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 2q8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE INTITFDAGN ATINKYATFM ESLRNEAKDP SLKcYGIPML PNTNSTIKYL DATA SEQUENCE LVKLQGASLK TITLILRRNN LYVMGYSDPY DNKcRYHIFN DIKGTEYSDV DATA SEQUENCE ENTLcPSTNP RVAKPINYNG LYPTLENKAG VTSRNQVQLG IQILSSDIGK DATA SEQUENCE ISGQGSFTEK TEAKFLLVAI QMVPEAARFK YIENQVKTNF NRDFFPNDKV DATA SEQUENCE LELEENWGKI STAIHDAKNG ALPKPLELKN ADGTKWIVLR VDEIKPDVGL DATA SEQUENCE LKYVNGTcQT T 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.041 0.000 1.063 1 I CA 0.000 61.319 61.300 0.032 0.000 1.566 1 I CB 0.000 38.018 38.000 0.030 0.000 1.214 2 N N 1.508 120.234 118.700 0.043 0.000 2.776 2 N HA 0.472 5.211 4.740 -0.001 0.000 0.319 2 N C -0.635 174.913 175.510 0.063 0.000 1.316 2 N CA -0.679 52.401 53.050 0.050 0.000 0.890 2 N CB 1.677 40.189 38.487 0.042 0.000 1.165 2 N HN 0.705 nan 8.380 nan 0.000 0.596 3 T N 1.609 116.202 114.554 0.066 0.000 2.871 3 T HA 0.124 4.473 4.350 -0.001 0.000 0.296 3 T C 0.376 175.136 174.700 0.100 0.000 0.998 3 T CA 0.378 62.528 62.100 0.083 0.000 1.162 3 T CB -0.370 68.542 68.868 0.073 0.000 0.947 3 T HN 0.211 nan 8.240 nan 0.000 0.536 4 I N 3.978 124.630 120.570 0.137 0.000 2.365 4 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 4 I C 1.029 177.267 176.117 0.202 0.000 1.004 4 I CA -0.570 60.844 61.300 0.190 0.000 1.311 4 I CB 1.076 39.225 38.000 0.249 0.000 1.401 4 I HN 0.649 nan 8.210 nan 0.000 0.491 5 T N 3.093 117.743 114.554 0.159 0.000 2.856 5 T HA 0.606 4.955 4.350 -0.001 0.000 0.283 5 T C -0.855 173.839 174.700 -0.010 0.000 1.008 5 T CA -0.663 61.480 62.100 0.071 0.000 0.997 5 T CB 1.889 70.776 68.868 0.032 0.000 0.992 5 T HN 0.301 nan 8.240 nan 0.000 0.454 6 F N 2.369 122.105 119.950 -0.357 0.000 2.536 6 F HA 0.491 5.017 4.527 -0.001 0.000 0.322 6 F C -1.100 174.542 175.800 -0.265 0.000 1.144 6 F CA -1.407 56.256 58.000 -0.562 0.000 0.924 6 F CB 1.862 40.029 39.000 -1.388 0.000 1.181 6 F HN 0.663 nan 8.300 nan 0.000 0.438 7 D N 4.943 124.790 120.400 -0.922 0.000 2.456 7 D HA 0.368 5.007 4.640 -0.001 0.000 0.219 7 D C 0.694 176.428 176.300 -0.944 0.000 1.126 7 D CA 0.150 53.742 54.000 -0.680 0.000 0.890 7 D CB 1.491 42.068 40.800 -0.372 0.000 1.025 7 D HN 0.685 nan 8.370 nan 0.000 0.511 8 A N 2.713 125.108 122.820 -0.708 0.000 2.168 8 A HA 0.119 4.438 4.320 -0.001 0.000 0.215 8 A C 1.885 179.339 177.584 -0.217 0.000 1.152 8 A CA 1.020 52.815 52.037 -0.403 0.000 0.716 8 A CB -0.025 18.933 19.000 -0.071 0.000 0.794 8 A HN 0.555 nan 8.150 nan 0.000 0.465 9 G N -0.917 107.760 108.800 -0.205 0.000 2.777 9 G HA2 0.037 3.996 3.960 -0.001 0.000 0.211 9 G HA3 0.037 3.996 3.960 -0.001 0.000 0.211 9 G C 0.633 175.474 174.900 -0.098 0.000 1.149 9 G CA 0.692 45.719 45.100 -0.122 0.000 0.785 9 G HN 0.520 nan 8.290 nan 0.000 0.536 10 N N -0.175 118.448 118.700 -0.129 0.000 2.622 10 N HA 0.457 5.196 4.740 -0.001 0.000 0.304 10 N C -0.045 175.436 175.510 -0.048 0.000 1.844 10 N CA -0.201 52.806 53.050 -0.072 0.000 0.886 10 N CB 0.506 38.947 38.487 -0.077 0.000 1.366 10 N HN 0.181 nan 8.380 nan 0.000 0.491 11 A N -0.054 122.772 122.820 0.011 0.000 2.282 11 A HA 0.797 5.116 4.320 -0.001 0.000 0.319 11 A C 0.246 178.032 177.584 0.338 0.000 1.121 11 A CA -0.202 51.945 52.037 0.182 0.000 0.836 11 A CB 0.582 19.793 19.000 0.351 0.000 1.146 11 A HN 0.395 nan 8.150 nan 0.000 0.494 12 T N -1.893 112.814 114.554 0.256 0.000 2.864 12 T HA 0.523 4.872 4.350 -0.001 0.000 0.299 12 T C 0.862 175.258 174.700 -0.506 0.000 1.166 12 T CA -0.489 61.566 62.100 -0.076 0.000 1.007 12 T CB 0.601 69.440 68.868 -0.048 0.000 1.219 12 T HN 0.330 nan 8.240 nan 0.000 0.506 13 I N 1.030 121.013 120.570 -0.978 0.000 2.194 13 I HA -0.220 3.949 4.170 -0.001 0.000 0.246 13 I C 2.318 178.306 176.117 -0.215 0.000 1.093 13 I CA 1.330 62.134 61.300 -0.827 0.000 1.355 13 I CB -0.390 37.288 38.000 -0.538 0.000 1.046 13 I HN 0.620 nan 8.210 nan 0.000 0.413 14 N N 0.947 119.569 118.700 -0.131 0.000 2.166 14 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 14 N C 1.744 177.295 175.510 0.068 0.000 1.019 14 N CA 1.218 54.256 53.050 -0.019 0.000 0.856 14 N CB -0.185 38.291 38.487 -0.018 0.000 0.993 14 N HN 0.385 nan 8.380 nan 0.000 0.426 15 K N -0.506 119.969 120.400 0.124 0.000 2.103 15 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 15 K C 1.823 178.676 176.600 0.423 0.000 1.052 15 K CA 0.681 57.121 56.287 0.254 0.000 0.945 15 K CB -0.178 32.487 32.500 0.275 0.000 0.722 15 K HN 0.173 nan 8.250 nan 0.000 0.443 16 Y N 1.293 121.784 120.300 0.318 0.000 2.242 16 Y HA -0.157 4.392 4.550 -0.002 0.000 0.291 16 Y C 2.090 178.074 175.900 0.141 0.000 1.137 16 Y CA 1.082 59.325 58.100 0.239 0.000 1.181 16 Y CB -0.276 38.373 38.460 0.315 0.000 0.989 16 Y HN 0.023 nan 8.280 nan 0.000 0.527 17 A N -0.898 121.969 122.820 0.079 0.000 1.902 17 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 17 A C 2.242 179.797 177.584 -0.048 0.000 1.181 17 A CA 2.201 54.217 52.037 -0.036 0.000 0.623 17 A CB -1.276 17.731 19.000 0.011 0.000 0.818 17 A HN 0.467 nan 8.150 nan 0.000 0.443 18 T N -0.624 113.955 114.554 0.042 0.000 2.746 18 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 18 T C 1.601 176.352 174.700 0.085 0.000 1.039 18 T CA 1.534 63.671 62.100 0.062 0.000 1.142 18 T CB -0.388 68.544 68.868 0.106 0.000 0.866 18 T HN 0.505 nan 8.240 nan 0.000 0.444 19 F N 1.979 121.886 119.950 -0.071 0.000 2.095 19 F HA -0.092 4.435 4.527 -0.002 0.000 0.298 19 F C 2.065 177.735 175.800 -0.216 0.000 1.104 19 F CA 1.198 59.132 58.000 -0.110 0.000 1.232 19 F CB -0.516 38.383 39.000 -0.167 0.000 0.987 19 F HN 0.002 nan 8.300 nan 0.000 0.475 20 M N 0.409 119.685 119.600 -0.539 0.000 2.117 20 M HA -0.201 4.278 4.480 -0.001 0.000 0.262 20 M C 2.289 178.389 176.300 -0.334 0.000 1.065 20 M CA 1.846 56.782 55.300 -0.606 0.000 1.114 20 M CB -1.431 30.859 32.600 -0.518 0.000 1.361 20 M HN 0.418 nan 8.290 nan 0.000 0.408 21 E N -0.567 119.515 120.200 -0.197 0.000 2.110 21 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 21 E C 2.105 178.649 176.600 -0.092 0.000 0.988 21 E CA 1.608 57.941 56.400 -0.112 0.000 0.804 21 E CB 0.072 29.738 29.700 -0.057 0.000 0.745 21 E HN 0.360 nan 8.360 nan 0.000 0.458 22 S N 0.005 115.660 115.700 -0.075 0.000 2.355 22 S HA -0.147 4.322 4.470 -0.001 0.000 0.222 22 S C 1.990 176.543 174.600 -0.077 0.000 1.031 22 S CA 1.021 59.203 58.200 -0.031 0.000 0.993 22 S CB -0.326 62.905 63.200 0.053 0.000 0.859 22 S HN 0.361 nan 8.310 nan 0.000 0.453 23 L N 2.031 123.139 121.223 -0.192 0.000 2.046 23 L HA 0.049 4.388 4.340 -0.001 0.000 0.208 23 L C 2.439 179.215 176.870 -0.156 0.000 1.077 23 L CA 1.798 56.507 54.840 -0.218 0.000 0.747 23 L CB -0.829 40.963 42.059 -0.445 0.000 0.896 23 L HN 0.259 nan 8.230 nan 0.000 0.432 24 R N -0.708 119.694 120.500 -0.163 0.000 2.075 24 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 24 R C 2.012 178.276 176.300 -0.060 0.000 1.126 24 R CA 1.310 57.346 56.100 -0.106 0.000 0.963 24 R CB -0.482 29.757 30.300 -0.101 0.000 0.858 24 R HN 0.448 nan 8.270 nan 0.000 0.435 25 N N 0.557 119.225 118.700 -0.053 0.000 2.244 25 N HA -0.128 4.611 4.740 -0.001 0.000 0.183 25 N C 1.429 176.929 175.510 -0.016 0.000 1.016 25 N CA 1.074 54.108 53.050 -0.026 0.000 0.866 25 N CB 0.023 38.499 38.487 -0.018 0.000 0.980 25 N HN 0.218 nan 8.380 nan 0.000 0.430 26 E N 0.315 120.503 120.200 -0.020 0.000 2.230 26 E HA 0.120 4.469 4.350 -0.001 0.000 0.192 26 E C 1.669 178.264 176.600 -0.008 0.000 0.987 26 E CA 0.238 56.635 56.400 -0.006 0.000 0.841 26 E CB -0.064 29.639 29.700 0.006 0.000 0.783 26 E HN 0.285 nan 8.360 nan 0.000 0.481 27 A N 2.033 124.841 122.820 -0.021 0.000 1.935 27 A HA -0.069 4.250 4.320 -0.001 0.000 0.214 27 A C 1.355 178.939 177.584 0.000 0.000 1.178 27 A CA 0.421 52.449 52.037 -0.015 0.000 0.640 27 A CB -0.393 18.587 19.000 -0.033 0.000 0.825 27 A HN 0.204 nan 8.150 nan 0.000 0.447 28 K N 1.160 121.561 120.400 0.001 0.000 2.380 28 K HA 0.041 4.360 4.320 -0.001 0.000 0.267 28 K C -0.667 175.944 176.600 0.019 0.000 0.990 28 K CA -0.200 56.098 56.287 0.018 0.000 0.946 28 K CB 0.421 32.929 32.500 0.014 0.000 0.937 28 K HN 0.225 nan 8.250 nan 0.000 0.491 29 D N 2.567 122.988 120.400 0.033 0.000 2.424 29 D HA 0.039 4.678 4.640 -0.001 0.000 0.244 29 D C -1.519 174.795 176.300 0.022 0.000 1.134 29 D CA -1.881 52.136 54.000 0.028 0.000 0.881 29 D CB 1.183 42.016 40.800 0.055 0.000 1.191 29 D HN 0.329 nan 8.370 nan 0.000 0.445 30 P HA -0.130 nan 4.420 nan 0.000 0.218 30 P C 0.755 178.062 177.300 0.012 0.000 1.146 30 P CA 1.338 64.444 63.100 0.010 0.000 0.813 30 P CB 0.251 31.955 31.700 0.006 0.000 0.778 31 S N -3.485 112.225 115.700 0.018 0.000 2.628 31 S HA 0.181 4.650 4.470 -0.001 0.000 0.246 31 S C 0.535 175.148 174.600 0.022 0.000 1.062 31 S CA -0.344 57.866 58.200 0.016 0.000 1.028 31 S CB -0.541 62.666 63.200 0.012 0.000 0.985 31 S HN -0.041 nan 8.310 nan 0.000 0.551 32 L N 3.386 124.633 121.223 0.040 0.000 2.410 32 L HA 0.468 4.807 4.340 -0.001 0.000 0.273 32 L C 0.005 176.895 176.870 0.034 0.000 1.152 32 L CA 0.141 55.011 54.840 0.049 0.000 0.855 32 L CB 0.437 42.552 42.059 0.095 0.000 1.129 32 L HN 0.393 nan 8.230 nan 0.000 0.463 33 K N 2.226 122.636 120.400 0.016 0.000 2.587 33 K HA 0.662 4.981 4.320 -0.001 0.000 0.276 33 K C -1.937 174.652 176.600 -0.019 0.000 0.956 33 K CA -0.873 55.419 56.287 0.009 0.000 0.857 33 K CB 1.634 34.134 32.500 0.001 0.000 1.431 33 K HN 0.440 nan 8.250 nan 0.000 0.420 34 c N 1.727 120.328 118.600 0.001 0.000 2.481 34 c HA 0.446 5.015 4.570 -0.001 0.000 0.324 34 c C -0.710 173.417 174.090 0.061 0.000 1.170 34 c CA -0.463 55.843 56.329 -0.039 0.000 1.361 34 c CB -0.766 41.771 42.510 0.046 0.000 1.977 34 c HN 0.971 nan 8.230 nan 0.000 0.459 35 Y N 1.500 121.780 120.300 -0.034 0.000 3.491 35 Y HA -0.229 4.321 4.550 -0.001 0.000 0.215 35 Y C 1.572 177.468 175.900 -0.006 0.000 1.219 35 Y CA 2.056 60.144 58.100 -0.020 0.000 1.485 35 Y CB -1.540 36.909 38.460 -0.018 0.000 1.450 35 Y HN 1.461 nan 8.280 nan 0.000 0.603 36 G N -0.813 108.011 108.800 0.040 0.000 2.184 36 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.264 36 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.264 36 G C 0.137 175.067 174.900 0.050 0.000 0.975 36 G CA 0.122 45.246 45.100 0.040 0.000 0.642 36 G HN 0.534 nan 8.290 nan 0.000 0.536 37 I N 3.049 123.661 120.570 0.068 0.000 2.331 37 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 37 I C -1.663 174.481 176.117 0.044 0.000 0.998 37 I CA -2.522 58.815 61.300 0.061 0.000 1.267 37 I CB 1.617 39.665 38.000 0.079 0.000 1.386 37 I HN -0.105 nan 8.210 nan 0.000 0.476 38 P HA 0.085 nan 4.420 nan 0.000 0.271 38 P C -0.929 176.397 177.300 0.043 0.000 1.218 38 P CA -0.286 62.833 63.100 0.031 0.000 0.780 38 P CB 1.141 32.854 31.700 0.020 0.000 0.901 39 M N 2.853 122.483 119.600 0.049 0.000 2.528 39 M HA 0.364 4.843 4.480 -0.001 0.000 0.321 39 M C -0.847 175.508 176.300 0.092 0.000 1.153 39 M CA -1.167 54.170 55.300 0.062 0.000 0.951 39 M CB 1.340 33.969 32.600 0.049 0.000 1.705 39 M HN 0.149 nan 8.290 nan 0.000 0.451 40 L N 4.625 125.920 121.223 0.120 0.000 2.453 40 L HA 0.448 4.787 4.340 -0.001 0.000 0.261 40 L C -1.989 174.976 176.870 0.158 0.000 1.179 40 L CA -1.763 53.153 54.840 0.126 0.000 0.813 40 L CB 0.296 42.452 42.059 0.162 0.000 1.110 40 L HN 0.551 nan 8.230 nan 0.000 0.466 41 P HA 0.064 nan 4.420 nan 0.000 0.276 41 P C -0.865 176.254 177.300 -0.301 0.000 1.261 41 P CA -0.529 62.545 63.100 -0.044 0.000 0.800 41 P CB 0.685 32.345 31.700 -0.066 0.000 1.066 42 N N -0.331 117.972 118.700 -0.661 0.000 2.317 42 N HA 0.006 4.745 4.740 -0.001 0.000 0.245 42 N C 1.300 176.549 175.510 -0.436 0.000 1.294 42 N CA 0.426 52.856 53.050 -1.033 0.000 0.924 42 N CB -0.001 37.922 38.487 -0.941 0.000 1.186 42 N HN 0.391 nan 8.380 nan 0.000 0.495 43 T N -1.985 112.372 114.554 -0.328 0.000 3.155 43 T HA -0.113 4.236 4.350 -0.001 0.000 0.264 43 T C 0.367 174.980 174.700 -0.145 0.000 1.160 43 T CA 0.886 62.880 62.100 -0.176 0.000 1.075 43 T CB -0.805 67.995 68.868 -0.114 0.000 0.921 43 T HN 0.686 nan 8.240 nan 0.000 0.533 44 N N 0.938 119.544 118.700 -0.157 0.000 2.644 44 N HA 0.290 5.029 4.740 -0.001 0.000 0.313 44 N C -0.161 175.288 175.510 -0.102 0.000 1.863 44 N CA -0.548 52.437 53.050 -0.109 0.000 0.918 44 N CB 0.981 39.417 38.487 -0.085 0.000 1.320 44 N HN 0.353 nan 8.380 nan 0.000 0.490 45 S N -1.542 114.092 115.700 -0.110 0.000 2.713 45 S HA 0.234 4.703 4.470 -0.001 0.000 0.277 45 S C 1.269 175.830 174.600 -0.063 0.000 1.168 45 S CA -0.214 57.934 58.200 -0.086 0.000 0.994 45 S CB 0.979 64.126 63.200 -0.089 0.000 1.054 45 S HN 0.173 nan 8.310 nan 0.000 0.555 46 T N -0.251 114.276 114.554 -0.045 0.000 2.788 46 T HA 0.096 4.445 4.350 -0.001 0.000 0.268 46 T C 0.409 175.094 174.700 -0.026 0.000 1.044 46 T CA 1.027 63.109 62.100 -0.029 0.000 1.139 46 T CB -0.697 68.160 68.868 -0.018 0.000 0.867 46 T HN 0.511 nan 8.240 nan 0.000 0.454 47 I N 0.836 121.386 120.570 -0.034 0.000 2.466 47 I HA 0.329 4.498 4.170 -0.001 0.000 0.289 47 I C 0.635 176.707 176.117 -0.074 0.000 1.026 47 I CA -0.677 60.608 61.300 -0.025 0.000 1.078 47 I CB 2.406 40.405 38.000 -0.002 0.000 1.249 47 I HN -0.075 nan 8.210 nan 0.000 0.429 48 K N 4.288 124.620 120.400 -0.113 0.000 2.262 48 K HA 0.111 4.431 4.320 -0.001 0.000 0.200 48 K C -0.662 175.599 176.600 -0.565 0.000 1.049 48 K CA 0.989 57.063 56.287 -0.355 0.000 0.979 48 K CB 0.351 32.569 32.500 -0.471 0.000 0.773 48 K HN 0.371 nan 8.250 nan 0.000 0.474 49 Y N -0.273 120.037 120.300 0.017 0.000 2.576 49 Y HA 0.436 4.985 4.550 -0.002 0.000 0.346 49 Y C -0.505 175.411 175.900 0.026 0.000 1.018 49 Y CA -1.088 57.027 58.100 0.025 0.000 1.050 49 Y CB 1.515 39.988 38.460 0.022 0.000 1.280 49 Y HN -0.266 nan 8.280 nan 0.000 0.474 50 L N 3.271 124.622 121.223 0.214 0.000 2.365 50 L HA 0.592 4.931 4.340 -0.001 0.000 0.273 50 L C -1.121 175.833 176.870 0.142 0.000 1.000 50 L CA -0.799 54.123 54.840 0.136 0.000 0.819 50 L CB 1.985 44.097 42.059 0.089 0.000 1.284 50 L HN 0.429 nan 8.230 nan 0.000 0.418 51 L N 3.461 124.756 121.223 0.119 0.000 2.307 51 L HA 0.613 4.952 4.340 -0.001 0.000 0.284 51 L C -0.761 176.190 176.870 0.136 0.000 1.023 51 L CA -0.816 54.093 54.840 0.115 0.000 0.810 51 L CB 2.206 44.319 42.059 0.089 0.000 1.231 51 L HN 0.268 nan 8.230 nan 0.000 0.423 52 V N 3.328 123.337 119.914 0.159 0.000 2.409 52 V HA 0.289 4.408 4.120 -0.001 0.000 0.290 52 V C -0.208 175.996 176.094 0.183 0.000 1.017 52 V CA -0.763 61.664 62.300 0.212 0.000 0.841 52 V CB 1.785 33.769 31.823 0.268 0.000 1.003 52 V HN 0.620 nan 8.190 nan 0.000 0.426 53 K N 5.548 126.037 120.400 0.148 0.000 2.234 53 K HA 0.684 5.003 4.320 -0.001 0.000 0.277 53 K C -1.160 175.485 176.600 0.076 0.000 1.038 53 K CA -0.437 55.911 56.287 0.103 0.000 0.888 53 K CB 0.888 33.431 32.500 0.071 0.000 1.091 53 K HN 0.627 nan 8.250 nan 0.000 0.467 54 L N 4.179 125.449 121.223 0.078 0.000 2.307 54 L HA 0.404 4.744 4.340 -0.001 0.000 0.284 54 L C -0.338 176.527 176.870 -0.009 0.000 1.023 54 L CA -0.759 54.115 54.840 0.057 0.000 0.810 54 L CB 1.743 43.889 42.059 0.144 0.000 1.231 54 L HN 0.664 nan 8.230 nan 0.000 0.423 55 Q N 1.448 121.200 119.800 -0.079 0.000 2.337 55 Q HA 0.622 4.962 4.340 -0.001 0.000 0.266 55 Q C -0.363 175.568 176.000 -0.115 0.000 1.023 55 Q CA -0.555 55.191 55.803 -0.094 0.000 0.829 55 Q CB 2.301 30.973 28.738 -0.110 0.000 1.306 55 Q HN 0.775 nan 8.270 nan 0.000 0.449 56 G N 0.794 109.540 108.800 -0.090 0.000 2.511 56 G HA2 0.469 4.428 3.960 -0.001 0.000 0.316 56 G HA3 0.469 4.428 3.960 -0.001 0.000 0.316 56 G C 0.413 175.262 174.900 -0.086 0.000 1.210 56 G CA -0.077 44.970 45.100 -0.088 0.000 0.969 56 G HN 0.794 nan 8.290 nan 0.000 0.492 57 A N -0.367 122.407 122.820 -0.076 0.000 2.070 57 A HA -0.003 4.316 4.320 -0.001 0.000 0.220 57 A C 2.484 180.037 177.584 -0.053 0.000 1.159 57 A CA 2.213 54.211 52.037 -0.064 0.000 0.656 57 A CB -0.574 18.393 19.000 -0.055 0.000 0.800 57 A HN 1.195 nan 8.150 nan 0.000 0.453 58 S N -1.025 114.644 115.700 -0.052 0.000 2.515 58 S HA 0.115 4.584 4.470 -0.001 0.000 0.231 58 S C 0.988 175.564 174.600 -0.040 0.000 0.987 58 S CA 0.857 59.032 58.200 -0.043 0.000 0.936 58 S CB -0.518 62.655 63.200 -0.044 0.000 0.766 58 S HN 0.876 nan 8.310 nan 0.000 0.528 59 L N -2.239 118.955 121.223 -0.048 0.000 4.892 59 L HA -0.207 4.132 4.340 -0.001 0.000 0.403 59 L C 0.273 177.119 176.870 -0.040 0.000 0.913 59 L CA 0.859 55.673 54.840 -0.045 0.000 1.653 59 L CB -1.824 40.215 42.059 -0.034 0.000 1.780 59 L HN 0.325 nan 8.230 nan 0.000 0.597 60 K N 1.218 121.592 120.400 -0.043 0.000 2.168 60 K HA 0.480 4.799 4.320 -0.001 0.000 0.258 60 K C 0.644 177.214 176.600 -0.048 0.000 1.010 60 K CA 0.684 56.949 56.287 -0.038 0.000 0.929 60 K CB 1.030 33.505 32.500 -0.042 0.000 0.998 60 K HN 0.222 nan 8.250 nan 0.000 0.479 61 T N -1.840 112.694 114.554 -0.034 0.000 2.901 61 T HA 0.682 5.031 4.350 -0.001 0.000 0.293 61 T C -0.349 174.333 174.700 -0.029 0.000 1.084 61 T CA -0.911 61.171 62.100 -0.030 0.000 1.008 61 T CB 0.993 69.860 68.868 -0.002 0.000 1.170 61 T HN 0.409 nan 8.240 nan 0.000 0.509 62 I N 1.048 121.606 120.570 -0.019 0.000 2.569 62 I HA 0.401 4.570 4.170 -0.001 0.000 0.290 62 I C -0.619 175.559 176.117 0.101 0.000 1.088 62 I CA -0.762 60.541 61.300 0.006 0.000 1.047 62 I CB 2.730 40.626 38.000 -0.173 0.000 1.237 62 I HN 0.726 nan 8.210 nan 0.000 0.421 63 T N 6.753 121.402 114.554 0.158 0.000 2.770 63 T HA 0.550 4.899 4.350 -0.001 0.000 0.283 63 T C -0.132 174.698 174.700 0.215 0.000 0.988 63 T CA -0.448 61.750 62.100 0.163 0.000 0.957 63 T CB 0.859 69.804 68.868 0.128 0.000 0.930 63 T HN 0.242 nan 8.240 nan 0.000 0.443 64 L N 3.552 124.899 121.223 0.207 0.000 2.375 64 L HA 0.600 4.939 4.340 -0.001 0.000 0.271 64 L C 0.051 177.020 176.870 0.166 0.000 1.107 64 L CA -0.874 54.093 54.840 0.211 0.000 0.806 64 L CB 1.036 43.205 42.059 0.183 0.000 1.146 64 L HN 0.560 nan 8.230 nan 0.000 0.447 65 I N 3.127 123.788 120.570 0.151 0.000 2.406 65 I HA 0.416 4.585 4.170 -0.001 0.000 0.290 65 I C -1.033 175.191 176.117 0.177 0.000 0.999 65 I CA -0.460 60.913 61.300 0.122 0.000 1.124 65 I CB 1.121 39.129 38.000 0.013 0.000 1.289 65 I HN 0.461 nan 8.210 nan 0.000 0.441 66 L N 7.179 128.522 121.223 0.199 0.000 2.329 66 L HA 0.550 4.889 4.340 -0.001 0.000 0.279 66 L C 0.130 177.162 176.870 0.270 0.000 1.014 66 L CA -0.821 54.137 54.840 0.198 0.000 0.814 66 L CB 1.591 43.713 42.059 0.105 0.000 1.257 66 L HN 0.605 nan 8.230 nan 0.000 0.424 67 R N 2.037 122.688 120.500 0.252 0.000 2.370 67 R HA 0.069 4.408 4.340 -0.001 0.000 0.309 67 R C 1.221 177.538 176.300 0.028 0.000 1.059 67 R CA -0.053 56.122 56.100 0.126 0.000 0.981 67 R CB 0.670 31.058 30.300 0.147 0.000 0.972 67 R HN 0.626 nan 8.270 nan 0.000 0.437 68 R N 3.817 124.281 120.500 -0.060 0.000 2.096 68 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 68 R C 1.590 177.878 176.300 -0.020 0.000 1.127 68 R CA 2.089 58.169 56.100 -0.034 0.000 0.968 68 R CB -0.160 30.106 30.300 -0.056 0.000 0.861 68 R HN 0.788 nan 8.270 nan 0.000 0.440 69 N N 0.458 119.135 118.700 -0.037 0.000 2.381 69 N HA -0.162 4.578 4.740 -0.001 0.000 0.182 69 N C 0.124 175.689 175.510 0.092 0.000 1.025 69 N CA 1.587 54.636 53.050 -0.002 0.000 0.888 69 N CB -0.168 38.285 38.487 -0.057 0.000 0.965 69 N HN 0.474 nan 8.380 nan 0.000 0.438 70 N N -0.491 118.286 118.700 0.128 0.000 2.082 70 N HA 0.144 4.883 4.740 -0.001 0.000 0.228 70 N C 0.367 175.847 175.510 -0.050 0.000 1.341 70 N CA -0.284 52.901 53.050 0.225 0.000 0.873 70 N CB -0.025 38.698 38.487 0.394 0.000 1.137 70 N HN 0.119 nan 8.380 nan 0.000 0.505 71 L N -0.439 120.739 121.223 -0.074 0.000 4.429 71 L HA -0.285 4.054 4.340 -0.001 0.000 0.422 71 L C -0.844 175.865 176.870 -0.269 0.000 1.149 71 L CA 0.583 55.311 54.840 -0.186 0.000 0.972 71 L CB -1.905 39.982 42.059 -0.286 0.000 2.059 71 L HN 0.246 nan 8.230 nan 0.000 0.870 72 Y N -0.573 119.757 120.300 0.051 0.000 2.411 72 Y HA 0.272 4.821 4.550 -0.002 0.000 0.333 72 Y C 0.931 176.892 175.900 0.102 0.000 1.186 72 Y CA -0.398 57.730 58.100 0.047 0.000 1.381 72 Y CB 0.808 39.302 38.460 0.057 0.000 1.273 72 Y HN -0.227 nan 8.280 nan 0.000 0.546 73 V N 5.353 125.428 119.914 0.269 0.000 2.470 73 V HA -0.066 4.053 4.120 -0.001 0.000 0.276 73 V C 0.832 177.191 176.094 0.440 0.000 1.040 73 V CA -0.007 62.476 62.300 0.304 0.000 1.008 73 V CB 0.847 32.851 31.823 0.302 0.000 0.990 73 V HN 0.881 nan 8.190 nan 0.000 0.477 74 M N 3.238 123.051 119.600 0.355 0.000 2.501 74 M HA 0.319 4.798 4.480 -0.001 0.000 0.261 74 M C 0.917 177.350 176.300 0.223 0.000 1.129 74 M CA 0.908 56.416 55.300 0.346 0.000 1.126 74 M CB 0.017 32.745 32.600 0.213 0.000 1.359 74 M HN 0.831 nan 8.290 nan 0.000 0.471 75 G N 0.021 108.882 108.800 0.101 0.000 2.344 75 G HA2 0.370 4.329 3.960 -0.001 0.000 0.282 75 G HA3 0.370 4.329 3.960 -0.001 0.000 0.282 75 G C -2.179 172.793 174.900 0.120 0.000 1.281 75 G CA -0.562 44.472 45.100 -0.110 0.000 0.877 75 G HN 0.333 nan 8.290 nan 0.000 0.494 76 Y N -1.372 118.917 120.300 -0.018 0.000 2.689 76 Y HA 0.847 5.397 4.550 -0.001 0.000 0.333 76 Y C -0.274 175.715 175.900 0.149 0.000 1.208 76 Y CA -0.742 57.388 58.100 0.050 0.000 1.055 76 Y CB 1.238 39.725 38.460 0.045 0.000 1.304 76 Y HN 1.472 nan 8.280 nan 0.000 0.455 77 S N 0.437 116.310 115.700 0.287 0.000 2.632 77 S HA 0.817 5.286 4.470 -0.001 0.000 0.289 77 S C -1.836 172.935 174.600 0.286 0.000 1.115 77 S CA -0.410 57.942 58.200 0.253 0.000 0.889 77 S CB 2.615 65.914 63.200 0.165 0.000 1.116 77 S HN 1.114 nan 8.310 nan 0.000 0.486 78 D N -0.685 119.876 120.400 0.268 0.000 2.753 78 D HA 0.450 5.089 4.640 -0.001 0.000 0.224 78 D C -3.501 172.914 176.300 0.193 0.000 1.213 78 D CA -1.720 52.403 54.000 0.204 0.000 0.833 78 D CB 1.357 42.273 40.800 0.192 0.000 1.607 78 D HN 0.265 nan 8.370 nan 0.000 0.463 79 P HA 0.194 nan 4.420 nan 0.000 0.276 79 P C -1.353 176.064 177.300 0.194 0.000 1.253 79 P CA 0.020 63.196 63.100 0.127 0.000 0.766 79 P CB -0.113 31.630 31.700 0.072 0.000 0.845 80 Y N 2.852 123.177 120.300 0.042 0.000 2.361 80 Y HA 0.303 4.852 4.550 -0.001 0.000 0.328 80 Y C 0.047 175.958 175.900 0.018 0.000 1.044 80 Y CA -1.040 57.083 58.100 0.039 0.000 1.085 80 Y CB 1.119 39.611 38.460 0.053 0.000 1.194 80 Y HN 0.374 nan 8.280 nan 0.000 0.438 81 D N 4.521 124.508 120.400 -0.687 0.000 2.708 81 D HA -0.278 4.361 4.640 -0.001 0.000 0.236 81 D C -0.199 175.939 176.300 -0.270 0.000 1.146 81 D CA 1.837 55.481 54.000 -0.593 0.000 0.662 81 D CB -0.954 39.254 40.800 -0.987 0.000 1.059 81 D HN 0.803 nan 8.370 nan 0.000 0.428 82 N N -1.097 117.512 118.700 -0.152 0.000 2.747 82 N HA -0.223 4.517 4.740 -0.001 0.000 0.249 82 N C -0.535 174.948 175.510 -0.044 0.000 1.107 82 N CA 1.630 54.635 53.050 -0.076 0.000 0.707 82 N CB -0.616 37.828 38.487 -0.071 0.000 1.054 82 N HN 0.626 nan 8.380 nan 0.000 0.555 83 K N -0.815 119.570 120.400 -0.025 0.000 2.469 83 K HA 0.504 4.823 4.320 -0.001 0.000 0.268 83 K C -0.801 175.841 176.600 0.070 0.000 1.027 83 K CA -0.625 55.677 56.287 0.024 0.000 0.893 83 K CB 2.088 34.608 32.500 0.033 0.000 1.460 83 K HN 0.107 nan 8.250 nan 0.000 0.449 84 c N 1.637 120.291 118.600 0.090 0.000 2.273 84 c HA 0.448 5.017 4.570 -0.001 0.000 0.328 84 c C -0.121 174.052 174.090 0.139 0.000 1.275 84 c CA -0.416 55.982 56.329 0.115 0.000 1.704 84 c CB -0.386 42.184 42.510 0.101 0.000 2.326 84 c HN 0.745 nan 8.230 nan 0.000 0.517 85 R N 4.954 125.527 120.500 0.122 0.000 2.255 85 R HA 0.519 4.858 4.340 -0.001 0.000 0.326 85 R C -1.322 174.899 176.300 -0.132 0.000 0.986 85 R CA -0.388 55.679 56.100 -0.055 0.000 0.847 85 R CB 0.611 30.887 30.300 -0.040 0.000 1.111 85 R HN 0.832 nan 8.270 nan 0.000 0.452 86 Y N 1.376 121.505 120.300 -0.284 0.000 2.360 86 Y HA 0.452 5.002 4.550 -0.002 0.000 0.337 86 Y C -0.778 174.833 175.900 -0.483 0.000 1.039 86 Y CA -1.025 56.909 58.100 -0.276 0.000 1.109 86 Y CB 1.142 39.480 38.460 -0.202 0.000 1.201 86 Y HN 0.410 nan 8.280 nan 0.000 0.458 87 H N 5.491 124.325 119.070 -0.393 0.000 2.708 87 H HA 0.522 5.077 4.556 -0.001 0.000 0.320 87 H C -0.992 174.075 175.328 -0.434 0.000 0.991 87 H CA -0.568 55.157 56.048 -0.538 0.000 1.243 87 H CB 1.652 30.761 29.762 -1.089 0.000 1.446 87 H HN 0.663 nan 8.280 nan 0.000 0.502 88 I N 2.965 123.445 120.570 -0.149 0.000 2.474 88 I HA 0.168 4.337 4.170 -0.001 0.000 0.294 88 I C -0.035 176.023 176.117 -0.098 0.000 1.005 88 I CA -0.899 60.331 61.300 -0.118 0.000 1.113 88 I CB 1.506 39.520 38.000 0.023 0.000 1.289 88 I HN 0.272 nan 8.210 nan 0.000 0.436 89 F N 4.032 124.003 119.950 0.035 0.000 2.589 89 F HA -0.045 4.481 4.527 -0.001 0.000 0.352 89 F C 1.803 177.623 175.800 0.034 0.000 1.168 89 F CA 0.002 57.998 58.000 -0.008 0.000 1.353 89 F CB 0.238 39.250 39.000 0.019 0.000 1.116 89 F HN 0.584 nan 8.300 nan 0.000 0.608 90 N N 1.130 119.970 118.700 0.233 0.000 2.550 90 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 90 N C 0.471 176.056 175.510 0.126 0.000 1.110 90 N CA 1.121 54.257 53.050 0.143 0.000 0.912 90 N CB -0.667 37.884 38.487 0.106 0.000 0.968 90 N HN 0.652 nan 8.380 nan 0.000 0.448 91 D N -0.463 120.024 120.400 0.145 0.000 2.363 91 D HA 0.053 4.692 4.640 -0.001 0.000 0.214 91 D C -0.027 176.346 176.300 0.122 0.000 1.093 91 D CA -0.409 53.651 54.000 0.099 0.000 0.837 91 D CB 0.107 40.940 40.800 0.055 0.000 0.948 91 D HN 0.096 nan 8.370 nan 0.000 0.507 92 I N 1.412 122.095 120.570 0.188 0.000 2.312 92 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 92 I C 0.444 176.710 176.117 0.248 0.000 1.031 92 I CA -0.280 61.154 61.300 0.223 0.000 1.293 92 I CB 0.799 38.961 38.000 0.270 0.000 1.403 92 I HN -0.178 nan 8.210 nan 0.000 0.484 93 K N 3.057 123.567 120.400 0.183 0.000 2.439 93 K HA 0.712 5.031 4.320 -0.001 0.000 0.260 93 K C 0.464 177.146 176.600 0.137 0.000 1.032 93 K CA -0.047 56.309 56.287 0.116 0.000 0.882 93 K CB 1.634 34.147 32.500 0.023 0.000 1.420 93 K HN 0.691 nan 8.250 nan 0.000 0.455 94 G N 0.372 109.215 108.800 0.071 0.000 2.629 94 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.313 94 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.313 94 G C 1.000 175.980 174.900 0.134 0.000 1.217 94 G CA 1.749 46.897 45.100 0.080 0.000 0.994 94 G HN 0.659 nan 8.290 nan 0.000 0.549 95 T N -1.010 113.606 114.554 0.104 0.000 2.502 95 T HA -0.127 4.222 4.350 -0.001 0.000 0.258 95 T C 1.873 176.650 174.700 0.129 0.000 1.146 95 T CA 2.260 64.421 62.100 0.100 0.000 1.208 95 T CB -0.898 68.019 68.868 0.082 0.000 0.864 95 T HN 0.912 nan 8.240 nan 0.000 0.402 96 E N 0.283 120.570 120.200 0.146 0.000 2.217 96 E HA -0.355 3.994 4.350 -0.001 0.000 0.219 96 E C 1.944 178.612 176.600 0.114 0.000 1.070 96 E CA 2.134 58.642 56.400 0.181 0.000 0.889 96 E CB -0.474 29.343 29.700 0.194 0.000 0.768 96 E HN 0.709 nan 8.360 nan 0.000 0.465 97 Y N 0.666 120.986 120.300 0.035 0.000 2.097 97 Y HA -0.226 4.323 4.550 -0.002 0.000 0.282 97 Y C 2.528 178.394 175.900 -0.058 0.000 1.152 97 Y CA 2.213 60.313 58.100 -0.000 0.000 1.136 97 Y CB -0.386 38.083 38.460 0.014 0.000 0.975 97 Y HN -0.009 nan 8.280 nan 0.000 0.498 98 S N 0.130 115.881 115.700 0.085 0.000 2.428 98 S HA -0.156 4.313 4.470 -0.001 0.000 0.230 98 S C 1.572 176.066 174.600 -0.176 0.000 1.014 98 S CA 1.066 59.240 58.200 -0.043 0.000 0.957 98 S CB -0.303 62.958 63.200 0.101 0.000 0.784 98 S HN 0.570 nan 8.310 nan 0.000 0.499 99 D N 1.081 121.412 120.400 -0.114 0.000 2.117 99 D HA -0.065 4.574 4.640 -0.001 0.000 0.198 99 D C 2.011 178.093 176.300 -0.363 0.000 0.982 99 D CA 1.024 54.946 54.000 -0.130 0.000 0.828 99 D CB -0.064 40.763 40.800 0.045 0.000 0.967 99 D HN 0.199 nan 8.370 nan 0.000 0.464 100 V N 1.412 121.050 119.914 -0.460 0.000 2.307 100 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 100 V C 2.492 178.281 176.094 -0.509 0.000 1.045 100 V CA 1.608 63.563 62.300 -0.574 0.000 1.024 100 V CB -0.434 31.127 31.823 -0.436 0.000 0.651 100 V HN 0.212 nan 8.190 nan 0.000 0.449 101 E N 0.313 120.136 120.200 -0.629 0.000 2.058 101 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 101 E C 2.039 178.295 176.600 -0.573 0.000 0.997 101 E CA 1.569 57.502 56.400 -0.780 0.000 0.801 101 E CB -0.129 28.987 29.700 -0.973 0.000 0.746 101 E HN 0.596 nan 8.360 nan 0.000 0.450 102 N N -0.338 118.125 118.700 -0.395 0.000 2.270 102 N HA -0.075 4.664 4.740 -0.001 0.000 0.181 102 N C 1.710 177.100 175.510 -0.200 0.000 1.016 102 N CA 1.416 54.312 53.050 -0.256 0.000 0.870 102 N CB -0.100 38.286 38.487 -0.168 0.000 0.979 102 N HN 0.184 nan 8.380 nan 0.000 0.431 103 T N 1.731 116.148 114.554 -0.229 0.000 2.812 103 T HA 0.073 4.422 4.350 -0.001 0.000 0.264 103 T C 2.205 176.824 174.700 -0.134 0.000 1.042 103 T CA 0.409 62.408 62.100 -0.167 0.000 1.140 103 T CB -0.045 68.685 68.868 -0.230 0.000 0.870 103 T HN 0.105 nan 8.240 nan 0.000 0.445 104 L N 0.137 121.255 121.223 -0.174 0.000 2.046 104 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 104 L C 0.446 177.282 176.870 -0.056 0.000 1.077 104 L CA 0.643 55.429 54.840 -0.089 0.000 0.747 104 L CB -0.048 41.962 42.059 -0.082 0.000 0.896 104 L HN 0.294 nan 8.230 nan 0.000 0.432 105 c N -0.406 118.124 118.600 -0.117 0.000 2.801 105 c HA 0.357 4.926 4.570 -0.001 0.000 0.296 105 c C -2.332 171.697 174.090 -0.101 0.000 1.054 105 c CA -1.583 54.706 56.329 -0.066 0.000 1.442 105 c CB 0.694 43.204 42.510 -0.001 0.000 1.860 105 c HN 0.033 nan 8.230 nan 0.000 0.459 106 P HA 0.011 nan 4.420 nan 0.000 0.265 106 P C 0.928 178.201 177.300 -0.046 0.000 1.187 106 P CA 0.598 63.664 63.100 -0.057 0.000 0.766 106 P CB 0.690 32.372 31.700 -0.030 0.000 0.820 107 S N 0.427 116.097 115.700 -0.050 0.000 2.595 107 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 107 S C 1.261 175.853 174.600 -0.014 0.000 0.974 107 S CA 1.301 59.482 58.200 -0.032 0.000 0.942 107 S CB -1.242 61.938 63.200 -0.034 0.000 0.766 107 S HN 0.549 nan 8.310 nan 0.000 0.536 108 T N -0.940 113.607 114.554 -0.012 0.000 3.100 108 T HA 0.234 4.583 4.350 -0.001 0.000 0.253 108 T C 0.396 175.096 174.700 -0.000 0.000 1.118 108 T CA -0.344 61.753 62.100 -0.005 0.000 1.058 108 T CB -0.274 68.591 68.868 -0.005 0.000 0.953 108 T HN 0.341 nan 8.240 nan 0.000 0.515 109 N N 1.650 120.351 118.700 0.002 0.000 2.312 109 N HA 0.478 5.217 4.740 -0.001 0.000 0.296 109 N C -3.199 172.321 175.510 0.017 0.000 1.193 109 N CA -1.946 51.109 53.050 0.009 0.000 0.773 109 N CB 1.373 39.866 38.487 0.011 0.000 1.435 109 N HN -0.016 nan 8.380 nan 0.000 0.484 110 P HA 0.125 nan 4.420 nan 0.000 0.266 110 P C -0.345 176.986 177.300 0.052 0.000 1.195 110 P CA 0.253 63.370 63.100 0.028 0.000 0.768 110 P CB 0.534 32.242 31.700 0.014 0.000 0.838 111 R N 0.271 120.816 120.500 0.076 0.000 2.716 111 R HA 0.864 5.203 4.340 -0.001 0.000 0.271 111 R C -2.058 174.320 176.300 0.130 0.000 1.028 111 R CA -1.146 55.036 56.100 0.136 0.000 0.883 111 R CB 1.351 31.767 30.300 0.193 0.000 1.250 111 R HN 0.283 nan 8.270 nan 0.000 0.465 112 V N 0.275 120.234 119.914 0.075 0.000 2.969 112 V HA 0.754 4.873 4.120 -0.001 0.000 0.304 112 V C -1.166 174.562 176.094 -0.609 0.000 1.192 112 V CA -0.343 61.890 62.300 -0.111 0.000 0.962 112 V CB 2.120 33.913 31.823 -0.051 0.000 1.045 112 V HN 1.135 nan 8.190 nan 0.000 0.428 113 A N 4.901 127.268 122.820 -0.754 0.000 2.327 113 A HA 0.777 5.096 4.320 -0.001 0.000 0.283 113 A C -0.170 177.014 177.584 -0.667 0.000 1.127 113 A CA -0.371 50.971 52.037 -1.157 0.000 0.810 113 A CB 0.721 19.348 19.000 -0.623 0.000 1.066 113 A HN 0.845 nan 8.150 nan 0.000 0.492 114 K N 3.161 123.123 120.400 -0.730 0.000 2.756 114 K HA 0.363 4.682 4.320 -0.001 0.000 0.218 114 K C -2.972 173.406 176.600 -0.369 0.000 1.057 114 K CA -1.619 54.360 56.287 -0.514 0.000 1.056 114 K CB 1.068 33.209 32.500 -0.599 0.000 1.235 114 K HN 0.398 nan 8.250 nan 0.000 0.547 115 P HA -0.055 nan 4.420 nan 0.000 0.267 115 P C -0.532 176.710 177.300 -0.097 0.000 1.195 115 P CA 0.252 63.281 63.100 -0.118 0.000 0.773 115 P CB 0.544 32.208 31.700 -0.060 0.000 0.837 116 I N 2.838 123.323 120.570 -0.143 0.000 2.291 116 I HA 0.138 4.307 4.170 -0.001 0.000 0.290 116 I C 0.842 176.811 176.117 -0.247 0.000 1.050 116 I CA -0.228 60.902 61.300 -0.285 0.000 1.245 116 I CB 0.396 38.091 38.000 -0.507 0.000 1.405 116 I HN 0.205 nan 8.210 nan 0.000 0.478 117 N N 7.960 126.585 118.700 -0.125 0.000 2.878 117 N HA 0.100 4.839 4.740 -0.001 0.000 0.282 117 N C -0.994 174.664 175.510 0.246 0.000 1.284 117 N CA 0.233 53.326 53.050 0.072 0.000 1.053 117 N CB -0.231 38.338 38.487 0.137 0.000 1.382 117 N HN 0.571 nan 8.380 nan 0.000 0.529 118 Y N -2.812 117.609 120.300 0.202 0.000 2.814 118 Y HA 0.316 4.865 4.550 -0.001 0.000 0.348 118 Y C -0.754 175.301 175.900 0.259 0.000 1.245 118 Y CA -1.829 56.383 58.100 0.186 0.000 1.086 118 Y CB 0.186 38.744 38.460 0.164 0.000 1.373 118 Y HN -0.069 nan 8.280 nan 0.000 0.451 119 N N -0.545 118.326 118.700 0.286 0.000 2.448 119 N HA 0.543 5.282 4.740 -0.001 0.000 0.274 119 N C 0.502 175.827 175.510 -0.309 0.000 1.239 119 N CA -0.404 52.645 53.050 -0.002 0.000 0.982 119 N CB 1.167 39.623 38.487 -0.052 0.000 1.199 119 N HN 1.083 nan 8.380 nan 0.000 0.576 120 G N -0.980 107.208 108.800 -1.020 0.000 3.233 120 G HA2 0.193 4.152 3.960 -0.001 0.000 0.227 120 G HA3 0.193 4.152 3.960 -0.001 0.000 0.227 120 G C 0.107 174.724 174.900 -0.472 0.000 1.175 120 G CA -0.379 44.049 45.100 -1.119 0.000 0.781 120 G HN 0.404 nan 8.290 nan 0.000 0.542 121 L N -0.081 120.973 121.223 -0.281 0.000 2.439 121 L HA 0.150 4.489 4.340 -0.001 0.000 0.269 121 L C 1.493 178.320 176.870 -0.071 0.000 1.179 121 L CA -0.987 53.749 54.840 -0.173 0.000 0.828 121 L CB 0.473 42.484 42.059 -0.080 0.000 1.106 121 L HN 0.082 nan 8.230 nan 0.000 0.467 122 Y N 2.295 122.598 120.300 0.006 0.000 2.114 122 Y HA -0.165 4.385 4.550 -0.000 0.000 0.282 122 Y C -0.329 175.578 175.900 0.011 0.000 1.165 122 Y CA 1.643 59.754 58.100 0.019 0.000 1.148 122 Y CB -1.705 36.774 38.460 0.031 0.000 0.972 122 Y HN 0.578 nan 8.280 nan 0.000 0.504 123 P HA -0.104 nan 4.420 nan 0.000 0.218 123 P C 1.509 178.844 177.300 0.059 0.000 1.149 123 P CA 2.129 65.285 63.100 0.093 0.000 0.817 123 P CB -0.058 31.682 31.700 0.068 0.000 0.785 124 T N -0.269 114.317 114.554 0.053 0.000 2.737 124 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 124 T C 1.732 176.431 174.700 -0.001 0.000 1.038 124 T CA 1.053 63.171 62.100 0.031 0.000 1.144 124 T CB -0.919 67.989 68.868 0.067 0.000 0.866 124 T HN 0.056 nan 8.240 nan 0.000 0.434 125 L N 0.756 122.014 121.223 0.058 0.000 2.046 125 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 125 L C 2.703 179.593 176.870 0.033 0.000 1.077 125 L CA 1.487 56.364 54.840 0.063 0.000 0.747 125 L CB -0.683 41.469 42.059 0.156 0.000 0.896 125 L HN 0.334 nan 8.230 nan 0.000 0.432 126 E N 0.177 120.415 120.200 0.063 0.000 2.077 126 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 126 E C 1.898 178.500 176.600 0.003 0.000 0.989 126 E CA 1.523 57.947 56.400 0.039 0.000 0.800 126 E CB -0.181 29.546 29.700 0.045 0.000 0.746 126 E HN 0.412 nan 8.360 nan 0.000 0.452 127 N N 0.855 119.547 118.700 -0.012 0.000 2.084 127 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 127 N C 1.534 177.005 175.510 -0.065 0.000 1.030 127 N CA 1.282 54.313 53.050 -0.031 0.000 0.849 127 N CB 0.151 38.620 38.487 -0.030 0.000 1.012 127 N HN -0.092 nan 8.380 nan 0.000 0.423 128 K N 0.118 120.438 120.400 -0.133 0.000 2.148 128 K HA 0.061 4.381 4.320 -0.001 0.000 0.204 128 K C 1.635 178.185 176.600 -0.084 0.000 1.050 128 K CA 0.985 57.156 56.287 -0.193 0.000 0.942 128 K CB -0.455 31.746 32.500 -0.498 0.000 0.724 128 K HN 0.333 nan 8.250 nan 0.000 0.446 129 A N 0.222 123.018 122.820 -0.040 0.000 2.206 129 A HA 0.195 4.514 4.320 -0.001 0.000 0.211 129 A C 1.301 178.890 177.584 0.008 0.000 1.158 129 A CA 1.034 53.075 52.037 0.005 0.000 0.761 129 A CB -0.322 18.695 19.000 0.027 0.000 0.801 129 A HN 0.366 nan 8.150 nan 0.000 0.473 130 G N -1.063 107.734 108.800 -0.004 0.000 2.160 130 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.244 130 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.244 130 G C 0.224 175.128 174.900 0.006 0.000 1.022 130 G CA 0.671 45.772 45.100 0.001 0.000 0.741 130 G HN 1.808 nan 8.290 nan 0.000 0.508 131 V N -4.098 115.819 119.914 0.006 0.000 2.864 131 V HA 0.878 4.997 4.120 -0.001 0.000 0.314 131 V C 1.054 177.148 176.094 -0.000 0.000 1.073 131 V CA 0.292 62.595 62.300 0.005 0.000 0.956 131 V CB 1.595 33.426 31.823 0.014 0.000 1.023 131 V HN 0.131 nan 8.190 nan 0.000 0.435 132 T N 1.491 116.040 114.554 -0.007 0.000 2.985 132 T HA 0.111 4.460 4.350 -0.001 0.000 0.266 132 T C 0.738 175.431 174.700 -0.012 0.000 1.076 132 T CA 1.680 63.774 62.100 -0.010 0.000 1.135 132 T CB -0.056 68.802 68.868 -0.016 0.000 0.890 132 T HN 0.977 nan 8.240 nan 0.000 0.480 133 S N -0.031 115.659 115.700 -0.017 0.000 2.536 133 S HA 0.321 4.790 4.470 -0.001 0.000 0.271 133 S C 0.696 175.284 174.600 -0.021 0.000 1.134 133 S CA -1.010 57.174 58.200 -0.027 0.000 0.897 133 S CB 1.275 64.450 63.200 -0.041 0.000 1.094 133 S HN 0.351 nan 8.310 nan 0.000 0.473 134 R N 2.682 123.160 120.500 -0.038 0.000 2.328 134 R HA -0.043 4.296 4.340 -0.001 0.000 0.207 134 R C 0.902 177.199 176.300 -0.006 0.000 1.056 134 R CA 1.526 57.610 56.100 -0.027 0.000 1.016 134 R CB -0.863 29.389 30.300 -0.079 0.000 0.872 134 R HN 0.606 nan 8.270 nan 0.000 0.471 135 N N 1.248 119.940 118.700 -0.014 0.000 2.521 135 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 135 N C 0.712 176.264 175.510 0.070 0.000 1.146 135 N CA 0.701 53.770 53.050 0.030 0.000 0.893 135 N CB 0.106 38.583 38.487 -0.017 0.000 0.975 135 N HN 0.496 nan 8.380 nan 0.000 0.451 136 Q N -0.376 119.459 119.800 0.059 0.000 2.319 136 Q HA 0.256 4.595 4.340 -0.001 0.000 0.202 136 Q C -0.576 175.606 176.000 0.303 0.000 0.896 136 Q CA 0.017 55.866 55.803 0.076 0.000 0.942 136 Q CB 1.147 29.887 28.738 0.003 0.000 1.083 136 Q HN 0.135 nan 8.270 nan 0.000 0.510 137 V N 2.000 122.049 119.914 0.225 0.000 2.357 137 V HA 0.156 4.276 4.120 -0.001 0.000 0.284 137 V C -0.101 175.966 176.094 -0.046 0.000 1.018 137 V CA -0.629 61.727 62.300 0.094 0.000 0.841 137 V CB 1.448 33.285 31.823 0.023 0.000 0.991 137 V HN 0.199 nan 8.190 nan 0.000 0.437 138 Q N 3.712 123.354 119.800 -0.263 0.000 2.392 138 Q HA 0.477 4.817 4.340 -0.001 0.000 0.262 138 Q C -0.707 175.014 176.000 -0.464 0.000 1.003 138 Q CA -0.020 55.431 55.803 -0.586 0.000 0.888 138 Q CB 1.171 29.459 28.738 -0.750 0.000 1.260 138 Q HN 0.577 nan 8.270 nan 0.000 0.435 139 L N 0.296 121.097 121.223 -0.704 0.000 2.331 139 L HA 0.878 5.217 4.340 -0.001 0.000 0.268 139 L C 0.294 176.814 176.870 -0.584 0.000 1.015 139 L CA -0.753 53.683 54.840 -0.674 0.000 0.807 139 L CB 1.834 43.314 42.059 -0.964 0.000 1.293 139 L HN 0.833 nan 8.230 nan 0.000 0.451 140 G N -0.008 108.610 108.800 -0.303 0.000 2.352 140 G HA2 0.136 4.096 3.960 -0.001 0.000 0.305 140 G HA3 0.136 4.096 3.960 -0.001 0.000 0.305 140 G C -0.058 174.739 174.900 -0.172 0.000 1.537 140 G CA -0.832 44.178 45.100 -0.150 0.000 0.959 140 G HN 0.288 nan 8.290 nan 0.000 0.668 141 I N 0.182 120.595 120.570 -0.262 0.000 2.202 141 I HA -0.133 4.036 4.170 -0.001 0.000 0.242 141 I C 2.790 178.817 176.117 -0.150 0.000 1.091 141 I CA 2.026 63.168 61.300 -0.264 0.000 1.368 141 I CB -0.716 36.950 38.000 -0.557 0.000 1.058 141 I HN 0.732 nan 8.210 nan 0.000 0.410 142 Q N 1.051 120.761 119.800 -0.150 0.000 2.119 142 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 142 Q C 2.213 178.164 176.000 -0.081 0.000 0.972 142 Q CA 1.443 57.186 55.803 -0.100 0.000 0.847 142 Q CB -0.128 28.557 28.738 -0.088 0.000 0.903 142 Q HN 0.467 nan 8.270 nan 0.000 0.433 143 I N -0.218 120.295 120.570 -0.095 0.000 2.226 143 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 143 I C 2.018 178.111 176.117 -0.039 0.000 1.100 143 I CA 0.658 61.910 61.300 -0.082 0.000 1.374 143 I CB -0.255 37.670 38.000 -0.125 0.000 1.057 143 I HN 0.315 nan 8.210 nan 0.000 0.413 144 L N 0.192 121.398 121.223 -0.029 0.000 2.017 144 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 144 L C 2.675 179.569 176.870 0.040 0.000 1.073 144 L CA 2.176 57.044 54.840 0.046 0.000 0.745 144 L CB -0.764 41.337 42.059 0.070 0.000 0.894 144 L HN 0.213 nan 8.230 nan 0.000 0.432 145 S N -1.463 114.231 115.700 -0.010 0.000 2.370 145 S HA -0.200 4.269 4.470 -0.001 0.000 0.226 145 S C 2.103 176.671 174.600 -0.053 0.000 1.033 145 S CA 1.739 59.916 58.200 -0.039 0.000 1.011 145 S CB -0.449 62.716 63.200 -0.059 0.000 0.852 145 S HN 0.644 nan 8.310 nan 0.000 0.457 146 S N 1.268 116.939 115.700 -0.049 0.000 2.383 146 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 146 S C 1.520 176.079 174.600 -0.069 0.000 1.026 146 S CA 1.332 59.499 58.200 -0.055 0.000 0.981 146 S CB -0.593 62.579 63.200 -0.047 0.000 0.818 146 S HN 0.596 nan 8.310 nan 0.000 0.472 147 D N 1.418 121.790 120.400 -0.046 0.000 2.144 147 D HA 0.010 4.649 4.640 -0.001 0.000 0.200 147 D C 1.766 177.903 176.300 -0.272 0.000 0.978 147 D CA 0.649 54.607 54.000 -0.071 0.000 0.833 147 D CB -0.314 40.565 40.800 0.132 0.000 0.961 147 D HN 0.353 nan 8.370 nan 0.000 0.470 148 I N 0.730 121.151 120.570 -0.248 0.000 2.179 148 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 148 I C 2.488 178.440 176.117 -0.275 0.000 1.088 148 I CA 1.354 62.438 61.300 -0.361 0.000 1.357 148 I CB -0.464 37.421 38.000 -0.191 0.000 1.051 148 I HN 0.032 nan 8.210 nan 0.000 0.409 149 G N 0.774 109.473 108.800 -0.169 0.000 2.432 149 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 149 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 149 G C 1.702 176.529 174.900 -0.121 0.000 1.135 149 G CA 0.500 45.528 45.100 -0.119 0.000 0.767 149 G HN 0.350 nan 8.290 nan 0.000 0.550 150 K N -0.630 119.678 120.400 -0.154 0.000 2.366 150 K HA 0.227 4.547 4.320 -0.001 0.000 0.198 150 K C 1.896 178.376 176.600 -0.199 0.000 1.044 150 K CA 0.432 56.642 56.287 -0.128 0.000 0.973 150 K CB 0.109 32.543 32.500 -0.111 0.000 0.767 150 K HN 0.373 nan 8.250 nan 0.000 0.475 151 I N -1.085 119.262 120.570 -0.372 0.000 3.443 151 I HA -0.043 4.126 4.170 -0.001 0.000 0.277 151 I C 0.790 176.716 176.117 -0.319 0.000 1.169 151 I CA -0.172 60.766 61.300 -0.603 0.000 1.419 151 I CB 0.450 37.840 38.000 -1.018 0.000 1.331 151 I HN -0.148 nan 8.210 nan 0.000 0.458 152 S N 0.995 116.531 115.700 -0.274 0.000 2.544 152 S HA 0.193 4.662 4.470 -0.001 0.000 0.290 152 S C 1.178 175.795 174.600 0.030 0.000 1.276 152 S CA 0.883 59.021 58.200 -0.103 0.000 1.075 152 S CB 0.035 63.165 63.200 -0.117 0.000 0.849 152 S HN 0.717 nan 8.310 nan 0.000 0.494 153 G N 3.749 112.645 108.800 0.159 0.000 2.189 153 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.267 153 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.267 153 G C 0.011 175.130 174.900 0.364 0.000 0.975 153 G CA 0.298 45.570 45.100 0.288 0.000 0.644 153 G HN 0.717 nan 8.290 nan 0.000 0.537 154 Q N 0.108 120.059 119.800 0.252 0.000 2.274 154 Q HA 0.485 4.824 4.340 -0.001 0.000 0.256 154 Q C 1.513 177.632 176.000 0.199 0.000 0.927 154 Q CA 0.288 56.240 55.803 0.248 0.000 0.939 154 Q CB 1.329 30.197 28.738 0.217 0.000 1.201 154 Q HN 0.313 nan 8.270 nan 0.000 0.426 155 G N 1.945 110.885 108.800 0.234 0.000 2.471 155 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.219 155 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.219 155 G C 0.439 175.294 174.900 -0.074 0.000 1.125 155 G CA 0.531 45.682 45.100 0.086 0.000 0.775 155 G HN 0.559 nan 8.290 nan 0.000 0.548 156 S N -0.581 115.120 115.700 0.003 0.000 2.547 156 S HA 0.758 5.227 4.470 -0.001 0.000 0.281 156 S C -0.925 173.706 174.600 0.053 0.000 1.118 156 S CA -1.038 57.108 58.200 -0.089 0.000 0.947 156 S CB 1.937 65.116 63.200 -0.035 0.000 1.053 156 S HN 0.783 nan 8.310 nan 0.000 0.482 157 F N -1.555 118.395 119.950 -0.000 0.000 2.703 157 F HA 0.742 5.268 4.527 -0.002 0.000 0.308 157 F C -0.404 175.417 175.800 0.035 0.000 1.126 157 F CA -0.762 57.245 58.000 0.012 0.000 0.959 157 F CB 0.593 39.595 39.000 0.002 0.000 1.297 157 F HN 0.704 nan 8.300 nan 0.000 0.441 158 T N -1.951 112.768 114.554 0.276 0.000 2.849 158 T HA 0.331 4.680 4.350 -0.001 0.000 0.284 158 T C 0.549 175.430 174.700 0.302 0.000 1.004 158 T CA -0.242 61.971 62.100 0.188 0.000 1.021 158 T CB 1.442 70.386 68.868 0.127 0.000 1.013 158 T HN 0.818 nan 8.240 nan 0.000 0.527 159 E N 0.045 120.376 120.200 0.219 0.000 2.150 159 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 159 E C 2.078 178.796 176.600 0.197 0.000 0.985 159 E CA 0.863 57.430 56.400 0.278 0.000 0.814 159 E CB -0.043 29.777 29.700 0.199 0.000 0.752 159 E HN 0.746 nan 8.360 nan 0.000 0.466 160 K N 0.671 121.146 120.400 0.125 0.000 2.057 160 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 160 K C 2.077 178.748 176.600 0.118 0.000 1.049 160 K CA 1.640 57.978 56.287 0.085 0.000 0.931 160 K CB -0.021 32.515 32.500 0.060 0.000 0.714 160 K HN -0.046 nan 8.250 nan 0.000 0.440 161 T N 1.002 115.646 114.554 0.150 0.000 2.708 161 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 161 T C 1.649 176.433 174.700 0.140 0.000 1.037 161 T CA 1.695 63.871 62.100 0.127 0.000 1.146 161 T CB -0.167 68.780 68.868 0.131 0.000 0.865 161 T HN 0.452 nan 8.240 nan 0.000 0.435 162 E N 0.756 121.093 120.200 0.230 0.000 2.051 162 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 162 E C 2.377 179.167 176.600 0.316 0.000 0.991 162 E CA 1.004 57.560 56.400 0.258 0.000 0.799 162 E CB -0.207 29.777 29.700 0.472 0.000 0.748 162 E HN 0.457 nan 8.360 nan 0.000 0.449 163 A N 1.056 124.056 122.820 0.301 0.000 1.972 163 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 163 A C 2.011 179.683 177.584 0.145 0.000 1.169 163 A CA 1.438 53.620 52.037 0.243 0.000 0.635 163 A CB -0.279 18.765 19.000 0.073 0.000 0.810 163 A HN 0.142 nan 8.150 nan 0.000 0.446 164 K N -1.481 118.989 120.400 0.117 0.000 2.062 164 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 164 K C 1.762 178.395 176.600 0.054 0.000 1.051 164 K CA 1.400 57.730 56.287 0.071 0.000 0.941 164 K CB -0.326 32.210 32.500 0.060 0.000 0.719 164 K HN 0.524 nan 8.250 nan 0.000 0.440 165 F N 2.058 121.983 119.950 -0.042 0.000 2.126 165 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 165 F C 1.625 177.385 175.800 -0.066 0.000 1.096 165 F CA 1.344 59.282 58.000 -0.103 0.000 1.255 165 F CB -0.335 38.535 39.000 -0.218 0.000 0.997 165 F HN -0.109 nan 8.300 nan 0.000 0.479 166 L N -0.224 120.800 121.223 -0.332 0.000 2.093 166 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 166 L C 2.572 179.334 176.870 -0.179 0.000 1.085 166 L CA 1.084 55.723 54.840 -0.334 0.000 0.755 166 L CB -0.768 41.351 42.059 0.100 0.000 0.904 166 L HN 0.230 nan 8.230 nan 0.000 0.435 167 L N -1.026 120.171 121.223 -0.042 0.000 2.046 167 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 167 L C 2.472 179.322 176.870 -0.033 0.000 1.077 167 L CA 0.918 55.786 54.840 0.047 0.000 0.747 167 L CB -0.439 41.662 42.059 0.070 0.000 0.896 167 L HN 0.074 nan 8.230 nan 0.000 0.432 168 V N -0.273 119.562 119.914 -0.132 0.000 2.323 168 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 168 V C 2.684 178.679 176.094 -0.165 0.000 1.041 168 V CA 1.745 63.958 62.300 -0.145 0.000 1.025 168 V CB -0.784 30.962 31.823 -0.129 0.000 0.656 168 V HN 0.460 nan 8.190 nan 0.000 0.451 169 A N -0.189 122.419 122.820 -0.353 0.000 1.898 169 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 169 A C 2.183 179.692 177.584 -0.125 0.000 1.181 169 A CA 1.758 53.616 52.037 -0.298 0.000 0.620 169 A CB -0.541 18.052 19.000 -0.678 0.000 0.819 169 A HN 0.495 nan 8.150 nan 0.000 0.442 170 I N -0.599 119.902 120.570 -0.115 0.000 2.226 170 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 170 I C 2.763 178.902 176.117 0.036 0.000 1.100 170 I CA 1.556 62.843 61.300 -0.022 0.000 1.374 170 I CB -0.312 37.683 38.000 -0.008 0.000 1.057 170 I HN 0.441 nan 8.210 nan 0.000 0.413 171 Q N -0.163 119.678 119.800 0.068 0.000 2.187 171 Q HA -0.062 4.277 4.340 -0.001 0.000 0.199 171 Q C 2.143 178.195 176.000 0.087 0.000 0.957 171 Q CA 1.143 57.004 55.803 0.097 0.000 0.857 171 Q CB 0.022 28.808 28.738 0.080 0.000 0.929 171 Q HN 0.524 nan 8.270 nan 0.000 0.453 172 M N -0.601 119.042 119.600 0.071 0.000 2.558 172 M HA -0.020 4.459 4.480 -0.001 0.000 0.255 172 M C 1.204 177.626 176.300 0.203 0.000 1.113 172 M CA 0.482 55.872 55.300 0.150 0.000 1.097 172 M CB 0.566 33.231 32.600 0.109 0.000 1.426 172 M HN 0.025 nan 8.290 nan 0.000 0.488 173 V N 0.053 120.029 119.914 0.103 0.000 3.405 173 V HA 0.087 4.206 4.120 -0.001 0.000 0.211 173 V C -1.203 174.840 176.094 -0.085 0.000 1.151 173 V CA 0.150 62.476 62.300 0.044 0.000 1.323 173 V CB -1.289 30.616 31.823 0.136 0.000 1.357 173 V HN 0.063 nan 8.190 nan 0.000 0.506 174 P HA -0.136 nan 4.420 nan 0.000 0.217 174 P C 1.159 178.338 177.300 -0.203 0.000 1.150 174 P CA 1.432 64.425 63.100 -0.177 0.000 0.832 174 P CB 0.069 31.652 31.700 -0.195 0.000 0.787 175 E N 0.239 120.386 120.200 -0.088 0.000 2.106 175 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 175 E C 2.187 178.830 176.600 0.072 0.000 0.984 175 E CA 1.233 57.634 56.400 0.001 0.000 0.806 175 E CB -0.791 28.989 29.700 0.134 0.000 0.750 175 E HN 0.229 nan 8.360 nan 0.000 0.458 176 A N 1.450 124.301 122.820 0.052 0.000 1.969 176 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 176 A C 2.389 179.940 177.584 -0.055 0.000 1.169 176 A CA 1.669 53.749 52.037 0.072 0.000 0.635 176 A CB -0.368 18.714 19.000 0.136 0.000 0.810 176 A HN 0.253 nan 8.150 nan 0.000 0.445 177 A N -0.056 122.662 122.820 -0.171 0.000 1.898 177 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 177 A C 2.220 179.673 177.584 -0.218 0.000 1.181 177 A CA 1.340 53.239 52.037 -0.229 0.000 0.620 177 A CB -0.392 18.442 19.000 -0.277 0.000 0.819 177 A HN 0.534 nan 8.150 nan 0.000 0.442 178 R N -2.113 118.192 120.500 -0.325 0.000 2.115 178 R HA 0.016 4.355 4.340 -0.001 0.000 0.230 178 R C -0.647 175.285 176.300 -0.615 0.000 1.111 178 R CA 0.714 56.470 56.100 -0.573 0.000 0.976 178 R CB -0.096 29.518 30.300 -1.143 0.000 0.870 178 R HN 0.458 nan 8.270 nan 0.000 0.445 179 F N 0.148 120.083 119.950 -0.025 0.000 2.496 179 F HA 0.308 4.835 4.527 -0.000 0.000 0.341 179 F C 0.769 176.625 175.800 0.093 0.000 1.134 179 F CA -0.963 57.086 58.000 0.081 0.000 0.968 179 F CB 1.742 40.817 39.000 0.126 0.000 1.205 179 F HN -0.340 nan 8.300 nan 0.000 0.436 180 K N 1.620 122.166 120.400 0.244 0.000 2.160 180 K HA -0.256 4.063 4.320 -0.001 0.000 0.206 180 K C 1.595 178.321 176.600 0.209 0.000 1.047 180 K CA 1.579 57.969 56.287 0.171 0.000 0.930 180 K CB -0.140 32.445 32.500 0.141 0.000 0.720 180 K HN 0.679 nan 8.250 nan 0.000 0.450 181 Y N 1.475 121.890 120.300 0.192 0.000 2.181 181 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 181 Y C 1.768 177.738 175.900 0.117 0.000 1.146 181 Y CA 1.359 59.536 58.100 0.129 0.000 1.164 181 Y CB -0.034 38.494 38.460 0.113 0.000 0.982 181 Y HN -0.046 nan 8.280 nan 0.000 0.515 182 I N 0.060 120.770 120.570 0.233 0.000 2.233 182 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 182 I C 2.500 178.694 176.117 0.129 0.000 1.093 182 I CA 1.726 63.124 61.300 0.162 0.000 1.380 182 I CB -0.553 37.599 38.000 0.253 0.000 1.067 182 I HN 0.309 nan 8.210 nan 0.000 0.413 183 E N 1.536 121.836 120.200 0.167 0.000 2.097 183 E HA -0.281 4.068 4.350 -0.001 0.000 0.196 183 E C 1.837 178.539 176.600 0.170 0.000 1.000 183 E CA 1.706 58.251 56.400 0.242 0.000 0.804 183 E CB 0.008 29.785 29.700 0.128 0.000 0.740 183 E HN 0.433 nan 8.360 nan 0.000 0.454 184 N N 0.368 119.080 118.700 0.020 0.000 2.244 184 N HA -0.136 4.603 4.740 -0.001 0.000 0.183 184 N C 1.802 177.198 175.510 -0.190 0.000 1.016 184 N CA 0.845 53.849 53.050 -0.076 0.000 0.866 184 N CB -0.259 38.156 38.487 -0.121 0.000 0.980 184 N HN 0.258 nan 8.380 nan 0.000 0.430 185 Q N 0.493 120.118 119.800 -0.292 0.000 2.124 185 Q HA -0.036 4.303 4.340 -0.001 0.000 0.202 185 Q C 2.151 177.862 176.000 -0.481 0.000 0.977 185 Q CA 0.743 56.300 55.803 -0.411 0.000 0.850 185 Q CB -0.428 28.131 28.738 -0.299 0.000 0.901 185 Q HN 0.224 nan 8.270 nan 0.000 0.429 186 V N 1.317 121.137 119.914 -0.156 0.000 2.358 186 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 186 V C 2.214 178.291 176.094 -0.028 0.000 1.047 186 V CA 1.645 63.885 62.300 -0.100 0.000 1.035 186 V CB -0.364 31.378 31.823 -0.135 0.000 0.658 186 V HN 0.332 nan 8.190 nan 0.000 0.452 187 K N 0.490 120.925 120.400 0.058 0.000 2.097 187 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 187 K C 2.073 178.689 176.600 0.026 0.000 1.050 187 K CA 1.817 58.181 56.287 0.127 0.000 0.938 187 K CB -0.444 32.103 32.500 0.079 0.000 0.718 187 K HN 0.681 nan 8.250 nan 0.000 0.442 188 T N -1.297 113.197 114.554 -0.099 0.000 3.113 188 T HA 0.057 4.406 4.350 -0.001 0.000 0.256 188 T C 0.982 175.582 174.700 -0.167 0.000 1.131 188 T CA 0.381 62.404 62.100 -0.128 0.000 1.074 188 T CB 0.009 68.777 68.868 -0.166 0.000 0.944 188 T HN 0.016 nan 8.240 nan 0.000 0.516 189 N N -0.161 118.393 118.700 -0.243 0.000 2.433 189 N HA 0.260 4.999 4.740 -0.001 0.000 0.270 189 N C -0.074 175.387 175.510 -0.083 0.000 1.354 189 N CA -0.256 52.638 53.050 -0.260 0.000 0.889 189 N CB 0.244 38.308 38.487 -0.705 0.000 1.285 189 N HN 0.222 nan 8.380 nan 0.000 0.503 190 F N 2.011 121.882 119.950 -0.133 0.000 2.202 190 F HA -0.041 4.485 4.527 -0.002 0.000 0.301 190 F C 1.432 177.214 175.800 -0.030 0.000 1.082 190 F CA 1.324 59.278 58.000 -0.076 0.000 1.313 190 F CB 0.291 39.257 39.000 -0.057 0.000 1.024 190 F HN 0.049 nan 8.300 nan 0.000 0.495 191 N N 0.553 119.303 118.700 0.084 0.000 2.251 191 N HA 0.087 4.827 4.740 -0.001 0.000 0.217 191 N C -0.472 175.032 175.510 -0.010 0.000 1.124 191 N CA 0.090 53.159 53.050 0.031 0.000 0.843 191 N CB 0.260 38.791 38.487 0.074 0.000 1.024 191 N HN 0.423 nan 8.380 nan 0.000 0.501 192 R N -1.079 119.410 120.500 -0.017 0.000 2.764 192 R HA 0.428 4.767 4.340 -0.001 0.000 0.270 192 R C -1.656 174.663 176.300 0.031 0.000 1.014 192 R CA -0.772 55.326 56.100 -0.002 0.000 0.904 192 R CB 0.826 31.132 30.300 0.011 0.000 1.236 192 R HN -0.292 nan 8.270 nan 0.000 0.466 193 D N 1.396 121.785 120.400 -0.018 0.000 2.345 193 D HA 0.368 5.007 4.640 -0.001 0.000 0.247 193 D C -0.496 175.793 176.300 -0.019 0.000 1.108 193 D CA 0.372 54.317 54.000 -0.092 0.000 0.894 193 D CB 0.793 41.477 40.800 -0.194 0.000 1.203 193 D HN 0.408 nan 8.370 nan 0.000 0.430 194 F N -0.775 119.001 119.950 -0.290 0.000 2.619 194 F HA 0.580 5.106 4.527 -0.002 0.000 0.308 194 F C -1.575 174.045 175.800 -0.300 0.000 1.097 194 F CA -1.490 56.362 58.000 -0.246 0.000 0.953 194 F CB 0.588 39.523 39.000 -0.109 0.000 1.287 194 F HN 0.035 nan 8.300 nan 0.000 0.446 195 F N 3.024 122.994 119.950 0.032 0.000 2.385 195 F HA 0.535 5.062 4.527 0.001 0.000 0.336 195 F C -1.932 173.892 175.800 0.040 0.000 1.100 195 F CA -1.999 55.962 58.000 -0.064 0.000 1.116 195 F CB 1.021 40.014 39.000 -0.010 0.000 1.166 195 F HN 0.277 nan 8.300 nan 0.000 0.511 196 P HA 0.070 nan 4.420 nan 0.000 0.271 196 P C -0.978 176.426 177.300 0.173 0.000 1.220 196 P CA -0.392 62.809 63.100 0.168 0.000 0.768 196 P CB 0.701 32.427 31.700 0.043 0.000 0.848 197 N N 1.932 120.751 118.700 0.199 0.000 2.327 197 N HA -0.002 4.737 4.740 -0.001 0.000 0.257 197 N C 0.529 176.089 175.510 0.082 0.000 1.281 197 N CA -0.044 53.088 53.050 0.137 0.000 0.942 197 N CB -0.226 38.350 38.487 0.147 0.000 1.199 197 N HN 0.152 nan 8.380 nan 0.000 0.532 198 D N -1.036 119.390 120.400 0.044 0.000 2.178 198 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 198 D C 1.417 177.713 176.300 -0.007 0.000 0.980 198 D CA 1.224 55.229 54.000 0.009 0.000 0.842 198 D CB -0.126 40.675 40.800 0.000 0.000 0.948 198 D HN 0.735 nan 8.370 nan 0.000 0.472 199 K N 0.523 120.918 120.400 -0.008 0.000 2.097 199 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 199 K C 1.866 178.410 176.600 -0.094 0.000 1.050 199 K CA 0.648 56.874 56.287 -0.102 0.000 0.938 199 K CB 0.043 32.372 32.500 -0.285 0.000 0.718 199 K HN -0.103 nan 8.250 nan 0.000 0.442 200 V N 1.903 121.860 119.914 0.072 0.000 2.287 200 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 200 V C 2.298 178.357 176.094 -0.058 0.000 1.053 200 V CA 1.711 64.059 62.300 0.080 0.000 1.027 200 V CB -0.388 31.533 31.823 0.163 0.000 0.646 200 V HN 0.356 nan 8.190 nan 0.000 0.447 201 L N -0.309 120.881 121.223 -0.055 0.000 2.093 201 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 201 L C 2.574 179.389 176.870 -0.093 0.000 1.085 201 L CA 1.896 56.673 54.840 -0.105 0.000 0.755 201 L CB -0.657 41.343 42.059 -0.098 0.000 0.904 201 L HN 0.401 nan 8.230 nan 0.000 0.435 202 E N 0.925 121.078 120.200 -0.078 0.000 2.072 202 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 202 E C 2.282 178.825 176.600 -0.094 0.000 0.985 202 E CA 0.976 57.342 56.400 -0.056 0.000 0.801 202 E CB -0.120 29.563 29.700 -0.029 0.000 0.750 202 E HN 0.346 nan 8.360 nan 0.000 0.452 203 L N 0.430 121.510 121.223 -0.238 0.000 2.046 203 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 203 L C 2.429 179.062 176.870 -0.395 0.000 1.077 203 L CA 1.689 56.214 54.840 -0.524 0.000 0.747 203 L CB -0.475 40.903 42.059 -1.136 0.000 0.896 203 L HN 0.221 nan 8.230 nan 0.000 0.432 204 E N 0.168 120.232 120.200 -0.227 0.000 2.085 204 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 204 E C 1.934 178.684 176.600 0.250 0.000 0.994 204 E CA 1.436 57.901 56.400 0.108 0.000 0.801 204 E CB -0.084 29.672 29.700 0.093 0.000 0.743 204 E HN 0.529 nan 8.360 nan 0.000 0.453 205 E N 0.114 120.400 120.200 0.142 0.000 2.427 205 E HA -0.009 4.340 4.350 -0.001 0.000 0.196 205 E C 0.687 177.408 176.600 0.201 0.000 1.028 205 E CA 0.253 56.761 56.400 0.180 0.000 0.864 205 E CB 0.206 29.962 29.700 0.094 0.000 0.813 205 E HN 0.175 nan 8.360 nan 0.000 0.514 206 N N -0.662 118.170 118.700 0.220 0.000 2.299 206 N HA -0.012 4.727 4.740 -0.001 0.000 0.246 206 N C 0.309 176.027 175.510 0.348 0.000 1.254 206 N CA -0.146 53.034 53.050 0.216 0.000 0.879 206 N CB 0.273 38.828 38.487 0.113 0.000 1.214 206 N HN 0.214 nan 8.380 nan 0.000 0.510 207 W N 2.296 123.775 121.300 0.298 0.000 2.321 207 W HA -0.073 4.586 4.660 -0.002 0.000 0.306 207 W C 1.955 178.566 176.519 0.154 0.000 1.217 207 W CA 2.028 59.580 57.345 0.344 0.000 1.257 207 W CB -0.558 29.093 29.460 0.318 0.000 1.145 207 W HN 0.062 nan 8.180 nan 0.000 0.509 208 G N 0.147 109.010 108.800 0.105 0.000 2.404 208 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.215 208 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.215 208 G C 1.584 176.424 174.900 -0.099 0.000 1.174 208 G CA 1.195 46.210 45.100 -0.141 0.000 0.780 208 G HN 0.329 nan 8.290 nan 0.000 0.537 209 K N 0.011 120.411 120.400 0.001 0.000 2.063 209 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 209 K C 2.475 179.062 176.600 -0.023 0.000 1.048 209 K CA 1.088 57.369 56.287 -0.011 0.000 0.928 209 K CB -0.254 32.255 32.500 0.016 0.000 0.713 209 K HN 0.372 nan 8.250 nan 0.000 0.442 210 I N 0.518 121.101 120.570 0.021 0.000 2.252 210 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 210 I C 2.176 178.274 176.117 -0.032 0.000 1.102 210 I CA 1.042 62.358 61.300 0.027 0.000 1.385 210 I CB -0.124 37.980 38.000 0.172 0.000 1.064 210 I HN 0.132 nan 8.210 nan 0.000 0.414 211 S N 0.023 115.646 115.700 -0.128 0.000 2.368 211 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 211 S C 2.054 176.579 174.600 -0.125 0.000 1.029 211 S CA 1.823 59.904 58.200 -0.198 0.000 0.988 211 S CB -0.344 62.575 63.200 -0.469 0.000 0.838 211 S HN 0.445 nan 8.310 nan 0.000 0.462 212 T N 2.415 116.889 114.554 -0.134 0.000 2.777 212 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 212 T C 2.170 176.862 174.700 -0.012 0.000 1.040 212 T CA 1.186 63.233 62.100 -0.089 0.000 1.141 212 T CB -0.486 68.323 68.868 -0.099 0.000 0.868 212 T HN 0.453 nan 8.240 nan 0.000 0.444 213 A N 1.164 123.964 122.820 -0.032 0.000 1.877 213 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 213 A C 2.284 179.851 177.584 -0.027 0.000 1.186 213 A CA 1.287 53.303 52.037 -0.035 0.000 0.620 213 A CB -0.782 18.181 19.000 -0.063 0.000 0.822 213 A HN 0.517 nan 8.150 nan 0.000 0.443 214 I N -1.377 119.181 120.570 -0.020 0.000 2.202 214 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 214 I C 2.616 178.803 176.117 0.117 0.000 1.091 214 I CA 1.588 62.883 61.300 -0.008 0.000 1.368 214 I CB -0.551 37.460 38.000 0.017 0.000 1.058 214 I HN 0.542 nan 8.210 nan 0.000 0.410 215 H N 1.235 120.312 119.070 0.012 0.000 2.387 215 H HA -0.195 4.360 4.556 -0.002 0.000 0.299 215 H C 1.155 176.499 175.328 0.027 0.000 1.099 215 H CA 1.931 57.983 56.048 0.007 0.000 1.315 215 H CB 0.044 29.749 29.762 -0.094 0.000 1.380 215 H HN 0.306 nan 8.280 nan 0.000 0.513 216 D N 0.593 121.056 120.400 0.105 0.000 2.349 216 D HA 0.138 4.777 4.640 -0.001 0.000 0.215 216 D C 0.574 176.887 176.300 0.022 0.000 1.016 216 D CA 0.423 54.453 54.000 0.052 0.000 0.870 216 D CB -0.148 40.696 40.800 0.073 0.000 0.917 216 D HN 0.380 nan 8.370 nan 0.000 0.524 217 A N 0.957 123.804 122.820 0.044 0.000 2.520 217 A HA 0.098 4.417 4.320 -0.001 0.000 0.245 217 A C 0.400 178.060 177.584 0.126 0.000 1.072 217 A CA 0.254 52.306 52.037 0.024 0.000 0.761 217 A CB 0.198 19.102 19.000 -0.160 0.000 1.004 217 A HN -0.053 nan 8.150 nan 0.000 0.499 218 K N 2.031 122.468 120.400 0.063 0.000 2.265 218 K HA 0.216 4.535 4.320 -0.001 0.000 0.267 218 K C 0.132 176.783 176.600 0.084 0.000 0.994 218 K CA -0.471 55.860 56.287 0.073 0.000 0.860 218 K CB 0.891 33.405 32.500 0.024 0.000 1.099 218 K HN 0.832 nan 8.250 nan 0.000 0.448 219 N N 2.224 121.003 118.700 0.132 0.000 2.710 219 N HA -0.262 4.477 4.740 -0.001 0.000 0.249 219 N C 0.507 176.081 175.510 0.106 0.000 1.059 219 N CA 1.413 54.535 53.050 0.120 0.000 0.720 219 N CB -1.056 37.462 38.487 0.052 0.000 0.983 219 N HN 1.022 nan 8.380 nan 0.000 0.544 220 G N -2.717 106.154 108.800 0.119 0.000 2.205 220 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.261 220 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.261 220 G C 0.246 175.020 174.900 -0.210 0.000 0.980 220 G CA 0.605 45.589 45.100 -0.193 0.000 0.632 220 G HN 1.421 nan 8.290 nan 0.000 0.533 221 A N 0.872 123.629 122.820 -0.105 0.000 2.289 221 A HA 0.749 5.068 4.320 -0.001 0.000 0.298 221 A C 0.717 178.239 177.584 -0.102 0.000 1.208 221 A CA -0.460 51.521 52.037 -0.093 0.000 0.845 221 A CB 0.445 19.416 19.000 -0.047 0.000 1.125 221 A HN 0.729 nan 8.150 nan 0.000 0.517 222 L N 3.423 124.576 121.223 -0.118 0.000 2.467 222 L HA 0.099 4.439 4.340 -0.001 0.000 0.270 222 L C -1.201 175.629 176.870 -0.068 0.000 1.205 222 L CA -1.310 53.468 54.840 -0.104 0.000 0.828 222 L CB 0.375 42.363 42.059 -0.119 0.000 1.101 222 L HN 0.553 nan 8.230 nan 0.000 0.479 223 P HA -0.154 nan 4.420 nan 0.000 0.216 223 P C -0.613 176.664 177.300 -0.039 0.000 1.153 223 P CA 1.550 64.629 63.100 -0.035 0.000 0.858 223 P CB 0.170 31.854 31.700 -0.027 0.000 0.789 224 K N -3.794 116.576 120.400 -0.050 0.000 2.548 224 K HA 0.511 4.830 4.320 -0.001 0.000 0.282 224 K C -3.287 173.272 176.600 -0.068 0.000 1.006 224 K CA -2.338 53.919 56.287 -0.050 0.000 0.892 224 K CB 0.406 32.882 32.500 -0.041 0.000 1.499 224 K HN -0.388 nan 8.250 nan 0.000 0.433 225 P HA 0.001 nan 4.420 nan 0.000 0.265 225 P C -1.127 176.109 177.300 -0.107 0.000 1.193 225 P CA -0.362 62.684 63.100 -0.090 0.000 0.765 225 P CB 0.289 31.946 31.700 -0.072 0.000 0.823 226 L N 3.467 124.597 121.223 -0.156 0.000 2.276 226 L HA 0.281 4.620 4.340 -0.001 0.000 0.286 226 L C -0.199 176.541 176.870 -0.215 0.000 1.024 226 L CA -0.072 54.664 54.840 -0.173 0.000 0.826 226 L CB 0.425 42.360 42.059 -0.207 0.000 1.211 226 L HN 0.289 nan 8.230 nan 0.000 0.422 227 E N 6.309 126.424 120.200 -0.142 0.000 2.167 227 E HA 0.439 4.788 4.350 -0.001 0.000 0.284 227 E C -0.719 175.819 176.600 -0.103 0.000 1.016 227 E CA -0.250 56.078 56.400 -0.120 0.000 0.817 227 E CB 1.580 31.245 29.700 -0.058 0.000 1.080 227 E HN 0.626 nan 8.360 nan 0.000 0.397 228 L N 1.850 123.013 121.223 -0.100 0.000 2.539 228 L HA 0.562 4.901 4.340 -0.001 0.000 0.251 228 L C -0.316 176.635 176.870 0.135 0.000 1.382 228 L CA -1.024 53.813 54.840 -0.005 0.000 1.448 228 L CB 1.241 43.265 42.059 -0.058 0.000 1.824 228 L HN 0.263 nan 8.230 nan 0.000 0.544 229 K N 0.267 120.797 120.400 0.217 0.000 2.469 229 K HA 0.401 4.720 4.320 -0.001 0.000 0.254 229 K C -1.355 175.330 176.600 0.142 0.000 0.939 229 K CA -0.866 55.522 56.287 0.169 0.000 0.812 229 K CB 1.970 34.505 32.500 0.059 0.000 1.301 229 K HN 0.341 nan 8.250 nan 0.000 0.433 230 N N 0.378 119.090 118.700 0.021 0.000 2.379 230 N HA 0.097 4.836 4.740 -0.001 0.000 0.260 230 N C 0.908 176.347 175.510 -0.117 0.000 1.254 230 N CA 0.084 53.030 53.050 -0.173 0.000 0.958 230 N CB 1.010 39.389 38.487 -0.179 0.000 1.208 230 N HN 0.727 nan 8.380 nan 0.000 0.532 231 A N 0.504 123.246 122.820 -0.130 0.000 1.986 231 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 231 A C 1.139 178.723 177.584 -0.001 0.000 1.171 231 A CA 2.124 54.151 52.037 -0.017 0.000 0.640 231 A CB -0.523 18.503 19.000 0.044 0.000 0.811 231 A HN 0.789 nan 8.150 nan 0.000 0.451 232 D N -2.568 117.819 120.400 -0.022 0.000 2.328 232 D HA 0.313 4.953 4.640 -0.001 0.000 0.226 232 D C 1.125 177.420 176.300 -0.009 0.000 1.066 232 D CA 0.873 54.867 54.000 -0.010 0.000 0.861 232 D CB -0.540 40.251 40.800 -0.016 0.000 0.912 232 D HN 0.790 nan 8.370 nan 0.000 0.521 233 G N 0.105 108.900 108.800 -0.008 0.000 2.199 233 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 233 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 233 G C 0.567 175.472 174.900 0.008 0.000 0.982 233 G CA 0.468 45.568 45.100 -0.001 0.000 0.632 233 G HN 0.773 nan 8.290 nan 0.000 0.529 234 T N -1.190 113.367 114.554 0.006 0.000 2.860 234 T HA 0.505 4.854 4.350 -0.001 0.000 0.299 234 T C 0.428 175.160 174.700 0.053 0.000 1.045 234 T CA 0.315 62.427 62.100 0.019 0.000 1.071 234 T CB 1.852 70.725 68.868 0.009 0.000 0.985 234 T HN 0.493 nan 8.240 nan 0.000 0.537 235 K N 0.750 121.187 120.400 0.062 0.000 2.451 235 K HA 0.148 4.467 4.320 -0.001 0.000 0.280 235 K C -1.175 175.536 176.600 0.184 0.000 1.020 235 K CA -0.494 55.850 56.287 0.096 0.000 1.008 235 K CB 0.286 32.822 32.500 0.061 0.000 0.917 235 K HN 0.710 nan 8.250 nan 0.000 0.478 236 W N 7.048 128.326 121.300 -0.035 0.000 2.619 236 W HA 0.387 5.044 4.660 -0.004 0.000 0.327 236 W C -1.592 174.907 176.519 -0.032 0.000 1.027 236 W CA -1.097 56.225 57.345 -0.038 0.000 1.233 236 W CB 0.541 29.969 29.460 -0.055 0.000 1.370 236 W HN 0.368 nan 8.180 nan 0.000 0.453 237 I N 7.294 127.862 120.570 -0.002 0.000 2.321 237 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 237 I C -0.339 175.568 176.117 -0.350 0.000 0.998 237 I CA -1.099 60.089 61.300 -0.187 0.000 1.227 237 I CB 1.243 39.209 38.000 -0.056 0.000 1.368 237 I HN -0.017 nan 8.210 nan 0.000 0.466 238 V N 7.517 127.131 119.914 -0.501 0.000 2.398 238 V HA 0.313 4.432 4.120 -0.001 0.000 0.286 238 V C 0.670 176.615 176.094 -0.248 0.000 1.026 238 V CA -0.306 61.714 62.300 -0.466 0.000 0.868 238 V CB 1.825 33.236 31.823 -0.688 0.000 0.982 238 V HN 0.682 nan 8.190 nan 0.000 0.443 239 L N 3.492 124.620 121.223 -0.159 0.000 2.642 239 L HA 0.411 4.751 4.340 -0.001 0.000 0.233 239 L C 0.865 177.667 176.870 -0.114 0.000 1.077 239 L CA 0.225 54.996 54.840 -0.115 0.000 0.879 239 L CB 0.288 42.303 42.059 -0.073 0.000 1.151 239 L HN 0.503 nan 8.230 nan 0.000 0.495 240 R N -0.798 119.633 120.500 -0.115 0.000 2.750 240 R HA 0.365 4.704 4.340 -0.001 0.000 0.281 240 R C 0.830 177.036 176.300 -0.156 0.000 0.972 240 R CA -0.583 55.440 56.100 -0.127 0.000 0.912 240 R CB 2.699 32.949 30.300 -0.084 0.000 1.187 240 R HN -0.295 nan 8.270 nan 0.000 0.464 241 V N 1.265 121.030 119.914 -0.248 0.000 2.324 241 V HA -0.286 3.833 4.120 -0.001 0.000 0.250 241 V C 1.263 177.276 176.094 -0.134 0.000 1.060 241 V CA 1.985 64.116 62.300 -0.282 0.000 1.042 241 V CB -0.296 31.145 31.823 -0.636 0.000 0.650 241 V HN 0.731 nan 8.190 nan 0.000 0.450 242 D N -0.412 119.930 120.400 -0.096 0.000 2.309 242 D HA -0.129 4.510 4.640 -0.001 0.000 0.212 242 D C 2.145 178.470 176.300 0.041 0.000 0.968 242 D CA 0.808 54.802 54.000 -0.009 0.000 0.882 242 D CB -0.098 40.705 40.800 0.006 0.000 0.918 242 D HN 0.608 nan 8.370 nan 0.000 0.503 243 E N -0.507 119.716 120.200 0.039 0.000 2.285 243 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 243 E C 1.674 178.412 176.600 0.230 0.000 0.997 243 E CA 0.262 56.744 56.400 0.136 0.000 0.845 243 E CB 0.398 30.168 29.700 0.115 0.000 0.782 243 E HN 0.204 nan 8.360 nan 0.000 0.491 244 I N 0.166 120.806 120.570 0.115 0.000 4.139 244 I HA -0.006 4.164 4.170 -0.001 0.000 0.320 244 I C 1.855 178.073 176.117 0.169 0.000 1.290 244 I CA 0.410 61.809 61.300 0.165 0.000 1.253 244 I CB 0.277 38.272 38.000 -0.009 0.000 1.122 244 I HN -0.214 nan 8.210 nan 0.000 0.421 245 K N 1.624 122.087 120.400 0.105 0.000 2.089 245 K HA -0.158 4.161 4.320 -0.001 0.000 0.210 245 K C -0.782 175.901 176.600 0.139 0.000 1.048 245 K CA 2.189 58.540 56.287 0.107 0.000 0.926 245 K CB -1.107 31.437 32.500 0.073 0.000 0.714 245 K HN 0.239 nan 8.250 nan 0.000 0.448 246 P HA -0.135 nan 4.420 nan 0.000 0.219 246 P C 0.079 177.497 177.300 0.197 0.000 1.146 246 P CA 1.281 64.470 63.100 0.148 0.000 0.808 246 P CB 0.041 31.824 31.700 0.137 0.000 0.779 247 D N -1.648 118.907 120.400 0.258 0.000 2.354 247 D HA 0.035 4.674 4.640 -0.001 0.000 0.209 247 D C 0.342 176.888 176.300 0.410 0.000 1.015 247 D CA 0.494 54.707 54.000 0.355 0.000 0.867 247 D CB 0.340 41.355 40.800 0.359 0.000 0.933 247 D HN 0.051 nan 8.370 nan 0.000 0.520 248 V N 0.490 120.576 119.914 0.286 0.000 2.427 248 V HA 0.515 4.634 4.120 -0.001 0.000 0.286 248 V C 1.326 177.472 176.094 0.087 0.000 1.034 248 V CA -0.418 61.996 62.300 0.190 0.000 0.893 248 V CB 1.804 33.718 31.823 0.153 0.000 0.982 248 V HN 0.085 nan 8.190 nan 0.000 0.452 249 G N 4.219 113.018 108.800 -0.001 0.000 2.673 249 G HA2 0.359 4.318 3.960 -0.001 0.000 0.208 249 G HA3 0.359 4.318 3.960 -0.001 0.000 0.208 249 G C 0.079 174.965 174.900 -0.023 0.000 1.128 249 G CA 0.151 45.241 45.100 -0.016 0.000 0.805 249 G HN 0.457 nan 8.290 nan 0.000 0.526 250 L N 0.597 121.803 121.223 -0.028 0.000 2.482 250 L HA 0.475 4.814 4.340 -0.001 0.000 0.263 250 L C -1.037 175.946 176.870 0.189 0.000 0.957 250 L CA -0.733 54.143 54.840 0.059 0.000 0.836 250 L CB 2.748 44.839 42.059 0.052 0.000 1.324 250 L HN -0.100 nan 8.230 nan 0.000 0.406 251 L N 2.342 123.634 121.223 0.115 0.000 2.334 251 L HA 0.440 4.780 4.340 -0.001 0.000 0.277 251 L C 0.299 177.096 176.870 -0.122 0.000 1.075 251 L CA -0.510 54.323 54.840 -0.013 0.000 0.804 251 L CB 1.493 43.525 42.059 -0.045 0.000 1.174 251 L HN 0.558 nan 8.230 nan 0.000 0.438 252 K N 1.727 121.701 120.400 -0.710 0.000 2.319 252 K HA -0.004 4.315 4.320 -0.001 0.000 0.265 252 K C -0.581 175.805 176.600 -0.358 0.000 1.000 252 K CA -0.328 55.417 56.287 -0.903 0.000 0.943 252 K CB 0.484 32.033 32.500 -1.584 0.000 0.950 252 K HN 0.405 nan 8.250 nan 0.000 0.485 253 Y N 3.050 123.197 120.300 -0.255 0.000 2.620 253 Y HA 0.189 4.738 4.550 -0.001 0.000 0.330 253 Y C -0.984 174.777 175.900 -0.232 0.000 1.186 253 Y CA 0.101 58.097 58.100 -0.173 0.000 1.467 253 Y CB 0.560 38.959 38.460 -0.102 0.000 1.262 253 Y HN 0.162 nan 8.280 nan 0.000 0.550 254 V N 7.047 126.274 119.914 -1.145 0.000 2.525 254 V HA 0.174 4.293 4.120 -0.001 0.000 0.299 254 V C -0.348 174.937 176.094 -1.348 0.000 1.034 254 V CA -1.347 60.321 62.300 -1.054 0.000 0.863 254 V CB 1.604 32.856 31.823 -0.951 0.000 0.999 254 V HN 0.834 nan 8.190 nan 0.000 0.423 255 N N 2.874 121.035 118.700 -0.899 0.000 2.453 255 N HA 0.546 5.285 4.740 -0.001 0.000 0.253 255 N C 0.275 175.628 175.510 -0.262 0.000 1.252 255 N CA 1.967 54.751 53.050 -0.443 0.000 0.917 255 N CB 0.957 39.395 38.487 -0.082 0.000 1.117 255 N HN 1.277 nan 8.380 nan 0.000 0.442 256 G N 0.152 108.933 108.800 -0.030 0.000 2.707 256 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.686 256 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.686 256 G C -0.296 174.720 174.900 0.194 0.000 1.315 256 G CA -0.379 44.775 45.100 0.090 0.000 0.832 256 G HN 0.894 nan 8.290 nan 0.000 0.573 257 T N -2.268 112.336 114.554 0.083 0.000 2.788 257 T HA 0.711 5.060 4.350 -0.001 0.000 0.287 257 T C 0.978 175.571 174.700 -0.178 0.000 1.007 257 T CA 0.653 62.749 62.100 -0.005 0.000 1.005 257 T CB 1.132 69.978 68.868 -0.037 0.000 1.012 257 T HN 2.487 nan 8.240 nan 0.000 0.530 258 c N 0.354 118.794 118.600 -0.266 0.000 3.311 258 c HA 0.707 5.276 4.570 -0.001 0.000 0.325 258 c C -0.637 173.260 174.090 -0.321 0.000 1.352 258 c CA -1.202 54.867 56.329 -0.434 0.000 1.308 258 c CB 0.791 42.876 42.510 -0.707 0.000 1.619 258 c HN 1.012 nan 8.230 nan 0.000 0.469 259 Q N 1.513 121.076 119.800 -0.396 0.000 2.263 259 Q HA 0.337 4.676 4.340 -0.001 0.000 0.270 259 Q C 1.275 176.932 176.000 -0.572 0.000 1.104 259 Q CA 1.277 56.782 55.803 -0.498 0.000 0.909 259 Q CB 0.907 29.216 28.738 -0.715 0.000 1.214 259 Q HN 1.072 nan 8.270 nan 0.000 0.400 260 T N -0.021 114.329 114.554 -0.340 0.000 3.067 260 T HA 0.108 4.457 4.350 -0.001 0.000 0.261 260 T C 0.531 175.100 174.700 -0.218 0.000 1.110 260 T CA 0.909 62.865 62.100 -0.241 0.000 1.113 260 T CB 0.182 68.969 68.868 -0.135 0.000 0.917 260 T HN 0.476 nan 8.240 nan 0.000 0.499 261 T N 0.000 114.404 114.554 -0.249 0.000 3.816 261 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 261 T CA 0.000 62.015 62.100 -0.141 0.000 1.349 261 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658