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 3d3f_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTSLKDTVKL HNGVEMPWFG LGVFKVENGN EATESVKAAI KNGYRSIDTA DATA SEQUENCE AIYKNEEGVG IGIKESGVAR EELFITSKVW NEDQGYETTL AAFEKSLERL DATA SEQUENCE QLDYLDLYLI HWPGKDKYKD TWRALEKLYK DGKIRAIGVS NFQVHHLEEL DATA SEQUENCE LKDAEIKPMV NQVEFHPRLT QKELRDYCKG QGIQLEAWSP LMQGQLLDNE DATA SEQUENCE VLTQIAEKHN KSVAQVILRW DLQHGVVTIP KSIKEHRIIE NADIFDFELS DATA SEQUENCE QEDMDKIDAL NKDERVGPNP DELLF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.024 0.000 1.155 2 P CA 0.000 63.025 63.100 -0.126 0.000 0.800 2 P CB 0.000 31.619 31.700 -0.135 0.000 0.726 3 T N -2.813 111.666 114.554 -0.125 0.000 3.004 3 T HA 0.459 4.809 4.350 0.001 0.000 0.266 3 T C 0.420 174.857 174.700 -0.438 0.000 0.986 3 T CA 1.069 63.084 62.100 -0.142 0.000 0.902 3 T CB 0.013 68.827 68.868 -0.090 0.000 1.118 3 T HN 0.847 nan 8.240 nan 0.000 0.522 4 S N -0.714 114.488 115.700 -0.828 0.000 2.643 4 S HA 0.511 4.982 4.470 0.001 0.000 0.270 4 S C 0.422 174.319 174.600 -1.171 0.000 1.166 4 S CA -0.799 56.789 58.200 -1.019 0.000 0.815 4 S CB 0.624 63.571 63.200 -0.422 0.000 1.139 4 S HN 0.067 nan 8.310 nan 0.000 0.472 5 L N 1.016 121.781 121.223 -0.763 0.000 2.191 5 L HA 0.025 4.366 4.340 0.001 0.000 0.212 5 L C 2.435 179.219 176.870 -0.144 0.000 1.103 5 L CA 1.190 55.814 54.840 -0.360 0.000 0.769 5 L CB -0.327 41.615 42.059 -0.195 0.000 0.908 5 L HN 0.757 nan 8.230 nan 0.000 0.438 6 K N -0.552 119.764 120.400 -0.140 0.000 2.366 6 K HA -0.056 4.265 4.320 0.001 0.000 0.198 6 K C 0.139 176.738 176.600 -0.002 0.000 1.044 6 K CA 0.095 56.359 56.287 -0.039 0.000 0.973 6 K CB 0.038 32.511 32.500 -0.046 0.000 0.767 6 K HN 0.227 nan 8.250 nan 0.000 0.475 7 D N 1.235 121.625 120.400 -0.017 0.000 2.400 7 D HA 0.004 4.645 4.640 0.001 0.000 0.238 7 D C 0.099 176.529 176.300 0.216 0.000 1.157 7 D CA 0.682 54.740 54.000 0.096 0.000 0.889 7 D CB 1.000 41.849 40.800 0.081 0.000 1.199 7 D HN 0.144 nan 8.370 nan 0.000 0.436 8 T N -2.407 112.265 114.554 0.197 0.000 2.896 8 T HA 0.590 4.941 4.350 0.001 0.000 0.297 8 T C -0.750 173.798 174.700 -0.253 0.000 1.108 8 T CA -0.964 61.100 62.100 -0.061 0.000 1.004 8 T CB 1.415 70.239 68.868 -0.074 0.000 1.159 8 T HN 0.131 nan 8.240 nan 0.000 0.499 9 V N 1.089 120.558 119.914 -0.741 0.000 2.513 9 V HA 0.584 4.705 4.120 0.001 0.000 0.299 9 V C -0.185 175.698 176.094 -0.351 0.000 1.035 9 V CA -1.029 60.883 62.300 -0.647 0.000 0.889 9 V CB 1.549 32.596 31.823 -1.294 0.000 0.988 9 V HN 1.012 nan 8.190 nan 0.000 0.440 10 K N 6.531 126.823 120.400 -0.179 0.000 2.316 10 K HA 0.416 4.737 4.320 0.001 0.000 0.289 10 K C -0.391 176.142 176.600 -0.111 0.000 1.070 10 K CA -0.426 55.797 56.287 -0.106 0.000 0.928 10 K CB 0.439 32.916 32.500 -0.038 0.000 1.039 10 K HN 0.671 nan 8.250 nan 0.000 0.480 11 L N 4.281 125.435 121.223 -0.114 0.000 2.476 11 L HA 0.029 4.370 4.340 0.001 0.000 0.264 11 L C 2.148 178.973 176.870 -0.076 0.000 1.224 11 L CA -0.330 54.444 54.840 -0.111 0.000 0.821 11 L CB 0.378 42.358 42.059 -0.131 0.000 1.101 11 L HN 0.824 nan 8.230 nan 0.000 0.488 12 H N 1.333 120.387 119.070 -0.027 0.000 2.518 12 H HA -0.101 4.455 4.556 0.001 0.000 0.289 12 H C 0.949 176.281 175.328 0.007 0.000 1.051 12 H CA 1.343 57.381 56.048 -0.016 0.000 1.280 12 H CB -0.245 29.502 29.762 -0.025 0.000 1.380 12 H HN 0.755 nan 8.280 nan 0.000 0.566 13 N N 0.489 119.071 118.700 -0.196 0.000 2.314 13 N HA 0.060 4.801 4.740 0.001 0.000 0.200 13 N C 1.382 176.895 175.510 0.006 0.000 1.135 13 N CA 0.631 53.659 53.050 -0.035 0.000 0.835 13 N CB -0.079 38.389 38.487 -0.032 0.000 0.989 13 N HN 0.556 nan 8.380 nan 0.000 0.478 14 G N -0.659 108.138 108.800 -0.004 0.000 2.179 14 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 14 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 14 G C -0.093 174.814 174.900 0.012 0.000 0.977 14 G CA 0.324 45.428 45.100 0.008 0.000 0.641 14 G HN 0.337 nan 8.290 nan 0.000 0.533 15 V N 1.059 120.985 119.914 0.019 0.000 2.763 15 V HA 0.266 4.386 4.120 0.001 0.000 0.306 15 V C 0.704 176.829 176.094 0.051 0.000 1.059 15 V CA 0.622 62.963 62.300 0.068 0.000 1.138 15 V CB 1.273 33.174 31.823 0.130 0.000 0.940 15 V HN 0.417 nan 8.190 nan 0.000 0.489 16 E N 4.703 124.956 120.200 0.088 0.000 2.114 16 E HA 0.395 4.746 4.350 0.001 0.000 0.266 16 E C -0.473 176.097 176.600 -0.050 0.000 0.896 16 E CA -0.310 56.087 56.400 -0.004 0.000 0.750 16 E CB 1.670 31.372 29.700 0.004 0.000 1.121 16 E HN 0.600 nan 8.360 nan 0.000 0.413 17 M N 4.643 124.042 119.600 -0.335 0.000 2.149 17 M HA 0.382 4.863 4.480 0.001 0.000 0.342 17 M C -2.598 173.347 176.300 -0.593 0.000 1.068 17 M CA -2.124 52.677 55.300 -0.831 0.000 0.991 17 M CB 1.304 33.339 32.600 -0.942 0.000 1.596 17 M HN 0.076 nan 8.290 nan 0.000 0.439 18 P HA -0.049 nan 4.420 nan 0.000 0.261 18 P C -0.433 176.784 177.300 -0.137 0.000 1.183 18 P CA 0.456 63.458 63.100 -0.163 0.000 0.761 18 P CB 0.177 31.867 31.700 -0.016 0.000 0.785 19 W N 2.500 123.792 121.300 -0.014 0.000 2.321 19 W HA -0.115 4.545 4.660 0.001 0.000 0.285 19 W C 0.805 177.405 176.519 0.136 0.000 1.213 19 W CA 0.631 58.009 57.345 0.054 0.000 1.205 19 W CB -0.309 29.221 29.460 0.117 0.000 1.134 19 W HN 0.283 nan 8.180 nan 0.000 0.549 20 F N -0.256 119.820 119.950 0.210 0.000 2.529 20 F HA 0.640 5.168 4.527 0.001 0.000 0.320 20 F C 0.389 176.244 175.800 0.090 0.000 1.118 20 F CA -0.904 57.180 58.000 0.140 0.000 0.915 20 F CB 1.155 40.224 39.000 0.115 0.000 1.161 20 F HN -0.248 nan 8.300 nan 0.000 0.445 21 G N 4.123 112.813 108.800 -0.184 0.000 2.694 21 G HA2 0.528 4.489 3.960 0.001 0.000 0.290 21 G HA3 0.528 4.489 3.960 0.001 0.000 0.290 21 G C -2.405 172.631 174.900 0.228 0.000 1.386 21 G CA -0.956 44.216 45.100 0.120 0.000 0.872 21 G HN 0.636 nan 8.290 nan 0.000 0.475 22 L N 1.511 122.953 121.223 0.366 0.000 2.260 22 L HA 0.675 5.016 4.340 0.001 0.000 0.289 22 L C 0.797 177.757 176.870 0.151 0.000 1.057 22 L CA -0.198 54.770 54.840 0.214 0.000 0.811 22 L CB 0.690 42.771 42.059 0.037 0.000 1.184 22 L HN 0.615 nan 8.230 nan 0.000 0.429 23 G N 3.589 112.474 108.800 0.141 0.000 2.377 23 G HA2 0.462 4.423 3.960 0.001 0.000 0.299 23 G HA3 0.462 4.423 3.960 0.001 0.000 0.299 23 G C -0.162 174.840 174.900 0.169 0.000 1.150 23 G CA -0.427 44.780 45.100 0.179 0.000 0.847 23 G HN 0.499 nan 8.290 nan 0.000 0.501 24 V N 3.412 123.468 119.914 0.236 0.000 3.166 24 V HA 0.263 4.383 4.120 0.001 0.000 0.332 24 V C 0.411 176.525 176.094 0.034 0.000 1.434 24 V CA -0.722 61.676 62.300 0.164 0.000 1.121 24 V CB -0.961 30.962 31.823 0.168 0.000 1.062 24 V HN 0.698 nan 8.190 nan 0.000 0.489 25 F N 2.242 121.947 119.950 -0.408 0.000 2.623 25 F HA 0.086 4.613 4.527 0.001 0.000 0.383 25 F C 1.375 176.887 175.800 -0.480 0.000 1.077 25 F CA 0.635 58.019 58.000 -1.028 0.000 1.268 25 F CB 0.151 38.776 39.000 -0.626 0.000 1.053 25 F HN 0.241 nan 8.300 nan 0.000 0.571 26 K N 1.919 122.007 120.400 -0.521 0.000 3.281 26 K HA -0.169 4.152 4.320 0.001 0.000 0.295 26 K C -0.897 175.562 176.600 -0.234 0.000 1.233 26 K CA 0.321 56.337 56.287 -0.453 0.000 0.866 26 K CB -1.938 30.184 32.500 -0.629 0.000 1.265 26 K HN 0.311 nan 8.250 nan 0.000 0.482 27 V N 1.342 121.164 119.914 -0.153 0.000 2.472 27 V HA 0.153 4.274 4.120 0.001 0.000 0.290 27 V C 0.675 176.739 176.094 -0.050 0.000 1.037 27 V CA -0.563 61.690 62.300 -0.079 0.000 0.908 27 V CB 1.674 33.475 31.823 -0.036 0.000 0.985 27 V HN 0.122 nan 8.190 nan 0.000 0.454 28 E N 2.862 123.037 120.200 -0.041 0.000 2.338 28 E HA 0.125 4.475 4.350 0.001 0.000 0.272 28 E C -0.010 176.585 176.600 -0.009 0.000 1.029 28 E CA -0.309 56.075 56.400 -0.026 0.000 0.872 28 E CB 0.538 30.220 29.700 -0.030 0.000 1.015 28 E HN 0.598 nan 8.360 nan 0.000 0.417 29 N N 1.532 120.231 118.700 -0.002 0.000 2.344 29 N HA 0.021 4.762 4.740 0.001 0.000 0.236 29 N C 0.605 176.114 175.510 -0.002 0.000 1.279 29 N CA 1.508 54.560 53.050 0.004 0.000 0.882 29 N CB 0.425 38.914 38.487 0.004 0.000 1.110 29 N HN 0.680 nan 8.380 nan 0.000 0.436 30 G N 2.250 111.049 108.800 -0.000 0.000 2.566 30 G HA2 -0.423 3.538 3.960 0.001 0.000 0.280 30 G HA3 -0.423 3.538 3.960 0.001 0.000 0.280 30 G C 1.027 175.925 174.900 -0.004 0.000 1.225 30 G CA 0.709 45.807 45.100 -0.003 0.000 0.966 30 G HN 0.752 nan 8.290 nan 0.000 0.560 31 N N 0.100 118.797 118.700 -0.005 0.000 2.073 31 N HA -0.199 4.542 4.740 0.001 0.000 0.199 31 N C 2.166 177.673 175.510 -0.006 0.000 1.023 31 N CA 2.459 55.506 53.050 -0.005 0.000 0.880 31 N CB -0.190 38.294 38.487 -0.005 0.000 1.052 31 N HN 0.684 nan 8.380 nan 0.000 0.449 32 E N -0.278 119.917 120.200 -0.008 0.000 2.070 32 E HA -0.254 4.097 4.350 0.001 0.000 0.197 32 E C 1.866 178.460 176.600 -0.009 0.000 1.004 32 E CA 1.339 57.732 56.400 -0.011 0.000 0.805 32 E CB -0.121 29.569 29.700 -0.017 0.000 0.744 32 E HN 0.479 nan 8.360 nan 0.000 0.451 33 A N 0.146 122.964 122.820 -0.003 0.000 1.825 33 A HA -0.188 4.132 4.320 0.001 0.000 0.214 33 A C 2.417 180.002 177.584 0.001 0.000 1.206 33 A CA 2.204 54.244 52.037 0.005 0.000 0.609 33 A CB -1.292 17.718 19.000 0.017 0.000 0.851 33 A HN 0.356 nan 8.150 nan 0.000 0.445 34 T N 0.182 114.737 114.554 0.001 0.000 2.635 34 T HA -0.237 4.113 4.350 0.001 0.000 0.265 34 T C 1.820 176.517 174.700 -0.005 0.000 1.058 34 T CA 2.024 64.123 62.100 -0.002 0.000 1.162 34 T CB -0.410 68.457 68.868 -0.002 0.000 0.859 34 T HN 0.498 nan 8.240 nan 0.000 0.449 35 E N 0.549 120.746 120.200 -0.006 0.000 2.072 35 E HA 0.003 4.354 4.350 0.001 0.000 0.190 35 E C 2.683 179.272 176.600 -0.018 0.000 0.982 35 E CA 0.696 57.091 56.400 -0.008 0.000 0.803 35 E CB -0.639 29.058 29.700 -0.005 0.000 0.755 35 E HN 0.374 nan 8.360 nan 0.000 0.453 36 S N 0.515 116.201 115.700 -0.024 0.000 2.353 36 S HA -0.134 4.336 4.470 0.001 0.000 0.222 36 S C 2.207 176.767 174.600 -0.066 0.000 1.035 36 S CA 1.224 59.398 58.200 -0.044 0.000 1.025 36 S CB -0.282 62.897 63.200 -0.035 0.000 0.902 36 S HN 0.047 nan 8.310 nan 0.000 0.440 37 V N 2.792 122.682 119.914 -0.041 0.000 2.255 37 V HA -0.257 3.863 4.120 0.001 0.000 0.247 37 V C 2.302 178.374 176.094 -0.036 0.000 1.051 37 V CA 2.348 64.626 62.300 -0.036 0.000 1.018 37 V CB -0.683 31.138 31.823 -0.003 0.000 0.641 37 V HN 0.655 nan 8.190 nan 0.000 0.445 38 K N 1.103 121.492 120.400 -0.017 0.000 2.365 38 K HA 0.106 4.426 4.320 0.001 0.000 0.199 38 K C 1.920 178.517 176.600 -0.005 0.000 1.045 38 K CA 1.384 57.670 56.287 -0.003 0.000 0.962 38 K CB -0.400 32.103 32.500 0.005 0.000 0.759 38 K HN 0.335 nan 8.250 nan 0.000 0.469 39 A N 1.733 124.538 122.820 -0.026 0.000 1.897 39 A HA 0.082 4.402 4.320 0.001 0.000 0.215 39 A C 2.536 180.093 177.584 -0.044 0.000 1.181 39 A CA 1.411 53.435 52.037 -0.022 0.000 0.620 39 A CB -0.920 18.064 19.000 -0.026 0.000 0.821 39 A HN 0.434 nan 8.150 nan 0.000 0.443 40 A N 0.137 122.862 122.820 -0.158 0.000 1.865 40 A HA -0.124 4.197 4.320 0.001 0.000 0.217 40 A C 2.128 179.712 177.584 0.001 0.000 1.191 40 A CA 1.682 53.508 52.037 -0.353 0.000 0.623 40 A CB -0.668 17.901 19.000 -0.717 0.000 0.826 40 A HN 0.488 nan 8.150 nan 0.000 0.444 41 I N -0.338 120.252 120.570 0.033 0.000 2.252 41 I HA -0.250 3.921 4.170 0.001 0.000 0.245 41 I C 2.471 178.654 176.117 0.111 0.000 1.102 41 I CA 1.785 63.154 61.300 0.114 0.000 1.385 41 I CB -0.238 37.811 38.000 0.082 0.000 1.064 41 I HN 0.445 nan 8.210 nan 0.000 0.414 42 K N 1.256 121.700 120.400 0.074 0.000 2.218 42 K HA -0.175 4.146 4.320 0.001 0.000 0.205 42 K C 0.993 177.651 176.600 0.097 0.000 1.046 42 K CA 1.574 57.904 56.287 0.071 0.000 0.933 42 K CB -0.123 32.407 32.500 0.049 0.000 0.728 42 K HN 0.359 nan 8.250 nan 0.000 0.454 43 N N -0.150 118.635 118.700 0.141 0.000 2.451 43 N HA 0.073 4.814 4.740 0.001 0.000 0.264 43 N C -0.053 175.602 175.510 0.242 0.000 1.167 43 N CA 0.554 53.714 53.050 0.183 0.000 0.898 43 N CB 1.165 39.774 38.487 0.202 0.000 1.176 43 N HN 0.514 nan 8.380 nan 0.000 0.507 44 G N 0.444 109.363 108.800 0.199 0.000 2.225 44 G HA2 -0.311 3.650 3.960 0.001 0.000 0.254 44 G HA3 -0.311 3.650 3.960 0.001 0.000 0.254 44 G C -0.049 174.986 174.900 0.225 0.000 0.988 44 G CA -0.101 45.096 45.100 0.162 0.000 0.625 44 G HN 0.372 nan 8.290 nan 0.000 0.527 45 Y N 0.367 120.747 120.300 0.134 0.000 2.597 45 Y HA 0.485 5.036 4.550 0.001 0.000 0.336 45 Y C 1.776 177.764 175.900 0.147 0.000 1.216 45 Y CA 0.249 58.461 58.100 0.187 0.000 1.463 45 Y CB 0.566 39.154 38.460 0.213 0.000 1.303 45 Y HN 0.045 nan 8.280 nan 0.000 0.576 46 R N 0.383 121.070 120.500 0.311 0.000 2.538 46 R HA 0.142 4.483 4.340 0.001 0.000 0.372 46 R C -0.468 175.982 176.300 0.250 0.000 0.950 46 R CA -0.072 56.165 56.100 0.229 0.000 1.168 46 R CB 0.754 31.154 30.300 0.167 0.000 1.542 46 R HN 0.459 nan 8.270 nan 0.000 0.536 47 S N 1.009 116.879 115.700 0.283 0.000 2.557 47 S HA 0.699 5.170 4.470 0.001 0.000 0.291 47 S C -0.881 173.879 174.600 0.267 0.000 1.116 47 S CA -0.577 57.781 58.200 0.264 0.000 0.992 47 S CB 0.927 64.218 63.200 0.152 0.000 1.028 47 S HN 0.027 nan 8.310 nan 0.000 0.484 48 I N 3.535 124.239 120.570 0.223 0.000 2.533 48 I HA 0.427 4.597 4.170 0.001 0.000 0.290 48 I C -0.872 175.338 176.117 0.155 0.000 1.056 48 I CA -0.576 60.826 61.300 0.171 0.000 1.057 48 I CB 1.846 39.920 38.000 0.123 0.000 1.240 48 I HN 0.737 nan 8.210 nan 0.000 0.423 49 D N 3.378 123.863 120.400 0.142 0.000 2.408 49 D HA 0.559 5.200 4.640 0.001 0.000 0.243 49 D C -0.595 175.776 176.300 0.118 0.000 1.075 49 D CA 0.055 54.122 54.000 0.113 0.000 0.832 49 D CB 1.641 42.508 40.800 0.112 0.000 1.162 49 D HN 0.584 nan 8.370 nan 0.000 0.515 50 T N 1.532 116.100 114.554 0.023 0.000 2.831 50 T HA 0.871 5.222 4.350 0.001 0.000 0.287 50 T C -1.601 172.871 174.700 -0.379 0.000 1.070 50 T CA -0.423 61.652 62.100 -0.042 0.000 1.010 50 T CB 1.255 70.160 68.868 0.061 0.000 1.264 50 T HN 0.456 nan 8.240 nan 0.000 0.532 51 A N 0.084 122.493 122.820 -0.685 0.000 2.539 51 A HA 0.800 5.121 4.320 0.001 0.000 0.296 51 A C 1.061 178.478 177.584 -0.279 0.000 1.073 51 A CA 0.063 51.739 52.037 -0.602 0.000 0.700 51 A CB 0.759 19.180 19.000 -0.964 0.000 1.296 51 A HN 1.176 nan 8.150 nan 0.000 0.405 52 A N 0.559 123.323 122.820 -0.092 0.000 1.958 52 A HA -0.127 4.194 4.320 0.001 0.000 0.221 52 A C 1.593 179.145 177.584 -0.053 0.000 1.178 52 A CA 2.300 54.332 52.037 -0.008 0.000 0.642 52 A CB -0.372 18.680 19.000 0.087 0.000 0.816 52 A HN 0.885 nan 8.150 nan 0.000 0.453 53 I N -1.488 119.009 120.570 -0.121 0.000 3.226 53 I HA 0.006 4.176 4.170 0.001 0.000 0.277 53 I C 1.909 178.024 176.117 -0.003 0.000 1.243 53 I CA -0.122 61.010 61.300 -0.281 0.000 1.459 53 I CB -1.058 36.497 38.000 -0.742 0.000 1.093 53 I HN 0.508 nan 8.210 nan 0.000 0.453 54 Y N 0.952 121.213 120.300 -0.066 0.000 2.165 54 Y HA -0.286 4.265 4.550 0.001 0.000 0.286 54 Y C 1.363 177.258 175.900 -0.007 0.000 1.155 54 Y CA 0.363 58.479 58.100 0.027 0.000 1.164 54 Y CB 0.075 38.579 38.460 0.074 0.000 0.978 54 Y HN -0.042 nan 8.280 nan 0.000 0.513 55 K N 0.499 120.983 120.400 0.140 0.000 3.192 55 K HA -0.213 4.107 4.320 0.001 0.000 0.278 55 K C -0.528 176.109 176.600 0.061 0.000 1.164 55 K CA 0.970 57.292 56.287 0.057 0.000 0.816 55 K CB -2.318 30.190 32.500 0.013 0.000 1.256 55 K HN 0.824 nan 8.250 nan 0.000 0.497 56 N N -1.716 117.044 118.700 0.100 0.000 2.282 56 N HA 0.102 4.843 4.740 0.001 0.000 0.240 56 N C 0.692 176.235 175.510 0.055 0.000 1.182 56 N CA -0.474 52.616 53.050 0.067 0.000 0.874 56 N CB 0.480 39.012 38.487 0.074 0.000 1.126 56 N HN 0.200 nan 8.380 nan 0.000 0.516 57 E N 1.585 121.811 120.200 0.043 0.000 2.204 57 E HA -0.163 4.188 4.350 0.001 0.000 0.195 57 E C 1.185 177.783 176.600 -0.005 0.000 0.990 57 E CA 1.077 57.487 56.400 0.017 0.000 0.821 57 E CB 0.170 29.868 29.700 -0.004 0.000 0.750 57 E HN 0.593 nan 8.360 nan 0.000 0.477 58 E N -0.430 119.767 120.200 -0.005 0.000 2.112 58 E HA -0.073 4.277 4.350 0.001 0.000 0.190 58 E C 2.190 178.785 176.600 -0.009 0.000 0.979 58 E CA 0.910 57.301 56.400 -0.014 0.000 0.814 58 E CB -0.150 29.541 29.700 -0.014 0.000 0.762 58 E HN 0.200 nan 8.360 nan 0.000 0.460 59 G N 1.504 110.305 108.800 0.001 0.000 2.421 59 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 59 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 59 G C 1.750 176.653 174.900 0.005 0.000 1.143 59 G CA 0.400 45.501 45.100 0.002 0.000 0.784 59 G HN 0.099 nan 8.290 nan 0.000 0.541 60 V N 1.682 121.603 119.914 0.012 0.000 2.223 60 V HA -0.064 4.057 4.120 0.001 0.000 0.244 60 V C 3.194 179.286 176.094 -0.003 0.000 1.045 60 V CA 2.119 64.427 62.300 0.014 0.000 1.000 60 V CB -1.240 30.602 31.823 0.031 0.000 0.635 60 V HN 0.393 nan 8.190 nan 0.000 0.445 61 G N -0.072 108.718 108.800 -0.017 0.000 2.505 61 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 61 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 61 G C 1.566 176.450 174.900 -0.025 0.000 1.145 61 G CA 1.401 46.481 45.100 -0.033 0.000 0.761 61 G HN 0.497 nan 8.290 nan 0.000 0.571 62 I N 1.046 121.606 120.570 -0.018 0.000 2.226 62 I HA -0.107 4.064 4.170 0.001 0.000 0.245 62 I C 3.020 179.132 176.117 -0.008 0.000 1.100 62 I CA 1.116 62.408 61.300 -0.013 0.000 1.374 62 I CB -0.421 37.573 38.000 -0.010 0.000 1.057 62 I HN 0.279 nan 8.210 nan 0.000 0.413 63 G N 0.636 109.433 108.800 -0.004 0.000 2.464 63 G HA2 -0.103 3.857 3.960 0.001 0.000 0.217 63 G HA3 -0.103 3.857 3.960 0.001 0.000 0.217 63 G C 1.703 176.604 174.900 0.003 0.000 1.138 63 G CA 0.161 45.261 45.100 -0.000 0.000 0.793 63 G HN 0.262 nan 8.290 nan 0.000 0.539 64 I N 0.330 120.899 120.570 -0.001 0.000 2.163 64 I HA -0.175 3.996 4.170 0.001 0.000 0.243 64 I C 2.772 178.889 176.117 -0.000 0.000 1.085 64 I CA 1.304 62.604 61.300 -0.000 0.000 1.347 64 I CB -0.019 37.971 38.000 -0.016 0.000 1.044 64 I HN 0.100 nan 8.210 nan 0.000 0.408 65 K N 0.138 120.534 120.400 -0.008 0.000 2.155 65 K HA -0.114 4.206 4.320 0.001 0.000 0.203 65 K C 1.894 178.494 176.600 0.001 0.000 1.052 65 K CA 0.998 57.282 56.287 -0.006 0.000 0.948 65 K CB -0.057 32.435 32.500 -0.013 0.000 0.728 65 K HN 0.377 nan 8.250 nan 0.000 0.448 66 E N 0.674 120.875 120.200 0.002 0.000 2.216 66 E HA -0.101 4.250 4.350 0.001 0.000 0.192 66 E C 2.023 178.629 176.600 0.010 0.000 0.988 66 E CA 0.977 57.379 56.400 0.004 0.000 0.834 66 E CB 0.129 29.830 29.700 0.002 0.000 0.772 66 E HN 0.251 nan 8.360 nan 0.000 0.479 67 S N -0.369 115.339 115.700 0.013 0.000 2.419 67 S HA -0.090 4.381 4.470 0.001 0.000 0.233 67 S C 1.838 176.452 174.600 0.024 0.000 1.016 67 S CA 1.211 59.423 58.200 0.021 0.000 0.974 67 S CB -0.174 63.043 63.200 0.029 0.000 0.786 67 S HN 0.391 nan 8.310 nan 0.000 0.492 68 G N 0.147 108.959 108.800 0.020 0.000 2.199 68 G HA2 -0.267 3.694 3.960 0.001 0.000 0.254 68 G HA3 -0.267 3.694 3.960 0.001 0.000 0.254 68 G C 0.321 175.236 174.900 0.025 0.000 0.982 68 G CA 0.389 45.501 45.100 0.020 0.000 0.632 68 G HN 1.670 nan 8.290 nan 0.000 0.529 69 V N 0.598 120.531 119.914 0.032 0.000 2.686 69 V HA 0.779 4.899 4.120 0.001 0.000 0.295 69 V C 0.917 177.033 176.094 0.038 0.000 1.055 69 V CA 0.167 62.491 62.300 0.039 0.000 1.050 69 V CB 1.083 32.937 31.823 0.052 0.000 0.984 69 V HN 1.932 nan 8.190 nan 0.000 0.482 70 A N 4.856 127.701 122.820 0.041 0.000 2.548 70 A HA 0.238 4.558 4.320 0.001 0.000 0.247 70 A C 1.363 178.978 177.584 0.052 0.000 1.067 70 A CA 0.508 52.571 52.037 0.043 0.000 0.757 70 A CB -0.158 18.868 19.000 0.044 0.000 0.996 70 A HN 1.197 nan 8.150 nan 0.000 0.504 71 R N 1.902 122.430 120.500 0.046 0.000 2.189 71 R HA -0.252 4.089 4.340 0.001 0.000 0.252 71 R C 1.992 178.349 176.300 0.094 0.000 1.134 71 R CA 2.811 58.939 56.100 0.046 0.000 0.954 71 R CB -0.436 29.904 30.300 0.065 0.000 0.890 71 R HN 0.924 nan 8.270 nan 0.000 0.443 72 E N 0.098 120.371 120.200 0.121 0.000 2.347 72 E HA -0.173 4.177 4.350 0.001 0.000 0.196 72 E C 0.819 177.491 176.600 0.119 0.000 1.008 72 E CA 1.405 57.890 56.400 0.143 0.000 0.852 72 E CB -0.109 29.648 29.700 0.095 0.000 0.783 72 E HN 0.630 nan 8.360 nan 0.000 0.505 73 E N 0.347 120.607 120.200 0.100 0.000 2.479 73 E HA 0.224 4.575 4.350 0.001 0.000 0.193 73 E C 0.036 176.714 176.600 0.130 0.000 1.049 73 E CA -0.144 56.318 56.400 0.104 0.000 0.870 73 E CB 0.410 30.159 29.700 0.082 0.000 0.944 73 E HN 0.219 nan 8.360 nan 0.000 0.492 74 L N 0.317 121.616 121.223 0.126 0.000 2.330 74 L HA 0.449 4.790 4.340 0.001 0.000 0.271 74 L C -0.780 176.196 176.870 0.176 0.000 1.013 74 L CA -0.933 53.993 54.840 0.143 0.000 0.816 74 L CB 1.405 43.518 42.059 0.089 0.000 1.287 74 L HN -0.065 nan 8.230 nan 0.000 0.435 75 F N 3.724 123.712 119.950 0.062 0.000 2.434 75 F HA 0.527 5.055 4.527 0.001 0.000 0.355 75 F C -0.675 175.152 175.800 0.045 0.000 1.115 75 F CA -0.691 57.343 58.000 0.057 0.000 1.010 75 F CB 0.911 39.946 39.000 0.058 0.000 1.234 75 F HN 0.096 nan 8.300 nan 0.000 0.439 76 I N 4.553 125.114 120.570 -0.015 0.000 2.404 76 I HA 0.402 4.573 4.170 0.001 0.000 0.293 76 I C -0.152 175.970 176.117 0.008 0.000 0.992 76 I CA -0.523 60.786 61.300 0.015 0.000 1.149 76 I CB 1.455 39.405 38.000 -0.082 0.000 1.315 76 I HN 0.415 nan 8.210 nan 0.000 0.446 77 T N 4.268 118.881 114.554 0.099 0.000 2.841 77 T HA 0.594 4.945 4.350 0.001 0.000 0.283 77 T C -0.066 174.669 174.700 0.059 0.000 1.000 77 T CA -0.426 61.740 62.100 0.109 0.000 0.977 77 T CB 2.399 71.355 68.868 0.147 0.000 0.979 77 T HN 0.684 nan 8.240 nan 0.000 0.446 78 S N 1.652 117.415 115.700 0.105 0.000 2.851 78 S HA 0.783 5.254 4.470 0.001 0.000 0.313 78 S C -1.727 172.814 174.600 -0.098 0.000 1.163 78 S CA -0.832 57.390 58.200 0.037 0.000 0.850 78 S CB 1.181 64.453 63.200 0.119 0.000 1.245 78 S HN 0.617 nan 8.310 nan 0.000 0.558 79 K N 0.611 120.890 120.400 -0.202 0.000 2.527 79 K HA 0.504 4.825 4.320 0.001 0.000 0.260 79 K C -1.766 174.673 176.600 -0.269 0.000 0.937 79 K CA -0.737 55.296 56.287 -0.423 0.000 0.826 79 K CB 2.068 34.250 32.500 -0.530 0.000 1.359 79 K HN 0.375 nan 8.250 nan 0.000 0.434 80 V N 3.385 123.081 119.914 -0.363 0.000 2.406 80 V HA 0.260 4.380 4.120 0.001 0.000 0.272 80 V C -0.447 175.767 176.094 0.199 0.000 1.043 80 V CA -0.519 61.777 62.300 -0.007 0.000 0.915 80 V CB 0.413 32.234 31.823 -0.004 0.000 0.988 80 V HN 0.739 nan 8.190 nan 0.000 0.466 81 W N 6.477 127.807 121.300 0.051 0.000 2.184 81 W HA 0.165 4.825 4.660 0.000 0.000 0.338 81 W C 0.876 177.365 176.519 -0.050 0.000 1.257 81 W CA -0.683 56.671 57.345 0.015 0.000 1.243 81 W CB 0.994 30.440 29.460 -0.024 0.000 1.122 81 W HN 0.768 nan 8.180 nan 0.000 0.585 82 N N 1.907 119.871 118.700 -1.227 0.000 2.096 82 N HA -0.319 4.422 4.740 0.001 0.000 0.195 82 N C 1.520 176.497 175.510 -0.888 0.000 1.017 82 N CA 2.036 54.180 53.050 -1.511 0.000 0.870 82 N CB -0.505 36.359 38.487 -2.705 0.000 1.024 82 N HN 0.605 nan 8.380 nan 0.000 0.434 83 E N 0.356 120.145 120.200 -0.685 0.000 2.338 83 E HA -0.137 4.214 4.350 0.001 0.000 0.197 83 E C -0.262 176.337 176.600 -0.001 0.000 1.007 83 E CA 0.799 57.115 56.400 -0.140 0.000 0.849 83 E CB 0.143 29.976 29.700 0.222 0.000 0.774 83 E HN 0.283 nan 8.360 nan 0.000 0.506 84 D N 0.414 120.824 120.400 0.017 0.000 2.535 84 D HA 0.097 4.738 4.640 0.001 0.000 0.229 84 D C -0.205 176.153 176.300 0.097 0.000 1.238 84 D CA -0.065 53.991 54.000 0.092 0.000 0.824 84 D CB 0.469 41.361 40.800 0.152 0.000 1.045 84 D HN 0.183 nan 8.370 nan 0.000 0.500 85 Q N 0.341 120.189 119.800 0.080 0.000 2.417 85 Q HA 0.484 4.825 4.340 0.001 0.000 0.241 85 Q C 0.536 176.622 176.000 0.142 0.000 1.008 85 Q CA 0.078 55.965 55.803 0.141 0.000 0.901 85 Q CB 1.308 30.167 28.738 0.202 0.000 1.259 85 Q HN 0.214 nan 8.270 nan 0.000 0.489 86 G N -0.006 108.893 108.800 0.164 0.000 2.592 86 G HA2 -0.243 3.718 3.960 0.001 0.000 0.685 86 G HA3 -0.243 3.718 3.960 0.001 0.000 0.685 86 G C -0.693 174.315 174.900 0.180 0.000 1.278 86 G CA -0.382 44.818 45.100 0.166 0.000 0.822 86 G HN 0.721 nan 8.290 nan 0.000 0.652 87 Y N 0.873 121.221 120.300 0.079 0.000 2.097 87 Y HA -0.099 4.452 4.550 0.001 0.000 0.282 87 Y C 2.713 178.652 175.900 0.065 0.000 1.152 87 Y CA 2.984 61.125 58.100 0.067 0.000 1.136 87 Y CB 0.126 38.614 38.460 0.048 0.000 0.975 87 Y HN 0.740 nan 8.280 nan 0.000 0.498 88 E N -0.440 119.839 120.200 0.132 0.000 2.072 88 E HA -0.125 4.226 4.350 0.001 0.000 0.190 88 E C 2.212 178.825 176.600 0.021 0.000 0.982 88 E CA 2.045 58.481 56.400 0.061 0.000 0.803 88 E CB -0.486 29.294 29.700 0.133 0.000 0.755 88 E HN 0.607 nan 8.360 nan 0.000 0.453 89 T N -2.699 111.892 114.554 0.062 0.000 2.867 89 T HA -0.087 4.264 4.350 0.001 0.000 0.268 89 T C 1.980 176.730 174.700 0.084 0.000 1.057 89 T CA 1.559 63.703 62.100 0.073 0.000 1.136 89 T CB -0.772 68.149 68.868 0.088 0.000 0.874 89 T HN 0.009 nan 8.240 nan 0.000 0.466 90 T N 2.533 117.131 114.554 0.073 0.000 2.746 90 T HA 0.096 4.447 4.350 0.001 0.000 0.267 90 T C 1.908 176.667 174.700 0.098 0.000 1.039 90 T CA 1.152 63.319 62.100 0.113 0.000 1.142 90 T CB -0.544 68.382 68.868 0.097 0.000 0.866 90 T HN 0.296 nan 8.240 nan 0.000 0.444 91 L N 0.862 122.058 121.223 -0.045 0.000 1.989 91 L HA -0.166 4.175 4.340 0.001 0.000 0.211 91 L C 3.107 180.028 176.870 0.084 0.000 1.071 91 L CA 1.532 56.348 54.840 -0.041 0.000 0.749 91 L CB -0.849 41.117 42.059 -0.154 0.000 0.890 91 L HN 0.242 nan 8.230 nan 0.000 0.431 92 A N 0.047 122.899 122.820 0.055 0.000 1.865 92 A HA -0.247 4.074 4.320 0.001 0.000 0.217 92 A C 2.531 180.162 177.584 0.080 0.000 1.191 92 A CA 2.157 54.230 52.037 0.060 0.000 0.623 92 A CB -0.953 18.077 19.000 0.049 0.000 0.826 92 A HN 0.441 nan 8.150 nan 0.000 0.444 93 A N -1.331 121.562 122.820 0.121 0.000 1.908 93 A HA -0.080 4.241 4.320 0.001 0.000 0.218 93 A C 2.076 179.762 177.584 0.171 0.000 1.181 93 A CA 1.727 53.855 52.037 0.152 0.000 0.627 93 A CB -0.768 18.353 19.000 0.202 0.000 0.818 93 A HN 0.771 nan 8.150 nan 0.000 0.445 94 F N 1.112 121.091 119.950 0.049 0.000 2.095 94 F HA -0.192 4.336 4.527 0.001 0.000 0.298 94 F C 2.228 177.939 175.800 -0.148 0.000 1.104 94 F CA 2.212 60.121 58.000 -0.150 0.000 1.232 94 F CB -0.117 38.656 39.000 -0.379 0.000 0.987 94 F HN 0.227 nan 8.300 nan 0.000 0.475 95 E N 0.734 120.853 120.200 -0.135 0.000 2.160 95 E HA -0.225 4.125 4.350 0.001 0.000 0.195 95 E C 2.129 178.595 176.600 -0.222 0.000 0.991 95 E CA 1.299 57.564 56.400 -0.225 0.000 0.810 95 E CB -0.413 29.252 29.700 -0.059 0.000 0.742 95 E HN 0.516 nan 8.360 nan 0.000 0.466 96 K N 0.447 120.769 120.400 -0.130 0.000 2.026 96 K HA -0.049 4.271 4.320 0.001 0.000 0.208 96 K C 2.395 178.917 176.600 -0.130 0.000 1.048 96 K CA 1.332 57.563 56.287 -0.093 0.000 0.929 96 K CB -0.062 32.422 32.500 -0.026 0.000 0.713 96 K HN -0.072 nan 8.250 nan 0.000 0.439 97 S N 1.288 116.890 115.700 -0.163 0.000 2.383 97 S HA -0.111 4.360 4.470 0.001 0.000 0.229 97 S C 1.857 176.292 174.600 -0.276 0.000 1.030 97 S CA 1.037 59.131 58.200 -0.176 0.000 1.002 97 S CB -0.202 62.929 63.200 -0.115 0.000 0.829 97 S HN 0.196 nan 8.310 nan 0.000 0.467 98 L N 1.021 121.976 121.223 -0.447 0.000 2.027 98 L HA -0.118 4.222 4.340 0.001 0.000 0.206 98 L C 2.745 179.471 176.870 -0.240 0.000 1.074 98 L CA 1.400 55.990 54.840 -0.416 0.000 0.745 98 L CB -0.512 41.220 42.059 -0.545 0.000 0.898 98 L HN 0.384 nan 8.230 nan 0.000 0.433 99 E N 0.746 120.826 120.200 -0.200 0.000 2.058 99 E HA -0.269 4.082 4.350 0.001 0.000 0.194 99 E C 2.179 178.718 176.600 -0.101 0.000 0.997 99 E CA 1.762 58.085 56.400 -0.128 0.000 0.801 99 E CB 0.126 29.764 29.700 -0.104 0.000 0.746 99 E HN 0.510 nan 8.360 nan 0.000 0.450 100 R N -0.398 120.043 120.500 -0.099 0.000 2.254 100 R HA 0.100 4.440 4.340 0.001 0.000 0.195 100 R C 2.259 178.517 176.300 -0.070 0.000 0.957 100 R CA 0.277 56.335 56.100 -0.070 0.000 1.024 100 R CB -0.241 30.028 30.300 -0.051 0.000 0.952 100 R HN 0.138 nan 8.270 nan 0.000 0.484 101 L N 1.102 122.268 121.223 -0.097 0.000 2.395 101 L HA 0.014 4.354 4.340 0.001 0.000 0.218 101 L C 0.327 177.137 176.870 -0.100 0.000 1.130 101 L CA 0.721 55.503 54.840 -0.097 0.000 0.826 101 L CB -0.331 41.651 42.059 -0.128 0.000 0.941 101 L HN 0.305 nan 8.230 nan 0.000 0.451 102 Q N 0.116 119.853 119.800 -0.104 0.000 2.468 102 Q HA -0.191 4.150 4.340 0.001 0.000 0.289 102 Q C -0.699 175.230 176.000 -0.118 0.000 1.299 102 Q CA 0.348 56.094 55.803 -0.095 0.000 0.838 102 Q CB -1.878 26.820 28.738 -0.066 0.000 1.195 102 Q HN 0.438 nan 8.270 nan 0.000 0.456 103 L N -0.639 120.487 121.223 -0.162 0.000 2.322 103 L HA 0.375 4.716 4.340 0.001 0.000 0.269 103 L C 1.056 177.824 176.870 -0.170 0.000 1.012 103 L CA -0.839 53.872 54.840 -0.215 0.000 0.815 103 L CB 1.058 42.935 42.059 -0.302 0.000 1.295 103 L HN 0.044 nan 8.230 nan 0.000 0.438 104 D N -0.156 120.170 120.400 -0.123 0.000 2.327 104 D HA 0.055 4.696 4.640 0.001 0.000 0.205 104 D C -0.609 175.763 176.300 0.120 0.000 0.989 104 D CA 1.016 55.033 54.000 0.029 0.000 0.873 104 D CB 0.636 41.521 40.800 0.141 0.000 0.955 104 D HN 0.441 nan 8.370 nan 0.000 0.515 105 Y N -1.585 118.681 120.300 -0.056 0.000 2.609 105 Y HA 0.534 5.085 4.550 0.001 0.000 0.336 105 Y C -1.502 174.378 175.900 -0.034 0.000 1.129 105 Y CA -1.311 56.781 58.100 -0.013 0.000 1.040 105 Y CB 0.863 39.303 38.460 -0.033 0.000 1.310 105 Y HN -0.367 nan 8.280 nan 0.000 0.460 106 L N 2.179 123.455 121.223 0.089 0.000 2.334 106 L HA 0.376 4.717 4.340 0.001 0.000 0.275 106 L C -0.177 176.708 176.870 0.025 0.000 1.036 106 L CA -0.523 54.297 54.840 -0.034 0.000 0.807 106 L CB 1.840 43.961 42.059 0.104 0.000 1.231 106 L HN 0.861 nan 8.230 nan 0.000 0.438 107 D N 1.070 121.345 120.400 -0.207 0.000 2.123 107 D HA -0.007 4.634 4.640 0.001 0.000 0.200 107 D C -0.290 175.782 176.300 -0.379 0.000 0.976 107 D CA 1.166 54.880 54.000 -0.476 0.000 0.831 107 D CB 0.264 40.302 40.800 -1.270 0.000 0.974 107 D HN 0.043 nan 8.370 nan 0.000 0.469 108 L N -0.408 120.709 121.223 -0.177 0.000 2.436 108 L HA 0.423 4.764 4.340 0.001 0.000 0.268 108 L C -2.050 174.942 176.870 0.204 0.000 0.974 108 L CA -1.074 53.823 54.840 0.095 0.000 0.826 108 L CB 1.702 43.927 42.059 0.277 0.000 1.291 108 L HN -0.131 nan 8.230 nan 0.000 0.406 109 Y N 4.858 125.184 120.300 0.043 0.000 2.376 109 Y HA 0.754 5.305 4.550 0.002 0.000 0.340 109 Y C -1.332 174.588 175.900 0.033 0.000 0.965 109 Y CA -0.996 57.135 58.100 0.053 0.000 1.078 109 Y CB 1.618 40.118 38.460 0.068 0.000 1.193 109 Y HN 0.543 nan 8.280 nan 0.000 0.452 110 L N 6.114 127.158 121.223 -0.298 0.000 2.342 110 L HA 0.540 4.881 4.340 0.001 0.000 0.271 110 L C -0.521 176.165 176.870 -0.306 0.000 1.008 110 L CA -1.049 53.645 54.840 -0.244 0.000 0.818 110 L CB 2.168 44.085 42.059 -0.236 0.000 1.296 110 L HN 0.490 nan 8.230 nan 0.000 0.427 111 I N 1.609 122.107 120.570 -0.120 0.000 2.494 111 I HA -0.032 4.139 4.170 0.001 0.000 0.289 111 I C 1.277 177.403 176.117 0.015 0.000 1.106 111 I CA 0.062 61.370 61.300 0.014 0.000 1.369 111 I CB 0.413 38.522 38.000 0.180 0.000 1.410 111 I HN 0.751 nan 8.210 nan 0.000 0.523 112 H N 5.777 124.820 119.070 -0.046 0.000 2.289 112 H HA -0.128 4.429 4.556 0.002 0.000 0.296 112 H C -0.357 174.813 175.328 -0.262 0.000 1.091 112 H CA 1.920 57.899 56.048 -0.115 0.000 1.274 112 H CB 0.356 30.170 29.762 0.086 0.000 1.364 112 H HN 0.545 nan 8.280 nan 0.000 0.490 113 W N -1.759 119.706 121.300 0.275 0.000 3.127 113 W HA 0.233 4.894 4.660 0.003 0.000 0.330 113 W C -1.767 174.856 176.519 0.174 0.000 1.187 113 W CA -1.877 55.596 57.345 0.214 0.000 1.198 113 W CB 1.428 31.034 29.460 0.242 0.000 1.408 113 W HN -0.119 nan 8.180 nan 0.000 0.529 114 P HA -0.025 nan 4.420 nan 0.000 0.215 114 P C 1.056 178.077 177.300 -0.465 0.000 1.157 114 P CA 2.365 65.043 63.100 -0.703 0.000 0.859 114 P CB 0.703 31.253 31.700 -1.915 0.000 0.786 115 G N 0.842 109.228 108.800 -0.689 0.000 2.583 115 G HA2 -0.328 3.633 3.960 0.001 0.000 0.292 115 G HA3 -0.328 3.633 3.960 0.001 0.000 0.292 115 G C 0.858 175.429 174.900 -0.549 0.000 1.203 115 G CA 0.829 45.182 45.100 -1.244 0.000 0.987 115 G HN 0.322 nan 8.290 nan 0.000 0.554 116 K N -0.686 119.443 120.400 -0.450 0.000 2.399 116 K HA 0.266 4.586 4.320 0.001 0.000 0.196 116 K C 1.235 177.840 176.600 0.008 0.000 1.117 116 K CA 0.743 56.952 56.287 -0.131 0.000 0.965 116 K CB 0.611 33.035 32.500 -0.126 0.000 0.983 116 K HN 0.308 nan 8.250 nan 0.000 0.531 117 D N -0.687 119.716 120.400 0.006 0.000 2.218 117 D HA 0.098 4.739 4.640 0.001 0.000 0.307 117 D C 0.966 177.251 176.300 -0.025 0.000 1.086 117 D CA 0.476 54.473 54.000 -0.004 0.000 0.886 117 D CB 0.832 41.637 40.800 0.007 0.000 1.645 117 D HN -0.196 nan 8.370 nan 0.000 0.523 118 K N 0.232 120.678 120.400 0.076 0.000 2.374 118 K HA 0.112 4.433 4.320 0.001 0.000 0.202 118 K C 1.280 177.984 176.600 0.174 0.000 1.040 118 K CA -0.096 56.259 56.287 0.114 0.000 1.085 118 K CB 0.774 33.381 32.500 0.178 0.000 0.873 118 K HN 0.336 nan 8.250 nan 0.000 0.539 119 Y N -0.193 120.194 120.300 0.145 0.000 2.286 119 Y HA 0.105 4.656 4.550 0.001 0.000 0.293 119 Y C 1.814 177.879 175.900 0.275 0.000 1.124 119 Y CA 0.737 58.972 58.100 0.225 0.000 1.178 119 Y CB -0.293 38.290 38.460 0.206 0.000 1.010 119 Y HN -0.220 nan 8.280 nan 0.000 0.536 120 K N 0.410 120.708 120.400 -0.170 0.000 2.147 120 K HA -0.170 4.150 4.320 0.001 0.000 0.205 120 K C 1.025 177.740 176.600 0.192 0.000 1.049 120 K CA 1.870 58.152 56.287 -0.009 0.000 0.936 120 K CB -0.255 32.115 32.500 -0.218 0.000 0.722 120 K HN 0.707 nan 8.250 nan 0.000 0.446 121 D N -1.928 118.570 120.400 0.162 0.000 2.417 121 D HA -0.024 4.617 4.640 0.001 0.000 0.207 121 D C 1.324 177.810 176.300 0.310 0.000 1.075 121 D CA 0.331 54.469 54.000 0.229 0.000 0.851 121 D CB -0.081 40.806 40.800 0.146 0.000 0.976 121 D HN -0.163 nan 8.370 nan 0.000 0.505 122 T N -0.348 114.378 114.554 0.287 0.000 2.665 122 T HA -0.210 4.141 4.350 0.001 0.000 0.268 122 T C 1.293 176.185 174.700 0.319 0.000 1.035 122 T CA 1.310 63.581 62.100 0.287 0.000 1.151 122 T CB -0.609 68.452 68.868 0.322 0.000 0.862 122 T HN 0.420 nan 8.240 nan 0.000 0.438 123 W N 2.172 123.578 121.300 0.176 0.000 2.363 123 W HA -0.108 4.553 4.660 0.001 0.000 0.296 123 W C 2.323 178.921 176.519 0.132 0.000 1.212 123 W CA 0.865 58.291 57.345 0.136 0.000 1.260 123 W CB -0.230 29.320 29.460 0.150 0.000 1.131 123 W HN 0.202 nan 8.180 nan 0.000 0.530 124 R N 0.138 120.777 120.500 0.232 0.000 2.105 124 R HA -0.170 4.171 4.340 0.001 0.000 0.239 124 R C 2.439 178.846 176.300 0.177 0.000 1.135 124 R CA 1.697 57.906 56.100 0.182 0.000 0.967 124 R CB -0.656 29.807 30.300 0.271 0.000 0.861 124 R HN 0.142 nan 8.270 nan 0.000 0.442 125 A N 0.914 123.798 122.820 0.108 0.000 1.930 125 A HA -0.089 4.232 4.320 0.001 0.000 0.217 125 A C 2.125 179.555 177.584 -0.256 0.000 1.175 125 A CA 0.871 52.748 52.037 -0.267 0.000 0.627 125 A CB -0.372 18.413 19.000 -0.358 0.000 0.815 125 A HN 0.152 nan 8.150 nan 0.000 0.443 126 L N -0.585 120.490 121.223 -0.247 0.000 1.994 126 L HA -0.222 4.119 4.340 0.001 0.000 0.208 126 L C 2.606 179.210 176.870 -0.444 0.000 1.071 126 L CA 1.976 56.601 54.840 -0.359 0.000 0.745 126 L CB -1.009 40.777 42.059 -0.455 0.000 0.892 126 L HN 0.507 nan 8.230 nan 0.000 0.431 127 E N 0.136 119.979 120.200 -0.596 0.000 2.114 127 E HA -0.305 4.045 4.350 0.001 0.000 0.199 127 E C 2.164 178.678 176.600 -0.144 0.000 1.008 127 E CA 1.607 57.767 56.400 -0.399 0.000 0.810 127 E CB -0.113 29.355 29.700 -0.386 0.000 0.739 127 E HN 0.363 nan 8.360 nan 0.000 0.456 128 K N 1.230 121.555 120.400 -0.124 0.000 2.002 128 K HA -0.171 4.150 4.320 0.001 0.000 0.209 128 K C 2.225 178.749 176.600 -0.125 0.000 1.048 128 K CA 1.127 57.375 56.287 -0.064 0.000 0.930 128 K CB -0.197 32.307 32.500 0.007 0.000 0.714 128 K HN 0.082 nan 8.250 nan 0.000 0.438 129 L N 0.314 121.399 121.223 -0.230 0.000 2.081 129 L HA -0.226 4.115 4.340 0.001 0.000 0.212 129 L C 2.589 179.316 176.870 -0.239 0.000 1.080 129 L CA 1.611 56.256 54.840 -0.325 0.000 0.754 129 L CB -0.615 41.038 42.059 -0.677 0.000 0.893 129 L HN 0.308 nan 8.230 nan 0.000 0.433 130 Y N 0.860 120.980 120.300 -0.301 0.000 2.207 130 Y HA -0.281 4.270 4.550 0.001 0.000 0.287 130 Y C 2.441 178.250 175.900 -0.153 0.000 1.156 130 Y CA 1.637 59.605 58.100 -0.220 0.000 1.182 130 Y CB 0.058 38.379 38.460 -0.232 0.000 0.979 130 Y HN 0.056 nan 8.280 nan 0.000 0.521 131 K N -0.672 119.632 120.400 -0.160 0.000 2.262 131 K HA -0.062 4.259 4.320 0.001 0.000 0.200 131 K C 1.002 177.501 176.600 -0.168 0.000 1.049 131 K CA 0.919 57.103 56.287 -0.170 0.000 0.979 131 K CB 0.068 32.536 32.500 -0.054 0.000 0.773 131 K HN 0.278 nan 8.250 nan 0.000 0.474 132 D N 0.450 120.760 120.400 -0.149 0.000 2.371 132 D HA -0.020 4.621 4.640 0.001 0.000 0.221 132 D C 0.996 177.209 176.300 -0.145 0.000 0.986 132 D CA 0.775 54.702 54.000 -0.122 0.000 0.899 132 D CB 0.129 40.872 40.800 -0.094 0.000 0.902 132 D HN 0.380 nan 8.370 nan 0.000 0.530 133 G N 1.229 109.894 108.800 -0.224 0.000 2.176 133 G HA2 -0.367 3.593 3.960 0.001 0.000 0.252 133 G HA3 -0.367 3.593 3.960 0.001 0.000 0.252 133 G C 0.946 175.758 174.900 -0.148 0.000 1.024 133 G CA 0.393 45.345 45.100 -0.245 0.000 0.755 133 G HN 0.373 nan 8.290 nan 0.000 0.507 134 K N -0.828 119.517 120.400 -0.091 0.000 2.393 134 K HA 0.379 4.699 4.320 0.001 0.000 0.193 134 K C 0.737 177.420 176.600 0.137 0.000 1.026 134 K CA 0.561 56.888 56.287 0.067 0.000 1.064 134 K CB 0.566 33.139 32.500 0.121 0.000 0.833 134 K HN 0.562 nan 8.250 nan 0.000 0.521 135 I N 0.022 120.590 120.570 -0.003 0.000 2.534 135 I HA 0.267 4.438 4.170 0.001 0.000 0.288 135 I C 0.570 176.752 176.117 0.108 0.000 1.077 135 I CA -0.738 60.606 61.300 0.072 0.000 1.051 135 I CB 2.179 40.173 38.000 -0.011 0.000 1.234 135 I HN -0.169 nan 8.210 nan 0.000 0.425 136 R N 3.204 123.772 120.500 0.113 0.000 2.200 136 R HA 0.381 4.722 4.340 0.001 0.000 0.208 136 R C 0.349 176.808 176.300 0.265 0.000 1.033 136 R CA 0.474 56.632 56.100 0.096 0.000 1.000 136 R CB 0.335 30.642 30.300 0.011 0.000 0.906 136 R HN 0.739 nan 8.270 nan 0.000 0.462 137 A N 1.107 124.047 122.820 0.200 0.000 2.547 137 A HA 0.559 4.880 4.320 0.001 0.000 0.297 137 A C -0.906 176.704 177.584 0.044 0.000 1.056 137 A CA -0.865 51.235 52.037 0.105 0.000 0.688 137 A CB 1.243 20.315 19.000 0.120 0.000 1.282 137 A HN 0.238 nan 8.150 nan 0.000 0.400 138 I N -0.360 120.148 120.570 -0.104 0.000 2.646 138 I HA 1.001 5.172 4.170 0.001 0.000 0.299 138 I C 0.198 176.413 176.117 0.164 0.000 1.036 138 I CA -0.664 60.619 61.300 -0.028 0.000 1.074 138 I CB 2.233 40.053 38.000 -0.300 0.000 1.258 138 I HN 0.942 nan 8.210 nan 0.000 0.430 139 G N 3.256 112.204 108.800 0.247 0.000 2.664 139 G HA2 0.642 4.603 3.960 0.001 0.000 0.303 139 G HA3 0.642 4.603 3.960 0.001 0.000 0.303 139 G C -1.788 173.101 174.900 -0.018 0.000 1.243 139 G CA -0.507 44.672 45.100 0.132 0.000 0.826 139 G HN 0.622 nan 8.290 nan 0.000 0.498 140 V N -0.945 118.817 119.914 -0.253 0.000 3.216 140 V HA 0.834 4.955 4.120 0.001 0.000 0.302 140 V C -1.054 174.823 176.094 -0.361 0.000 1.286 140 V CA -0.315 61.666 62.300 -0.533 0.000 1.048 140 V CB 2.266 33.393 31.823 -1.161 0.000 1.081 140 V HN 1.236 nan 8.190 nan 0.000 0.442 141 S N 2.440 117.975 115.700 -0.275 0.000 2.572 141 S HA 0.509 4.980 4.470 0.001 0.000 0.274 141 S C -0.196 174.368 174.600 -0.060 0.000 1.150 141 S CA -0.230 57.885 58.200 -0.142 0.000 0.944 141 S CB 0.909 63.965 63.200 -0.241 0.000 1.071 141 S HN 0.934 nan 8.310 nan 0.000 0.479 142 N N 1.424 120.096 118.700 -0.046 0.000 2.741 142 N HA -0.159 4.582 4.740 0.001 0.000 0.251 142 N C -0.740 174.775 175.510 0.007 0.000 1.112 142 N CA 0.944 53.941 53.050 -0.088 0.000 0.750 142 N CB -1.743 36.377 38.487 -0.612 0.000 1.119 142 N HN 0.635 nan 8.380 nan 0.000 0.561 143 F N 1.082 120.877 119.950 -0.259 0.000 2.399 143 F HA 0.185 4.713 4.527 0.002 0.000 0.342 143 F C 1.520 177.240 175.800 -0.133 0.000 1.106 143 F CA -0.275 57.541 58.000 -0.305 0.000 1.196 143 F CB 0.754 39.575 39.000 -0.297 0.000 1.163 143 F HN -0.185 nan 8.300 nan 0.000 0.547 144 Q N 1.682 121.565 119.800 0.138 0.000 2.204 144 Q HA 0.217 4.557 4.340 0.001 0.000 0.254 144 Q C 1.218 177.077 176.000 -0.235 0.000 0.981 144 Q CA -0.499 55.281 55.803 -0.039 0.000 0.897 144 Q CB 1.789 30.448 28.738 -0.133 0.000 1.273 144 Q HN 0.544 nan 8.270 nan 0.000 0.464 145 V N 1.115 120.842 119.914 -0.312 0.000 2.277 145 V HA -0.371 3.750 4.120 0.001 0.000 0.253 145 V C 2.168 177.992 176.094 -0.451 0.000 1.067 145 V CA 2.813 64.774 62.300 -0.565 0.000 1.047 145 V CB -1.120 30.378 31.823 -0.541 0.000 0.649 145 V HN 0.896 nan 8.190 nan 0.000 0.447 146 H N -0.424 118.446 119.070 -0.334 0.000 2.326 146 H HA -0.169 4.387 4.556 0.001 0.000 0.301 146 H C 2.141 177.318 175.328 -0.251 0.000 1.081 146 H CA 2.009 57.876 56.048 -0.302 0.000 1.334 146 H CB -1.042 28.532 29.762 -0.314 0.000 1.385 146 H HN 0.578 nan 8.280 nan 0.000 0.504 147 H N 0.092 118.770 119.070 -0.653 0.000 2.466 147 H HA -0.118 4.439 4.556 0.001 0.000 0.297 147 H C 1.911 177.173 175.328 -0.110 0.000 1.113 147 H CA 1.617 57.367 56.048 -0.496 0.000 1.273 147 H CB -0.043 29.120 29.762 -0.998 0.000 1.371 147 H HN 0.328 nan 8.280 nan 0.000 0.528 148 L N -0.138 121.097 121.223 0.020 0.000 2.130 148 L HA -0.049 4.292 4.340 0.001 0.000 0.200 148 L C 2.271 179.184 176.870 0.072 0.000 1.075 148 L CA 0.692 55.576 54.840 0.074 0.000 0.768 148 L CB -0.225 41.867 42.059 0.053 0.000 0.933 148 L HN 0.221 nan 8.230 nan 0.000 0.451 149 E N 0.211 120.426 120.200 0.025 0.000 2.136 149 E HA -0.350 4.001 4.350 0.001 0.000 0.208 149 E C 1.946 178.593 176.600 0.079 0.000 1.035 149 E CA 2.000 58.444 56.400 0.073 0.000 0.838 149 E CB -0.127 29.593 29.700 0.033 0.000 0.748 149 E HN 0.328 nan 8.360 nan 0.000 0.459 150 E N 0.724 120.980 120.200 0.094 0.000 2.047 150 E HA -0.167 4.184 4.350 0.001 0.000 0.191 150 E C 1.881 178.576 176.600 0.158 0.000 0.987 150 E CA 0.620 57.102 56.400 0.138 0.000 0.799 150 E CB -0.225 29.602 29.700 0.210 0.000 0.752 150 E HN 0.159 nan 8.360 nan 0.000 0.449 151 L N 0.403 121.750 121.223 0.207 0.000 1.989 151 L HA -0.117 4.224 4.340 0.001 0.000 0.211 151 L C 2.201 179.089 176.870 0.029 0.000 1.071 151 L CA 1.724 56.639 54.840 0.124 0.000 0.749 151 L CB -0.671 41.398 42.059 0.017 0.000 0.890 151 L HN 0.281 nan 8.230 nan 0.000 0.431 152 L N -0.475 120.762 121.223 0.022 0.000 2.263 152 L HA -0.252 4.089 4.340 0.001 0.000 0.216 152 L C 2.410 179.312 176.870 0.052 0.000 1.111 152 L CA 1.168 56.027 54.840 0.032 0.000 0.773 152 L CB -0.743 41.341 42.059 0.041 0.000 0.906 152 L HN 0.370 nan 8.230 nan 0.000 0.439 153 K N -0.375 120.060 120.400 0.058 0.000 2.280 153 K HA -0.147 4.173 4.320 0.001 0.000 0.202 153 K C 0.541 177.174 176.600 0.054 0.000 1.047 153 K CA 1.215 57.532 56.287 0.050 0.000 0.942 153 K CB -0.014 32.513 32.500 0.044 0.000 0.739 153 K HN 0.281 nan 8.250 nan 0.000 0.457 154 D N -1.131 119.313 120.400 0.073 0.000 2.516 154 D HA 0.156 4.796 4.640 0.001 0.000 0.241 154 D C -0.681 175.703 176.300 0.141 0.000 1.246 154 D CA -0.134 53.918 54.000 0.087 0.000 0.808 154 D CB 0.721 41.566 40.800 0.076 0.000 1.147 154 D HN 0.140 nan 8.370 nan 0.000 0.527 155 A N 0.653 123.576 122.820 0.173 0.000 2.445 155 A HA 0.170 4.491 4.320 0.001 0.000 0.242 155 A C 1.114 178.828 177.584 0.216 0.000 1.075 155 A CA 0.199 52.415 52.037 0.298 0.000 0.777 155 A CB 0.493 19.675 19.000 0.303 0.000 1.013 155 A HN 0.127 nan 8.150 nan 0.000 0.493 156 E N 0.621 120.955 120.200 0.223 0.000 2.250 156 E HA 0.134 4.485 4.350 0.001 0.000 0.192 156 E C -0.313 176.381 176.600 0.157 0.000 0.986 156 E CA 0.612 57.098 56.400 0.143 0.000 0.849 156 E CB 0.137 29.895 29.700 0.096 0.000 0.797 156 E HN 0.705 nan 8.360 nan 0.000 0.482 157 I N 1.528 122.245 120.570 0.245 0.000 2.498 157 I HA 0.185 4.356 4.170 0.001 0.000 0.290 157 I C -0.271 176.096 176.117 0.417 0.000 1.032 157 I CA -0.934 60.510 61.300 0.240 0.000 1.073 157 I CB 1.962 40.004 38.000 0.071 0.000 1.251 157 I HN -0.158 nan 8.210 nan 0.000 0.426 158 K N 7.251 127.803 120.400 0.253 0.000 2.298 158 K HA 0.366 4.687 4.320 0.001 0.000 0.280 158 K C -2.505 174.265 176.600 0.283 0.000 1.032 158 K CA -1.223 55.151 56.287 0.145 0.000 0.958 158 K CB 0.971 33.417 32.500 -0.090 0.000 0.978 158 K HN 0.153 nan 8.250 nan 0.000 0.472 159 P HA -0.091 nan 4.420 nan 0.000 0.263 159 P C -0.066 177.329 177.300 0.159 0.000 1.175 159 P CA 0.645 63.748 63.100 0.005 0.000 0.761 159 P CB 0.380 31.871 31.700 -0.348 0.000 0.794 160 M N 1.045 120.713 119.600 0.113 0.000 2.534 160 M HA 0.097 4.578 4.480 0.001 0.000 0.263 160 M C 0.062 176.353 176.300 -0.015 0.000 1.152 160 M CA 0.702 56.011 55.300 0.016 0.000 1.145 160 M CB 0.387 32.851 32.600 -0.226 0.000 1.333 160 M HN 0.012 nan 8.290 nan 0.000 0.477 161 V N 0.928 120.823 119.914 -0.032 0.000 2.638 161 V HA 0.300 4.421 4.120 0.001 0.000 0.306 161 V C -1.072 174.960 176.094 -0.104 0.000 1.052 161 V CA -0.951 61.310 62.300 -0.064 0.000 0.885 161 V CB 2.018 33.815 31.823 -0.044 0.000 0.999 161 V HN 0.273 nan 8.190 nan 0.000 0.424 162 N N 3.537 122.172 118.700 -0.108 0.000 2.518 162 N HA 0.300 5.041 4.740 0.001 0.000 0.254 162 N C -0.741 174.715 175.510 -0.090 0.000 0.979 162 N CA -0.416 52.557 53.050 -0.128 0.000 0.930 162 N CB 1.397 39.821 38.487 -0.106 0.000 1.152 162 N HN 0.794 nan 8.380 nan 0.000 0.505 163 Q N 4.053 123.813 119.800 -0.067 0.000 2.349 163 Q HA 0.329 4.670 4.340 0.001 0.000 0.254 163 Q C -0.726 175.339 176.000 0.109 0.000 0.980 163 Q CA -0.576 55.239 55.803 0.020 0.000 0.924 163 Q CB 0.936 29.698 28.738 0.040 0.000 1.209 163 Q HN 0.514 nan 8.270 nan 0.000 0.445 164 V N 0.435 120.341 119.914 -0.012 0.000 3.141 164 V HA 0.564 4.685 4.120 0.001 0.000 0.312 164 V C -0.730 174.850 176.094 -0.857 0.000 1.157 164 V CA -1.168 61.003 62.300 -0.215 0.000 1.041 164 V CB 1.827 33.561 31.823 -0.148 0.000 1.071 164 V HN 0.817 nan 8.190 nan 0.000 0.441 165 E N 0.986 120.434 120.200 -1.253 0.000 2.316 165 E HA 0.486 4.837 4.350 0.001 0.000 0.275 165 E C -1.690 174.557 176.600 -0.589 0.000 1.029 165 E CA -0.405 55.079 56.400 -1.526 0.000 0.871 165 E CB 0.932 29.761 29.700 -1.451 0.000 1.022 165 E HN 0.719 nan 8.360 nan 0.000 0.418 166 F N 5.315 124.911 119.950 -0.589 0.000 2.651 166 F HA 0.327 4.855 4.527 0.001 0.000 0.329 166 F C -1.687 174.043 175.800 -0.116 0.000 1.186 166 F CA -0.338 57.435 58.000 -0.378 0.000 1.046 166 F CB 1.038 39.920 39.000 -0.195 0.000 1.296 166 F HN 0.742 nan 8.300 nan 0.000 0.497 167 H N 3.024 121.744 119.070 -0.583 0.000 2.969 167 H HA 0.361 4.918 4.556 0.001 0.000 0.304 167 H C -3.020 172.028 175.328 -0.467 0.000 1.400 167 H CA -1.971 53.833 56.048 -0.408 0.000 1.182 167 H CB 0.472 30.113 29.762 -0.201 0.000 1.865 167 H HN 0.086 nan 8.280 nan 0.000 0.512 168 P HA -0.162 nan 4.420 nan 0.000 0.218 168 P C 1.322 178.542 177.300 -0.133 0.000 1.146 168 P CA 1.212 64.014 63.100 -0.497 0.000 0.813 168 P CB 0.225 31.547 31.700 -0.630 0.000 0.778 169 R N -1.224 119.311 120.500 0.057 0.000 2.189 169 R HA 0.086 4.427 4.340 0.001 0.000 0.223 169 R C 0.852 177.201 176.300 0.081 0.000 1.092 169 R CA 0.494 56.656 56.100 0.104 0.000 0.989 169 R CB -0.934 29.438 30.300 0.120 0.000 0.876 169 R HN 0.255 nan 8.270 nan 0.000 0.457 170 L N 0.758 121.958 121.223 -0.037 0.000 2.489 170 L HA 0.174 4.514 4.340 0.001 0.000 0.257 170 L C 0.374 177.130 176.870 -0.189 0.000 1.215 170 L CA 0.025 54.754 54.840 -0.184 0.000 0.915 170 L CB 1.318 43.191 42.059 -0.310 0.000 1.146 170 L HN 0.011 nan 8.230 nan 0.000 0.494 171 T N -2.039 112.506 114.554 -0.017 0.000 3.122 171 T HA 0.116 4.467 4.350 0.001 0.000 0.250 171 T C 0.509 175.374 174.700 0.276 0.000 1.067 171 T CA -0.120 62.053 62.100 0.122 0.000 0.966 171 T CB -0.068 68.912 68.868 0.186 0.000 1.002 171 T HN 0.528 nan 8.240 nan 0.000 0.542 172 Q N 0.305 120.201 119.800 0.160 0.000 2.451 172 Q HA -0.218 4.123 4.340 0.001 0.000 0.305 172 Q C 0.818 176.853 176.000 0.058 0.000 1.345 172 Q CA 0.816 56.687 55.803 0.114 0.000 0.854 172 Q CB -1.471 27.357 28.738 0.151 0.000 1.162 172 Q HN 0.575 nan 8.270 nan 0.000 0.440 173 K N 1.095 121.525 120.400 0.051 0.000 1.973 173 K HA -0.113 4.208 4.320 0.001 0.000 0.212 173 K C 1.775 178.382 176.600 0.011 0.000 1.047 173 K CA 1.868 58.170 56.287 0.025 0.000 0.937 173 K CB 0.016 32.536 32.500 0.034 0.000 0.721 173 K HN 0.389 nan 8.250 nan 0.000 0.440 174 E N -0.089 120.123 120.200 0.021 0.000 2.048 174 E HA -0.257 4.093 4.350 0.001 0.000 0.202 174 E C 1.950 178.574 176.600 0.039 0.000 1.021 174 E CA 1.649 58.066 56.400 0.028 0.000 0.825 174 E CB -0.295 29.417 29.700 0.020 0.000 0.756 174 E HN 0.144 nan 8.360 nan 0.000 0.454 175 L N 1.503 122.737 121.223 0.017 0.000 2.043 175 L HA -0.233 4.108 4.340 0.001 0.000 0.212 175 L C 2.217 179.104 176.870 0.029 0.000 1.075 175 L CA 1.764 56.615 54.840 0.019 0.000 0.752 175 L CB -0.335 41.714 42.059 -0.017 0.000 0.891 175 L HN 0.027 nan 8.230 nan 0.000 0.432 176 R N -0.503 119.976 120.500 -0.036 0.000 2.083 176 R HA -0.183 4.158 4.340 0.001 0.000 0.237 176 R C 1.928 178.211 176.300 -0.029 0.000 1.137 176 R CA 1.629 57.682 56.100 -0.079 0.000 0.951 176 R CB -0.722 29.490 30.300 -0.146 0.000 0.851 176 R HN 0.467 nan 8.270 nan 0.000 0.434 177 D N -0.129 120.274 120.400 0.005 0.000 2.123 177 D HA -0.203 4.438 4.640 0.001 0.000 0.196 177 D C 1.669 177.986 176.300 0.027 0.000 0.992 177 D CA 1.233 55.242 54.000 0.014 0.000 0.833 177 D CB -0.398 40.422 40.800 0.032 0.000 0.954 177 D HN 0.256 nan 8.370 nan 0.000 0.455 178 Y N 0.891 121.165 120.300 -0.043 0.000 2.200 178 Y HA -0.217 4.334 4.550 0.002 0.000 0.290 178 Y C 2.417 178.287 175.900 -0.051 0.000 1.137 178 Y CA 1.292 59.368 58.100 -0.040 0.000 1.163 178 Y CB -0.285 38.154 38.460 -0.034 0.000 0.988 178 Y HN -0.015 nan 8.280 nan 0.000 0.518 179 C N 0.253 119.594 119.300 0.068 0.000 2.453 179 C HA -0.098 4.362 4.460 0.001 0.000 0.277 179 C C 2.606 177.534 174.990 -0.102 0.000 1.262 179 C CA 1.260 60.266 59.018 -0.020 0.000 1.718 179 C CB -0.981 26.765 27.740 0.010 0.000 2.031 179 C HN 0.540 nan 8.230 nan 0.000 0.480 180 K N 1.340 121.692 120.400 -0.081 0.000 2.015 180 K HA -0.159 4.162 4.320 0.001 0.000 0.216 180 K C 1.994 178.531 176.600 -0.105 0.000 1.052 180 K CA 2.268 58.510 56.287 -0.076 0.000 0.937 180 K CB -0.935 31.532 32.500 -0.056 0.000 0.719 180 K HN 0.438 nan 8.250 nan 0.000 0.446 181 G N -0.444 108.269 108.800 -0.145 0.000 2.432 181 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 181 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 181 G C 1.218 175.977 174.900 -0.235 0.000 1.135 181 G CA 0.542 45.535 45.100 -0.178 0.000 0.767 181 G HN 0.352 nan 8.290 nan 0.000 0.550 182 Q N -0.206 119.408 119.800 -0.311 0.000 2.360 182 Q HA 0.159 4.500 4.340 0.001 0.000 0.202 182 Q C 1.608 177.493 176.000 -0.192 0.000 0.915 182 Q CA 0.529 56.149 55.803 -0.305 0.000 0.943 182 Q CB 0.525 28.996 28.738 -0.446 0.000 1.064 182 Q HN 0.516 nan 8.270 nan 0.000 0.511 183 G N 1.920 110.641 108.800 -0.132 0.000 2.176 183 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 183 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 183 G C 0.059 174.955 174.900 -0.007 0.000 1.024 183 G CA 0.063 45.123 45.100 -0.066 0.000 0.755 183 G HN 0.334 nan 8.290 nan 0.000 0.507 184 I N 0.220 120.767 120.570 -0.040 0.000 2.339 184 I HA 0.294 4.464 4.170 0.001 0.000 0.290 184 I C 0.442 176.534 176.117 -0.042 0.000 0.994 184 I CA -0.976 60.317 61.300 -0.012 0.000 1.191 184 I CB 1.652 39.636 38.000 -0.026 0.000 1.343 184 I HN 0.067 nan 8.210 nan 0.000 0.458 185 Q N 6.121 125.889 119.800 -0.054 0.000 2.307 185 Q HA 0.276 4.617 4.340 0.001 0.000 0.261 185 Q C -0.959 174.975 176.000 -0.110 0.000 1.051 185 Q CA -0.094 55.650 55.803 -0.099 0.000 0.911 185 Q CB 0.841 29.489 28.738 -0.151 0.000 1.227 185 Q HN 0.551 nan 8.270 nan 0.000 0.418 186 L N 3.628 124.778 121.223 -0.122 0.000 2.456 186 L HA 0.220 4.561 4.340 0.001 0.000 0.272 186 L C -0.002 176.781 176.870 -0.146 0.000 1.189 186 L CA 0.732 55.475 54.840 -0.161 0.000 0.846 186 L CB 0.621 42.525 42.059 -0.259 0.000 1.111 186 L HN 0.741 nan 8.230 nan 0.000 0.475 187 E N 2.962 123.088 120.200 -0.124 0.000 2.292 187 E HA 0.602 4.953 4.350 0.001 0.000 0.272 187 E C -1.589 174.997 176.600 -0.023 0.000 0.881 187 E CA -1.025 55.342 56.400 -0.056 0.000 0.754 187 E CB 1.678 31.360 29.700 -0.030 0.000 1.201 187 E HN 0.661 nan 8.360 nan 0.000 0.425 188 A N 5.720 128.575 122.820 0.058 0.000 2.269 188 A HA 0.379 4.699 4.320 0.001 0.000 0.302 188 A C -0.464 177.253 177.584 0.222 0.000 1.266 188 A CA -0.744 51.387 52.037 0.157 0.000 0.894 188 A CB 0.087 19.313 19.000 0.377 0.000 1.147 188 A HN 0.609 nan 8.150 nan 0.000 0.537 189 W N 1.019 122.406 121.300 0.145 0.000 2.415 189 W HA 0.489 5.149 4.660 0.000 0.000 0.355 189 W C 0.007 176.663 176.519 0.228 0.000 1.161 189 W CA -0.346 57.092 57.345 0.155 0.000 1.315 189 W CB 0.196 29.716 29.460 0.100 0.000 1.261 189 W HN 0.829 nan 8.180 nan 0.000 0.636 190 S N 1.579 117.748 115.700 0.781 0.000 3.462 190 S HA -0.190 4.281 4.470 0.001 0.000 0.370 190 S C -1.162 173.648 174.600 0.350 0.000 1.028 190 S CA 0.968 59.502 58.200 0.556 0.000 1.119 190 S CB -1.460 62.157 63.200 0.695 0.000 0.906 190 S HN 0.508 nan 8.310 nan 0.000 0.471 191 P HA -0.100 nan 4.420 nan 0.000 0.218 191 P C 0.953 178.363 177.300 0.184 0.000 1.146 191 P CA 1.078 64.332 63.100 0.257 0.000 0.813 191 P CB -0.047 31.792 31.700 0.231 0.000 0.778 192 L N -1.882 119.421 121.223 0.133 0.000 2.653 192 L HA 0.325 4.666 4.340 0.001 0.000 0.231 192 L C 1.314 178.164 176.870 -0.034 0.000 1.153 192 L CA -0.221 54.651 54.840 0.052 0.000 0.933 192 L CB -0.593 41.505 42.059 0.064 0.000 1.175 192 L HN -0.126 nan 8.230 nan 0.000 0.473 193 M N 1.195 120.748 119.600 -0.078 0.000 2.461 193 M HA -0.356 4.124 4.480 0.001 0.000 0.203 193 M C 0.304 176.572 176.300 -0.053 0.000 0.428 193 M CA 0.679 55.829 55.300 -0.250 0.000 0.509 193 M CB -1.079 31.192 32.600 -0.549 0.000 1.851 193 M HN 0.565 nan 8.290 nan 0.000 0.834 194 Q N -2.509 117.326 119.800 0.059 0.000 2.468 194 Q HA -0.271 4.070 4.340 0.001 0.000 0.256 194 Q C 0.945 176.952 176.000 0.012 0.000 0.984 194 Q CA 1.235 57.075 55.803 0.062 0.000 1.110 194 Q CB -2.137 26.655 28.738 0.089 0.000 1.527 194 Q HN 1.336 nan 8.270 nan 0.000 0.535 195 G N -0.888 107.909 108.800 -0.005 0.000 2.179 195 G HA2 -0.341 3.620 3.960 0.001 0.000 0.220 195 G HA3 -0.341 3.620 3.960 0.001 0.000 0.220 195 G C 0.431 175.312 174.900 -0.032 0.000 0.990 195 G CA 0.360 45.453 45.100 -0.013 0.000 0.646 195 G HN 0.361 nan 8.290 nan 0.000 0.517 196 Q N -0.687 119.081 119.800 -0.053 0.000 2.291 196 Q HA 0.195 4.535 4.340 0.001 0.000 0.206 196 Q C 2.284 178.240 176.000 -0.073 0.000 0.976 196 Q CA 1.138 56.903 55.803 -0.063 0.000 0.875 196 Q CB -0.027 28.661 28.738 -0.082 0.000 0.927 196 Q HN 0.677 nan 8.270 nan 0.000 0.450 197 L N -0.572 120.598 121.223 -0.088 0.000 2.731 197 L HA 0.102 4.443 4.340 0.001 0.000 0.240 197 L C 1.222 178.052 176.870 -0.067 0.000 1.120 197 L CA -0.127 54.657 54.840 -0.094 0.000 0.913 197 L CB 0.422 42.398 42.059 -0.138 0.000 1.213 197 L HN 0.159 nan 8.230 nan 0.000 0.515 198 L N -0.216 120.980 121.223 -0.046 0.000 2.642 198 L HA -0.149 4.192 4.340 0.001 0.000 0.236 198 L C 0.838 177.694 176.870 -0.024 0.000 1.169 198 L CA 0.886 55.710 54.840 -0.026 0.000 0.851 198 L CB -0.249 41.804 42.059 -0.010 0.000 0.968 198 L HN 0.241 nan 8.230 nan 0.000 0.453 199 D N -1.591 118.790 120.400 -0.031 0.000 2.527 199 D HA 0.024 4.664 4.640 0.001 0.000 0.224 199 D C 0.549 176.830 176.300 -0.032 0.000 1.217 199 D CA -0.114 53.870 54.000 -0.026 0.000 0.819 199 D CB 0.364 41.150 40.800 -0.024 0.000 1.061 199 D HN 0.039 nan 8.370 nan 0.000 0.515 200 N N 1.278 119.952 118.700 -0.044 0.000 2.454 200 N HA -0.080 4.661 4.740 0.001 0.000 0.254 200 N C 1.001 176.487 175.510 -0.039 0.000 1.228 200 N CA 0.467 53.487 53.050 -0.048 0.000 0.900 200 N CB 1.131 39.576 38.487 -0.071 0.000 1.089 200 N HN 0.053 nan 8.380 nan 0.000 0.449 201 E N 2.132 122.312 120.200 -0.034 0.000 2.077 201 E HA -0.112 4.239 4.350 0.001 0.000 0.193 201 E C 1.599 178.183 176.600 -0.027 0.000 0.989 201 E CA 1.036 57.420 56.400 -0.027 0.000 0.800 201 E CB 0.215 29.901 29.700 -0.023 0.000 0.746 201 E HN 0.512 nan 8.360 nan 0.000 0.452 202 V N 0.400 120.293 119.914 -0.034 0.000 2.488 202 V HA -0.146 3.975 4.120 0.001 0.000 0.246 202 V C 2.051 178.126 176.094 -0.031 0.000 1.046 202 V CA 1.065 63.346 62.300 -0.032 0.000 1.053 202 V CB -0.184 31.617 31.823 -0.038 0.000 0.679 202 V HN 0.289 nan 8.190 nan 0.000 0.458 203 L N -0.461 120.735 121.223 -0.046 0.000 2.291 203 L HA -0.094 4.247 4.340 0.001 0.000 0.214 203 L C 2.486 179.349 176.870 -0.012 0.000 1.120 203 L CA 1.254 56.070 54.840 -0.040 0.000 0.799 203 L CB -0.618 41.397 42.059 -0.074 0.000 0.925 203 L HN 0.339 nan 8.230 nan 0.000 0.446 204 T N -1.249 113.294 114.554 -0.018 0.000 2.732 204 T HA -0.163 4.188 4.350 0.001 0.000 0.261 204 T C 1.887 176.581 174.700 -0.010 0.000 1.040 204 T CA 0.989 63.081 62.100 -0.013 0.000 1.145 204 T CB -0.050 68.808 68.868 -0.018 0.000 0.866 204 T HN 0.299 nan 8.240 nan 0.000 0.427 205 Q N 0.140 119.932 119.800 -0.013 0.000 2.124 205 Q HA -0.012 4.329 4.340 0.001 0.000 0.202 205 Q C 2.358 178.346 176.000 -0.019 0.000 0.977 205 Q CA 1.075 56.867 55.803 -0.018 0.000 0.850 205 Q CB -0.294 28.433 28.738 -0.019 0.000 0.901 205 Q HN 0.543 nan 8.270 nan 0.000 0.429 206 I N 0.228 120.804 120.570 0.010 0.000 2.286 206 I HA -0.227 3.944 4.170 0.001 0.000 0.245 206 I C 2.423 178.608 176.117 0.113 0.000 1.104 206 I CA 0.827 62.163 61.300 0.060 0.000 1.397 206 I CB -0.359 37.707 38.000 0.109 0.000 1.072 206 I HN 0.085 nan 8.210 nan 0.000 0.417 207 A N 0.691 123.555 122.820 0.074 0.000 1.883 207 A HA -0.253 4.068 4.320 0.001 0.000 0.217 207 A C 2.191 179.777 177.584 0.004 0.000 1.186 207 A CA 1.895 53.961 52.037 0.049 0.000 0.624 207 A CB -0.684 18.321 19.000 0.010 0.000 0.822 207 A HN 0.435 nan 8.150 nan 0.000 0.444 208 E N -0.431 119.758 120.200 -0.018 0.000 2.033 208 E HA -0.245 4.105 4.350 0.001 0.000 0.199 208 E C 2.135 178.699 176.600 -0.060 0.000 1.011 208 E CA 1.396 57.774 56.400 -0.037 0.000 0.815 208 E CB -0.229 29.451 29.700 -0.034 0.000 0.755 208 E HN 0.548 nan 8.360 nan 0.000 0.451 209 K N 0.378 120.719 120.400 -0.099 0.000 2.107 209 K HA -0.239 4.082 4.320 0.001 0.000 0.211 209 K C 1.814 178.290 176.600 -0.206 0.000 1.049 209 K CA 1.583 57.761 56.287 -0.182 0.000 0.927 209 K CB -0.132 32.191 32.500 -0.295 0.000 0.714 209 K HN 0.312 nan 8.250 nan 0.000 0.452 210 H N -0.137 118.918 119.070 -0.025 0.000 2.548 210 H HA 0.117 4.674 4.556 0.001 0.000 0.265 210 H C 0.157 175.382 175.328 -0.172 0.000 0.969 210 H CA 0.308 56.316 56.048 -0.066 0.000 1.155 210 H CB 0.050 29.769 29.762 -0.072 0.000 1.394 210 H HN 0.353 nan 8.280 nan 0.000 0.570 211 N N 1.178 119.851 118.700 -0.045 0.000 2.758 211 N HA -0.142 4.598 4.740 0.001 0.000 0.248 211 N C -0.629 174.791 175.510 -0.151 0.000 1.076 211 N CA 0.395 53.397 53.050 -0.079 0.000 0.696 211 N CB -0.145 38.308 38.487 -0.056 0.000 0.979 211 N HN 0.182 nan 8.380 nan 0.000 0.550 212 K N -0.015 120.277 120.400 -0.180 0.000 2.409 212 K HA 0.474 4.794 4.320 0.001 0.000 0.252 212 K C 0.255 176.786 176.600 -0.115 0.000 1.036 212 K CA -0.493 55.652 56.287 -0.237 0.000 0.871 212 K CB 1.192 33.372 32.500 -0.534 0.000 1.374 212 K HN 0.153 nan 8.250 nan 0.000 0.459 213 S N -1.017 114.634 115.700 -0.082 0.000 2.632 213 S HA 0.186 4.657 4.470 0.001 0.000 0.271 213 S C 1.394 175.989 174.600 -0.008 0.000 1.260 213 S CA -0.659 57.525 58.200 -0.028 0.000 1.010 213 S CB 0.969 64.168 63.200 -0.000 0.000 0.965 213 S HN 0.211 nan 8.310 nan 0.000 0.534 214 V N 2.115 122.032 119.914 0.004 0.000 2.317 214 V HA -0.275 3.845 4.120 0.001 0.000 0.251 214 V C 2.975 179.088 176.094 0.032 0.000 1.065 214 V CA 2.591 64.898 62.300 0.011 0.000 1.049 214 V CB -1.791 30.027 31.823 -0.007 0.000 0.651 214 V HN 1.032 nan 8.190 nan 0.000 0.450 215 A N -1.124 121.720 122.820 0.039 0.000 1.933 215 A HA -0.306 4.015 4.320 0.001 0.000 0.218 215 A C 2.162 179.810 177.584 0.107 0.000 1.175 215 A CA 2.073 54.151 52.037 0.069 0.000 0.628 215 A CB -0.462 18.581 19.000 0.072 0.000 0.814 215 A HN 0.642 nan 8.150 nan 0.000 0.444 216 Q N -0.708 119.146 119.800 0.091 0.000 2.119 216 Q HA -0.073 4.268 4.340 0.001 0.000 0.201 216 Q C 2.130 178.269 176.000 0.231 0.000 0.972 216 Q CA 1.421 57.299 55.803 0.125 0.000 0.847 216 Q CB -0.287 28.463 28.738 0.020 0.000 0.903 216 Q HN 0.482 nan 8.270 nan 0.000 0.433 217 V N 1.127 121.161 119.914 0.199 0.000 2.261 217 V HA -0.292 3.829 4.120 0.001 0.000 0.246 217 V C 2.140 178.369 176.094 0.225 0.000 1.047 217 V CA 1.729 64.190 62.300 0.268 0.000 1.015 217 V CB -0.494 31.435 31.823 0.176 0.000 0.642 217 V HN 0.384 nan 8.190 nan 0.000 0.446 218 I N -0.374 120.282 120.570 0.144 0.000 2.151 218 I HA -0.318 3.853 4.170 0.001 0.000 0.243 218 I C 2.380 178.689 176.117 0.320 0.000 1.080 218 I CA 1.790 63.185 61.300 0.158 0.000 1.339 218 I CB -0.456 37.582 38.000 0.065 0.000 1.039 218 I HN 0.283 nan 8.210 nan 0.000 0.409 219 L N 0.086 121.464 121.223 0.258 0.000 2.046 219 L HA -0.217 4.123 4.340 0.001 0.000 0.208 219 L C 2.742 179.730 176.870 0.196 0.000 1.077 219 L CA 1.157 56.158 54.840 0.268 0.000 0.747 219 L CB -0.574 41.662 42.059 0.295 0.000 0.896 219 L HN 0.195 nan 8.230 nan 0.000 0.432 220 R N -0.376 120.201 120.500 0.127 0.000 2.115 220 R HA -0.218 4.122 4.340 0.001 0.000 0.230 220 R C 1.970 178.260 176.300 -0.016 0.000 1.111 220 R CA 1.334 57.392 56.100 -0.070 0.000 0.976 220 R CB -0.697 29.460 30.300 -0.239 0.000 0.870 220 R HN 0.456 nan 8.270 nan 0.000 0.445 221 W N 1.130 122.399 121.300 -0.052 0.000 2.409 221 W HA -0.085 4.576 4.660 0.002 0.000 0.299 221 W C 1.177 177.760 176.519 0.108 0.000 1.203 221 W CA 1.599 58.931 57.345 -0.022 0.000 1.298 221 W CB -0.110 29.371 29.460 0.035 0.000 1.127 221 W HN 0.102 nan 8.180 nan 0.000 0.528 222 D N 0.642 121.221 120.400 0.297 0.000 2.133 222 D HA -0.240 4.400 4.640 0.001 0.000 0.195 222 D C 2.221 178.543 176.300 0.037 0.000 0.997 222 D CA 2.195 56.337 54.000 0.237 0.000 0.840 222 D CB -0.856 40.157 40.800 0.356 0.000 0.947 222 D HN 0.288 nan 8.370 nan 0.000 0.452 223 L N 0.234 121.431 121.223 -0.044 0.000 2.095 223 L HA -0.084 4.257 4.340 0.001 0.000 0.204 223 L C 2.436 179.099 176.870 -0.346 0.000 1.080 223 L CA 0.771 55.480 54.840 -0.219 0.000 0.759 223 L CB -0.410 41.503 42.059 -0.243 0.000 0.914 223 L HN -0.066 nan 8.230 nan 0.000 0.439 224 Q N -0.762 118.841 119.800 -0.327 0.000 2.364 224 Q HA -0.159 4.181 4.340 0.001 0.000 0.209 224 Q C 1.687 177.447 176.000 -0.400 0.000 0.977 224 Q CA 0.770 56.350 55.803 -0.372 0.000 0.885 224 Q CB 0.012 28.526 28.738 -0.373 0.000 0.941 224 Q HN 0.544 nan 8.270 nan 0.000 0.464 225 H N -0.951 117.920 119.070 -0.331 0.000 2.548 225 H HA 0.116 4.673 4.556 0.001 0.000 0.265 225 H C 1.024 176.229 175.328 -0.206 0.000 0.969 225 H CA 0.897 56.764 56.048 -0.303 0.000 1.155 225 H CB 0.642 30.148 29.762 -0.426 0.000 1.394 225 H HN 0.387 nan 8.280 nan 0.000 0.570 226 G N 1.054 109.792 108.800 -0.103 0.000 2.256 226 G HA2 -0.233 3.728 3.960 0.001 0.000 0.272 226 G HA3 -0.233 3.728 3.960 0.001 0.000 0.272 226 G C -0.237 174.833 174.900 0.284 0.000 1.076 226 G CA 0.410 45.523 45.100 0.020 0.000 0.882 226 G HN 0.217 nan 8.290 nan 0.000 0.497 227 V N 0.621 120.644 119.914 0.180 0.000 2.384 227 V HA 0.484 4.605 4.120 0.001 0.000 0.287 227 V C 1.089 177.372 176.094 0.315 0.000 1.020 227 V CA -0.946 61.421 62.300 0.112 0.000 0.850 227 V CB 1.800 33.491 31.823 -0.220 0.000 0.987 227 V HN 0.322 nan 8.190 nan 0.000 0.436 228 V N 4.296 124.361 119.914 0.251 0.000 2.788 228 V HA 0.213 4.334 4.120 0.001 0.000 0.307 228 V C 0.636 176.815 176.094 0.143 0.000 1.069 228 V CA 0.791 63.211 62.300 0.200 0.000 1.173 228 V CB 1.203 32.991 31.823 -0.059 0.000 0.925 228 V HN 1.001 nan 8.190 nan 0.000 0.492 229 T N 4.851 119.478 114.554 0.123 0.000 2.909 229 T HA 0.707 5.058 4.350 0.001 0.000 0.299 229 T C -0.618 174.003 174.700 -0.132 0.000 1.073 229 T CA -0.568 61.563 62.100 0.052 0.000 0.999 229 T CB 1.084 70.032 68.868 0.132 0.000 1.098 229 T HN 0.587 nan 8.240 nan 0.000 0.477 230 I N 2.222 122.751 120.570 -0.068 0.000 2.948 230 I HA 0.426 4.597 4.170 0.001 0.000 0.308 230 I C -2.637 173.478 176.117 -0.003 0.000 1.478 230 I CA -2.128 59.126 61.300 -0.077 0.000 0.843 230 I CB 1.092 39.127 38.000 0.058 0.000 2.100 230 I HN 0.281 nan 8.210 nan 0.000 0.625 231 P HA -0.024 nan 4.420 nan 0.000 0.267 231 P C -0.545 176.820 177.300 0.108 0.000 1.200 231 P CA 0.114 63.253 63.100 0.064 0.000 0.772 231 P CB 1.059 32.811 31.700 0.085 0.000 0.855 232 K N 1.734 122.204 120.400 0.117 0.000 2.206 232 K HA 0.472 4.792 4.320 0.001 0.000 0.264 232 K C -1.032 175.601 176.600 0.055 0.000 0.967 232 K CA -0.417 55.925 56.287 0.091 0.000 0.844 232 K CB 0.998 33.556 32.500 0.096 0.000 1.099 232 K HN 0.443 nan 8.250 nan 0.000 0.441 233 S N 3.895 119.612 115.700 0.027 0.000 2.533 233 S HA 0.343 4.814 4.470 0.001 0.000 0.271 233 S C 0.517 175.097 174.600 -0.033 0.000 1.143 233 S CA -0.837 57.356 58.200 -0.011 0.000 0.891 233 S CB 0.731 63.918 63.200 -0.022 0.000 1.105 233 S HN 0.630 nan 8.310 nan 0.000 0.468 234 I N 0.504 121.049 120.570 -0.043 0.000 3.812 234 I HA 0.463 4.634 4.170 0.001 0.000 0.320 234 I C -0.132 175.961 176.117 -0.041 0.000 1.276 234 I CA -0.140 61.136 61.300 -0.040 0.000 1.164 234 I CB -0.202 37.777 38.000 -0.036 0.000 1.009 234 I HN 0.214 nan 8.210 nan 0.000 0.431 235 K N 2.178 122.535 120.400 -0.072 0.000 2.358 235 K HA 0.193 4.513 4.320 0.001 0.000 0.260 235 K C 0.620 177.156 176.600 -0.107 0.000 0.956 235 K CA -0.286 55.949 56.287 -0.087 0.000 0.834 235 K CB 2.349 34.742 32.500 -0.179 0.000 1.102 235 K HN 0.106 nan 8.250 nan 0.000 0.431 236 E N 3.089 123.282 120.200 -0.011 0.000 2.171 236 E HA -0.298 4.053 4.350 0.001 0.000 0.197 236 E C 1.567 178.195 176.600 0.046 0.000 0.997 236 E CA 1.680 58.090 56.400 0.016 0.000 0.810 236 E CB 0.083 29.811 29.700 0.046 0.000 0.738 236 E HN 0.765 nan 8.360 nan 0.000 0.467 237 H N -0.376 118.720 119.070 0.043 0.000 2.395 237 H HA 0.020 4.576 4.556 0.001 0.000 0.299 237 H C 2.016 177.386 175.328 0.069 0.000 1.070 237 H CA 1.198 57.277 56.048 0.051 0.000 1.356 237 H CB -0.250 29.533 29.762 0.035 0.000 1.401 237 H HN 0.033 nan 8.280 nan 0.000 0.524 238 R N 0.752 120.920 120.500 -0.554 0.000 2.081 238 R HA 0.016 4.356 4.340 0.001 0.000 0.235 238 R C 2.838 179.142 176.300 0.007 0.000 1.131 238 R CA 1.487 57.436 56.100 -0.252 0.000 0.960 238 R CB -0.355 29.767 30.300 -0.297 0.000 0.856 238 R HN 0.371 nan 8.270 nan 0.000 0.436 239 I N -0.036 120.550 120.570 0.026 0.000 2.127 239 I HA -0.328 3.843 4.170 0.001 0.000 0.241 239 I C 2.024 178.326 176.117 0.309 0.000 1.075 239 I CA 1.523 62.918 61.300 0.158 0.000 1.334 239 I CB -0.339 37.652 38.000 -0.015 0.000 1.040 239 I HN 0.136 nan 8.210 nan 0.000 0.405 240 I N 0.486 121.178 120.570 0.204 0.000 2.127 240 I HA -0.332 3.839 4.170 0.001 0.000 0.241 240 I C 2.672 178.886 176.117 0.161 0.000 1.075 240 I CA 1.580 63.000 61.300 0.200 0.000 1.334 240 I CB -0.480 37.609 38.000 0.148 0.000 1.040 240 I HN 0.306 nan 8.210 nan 0.000 0.405 241 E N 1.263 121.544 120.200 0.136 0.000 2.021 241 E HA -0.306 4.045 4.350 0.001 0.000 0.200 241 E C 1.971 178.637 176.600 0.111 0.000 1.015 241 E CA 1.975 58.439 56.400 0.106 0.000 0.824 241 E CB -0.072 29.690 29.700 0.104 0.000 0.762 241 E HN 0.407 nan 8.360 nan 0.000 0.454 242 N N 0.433 119.238 118.700 0.176 0.000 2.096 242 N HA -0.230 4.511 4.740 0.001 0.000 0.195 242 N C 1.473 177.098 175.510 0.193 0.000 1.017 242 N CA 1.708 54.923 53.050 0.274 0.000 0.870 242 N CB -0.572 38.159 38.487 0.408 0.000 1.024 242 N HN 0.312 nan 8.380 nan 0.000 0.434 243 A N -0.288 122.540 122.820 0.013 0.000 2.169 243 A HA -0.017 4.304 4.320 0.001 0.000 0.212 243 A C 0.937 178.369 177.584 -0.254 0.000 1.153 243 A CA 0.357 52.092 52.037 -0.504 0.000 0.756 243 A CB -0.058 18.694 19.000 -0.414 0.000 0.813 243 A HN 0.091 nan 8.150 nan 0.000 0.471 244 D N 0.800 121.149 120.400 -0.085 0.000 3.032 244 D HA 0.138 4.779 4.640 0.001 0.000 0.241 244 D C 0.843 177.112 176.300 -0.052 0.000 1.196 244 D CA 0.065 54.056 54.000 -0.015 0.000 0.927 244 D CB -0.530 40.282 40.800 0.021 0.000 1.129 244 D HN 0.610 nan 8.370 nan 0.000 0.458 245 I N -3.594 116.827 120.570 -0.249 0.000 4.081 245 I HA 0.283 4.454 4.170 0.001 0.000 0.333 245 I C 0.139 176.030 176.117 -0.376 0.000 1.413 245 I CA -0.347 60.823 61.300 -0.216 0.000 1.110 245 I CB -0.138 37.676 38.000 -0.309 0.000 1.082 245 I HN -0.151 nan 8.210 nan 0.000 0.402 246 F N 2.476 122.435 119.950 0.015 0.000 2.693 246 F HA 0.152 4.680 4.527 0.001 0.000 0.303 246 F C 1.011 176.807 175.800 -0.006 0.000 1.097 246 F CA -0.196 57.776 58.000 -0.047 0.000 1.330 246 F CB 0.256 39.203 39.000 -0.087 0.000 1.067 246 F HN 0.247 nan 8.300 nan 0.000 0.565 247 D N -0.190 120.333 120.400 0.205 0.000 2.571 247 D HA 0.133 4.774 4.640 0.001 0.000 0.239 247 D C -0.130 176.313 176.300 0.239 0.000 1.267 247 D CA -0.151 53.954 54.000 0.176 0.000 0.823 247 D CB -0.635 40.251 40.800 0.143 0.000 1.056 247 D HN 0.275 nan 8.370 nan 0.000 0.494 248 F N -0.674 119.239 119.950 -0.061 0.000 2.817 248 F HA 0.687 5.215 4.527 0.001 0.000 0.317 248 F C -2.057 173.654 175.800 -0.148 0.000 1.168 248 F CA -1.183 56.760 58.000 -0.094 0.000 0.911 248 F CB 1.315 40.244 39.000 -0.118 0.000 1.337 248 F HN -0.086 nan 8.300 nan 0.000 0.464 249 E N 1.651 121.488 120.200 -0.606 0.000 2.372 249 E HA 0.533 4.883 4.350 0.001 0.000 0.279 249 E C -2.262 174.025 176.600 -0.522 0.000 0.946 249 E CA -1.150 54.836 56.400 -0.691 0.000 0.769 249 E CB 2.221 31.723 29.700 -0.330 0.000 1.230 249 E HN 0.577 nan 8.360 nan 0.000 0.442 250 L N 2.507 123.460 121.223 -0.451 0.000 2.326 250 L HA 0.343 4.683 4.340 0.001 0.000 0.278 250 L C 0.647 177.485 176.870 -0.054 0.000 1.092 250 L CA -0.118 54.625 54.840 -0.162 0.000 0.810 250 L CB 0.987 42.985 42.059 -0.103 0.000 1.153 250 L HN 0.840 nan 8.230 nan 0.000 0.439 251 S N 2.091 117.825 115.700 0.057 0.000 2.652 251 S HA 0.182 4.652 4.470 0.001 0.000 0.267 251 S C 0.855 175.469 174.600 0.023 0.000 1.201 251 S CA -0.317 57.904 58.200 0.035 0.000 0.996 251 S CB 0.633 63.872 63.200 0.064 0.000 1.054 251 S HN 0.539 nan 8.310 nan 0.000 0.561 252 Q N 0.316 120.126 119.800 0.016 0.000 2.079 252 Q HA -0.045 4.296 4.340 0.001 0.000 0.200 252 Q C 2.009 178.036 176.000 0.045 0.000 0.974 252 Q CA 1.808 57.623 55.803 0.019 0.000 0.840 252 Q CB -0.549 28.196 28.738 0.011 0.000 0.898 252 Q HN 0.801 nan 8.270 nan 0.000 0.430 253 E N 0.226 120.455 120.200 0.047 0.000 2.035 253 E HA -0.238 4.113 4.350 0.001 0.000 0.204 253 E C 1.633 178.278 176.600 0.075 0.000 1.025 253 E CA 1.533 57.966 56.400 0.054 0.000 0.835 253 E CB -0.225 29.502 29.700 0.045 0.000 0.764 253 E HN 0.480 nan 8.360 nan 0.000 0.457 254 D N 0.378 120.834 120.400 0.092 0.000 2.177 254 D HA -0.233 4.408 4.640 0.001 0.000 0.189 254 D C 1.981 178.368 176.300 0.145 0.000 1.002 254 D CA 1.373 55.447 54.000 0.123 0.000 0.845 254 D CB -0.377 40.530 40.800 0.178 0.000 0.960 254 D HN 0.157 nan 8.370 nan 0.000 0.447 255 M N 0.850 120.542 119.600 0.153 0.000 2.089 255 M HA -0.172 4.309 4.480 0.001 0.000 0.257 255 M C 1.669 178.141 176.300 0.287 0.000 1.071 255 M CA 1.419 56.859 55.300 0.234 0.000 1.096 255 M CB -0.982 31.646 32.600 0.047 0.000 1.330 255 M HN -0.006 nan 8.290 nan 0.000 0.403 256 D N -0.016 120.489 120.400 0.175 0.000 2.144 256 D HA -0.085 4.556 4.640 0.001 0.000 0.200 256 D C 2.074 178.450 176.300 0.126 0.000 0.978 256 D CA 0.968 55.061 54.000 0.155 0.000 0.833 256 D CB -0.176 40.685 40.800 0.100 0.000 0.961 256 D HN 0.372 nan 8.370 nan 0.000 0.470 257 K N 0.141 120.599 120.400 0.097 0.000 2.026 257 K HA -0.089 4.231 4.320 0.001 0.000 0.208 257 K C 2.223 178.840 176.600 0.028 0.000 1.048 257 K CA 0.753 57.072 56.287 0.054 0.000 0.929 257 K CB -0.058 32.466 32.500 0.041 0.000 0.713 257 K HN 0.127 nan 8.250 nan 0.000 0.439 258 I N 1.139 121.725 120.570 0.027 0.000 2.110 258 I HA -0.291 3.880 4.170 0.001 0.000 0.236 258 I C 1.721 177.788 176.117 -0.083 0.000 1.068 258 I CA 1.286 62.499 61.300 -0.145 0.000 1.333 258 I CB -0.399 37.359 38.000 -0.404 0.000 1.054 258 I HN 0.111 nan 8.210 nan 0.000 0.402 259 D N 1.285 121.816 120.400 0.218 0.000 2.248 259 D HA -0.319 4.322 4.640 0.001 0.000 0.189 259 D C 2.130 178.502 176.300 0.119 0.000 1.011 259 D CA 2.065 56.239 54.000 0.291 0.000 0.868 259 D CB -0.475 40.555 40.800 0.383 0.000 0.931 259 D HN 0.440 nan 8.370 nan 0.000 0.449 260 A N 0.354 123.223 122.820 0.081 0.000 2.024 260 A HA -0.161 4.160 4.320 0.001 0.000 0.220 260 A C 2.301 179.891 177.584 0.009 0.000 1.164 260 A CA 1.028 53.091 52.037 0.043 0.000 0.643 260 A CB -0.810 18.215 19.000 0.041 0.000 0.806 260 A HN 0.344 nan 8.150 nan 0.000 0.451 261 L N -0.219 120.988 121.223 -0.026 0.000 2.283 261 L HA -0.220 4.121 4.340 0.001 0.000 0.217 261 L C 1.148 178.003 176.870 -0.026 0.000 1.104 261 L CA 0.860 55.671 54.840 -0.049 0.000 0.772 261 L CB -1.250 40.744 42.059 -0.109 0.000 0.899 261 L HN 0.504 nan 8.230 nan 0.000 0.439 262 N N 1.442 120.141 118.700 -0.002 0.000 2.411 262 N HA -0.078 4.663 4.740 0.001 0.000 0.261 262 N C 0.334 175.854 175.510 0.017 0.000 1.248 262 N CA 0.803 53.860 53.050 0.012 0.000 0.885 262 N CB 0.433 38.943 38.487 0.038 0.000 1.062 262 N HN 0.107 nan 8.380 nan 0.000 0.471 263 K N 1.859 122.272 120.400 0.022 0.000 2.506 263 K HA 0.094 4.414 4.320 0.001 0.000 0.204 263 K C -0.804 175.817 176.600 0.034 0.000 1.045 263 K CA -0.358 55.944 56.287 0.026 0.000 1.074 263 K CB 0.360 32.873 32.500 0.022 0.000 0.842 263 K HN 0.578 nan 8.250 nan 0.000 0.514 264 D N 2.144 122.564 120.400 0.033 0.000 2.751 264 D HA -0.195 4.445 4.640 0.001 0.000 0.233 264 D C -0.419 175.912 176.300 0.053 0.000 1.149 264 D CA 1.215 55.236 54.000 0.035 0.000 0.682 264 D CB -0.775 40.045 40.800 0.034 0.000 1.068 264 D HN 0.436 nan 8.370 nan 0.000 0.429 265 E N 0.240 120.485 120.200 0.075 0.000 2.133 265 E HA 0.338 4.689 4.350 0.001 0.000 0.274 265 E C -0.040 176.662 176.600 0.171 0.000 0.930 265 E CA -0.613 55.849 56.400 0.103 0.000 0.770 265 E CB 0.986 30.737 29.700 0.086 0.000 1.104 265 E HN 0.070 nan 8.360 nan 0.000 0.403 266 R N 2.328 122.923 120.500 0.158 0.000 2.474 266 R HA 0.208 4.548 4.340 0.001 0.000 0.295 266 R C 1.005 177.433 176.300 0.215 0.000 0.980 266 R CA -0.377 55.851 56.100 0.214 0.000 0.934 266 R CB 1.415 31.839 30.300 0.207 0.000 1.101 266 R HN 0.394 nan 8.270 nan 0.000 0.469 267 V N -0.902 119.173 119.914 0.269 0.000 3.506 267 V HA 0.263 4.383 4.120 0.001 0.000 0.263 267 V C 0.774 177.079 176.094 0.350 0.000 1.203 267 V CA 0.695 63.145 62.300 0.250 0.000 1.133 267 V CB 0.045 31.985 31.823 0.194 0.000 0.802 267 V HN 0.747 nan 8.190 nan 0.000 0.459 268 G N 0.061 109.157 108.800 0.493 0.000 2.735 268 G HA2 0.684 4.644 3.960 0.001 0.000 0.301 268 G HA3 0.684 4.644 3.960 0.001 0.000 0.301 268 G C -3.102 172.088 174.900 0.482 0.000 1.279 268 G CA -1.837 43.614 45.100 0.585 0.000 1.019 268 G HN 0.187 nan 8.290 nan 0.000 0.497 269 P HA 0.047 nan 4.420 nan 0.000 0.269 269 P C -0.321 177.210 177.300 0.384 0.000 1.211 269 P CA -0.137 63.092 63.100 0.215 0.000 0.781 269 P CB 0.490 32.059 31.700 -0.219 0.000 0.877 270 N N 2.071 120.911 118.700 0.235 0.000 2.499 270 N HA 0.114 4.855 4.740 0.001 0.000 0.281 270 N C -1.367 174.321 175.510 0.296 0.000 1.098 270 N CA -1.750 51.458 53.050 0.262 0.000 0.979 270 N CB 0.797 39.377 38.487 0.154 0.000 1.121 270 N HN 0.215 nan 8.380 nan 0.000 0.466 271 P HA -0.122 nan 4.420 nan 0.000 0.218 271 P C 0.042 177.449 177.300 0.179 0.000 1.149 271 P CA 1.190 64.517 63.100 0.378 0.000 0.817 271 P CB 0.256 32.087 31.700 0.219 0.000 0.785 272 D N -0.297 120.215 120.400 0.188 0.000 2.317 272 D HA -0.065 4.576 4.640 0.001 0.000 0.211 272 D C 1.727 178.066 176.300 0.066 0.000 0.966 272 D CA 0.814 54.905 54.000 0.152 0.000 0.876 272 D CB -0.007 40.880 40.800 0.146 0.000 0.927 272 D HN 0.392 nan 8.370 nan 0.000 0.519 273 E N -0.274 119.955 120.200 0.049 0.000 2.307 273 E HA 0.029 4.380 4.350 0.001 0.000 0.195 273 E C 0.468 177.042 176.600 -0.043 0.000 0.975 273 E CA -0.216 56.187 56.400 0.005 0.000 0.878 273 E CB 0.518 30.229 29.700 0.018 0.000 0.845 273 E HN -0.012 nan 8.360 nan 0.000 0.488 274 L N 2.574 123.745 121.223 -0.086 0.000 2.384 274 L HA 0.128 4.468 4.340 0.001 0.000 0.258 274 L C -0.783 175.996 176.870 -0.151 0.000 1.266 274 L CA 0.417 55.162 54.840 -0.158 0.000 1.162 274 L CB -0.142 41.691 42.059 -0.377 0.000 1.375 274 L HN 0.030 nan 8.230 nan 0.000 0.420 275 L N 5.290 126.444 121.223 -0.114 0.000 2.353 275 L HA 0.298 4.639 4.340 0.001 0.000 0.269 275 L C -0.031 176.781 176.870 -0.097 0.000 1.085 275 L CA -0.509 54.225 54.840 -0.176 0.000 0.938 275 L CB -0.278 41.715 42.059 -0.110 0.000 1.312 275 L HN 0.426 nan 8.230 nan 0.000 0.429 276 F N 0.000 119.890 119.950 -0.100 0.000 2.286 276 F HA 0.000 4.527 4.527 0.001 0.000 0.279 276 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 276 F CB 0.000 38.903 39.000 -0.161 0.000 1.145 276 F HN 0.000 nan 8.300 nan 0.000 0.574