1.828 57.946 56.100 0.030 0.000 0.951 188 R CB -0.332 29.990 30.300 0.037 0.000 0.851 188 R HN 0.279 nan 8.270 nan 0.000 0.434 189 I N -0.097 120.504 120.570 0.051 0.000 2.226 189 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 189 I C 2.363 178.498 176.117 0.030 0.000 1.100 189 I CA 1.379 62.717 61.300 0.063 0.000 1.374 189 I CB -0.345 37.728 38.000 0.121 0.000 1.057 189 I HN 0.239 nan 8.210 nan 0.000 0.413 190 A N 0.595 123.408 122.820 -0.012 0.000 1.902 190 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 190 A C 2.274 179.877 177.584 0.032 0.000 1.181 190 A CA 1.998 54.010 52.037 -0.040 0.000 0.623 190 A CB -0.455 18.493 19.000 -0.087 0.000 0.818 190 A HN 0.275 nan 8.150 nan 0.000 0.443 191 K N 0.684 121.104 120.400 0.034 0.000 2.026 191 K HA -0.094 4.223 4.320 -0.005 0.000 0.208 191 K C 1.187 177.858 176.600 0.118 0.000 1.048 191 K CA 1.405 57.731 56.287 0.065 0.000 0.929 191 K CB -0.249 32.272 32.500 0.036 0.000 0.713 191 K HN 0.636 nan 8.250 nan 0.000 0.439 195 E N 1.067 121.391 120.200 0.208 0.000 2.058 195 E HA -0.122 4.225 4.350 -0.005 0.000 0.194 195 E C 1.659 178.300 176.600 0.068 0.000 0.997 195 E CA 1.838 58.310 56.400 0.120 0.000 0.801 195 E CB 0.163 29.935 29.700 0.120 0.000 0.746 195 E HN 0.497 nan 8.360 nan 0.000 0.450 196 I N 0.651 121.275 120.570 0.090 0.000 2.226 196 I HA -0.261 3.906 4.170 -0.005 0.000 0.245 196 I C 2.724 178.886 176.117 0.076 0.000 1.100 196 I CA 0.925 62.277 61.300 0.085 0.000 1.374 196 I CB -0.191 37.865 38.000 0.093 0.000 1.057 196 I HN 0.033 nan 8.210 nan 0.000 0.413 197 R N 0.809 121.335 120.500 0.045 0.000 2.081 197 R HA -0.183 4.155 4.340 -0.005 0.000 0.235 197 R C 2.211 178.487 176.300 -0.040 0.000 1.131 197 R CA 1.388 57.474 56.100 -0.024 0.000 0.960 197 R CB -0.047 30.125 30.300 -0.213 0.000 0.856 197 R HN 0.281 nan 8.270 nan 0.000 0.436 198 E N 0.672 120.806 120.200 -0.110 0.000 2.049 198 E HA -0.211 4.136 4.350 -0.005 0.000 0.198 198 E C 1.905 178.491 176.600 -0.024 0.000 1.007 198 E CA 1.234 57.578 56.400 -0.095 0.000 0.809 198 E CB -0.162 29.480 29.700 -0.097 0.000 0.749 198 E HN 0.360 nan 8.360 nan 0.000 0.450 199 E N 0.126 120.334 120.200 0.015 0.000 2.110 199 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 199 E C 2.014 178.642 176.600 0.046 0.000 0.988 199 E CA 0.699 57.117 56.400 0.030 0.000 0.804 199 E CB -0.556 29.173 29.700 0.048 0.000 0.745 199 E HN 0.375 nan 8.360 nan 0.000 0.458 200 Y N 1.998 122.280 120.300 -0.029 0.000 2.181 200 Y HA -0.191 4.356 4.550 -0.005 0.000 0.288 200 Y C 2.038 177.914 175.900 -0.039 0.000 1.146 200 Y CA 1.736 59.820 58.100 -0.027 0.000 1.164 200 Y CB 0.031 38.475 38.460 -0.025 0.000 0.982 200 Y HN -0.080 nan 8.280 nan 0.000 0.515 201 K N 0.015 120.373 120.400 -0.069 0.000 2.147 201 K HA -0.165 4.153 4.320 -0.005 0.000 0.205 201 K C 2.096 178.599 176.600 -0.161 0.000 1.049 201 K CA 1.517 57.719 56.287 -0.142 0.000 0.936 201 K CB -0.097 32.361 32.500 -0.070 0.000 0.722 201 K HN 0.320 nan 8.250 nan 0.000 0.446 202 K N -0.035 120.295 120.400 -0.115 0.000 2.062 202 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 202 K C 2.257 178.787 176.600 -0.116 0.000 1.051 202 K CA 1.830 58.062 56.287 -0.093 0.000 0.941 202 K CB 0.048 32.516 32.500 -0.053 0.000 0.719 202 K HN 0.291 nan 8.250 nan 0.000 0.440 203 T N -4.085 110.383 114.554 -0.143 0.000 2.990 203 T HA 0.166 4.513 4.350 -0.005 0.000 0.249 203 T C 1.397 175.978 174.700 -0.198 0.000 1.039 203 T CA 0.634 62.658 62.100 -0.126 0.000 1.036 203 T CB 0.654 69.485 68.868 -0.063 0.000 0.994 203 T HN 0.306 nan 8.240 nan 0.000 0.489 204 G N 1.747 110.298 108.800 -0.415 0.000 2.155 204 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.257 204 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.257 204 G C 0.257 174.989 174.900 -0.281 0.000 0.983 204 G CA 0.862 45.618 45.100 -0.573 0.000 0.676 204 G HN 1.345 nan 8.290 nan 0.000 0.528 205 T N -3.728 110.781 114.554 -0.076 0.000 2.901 205 T HA 0.918 5.265 4.350 -0.005 0.000 0.293 205 T C 1.167 176.046 174.700 0.299 0.000 1.084 205 T CA 0.708 62.903 62.100 0.158 0.000 1.008 205 T CB 2.302 71.212 68.868 0.070 0.000 1.170 205 T HN 2.176 nan 8.240 nan 0.000 0.509 206 G N 0.676 109.615 108.800 0.232 0.000 2.552 206 G HA2 0.329 4.286 3.960 -0.005 0.000 0.267 206 G HA3 0.329 4.286 3.960 -0.005 0.000 0.267 206 G C 0.880 175.847 174.900 0.111 0.000 1.174 206 G CA 0.835 46.037 45.100 0.171 0.000 0.955 206 G HN 2.908 nan 8.290 nan 0.000 0.546 207 G N -1.186 107.655 108.800 0.068 0.000 2.681 207 G HA2 0.238 4.195 3.960 -0.005 0.000 0.220 207 G HA3 0.238 4.195 3.960 -0.005 0.000 0.220 207 G C -0.310 174.547 174.900 -0.071 0.000 1.353 207 G CA 0.161 45.177 45.100 -0.139 0.000 0.872 207 G HN 1.702 nan 8.290 nan 0.000 0.557 208 I N 0.787 121.294 120.570 -0.106 0.000 2.465 208 I HA 0.653 4.820 4.170 -0.005 0.000 0.291 208 I C 0.580 176.679 176.117 -0.030 0.000 1.014 208 I CA -0.631 60.654 61.300 -0.025 0.000 1.093 208 I CB 1.944 39.955 38.000 0.020 0.000 1.267 208 I HN 1.061 nan 8.210 nan 0.000 0.431 209 A N 7.014 129.834 122.820 0.000 0.000 2.340 209 A HA 0.825 5.142 4.320 -0.005 0.000 0.331 209 A C -0.764 176.833 177.584 0.022 0.000 1.140 209 A CA -0.517 51.525 52.037 0.009 0.000 0.801 209 A CB 1.057 20.067 19.000 0.017 0.000 1.234 209 A HN 0.512 nan 8.150 nan 0.000 0.469 210 I N 2.176 122.760 120.570 0.024 0.000 2.412 210 I HA 0.399 4.566 4.170 -0.005 0.000 0.296 210 I C -0.422 175.704 176.117 0.016 0.000 0.987 210 I CA -0.595 60.719 61.300 0.023 0.000 1.180 210 I CB 1.341 39.354 38.000 0.022 0.000 1.340 210 I HN 0.275 nan 8.210 nan 0.000 0.455 211 V N 4.944 124.865 119.914 0.012 0.000 2.448 211 V HA 0.852 4.969 4.120 -0.005 0.000 0.295 211 V C 0.371 176.444 176.094 -0.035 0.000 1.025 211 V CA -0.405 61.896 62.300 0.002 0.000 0.859 211 V CB 1.643 33.494 31.823 0.047 0.000 0.988 211 V HN 0.963 nan 8.190 nan 0.000 0.431 212 G N 2.381 111.117 108.800 -0.107 0.000 2.667 212 G HA2 0.723 4.680 3.960 -0.005 0.000 0.298 212 G HA3 0.723 4.680 3.960 -0.005 0.000 0.298 212 G C -0.528 174.278 174.900 -0.157 0.000 1.377 212 G CA -0.215 44.823 45.100 -0.103 0.000 0.964 212 G HN 0.999 nan 8.290 nan 0.000 0.493 213 G N -0.079 108.660 108.800 -0.102 0.000 2.537 213 G HA2 0.717 4.674 3.960 -0.005 0.000 0.323 213 G HA3 0.717 4.674 3.960 -0.005 0.000 0.323 213 G C -1.316 173.514 174.900 -0.116 0.000 1.207 213 G CA -1.431 43.614 45.100 -0.092 0.000 0.976 213 G HN 0.350 nan 8.290 nan 0.000 0.487 214 P HA -0.053 nan 4.420 nan 0.000 0.225 214 P C 1.683 178.632 177.300 -0.586 0.000 1.148 214 P CA 1.198 64.129 63.100 -0.282 0.000 0.779 214 P CB 0.242 31.855 31.700 -0.146 0.000 0.780 215 A N 0.197 122.838 122.820 -0.298 0.000 2.070 215 A HA -0.150 4.167 4.320 -0.005 0.000 0.220 215 A C 2.227 179.718 177.584 -0.155 0.000 1.159 215 A CA 0.959 52.884 52.037 -0.187 0.000 0.656 215 A CB -1.523 17.464 19.000 -0.021 0.000 0.800 215 A HN 0.144 nan 8.150 nan 0.000 0.453 216 I N -0.029 120.455 120.570 -0.143 0.000 2.194 216 I HA -0.291 3.876 4.170 -0.005 0.000 0.246 216 I C 2.077 178.137 176.117 -0.095 0.000 1.093 216 I CA 1.155 62.406 61.300 -0.082 0.000 1.355 216 I CB -0.265 37.696 38.000 -0.065 0.000 1.046 216 I HN 0.286 nan 8.210 nan 0.000 0.413 217 I N -0.240 120.218 120.570 -0.186 0.000 2.277 217 I HA -0.201 3.966 4.170 -0.005 0.000 0.243 217 I C 2.603 178.676 176.117 -0.073 0.000 1.094 217 I CA 1.568 62.789 61.300 -0.132 0.000 1.393 217 I CB -1.982 35.941 38.000 -0.128 0.000 1.078 217 I HN 0.270 nan 8.210 nan 0.000 0.417 218 H N 1.183 120.205 119.070 -0.081 0.000 2.422 218 H HA -0.090 4.463 4.556 -0.005 0.000 0.298 218 H C 2.072 177.369 175.328 -0.051 0.000 1.098 218 H CA 1.923 57.913 56.048 -0.096 0.000 1.315 218 H CB -0.923 28.762 29.762 -0.128 0.000 1.382 218 H HN 0.423 nan 8.280 nan 0.000 0.523 219 T N -3.308 111.285 114.554 0.065 0.000 3.107 219 T HA 0.314 4.661 4.350 -0.005 0.000 0.249 219 T C 1.602 176.319 174.700 0.028 0.000 1.096 219 T CA 0.516 62.641 62.100 0.042 0.000 1.012 219 T CB -0.060 68.827 68.868 0.032 0.000 0.977 219 T HN 0.543 nan 8.240 nan 0.000 0.527 220 G N 0.326 109.140 108.800 0.024 0.000 2.136 220 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.242 220 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.242 220 G C 0.878 175.786 174.900 0.013 0.000 0.989 220 G CA -0.076 45.035 45.100 0.019 0.000 0.682 220 G HN 0.921 nan 8.290 nan 0.000 0.522 221 G N 0.028 108.834 108.800 0.010 0.000 2.880 221 G HA2 0.380 4.337 3.960 -0.005 0.000 0.209 221 G HA3 0.380 4.337 3.960 -0.005 0.000 0.209 221 G C 1.587 176.490 174.900 0.004 0.000 1.157 221 G CA 1.400 46.507 45.100 0.012 0.000 0.779 221 G HN 1.185 nan 8.290 nan 0.000 0.539 222 G N 1.891 110.690 108.800 -0.002 0.000 2.459 222 G HA2 -0.127 3.831 3.960 -0.005 0.000 0.217 222 G HA3 -0.127 3.831 3.960 -0.005 0.000 0.217 222 G C 0.055 174.958 174.900 0.005 0.000 1.183 222 G CA 1.082 46.181 45.100 -0.002 0.000 0.776 222 G HN 0.363 nan 8.290 nan 0.000 0.552 223 P HA -0.058 nan 4.420 nan 0.000 0.216 223 P C 2.182 179.486 177.300 0.007 0.000 1.150 223 P CA 1.970 65.075 63.100 0.007 0.000 0.837 223 P CB -0.143 31.558 31.700 0.003 0.000 0.786 224 A N -0.675 122.144 122.820 -0.001 0.000 1.902 224 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 224 A C 2.127 179.708 177.584 -0.005 0.000 1.181 224 A CA 1.512 53.542 52.037 -0.012 0.000 0.623 224 A CB -1.640 17.342 19.000 -0.030 0.000 0.818 224 A HN 0.163 nan 8.150 nan 0.000 0.443 225 L N -0.269 120.956 121.223 0.004 0.000 2.056 225 L HA 0.007 4.344 4.340 -0.005 0.000 0.207 225 L C 2.641 179.527 176.870 0.028 0.000 1.078 225 L CA 2.091 56.939 54.840 0.013 0.000 0.749 225 L CB -0.903 41.163 42.059 0.013 0.000 0.901 225 L HN 0.337 nan 8.230 nan 0.000 0.433 226 A N -0.548 122.290 122.820 0.030 0.000 1.908 226 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 226 A C 1.636 179.259 177.584 0.065 0.000 1.181 226 A CA 1.262 53.329 52.037 0.050 0.000 0.627 226 A CB -0.535 18.497 19.000 0.053 0.000 0.818 226 A HN 0.419 nan 8.150 nan 0.000 0.445 230 E N 0.861 121.110 120.200 0.082 0.000 2.097 230 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 230 E C 1.749 178.386 176.600 0.062 0.000 1.000 230 E CA 1.962 58.404 56.400 0.071 0.000 0.804 230 E CB -0.040 29.711 29.700 0.085 0.000 0.740 230 E HN 0.637 nan 8.360 nan 0.000 0.454 231 L N -0.603 120.679 121.223 0.098 0.000 2.599 231 L HA 0.140 4.478 4.340 -0.005 0.000 0.230 231 L C 1.407 178.227 176.870 -0.084 0.000 1.141 231 L CA 0.442 55.322 54.840 0.067 0.000 0.877 231 L CB 0.153 42.342 42.059 0.216 0.000 1.009 231 L HN 0.468 nan 8.230 nan 0.000 0.447 232 G N -1.281 107.494 108.800 -0.041 0.000 2.141 232 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.242 232 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.242 232 G C 0.425 175.227 174.900 -0.164 0.000 0.982 232 G CA 0.155 45.195 45.100 -0.100 0.000 0.662 232 G HN 0.341 nan 8.290 nan 0.000 0.527 233 Y N -0.062 120.232 120.300 -0.010 0.000 2.439 233 Y HA 0.283 4.830 4.550 -0.005 0.000 0.292 233 Y C 1.514 177.378 175.900 -0.060 0.000 1.130 233 Y CA 0.589 58.674 58.100 -0.025 0.000 1.254 233 Y CB 0.370 38.828 38.460 -0.003 0.000 1.000 233 Y HN 0.257 nan 8.280 nan 0.000 0.554 234 I N 0.645 121.255 120.570 0.067 0.000 2.362 234 I HA 0.198 4.365 4.170 -0.005 0.000 0.289 234 I C 0.101 176.177 176.117 -0.068 0.000 0.994 234 I CA -0.859 60.449 61.300 0.013 0.000 1.158 234 I CB 1.659 39.687 38.000 0.047 0.000 1.315 234 I HN 0.032 nan 8.210 nan 0.000 0.451 235 Q N 3.951 123.670 119.800 -0.135 0.000 2.319 235 Q HA 0.548 4.885 4.340 -0.005 0.000 0.209 235 Q C 0.091 176.050 176.000 -0.069 0.000 0.884 235 Q CA 0.168 55.862 55.803 -0.180 0.000 0.938 235 Q CB 0.970 29.471 28.738 -0.396 0.000 1.098 235 Q HN 0.753 nan 8.270 nan 0.000 0.517 236 A N -0.052 122.754 122.820 -0.024 0.000 2.605 236 A HA 0.677 4.994 4.320 -0.005 0.000 0.294 236 A C -1.615 175.995 177.584 0.042 0.000 1.062 236 A CA -0.623 51.425 52.037 0.019 0.000 0.682 236 A CB 1.073 20.081 19.000 0.013 0.000 1.278 236 A HN 0.121 nan 8.150 nan 0.000 0.410 237 I N 1.879 122.498 120.570 0.082 0.000 2.447 237 I HA 0.396 4.563 4.170 -0.005 0.000 0.287 237 I C -1.047 175.124 176.117 0.091 0.000 1.023 237 I CA -0.423 60.921 61.300 0.074 0.000 1.083 237 I CB 1.762 39.800 38.000 0.064 0.000 1.245 237 I HN 0.503 nan 8.210 nan 0.000 0.434 238 L N 6.227 127.483 121.223 0.054 0.000 2.313 238 L HA 0.918 5.255 4.340 -0.005 0.000 0.283 238 L C 0.041 176.872 176.870 -0.065 0.000 1.013 238 L CA -0.244 54.638 54.840 0.069 0.000 0.816 238 L CB 1.617 43.749 42.059 0.121 0.000 1.236 238 L HN 0.785 nan 8.230 nan 0.000 0.419 239 A N 2.197 124.938 122.820 -0.130 0.000 2.588 239 A HA 0.909 5.227 4.320 -0.005 0.000 0.309 239 A C -0.700 176.734 177.584 -0.249 0.000 1.173 239 A CA 0.044 51.816 52.037 -0.441 0.000 0.631 239 A CB 0.957 19.824 19.000 -0.221 0.000 1.364 239 A HN 0.689 nan 8.150 nan 0.000 0.526 240 G N -1.175 107.519 108.800 -0.177 0.000 3.108 240 G HA2 0.441 4.399 3.960 -0.005 0.000 0.268 240 G HA3 0.441 4.399 3.960 -0.005 0.000 0.268 240 G C 0.343 175.260 174.900 0.028 0.000 1.361 240 G CA 0.313 45.444 45.100 0.053 0.000 1.047 240 G HN 0.769 nan 8.290 nan 0.000 0.540 241 N N -0.682 118.054 118.700 0.059 0.000 2.166 241 N HA -0.090 4.647 4.740 -0.005 0.000 0.186 241 N C 2.337 177.871 175.510 0.041 0.000 1.019 241 N CA 2.133 55.211 53.050 0.045 0.000 0.856 241 N CB -0.098 38.422 38.487 0.056 0.000 0.993 241 N HN 0.471 nan 8.380 nan 0.000 0.426 242 A N 0.247 123.105 122.820 0.064 0.000 1.873 242 A HA -0.068 4.250 4.320 -0.005 0.000 0.215 242 A C 2.146 179.776 177.584 0.076 0.000 1.186 242 A CA 1.240 53.332 52.037 0.091 0.000 0.616 242 A CB -0.946 18.153 19.000 0.165 0.000 0.823 242 A HN 0.391 nan 8.150 nan 0.000 0.442 243 L N -0.045 121.186 121.223 0.014 0.000 1.989 243 L HA -0.129 4.208 4.340 -0.005 0.000 0.211 243 L C 2.685 179.539 176.870 -0.026 0.000 1.071 243 L CA 2.518 57.340 54.840 -0.029 0.000 0.749 243 L CB -0.843 41.163 42.059 -0.088 0.000 0.890 243 L HN 0.343 nan 8.230 nan 0.000 0.431 244 A N -1.209 121.581 122.820 -0.050 0.000 1.902 244 A HA -0.237 4.081 4.320 -0.005 0.000 0.217 244 A C 2.365 179.934 177.584 -0.026 0.000 1.181 244 A CA 2.621 54.615 52.037 -0.072 0.000 0.623 244 A CB -1.434 17.501 19.000 -0.108 0.000 0.818 244 A HN 0.663 nan 8.150 nan 0.000 0.443 245 T N -3.598 110.952 114.554 -0.007 0.000 2.904 245 T HA -0.118 4.229 4.350 -0.005 0.000 0.267 245 T C 1.756 176.477 174.700 0.034 0.000 1.059 245 T CA 1.363 63.477 62.100 0.024 0.000 1.137 245 T CB -0.602 68.305 68.868 0.065 0.000 0.879 245 T HN 0.584 nan 8.240 nan 0.000 0.467 246 H N 1.088 120.219 119.070 0.101 0.000 2.395 246 H HA 0.050 4.603 4.556 -0.005 0.000 0.299 246 H C 2.239 177.590 175.328 0.038 0.000 1.070 246 H CA 1.596 57.671 56.048 0.045 0.000 1.356 246 H CB -0.500 29.238 29.762 -0.040 0.000 1.401 246 H HN 0.530 nan 8.280 nan 0.000 0.524 247 D N 0.857 121.318 120.400 0.100 0.000 2.104 247 D HA -0.133 4.504 4.640 -0.005 0.000 0.194 247 D C 2.205 178.532 176.300 0.045 0.000 0.994 247 D CA 1.080 55.107 54.000 0.045 0.000 0.830 247 D CB -0.231 40.567 40.800 -0.002 0.000 0.959 247 D HN 0.275 nan 8.370 nan 0.000 0.452 248 I N 0.198 120.795 120.570 0.045 0.000 2.286 248 I HA -0.138 4.030 4.170 -0.005 0.000 0.245 248 I C 2.482 178.631 176.117 0.054 0.000 1.104 248 I CA 0.832 62.149 61.300 0.029 0.000 1.397 248 I CB -0.366 37.647 38.000 0.021 0.000 1.072 248 I HN 0.161 nan 8.210 nan 0.000 0.417 249 E N 1.050 121.347 120.200 0.161 0.000 2.114 249 E HA -0.301 4.047 4.350 -0.005 0.000 0.199 249 E C 2.244 178.965 176.600 0.202 0.000 1.008 249 E CA 2.169 58.739 56.400 0.283 0.000 0.810 249 E CB 0.030 29.965 29.700 0.392 0.000 0.739 249 E HN 0.560 nan 8.360 nan 0.000 0.456 250 S N -0.001 115.783 115.700 0.140 0.000 2.406 250 S HA 0.022 4.489 4.470 -0.005 0.000 0.228 250 S C 2.174 176.779 174.600 0.008 0.000 1.020 250 S CA 0.774 59.031 58.200 0.094 0.000 0.965 250 S CB -0.049 63.199 63.200 0.081 0.000 0.798 250 S HN 0.378 nan 8.310 nan 0.000 0.488 251 A N 2.151 124.951 122.820 -0.033 0.000 1.877 251 A HA 0.168 4.485 4.320 -0.005 0.000 0.216 251 A C 2.326 179.796 177.584 -0.189 0.000 1.186 251 A CA 1.404 53.380 52.037 -0.102 0.000 0.620 251 A CB -0.799 18.141 19.000 -0.100 0.000 0.822 251 A HN 0.537 nan 8.150 nan 0.000 0.443 252 L N -2.809 118.232 121.223 -0.303 0.000 2.095 252 L HA -0.080 4.257 4.340 -0.005 0.000 0.204 252 L C 1.941 178.355 176.870 -0.761 0.000 1.080 252 L CA 1.158 55.607 54.840 -0.652 0.000 0.759 252 L CB -0.293 41.120 42.059 -1.077 0.000 0.914 252 L HN 0.522 nan 8.230 nan 0.000 0.439 253 Y N -1.289 118.963 120.300 -0.081 0.000 2.453 253 Y HA 0.367 4.914 4.550 -0.005 0.000 0.247 253 Y C 1.658 177.526 175.900 -0.052 0.000 1.124 253 Y CA 0.044 58.044 58.100 -0.167 0.000 1.243 253 Y CB 0.400 38.580 38.460 -0.467 0.000 1.213 253 Y HN 0.157 nan 8.280 nan 0.000 0.523 254 G N 1.130 109.985 108.800 0.091 0.000 2.159 254 G HA2 -0.274 3.684 3.960 -0.005 0.000 0.256 254 G HA3 -0.274 3.684 3.960 -0.005 0.000 0.256 254 G C 0.279 175.265 174.900 0.142 0.000 0.977 254 G CA 0.592 45.748 45.100 0.093 0.000 0.652 254 G HN 0.511 nan 8.290 nan 0.000 0.531 255 T N -2.836 111.850 114.554 0.219 0.000 2.916 255 T HA 0.772 5.119 4.350 -0.005 0.000 0.292 255 T C -0.492 174.334 174.700 0.210 0.000 1.064 255 T CA 0.110 62.343 62.100 0.221 0.000 1.011 255 T CB 2.449 71.507 68.868 0.317 0.000 1.152 255 T HN 1.055 nan 8.240 nan 0.000 0.510 256 S N 0.959 116.748 115.700 0.149 0.000 2.647 256 S HA 0.534 5.001 4.470 -0.005 0.000 0.300 256 S C 0.237 174.836 174.600 -0.003 0.000 1.129 256 S CA -0.862 57.423 58.200 0.141 0.000 1.029 256 S CB -0.320 62.979 63.200 0.165 0.000 1.007 256 S HN 0.982 nan 8.310 nan 0.000 0.484 257 L N 3.813 125.014 121.223 -0.036 0.000 4.040 257 L HA -0.274 4.063 4.340 -0.005 0.000 0.410 257 L C 1.200 178.037 176.870 -0.054 0.000 1.187 257 L CA 0.573 55.346 54.840 -0.113 0.000 0.956 257 L CB -1.863 39.985 42.059 -0.353 0.000 2.022 257 L HN 1.175 nan 8.230 nan 0.000 0.897 258 G N -1.604 107.195 108.800 -0.002 0.000 2.159 258 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.256 258 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.256 258 G C 0.105 174.987 174.900 -0.030 0.000 0.977 258 G CA 0.130 45.183 45.100 -0.079 0.000 0.652 258 G HN 0.320 nan 8.290 nan 0.000 0.531 259 V N 1.665 121.579 119.914 -0.001 0.000 2.394 259 V HA 0.392 4.510 4.120 -0.005 0.000 0.282 259 V C 0.702 176.824 176.094 0.048 0.000 1.031 259 V CA -1.090 61.214 62.300 0.006 0.000 0.881 259 V CB 1.705 33.513 31.823 -0.025 0.000 0.982 259 V HN 0.432 nan 8.190 nan 0.000 0.451 260 N N 4.348 123.079 118.700 0.052 0.000 2.475 260 N HA 0.041 4.778 4.740 -0.005 0.000 0.267 260 N C 0.920 176.461 175.510 0.050 0.000 1.169 260 N CA -0.477 52.614 53.050 0.068 0.000 0.947 260 N CB 1.124 39.647 38.487 0.060 0.000 1.061 260 N HN 0.493 nan 8.380 nan 0.000 0.466 261 I N 3.701 124.304 120.570 0.056 0.000 2.286 261 I HA -0.196 3.972 4.170 -0.005 0.000 0.248 261 I C 2.029 178.163 176.117 0.029 0.000 1.115 261 I CA 1.228 62.553 61.300 0.042 0.000 1.392 261 I CB -0.658 37.368 38.000 0.042 0.000 1.065 261 I HN 0.576 nan 8.210 nan 0.000 0.418 262 K N 0.162 120.579 120.400 0.029 0.000 2.305 262 K HA 0.032 4.349 4.320 -0.005 0.000 0.199 262 K C 1.795 178.406 176.600 0.018 0.000 1.047 262 K CA 1.393 57.692 56.287 0.020 0.000 0.976 262 K CB 0.025 32.537 32.500 0.019 0.000 0.765 262 K HN 0.488 nan 8.250 nan 0.000 0.474 263 T N -3.578 110.989 114.554 0.021 0.000 2.985 263 T HA 0.359 4.706 4.350 -0.005 0.000 0.254 263 T C 0.992 175.701 174.700 0.014 0.000 1.021 263 T CA 0.562 62.672 62.100 0.017 0.000 0.957 263 T CB 0.445 69.324 68.868 0.019 0.000 1.047 263 T HN 0.097 nan 8.240 nan 0.000 0.511 264 A N 0.954 123.784 122.820 0.016 0.000 2.847 264 A HA -0.180 4.137 4.320 -0.005 0.000 0.263 264 A C 0.229 177.817 177.584 0.005 0.000 1.391 264 A CA 1.301 53.344 52.037 0.010 0.000 0.866 264 A CB -2.474 16.530 19.000 0.006 0.000 1.057 264 A HN 0.689 nan 8.150 nan 0.000 0.673 265 K N 0.173 120.580 120.400 0.010 0.000 2.207 265 K HA 0.573 4.891 4.320 -0.005 0.000 0.255 265 K C -2.793 173.811 176.600 0.007 0.000 0.941 265 K CA -2.217 54.074 56.287 0.006 0.000 0.825 265 K CB 1.821 34.327 32.500 0.010 0.000 1.119 265 K HN 0.177 nan 8.250 nan 0.000 0.430 266 P HA -0.009 nan 4.420 nan 0.000 0.271 266 P C -0.416 176.886 177.300 0.003 0.000 1.218 266 P CA -0.386 62.709 63.100 -0.009 0.000 0.780 266 P CB 0.684 32.373 31.700 -0.019 0.000 0.901 267 V N -0.697 119.216 119.914 -0.003 0.000 2.769 267 V HA 0.582 4.699 4.120 -0.005 0.000 0.312 267 V C 0.285 176.372 176.094 -0.011 0.000 1.058 267 V CA -0.876 61.433 62.300 0.015 0.000 0.952 267 V CB 0.881 32.746 31.823 0.070 0.000 1.019 267 V HN 0.650 nan 8.190 nan 0.000 0.445 268 T N 0.521 115.083 114.554 0.014 0.000 2.871 268 T HA 0.441 4.788 4.350 -0.005 0.000 0.296 268 T C 1.363 176.053 174.700 -0.015 0.000 0.998 268 T CA 0.516 62.627 62.100 0.017 0.000 1.162 268 T CB 0.180 69.067 68.868 0.031 0.000 0.947 268 T HN 2.632 nan 8.240 nan 0.000 0.536 269 G N 2.504 111.294 108.800 -0.017 0.000 2.168 269 G HA2 -0.244 3.714 3.960 -0.005 0.000 0.263 269 G HA3 -0.244 3.714 3.960 -0.005 0.000 0.263 269 G C 1.140 175.693 174.900 -0.578 0.000 0.977 269 G CA 0.259 45.233 45.100 -0.211 0.000 0.659 269 G HN 1.389 nan 8.290 nan 0.000 0.533 270 G N 0.354 108.850 108.800 -0.506 0.000 2.479 270 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.220 270 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.220 270 G C 1.166 175.681 174.900 -0.640 0.000 1.115 270 G CA 1.688 46.252 45.100 -0.892 0.000 0.757 270 G HN 1.167 nan 8.290 nan 0.000 0.560 271 H N -0.674 118.193 119.070 -0.338 0.000 2.518 271 H HA 0.184 4.737 4.556 -0.005 0.000 0.289 271 H C 2.057 177.236 175.328 -0.248 0.000 1.051 271 H CA 1.155 57.072 56.048 -0.218 0.000 1.280 271 H CB 0.144 29.816 29.762 -0.150 0.000 1.380 271 H HN 0.156 nan 8.280 nan 0.000 0.566 272 K N 0.459 120.358 120.400 -0.834 0.000 2.361 272 K HA 0.002 4.319 4.320 -0.005 0.000 0.196 272 K C 1.411 177.516 176.600 -0.825 0.000 1.039 272 K CA 0.522 56.290 56.287 -0.865 0.000 1.001 272 K CB -0.068 31.741 32.500 -1.153 0.000 0.795 272 K HN 0.671 nan 8.250 nan 0.000 0.495 273 H N -0.695 118.043 119.070 -0.553 0.000 2.387 273 H HA -0.115 4.438 4.556 -0.005 0.000 0.299 273 H C 2.127 177.416 175.328 -0.064 0.000 1.090 273 H CA 1.051 56.848 56.048 -0.418 0.000 1.332 273 H CB 0.056 29.694 29.762 -0.206 0.000 1.386 273 H HN 0.350 nan 8.280 nan 0.000 0.516 274 H N 0.456 119.540 119.070 0.024 0.000 2.293 274 H HA -0.146 4.408 4.556 -0.005 0.000 0.300 274 H C 2.323 177.657 175.328 0.011 0.000 1.082 274 H CA 1.320 57.400 56.048 0.053 0.000 1.308 274 H CB 0.073 29.876 29.762 0.069 0.000 1.375 274 H HN 0.254 nan 8.280 nan 0.000 0.495 275 I N 0.939 121.408 120.570 -0.168 0.000 2.286 275 I HA -0.287 3.880 4.170 -0.005 0.000 0.248 275 I C 1.649 177.782 176.117 0.025 0.000 1.115 275 I CA 1.071 62.273 61.300 -0.163 0.000 1.392 275 I CB -0.663 37.257 38.000 -0.132 0.000 1.065 275 I HN 0.267 nan 8.210 nan 0.000 0.418 276 Y N 0.791 121.083 120.300 -0.013 0.000 2.224 276 Y HA -0.129 4.418 4.550 -0.005 0.000 0.289 276 Y C 2.618 178.610 175.900 0.153 0.000 1.146 276 Y CA 0.790 58.913 58.100 0.038 0.000 1.182 276 Y CB -1.706 36.712 38.460 -0.070 0.000 0.983 276 Y HN 0.251 nan 8.280 nan 0.000 0.524 277 A N 0.024 123.068 122.820 0.372 0.000 1.898 277 A HA -0.120 4.197 4.320 -0.005 0.000 0.216 277 A C 2.346 179.993 177.584 0.105 0.000 1.181 277 A CA 1.505 53.708 52.037 0.276 0.000 0.620 277 A CB -1.028 18.142 19.000 0.284 0.000 0.819 277 A HN 0.412 nan 8.150 nan 0.000 0.442 278 I N -0.206 120.370 120.570 0.010 0.000 2.179 278 I HA -0.255 3.912 4.170 -0.005 0.000 0.242 278 I C 2.407 178.532 176.117 0.012 0.000 1.088 278 I CA 1.559 62.836 61.300 -0.039 0.000 1.357 278 I CB -0.400 37.515 38.000 -0.142 0.000 1.051 278 I HN 0.350 nan 8.210 nan 0.000 0.409 279 N N 1.121 119.848 118.700 0.045 0.000 2.104 279 N HA -0.182 4.555 4.740 -0.005 0.000 0.190 279 N C 1.785 177.326 175.510 0.052 0.000 1.024 279 N CA 1.766 54.849 53.050 0.056 0.000 0.853 279 N CB -0.148 38.395 38.487 0.094 0.000 1.008 279 N HN 0.362 nan 8.380 nan 0.000 0.424 280 A N 0.337 123.200 122.820 0.072 0.000 1.933 280 A HA -0.070 4.247 4.320 -0.005 0.000 0.218 280 A C 2.046 179.648 177.584 0.031 0.000 1.175 280 A CA 1.028 53.095 52.037 0.050 0.000 0.628 280 A CB -0.461 18.575 19.000 0.061 0.000 0.814 280 A HN 0.285 nan 8.150 nan 0.000 0.444 281 I N 0.387 120.976 120.570 0.032 0.000 2.333 281 I HA -0.140 4.027 4.170 -0.005 0.000 0.246 281 I C 1.857 177.988 176.117 0.023 0.000 1.106 281 I CA 1.046 62.361 61.300 0.025 0.000 1.411 281 I CB -1.797 36.217 38.000 0.023 0.000 1.082 281 I HN 0.262 nan 8.210 nan 0.000 0.420 282 N N 1.321 120.033 118.700 0.020 0.000 2.061 282 N HA -0.236 4.501 4.740 -0.005 0.000 0.193 282 N C 1.631 177.151 175.510 0.018 0.000 1.030 282 N CA 1.702 54.763 53.050 0.018 0.000 0.856 282 N CB -0.505 37.991 38.487 0.014 0.000 1.023 282 N HN 0.362 nan 8.380 nan 0.000 0.424 283 D N 0.249 120.660 120.400 0.018 0.000 2.097 283 D HA -0.018 4.619 4.640 -0.005 0.000 0.195 283 D C 1.706 178.014 176.300 0.014 0.000 0.989 283 D CA 1.402 55.411 54.000 0.014 0.000 0.827 283 D CB -0.278 40.530 40.800 0.013 0.000 0.966 283 D HN 0.242 nan 8.370 nan 0.000 0.456 284 A N -0.992 121.838 122.820 0.016 0.000 1.972 284 A HA 0.213 4.530 4.320 -0.005 0.000 0.219 284 A C 2.094 179.690 177.584 0.019 0.000 1.169 284 A CA 2.335 54.382 52.037 0.017 0.000 0.635 284 A CB -0.539 18.473 19.000 0.020 0.000 0.810 284 A HN 0.562 nan 8.150 nan 0.000 0.446 285 G N -1.417 107.396 108.800 0.021 0.000 2.307 285 G HA2 -0.145 3.813 3.960 -0.005 0.000 0.210 285 G HA3 -0.145 3.813 3.960 -0.005 0.000 0.210 285 G C -0.017 174.901 174.900 0.030 0.000 1.005 285 G CA 0.687 45.800 45.100 0.022 0.000 0.634 285 G HN 1.637 nan 8.290 nan 0.000 0.496 286 N N -1.446 117.276 118.700 0.037 0.000 3.465 286 N HA 0.376 5.114 4.740 -0.005 0.000 0.244 286 N C 0.588 176.134 175.510 0.059 0.000 1.454 286 N CA -0.229 52.853 53.050 0.053 0.000 0.865 286 N CB -0.081 38.441 38.487 0.058 0.000 1.439 286 N HN 0.083 nan 8.380 nan 0.000 0.480 287 I N -0.061 120.559 120.570 0.084 0.000 2.179 287 I HA -0.203 3.964 4.170 -0.005 0.000 0.242 287 I C 2.442 178.608 176.117 0.083 0.000 1.088 287 I CA 1.363 62.711 61.300 0.080 0.000 1.357 287 I CB -0.281 37.771 38.000 0.086 0.000 1.051 287 I HN 0.702 nan 8.210 nan 0.000 0.409 288 K N 1.093 121.550 120.400 0.096 0.000 2.044 288 K HA -0.256 4.061 4.320 -0.005 0.000 0.210 288 K C 1.932 178.559 176.600 0.046 0.000 1.049 288 K CA 2.069 58.395 56.287 0.066 0.000 0.927 288 K CB -0.071 32.461 32.500 0.053 0.000 0.713 288 K HN 0.240 nan 8.250 nan 0.000 0.443 289 N N 0.527 119.252 118.700 0.042 0.000 2.120 289 N HA -0.143 4.594 4.740 -0.005 0.000 0.188 289 N C 1.615 177.145 175.510 0.034 0.000 1.024 289 N CA 1.454 54.523 53.050 0.032 0.000 0.852 289 N CB -0.502 38.001 38.487 0.027 0.000 1.003 289 N HN 0.343 nan 8.380 nan 0.000 0.424 290 A N 0.437 123.281 122.820 0.039 0.000 1.972 290 A HA -0.070 4.247 4.320 -0.005 0.000 0.219 290 A C 2.447 180.065 177.584 0.056 0.000 1.169 290 A CA 1.212 53.272 52.037 0.038 0.000 0.635 290 A CB -0.643 18.378 19.000 0.034 0.000 0.810 290 A HN 0.116 nan 8.150 nan 0.000 0.446 291 V N -0.096 119.865 119.914 0.078 0.000 2.323 291 V HA -0.231 3.886 4.120 -0.005 0.000 0.244 291 V C 2.372 178.517 176.094 0.085 0.000 1.041 291 V CA 2.142 64.514 62.300 0.120 0.000 1.025 291 V CB -0.804 31.079 31.823 0.100 0.000 0.656 291 V HN 0.628 nan 8.190 nan 0.000 0.451 292 E N 0.774 121.004 120.200 0.050 0.000 2.118 292 E HA -0.200 4.147 4.350 -0.005 0.000 0.195 292 E C 2.225 178.845 176.600 0.033 0.000 0.992 292 E CA 1.653 58.074 56.400 0.035 0.000 0.804 292 E CB -0.236 29.478 29.700 0.022 0.000 0.741 292 E HN 0.718 nan 8.360 nan 0.000 0.458 293 S N -0.685 115.033 115.700 0.030 0.000 2.555 293 S HA 0.058 4.525 4.470 -0.005 0.000 0.230 293 S C 1.651 176.263 174.600 0.019 0.000 0.978 293 S CA 0.578 58.791 58.200 0.020 0.000 0.934 293 S CB 0.180 63.388 63.200 0.014 0.000 0.766 293 S HN 0.404 nan 8.310 nan 0.000 0.533 294 G N 0.190 109.009 108.800 0.032 0.000 2.162 294 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.260 294 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.260 294 G C 0.729 175.627 174.900 -0.004 0.000 0.976 294 G CA 0.347 45.461 45.100 0.022 0.000 0.655 294 G HN 0.595 nan 8.290 nan 0.000 0.533 295 V N -0.365 119.547 119.914 -0.003 0.000 2.307 295 V HA 0.112 4.229 4.120 -0.005 0.000 0.245 295 V C 1.465 177.528 176.094 -0.050 0.000 1.045 295 V CA 1.917 64.200 62.300 -0.030 0.000 1.024 295 V CB -0.183 31.629 31.823 -0.019 0.000 0.651 295 V HN 0.452 nan 8.190 nan 0.000 0.449 296 L N 0.423 121.641 121.223 -0.008 0.000 2.265 296 L HA 0.357 4.694 4.340 -0.005 0.000 0.289 296 L C 0.540 177.403 176.870 -0.012 0.000 1.033 296 L CA 0.466 55.300 54.840 -0.010 0.000 0.814 296 L CB 0.885 42.976 42.059 0.054 0.000 1.203 296 L HN -0.010 nan 8.230 nan 0.000 0.423 297 K N 3.818 124.077 120.400 -0.235 0.000 2.402 297 K HA 0.231 4.549 4.320 -0.005 0.000 0.204 297 K C -0.596 175.332 176.600 -1.121 0.000 1.056 297 K CA 0.065 56.039 56.287 -0.521 0.000 1.069 297 K CB 0.879 33.205 32.500 -0.290 0.000 0.888 297 K HN 0.786 nan 8.250 nan 0.000 0.546 298 E N -0.924 118.776 120.200 -0.834 0.000 2.409 298 E HA 0.541 4.888 4.350 -0.005 0.000 0.280 298 E C -0.394 176.103 176.600 -0.171 0.000 1.079 298 E CA -1.021 55.017 56.400 -0.603 0.000 0.840 298 E CB 1.504 31.010 29.700 -0.323 0.000 1.309 298 E HN 0.007 nan 8.360 nan 0.000 0.447 299 G N 0.336 109.129 108.800 -0.011 0.000 2.434 299 G HA2 -0.006 3.951 3.960 -0.005 0.000 0.671 299 G HA3 -0.006 3.951 3.960 -0.005 0.000 0.671 299 G C -0.379 174.581 174.900 0.100 0.000 1.280 299 G CA -0.509 44.614 45.100 0.039 0.000 0.975 299 G HN 0.607 nan 8.290 nan 0.000 0.510 303 Q N 0.403 120.253 119.800 0.082 0.000 2.170 303 Q HA -0.147 4.190 4.340 -0.005 0.000 0.203 303 Q C 2.058 178.030 176.000 -0.046 0.000 0.976 303 Q CA 1.764 57.558 55.803 -0.016 0.000 0.858 303 Q CB -0.612 28.181 28.738 0.091 0.000 0.907 303 Q HN 0.637 nan 8.270 nan 0.000 0.433 304 C N 0.451 119.755 119.300 0.005 0.000 2.432 304 C HA -0.109 4.348 4.460 -0.005 0.000 0.277 304 C C 2.690 177.710 174.990 0.050 0.000 1.249 304 C CA 0.099 59.159 59.018 0.069 0.000 1.725 304 C CB -0.933 26.917 27.740 0.183 0.000 2.028 304 C HN 0.411 nan 8.230 nan 0.000 0.477 305 I N 1.390 121.968 120.570 0.015 0.000 2.127 305 I HA -0.164 4.003 4.170 -0.005 0.000 0.241 305 I C 2.394 178.440 176.117 -0.118 0.000 1.075 305 I CA 1.717 62.999 61.300 -0.030 0.000 1.334 305 I CB -1.328 36.641 38.000 -0.053 0.000 1.040 305 I HN 0.337 nan 8.210 nan 0.000 0.405 306 K N 0.646 120.894 120.400 -0.254 0.000 2.147 306 K HA -0.074 4.244 4.320 -0.005 0.000 0.205 306 K C 1.347 177.876 176.600 -0.119 0.000 1.049 306 K CA 0.884 57.022 56.287 -0.247 0.000 0.936 306 K CB -0.416 31.848 32.500 -0.393 0.000 0.722 306 K HN 0.454 nan 8.250 nan 0.000 0.446 307 N N 0.821 119.474 118.700 -0.079 0.000 2.203 307 N HA 0.020 4.757 4.740 -0.005 0.000 0.207 307 N C -0.796 174.709 175.510 -0.009 0.000 1.130 307 N CA -0.024 53.007 53.050 -0.031 0.000 0.861 307 N CB 0.194 38.673 38.487 -0.013 0.000 1.005 307 N HN 0.193 nan 8.380 nan 0.000 0.507 308 N N 0.578 119.270 118.700 -0.014 0.000 2.725 308 N HA -0.190 4.547 4.740 -0.005 0.000 0.251 308 N C -1.123 174.393 175.510 0.010 0.000 1.031 308 N CA 0.251 53.299 53.050 -0.004 0.000 0.720 308 N CB -1.245 37.239 38.487 -0.006 0.000 0.930 308 N HN 0.267 nan 8.380 nan 0.000 0.543 309 I N 1.331 121.919 120.570 0.029 0.000 2.325 309 I HA 0.275 4.442 4.170 -0.005 0.000 0.291 309 I C -1.654 174.495 176.117 0.055 0.000 1.019 309 I CA -1.929 59.396 61.300 0.041 0.000 1.302 309 I CB 0.697 38.729 38.000 0.054 0.000 1.401 309 I HN -0.031 nan 8.210 nan 0.000 0.485 310 P HA 0.154 nan 4.420 nan 0.000 0.275 310 P C -1.518 175.788 177.300 0.011 0.000 1.228 310 P CA -0.010 63.039 63.100 -0.084 0.000 0.786 310 P CB 0.494 32.153 31.700 -0.068 0.000 0.927 311 Y N -0.833 119.468 120.300 0.003 0.000 2.581 311 Y HA 0.731 5.278 4.550 -0.005 0.000 0.345 311 Y C -1.207 174.701 175.900 0.014 0.000 1.036 311 Y CA -1.633 56.471 58.100 0.006 0.000 1.042 311 Y CB 1.013 39.474 38.460 0.002 0.000 1.289 311 Y HN 0.052 nan 8.280 nan 0.000 0.471 312 V N 3.629 123.674 119.914 0.219 0.000 2.443 312 V HA 0.381 4.498 4.120 -0.005 0.000 0.293 312 V C -0.681 175.532 176.094 0.199 0.000 1.021 312 V CA -0.813 61.580 62.300 0.154 0.000 0.848 312 V CB 1.486 33.366 31.823 0.096 0.000 0.998 312 V HN 0.721 nan 8.190 nan 0.000 0.424 313 L N 4.638 125.985 121.223 0.208 0.000 2.276 313 L HA 0.746 5.083 4.340 -0.005 0.000 0.286 313 L C 0.521 177.478 176.870 0.145 0.000 1.024 313 L CA -0.464 54.473 54.840 0.163 0.000 0.826 313 L CB 1.549 43.696 42.059 0.147 0.000 1.211 313 L HN 0.719 nan 8.230 nan 0.000 0.422 314 A N 2.767 125.698 122.820 0.184 0.000 2.320 314 A HA 0.642 4.959 4.320 -0.005 0.000 0.287 314 A C 0.615 178.272 177.584 0.122 0.000 1.181 314 A CA -0.213 51.910 52.037 0.144 0.000 0.831 314 A CB 0.711 19.796 19.000 0.141 0.000 1.102 314 A HN 0.749 nan 8.150 nan 0.000 0.513 315 G N 1.040 109.888 108.800 0.079 0.000 2.544 315 G HA2 0.460 4.417 3.960 -0.005 0.000 0.242 315 G HA3 0.460 4.417 3.960 -0.005 0.000 0.242 315 G C 0.263 175.197 174.900 0.056 0.000 1.247 315 G CA 0.602 45.740 45.100 0.064 0.000 0.840 315 G HN 1.561 nan 8.290 nan 0.000 0.578 316 S N 0.113 115.847 115.700 0.055 0.000 2.588 316 S HA 0.348 4.815 4.470 -0.005 0.000 0.275 316 S C 1.313 175.936 174.600 0.039 0.000 1.130 316 S CA -0.332 57.895 58.200 0.046 0.000 0.855 316 S CB 1.389 64.627 63.200 0.062 0.000 1.116 316 S HN 1.047 nan 8.310 nan 0.000 0.472 317 I N -0.373 120.214 120.570 0.030 0.000 2.700 317 I HA -0.020 4.147 4.170 -0.005 0.000 0.261 317 I C 1.989 178.126 176.117 0.033 0.000 1.219 317 I CA 0.807 62.122 61.300 0.026 0.000 1.463 317 I CB -0.436 37.575 38.000 0.019 0.000 1.092 317 I HN 0.544 nan 8.210 nan 0.000 0.452 318 R N 1.156 121.681 120.500 0.043 0.000 2.276 318 R HA 0.039 4.376 4.340 -0.005 0.000 0.203 318 R C -0.230 176.104 176.300 0.056 0.000 1.017 318 R CA 0.336 56.466 56.100 0.051 0.000 1.010 318 R CB -0.309 30.030 30.300 0.065 0.000 0.900 318 R HN 0.416 nan 8.270 nan 0.000 0.469 319 D N 1.659 122.091 120.400 0.052 0.000 2.344 319 D HA -0.029 4.608 4.640 -0.005 0.000 0.253 319 D C 0.345 176.664 176.300 0.031 0.000 1.255 319 D CA 0.268 54.297 54.000 0.048 0.000 0.894 319 D CB 1.139 41.966 40.800 0.045 0.000 1.067 319 D HN 0.312 nan 8.370 nan 0.000 0.492 320 D N 0.695 121.111 120.400 0.026 0.000 2.289 320 D HA 0.013 4.650 4.640 -0.005 0.000 0.207 320 D C 1.011 177.310 176.300 -0.001 0.000 0.966 320 D CA -0.165 53.842 54.000 0.013 0.000 0.868 320 D CB 0.289 41.097 40.800 0.012 0.000 0.943 320 D HN 0.312 nan 8.370 nan 0.000 0.514 321 G N 1.164 109.955 108.800 -0.014 0.000 4.713 321 G HA2 0.320 4.277 3.960 -0.005 0.000 0.318 321 G HA3 0.320 4.277 3.960 -0.005 0.000 0.318 321 G C -2.807 172.078 174.900 -0.025 0.000 1.435 321 G CA -1.111 43.969 45.100 -0.032 0.000 0.965 321 G HN 0.048 nan 8.290 nan 0.000 0.542 322 P HA 0.287 nan 4.420 nan 0.000 0.275 322 P C 0.806 178.112 177.300 0.009 0.000 1.227 322 P CA -0.301 62.806 63.100 0.012 0.000 0.781 322 P CB 1.686 33.401 31.700 0.025 0.000 0.906 323 I N 0.922 121.500 120.570 0.013 0.000 2.945 323 I HA 0.258 4.425 4.170 -0.005 0.000 0.292 323 I C -1.588 174.549 176.117 0.034 0.000 1.093 323 I CA -2.360 58.952 61.300 0.019 0.000 1.336 323 I CB -0.315 37.696 38.000 0.018 0.000 1.435 323 I HN 0.101 nan 8.210 nan 0.000 0.593 324 P HA -0.098 nan 4.420 nan 0.000 0.220 324 P C 0.484 177.818 177.300 0.056 0.000 1.148 324 P CA 1.280 64.404 63.100 0.040 0.000 0.803 324 P CB -0.055 31.666 31.700 0.035 0.000 0.782 325 D N -1.348 119.101 120.400 0.082 0.000 2.310 325 D HA -0.053 4.584 4.640 -0.005 0.000 0.212 325 D C 0.381 176.749 176.300 0.113 0.000 0.965 325 D CA 0.534 54.608 54.000 0.123 0.000 0.879 325 D CB -0.448 40.492 40.800 0.234 0.000 0.921 325 D HN 0.028 nan 8.370 nan 0.000 0.510 326 V N 1.736 121.701 119.914 0.086 0.000 2.572 326 V HA 0.033 4.150 4.120 -0.005 0.000 0.291 326 V C 0.592 176.723 176.094 0.062 0.000 1.039 326 V CA -0.281 62.066 62.300 0.079 0.000 1.055 326 V CB 1.037 32.898 31.823 0.063 0.000 0.969 326 V HN 0.075 nan 8.190 nan 0.000 0.482 327 I N 5.332 125.941 120.570 0.064 0.000 2.322 327 I HA 0.116 4.283 4.170 -0.005 0.000 0.292 327 I C 1.612 177.754 176.117 0.041 0.000 1.060 327 I CA -0.024 61.304 61.300 0.046 0.000 1.309 327 I CB 1.262 39.288 38.000 0.044 0.000 1.415 327 I HN 0.847 nan 8.210 nan 0.000 0.492 328 T N 0.289 114.862 114.554 0.032 0.000 3.023 328 T HA -0.061 4.287 4.350 -0.005 0.000 0.266 328 T C 0.707 175.419 174.700 0.020 0.000 1.093 328 T CA 0.193 62.309 62.100 0.027 0.000 1.129 328 T CB 0.028 68.910 68.868 0.023 0.000 0.899 328 T HN 0.523 nan 8.240 nan 0.000 0.491 329 D N 2.831 123.241 120.400 0.017 0.000 2.295 329 D HA 0.221 4.859 4.640 -0.005 0.000 0.248 329 D C 0.510 176.814 176.300 0.008 0.000 1.154 329 D CA -0.118 53.888 54.000 0.010 0.000 0.857 329 D CB 1.548 42.352 40.800 0.007 0.000 1.117 329 D HN 0.501 nan 8.370 nan 0.000 0.468 333 A N 0.037 122.865 122.820 0.012 0.000 1.877 333 A HA -0.284 4.033 4.320 -0.005 0.000 0.216 333 A C 1.960 179.553 177.584 0.015 0.000 1.186 333 A CA 2.598 54.648 52.037 0.021 0.000 0.620 333 A CB -0.520 18.497 19.000 0.028 0.000 0.822 333 A HN 0.635 nan 8.150 nan 0.000 0.443 334 Q N -0.500 119.300 119.800 0.001 0.000 2.061 334 Q HA -0.265 4.073 4.340 -0.005 0.000 0.204 334 Q C 1.387 177.388 176.000 0.003 0.000 0.984 334 Q CA 2.038 57.837 55.803 -0.006 0.000 0.846 334 Q CB -0.227 28.502 28.738 -0.015 0.000 0.902 334 Q HN 0.620 nan 8.270 nan 0.000 0.421 335 D N 0.656 121.058 120.400 0.004 0.000 2.117 335 D HA -0.105 4.532 4.640 -0.005 0.000 0.197 335 D C 0.787 177.094 176.300 0.011 0.000 0.987 335 D CA 0.929 54.934 54.000 0.007 0.000 0.829 335 D CB -0.117 40.687 40.800 0.006 0.000 0.961 335 D HN 0.195 nan 8.370 nan 0.000 0.460 339 T N -1.221 113.346 114.554 0.023 0.000 2.867 339 T HA -0.039 4.309 4.350 -0.005 0.000 0.268 339 T C 1.546 176.263 174.700 0.028 0.000 1.057 339 T CA 1.852 63.968 62.100 0.027 0.000 1.136 339 T CB -0.329 68.552 68.868 0.022 0.000 0.874 339 T HN 0.229 nan 8.240 nan 0.000 0.466 340 T N 2.266 116.835 114.554 0.025 0.000 2.777 340 T HA 0.076 4.423 4.350 -0.005 0.000 0.266 340 T C 1.238 175.955 174.700 0.029 0.000 1.040 340 T CA 1.113 63.228 62.100 0.025 0.000 1.141 340 T CB -0.573 68.310 68.868 0.025 0.000 0.868 340 T HN 0.630 nan 8.240 nan 0.000 0.444 344 K N 1.148 121.602 120.400 0.089 0.000 2.168 344 K HA 0.328 4.645 4.320 -0.005 0.000 0.258 344 K C 0.914 177.575 176.600 0.102 0.000 1.010 344 K CA -0.373 55.958 56.287 0.072 0.000 0.929 344 K CB 1.355 33.880 32.500 0.041 0.000 0.998 344 K HN -0.006 nan 8.250 nan 0.000 0.479 351 S N 1.124 116.792 115.700 -0.053 0.000 3.608 351 S HA -0.176 4.291 4.470 -0.005 0.000 0.382 351 S C -0.161 174.428 174.600 -0.018 0.000 0.945 351 S CA 1.527 59.705 58.200 -0.037 0.000 1.256 351 S CB -0.526 62.652 63.200 -0.037 0.000 0.913 351 S HN 0.921 nan 8.310 nan 0.000 0.518 352 T N 1.756 116.310 114.554 -0.001 0.000 3.578 352 T HA 0.442 4.789 4.350 -0.005 0.000 0.329 352 T C 0.464 175.192 174.700 0.047 0.000 0.913 352 T CA -0.143 61.978 62.100 0.035 0.000 1.029 352 T CB 0.841 69.742 68.868 0.054 0.000 1.045 352 T HN 0.347 nan 8.240 nan 0.000 0.460 353 L N 6.023 127.269 121.223 0.039 0.000 2.005 353 L HA 0.191 4.528 4.340 -0.005 0.000 0.207 353 L C 2.044 178.934 176.870 0.033 0.000 1.072 353 L CA 2.033 56.889 54.840 0.026 0.000 0.744 353 L CB -0.904 41.165 42.059 0.017 0.000 0.895 353 L HN 0.748 nan 8.230 nan 0.000 0.433 354 L N -0.638 120.615 121.223 0.050 0.000 1.990 354 L HA -0.271 4.066 4.340 -0.005 0.000 0.213 354 L C 2.414 179.266 176.870 -0.029 0.000 1.072 354 L CA 2.163 57.010 54.840 0.010 0.000 0.755 354 L CB -0.979 41.095 42.059 0.027 0.000 0.889 354 L HN 0.445 nan 8.230 nan 0.000 0.432 355 H N -1.418 117.653 119.070 0.002 0.000 2.470 355 H HA 0.034 4.587 4.556 -0.005 0.000 0.289 355 H C 2.348 177.674 175.328 -0.004 0.000 1.033 355 H CA 1.189 57.239 56.048 0.002 0.000 1.331 355 H CB -0.061 29.704 29.762 0.006 0.000 1.414 355 H HN 0.345 nan 8.280 nan 0.000 0.545 356 S N -0.367 115.391 115.700 0.098 0.000 2.348 356 S HA -0.149 4.319 4.470 -0.005 0.000 0.221 356 S C 2.385 176.993 174.600 0.013 0.000 1.033 356 S CA 1.349 59.574 58.200 0.042 0.000 1.010 356 S CB -0.334 62.877 63.200 0.018 0.000 0.891 356 S HN 0.160 nan 8.310 nan 0.000 0.442 357 V N 1.938 121.852 119.914 0.001 0.000 2.358 357 V HA -0.159 3.958 4.120 -0.005 0.000 0.246 357 V C 2.622 178.699 176.094 -0.029 0.000 1.047 357 V CA 1.614 63.904 62.300 -0.017 0.000 1.035 357 V CB -1.224 30.587 31.823 -0.020 0.000 0.658 357 V HN 0.529 nan 8.190 nan 0.000 0.452 358 A N -0.089 122.703 122.820 -0.046 0.000 1.908 358 A HA -0.237 4.080 4.320 -0.005 0.000 0.218 358 A C 2.399 179.961 177.584 -0.037 0.000 1.181 358 A CA 2.665 54.662 52.037 -0.066 0.000 0.627 358 A CB -0.946 17.967 19.000 -0.144 0.000 0.818 358 A HN 0.516 nan 8.150 nan 0.000 0.445 359 T N -0.506 114.042 114.554 -0.010 0.000 2.812 359 T HA 0.043 4.390 4.350 -0.005 0.000 0.264 359 T C 2.011 176.705 174.700 -0.011 0.000 1.042 359 T CA 1.179 63.283 62.100 0.006 0.000 1.140 359 T CB -0.639 68.253 68.868 0.039 0.000 0.870 359 T HN 0.567 nan 8.240 nan 0.000 0.445 360 G N 2.230 111.021 108.800 -0.015 0.000 2.442 360 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.219 360 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.219 360 G C 1.606 176.480 174.900 -0.043 0.000 1.141 360 G CA 0.705 45.787 45.100 -0.030 0.000 0.763 360 G HN 0.379 nan 8.290 nan 0.000 0.554 361 N N 0.098 118.775 118.700 -0.038 0.000 2.348 361 N HA 0.006 4.743 4.740 -0.005 0.000 0.185 361 N C 1.139 176.624 175.510 -0.043 0.000 1.019 361 N CA 0.411 53.436 53.050 -0.043 0.000 0.880 361 N CB -0.086 38.379 38.487 -0.037 0.000 0.965 361 N HN 0.330 nan 8.380 nan 0.000 0.437 365 S N -0.296 115.255 115.700 -0.248 0.000 2.474 365 S HA -0.160 4.307 4.470 -0.005 0.000 0.235 365 S C 1.532 176.128 174.600 -0.007 0.000 0.997 365 S CA 1.098 59.265 58.200 -0.055 0.000 0.949 365 S CB -0.931 62.385 63.200 0.195 0.000 0.766 365 S HN 0.597 nan 8.310 nan 0.000 0.517 366 Y N 1.079 121.428 120.300 0.082 0.000 2.546 366 Y HA 0.489 5.035 4.550 -0.007 0.000 0.287 366 Y C 0.555 176.485 175.900 0.050 0.000 1.158 366 Y CA -1.568 56.569 58.100 0.062 0.000 1.307 366 Y CB -0.894 37.600 38.460 0.057 0.000 1.036 366 Y HN 0.181 nan 8.280 nan 0.000 0.532 367 I N 2.666 123.265 120.570 0.047 0.000 2.416 367 I HA 0.086 4.253 4.170 -0.005 0.000 0.288 367 I C 0.313 176.469 176.117 0.065 0.000 1.051 367 I CA -0.777 60.580 61.300 0.094 0.000 1.375 367 I CB 0.849 38.857 38.000 0.014 0.000 1.407 367 I HN -0.030 nan 8.210 nan 0.000 0.516 368 K N 4.986 125.436 120.400 0.083 0.000 2.472 368 K HA 0.081 4.398 4.320 -0.005 0.000 0.280 368 K C -0.686 175.940 176.600 0.043 0.000 1.028 368 K CA 0.512 56.837 56.287 0.063 0.000 1.045 368 K CB 0.334 32.876 32.500 0.069 0.000 0.902 368 K HN 0.591 nan 8.250 nan 0.000 0.478 369 T N 4.039 118.611 114.554 0.031 0.000 2.840 369 T HA 0.421 4.768 4.350 -0.005 0.000 0.287 369 T C -1.253 173.455 174.700 0.013 0.000 0.991 369 T CA -0.779 61.331 62.100 0.017 0.000 0.964 369 T CB 1.273 70.144 68.868 0.004 0.000 0.954 369 T HN 0.280 nan 8.240 nan 0.000 0.438 370 V N 2.461 122.380 119.914 0.009 0.000 2.444 370 V HA 0.493 4.611 4.120 -0.005 0.000 0.294 370 V C -0.308 175.766 176.094 -0.034 0.000 1.022 370 V CA -0.899 61.398 62.300 -0.005 0.000 0.850 370 V CB 1.650 33.483 31.823 0.017 0.000 0.992 370 V HN 1.069 nan 8.190 nan 0.000 0.426 371 C N 6.653 125.918 119.300 -0.057 0.000 2.293 371 C HA 0.765 5.222 4.460 -0.005 0.000 0.323 371 C C -0.271 174.641 174.990 -0.131 0.000 1.240 371 C CA -0.238 58.736 59.018 -0.074 0.000 1.497 371 C CB 0.176 27.887 27.740 -0.048 0.000 2.171 371 C HN 0.703 nan 8.230 nan 0.000 0.465 372 V N 6.443 126.247 119.914 -0.184 0.000 2.347 372 V HA 0.592 4.709 4.120 -0.005 0.000 0.280 372 V C -0.341 175.638 176.094 -0.191 0.000 1.021 372 V CA 0.144 62.266 62.300 -0.296 0.000 0.847 372 V CB 1.423 32.924 31.823 -0.536 0.000 0.990 372 V HN 0.925 nan 8.190 nan 0.000 0.444 373 D N 2.312 122.619 120.400 -0.155 0.000 2.623 373 D HA 0.357 4.994 4.640 -0.005 0.000 0.241 373 D C 0.329 176.581 176.300 -0.079 0.000 1.241 373 D CA -0.655 53.287 54.000 -0.097 0.000 0.788 373 D CB 2.143 42.907 40.800 -0.061 0.000 1.413 373 D HN 0.343 nan 8.370 nan 0.000 0.429 374 I N 0.483 121.022 120.570 -0.051 0.000 2.928 374 I HA 0.034 4.201 4.170 -0.005 0.000 0.266 374 I C 0.097 176.197 176.117 -0.028 0.000 1.234 374 I CA 0.687 61.966 61.300 -0.035 0.000 1.483 374 I CB 0.029 38.017 38.000 -0.020 0.000 1.097 374 I HN 0.294 nan 8.210 nan 0.000 0.455 375 Q N 2.120 121.904 119.800 -0.028 0.000 2.368 375 Q HA 0.203 4.540 4.340 -0.005 0.000 0.256 375 Q C -1.655 174.330 176.000 -0.025 0.000 0.980 375 Q CA -1.908 53.882 55.803 -0.021 0.000 0.887 375 Q CB 1.158 29.887 28.738 -0.015 0.000 1.221 375 Q HN 0.126 nan 8.270 nan 0.000 0.458 376 P HA -0.221 nan 4.420 nan 0.000 0.218 376 P C 1.271 178.560 177.300 -0.019 0.000 1.149 376 P CA 1.344 64.430 63.100 -0.022 0.000 0.817 376 P CB 0.236 31.925 31.700 -0.018 0.000 0.785 377 S N -1.068 114.623 115.700 -0.015 0.000 2.419 377 S HA -0.147 4.320 4.470 -0.005 0.000 0.235 377 S C 1.935 176.527 174.600 -0.013 0.000 1.019 377 S CA 1.878 60.071 58.200 -0.012 0.000 0.982 377 S CB -1.951 61.244 63.200 -0.009 0.000 0.789 377 S HN 0.120 nan 8.310 nan 0.000 0.490 378 T N 2.268 116.813 114.554 -0.015 0.000 2.708 378 T HA -0.026 4.321 4.350 -0.005 0.000 0.266 378 T C 1.892 176.581 174.700 -0.018 0.000 1.037 378 T CA 1.563 63.654 62.100 -0.015 0.000 1.146 378 T CB -0.557 68.301 68.868 -0.016 0.000 0.865 378 T HN 0.347 nan 8.240 nan 0.000 0.435 379 V N 1.420 121.319 119.914 -0.024 0.000 2.358 379 V HA -0.153 3.964 4.120 -0.005 0.000 0.246 379 V C 2.763 178.846 176.094 -0.019 0.000 1.047 379 V CA 1.851 64.135 62.300 -0.026 0.000 1.035 379 V CB -1.201 30.603 31.823 -0.033 0.000 0.658 379 V HN 0.496 nan 8.190 nan 0.000 0.452 380 T N -0.357 114.188 114.554 -0.016 0.000 2.746 380 T HA -0.198 4.150 4.350 -0.005 0.000 0.267 380 T C 1.963 176.656 174.700 -0.011 0.000 1.039 380 T CA 1.488 63.581 62.100 -0.012 0.000 1.142 380 T CB -0.208 68.654 68.868 -0.010 0.000 0.866 380 T HN 0.454 nan 8.240 nan 0.000 0.444 381 K N 0.245 120.638 120.400 -0.011 0.000 2.063 381 K HA -0.016 4.302 4.320 -0.005 0.000 0.208 381 K C 1.157 177.749 176.600 -0.013 0.000 1.048 381 K CA 0.395 56.675 56.287 -0.011 0.000 0.928 381 K CB -0.409 32.085 32.500 -0.010 0.000 0.713 381 K HN 0.206 nan 8.250 nan 0.000 0.442 385 R N 0.425 120.914 120.500 -0.017 0.000 2.426 385 R HA 0.465 4.803 4.340 -0.005 0.000 0.263 385 R C 1.151 177.433 176.300 -0.031 0.000 0.961 385 R CA 0.721 56.808 56.100 -0.022 0.000 1.086 385 R CB 0.855 31.142 30.300 -0.022 0.000 1.186 385 R HN 0.184 nan 8.270 nan 0.000 0.537 386 G N -0.380 108.402 108.800 -0.031 0.000 2.278 386 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.210 386 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.210 386 G C 0.516 175.385 174.900 -0.051 0.000 1.000 386 G CA -0.262 44.810 45.100 -0.045 0.000 0.635 386 G HN 0.281 nan 8.290 nan 0.000 0.495 387 T N 2.921 117.452 114.554 -0.039 0.000 4.313 387 T HA 0.422 4.769 4.350 -0.005 0.000 0.272 387 T C 1.720 176.411 174.700 -0.015 0.000 1.298 387 T CA 0.836 62.915 62.100 -0.035 0.000 1.124 387 T CB 0.312 69.161 68.868 -0.032 0.000 1.352 387 T HN 0.822 nan 8.240 nan 0.000 1.013 388 S N 1.382 117.080 115.700 -0.004 0.000 2.522 388 S HA -0.118 4.349 4.470 -0.005 0.000 0.227 388 S C 1.978 176.594 174.600 0.026 0.000 0.986 388 S CA -0.128 58.081 58.200 0.015 0.000 0.929 388 S CB -0.083 63.136 63.200 0.032 0.000 0.769 388 S HN 0.653 nan 8.310 nan 0.000 0.529 389 Q N 1.899 121.717 119.800 0.029 0.000 2.472 389 Q HA 0.271 4.608 4.340 -0.005 0.000 0.208 389 Q C 0.705 176.717 176.000 0.019 0.000 0.958 389 Q CA 0.637 56.461 55.803 0.034 0.000 0.932 389 Q CB -0.763 28.002 28.738 0.046 0.000 1.007 389 Q HN 0.569 nan 8.270 nan 0.000 0.508 390 A N 2.021 124.846 122.820 0.007 0.000 2.511 390 A HA 0.335 4.652 4.320 -0.005 0.000 0.242 390 A C 0.020 177.605 177.584 0.001 0.000 1.069 390 A CA -0.270 51.767 52.037 0.000 0.000 0.763 390 A CB 0.138 19.133 19.000 -0.009 0.000 1.001 390 A HN 0.342 nan 8.150 nan 0.000 0.498 391 I N 2.821 123.391 120.570 0.000 0.000 2.304 391 I HA 0.295 4.463 4.170 -0.005 0.000 0.291 391 I C 1.002 177.107 176.117 -0.021 0.000 1.018 391 I CA 0.146 61.445 61.300 -0.002 0.000 1.260 391 I CB 0.423 38.429 38.000 0.010 0.000 1.390 391 I HN 0.676 nan 8.210 nan 0.000 0.475 392 G N 5.790 114.575 108.800 -0.025 0.000 2.356 392 G HA2 0.506 4.463 3.960 -0.005 0.000 0.298 392 G HA3 0.506 4.463 3.960 -0.005 0.000 0.298 392 G C -0.662 174.203 174.900 -0.059 0.000 1.145 392 G CA -0.254 44.819 45.100 -0.046 0.000 0.850 392 G HN 0.354 nan 8.290 nan 0.000 0.487 393 V N 3.154 123.005 119.914 -0.106 0.000 2.325 393 V HA 0.178 4.296 4.120 -0.005 0.000 0.280 393 V C -0.049 175.958 176.094 -0.145 0.000 1.016 393 V CA -0.663 61.559 62.300 -0.131 0.000 0.818 393 V CB 1.472 33.157 31.823 -0.230 0.000 1.019 393 V HN 0.534 nan 8.190 nan 0.000 0.434 394 V N 4.765 124.627 119.914 -0.086 0.000 2.356 394 V HA 0.575 4.692 4.120 -0.005 0.000 0.258 394 V C 0.408 176.465 176.094 -0.060 0.000 1.065 394 V CA 0.501 62.758 62.300 -0.071 0.000 0.935 394 V CB 0.682 32.478 31.823 -0.044 0.000 1.061 394 V HN 0.970 nan 8.190 nan 0.000 0.484 395 T N 2.376 116.882 114.554 -0.079 0.000 2.693 395 T HA 0.214 4.562 4.350 -0.005 0.000 0.304 395 T C -1.782 172.898 174.700 -0.033 0.000 1.471 395 T CA -0.610 61.465 62.100 -0.041 0.000 0.993 395 T CB 1.881 70.738 68.868 -0.018 0.000 1.554 395 T HN 0.613 nan 8.240 nan 0.000 0.496 396 D N 1.893 122.303 120.400 0.016 0.000 2.325 396 D HA 0.171 4.808 4.640 -0.005 0.000 0.251 396 D C 1.287 177.626 176.300 0.065 0.000 1.196 396 D CA -0.032 53.985 54.000 0.029 0.000 0.866 396 D CB 1.569 42.392 40.800 0.039 0.000 1.101 396 D HN 0.289 nan 8.370 nan 0.000 0.476 397 V N 4.744 124.678 119.914 0.034 0.000 2.407 397 V HA -0.108 4.009 4.120 -0.005 0.000 0.248 397 V C 2.018 178.197 176.094 0.142 0.000 1.055 397 V CA 2.511 64.854 62.300 0.072 0.000 1.049 397 V CB -0.324 31.504 31.823 0.008 0.000 0.662 397 V HN 0.742 nan 8.190 nan 0.000 0.455 398 G N -0.765 108.084 108.800 0.081 0.000 2.402 398 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.216 398 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.216 398 G C 1.613 176.553 174.900 0.066 0.000 1.162 398 G CA 1.234 46.371 45.100 0.062 0.000 0.777 398 G HN 0.451 nan 8.290 nan 0.000 0.539 399 V N 0.509 120.468 119.914 0.076 0.000 2.323 399 V HA -0.073 4.044 4.120 -0.005 0.000 0.244 399 V C 2.301 178.440 176.094 0.075 0.000 1.041 399 V CA 1.604 63.940 62.300 0.060 0.000 1.025 399 V CB -0.798 31.057 31.823 0.054 0.000 0.656 399 V HN 0.354 nan 8.190 nan 0.000 0.451 400 F N 0.877 120.817 119.950 -0.017 0.000 2.063 400 F HA -0.268 4.256 4.527 -0.005 0.000 0.298 400 F C 2.071 177.855 175.800 -0.026 0.000 1.109 400 F CA 1.957 59.945 58.000 -0.020 0.000 1.212 400 F CB -0.338 38.650 39.000 -0.019 0.000 0.973 400 F HN 0.029 nan 8.300 nan 0.000 0.480 401 L N -0.655 120.589 121.223 0.034 0.000 2.083 401 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 401 L C 2.354 179.138 176.870 -0.144 0.000 1.083 401 L CA 0.976 55.764 54.840 -0.087 0.000 0.752 401 L CB -0.789 41.298 42.059 0.046 0.000 0.899 401 L HN 0.079 nan 8.230 nan 0.000 0.433 402 V N 0.009 119.872 119.914 -0.085 0.000 2.307 402 V HA -0.275 3.842 4.120 -0.005 0.000 0.245 402 V C 2.354 178.378 176.094 -0.115 0.000 1.045 402 V CA 1.618 63.873 62.300 -0.076 0.000 1.024 402 V CB -0.332 31.469 31.823 -0.036 0.000 0.651 402 V HN 0.336 nan 8.190 nan 0.000 0.449 403 L N -0.892 120.244 121.223 -0.146 0.000 2.056 403 L HA -0.162 4.175 4.340 -0.005 0.000 0.207 403 L C 2.457 179.184 176.870 -0.239 0.000 1.078 403 L CA 1.047 55.789 54.840 -0.164 0.000 0.749 403 L CB -0.604 41.370 42.059 -0.142 0.000 0.901 403 L HN 0.329 nan 8.230 nan 0.000 0.433 404 L N 0.033 121.017 121.223 -0.399 0.000 2.012 404 L HA -0.236 4.101 4.340 -0.005 0.000 0.210 404 L C 2.381 179.085 176.870 -0.276 0.000 1.073 404 L CA 1.695 56.276 54.840 -0.431 0.000 0.748 404 L CB -0.672 40.989 42.059 -0.664 0.000 0.891 404 L HN 0.126 nan 8.230 nan 0.000 0.431 405 L N -0.200 120.888 121.223 -0.225 0.000 2.012 405 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 405 L C 2.490 179.290 176.870 -0.116 0.000 1.073 405 L CA 1.951 56.695 54.840 -0.159 0.000 0.748 405 L CB -0.764 41.233 42.059 -0.104 0.000 0.891 405 L HN 0.286 nan 8.230 nan 0.000 0.431 406 K N -0.782 119.555 120.400 -0.104 0.000 2.103 406 K HA -0.249 4.068 4.320 -0.005 0.000 0.207 406 K C 2.076 178.631 176.600 -0.076 0.000 1.048 406 K CA 1.616 57.859 56.287 -0.073 0.000 0.930 406 K CB -0.178 32.282 32.500 -0.066 0.000 0.716 406 K HN 0.316 nan 8.250 nan 0.000 0.444 407 E N 1.330 121.467 120.200 -0.106 0.000 2.072 407 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 407 E C 1.808 178.355 176.600 -0.089 0.000 0.985 407 E CA 0.955 57.297 56.400 -0.097 0.000 0.801 407 E CB -0.150 29.482 29.700 -0.115 0.000 0.750 407 E HN 0.190 nan 8.360 nan 0.000 0.452 408 L N 0.390 121.542 121.223 -0.118 0.000 2.046 408 L HA -0.183 4.155 4.340 -0.005 0.000 0.208 408 L C 2.426 179.309 176.870 0.022 0.000 1.077 408 L CA 1.759 56.545 54.840 -0.091 0.000 0.747 408 L CB -0.479 41.400 42.059 -0.300 0.000 0.896 408 L HN 0.193 nan 8.230 nan 0.000 0.432 409 E N -0.325 119.877 120.200 0.003 0.000 2.110 409 E HA -0.251 4.097 4.350 -0.005 0.000 0.193 409 E C 2.279 178.888 176.600 0.015 0.000 0.988 409 E CA 0.865 57.285 56.400 0.032 0.000 0.804 409 E CB -0.117 29.592 29.700 0.015 0.000 0.745 409 E HN 0.317 nan 8.360 nan 0.000 0.458 410 R N 0.915 121.405 120.500 -0.015 0.000 2.083 410 R HA -0.156 4.181 4.340 -0.005 0.000 0.237 410 R C 2.360 178.635 176.300 -0.041 0.000 1.137 410 R CA 1.203 57.286 56.100 -0.027 0.000 0.951 410 R CB -0.247 30.029 30.300 -0.040 0.000 0.851 410 R HN 0.170 nan 8.270 nan 0.000 0.434 411 L N 0.194 121.374 121.223 -0.072 0.000 2.083 411 L HA -0.170 4.167 4.340 -0.005 0.000 0.209 411 L C 2.449 179.244 176.870 -0.125 0.000 1.083 411 L CA 1.514 56.252 54.840 -0.171 0.000 0.752 411 L CB -0.422 41.446 42.059 -0.319 0.000 0.899 411 L HN 0.329 nan 8.230 nan 0.000 0.433 412 E N -0.102 120.118 120.200 0.034 0.000 2.150 412 E HA -0.085 4.262 4.350 -0.005 0.000 0.193 412 E C 0.912 177.554 176.600 0.069 0.000 0.985 412 E CA 0.384 56.865 56.400 0.134 0.000 0.814 412 E CB 0.176 29.983 29.700 0.178 0.000 0.752 412 E HN 0.317 nan 8.360 nan 0.000 0.466 413 L N 0.000 121.242 121.223 0.032 0.000 2.949 413 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 413 L CA 0.000 54.851 54.840 0.019 0.000 0.813 413 L CB 0.000 42.066 42.059 0.012 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502