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 2erj_1_G DATA FIRST_RESID 32 DATA SEQUENCE TLPLPEVQcF VFNVEYMNcT WQSSSEPQPT NLTLHYWYKN SDNDKVQKcS DATA SEQUENCE HYLFSEEITS GcQLQKKEIH LYQTFVVQLQ DPREPRRQAT QMLKLQNLVI DATA SEQUENCE PWAPENLTLH KLSESQLELN WNNRFLNHcL EHLVQYRTDW DHSWTEQSVD DATA SEQUENCE YRHKFSLPSV DGQKRYTFRV RSRFNPLcGS AQHWSEWSHP IHWGS 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.696 174.700 -0.007 0.000 1.109 32 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 32 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 33 L N 0.943 122.162 121.223 -0.007 0.000 2.179 33 L HA 0.237 4.578 4.340 0.000 0.000 0.208 33 L C -1.171 175.692 176.870 -0.012 0.000 1.096 33 L CA -0.285 54.550 54.840 -0.009 0.000 0.779 33 L CB -1.301 40.753 42.059 -0.008 0.000 0.922 33 L HN 0.499 nan 8.230 nan 0.000 0.443 34 P HA -0.075 nan 4.420 nan 0.000 0.252 34 P C -0.714 176.577 177.300 -0.015 0.000 1.136 34 P CA 1.269 64.365 63.100 -0.006 0.000 0.778 34 P CB 0.152 31.852 31.700 -0.000 0.000 0.722 35 L N 5.649 126.860 121.223 -0.020 0.000 2.580 35 L HA 0.305 4.645 4.340 0.000 0.000 0.266 35 L C -2.354 174.495 176.870 -0.035 0.000 0.955 35 L CA -2.017 52.799 54.840 -0.040 0.000 0.886 35 L CB 2.330 44.352 42.059 -0.060 0.000 1.263 35 L HN 0.180 nan 8.230 nan 0.000 0.406 36 P HA -0.111 nan 4.420 nan 0.000 0.261 36 P C -0.551 176.760 177.300 0.017 0.000 1.158 36 P CA 0.426 63.540 63.100 0.025 0.000 0.758 36 P CB 0.391 32.130 31.700 0.066 0.000 0.763 37 E N 2.195 122.423 120.200 0.047 0.000 2.376 37 E HA 0.112 4.462 4.350 0.000 0.000 0.266 37 E C -0.702 175.953 176.600 0.091 0.000 1.009 37 E CA -0.432 55.991 56.400 0.039 0.000 0.902 37 E CB 0.536 30.256 29.700 0.034 0.000 0.972 37 E HN 0.127 nan 8.360 nan 0.000 0.439 38 V N 5.099 125.050 119.914 0.061 0.000 2.465 38 V HA 0.157 4.277 4.120 0.000 0.000 0.279 38 V C 0.141 176.251 176.094 0.026 0.000 1.045 38 V CA -0.402 61.972 62.300 0.124 0.000 0.938 38 V CB 1.285 33.167 31.823 0.097 0.000 0.986 38 V HN 0.676 nan 8.190 nan 0.000 0.467 39 Q N 2.862 122.668 119.800 0.009 0.000 2.322 39 Q HA 0.490 4.830 4.340 0.000 0.000 0.265 39 Q C -1.305 174.535 176.000 -0.267 0.000 0.985 39 Q CA -0.435 55.260 55.803 -0.181 0.000 0.849 39 Q CB 2.109 30.753 28.738 -0.156 0.000 1.274 39 Q HN 0.828 nan 8.270 nan 0.000 0.449 40 c N 2.582 120.924 118.600 -0.430 0.000 2.435 40 c HA 0.732 5.302 4.570 0.000 0.000 0.333 40 c C -0.713 172.915 174.090 -0.771 0.000 1.202 40 c CA -0.654 55.429 56.329 -0.410 0.000 1.830 40 c CB 0.181 42.558 42.510 -0.222 0.000 2.326 40 c HN 0.675 nan 8.230 nan 0.000 0.507 41 F N 0.886 120.656 119.950 -0.298 0.000 2.569 41 F HA 0.496 5.023 4.527 0.000 0.000 0.312 41 F C -0.225 175.114 175.800 -0.768 0.000 1.109 41 F CA -0.852 56.806 58.000 -0.570 0.000 0.919 41 F CB 1.519 40.061 39.000 -0.764 0.000 1.211 41 F HN 0.221 nan 8.300 nan 0.000 0.446 42 V N 4.136 123.712 119.914 -0.564 0.000 2.318 42 V HA 0.222 4.343 4.120 0.000 0.000 0.271 42 V C -0.494 175.129 176.094 -0.786 0.000 1.030 42 V CA -0.622 61.314 62.300 -0.607 0.000 0.844 42 V CB 0.012 31.520 31.823 -0.525 0.000 1.015 42 V HN 0.455 nan 8.190 nan 0.000 0.460 43 F N 4.499 124.045 119.950 -0.672 0.000 2.494 43 F HA 0.276 4.803 4.527 0.000 0.000 0.351 43 F C 1.225 176.425 175.800 -1.000 0.000 1.205 43 F CA -0.221 57.224 58.000 -0.925 0.000 1.125 43 F CB -0.541 37.813 39.000 -1.075 0.000 1.268 43 F HN 0.687 nan 8.300 nan 0.000 0.593 44 N N 1.302 119.521 118.700 -0.801 0.000 2.747 44 N HA -0.227 4.513 4.740 0.000 0.000 0.249 44 N C 0.126 175.377 175.510 -0.431 0.000 1.107 44 N CA 0.843 53.482 53.050 -0.685 0.000 0.707 44 N CB -0.828 37.019 38.487 -1.067 0.000 1.054 44 N HN 0.377 nan 8.380 nan 0.000 0.555 45 V N -1.565 118.071 119.914 -0.463 0.000 4.253 45 V HA -0.354 3.766 4.120 0.000 0.000 0.233 45 V C 1.328 177.277 176.094 -0.241 0.000 0.511 45 V CA 2.171 64.256 62.300 -0.358 0.000 0.872 45 V CB -1.571 30.065 31.823 -0.312 0.000 0.899 45 V HN 0.649 nan 8.190 nan 0.000 1.196 46 E N -1.176 118.902 120.200 -0.202 0.000 2.340 46 E HA 0.299 4.649 4.350 0.000 0.000 0.198 46 E C 0.371 177.076 176.600 0.176 0.000 0.961 46 E CA 1.108 57.518 56.400 0.016 0.000 0.905 46 E CB 0.714 30.549 29.700 0.225 0.000 0.884 46 E HN 0.943 nan 8.360 nan 0.000 0.491 47 Y N -1.593 118.710 120.300 0.005 0.000 2.852 47 Y HA 0.484 5.035 4.550 0.000 0.000 0.350 47 Y C -1.514 174.398 175.900 0.020 0.000 1.272 47 Y CA -1.547 56.567 58.100 0.024 0.000 1.086 47 Y CB 0.896 39.411 38.460 0.093 0.000 1.408 47 Y HN -0.174 nan 8.280 nan 0.000 0.447 48 M N 2.647 122.353 119.600 0.175 0.000 2.327 48 M HA 0.581 5.061 4.480 0.000 0.000 0.298 48 M C -2.277 174.147 176.300 0.207 0.000 1.065 48 M CA -0.562 54.756 55.300 0.029 0.000 0.916 48 M CB 1.669 34.162 32.600 -0.179 0.000 1.630 48 M HN 0.706 nan 8.290 nan 0.000 0.442 49 N N 3.887 122.740 118.700 0.255 0.000 2.485 49 N HA 0.398 5.138 4.740 0.000 0.000 0.243 49 N C -1.601 173.960 175.510 0.084 0.000 0.987 49 N CA -0.219 52.977 53.050 0.244 0.000 0.940 49 N CB 1.031 39.807 38.487 0.482 0.000 1.122 49 N HN 0.615 nan 8.380 nan 0.000 0.509 50 c N 1.608 120.215 118.600 0.012 0.000 2.350 50 c HA 0.787 5.357 4.570 0.000 0.000 0.348 50 c C 0.752 174.820 174.090 -0.036 0.000 1.260 50 c CA -0.525 55.809 56.329 0.007 0.000 1.966 50 c CB -0.105 42.448 42.510 0.071 0.000 2.380 50 c HN 0.778 nan 8.230 nan 0.000 0.535 51 T N -0.112 114.436 114.554 -0.011 0.000 2.841 51 T HA 0.875 5.226 4.350 0.000 0.000 0.296 51 T C -1.304 173.456 174.700 0.101 0.000 1.166 51 T CA -0.638 61.364 62.100 -0.164 0.000 1.007 51 T CB 1.511 70.306 68.868 -0.121 0.000 1.253 51 T HN 1.010 nan 8.240 nan 0.000 0.511 52 W N -0.266 121.042 121.300 0.014 0.000 3.248 52 W HA 0.670 5.330 4.660 0.000 0.000 0.311 52 W C -1.373 175.159 176.519 0.023 0.000 1.258 52 W CA -1.139 56.214 57.345 0.013 0.000 1.191 52 W CB 1.343 30.807 29.460 0.006 0.000 1.389 52 W HN 0.872 nan 8.180 nan 0.000 0.561 53 Q N 1.538 121.477 119.800 0.231 0.000 2.390 53 Q HA 0.410 4.751 4.340 0.000 0.000 0.249 53 Q C 0.277 176.425 176.000 0.247 0.000 0.996 53 Q CA 0.058 55.958 55.803 0.161 0.000 0.899 53 Q CB 1.722 30.519 28.738 0.098 0.000 1.216 53 Q HN 0.604 nan 8.270 nan 0.000 0.465 54 S N 1.522 117.398 115.700 0.293 0.000 2.524 54 S HA -0.038 4.433 4.470 0.000 0.000 0.216 54 S C 1.370 176.063 174.600 0.155 0.000 0.987 54 S CA 0.748 59.125 58.200 0.295 0.000 0.909 54 S CB 0.152 63.598 63.200 0.410 0.000 0.781 54 S HN 0.806 nan 8.310 nan 0.000 0.521 55 S N 1.423 117.195 115.700 0.119 0.000 2.474 55 S HA -0.075 4.395 4.470 0.000 0.000 0.235 55 S C 1.557 176.197 174.600 0.066 0.000 0.997 55 S CA 0.938 59.187 58.200 0.082 0.000 0.949 55 S CB -0.692 62.548 63.200 0.066 0.000 0.766 55 S HN 0.564 nan 8.310 nan 0.000 0.517 56 S N 0.536 116.278 115.700 0.071 0.000 2.894 56 S HA 0.150 4.621 4.470 0.000 0.000 0.231 56 S C -0.079 174.547 174.600 0.043 0.000 0.971 56 S CA -0.244 57.989 58.200 0.054 0.000 1.005 56 S CB -0.584 62.650 63.200 0.056 0.000 0.799 56 S HN 0.640 nan 8.310 nan 0.000 0.527 57 E N 1.282 121.508 120.200 0.045 0.000 2.278 57 E HA 0.426 4.776 4.350 0.000 0.000 0.272 57 E C -2.877 173.743 176.600 0.033 0.000 0.890 57 E CA -2.203 54.218 56.400 0.034 0.000 0.770 57 E CB 1.543 31.261 29.700 0.031 0.000 1.212 57 E HN 0.136 nan 8.360 nan 0.000 0.415 58 P HA -0.105 nan 4.420 nan 0.000 0.266 58 P C -0.941 176.373 177.300 0.023 0.000 1.186 58 P CA 0.357 63.470 63.100 0.023 0.000 0.767 58 P CB 0.440 32.151 31.700 0.018 0.000 0.820 59 Q N -0.515 119.299 119.800 0.023 0.000 2.422 59 Q HA -0.129 4.211 4.340 0.000 0.000 0.313 59 Q C -2.202 173.816 176.000 0.031 0.000 1.308 59 Q CA -0.009 55.808 55.803 0.023 0.000 0.841 59 Q CB -1.524 27.224 28.738 0.018 0.000 0.948 59 Q HN 0.425 nan 8.270 nan 0.000 0.307 60 P HA -0.030 nan 4.420 nan 0.000 0.258 60 P C -0.579 176.751 177.300 0.050 0.000 1.172 60 P CA 0.789 63.919 63.100 0.050 0.000 0.762 60 P CB 0.507 32.236 31.700 0.048 0.000 0.764 61 T N 2.855 117.445 114.554 0.061 0.000 2.809 61 T HA 0.224 4.575 4.350 0.000 0.000 0.284 61 T C 0.253 174.994 174.700 0.069 0.000 0.992 61 T CA -0.634 61.495 62.100 0.049 0.000 0.957 61 T CB 0.408 69.291 68.868 0.026 0.000 0.942 61 T HN 0.108 nan 8.240 nan 0.000 0.439 62 N N 3.112 121.845 118.700 0.055 0.000 2.814 62 N HA 0.112 4.852 4.740 0.000 0.000 0.304 62 N C -0.295 175.215 175.510 -0.001 0.000 1.211 62 N CA -0.195 52.884 53.050 0.047 0.000 1.158 62 N CB -0.576 37.927 38.487 0.026 0.000 1.458 62 N HN 0.446 nan 8.380 nan 0.000 0.519 63 L N 0.348 121.585 121.223 0.023 0.000 2.483 63 L HA 0.076 4.417 4.340 0.000 0.000 0.276 63 L C 1.138 177.959 176.870 -0.081 0.000 1.213 63 L CA 0.759 55.553 54.840 -0.077 0.000 0.843 63 L CB 0.576 42.499 42.059 -0.228 0.000 1.107 63 L HN 0.214 nan 8.230 nan 0.000 0.487 64 T N 4.532 119.027 114.554 -0.098 0.000 2.824 64 T HA 0.562 4.913 4.350 0.000 0.000 0.282 64 T C -0.965 173.698 174.700 -0.061 0.000 0.993 64 T CA -0.685 61.413 62.100 -0.004 0.000 0.967 64 T CB 0.625 69.499 68.868 0.009 0.000 0.960 64 T HN 0.520 nan 8.240 nan 0.000 0.441 65 L N 5.003 126.240 121.223 0.023 0.000 2.325 65 L HA 0.757 5.097 4.340 0.000 0.000 0.278 65 L C -1.058 175.683 176.870 -0.215 0.000 1.023 65 L CA -0.414 54.389 54.840 -0.062 0.000 0.811 65 L CB 1.138 43.238 42.059 0.068 0.000 1.249 65 L HN 0.853 nan 8.230 nan 0.000 0.431 66 H N 2.825 121.957 119.070 0.103 0.000 2.747 66 H HA 0.655 5.211 4.556 0.000 0.000 0.371 66 H C -1.461 173.935 175.328 0.112 0.000 1.161 66 H CA -0.195 55.915 56.048 0.103 0.000 1.167 66 H CB 1.884 31.718 29.762 0.120 0.000 1.732 66 H HN 0.594 nan 8.280 nan 0.000 0.544 67 Y N -0.934 119.457 120.300 0.152 0.000 2.609 67 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 67 Y C -1.922 174.031 175.900 0.089 0.000 1.129 67 Y CA -1.727 56.241 58.100 -0.220 0.000 1.040 67 Y CB 1.188 39.344 38.460 -0.507 0.000 1.310 67 Y HN 0.872 nan 8.280 nan 0.000 0.460 68 W N -0.166 121.006 121.300 -0.213 0.000 2.989 68 W HA 0.703 5.363 4.660 0.000 0.000 0.344 68 W C -2.733 173.661 176.519 -0.207 0.000 1.233 68 W CA -1.898 55.370 57.345 -0.129 0.000 1.187 68 W CB 0.805 30.205 29.460 -0.100 0.000 1.443 68 W HN 0.539 nan 8.180 nan 0.000 0.573 69 Y N 2.816 123.251 120.300 0.225 0.000 2.385 69 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 69 Y C 0.955 176.948 175.900 0.156 0.000 0.965 69 Y CA -0.829 57.337 58.100 0.111 0.000 1.180 69 Y CB 1.181 39.676 38.460 0.057 0.000 1.139 69 Y HN 0.247 nan 8.280 nan 0.000 0.502 70 K N 2.769 123.286 120.400 0.195 0.000 2.336 70 K HA -0.016 4.304 4.320 0.000 0.000 0.262 70 K C 0.082 176.784 176.600 0.171 0.000 0.992 70 K CA -0.156 56.256 56.287 0.209 0.000 0.927 70 K CB 0.282 32.846 32.500 0.106 0.000 0.956 70 K HN 0.754 nan 8.250 nan 0.000 0.495 71 N N 1.632 120.417 118.700 0.142 0.000 2.726 71 N HA -0.218 4.522 4.740 0.000 0.000 0.287 71 N C -0.973 174.589 175.510 0.087 0.000 1.052 71 N CA 0.953 54.060 53.050 0.096 0.000 0.805 71 N CB -0.530 38.001 38.487 0.072 0.000 0.944 71 N HN 0.521 nan 8.380 nan 0.000 0.574 72 S N -0.846 114.907 115.700 0.088 0.000 2.694 72 S HA 0.221 4.692 4.470 0.000 0.000 0.273 72 S C -1.730 172.900 174.600 0.050 0.000 1.180 72 S CA -0.815 57.423 58.200 0.063 0.000 0.864 72 S CB 0.987 64.226 63.200 0.065 0.000 1.198 72 S HN 0.193 nan 8.310 nan 0.000 0.499 73 D N 2.067 122.481 120.400 0.023 0.000 2.341 73 D HA 0.333 4.973 4.640 0.000 0.000 0.245 73 D C -0.174 176.137 176.300 0.018 0.000 1.106 73 D CA 0.693 54.703 54.000 0.016 0.000 0.905 73 D CB 0.119 40.922 40.800 0.005 0.000 1.202 73 D HN 0.530 nan 8.370 nan 0.000 0.426 74 N N 1.520 120.242 118.700 0.036 0.000 2.671 74 N HA -0.225 4.515 4.740 0.000 0.000 0.261 74 N C -0.760 174.824 175.510 0.124 0.000 1.053 74 N CA 0.344 53.433 53.050 0.065 0.000 0.732 74 N CB -0.826 37.700 38.487 0.066 0.000 0.887 74 N HN 0.423 nan 8.380 nan 0.000 0.546 75 D N 0.246 120.706 120.400 0.099 0.000 2.881 75 D HA 0.107 4.747 4.640 0.000 0.000 0.240 75 D C -0.174 176.134 176.300 0.014 0.000 1.249 75 D CA 0.031 54.105 54.000 0.124 0.000 0.839 75 D CB 0.219 41.071 40.800 0.087 0.000 1.042 75 D HN 0.276 nan 8.370 nan 0.000 0.475 76 K N -0.112 120.312 120.400 0.040 0.000 2.130 76 K HA 0.351 4.672 4.320 0.000 0.000 0.268 76 K C -0.398 176.186 176.600 -0.025 0.000 0.983 76 K CA -0.950 55.319 56.287 -0.031 0.000 0.893 76 K CB 2.303 34.801 32.500 -0.003 0.000 1.066 76 K HN -0.099 nan 8.250 nan 0.000 0.450 77 V N 3.794 123.622 119.914 -0.145 0.000 2.572 77 V HA 0.019 4.139 4.120 0.000 0.000 0.291 77 V C 0.154 176.201 176.094 -0.080 0.000 1.039 77 V CA -0.200 62.020 62.300 -0.133 0.000 1.055 77 V CB 0.850 32.494 31.823 -0.299 0.000 0.969 77 V HN 0.633 nan 8.190 nan 0.000 0.482 78 Q N 3.656 123.374 119.800 -0.135 0.000 2.342 78 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 78 Q C -0.657 175.257 176.000 -0.142 0.000 1.038 78 Q CA -0.734 54.907 55.803 -0.269 0.000 0.832 78 Q CB 2.639 30.944 28.738 -0.721 0.000 1.323 78 Q HN 0.639 nan 8.270 nan 0.000 0.448 79 K N 0.191 120.584 120.400 -0.012 0.000 2.098 79 K HA 0.214 4.534 4.320 0.000 0.000 0.257 79 K C 1.004 177.596 176.600 -0.013 0.000 0.999 79 K CA -0.413 55.893 56.287 0.032 0.000 0.924 79 K CB 1.248 33.812 32.500 0.106 0.000 1.028 79 K HN 0.718 nan 8.250 nan 0.000 0.466 80 c N 1.219 119.772 118.600 -0.077 0.000 2.453 80 c HA -0.169 4.401 4.570 0.000 0.000 0.277 80 c C 1.826 175.871 174.090 -0.075 0.000 1.262 80 c CA 1.648 57.896 56.329 -0.136 0.000 1.718 80 c CB -1.215 40.866 42.510 -0.715 0.000 2.031 80 c HN 1.097 nan 8.230 nan 0.000 0.480 81 S N -1.551 114.114 115.700 -0.058 0.000 3.011 81 S HA -0.343 4.127 4.470 0.000 0.000 0.278 81 S C 0.077 174.760 174.600 0.138 0.000 1.300 81 S CA 1.928 60.175 58.200 0.080 0.000 1.248 81 S CB -2.492 60.767 63.200 0.099 0.000 1.517 81 S HN 1.251 nan 8.310 nan 0.000 0.685 82 H N 0.119 119.125 119.070 -0.106 0.000 2.643 82 H HA 0.523 5.079 4.556 0.000 0.000 0.229 82 H C -0.956 174.301 175.328 -0.119 0.000 1.410 82 H CA -0.944 55.077 56.048 -0.045 0.000 1.458 82 H CB -0.599 29.152 29.762 -0.018 0.000 1.792 82 H HN 0.425 nan 8.280 nan 0.000 0.563 83 Y N 1.663 121.943 120.300 -0.034 0.000 2.346 83 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 83 Y C 0.051 175.652 175.900 -0.499 0.000 1.178 83 Y CA -0.086 57.832 58.100 -0.305 0.000 1.331 83 Y CB 0.643 38.859 38.460 -0.407 0.000 1.253 83 Y HN 0.376 nan 8.280 nan 0.000 0.529 84 L N 3.730 124.717 121.223 -0.393 0.000 2.334 84 L HA 0.485 4.826 4.340 0.000 0.000 0.275 84 L C -0.931 175.601 176.870 -0.563 0.000 1.036 84 L CA -0.243 54.372 54.840 -0.375 0.000 0.807 84 L CB 0.637 42.516 42.059 -0.300 0.000 1.231 84 L HN 0.399 nan 8.230 nan 0.000 0.438 85 F N 0.000 119.921 119.950 -0.048 0.000 2.579 85 F HA 0.660 5.187 4.527 0.000 0.000 0.324 85 F C 0.209 175.975 175.800 -0.057 0.000 1.058 85 F CA -0.703 57.274 58.000 -0.039 0.000 0.944 85 F CB 2.209 41.205 39.000 -0.007 0.000 1.245 85 F HN 0.266 nan 8.300 nan 0.000 0.477 86 S N 0.961 116.757 115.700 0.159 0.000 2.775 86 S HA 0.395 4.865 4.470 0.000 0.000 0.277 86 S C -1.091 173.567 174.600 0.096 0.000 1.156 86 S CA -0.514 57.738 58.200 0.086 0.000 1.081 86 S CB -0.047 63.165 63.200 0.020 0.000 1.054 86 S HN 0.718 nan 8.310 nan 0.000 0.482 87 E N 3.209 123.454 120.200 0.075 0.000 2.298 87 E HA -0.176 4.174 4.350 0.000 0.000 0.235 87 E C 0.093 176.722 176.600 0.048 0.000 1.167 87 E CA 0.760 57.188 56.400 0.047 0.000 0.708 87 E CB -1.674 28.050 29.700 0.041 0.000 1.236 87 E HN 0.901 nan 8.360 nan 0.000 0.386 88 E N -2.378 117.837 120.200 0.026 0.000 3.799 88 E HA -0.266 4.084 4.350 0.000 0.000 0.320 88 E C -0.045 176.619 176.600 0.107 0.000 0.760 88 E CA 1.483 57.861 56.400 -0.037 0.000 1.153 88 E CB -0.878 28.788 29.700 -0.057 0.000 1.589 88 E HN 0.558 nan 8.360 nan 0.000 0.448 89 I N 1.244 121.947 120.570 0.222 0.000 2.474 89 I HA 0.168 4.338 4.170 0.000 0.000 0.294 89 I C 0.832 177.141 176.117 0.321 0.000 1.005 89 I CA -0.782 60.670 61.300 0.254 0.000 1.113 89 I CB 1.659 39.754 38.000 0.158 0.000 1.289 89 I HN -0.102 nan 8.210 nan 0.000 0.436 90 T N 0.780 115.488 114.554 0.257 0.000 2.908 90 T HA 0.027 4.377 4.350 0.000 0.000 0.301 90 T C 0.627 175.357 174.700 0.050 0.000 1.019 90 T CA -0.231 61.889 62.100 0.035 0.000 1.152 90 T CB 1.145 70.066 68.868 0.088 0.000 0.966 90 T HN 0.697 nan 8.240 nan 0.000 0.540 91 S N 1.639 117.094 115.700 -0.408 0.000 2.631 91 S HA 0.556 5.026 4.470 0.000 0.000 0.246 91 S C 0.626 174.332 174.600 -1.489 0.000 1.068 91 S CA 0.254 57.983 58.200 -0.785 0.000 0.995 91 S CB 0.029 63.014 63.200 -0.358 0.000 0.944 91 S HN 1.333 nan 8.310 nan 0.000 0.529 92 G N -0.343 107.709 108.800 -1.245 0.000 2.489 92 G HA2 0.479 4.439 3.960 0.000 0.000 0.305 92 G HA3 0.479 4.439 3.960 0.000 0.000 0.305 92 G C -1.887 172.749 174.900 -0.440 0.000 1.311 92 G CA 0.038 44.510 45.100 -1.046 0.000 0.813 92 G HN 0.413 nan 8.290 nan 0.000 0.480 93 c N -0.399 118.053 118.600 -0.247 0.000 2.782 93 c HA 0.809 5.380 4.570 0.000 0.000 0.328 93 c C -0.801 173.200 174.090 -0.148 0.000 1.145 93 c CA -0.435 55.780 56.329 -0.189 0.000 1.358 93 c CB 1.039 43.507 42.510 -0.069 0.000 1.841 93 c HN 0.896 nan 8.230 nan 0.000 0.477 94 Q N 4.667 124.352 119.800 -0.191 0.000 2.333 94 Q HA 0.669 5.009 4.340 0.000 0.000 0.268 94 Q C -1.424 174.633 176.000 0.095 0.000 1.007 94 Q CA -0.446 55.331 55.803 -0.043 0.000 0.810 94 Q CB 1.124 29.793 28.738 -0.114 0.000 1.264 94 Q HN 0.792 nan 8.270 nan 0.000 0.452 95 L N 3.098 124.363 121.223 0.071 0.000 2.317 95 L HA 0.438 4.778 4.340 0.000 0.000 0.281 95 L C 0.213 177.142 176.870 0.098 0.000 1.024 95 L CA -1.003 53.867 54.840 0.051 0.000 0.810 95 L CB 1.566 43.557 42.059 -0.112 0.000 1.240 95 L HN 0.536 nan 8.230 nan 0.000 0.427 96 Q N 1.703 121.562 119.800 0.098 0.000 2.382 96 Q HA 0.102 4.442 4.340 0.000 0.000 0.229 96 Q C 0.776 176.800 176.000 0.039 0.000 1.006 96 Q CA -0.219 55.636 55.803 0.086 0.000 0.916 96 Q CB 1.494 30.268 28.738 0.061 0.000 1.235 96 Q HN 0.473 nan 8.270 nan 0.000 0.512 97 K N 1.348 121.763 120.400 0.024 0.000 2.113 97 K HA -0.204 4.116 4.320 0.000 0.000 0.208 97 K C 1.471 178.020 176.600 -0.086 0.000 1.047 97 K CA 1.580 57.841 56.287 -0.043 0.000 0.928 97 K CB 0.148 32.622 32.500 -0.044 0.000 0.716 97 K HN 0.412 nan 8.250 nan 0.000 0.446 98 K N 0.330 120.704 120.400 -0.043 0.000 2.113 98 K HA -0.185 4.135 4.320 0.000 0.000 0.208 98 K C 1.692 178.277 176.600 -0.026 0.000 1.047 98 K CA 1.827 58.089 56.287 -0.042 0.000 0.928 98 K CB -0.066 32.443 32.500 0.016 0.000 0.716 98 K HN 0.287 nan 8.250 nan 0.000 0.446 99 E N 0.300 120.534 120.200 0.058 0.000 2.474 99 E HA 0.097 4.448 4.350 0.000 0.000 0.194 99 E C 0.088 176.832 176.600 0.240 0.000 1.041 99 E CA -0.037 56.496 56.400 0.223 0.000 0.874 99 E CB 0.289 30.136 29.700 0.245 0.000 0.914 99 E HN 0.228 nan 8.360 nan 0.000 0.498 100 I N 1.516 122.073 120.570 -0.022 0.000 2.365 100 I HA 0.154 4.324 4.170 0.000 0.000 0.291 100 I C -0.669 175.289 176.117 -0.264 0.000 1.004 100 I CA -0.396 60.858 61.300 -0.078 0.000 1.311 100 I CB 0.658 38.543 38.000 -0.191 0.000 1.401 100 I HN 0.046 nan 8.210 nan 0.000 0.491 101 H N 5.799 124.764 119.070 -0.174 0.000 2.917 101 H HA 0.391 4.947 4.556 0.000 0.000 0.279 101 H C -0.466 174.767 175.328 -0.159 0.000 1.211 101 H CA -0.555 55.347 56.048 -0.244 0.000 1.534 101 H CB 0.652 30.098 29.762 -0.527 0.000 1.581 101 H HN 0.375 nan 8.280 nan 0.000 0.510 102 L N 1.858 122.985 121.223 -0.159 0.000 2.483 102 L HA -0.088 4.252 4.340 0.000 0.000 0.277 102 L C 0.455 177.185 176.870 -0.234 0.000 1.248 102 L CA 0.276 54.872 54.840 -0.405 0.000 0.825 102 L CB 0.015 41.541 42.059 -0.889 0.000 1.096 102 L HN 0.771 nan 8.230 nan 0.000 0.512 103 Y N -1.927 118.398 120.300 0.041 0.000 4.894 103 Y HA -0.258 4.293 4.550 0.000 0.000 0.270 103 Y C 0.457 176.391 175.900 0.057 0.000 0.930 103 Y CA 0.425 58.550 58.100 0.041 0.000 1.814 103 Y CB -1.802 36.673 38.460 0.025 0.000 1.235 103 Y HN 0.582 nan 8.280 nan 0.000 0.480 104 Q N 0.106 120.015 119.800 0.182 0.000 2.309 104 Q HA 0.556 4.896 4.340 0.000 0.000 0.264 104 Q C -0.058 176.093 176.000 0.251 0.000 1.008 104 Q CA -0.639 55.279 55.803 0.191 0.000 0.853 104 Q CB 1.757 30.579 28.738 0.139 0.000 1.314 104 Q HN 0.115 nan 8.270 nan 0.000 0.448 105 T N 2.355 117.025 114.554 0.193 0.000 2.817 105 T HA 0.095 4.445 4.350 0.000 0.000 0.295 105 T C -0.640 174.139 174.700 0.131 0.000 0.958 105 T CA 0.110 62.287 62.100 0.129 0.000 1.157 105 T CB -0.141 68.760 68.868 0.055 0.000 0.898 105 T HN 0.253 nan 8.240 nan 0.000 0.536 106 F N 4.996 124.861 119.950 -0.141 0.000 2.411 106 F HA 0.482 5.009 4.527 0.000 0.000 0.355 106 F C -0.471 175.066 175.800 -0.437 0.000 1.117 106 F CA -1.278 56.487 58.000 -0.391 0.000 1.139 106 F CB 0.690 39.483 39.000 -0.345 0.000 1.120 106 F HN 0.254 nan 8.300 nan 0.000 0.493 107 V N 7.703 126.947 119.914 -1.117 0.000 2.334 107 V HA 0.392 4.512 4.120 0.000 0.000 0.281 107 V C -0.359 174.901 176.094 -1.390 0.000 1.016 107 V CA -0.788 60.797 62.300 -1.190 0.000 0.832 107 V CB 0.970 31.914 31.823 -1.464 0.000 0.999 107 V HN 0.664 nan 8.190 nan 0.000 0.439 108 V N 2.492 121.848 119.914 -0.930 0.000 2.834 108 V HA 0.763 4.883 4.120 0.000 0.000 0.313 108 V C -0.404 175.466 176.094 -0.374 0.000 1.060 108 V CA -0.635 61.301 62.300 -0.606 0.000 0.989 108 V CB 1.705 33.306 31.823 -0.369 0.000 1.041 108 V HN 0.912 nan 8.190 nan 0.000 0.459 109 Q N 1.962 121.661 119.800 -0.169 0.000 2.275 109 Q HA 0.486 4.827 4.340 0.000 0.000 0.258 109 Q C -2.064 173.909 176.000 -0.045 0.000 0.960 109 Q CA -0.581 55.191 55.803 -0.053 0.000 0.801 109 Q CB 2.301 31.099 28.738 0.101 0.000 1.302 109 Q HN 0.933 nan 8.270 nan 0.000 0.433 110 L N 3.347 124.495 121.223 -0.125 0.000 2.305 110 L HA 0.432 4.772 4.340 0.000 0.000 0.281 110 L C -0.375 176.417 176.870 -0.131 0.000 1.085 110 L CA 0.025 54.731 54.840 -0.224 0.000 0.813 110 L CB 1.563 43.402 42.059 -0.368 0.000 1.157 110 L HN 0.709 nan 8.230 nan 0.000 0.436 111 Q N 2.587 122.320 119.800 -0.111 0.000 2.372 111 Q HA 0.217 4.557 4.340 0.000 0.000 0.273 111 Q C -1.394 174.572 176.000 -0.057 0.000 1.078 111 Q CA -0.739 55.043 55.803 -0.034 0.000 0.806 111 Q CB 2.572 31.357 28.738 0.077 0.000 1.332 111 Q HN 0.492 nan 8.270 nan 0.000 0.435 112 D N 3.546 123.923 120.400 -0.038 0.000 2.317 112 D HA 0.188 4.828 4.640 0.000 0.000 0.234 112 D C -1.858 174.437 176.300 -0.009 0.000 1.112 112 D CA -1.909 52.072 54.000 -0.033 0.000 0.840 112 D CB 1.729 42.510 40.800 -0.031 0.000 1.078 112 D HN 0.331 nan 8.370 nan 0.000 0.486 113 P HA -0.149 nan 4.420 nan 0.000 0.215 113 P C 1.300 178.604 177.300 0.006 0.000 1.157 113 P CA 1.238 64.344 63.100 0.009 0.000 0.874 113 P CB 0.354 32.058 31.700 0.007 0.000 0.790 114 R N 0.154 120.655 120.500 0.001 0.000 2.064 114 R HA -0.042 4.298 4.340 0.000 0.000 0.228 114 R C 0.999 177.298 176.300 -0.002 0.000 1.144 114 R CA 1.138 57.239 56.100 0.001 0.000 0.932 114 R CB -0.677 29.624 30.300 0.001 0.000 0.833 114 R HN 0.430 nan 8.270 nan 0.000 0.429 115 E N 1.302 121.499 120.200 -0.005 0.000 2.101 115 E HA 0.218 4.569 4.350 0.000 0.000 0.260 115 E C -2.474 174.120 176.600 -0.009 0.000 0.897 115 E CA -2.241 54.154 56.400 -0.007 0.000 0.744 115 E CB 1.711 31.407 29.700 -0.007 0.000 1.140 115 E HN -0.049 nan 8.360 nan 0.000 0.419 116 P HA -0.161 nan 4.420 nan 0.000 0.216 116 P C 1.071 178.363 177.300 -0.014 0.000 1.150 116 P CA 0.696 63.790 63.100 -0.010 0.000 0.837 116 P CB 0.196 31.889 31.700 -0.013 0.000 0.786 117 R N -0.615 119.876 120.500 -0.014 0.000 2.355 117 R HA -0.050 4.290 4.340 0.000 0.000 0.219 117 R C 0.894 177.185 176.300 -0.015 0.000 1.107 117 R CA 0.546 56.637 56.100 -0.014 0.000 1.021 117 R CB -0.575 29.718 30.300 -0.012 0.000 0.852 117 R HN 0.253 nan 8.270 nan 0.000 0.475 118 R N 1.845 122.335 120.500 -0.016 0.000 2.287 118 R HA 0.085 4.426 4.340 0.000 0.000 0.316 118 R C -0.638 175.646 176.300 -0.027 0.000 1.050 118 R CA -0.116 55.972 56.100 -0.021 0.000 0.983 118 R CB 0.585 30.872 30.300 -0.022 0.000 1.140 118 R HN 0.135 nan 8.270 nan 0.000 0.528 119 Q N 1.940 121.725 119.800 -0.025 0.000 2.345 119 Q HA 0.699 5.039 4.340 0.000 0.000 0.275 119 Q C -1.871 174.110 176.000 -0.031 0.000 1.063 119 Q CA -1.176 54.611 55.803 -0.027 0.000 0.819 119 Q CB 2.335 31.069 28.738 -0.008 0.000 1.356 119 Q HN 0.427 nan 8.270 nan 0.000 0.418 120 A N 1.577 124.368 122.820 -0.048 0.000 2.335 120 A HA 0.704 5.025 4.320 0.000 0.000 0.304 120 A C -0.460 177.088 177.584 -0.060 0.000 1.118 120 A CA -0.423 51.583 52.037 -0.051 0.000 0.757 120 A CB 1.680 20.642 19.000 -0.063 0.000 1.188 120 A HN 0.773 nan 8.150 nan 0.000 0.460 121 T N 0.894 115.417 114.554 -0.052 0.000 2.855 121 T HA 0.734 5.085 4.350 0.000 0.000 0.281 121 T C -0.513 174.122 174.700 -0.108 0.000 1.007 121 T CA -0.455 61.595 62.100 -0.083 0.000 1.009 121 T CB 1.126 69.972 68.868 -0.037 0.000 0.983 121 T HN 0.673 nan 8.240 nan 0.000 0.455 122 Q N 2.151 121.851 119.800 -0.167 0.000 2.397 122 Q HA 0.559 4.899 4.340 0.000 0.000 0.275 122 Q C -1.051 174.819 176.000 -0.216 0.000 1.090 122 Q CA -0.713 54.998 55.803 -0.154 0.000 0.809 122 Q CB 3.074 31.735 28.738 -0.128 0.000 1.362 122 Q HN 0.671 nan 8.270 nan 0.000 0.431 123 M N 2.635 122.139 119.600 -0.159 0.000 2.088 123 M HA 0.430 4.910 4.480 0.000 0.000 0.346 123 M C -1.342 174.894 176.300 -0.107 0.000 1.111 123 M CA -0.207 54.998 55.300 -0.160 0.000 1.017 123 M CB 0.802 33.336 32.600 -0.110 0.000 1.568 123 M HN 0.340 nan 8.290 nan 0.000 0.445 124 L N 3.884 125.054 121.223 -0.088 0.000 2.334 124 L HA 0.523 4.863 4.340 0.000 0.000 0.276 124 L C -0.207 176.660 176.870 -0.006 0.000 1.014 124 L CA -0.911 53.908 54.840 -0.035 0.000 0.815 124 L CB 1.733 43.802 42.059 0.017 0.000 1.268 124 L HN 0.561 nan 8.230 nan 0.000 0.428 125 K N 4.095 124.473 120.400 -0.037 0.000 2.257 125 K HA 0.289 4.609 4.320 0.000 0.000 0.270 125 K C 0.805 177.345 176.600 -0.101 0.000 1.098 125 K CA -0.312 55.951 56.287 -0.040 0.000 0.943 125 K CB 1.266 33.748 32.500 -0.029 0.000 1.316 125 K HN 0.610 nan 8.250 nan 0.000 0.447 126 L N 2.075 123.217 121.223 -0.134 0.000 2.187 126 L HA -0.242 4.099 4.340 0.000 0.000 0.213 126 L C 2.642 179.327 176.870 -0.307 0.000 1.100 126 L CA 1.275 55.965 54.840 -0.251 0.000 0.765 126 L CB -0.309 41.560 42.059 -0.317 0.000 0.904 126 L HN 0.680 nan 8.230 nan 0.000 0.437 127 Q N -0.385 119.238 119.800 -0.295 0.000 2.436 127 Q HA -0.156 4.185 4.340 0.000 0.000 0.209 127 Q C 0.667 176.621 176.000 -0.076 0.000 0.965 127 Q CA 1.170 56.809 55.803 -0.273 0.000 0.910 127 Q CB -0.258 28.287 28.738 -0.322 0.000 0.980 127 Q HN 0.443 nan 8.270 nan 0.000 0.491 128 N N 0.347 118.987 118.700 -0.101 0.000 2.270 128 N HA 0.214 4.954 4.740 0.000 0.000 0.198 128 N C 0.064 175.501 175.510 -0.121 0.000 1.117 128 N CA 0.219 53.224 53.050 -0.074 0.000 0.845 128 N CB 0.627 39.068 38.487 -0.076 0.000 0.980 128 N HN 0.259 nan 8.380 nan 0.000 0.486 129 L N -0.064 121.053 121.223 -0.176 0.000 3.347 129 L HA 0.371 4.711 4.340 0.000 0.000 0.306 129 L C -0.563 176.167 176.870 -0.233 0.000 1.301 129 L CA -0.159 54.594 54.840 -0.146 0.000 0.985 129 L CB 0.954 42.883 42.059 -0.216 0.000 1.400 129 L HN -0.247 nan 8.230 nan 0.000 0.601 130 V N 2.234 121.939 119.914 -0.347 0.000 2.439 130 V HA 0.359 4.479 4.120 0.000 0.000 0.282 130 V C 0.264 176.110 176.094 -0.414 0.000 1.039 130 V CA -0.284 61.686 62.300 -0.549 0.000 0.913 130 V CB 2.144 33.344 31.823 -1.038 0.000 0.983 130 V HN 0.096 nan 8.190 nan 0.000 0.460 131 I N 7.332 127.607 120.570 -0.493 0.000 2.362 131 I HA 0.423 4.593 4.170 0.000 0.000 0.289 131 I C -2.291 173.590 176.117 -0.394 0.000 0.994 131 I CA -2.544 58.531 61.300 -0.375 0.000 1.158 131 I CB 1.707 39.486 38.000 -0.369 0.000 1.315 131 I HN 0.387 nan 8.210 nan 0.000 0.451 132 P HA 0.090 nan 4.420 nan 0.000 0.274 132 P C -0.490 176.730 177.300 -0.133 0.000 1.237 132 P CA -0.252 62.714 63.100 -0.222 0.000 0.793 132 P CB 0.625 32.314 31.700 -0.019 0.000 0.977 133 W N 0.537 121.887 121.300 0.083 0.000 2.042 133 W HA 0.336 4.997 4.660 0.000 0.000 0.358 133 W C 1.002 177.556 176.519 0.059 0.000 1.325 133 W CA -0.937 56.450 57.345 0.070 0.000 1.311 133 W CB 0.018 29.525 29.460 0.078 0.000 1.210 133 W HN 0.350 nan 8.180 nan 0.000 0.620 134 A N 2.218 125.220 122.820 0.303 0.000 2.351 134 A HA 0.407 4.727 4.320 0.000 0.000 0.257 134 A C -2.215 175.457 177.584 0.147 0.000 1.087 134 A CA -1.325 50.802 52.037 0.150 0.000 0.798 134 A CB -0.529 18.511 19.000 0.066 0.000 1.033 134 A HN 0.319 nan 8.150 nan 0.000 0.488 135 P HA 0.238 nan 4.420 nan 0.000 0.269 135 P C -0.345 177.011 177.300 0.093 0.000 1.209 135 P CA 0.255 63.444 63.100 0.147 0.000 0.776 135 P CB 0.563 32.268 31.700 0.008 0.000 0.876 136 E N 0.871 121.153 120.200 0.137 0.000 2.423 136 E HA 0.267 4.617 4.350 0.000 0.000 0.269 136 E C -0.371 176.303 176.600 0.123 0.000 0.948 136 E CA -0.873 55.582 56.400 0.091 0.000 0.802 136 E CB 0.931 30.667 29.700 0.060 0.000 1.339 136 E HN 0.266 nan 8.360 nan 0.000 0.445 137 N N 0.754 119.514 118.700 0.100 0.000 2.727 137 N HA -0.188 4.553 4.740 0.000 0.000 0.249 137 N C -1.385 174.208 175.510 0.137 0.000 1.048 137 N CA 0.159 53.268 53.050 0.098 0.000 0.714 137 N CB -1.159 37.363 38.487 0.057 0.000 0.959 137 N HN 0.340 nan 8.380 nan 0.000 0.544 138 L N 0.569 121.891 121.223 0.166 0.000 2.559 138 L HA 0.150 4.490 4.340 0.000 0.000 0.274 138 L C 0.987 177.948 176.870 0.153 0.000 1.205 138 L CA 1.182 56.136 54.840 0.190 0.000 0.907 138 L CB 0.302 42.455 42.059 0.157 0.000 1.153 138 L HN 0.420 nan 8.230 nan 0.000 0.490 139 T N 1.864 116.507 114.554 0.147 0.000 2.909 139 T HA 0.750 5.100 4.350 0.000 0.000 0.299 139 T C -0.530 174.232 174.700 0.103 0.000 1.073 139 T CA -0.949 61.224 62.100 0.120 0.000 0.999 139 T CB 1.115 70.038 68.868 0.092 0.000 1.098 139 T HN 0.273 nan 8.240 nan 0.000 0.477 140 L N 2.540 123.825 121.223 0.103 0.000 2.330 140 L HA 0.817 5.157 4.340 0.000 0.000 0.271 140 L C -0.234 176.726 176.870 0.150 0.000 1.013 140 L CA -1.023 53.840 54.840 0.037 0.000 0.816 140 L CB 1.682 43.739 42.059 -0.002 0.000 1.287 140 L HN 1.081 nan 8.230 nan 0.000 0.435 141 H N -0.694 118.322 119.070 -0.090 0.000 3.079 141 H HA 0.453 5.009 4.556 0.000 0.000 0.356 141 H C -1.496 173.753 175.328 -0.132 0.000 1.221 141 H CA -1.129 54.889 56.048 -0.050 0.000 1.185 141 H CB 1.208 30.960 29.762 -0.017 0.000 1.882 141 H HN 0.303 nan 8.280 nan 0.000 0.543 142 K N 1.573 121.848 120.400 -0.208 0.000 2.355 142 K HA 0.184 4.504 4.320 0.000 0.000 0.270 142 K C 0.174 176.559 176.600 -0.358 0.000 1.003 142 K CA 0.061 56.179 56.287 -0.282 0.000 0.957 142 K CB 0.693 33.155 32.500 -0.062 0.000 0.939 142 K HN 0.604 nan 8.250 nan 0.000 0.482 143 L N -1.562 119.469 121.223 -0.320 0.000 3.135 143 L HA 0.406 4.746 4.340 0.000 0.000 0.279 143 L C -0.101 176.689 176.870 -0.133 0.000 1.200 143 L CA -0.420 54.291 54.840 -0.214 0.000 1.016 143 L CB 0.999 42.908 42.059 -0.250 0.000 1.391 143 L HN 0.425 nan 8.230 nan 0.000 0.588 144 S N -0.989 114.634 115.700 -0.128 0.000 2.597 144 S HA 0.278 4.748 4.470 0.000 0.000 0.274 144 S C 0.155 174.717 174.600 -0.063 0.000 1.132 144 S CA -0.323 57.828 58.200 -0.081 0.000 0.835 144 S CB 0.811 63.959 63.200 -0.088 0.000 1.092 144 S HN 0.269 nan 8.310 nan 0.000 0.457 145 E N 0.917 121.104 120.200 -0.021 0.000 2.333 145 E HA -0.110 4.240 4.350 0.000 0.000 0.200 145 E C 1.057 177.663 176.600 0.010 0.000 1.010 145 E CA 1.514 57.924 56.400 0.017 0.000 0.841 145 E CB -0.064 29.650 29.700 0.024 0.000 0.757 145 E HN 0.638 nan 8.360 nan 0.000 0.508 146 S N -1.361 114.311 115.700 -0.046 0.000 2.679 146 S HA 0.112 4.582 4.470 0.000 0.000 0.258 146 S C 0.317 174.830 174.600 -0.145 0.000 1.068 146 S CA -0.529 57.633 58.200 -0.064 0.000 1.115 146 S CB 0.555 63.730 63.200 -0.041 0.000 1.078 146 S HN -0.005 nan 8.310 nan 0.000 0.603 147 Q N 1.725 121.416 119.800 -0.182 0.000 2.333 147 Q HA 0.732 5.072 4.340 0.000 0.000 0.267 147 Q C -1.276 174.515 176.000 -0.349 0.000 1.012 147 Q CA -0.870 54.782 55.803 -0.253 0.000 0.824 147 Q CB 2.371 30.984 28.738 -0.208 0.000 1.290 147 Q HN 0.459 nan 8.270 nan 0.000 0.449 148 L N -1.466 119.483 121.223 -0.457 0.000 2.350 148 L HA 0.743 5.083 4.340 0.000 0.000 0.260 148 L C -0.795 175.774 176.870 -0.502 0.000 1.015 148 L CA -0.919 53.588 54.840 -0.554 0.000 0.821 148 L CB 2.078 43.661 42.059 -0.795 0.000 1.370 148 L HN 0.579 nan 8.230 nan 0.000 0.416 149 E N 1.127 121.036 120.200 -0.485 0.000 2.222 149 E HA 0.589 4.940 4.350 0.000 0.000 0.267 149 E C -1.828 174.659 176.600 -0.189 0.000 0.884 149 E CA -0.900 55.305 56.400 -0.324 0.000 0.764 149 E CB 2.297 31.819 29.700 -0.297 0.000 1.169 149 E HN 0.735 nan 8.360 nan 0.000 0.413 150 L N 4.054 125.230 121.223 -0.077 0.000 2.334 150 L HA 0.562 4.903 4.340 0.000 0.000 0.275 150 L C -1.309 175.695 176.870 0.223 0.000 1.036 150 L CA -0.303 54.563 54.840 0.043 0.000 0.807 150 L CB 1.349 43.414 42.059 0.009 0.000 1.231 150 L HN 0.527 nan 8.230 nan 0.000 0.438 151 N N 3.293 122.144 118.700 0.251 0.000 2.242 151 N HA 0.596 5.336 4.740 0.000 0.000 0.292 151 N C -1.790 173.918 175.510 0.330 0.000 1.125 151 N CA -0.224 52.914 53.050 0.145 0.000 0.783 151 N CB 2.007 40.519 38.487 0.042 0.000 1.558 151 N HN 0.733 nan 8.380 nan 0.000 0.472 152 W N 0.042 121.346 121.300 0.007 0.000 2.988 152 W HA 0.562 5.222 4.660 0.000 0.000 0.355 152 W C -1.579 174.820 176.519 -0.200 0.000 1.233 152 W CA -0.750 56.557 57.345 -0.063 0.000 1.176 152 W CB 0.718 30.147 29.460 -0.052 0.000 1.477 152 W HN 0.296 nan 8.180 nan 0.000 0.582 153 N N 0.922 119.664 118.700 0.070 0.000 2.328 153 N HA 0.492 5.232 4.740 0.000 0.000 0.299 153 N C -1.478 174.088 175.510 0.094 0.000 1.179 153 N CA -1.122 51.866 53.050 -0.103 0.000 0.793 153 N CB 1.679 40.120 38.487 -0.077 0.000 1.366 153 N HN 0.385 nan 8.380 nan 0.000 0.493 154 N N 0.738 119.469 118.700 0.051 0.000 2.225 154 N HA 0.278 5.018 4.740 0.000 0.000 0.298 154 N C 0.281 175.860 175.510 0.115 0.000 1.076 154 N CA -0.627 52.522 53.050 0.166 0.000 0.792 154 N CB 2.145 40.794 38.487 0.270 0.000 1.498 154 N HN 0.367 nan 8.380 nan 0.000 0.474 155 R N 1.054 121.665 120.500 0.185 0.000 2.171 155 R HA -0.135 4.206 4.340 0.000 0.000 0.232 155 R C 1.004 177.307 176.300 0.006 0.000 1.116 155 R CA 2.040 58.233 56.100 0.155 0.000 0.901 155 R CB -0.635 29.928 30.300 0.439 0.000 0.850 155 R HN 0.553 nan 8.270 nan 0.000 0.431 156 F N -0.353 119.689 119.950 0.154 0.000 2.480 156 F HA 0.233 4.760 4.527 0.000 0.000 0.258 156 F C 0.776 176.644 175.800 0.114 0.000 0.941 156 F CA -0.388 57.682 58.000 0.115 0.000 1.085 156 F CB -0.610 38.452 39.000 0.102 0.000 1.222 156 F HN -0.160 nan 8.300 nan 0.000 0.724 157 L N 1.714 123.140 121.223 0.339 0.000 2.581 157 L HA -0.083 4.257 4.340 0.000 0.000 0.299 157 L C 0.842 177.848 176.870 0.227 0.000 1.261 157 L CA 0.562 55.565 54.840 0.272 0.000 0.866 157 L CB -0.229 42.013 42.059 0.304 0.000 1.113 157 L HN 0.471 nan 8.230 nan 0.000 0.514 158 N N -1.207 117.617 118.700 0.207 0.000 1.963 158 N HA -0.093 4.648 4.740 0.000 0.000 0.244 158 N C 1.084 176.729 175.510 0.225 0.000 1.288 158 N CA 0.026 53.201 53.050 0.207 0.000 0.800 158 N CB 0.408 38.986 38.487 0.153 0.000 1.293 158 N HN 0.770 nan 8.380 nan 0.000 0.483 159 H N 0.101 119.209 119.070 0.063 0.000 2.654 159 H HA 0.345 4.901 4.556 0.000 0.000 0.264 159 H C 1.593 176.934 175.328 0.021 0.000 0.954 159 H CA 0.469 56.516 56.048 -0.002 0.000 1.199 159 H CB 0.072 29.771 29.762 -0.104 0.000 1.446 159 H HN 0.206 nan 8.280 nan 0.000 0.516 160 c N 0.691 119.351 118.600 0.100 0.000 2.485 160 c HA 0.198 4.768 4.570 0.000 0.000 0.278 160 c C 1.317 175.310 174.090 -0.161 0.000 1.356 160 c CA -0.255 55.975 56.329 -0.165 0.000 1.747 160 c CB -0.619 41.665 42.510 -0.377 0.000 2.001 160 c HN 0.208 nan 8.230 nan 0.000 0.501 161 L N 2.137 123.358 121.223 -0.004 0.000 2.436 161 L HA 0.310 4.650 4.340 0.000 0.000 0.265 161 L C 0.397 177.173 176.870 -0.156 0.000 1.168 161 L CA 0.324 55.109 54.840 -0.092 0.000 0.815 161 L CB 0.295 42.341 42.059 -0.022 0.000 1.109 161 L HN 0.427 nan 8.230 nan 0.000 0.462 162 E N 0.713 120.717 120.200 -0.327 0.000 2.393 162 E HA 0.577 4.927 4.350 0.000 0.000 0.265 162 E C -1.325 175.003 176.600 -0.453 0.000 0.941 162 E CA -0.915 55.332 56.400 -0.255 0.000 0.801 162 E CB 2.119 31.776 29.700 -0.071 0.000 1.313 162 E HN 0.540 nan 8.360 nan 0.000 0.435 163 H N -0.411 118.869 119.070 0.350 0.000 3.016 163 H HA 0.446 5.002 4.556 0.000 0.000 0.362 163 H C -1.361 174.132 175.328 0.274 0.000 1.233 163 H CA -0.881 55.405 56.048 0.396 0.000 1.124 163 H CB 1.921 31.930 29.762 0.412 0.000 1.850 163 H HN 0.355 nan 8.280 nan 0.000 0.549 164 L N 1.817 123.118 121.223 0.130 0.000 2.341 164 L HA 0.420 4.760 4.340 0.000 0.000 0.278 164 L C -1.057 175.718 176.870 -0.159 0.000 1.005 164 L CA -0.665 54.083 54.840 -0.153 0.000 0.818 164 L CB 1.598 43.261 42.059 -0.660 0.000 1.259 164 L HN 0.385 nan 8.230 nan 0.000 0.418 165 V N 4.844 124.659 119.914 -0.165 0.000 2.459 165 V HA 0.539 4.659 4.120 0.000 0.000 0.295 165 V C -0.367 175.656 176.094 -0.117 0.000 1.029 165 V CA -0.601 61.544 62.300 -0.259 0.000 0.874 165 V CB 1.609 33.043 31.823 -0.648 0.000 0.985 165 V HN 0.755 nan 8.190 nan 0.000 0.438 166 Q N 3.470 123.245 119.800 -0.042 0.000 2.330 166 Q HA 0.619 4.959 4.340 0.000 0.000 0.269 166 Q C -1.620 174.529 176.000 0.250 0.000 1.022 166 Q CA -0.643 55.141 55.803 -0.032 0.000 0.796 166 Q CB 2.643 31.059 28.738 -0.537 0.000 1.271 166 Q HN 0.836 nan 8.270 nan 0.000 0.450 167 Y N -0.041 120.414 120.300 0.258 0.000 2.581 167 Y HA 0.825 5.375 4.550 0.000 0.000 0.345 167 Y C -1.096 174.843 175.900 0.066 0.000 1.036 167 Y CA -1.255 56.923 58.100 0.131 0.000 1.042 167 Y CB 1.510 39.930 38.460 -0.067 0.000 1.289 167 Y HN 0.662 nan 8.280 nan 0.000 0.471 168 R N -0.343 120.100 120.500 -0.095 0.000 2.709 168 R HA 0.618 4.959 4.340 0.000 0.000 0.270 168 R C -1.451 174.668 176.300 -0.303 0.000 1.038 168 R CA -0.476 55.444 56.100 -0.300 0.000 0.872 168 R CB 1.140 31.090 30.300 -0.582 0.000 1.259 168 R HN 0.967 nan 8.270 nan 0.000 0.473 169 T N -2.113 112.239 114.554 -0.336 0.000 2.892 169 T HA 0.285 4.635 4.350 0.000 0.000 0.280 169 T C 0.281 174.902 174.700 -0.131 0.000 1.004 169 T CA -0.344 61.548 62.100 -0.347 0.000 0.950 169 T CB 0.769 69.328 68.868 -0.515 0.000 1.309 169 T HN 0.532 nan 8.240 nan 0.000 0.592 170 D N -0.536 119.893 120.400 0.049 0.000 2.224 170 D HA 0.010 4.651 4.640 0.000 0.000 0.205 170 D C 1.303 177.736 176.300 0.222 0.000 0.965 170 D CA 0.901 54.989 54.000 0.146 0.000 0.852 170 D CB -0.192 40.737 40.800 0.216 0.000 0.947 170 D HN 0.636 nan 8.370 nan 0.000 0.494 171 W N 1.425 122.659 121.300 -0.109 0.000 3.003 171 W HA 0.157 4.817 4.660 0.000 0.000 0.257 171 W C 0.028 176.545 176.519 -0.002 0.000 1.308 171 W CA -0.530 56.786 57.345 -0.047 0.000 1.529 171 W CB -0.488 28.937 29.460 -0.058 0.000 1.115 171 W HN -0.225 nan 8.180 nan 0.000 0.659 172 D N -0.143 120.345 120.400 0.145 0.000 2.304 172 D HA 0.036 4.677 4.640 0.000 0.000 0.250 172 D C 0.635 176.995 176.300 0.100 0.000 1.107 172 D CA 0.205 54.235 54.000 0.050 0.000 0.885 172 D CB 0.968 41.695 40.800 -0.122 0.000 1.192 172 D HN -0.018 nan 8.370 nan 0.000 0.436 173 H N -0.507 118.494 119.070 -0.115 0.000 2.539 173 H HA 0.169 4.725 4.556 0.000 0.000 0.267 173 H C 0.219 175.452 175.328 -0.159 0.000 0.982 173 H CA -0.058 55.917 56.048 -0.121 0.000 1.146 173 H CB 0.212 29.929 29.762 -0.074 0.000 1.382 173 H HN 0.318 nan 8.280 nan 0.000 0.577 174 S N -2.299 113.339 115.700 -0.103 0.000 2.661 174 S HA 0.312 4.782 4.470 0.000 0.000 0.268 174 S C -1.362 173.064 174.600 -0.290 0.000 1.162 174 S CA -1.287 56.810 58.200 -0.171 0.000 0.817 174 S CB 1.018 64.201 63.200 -0.029 0.000 1.141 174 S HN 0.169 nan 8.310 nan 0.000 0.477 175 W N 1.165 122.367 121.300 -0.163 0.000 2.261 175 W HA 0.541 5.201 4.660 0.000 0.000 0.323 175 W C 0.260 176.622 176.519 -0.262 0.000 1.243 175 W CA -0.096 57.105 57.345 -0.239 0.000 1.210 175 W CB 0.892 30.202 29.460 -0.250 0.000 1.149 175 W HN 0.547 nan 8.180 nan 0.000 0.562 176 T N 3.089 117.533 114.554 -0.183 0.000 2.733 176 T HA 0.216 4.566 4.350 0.000 0.000 0.294 176 T C -0.136 174.473 174.700 -0.152 0.000 0.956 176 T CA -0.705 61.230 62.100 -0.274 0.000 0.987 176 T CB 0.330 68.838 68.868 -0.601 0.000 0.920 176 T HN 0.460 nan 8.240 nan 0.000 0.470 177 E N 2.845 123.036 120.200 -0.015 0.000 2.243 177 E HA 0.717 5.067 4.350 0.000 0.000 0.260 177 E C -0.694 175.954 176.600 0.080 0.000 0.985 177 E CA -1.085 55.326 56.400 0.018 0.000 0.858 177 E CB 1.299 30.993 29.700 -0.009 0.000 1.210 177 E HN 0.327 nan 8.360 nan 0.000 0.411 178 Q N 0.809 120.647 119.800 0.063 0.000 2.468 178 Q HA 0.250 4.591 4.340 0.000 0.000 0.263 178 Q C -1.847 174.214 176.000 0.101 0.000 0.979 178 Q CA -0.426 55.461 55.803 0.139 0.000 0.932 178 Q CB 1.864 30.786 28.738 0.306 0.000 1.462 178 Q HN 0.742 nan 8.270 nan 0.000 0.403 179 S N 1.229 117.021 115.700 0.153 0.000 2.654 179 S HA 0.958 5.428 4.470 0.000 0.000 0.283 179 S C -0.584 174.161 174.600 0.242 0.000 1.180 179 S CA -0.514 57.799 58.200 0.189 0.000 1.021 179 S CB 1.668 64.988 63.200 0.199 0.000 1.018 179 S HN 0.584 nan 8.310 nan 0.000 0.532 180 V N 2.496 122.588 119.914 0.297 0.000 2.733 180 V HA 0.330 4.450 4.120 0.000 0.000 0.306 180 V C -0.420 175.852 176.094 0.296 0.000 1.084 180 V CA -0.885 61.611 62.300 0.326 0.000 0.905 180 V CB 1.852 33.967 31.823 0.487 0.000 1.010 180 V HN 1.116 nan 8.190 nan 0.000 0.424 181 D N 3.428 123.896 120.400 0.113 0.000 2.206 181 D HA -0.025 4.615 4.640 0.000 0.000 0.272 181 D C 1.370 177.701 176.300 0.052 0.000 1.196 181 D CA 0.486 54.458 54.000 -0.047 0.000 1.012 181 D CB 0.026 40.615 40.800 -0.351 0.000 1.139 181 D HN 0.564 nan 8.370 nan 0.000 0.522 182 Y N -1.235 119.133 120.300 0.113 0.000 2.224 182 Y HA 0.104 4.655 4.550 0.000 0.000 0.289 182 Y C 0.935 176.813 175.900 -0.036 0.000 1.146 182 Y CA 0.114 58.270 58.100 0.094 0.000 1.182 182 Y CB -1.326 37.133 38.460 -0.001 0.000 0.983 182 Y HN -0.087 nan 8.280 nan 0.000 0.524 183 R N 3.214 123.747 120.500 0.056 0.000 2.485 183 R HA -0.073 4.268 4.340 0.000 0.000 0.304 183 R C -0.009 176.089 176.300 -0.338 0.000 0.934 183 R CA 0.640 56.612 56.100 -0.213 0.000 1.102 183 R CB -0.467 29.742 30.300 -0.152 0.000 0.906 183 R HN 0.528 nan 8.270 nan 0.000 0.407 184 H N 1.884 120.719 119.070 -0.392 0.000 2.595 184 H HA 0.282 4.838 4.556 0.000 0.000 0.264 184 H C -0.357 174.184 175.328 -1.312 0.000 1.503 184 H CA -0.349 55.048 56.048 -1.085 0.000 1.142 184 H CB 0.021 28.952 29.762 -1.385 0.000 1.554 184 H HN 0.277 nan 8.280 nan 0.000 0.501 185 K N 1.009 121.072 120.400 -0.562 0.000 2.281 185 K HA 0.465 4.785 4.320 0.000 0.000 0.242 185 K C -1.505 175.206 176.600 0.186 0.000 0.971 185 K CA -0.995 55.158 56.287 -0.224 0.000 0.834 185 K CB 2.439 34.850 32.500 -0.149 0.000 1.181 185 K HN 0.113 nan 8.250 nan 0.000 0.435 186 F N 0.453 120.455 119.950 0.087 0.000 2.607 186 F HA 0.267 4.795 4.527 0.000 0.000 0.322 186 F C -0.905 174.874 175.800 -0.036 0.000 1.176 186 F CA -0.383 57.682 58.000 0.108 0.000 0.977 186 F CB 1.915 41.052 39.000 0.228 0.000 1.242 186 F HN 0.303 nan 8.300 nan 0.000 0.465 187 S N 5.088 120.368 115.700 -0.700 0.000 2.525 187 S HA 0.661 5.131 4.470 0.000 0.000 0.278 187 S C -1.254 172.825 174.600 -0.869 0.000 1.234 187 S CA -0.418 57.408 58.200 -0.623 0.000 1.058 187 S CB 1.095 64.045 63.200 -0.416 0.000 0.983 187 S HN 0.566 nan 8.310 nan 0.000 0.495 188 L N 7.491 128.374 121.223 -0.567 0.000 2.401 188 L HA 0.501 4.842 4.340 0.000 0.000 0.263 188 L C -2.048 174.619 176.870 -0.338 0.000 1.004 188 L CA -1.854 52.712 54.840 -0.458 0.000 0.881 188 L CB 1.523 43.336 42.059 -0.409 0.000 1.219 188 L HN 0.363 nan 8.230 nan 0.000 0.441 189 P HA 0.061 nan 4.420 nan 0.000 0.236 189 P C 0.069 177.283 177.300 -0.143 0.000 1.177 189 P CA 0.373 63.360 63.100 -0.189 0.000 0.773 189 P CB 0.584 32.195 31.700 -0.148 0.000 0.878 190 S N 0.422 116.045 115.700 -0.129 0.000 2.496 190 S HA 0.386 4.856 4.470 0.000 0.000 0.221 190 S C -0.486 174.079 174.600 -0.060 0.000 1.260 190 S CA -0.620 57.535 58.200 -0.075 0.000 1.181 190 S CB 0.160 63.343 63.200 -0.028 0.000 1.136 190 S HN -0.060 nan 8.310 nan 0.000 0.467 191 V N 1.403 121.256 119.914 -0.102 0.000 2.617 191 V HA 0.689 4.809 4.120 0.000 0.000 0.298 191 V C -0.235 175.914 176.094 0.092 0.000 1.048 191 V CA -0.689 61.572 62.300 -0.065 0.000 0.964 191 V CB 1.684 33.323 31.823 -0.308 0.000 1.004 191 V HN 0.623 nan 8.190 nan 0.000 0.466 192 D N 3.209 123.753 120.400 0.241 0.000 2.359 192 D HA 0.431 5.072 4.640 0.000 0.000 0.230 192 D C 1.208 177.669 176.300 0.267 0.000 1.118 192 D CA 0.456 54.550 54.000 0.156 0.000 0.844 192 D CB 1.444 42.245 40.800 0.002 0.000 1.059 192 D HN 0.806 nan 8.370 nan 0.000 0.493 193 G N 3.050 111.981 108.800 0.218 0.000 2.470 193 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 193 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 193 G C 1.165 176.172 174.900 0.179 0.000 1.121 193 G CA 0.509 45.767 45.100 0.264 0.000 0.766 193 G HN 0.437 nan 8.290 nan 0.000 0.553 194 Q N 0.276 120.146 119.800 0.117 0.000 2.187 194 Q HA 0.093 4.433 4.340 0.000 0.000 0.199 194 Q C 1.061 177.114 176.000 0.089 0.000 0.957 194 Q CA 0.661 56.515 55.803 0.086 0.000 0.857 194 Q CB 0.073 28.851 28.738 0.066 0.000 0.929 194 Q HN 0.440 nan 8.270 nan 0.000 0.453 195 K N 1.067 121.479 120.400 0.021 0.000 2.102 195 K HA 0.333 4.653 4.320 0.000 0.000 0.244 195 K C 0.051 176.695 176.600 0.075 0.000 1.021 195 K CA -0.486 55.762 56.287 -0.064 0.000 0.913 195 K CB 0.914 33.136 32.500 -0.465 0.000 1.062 195 K HN -0.138 nan 8.250 nan 0.000 0.485 196 R N 1.723 122.238 120.500 0.026 0.000 2.343 196 R HA 0.211 4.551 4.340 0.000 0.000 0.320 196 R C -1.441 174.883 176.300 0.040 0.000 0.956 196 R CA -0.389 55.784 56.100 0.122 0.000 0.836 196 R CB 0.463 30.825 30.300 0.103 0.000 1.151 196 R HN 0.456 nan 8.270 nan 0.000 0.450 197 Y N 1.580 121.998 120.300 0.196 0.000 2.334 197 Y HA 0.341 4.892 4.550 0.000 0.000 0.328 197 Y C 0.420 176.329 175.900 0.015 0.000 1.130 197 Y CA -0.200 57.928 58.100 0.045 0.000 1.163 197 Y CB 2.424 40.903 38.460 0.032 0.000 1.207 197 Y HN 0.453 nan 8.280 nan 0.000 0.471 198 T N 4.381 118.901 114.554 -0.055 0.000 2.807 198 T HA 0.589 4.940 4.350 0.000 0.000 0.279 198 T C -1.337 173.264 174.700 -0.165 0.000 0.993 198 T CA -0.568 61.489 62.100 -0.072 0.000 0.970 198 T CB 0.231 69.076 68.868 -0.038 0.000 0.950 198 T HN 0.261 nan 8.240 nan 0.000 0.441 199 F N 3.083 123.136 119.950 0.171 0.000 2.551 199 F HA 0.718 5.245 4.527 0.000 0.000 0.316 199 F C 0.466 176.298 175.800 0.052 0.000 1.089 199 F CA -1.029 57.076 58.000 0.175 0.000 0.915 199 F CB 1.822 40.900 39.000 0.129 0.000 1.186 199 F HN 0.462 nan 8.300 nan 0.000 0.456 200 R N 0.644 121.241 120.500 0.162 0.000 2.710 200 R HA 0.947 5.287 4.340 0.000 0.000 0.270 200 R C -2.469 173.830 176.300 -0.001 0.000 1.021 200 R CA -1.035 55.069 56.100 0.006 0.000 0.889 200 R CB 1.991 32.185 30.300 -0.176 0.000 1.243 200 R HN 0.382 nan 8.270 nan 0.000 0.464 201 V N 1.048 120.968 119.914 0.011 0.000 2.841 201 V HA 0.648 4.768 4.120 0.000 0.000 0.310 201 V C -0.686 175.315 176.094 -0.155 0.000 1.090 201 V CA -0.967 61.206 62.300 -0.212 0.000 0.930 201 V CB 1.946 33.268 31.823 -0.836 0.000 1.014 201 V HN 0.927 nan 8.190 nan 0.000 0.425 202 R N 1.470 121.763 120.500 -0.344 0.000 2.795 202 R HA 0.904 5.244 4.340 0.000 0.000 0.275 202 R C -1.005 175.363 176.300 0.113 0.000 0.981 202 R CA -0.583 55.322 56.100 -0.325 0.000 0.917 202 R CB 2.206 31.949 30.300 -0.929 0.000 1.202 202 R HN 0.536 nan 8.270 nan 0.000 0.469 203 S N 0.430 116.272 115.700 0.236 0.000 2.677 203 S HA 0.688 5.159 4.470 0.000 0.000 0.304 203 S C -1.129 173.507 174.600 0.060 0.000 1.108 203 S CA -0.993 57.347 58.200 0.235 0.000 0.944 203 S CB 1.714 65.066 63.200 0.253 0.000 1.127 203 S HN 0.644 nan 8.310 nan 0.000 0.511 204 R N 0.675 121.058 120.500 -0.195 0.000 2.563 204 R HA 0.204 4.544 4.340 0.000 0.000 0.262 204 R C -1.991 174.163 176.300 -0.243 0.000 1.128 204 R CA -0.574 55.296 56.100 -0.383 0.000 0.969 204 R CB 0.458 30.106 30.300 -1.085 0.000 1.251 204 R HN 0.620 nan 8.270 nan 0.000 0.442 205 F N 4.353 124.123 119.950 -0.300 0.000 2.670 205 F HA 0.236 4.763 4.527 0.000 0.000 0.345 205 F C -0.396 175.276 175.800 -0.213 0.000 1.303 205 F CA 0.702 58.573 58.000 -0.215 0.000 1.172 205 F CB -0.339 38.540 39.000 -0.202 0.000 1.602 205 F HN 0.649 nan 8.300 nan 0.000 0.679 206 N N 3.233 121.746 118.700 -0.311 0.000 2.745 206 N HA 0.377 5.118 4.740 0.000 0.000 0.256 206 N C -2.766 172.617 175.510 -0.212 0.000 1.268 206 N CA -1.288 51.606 53.050 -0.259 0.000 0.887 206 N CB 2.025 40.361 38.487 -0.252 0.000 1.575 206 N HN -0.106 nan 8.380 nan 0.000 0.496 207 P HA 0.252 nan 4.420 nan 0.000 0.269 207 P C 0.194 177.413 177.300 -0.134 0.000 1.478 207 P CA 0.038 63.059 63.100 -0.132 0.000 1.045 207 P CB 0.423 32.075 31.700 -0.080 0.000 1.512 208 L N -0.984 120.130 121.223 -0.181 0.000 2.298 208 L HA 0.116 4.457 4.340 0.000 0.000 0.209 208 L C 1.664 178.405 176.870 -0.215 0.000 1.084 208 L CA 1.044 55.783 54.840 -0.168 0.000 0.816 208 L CB -0.149 41.831 42.059 -0.132 0.000 0.967 208 L HN 0.038 nan 8.230 nan 0.000 0.460 209 c N -0.787 117.605 118.600 -0.347 0.000 3.228 209 c HA 0.581 5.151 4.570 0.000 0.000 0.290 209 c C 1.045 175.105 174.090 -0.050 0.000 1.301 209 c CA -0.357 55.830 56.329 -0.236 0.000 1.703 209 c CB -0.052 42.263 42.510 -0.326 0.000 2.141 209 c HN 0.497 nan 8.230 nan 0.000 0.656 210 G N -0.311 108.352 108.800 -0.229 0.000 2.547 210 G HA2 0.448 4.409 3.960 0.000 0.000 0.291 210 G HA3 0.448 4.409 3.960 0.000 0.000 0.291 210 G C -0.742 174.135 174.900 -0.037 0.000 1.471 210 G CA -0.093 45.039 45.100 0.053 0.000 0.798 210 G HN -0.059 nan 8.290 nan 0.000 0.504 211 S N 0.192 115.897 115.700 0.007 0.000 2.481 211 S HA 0.541 5.011 4.470 0.000 0.000 0.243 211 S C 0.830 175.386 174.600 -0.073 0.000 1.152 211 S CA 0.173 58.343 58.200 -0.050 0.000 1.168 211 S CB 0.307 63.482 63.200 -0.042 0.000 0.835 211 S HN 1.143 nan 8.310 nan 0.000 0.474 212 A N 1.024 123.814 122.820 -0.051 0.000 2.462 212 A HA 0.324 4.644 4.320 0.000 0.000 0.243 212 A C 0.926 178.368 177.584 -0.238 0.000 1.076 212 A CA -0.086 51.881 52.037 -0.117 0.000 0.773 212 A CB 0.383 19.349 19.000 -0.057 0.000 1.010 212 A HN 0.546 nan 8.150 nan 0.000 0.493 213 Q N -0.071 119.554 119.800 -0.292 0.000 2.442 213 Q HA 0.057 4.397 4.340 0.000 0.000 0.228 213 Q C -0.248 175.536 176.000 -0.360 0.000 0.902 213 Q CA 0.328 55.932 55.803 -0.331 0.000 0.933 213 Q CB 0.135 28.704 28.738 -0.282 0.000 1.071 213 Q HN 0.933 nan 8.270 nan 0.000 0.562 214 H N -0.753 118.195 119.070 -0.203 0.000 2.732 214 H HA 0.017 4.573 4.556 0.000 0.000 0.351 214 H C -0.923 174.222 175.328 -0.305 0.000 1.090 214 H CA -0.531 55.413 56.048 -0.173 0.000 1.431 214 H CB 0.501 30.175 29.762 -0.147 0.000 1.447 214 H HN 0.118 nan 8.280 nan 0.000 0.582 215 W N 1.343 122.617 121.300 -0.043 0.000 2.359 215 W HA 0.218 4.878 4.660 0.000 0.000 0.344 215 W C 0.266 176.671 176.519 -0.191 0.000 1.170 215 W CA -0.712 56.538 57.345 -0.160 0.000 1.296 215 W CB 0.809 30.108 29.460 -0.268 0.000 1.197 215 W HN 0.565 nan 8.180 nan 0.000 0.618 216 S N 0.732 116.476 115.700 0.072 0.000 2.584 216 S HA 0.138 4.609 4.470 0.000 0.000 0.270 216 S C 0.107 174.662 174.600 -0.075 0.000 1.346 216 S CA -0.810 57.396 58.200 0.011 0.000 1.018 216 S CB 0.524 63.752 63.200 0.047 0.000 0.899 216 S HN 0.519 nan 8.310 nan 0.000 0.542 217 E N 0.295 120.483 120.200 -0.021 0.000 2.438 217 E HA -0.020 4.330 4.350 0.000 0.000 0.261 217 E C -0.472 176.067 176.600 -0.102 0.000 1.103 217 E CA 0.235 56.612 56.400 -0.037 0.000 0.959 217 E CB 0.294 30.033 29.700 0.065 0.000 0.958 217 E HN 0.684 nan 8.360 nan 0.000 0.447 218 W N 0.961 122.236 121.300 -0.042 0.000 2.079 218 W HA 0.005 4.665 4.660 0.000 0.000 0.354 218 W C 1.063 177.532 176.519 -0.083 0.000 1.302 218 W CA -0.297 56.989 57.345 -0.098 0.000 1.281 218 W CB 0.295 29.662 29.460 -0.156 0.000 1.165 218 W HN 0.365 nan 8.180 nan 0.000 0.603 219 S N 0.408 116.215 115.700 0.177 0.000 2.632 219 S HA 0.220 4.690 4.470 0.000 0.000 0.267 219 S C -0.352 174.310 174.600 0.103 0.000 1.276 219 S CA -0.927 57.299 58.200 0.043 0.000 0.998 219 S CB 0.418 63.622 63.200 0.008 0.000 0.953 219 S HN 0.347 nan 8.310 nan 0.000 0.547 220 H N 2.647 121.771 119.070 0.090 0.000 3.004 220 H HA 0.275 4.831 4.556 0.000 0.000 0.316 220 H C -1.999 173.370 175.328 0.070 0.000 1.014 220 H CA -1.232 54.864 56.048 0.081 0.000 1.454 220 H CB -0.394 29.416 29.762 0.080 0.000 1.472 220 H HN 0.515 nan 8.280 nan 0.000 0.571 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C 0.174 177.480 177.300 0.011 0.000 1.240 221 P CA -0.393 62.752 63.100 0.076 0.000 0.798 221 P CB 1.190 32.916 31.700 0.044 0.000 0.979 222 I N -1.046 119.518 120.570 -0.009 0.000 3.067 222 I HA 0.608 4.778 4.170 0.000 0.000 0.312 222 I C -0.546 175.502 176.117 -0.115 0.000 1.073 222 I CA -1.022 60.277 61.300 -0.001 0.000 1.016 222 I CB 2.284 40.400 38.000 0.193 0.000 1.227 222 I HN 0.294 nan 8.210 nan 0.000 0.456 223 H N 1.830 121.102 119.070 0.338 0.000 2.690 223 H HA 0.293 4.849 4.556 0.000 0.000 0.368 223 H C -1.945 173.655 175.328 0.453 0.000 1.150 223 H CA -0.521 55.740 56.048 0.356 0.000 1.174 223 H CB 2.759 32.647 29.762 0.209 0.000 1.684 223 H HN 0.788 nan 8.280 nan 0.000 0.538 224 W N 2.820 124.376 121.300 0.427 0.000 2.463 224 W HA 0.513 5.173 4.660 0.000 0.000 0.316 224 W C -1.473 175.235 176.519 0.315 0.000 1.004 224 W CA -0.580 56.968 57.345 0.337 0.000 1.309 224 W CB 1.578 31.251 29.460 0.355 0.000 1.288 224 W HN 0.825 nan 8.180 nan 0.000 0.423 225 G N 2.304 111.021 108.800 -0.139 0.000 2.687 225 G HA2 0.684 4.645 3.960 0.000 0.000 0.291 225 G HA3 0.684 4.645 3.960 0.000 0.000 0.291 225 G C -1.566 173.229 174.900 -0.176 0.000 1.420 225 G CA -0.482 44.585 45.100 -0.054 0.000 0.796 225 G HN 0.433 nan 8.290 nan 0.000 0.485 226 S N 0.000 115.663 115.700 -0.062 0.000 2.498 226 S HA 0.000 4.470 4.470 0.000 0.000 0.327 226 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 226 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517