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 2flc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVELGSKT AKDGFKNEKD IADRFENWKE NSEAQDWLVT MGHNLDEIKS DATA SEQUENCE VKAVVLSGYK SDINVQVLVF YKDALDIHNI QVKLVSNKRG FNQIDKHWLA DATA SEQUENCE HYQEMWKFDD NLLRILRHFT GELPPYHSNT KDKRRMFMTE FSQEEQNIVL DATA SEQUENCE NWLEKNRVLV LTDILRGRGD FAAEWVLVAQ KVSNNARWIL RNINEVLQHY DATA SEQUENCE GSGDISLSPR GSINFGRVTI QRKGGDNGRE TANMLQFKID PTELFDI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 N N -0.596 118.112 118.700 0.014 0.000 5.004 2 N HA -0.031 4.709 4.740 -0.000 0.000 0.355 2 N C -0.161 175.358 175.510 0.015 0.000 1.431 2 N CA 1.232 54.290 53.050 0.013 0.000 2.808 2 N CB -1.191 37.304 38.487 0.012 0.000 0.470 2 N HN 0.816 nan 8.380 nan 0.000 0.793 3 L N 0.898 122.130 121.223 0.015 0.000 2.049 3 L HA 0.249 4.589 4.340 -0.000 0.000 0.203 3 L C 3.079 179.959 176.870 0.016 0.000 1.074 3 L CA 2.080 56.930 54.840 0.016 0.000 0.749 3 L CB -1.222 40.846 42.059 0.015 0.000 0.907 3 L HN 0.796 nan 8.230 nan 0.000 0.439 4 V N 0.326 120.248 119.914 0.013 0.000 2.220 4 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 4 V C 2.639 178.742 176.094 0.015 0.000 1.056 4 V CA 3.762 66.070 62.300 0.012 0.000 1.016 4 V CB -1.484 30.345 31.823 0.010 0.000 0.639 4 V HN 0.414 nan 8.190 nan 0.000 0.446 5 E N -0.018 120.191 120.200 0.015 0.000 2.160 5 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 5 E C 2.348 178.961 176.600 0.021 0.000 0.991 5 E CA 3.309 59.720 56.400 0.017 0.000 0.810 5 E CB -1.388 28.321 29.700 0.016 0.000 0.742 5 E HN 1.577 nan 8.360 nan 0.000 0.466 6 L N 0.621 121.857 121.223 0.022 0.000 1.937 6 L HA 0.259 4.599 4.340 -0.000 0.000 0.213 6 L C 3.216 180.103 176.870 0.030 0.000 1.077 6 L CA 2.815 57.670 54.840 0.026 0.000 0.758 6 L CB -1.864 40.210 42.059 0.025 0.000 0.888 6 L HN 0.563 nan 8.230 nan 0.000 0.433 7 G N -0.651 108.166 108.800 0.028 0.000 2.606 7 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.223 7 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.223 7 G C 1.848 176.771 174.900 0.039 0.000 1.106 7 G CA 1.571 46.689 45.100 0.031 0.000 0.745 7 G HN 0.679 nan 8.290 nan 0.000 0.597 8 S N 0.624 116.344 115.700 0.033 0.000 2.368 8 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 8 S C 2.697 177.326 174.600 0.050 0.000 1.044 8 S CA 2.522 60.743 58.200 0.036 0.000 1.062 8 S CB -0.438 62.778 63.200 0.027 0.000 0.931 8 S HN 0.824 nan 8.310 nan 0.000 0.440 9 K N 1.002 121.430 120.400 0.047 0.000 2.067 9 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 9 K C 2.225 178.862 176.600 0.062 0.000 1.048 9 K CA 1.548 57.869 56.287 0.055 0.000 0.954 9 K CB -1.824 30.703 32.500 0.045 0.000 0.737 9 K HN 0.409 nan 8.250 nan 0.000 0.444 10 T N 0.975 115.559 114.554 0.051 0.000 2.653 10 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 10 T C 2.240 176.972 174.700 0.052 0.000 1.037 10 T CA 2.202 64.329 62.100 0.045 0.000 1.159 10 T CB -0.519 68.372 68.868 0.038 0.000 0.859 10 T HN 0.658 nan 8.240 nan 0.000 0.449 11 A N 1.038 123.904 122.820 0.077 0.000 1.975 11 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 11 A C 2.523 180.241 177.584 0.224 0.000 1.170 11 A CA 1.775 53.888 52.037 0.126 0.000 0.656 11 A CB -0.852 18.243 19.000 0.159 0.000 0.821 11 A HN 0.554 nan 8.150 nan 0.000 0.449 12 K N 0.352 120.858 120.400 0.177 0.000 2.009 12 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 12 K C 1.604 178.319 176.600 0.191 0.000 1.049 12 K CA 1.891 58.292 56.287 0.191 0.000 0.929 12 K CB -1.238 31.326 32.500 0.106 0.000 0.714 12 K HN 0.528 nan 8.250 nan 0.000 0.440 13 D N -0.092 120.381 120.400 0.121 0.000 2.265 13 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 13 D C 2.086 178.433 176.300 0.079 0.000 0.977 13 D CA 1.217 55.274 54.000 0.096 0.000 0.871 13 D CB -0.311 40.529 40.800 0.068 0.000 0.925 13 D HN 0.573 nan 8.370 nan 0.000 0.485 14 G N 0.615 109.444 108.800 0.049 0.000 2.484 14 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 14 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 14 G C 1.321 176.136 174.900 -0.143 0.000 1.219 14 G CA 0.257 45.291 45.100 -0.110 0.000 0.791 14 G HN 0.207 nan 8.290 nan 0.000 0.550 15 F N 2.091 122.065 119.950 0.039 0.000 2.365 15 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 15 F C 3.031 178.865 175.800 0.057 0.000 1.090 15 F CA 1.432 59.458 58.000 0.042 0.000 1.408 15 F CB -0.391 38.626 39.000 0.029 0.000 1.060 15 F HN 0.272 nan 8.300 nan 0.000 0.534 16 K N 0.545 121.079 120.400 0.224 0.000 2.147 16 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 16 K C 1.748 178.436 176.600 0.148 0.000 1.049 16 K CA 1.783 58.169 56.287 0.164 0.000 0.936 16 K CB -1.585 30.997 32.500 0.135 0.000 0.722 16 K HN 0.569 nan 8.250 nan 0.000 0.446 17 N N -0.151 118.626 118.700 0.128 0.000 2.216 17 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 17 N C 1.741 177.342 175.510 0.150 0.000 1.017 17 N CA 0.920 54.057 53.050 0.145 0.000 0.861 17 N CB 0.054 38.609 38.487 0.114 0.000 0.986 17 N HN 0.629 nan 8.380 nan 0.000 0.428 18 E N 0.090 120.354 120.200 0.105 0.000 2.268 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 18 E C 2.162 178.847 176.600 0.141 0.000 0.995 18 E CA 1.032 57.493 56.400 0.103 0.000 0.836 18 E CB 0.020 29.759 29.700 0.066 0.000 0.763 18 E HN 0.448 nan 8.360 nan 0.000 0.491 19 K N 1.433 121.925 120.400 0.154 0.000 2.029 19 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 19 K C 1.669 178.365 176.600 0.161 0.000 1.042 19 K CA 1.466 57.842 56.287 0.148 0.000 0.949 19 K CB -1.046 31.537 32.500 0.139 0.000 0.740 19 K HN 0.107 nan 8.250 nan 0.000 0.442 20 D N 0.266 120.767 120.400 0.168 0.000 2.172 20 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 20 D C 1.656 178.081 176.300 0.207 0.000 0.999 20 D CA 1.716 55.822 54.000 0.178 0.000 0.856 20 D CB -0.100 40.823 40.800 0.205 0.000 0.934 20 D HN 0.534 nan 8.370 nan 0.000 0.453 21 I N -0.022 120.698 120.570 0.251 0.000 2.333 21 I HA -0.089 4.081 4.170 -0.000 0.000 0.246 21 I C 2.537 178.903 176.117 0.416 0.000 1.106 21 I CA 0.772 62.274 61.300 0.337 0.000 1.411 21 I CB -0.335 37.855 38.000 0.318 0.000 1.082 21 I HN 0.072 nan 8.210 nan 0.000 0.420 22 A N 0.738 123.729 122.820 0.285 0.000 1.883 22 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 22 A C 1.976 179.725 177.584 0.275 0.000 1.186 22 A CA 2.124 54.306 52.037 0.242 0.000 0.624 22 A CB -0.691 18.390 19.000 0.135 0.000 0.822 22 A HN 0.348 nan 8.150 nan 0.000 0.444 23 D N -0.457 120.070 120.400 0.211 0.000 2.120 23 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 23 D C 2.102 178.521 176.300 0.199 0.000 0.994 23 D CA 1.452 55.557 54.000 0.175 0.000 0.838 23 D CB -0.504 40.374 40.800 0.129 0.000 0.976 23 D HN 0.389 nan 8.370 nan 0.000 0.447 24 R N -0.202 120.396 120.500 0.164 0.000 2.196 24 R HA -0.232 4.108 4.340 -0.000 0.000 0.259 24 R C 2.524 178.881 176.300 0.094 0.000 1.154 24 R CA 1.316 57.458 56.100 0.069 0.000 0.976 24 R CB -0.782 29.504 30.300 -0.023 0.000 0.888 24 R HN 0.251 nan 8.270 nan 0.000 0.453 25 F N 0.959 120.993 119.950 0.140 0.000 2.095 25 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 25 F C 2.519 178.413 175.800 0.157 0.000 1.104 25 F CA 1.644 59.709 58.000 0.109 0.000 1.232 25 F CB -0.124 38.921 39.000 0.075 0.000 0.987 25 F HN 0.100 nan 8.300 nan 0.000 0.475 26 E N -0.866 119.557 120.200 0.371 0.000 2.076 26 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 26 E C 1.241 178.059 176.600 0.363 0.000 0.979 26 E CA 0.853 57.473 56.400 0.367 0.000 0.807 26 E CB -0.625 29.213 29.700 0.230 0.000 0.761 26 E HN 0.464 nan 8.360 nan 0.000 0.454 27 N N 2.532 121.364 118.700 0.219 0.000 3.254 27 N HA 0.038 4.778 4.740 -0.000 0.000 0.308 27 N C -0.417 175.154 175.510 0.102 0.000 1.281 27 N CA -0.122 52.989 53.050 0.102 0.000 1.212 27 N CB -0.738 37.780 38.487 0.050 0.000 1.478 27 N HN 0.219 nan 8.380 nan 0.000 0.548 28 W N -1.411 119.849 121.300 -0.066 0.000 2.655 28 W HA 0.574 5.234 4.660 -0.000 0.000 0.358 28 W C 0.755 177.214 176.519 -0.101 0.000 1.100 28 W CA -0.145 57.125 57.345 -0.125 0.000 1.195 28 W CB 0.567 29.951 29.460 -0.127 0.000 1.403 28 W HN 0.747 nan 8.180 nan 0.000 0.589 29 K N -1.605 118.641 120.400 -0.257 0.000 3.030 29 K HA -0.290 4.030 4.320 -0.000 0.000 0.384 29 K C 1.029 177.441 176.600 -0.314 0.000 0.560 29 K CA 2.571 58.495 56.287 -0.605 0.000 1.690 29 K CB -2.315 29.468 32.500 -1.194 0.000 1.009 29 K HN 1.240 nan 8.250 nan 0.000 0.444 30 E N 0.479 120.524 120.200 -0.257 0.000 2.498 30 E HA 0.381 4.731 4.350 -0.000 0.000 0.203 30 E C 0.446 176.965 176.600 -0.134 0.000 1.013 30 E CA 0.586 56.885 56.400 -0.169 0.000 0.927 30 E CB 0.486 30.097 29.700 -0.147 0.000 1.012 30 E HN 0.771 nan 8.360 nan 0.000 0.482 31 N N -0.396 118.225 118.700 -0.133 0.000 2.372 31 N HA 0.207 4.947 4.740 -0.000 0.000 0.285 31 N C 0.852 176.231 175.510 -0.219 0.000 1.008 31 N CA 0.365 53.307 53.050 -0.179 0.000 0.880 31 N CB 2.072 40.443 38.487 -0.195 0.000 1.239 31 N HN 0.046 nan 8.380 nan 0.000 0.484 32 S N 2.562 118.108 115.700 -0.256 0.000 2.425 32 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 32 S C 1.064 175.404 174.600 -0.433 0.000 1.024 32 S CA 0.576 58.620 58.200 -0.260 0.000 0.951 32 S CB -0.132 62.958 63.200 -0.184 0.000 0.796 32 S HN 0.503 nan 8.310 nan 0.000 0.498 33 E N 2.819 122.640 120.200 -0.631 0.000 2.017 33 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 33 E C 2.364 177.987 176.600 -1.630 0.000 0.997 33 E CA 1.573 57.331 56.400 -1.071 0.000 0.804 33 E CB -1.029 27.887 29.700 -1.307 0.000 0.757 33 E HN 0.661 nan 8.360 nan 0.000 0.448 34 A N 0.450 122.412 122.820 -1.429 0.000 2.125 34 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 34 A C 2.300 179.502 177.584 -0.637 0.000 1.156 34 A CA 2.228 53.564 52.037 -1.169 0.000 0.671 34 A CB -1.049 17.515 19.000 -0.726 0.000 0.794 34 A HN 0.314 nan 8.150 nan 0.000 0.459 35 Q N -0.139 119.382 119.800 -0.464 0.000 2.083 35 Q HA -0.195 4.145 4.340 -0.000 0.000 0.198 35 Q C 1.753 177.615 176.000 -0.229 0.000 0.969 35 Q CA 1.647 57.331 55.803 -0.199 0.000 0.838 35 Q CB -0.763 27.900 28.738 -0.125 0.000 0.900 35 Q HN 0.785 nan 8.270 nan 0.000 0.436 36 D N -0.886 119.304 120.400 -0.350 0.000 2.123 36 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 36 D C 1.780 178.037 176.300 -0.072 0.000 0.976 36 D CA 1.065 54.941 54.000 -0.207 0.000 0.831 36 D CB -0.084 40.595 40.800 -0.203 0.000 0.974 36 D HN 0.711 nan 8.370 nan 0.000 0.469 37 W N 1.552 122.733 121.300 -0.198 0.000 2.354 37 W HA -0.103 4.557 4.660 -0.000 0.000 0.315 37 W C 2.824 179.180 176.519 -0.273 0.000 1.206 37 W CA 0.549 57.755 57.345 -0.230 0.000 1.290 37 W CB -1.464 27.829 29.460 -0.278 0.000 1.152 37 W HN -0.050 nan 8.180 nan 0.000 0.489 38 L N -0.142 121.065 121.223 -0.027 0.000 2.261 38 L HA -0.119 4.221 4.340 -0.000 0.000 0.216 38 L C 2.244 179.061 176.870 -0.087 0.000 1.114 38 L CA 2.381 57.173 54.840 -0.080 0.000 0.777 38 L CB -1.784 40.177 42.059 -0.164 0.000 0.910 38 L HN -0.009 nan 8.230 nan 0.000 0.440 39 V N -0.895 118.978 119.914 -0.068 0.000 2.323 39 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 39 V C 2.855 178.917 176.094 -0.054 0.000 1.041 39 V CA 2.372 64.648 62.300 -0.039 0.000 1.025 39 V CB -0.562 31.247 31.823 -0.023 0.000 0.656 39 V HN 0.708 nan 8.190 nan 0.000 0.451 40 T N 0.139 114.663 114.554 -0.050 0.000 2.803 40 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 40 T C 1.509 176.103 174.700 -0.176 0.000 1.052 40 T CA 1.430 63.506 62.100 -0.039 0.000 1.136 40 T CB -0.293 68.587 68.868 0.020 0.000 0.864 40 T HN 0.334 nan 8.240 nan 0.000 0.467 41 M N 0.472 119.800 119.600 -0.453 0.000 2.633 41 M HA 0.253 4.733 4.480 -0.000 0.000 0.226 41 M C 1.570 177.605 176.300 -0.442 0.000 1.137 41 M CA 0.241 55.064 55.300 -0.795 0.000 1.020 41 M CB 0.141 31.899 32.600 -1.403 0.000 1.675 41 M HN 0.413 nan 8.290 nan 0.000 0.500 42 G N 0.402 109.077 108.800 -0.208 0.000 2.141 42 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 42 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 42 G C -0.287 174.566 174.900 -0.079 0.000 0.982 42 G CA -0.297 44.737 45.100 -0.109 0.000 0.662 42 G HN 0.623 nan 8.290 nan 0.000 0.527 43 H N -0.094 118.938 119.070 -0.062 0.000 2.467 43 H HA 0.430 4.986 4.556 -0.000 0.000 0.326 43 H C 0.244 175.533 175.328 -0.064 0.000 1.094 43 H CA -0.573 55.437 56.048 -0.063 0.000 1.253 43 H CB 1.001 30.705 29.762 -0.097 0.000 1.439 43 H HN 0.162 nan 8.280 nan 0.000 0.479 44 N N 4.376 123.129 118.700 0.089 0.000 2.415 44 N HA -0.004 4.736 4.740 -0.000 0.000 0.250 44 N C 0.792 176.292 175.510 -0.017 0.000 1.127 44 N CA 0.007 53.073 53.050 0.027 0.000 0.945 44 N CB 0.304 38.804 38.487 0.022 0.000 1.196 44 N HN 0.610 nan 8.380 nan 0.000 0.499 45 L N 1.513 122.740 121.223 0.007 0.000 2.026 45 L HA -0.287 4.053 4.340 -0.000 0.000 0.231 45 L C 0.536 177.433 176.870 0.044 0.000 1.095 45 L CA 1.532 56.397 54.840 0.041 0.000 0.810 45 L CB -0.360 41.750 42.059 0.086 0.000 0.909 45 L HN 0.589 nan 8.230 nan 0.000 0.444 46 D N 0.114 120.540 120.400 0.043 0.000 2.911 46 D HA -0.049 4.591 4.640 -0.000 0.000 0.233 46 D C 1.011 177.310 176.300 -0.002 0.000 1.134 46 D CA 0.676 54.712 54.000 0.060 0.000 1.011 46 D CB 0.118 40.967 40.800 0.081 0.000 1.174 46 D HN 0.515 nan 8.370 nan 0.000 0.440 47 E N -0.765 119.289 120.200 -0.244 0.000 2.461 47 E HA 0.032 4.382 4.350 -0.000 0.000 0.185 47 E C 0.299 176.271 176.600 -1.046 0.000 0.942 47 E CA -0.009 55.988 56.400 -0.672 0.000 1.434 47 E CB 0.429 29.959 29.700 -0.283 0.000 1.899 47 E HN 0.231 nan 8.360 nan 0.000 0.862 48 I N 1.885 122.122 120.570 -0.555 0.000 2.396 48 I HA 0.632 4.802 4.170 -0.000 0.000 0.289 48 I C 1.009 176.996 176.117 -0.217 0.000 1.056 48 I CA 0.790 61.839 61.300 -0.418 0.000 1.365 48 I CB -0.069 37.728 38.000 -0.338 0.000 1.407 48 I HN 0.276 nan 8.210 nan 0.000 0.509 49 K N 3.841 124.133 120.400 -0.180 0.000 2.102 49 K HA 0.411 4.731 4.320 -0.000 0.000 0.208 49 K C 1.166 177.899 176.600 0.222 0.000 1.027 49 K CA 1.362 57.741 56.287 0.152 0.000 0.958 49 K CB -0.686 31.969 32.500 0.259 0.000 0.819 49 K HN 1.592 nan 8.250 nan 0.000 0.453 50 S N -0.957 114.826 115.700 0.138 0.000 2.607 50 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 50 S C -0.688 173.981 174.600 0.114 0.000 1.086 50 S CA -0.641 57.659 58.200 0.168 0.000 0.995 50 S CB 2.007 65.272 63.200 0.109 0.000 1.084 50 S HN 0.285 nan 8.310 nan 0.000 0.507 51 V N 1.508 121.529 119.914 0.180 0.000 2.445 51 V HA 0.470 4.590 4.120 -0.000 0.000 0.283 51 V C -0.579 175.585 176.094 0.116 0.000 1.014 51 V CA -0.501 61.851 62.300 0.087 0.000 0.852 51 V CB 1.346 33.177 31.823 0.014 0.000 1.021 51 V HN 0.967 nan 8.190 nan 0.000 0.435 52 K N 3.933 124.367 120.400 0.057 0.000 2.389 52 K HA 0.749 5.069 4.320 -0.000 0.000 0.261 52 K C -0.201 176.410 176.600 0.018 0.000 1.014 52 K CA -0.414 55.904 56.287 0.051 0.000 0.920 52 K CB 1.344 33.864 32.500 0.033 0.000 1.149 52 K HN 0.728 nan 8.250 nan 0.000 0.444 53 A N 4.634 127.477 122.820 0.038 0.000 2.582 53 A HA 0.304 4.624 4.320 -0.000 0.000 0.336 53 A C -0.292 177.293 177.584 0.002 0.000 1.445 53 A CA -0.725 51.299 52.037 -0.021 0.000 0.997 53 A CB 0.051 19.066 19.000 0.024 0.000 1.148 53 A HN 0.504 nan 8.150 nan 0.000 0.514 54 V N 2.253 122.162 119.914 -0.008 0.000 2.368 54 V HA 0.414 4.534 4.120 -0.000 0.000 0.266 54 V C 0.674 176.777 176.094 0.014 0.000 1.045 54 V CA -0.838 61.471 62.300 0.015 0.000 0.899 54 V CB 0.170 32.008 31.823 0.025 0.000 1.006 54 V HN 0.427 nan 8.190 nan 0.000 0.470 55 V N 5.814 125.745 119.914 0.029 0.000 3.367 55 V HA 0.111 4.231 4.120 -0.000 0.000 0.304 55 V C 0.541 176.646 176.094 0.019 0.000 1.131 55 V CA 0.459 62.783 62.300 0.039 0.000 1.233 55 V CB 0.662 32.528 31.823 0.071 0.000 1.021 55 V HN 0.795 nan 8.190 nan 0.000 0.497 56 L N 1.158 122.395 121.223 0.023 0.000 2.309 56 L HA 0.785 5.125 4.340 -0.000 0.000 0.261 56 L C 0.022 176.918 176.870 0.043 0.000 1.021 56 L CA -0.432 54.389 54.840 -0.031 0.000 0.823 56 L CB 1.979 43.978 42.059 -0.099 0.000 1.366 56 L HN 0.741 nan 8.230 nan 0.000 0.423 57 S N -0.264 115.464 115.700 0.047 0.000 2.605 57 S HA 0.594 5.064 4.470 -0.000 0.000 0.308 57 S C 0.491 175.150 174.600 0.098 0.000 1.113 57 S CA -0.217 58.028 58.200 0.075 0.000 1.049 57 S CB 1.292 64.507 63.200 0.024 0.000 1.001 57 S HN 1.015 nan 8.310 nan 0.000 0.480 58 G N 1.280 110.105 108.800 0.042 0.000 2.314 58 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 58 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 58 G C -0.354 174.388 174.900 -0.264 0.000 1.059 58 G CA 0.502 45.547 45.100 -0.092 0.000 0.982 58 G HN 0.827 nan 8.290 nan 0.000 0.505 59 Y N -2.150 118.118 120.300 -0.054 0.000 2.644 59 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 59 Y C 1.066 176.973 175.900 0.012 0.000 1.119 59 Y CA -1.194 56.889 58.100 -0.029 0.000 1.060 59 Y CB 0.996 39.405 38.460 -0.085 0.000 1.294 59 Y HN -0.118 nan 8.280 nan 0.000 0.472 60 K N 0.059 120.605 120.400 0.243 0.000 2.365 60 K HA 0.127 4.447 4.320 -0.000 0.000 0.199 60 K C -0.068 176.613 176.600 0.134 0.000 1.045 60 K CA 0.516 56.889 56.287 0.143 0.000 0.962 60 K CB -0.044 32.531 32.500 0.124 0.000 0.759 60 K HN 0.422 nan 8.250 nan 0.000 0.469 61 S N 0.890 116.705 115.700 0.191 0.000 2.525 61 S HA 0.205 4.675 4.470 -0.000 0.000 0.290 61 S C 0.377 175.043 174.600 0.110 0.000 1.152 61 S CA -0.767 57.517 58.200 0.139 0.000 1.072 61 S CB 1.805 65.109 63.200 0.173 0.000 1.027 61 S HN 0.092 nan 8.310 nan 0.000 0.500 62 D N 0.624 121.060 120.400 0.060 0.000 2.431 62 D HA 0.169 4.809 4.640 -0.000 0.000 0.235 62 D C 0.053 176.368 176.300 0.024 0.000 0.980 62 D CA 0.730 54.755 54.000 0.041 0.000 0.912 62 D CB 0.389 41.196 40.800 0.012 0.000 1.056 62 D HN 0.304 nan 8.370 nan 0.000 0.494 63 I N 1.618 122.182 120.570 -0.010 0.000 2.378 63 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 63 I C 0.240 176.317 176.117 -0.068 0.000 0.992 63 I CA -0.334 60.924 61.300 -0.070 0.000 1.154 63 I CB 1.262 39.145 38.000 -0.195 0.000 1.315 63 I HN -0.138 nan 8.210 nan 0.000 0.448 64 N N 6.171 124.847 118.700 -0.041 0.000 3.234 64 N HA 0.209 4.949 4.740 -0.000 0.000 0.272 64 N C -0.750 174.698 175.510 -0.104 0.000 1.254 64 N CA -0.320 52.717 53.050 -0.021 0.000 1.087 64 N CB 0.723 39.262 38.487 0.087 0.000 1.356 64 N HN 0.322 nan 8.380 nan 0.000 0.511 65 V N 2.741 122.535 119.914 -0.200 0.000 2.540 65 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 65 V C 0.212 176.227 176.094 -0.132 0.000 1.024 65 V CA 0.482 62.641 62.300 -0.235 0.000 1.105 65 V CB 0.684 32.277 31.823 -0.382 0.000 0.938 65 V HN 0.568 nan 8.190 nan 0.000 0.482 66 Q N 3.935 123.677 119.800 -0.097 0.000 2.353 66 Q HA 0.826 5.166 4.340 -0.000 0.000 0.268 66 Q C -0.699 175.260 176.000 -0.067 0.000 1.045 66 Q CA -0.711 55.038 55.803 -0.089 0.000 0.811 66 Q CB 2.417 31.118 28.738 -0.061 0.000 1.305 66 Q HN 0.692 nan 8.270 nan 0.000 0.447 67 V N 0.385 120.252 119.914 -0.079 0.000 2.612 67 V HA 0.753 4.873 4.120 -0.000 0.000 0.301 67 V C -0.624 175.399 176.094 -0.118 0.000 1.059 67 V CA -0.889 61.348 62.300 -0.104 0.000 0.886 67 V CB 1.527 33.275 31.823 -0.124 0.000 1.007 67 V HN 0.662 nan 8.190 nan 0.000 0.426 68 L N 4.237 125.404 121.223 -0.094 0.000 2.276 68 L HA 0.995 5.335 4.340 -0.000 0.000 0.286 68 L C 0.474 177.274 176.870 -0.117 0.000 1.061 68 L CA 0.079 54.883 54.840 -0.060 0.000 0.807 68 L CB 0.363 42.426 42.059 0.006 0.000 1.177 68 L HN 2.101 nan 8.230 nan 0.000 0.429 69 V N 1.763 121.612 119.914 -0.108 0.000 3.463 69 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 69 V C 1.090 177.201 176.094 0.028 0.000 1.097 69 V CA -0.284 61.909 62.300 -0.179 0.000 1.003 69 V CB 0.783 32.528 31.823 -0.131 0.000 1.229 69 V HN 0.869 nan 8.190 nan 0.000 0.444 70 F N -0.298 119.646 119.950 -0.010 0.000 2.103 70 F HA 0.136 4.663 4.527 -0.000 0.000 0.278 70 F C 2.229 178.032 175.800 0.005 0.000 1.176 70 F CA 1.469 59.470 58.000 0.003 0.000 1.116 70 F CB -0.448 38.557 39.000 0.008 0.000 1.030 70 F HN 0.542 nan 8.300 nan 0.000 0.498 71 Y N 1.722 122.171 120.300 0.247 0.000 2.981 71 Y HA 0.365 4.915 4.550 -0.000 0.000 0.378 71 Y C 0.902 176.856 175.900 0.090 0.000 1.047 71 Y CA 0.219 58.395 58.100 0.128 0.000 1.698 71 Y CB -2.237 36.286 38.460 0.105 0.000 1.780 71 Y HN 0.221 nan 8.280 nan 0.000 0.452 72 K N -0.418 120.035 120.400 0.088 0.000 3.860 72 K HA 0.722 5.042 4.320 -0.000 0.000 0.165 72 K C 1.061 177.686 176.600 0.042 0.000 1.146 72 K CA 2.050 58.370 56.287 0.055 0.000 1.673 72 K CB -0.931 31.592 32.500 0.038 0.000 2.306 72 K HN 1.404 nan 8.250 nan 0.000 0.504 73 D N -2.610 117.810 120.400 0.034 0.000 2.133 73 D HA 0.365 5.005 4.640 -0.000 0.000 0.256 73 D C 0.555 176.863 176.300 0.014 0.000 0.522 73 D CA 0.776 54.791 54.000 0.025 0.000 0.730 73 D CB -1.312 nan 40.800 nan 0.000 2.987 73 D HN 1.511 nan 8.370 nan 0.000 0.412 74 A N 0.695 123.519 122.820 0.006 0.000 2.366 74 A HA 0.657 4.977 4.320 -0.000 0.000 0.272 74 A C 0.644 178.220 177.584 -0.014 0.000 1.135 74 A CA -0.055 51.979 52.037 -0.006 0.000 0.804 74 A CB -0.239 18.755 19.000 -0.010 0.000 1.064 74 A HN 1.286 nan 8.150 nan 0.000 0.499 75 L N 1.238 122.445 121.223 -0.026 0.000 2.456 75 L HA 0.226 4.566 4.340 -0.000 0.000 0.266 75 L C 0.023 176.855 176.870 -0.064 0.000 1.258 75 L CA 0.279 55.093 54.840 -0.043 0.000 0.823 75 L CB -0.146 41.882 42.059 -0.052 0.000 1.100 75 L HN 0.484 nan 8.230 nan 0.000 0.531 76 D N -0.064 120.283 120.400 -0.088 0.000 2.425 76 D HA 0.628 5.268 4.640 -0.000 0.000 0.240 76 D C 0.002 176.092 176.300 -0.349 0.000 1.080 76 D CA 0.068 53.968 54.000 -0.167 0.000 0.836 76 D CB 1.541 42.323 40.800 -0.030 0.000 1.125 76 D HN 0.588 nan 8.370 nan 0.000 0.525 77 I N 1.609 121.958 120.570 -0.369 0.000 2.566 77 I HA 0.564 4.734 4.170 -0.000 0.000 0.303 77 I C -0.238 175.603 176.117 -0.461 0.000 0.983 77 I CA -0.371 60.720 61.300 -0.347 0.000 1.235 77 I CB 1.068 38.941 38.000 -0.213 0.000 1.386 77 I HN 0.465 nan 8.210 nan 0.000 0.494 78 H N 4.887 123.927 119.070 -0.051 0.000 3.021 78 H HA 0.293 4.849 4.556 -0.000 0.000 0.293 78 H C -1.035 174.288 175.328 -0.008 0.000 1.244 78 H CA -0.927 55.118 56.048 -0.006 0.000 1.596 78 H CB 0.660 30.307 29.762 -0.193 0.000 1.720 78 H HN 0.778 nan 8.280 nan 0.000 0.537 79 N N 3.428 122.226 118.700 0.163 0.000 2.475 79 N HA 0.195 4.935 4.740 -0.000 0.000 0.267 79 N C 0.248 175.864 175.510 0.177 0.000 1.169 79 N CA 0.170 53.283 53.050 0.106 0.000 0.947 79 N CB 1.632 40.163 38.487 0.073 0.000 1.061 79 N HN 0.495 nan 8.380 nan 0.000 0.466 80 I N 1.337 121.951 120.570 0.074 0.000 2.465 80 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 80 I C 0.051 176.192 176.117 0.040 0.000 1.014 80 I CA -0.960 60.383 61.300 0.073 0.000 1.093 80 I CB 2.114 40.083 38.000 -0.053 0.000 1.267 80 I HN 0.290 nan 8.210 nan 0.000 0.431 81 Q N 5.405 125.234 119.800 0.048 0.000 2.256 81 Q HA 0.519 4.859 4.340 -0.000 0.000 0.254 81 Q C -1.586 174.406 176.000 -0.014 0.000 0.916 81 Q CA -0.225 55.587 55.803 0.015 0.000 0.932 81 Q CB 1.666 30.409 28.738 0.008 0.000 1.207 81 Q HN 0.467 nan 8.270 nan 0.000 0.426 82 V N 4.600 124.498 119.914 -0.028 0.000 2.715 82 V HA 0.661 4.781 4.120 -0.000 0.000 0.310 82 V C -0.298 175.766 176.094 -0.049 0.000 1.054 82 V CA -0.782 61.498 62.300 -0.033 0.000 0.928 82 V CB 2.060 33.876 31.823 -0.012 0.000 1.007 82 V HN 0.826 nan 8.190 nan 0.000 0.437 83 K N 3.002 123.382 120.400 -0.034 0.000 2.399 83 K HA 0.757 5.077 4.320 -0.000 0.000 0.260 83 K C -1.539 175.056 176.600 -0.007 0.000 1.049 83 K CA -0.858 55.405 56.287 -0.040 0.000 0.890 83 K CB 2.967 35.442 32.500 -0.041 0.000 1.430 83 K HN 0.512 nan 8.250 nan 0.000 0.459 84 L N 0.650 121.869 121.223 -0.006 0.000 2.676 84 L HA 0.371 4.711 4.340 -0.000 0.000 0.262 84 L C -1.867 175.016 176.870 0.022 0.000 0.932 84 L CA -0.718 54.130 54.840 0.013 0.000 0.932 84 L CB 1.839 43.903 42.059 0.009 0.000 1.355 84 L HN 0.320 nan 8.230 nan 0.000 0.421 85 V N 2.692 122.628 119.914 0.035 0.000 2.680 85 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 85 V C 0.160 176.268 176.094 0.024 0.000 1.052 85 V CA -0.355 61.975 62.300 0.050 0.000 0.908 85 V CB 2.042 33.919 31.823 0.089 0.000 1.001 85 V HN 0.803 nan 8.190 nan 0.000 0.431 86 S N 3.884 119.600 115.700 0.026 0.000 2.668 86 S HA 0.460 4.930 4.470 -0.000 0.000 0.244 86 S C -0.215 174.391 174.600 0.010 0.000 1.140 86 S CA -0.565 57.640 58.200 0.009 0.000 1.134 86 S CB -0.367 62.841 63.200 0.014 0.000 0.954 86 S HN 0.841 nan 8.310 nan 0.000 0.490 87 N N 0.358 119.066 118.700 0.013 0.000 3.116 87 N HA 0.177 4.917 4.740 -0.000 0.000 0.244 87 N C 0.230 175.745 175.510 0.007 0.000 1.485 87 N CA -0.694 52.362 53.050 0.010 0.000 0.884 87 N CB 1.183 39.685 38.487 0.025 0.000 1.415 87 N HN -0.024 nan 8.380 nan 0.000 0.524 88 K N 0.127 120.527 120.400 0.000 0.000 2.152 88 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 88 K C 0.058 176.675 176.600 0.028 0.000 1.048 88 K CA 1.486 57.771 56.287 -0.003 0.000 0.933 88 K CB 0.294 32.790 32.500 -0.007 0.000 0.721 88 K HN 0.290 nan 8.250 nan 0.000 0.447 89 R N -0.644 119.881 120.500 0.042 0.000 2.854 89 R HA 0.395 4.735 4.340 -0.000 0.000 0.271 89 R C -0.211 176.146 176.300 0.095 0.000 0.996 89 R CA -0.535 55.608 56.100 0.071 0.000 0.961 89 R CB 1.878 32.207 30.300 0.049 0.000 1.182 89 R HN 0.202 nan 8.270 nan 0.000 0.479 90 G N 0.038 108.921 108.800 0.138 0.000 2.600 90 G HA2 0.710 4.670 3.960 -0.000 0.000 0.303 90 G HA3 0.710 4.670 3.960 -0.000 0.000 0.303 90 G C -1.563 173.507 174.900 0.283 0.000 1.253 90 G CA -0.528 44.677 45.100 0.175 0.000 0.974 90 G HN 0.418 nan 8.290 nan 0.000 0.483 91 F N 1.214 121.200 119.950 0.060 0.000 3.228 91 F HA 0.352 4.879 4.527 -0.000 0.000 0.385 91 F C -1.104 174.723 175.800 0.045 0.000 1.247 91 F CA -1.001 57.036 58.000 0.060 0.000 1.211 91 F CB 1.174 40.205 39.000 0.052 0.000 1.719 91 F HN 0.403 nan 8.300 nan 0.000 0.630 92 N N 3.319 122.006 118.700 -0.022 0.000 2.292 92 N HA 0.259 4.999 4.740 -0.000 0.000 0.303 92 N C -1.303 174.100 175.510 -0.178 0.000 1.140 92 N CA -0.822 52.156 53.050 -0.119 0.000 0.788 92 N CB 1.731 40.191 38.487 -0.046 0.000 1.361 92 N HN 0.598 nan 8.380 nan 0.000 0.489 93 Q N 1.153 120.850 119.800 -0.171 0.000 2.327 93 Q HA 0.289 4.629 4.340 -0.000 0.000 0.254 93 Q C 0.136 176.092 176.000 -0.074 0.000 0.952 93 Q CA -0.018 55.710 55.803 -0.125 0.000 0.884 93 Q CB 0.500 29.168 28.738 -0.116 0.000 1.224 93 Q HN 0.855 nan 8.270 nan 0.000 0.422 94 I N -1.161 119.394 120.570 -0.024 0.000 4.327 94 I HA 0.531 4.701 4.170 -0.000 0.000 0.331 94 I C -0.395 175.708 176.117 -0.025 0.000 1.348 94 I CA -0.342 60.937 61.300 -0.035 0.000 1.152 94 I CB 0.977 38.952 38.000 -0.043 0.000 1.151 94 I HN 0.436 nan 8.210 nan 0.000 0.410 95 D N 2.065 122.471 120.400 0.010 0.000 2.602 95 D HA 0.246 4.886 4.640 -0.000 0.000 0.215 95 D C -1.800 174.556 176.300 0.094 0.000 1.148 95 D CA -0.288 53.710 54.000 -0.002 0.000 0.764 95 D CB 2.305 43.061 40.800 -0.074 0.000 2.364 95 D HN 0.249 nan 8.370 nan 0.000 0.484 96 K N 2.952 123.305 120.400 -0.079 0.000 2.523 96 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 96 K C -1.576 174.753 176.600 -0.451 0.000 0.932 96 K CA -0.480 55.769 56.287 -0.063 0.000 0.812 96 K CB 1.857 34.275 32.500 -0.136 0.000 1.326 96 K HN 0.484 nan 8.250 nan 0.000 0.433 97 H N 0.944 120.006 119.070 -0.013 0.000 2.917 97 H HA 0.240 4.796 4.556 -0.000 0.000 0.269 97 H C -1.346 173.872 175.328 -0.184 0.000 1.488 97 H CA -0.628 55.273 56.048 -0.245 0.000 1.173 97 H CB 0.555 29.951 29.762 -0.609 0.000 1.868 97 H HN 0.577 nan 8.280 nan 0.000 0.600 98 W N 1.593 122.954 121.300 0.101 0.000 2.449 98 W HA 0.223 4.883 4.660 -0.000 0.000 0.331 98 W C 1.356 177.964 176.519 0.149 0.000 1.119 98 W CA -0.685 56.723 57.345 0.105 0.000 1.240 98 W CB 0.901 30.385 29.460 0.039 0.000 1.251 98 W HN 0.315 nan 8.180 nan 0.000 0.576 99 L N 2.339 123.867 121.223 0.509 0.000 2.042 99 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 99 L C 2.316 179.367 176.870 0.302 0.000 1.076 99 L CA 2.119 57.242 54.840 0.473 0.000 0.749 99 L CB -2.381 39.905 42.059 0.379 0.000 0.893 99 L HN 0.795 nan 8.230 nan 0.000 0.432 100 A N -0.506 122.442 122.820 0.213 0.000 1.881 100 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 100 A C 2.347 179.938 177.584 0.012 0.000 1.215 100 A CA 2.244 54.325 52.037 0.073 0.000 0.648 100 A CB -1.261 17.750 19.000 0.017 0.000 0.832 100 A HN 0.608 nan 8.150 nan 0.000 0.455 101 H N -2.496 116.513 119.070 -0.102 0.000 2.290 101 H HA -0.234 4.322 4.556 -0.000 0.000 0.298 101 H C 2.092 177.172 175.328 -0.415 0.000 1.087 101 H CA 2.263 58.136 56.048 -0.291 0.000 1.291 101 H CB -0.213 29.311 29.762 -0.396 0.000 1.369 101 H HN 0.550 nan 8.280 nan 0.000 0.492 102 Y N 1.219 121.268 120.300 -0.418 0.000 2.151 102 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 102 Y C 3.080 178.572 175.900 -0.680 0.000 1.166 102 Y CA 1.832 59.531 58.100 -0.667 0.000 1.163 102 Y CB -0.855 37.500 38.460 -0.174 0.000 0.974 102 Y HN 0.420 nan 8.280 nan 0.000 0.511 103 Q N 0.244 119.743 119.800 -0.501 0.000 1.975 103 Q HA -0.284 4.056 4.340 -0.000 0.000 0.205 103 Q C 2.523 178.203 176.000 -0.533 0.000 0.990 103 Q CA 2.691 57.917 55.803 -0.962 0.000 0.845 103 Q CB -0.308 28.106 28.738 -0.541 0.000 0.913 103 Q HN 0.550 nan 8.270 nan 0.000 0.420 104 E N 0.617 120.613 120.200 -0.340 0.000 2.086 104 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 104 E C 1.701 178.151 176.600 -0.250 0.000 1.012 104 E CA 1.996 58.258 56.400 -0.229 0.000 0.812 104 E CB -0.950 28.664 29.700 -0.144 0.000 0.743 104 E HN 0.606 nan 8.360 nan 0.000 0.453 105 M N -1.856 117.480 119.600 -0.440 0.000 2.086 105 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 105 M C 2.111 178.352 176.300 -0.098 0.000 1.067 105 M CA 1.733 56.767 55.300 -0.443 0.000 1.116 105 M CB -0.017 31.988 32.600 -0.990 0.000 1.348 105 M HN 0.564 nan 8.290 nan 0.000 0.407 106 W N 0.008 121.271 121.300 -0.061 0.000 3.013 106 W HA 0.196 4.856 4.660 -0.000 0.000 0.280 106 W C 0.142 176.726 176.519 0.109 0.000 1.249 106 W CA -0.135 57.292 57.345 0.137 0.000 1.577 106 W CB 0.063 29.804 29.460 0.468 0.000 1.057 106 W HN 0.080 nan 8.180 nan 0.000 0.613 107 K N 0.873 121.274 120.400 0.000 0.000 4.854 107 K HA -0.215 4.105 4.320 -0.000 0.000 0.338 107 K C -0.946 175.724 176.600 0.118 0.000 1.013 107 K CA 0.832 57.112 56.287 -0.012 0.000 1.072 107 K CB -2.814 29.753 32.500 0.111 0.000 1.642 107 K HN 0.196 nan 8.250 nan 0.000 0.426 108 F N -1.203 118.795 119.950 0.079 0.000 2.576 108 F HA 0.516 5.043 4.527 -0.000 0.000 0.313 108 F C 0.295 176.059 175.800 -0.060 0.000 1.078 108 F CA -1.954 56.024 58.000 -0.037 0.000 0.921 108 F CB 0.647 39.341 39.000 -0.511 0.000 1.232 108 F HN 0.055 nan 8.300 nan 0.000 0.459 109 D N 1.951 122.494 120.400 0.238 0.000 2.694 109 D HA -0.136 4.504 4.640 -0.000 0.000 0.223 109 D C 0.253 176.645 176.300 0.153 0.000 1.158 109 D CA 1.054 55.141 54.000 0.144 0.000 0.859 109 D CB 0.784 41.634 40.800 0.084 0.000 1.210 109 D HN 0.600 nan 8.370 nan 0.000 0.506 110 D N 1.115 121.575 120.400 0.100 0.000 2.219 110 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 110 D C 1.596 177.939 176.300 0.071 0.000 0.970 110 D CA 0.732 54.785 54.000 0.088 0.000 0.851 110 D CB -0.085 40.750 40.800 0.058 0.000 0.943 110 D HN 0.395 nan 8.370 nan 0.000 0.488 111 N N 0.065 118.795 118.700 0.051 0.000 2.106 111 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 111 N C 1.568 177.073 175.510 -0.009 0.000 1.029 111 N CA 0.490 53.559 53.050 0.032 0.000 0.848 111 N CB -0.165 38.337 38.487 0.024 0.000 1.007 111 N HN 0.046 nan 8.380 nan 0.000 0.423 112 L N 0.274 121.460 121.223 -0.061 0.000 2.131 112 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 112 L C 1.859 178.604 176.870 -0.208 0.000 1.092 112 L CA 1.300 56.013 54.840 -0.213 0.000 0.759 112 L CB -1.119 40.701 42.059 -0.399 0.000 0.903 112 L HN 0.334 nan 8.230 nan 0.000 0.435 113 L N -0.049 121.164 121.223 -0.017 0.000 1.994 113 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 113 L C 2.741 179.643 176.870 0.053 0.000 1.071 113 L CA 1.958 56.865 54.840 0.112 0.000 0.745 113 L CB -0.847 41.342 42.059 0.216 0.000 0.892 113 L HN 0.340 nan 8.230 nan 0.000 0.431 114 R N -0.281 120.253 120.500 0.056 0.000 2.097 114 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 114 R C 2.356 178.728 176.300 0.119 0.000 1.135 114 R CA 2.645 58.793 56.100 0.080 0.000 0.934 114 R CB -0.587 29.788 30.300 0.125 0.000 0.846 114 R HN 0.491 nan 8.270 nan 0.000 0.431 115 I N 0.987 121.595 120.570 0.063 0.000 2.113 115 I HA -0.380 3.790 4.170 -0.000 0.000 0.242 115 I C 2.339 178.430 176.117 -0.044 0.000 1.064 115 I CA 1.577 62.843 61.300 -0.058 0.000 1.320 115 I CB -0.385 37.425 38.000 -0.317 0.000 1.028 115 I HN 0.289 nan 8.210 nan 0.000 0.406 116 L N -0.124 121.063 121.223 -0.060 0.000 2.201 116 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 116 L C 2.677 179.650 176.870 0.172 0.000 1.105 116 L CA 1.090 55.964 54.840 0.057 0.000 0.775 116 L CB -0.476 41.564 42.059 -0.031 0.000 0.913 116 L HN 0.187 nan 8.230 nan 0.000 0.440 117 R N -1.393 119.169 120.500 0.102 0.000 2.115 117 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 117 R C 2.290 178.611 176.300 0.035 0.000 1.100 117 R CA 0.697 56.831 56.100 0.057 0.000 0.980 117 R CB -0.131 30.156 30.300 -0.023 0.000 0.875 117 R HN 0.401 nan 8.270 nan 0.000 0.445 118 H N -0.963 118.220 119.070 0.189 0.000 2.363 118 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 118 H C 1.729 177.196 175.328 0.232 0.000 1.074 118 H CA 1.236 57.410 56.048 0.211 0.000 1.354 118 H CB -0.243 29.718 29.762 0.331 0.000 1.397 118 H HN 0.137 nan 8.280 nan 0.000 0.516 119 F N 2.153 122.296 119.950 0.321 0.000 2.269 119 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 119 F C 2.290 178.099 175.800 0.014 0.000 1.082 119 F CA 1.796 59.912 58.000 0.193 0.000 1.360 119 F CB -0.187 38.912 39.000 0.164 0.000 1.041 119 F HN 0.143 nan 8.300 nan 0.000 0.512 120 T N -4.049 110.444 114.554 -0.103 0.000 3.015 120 T HA 0.420 4.770 4.350 -0.000 0.000 0.250 120 T C 1.768 176.380 174.700 -0.146 0.000 1.057 120 T CA 0.588 62.556 62.100 -0.221 0.000 1.066 120 T CB 0.192 69.033 68.868 -0.045 0.000 0.959 120 T HN 0.527 nan 8.240 nan 0.000 0.488 121 G N 1.244 110.005 108.800 -0.066 0.000 2.213 121 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 121 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 121 G C 0.669 175.569 174.900 -0.000 0.000 0.992 121 G CA 0.492 45.564 45.100 -0.047 0.000 0.632 121 G HN 0.532 nan 8.290 nan 0.000 0.511 122 E N -0.433 119.787 120.200 0.035 0.000 2.219 122 E HA 0.027 4.377 4.350 -0.000 0.000 0.198 122 E C 0.731 177.327 176.600 -0.005 0.000 0.998 122 E CA 0.611 57.051 56.400 0.066 0.000 0.818 122 E CB -0.034 29.742 29.700 0.128 0.000 0.741 122 E HN 0.537 nan 8.360 nan 0.000 0.477 123 L N 1.695 122.877 121.223 -0.069 0.000 2.333 123 L HA 0.370 4.710 4.340 -0.000 0.000 0.280 123 L C -2.224 174.641 176.870 -0.008 0.000 1.004 123 L CA -2.441 52.310 54.840 -0.149 0.000 0.820 123 L CB 1.929 43.657 42.059 -0.551 0.000 1.247 123 L HN -0.055 nan 8.230 nan 0.000 0.416 124 P HA 0.181 nan 4.420 nan 0.000 0.272 124 P C -2.699 174.757 177.300 0.260 0.000 1.240 124 P CA -1.394 61.783 63.100 0.129 0.000 0.791 124 P CB -0.209 31.546 31.700 0.091 0.000 0.978 125 P HA 0.016 nan 4.420 nan 0.000 0.267 125 P C 0.951 178.316 177.300 0.108 0.000 1.200 125 P CA 0.324 63.417 63.100 -0.011 0.000 0.772 125 P CB -0.014 31.601 31.700 -0.143 0.000 0.855 126 Y N 0.465 120.727 120.300 -0.064 0.000 2.081 126 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 126 Y C 1.861 177.818 175.900 0.096 0.000 1.163 126 Y CA 0.781 58.887 58.100 0.011 0.000 1.135 126 Y CB -0.280 38.203 38.460 0.038 0.000 0.970 126 Y HN 0.533 nan 8.280 nan 0.000 0.498 127 H N -3.107 116.054 119.070 0.152 0.000 3.024 127 H HA 0.369 4.925 4.556 -0.000 0.000 0.305 127 H C 0.625 175.984 175.328 0.052 0.000 1.506 127 H CA -0.303 55.796 56.048 0.085 0.000 1.324 127 H CB 1.105 30.909 29.762 0.069 0.000 1.925 127 H HN -0.194 nan 8.280 nan 0.000 0.661 128 S N -0.584 115.131 115.700 0.026 0.000 2.446 128 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 128 S C 0.657 175.205 174.600 -0.086 0.000 1.016 128 S CA 0.600 58.779 58.200 -0.034 0.000 0.943 128 S CB -0.288 62.944 63.200 0.053 0.000 0.786 128 S HN 0.532 nan 8.310 nan 0.000 0.508 129 N N 2.548 121.265 118.700 0.027 0.000 2.802 129 N HA 0.122 4.862 4.740 -0.000 0.000 0.288 129 N C -0.411 175.082 175.510 -0.029 0.000 1.268 129 N CA -0.014 53.080 53.050 0.074 0.000 1.035 129 N CB 0.238 38.872 38.487 0.245 0.000 1.353 129 N HN 0.377 nan 8.380 nan 0.000 0.522 130 T N -3.228 111.175 114.554 -0.252 0.000 2.918 130 T HA 0.212 4.562 4.350 -0.000 0.000 0.283 130 T C 1.267 175.949 174.700 -0.030 0.000 1.001 130 T CA -0.837 61.157 62.100 -0.177 0.000 1.041 130 T CB 2.145 70.848 68.868 -0.275 0.000 1.028 130 T HN 0.026 nan 8.240 nan 0.000 0.511 131 K N 0.102 120.529 120.400 0.045 0.000 2.211 131 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 131 K C 0.307 176.994 176.600 0.144 0.000 1.047 131 K CA 1.335 57.672 56.287 0.085 0.000 0.935 131 K CB 0.145 32.684 32.500 0.065 0.000 0.728 131 K HN 0.741 nan 8.250 nan 0.000 0.452 132 D N -2.044 118.447 120.400 0.151 0.000 2.964 132 D HA 0.138 4.778 4.640 -0.000 0.000 0.234 132 D C 0.287 176.577 176.300 -0.017 0.000 1.223 132 D CA 0.060 54.114 54.000 0.091 0.000 0.889 132 D CB 1.916 42.796 40.800 0.133 0.000 1.609 132 D HN -0.026 nan 8.370 nan 0.000 0.523 133 K N 3.111 123.498 120.400 -0.022 0.000 2.097 133 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 133 K C 1.949 178.518 176.600 -0.050 0.000 1.049 133 K CA 1.563 57.826 56.287 -0.040 0.000 0.933 133 K CB -0.541 31.946 32.500 -0.021 0.000 0.717 133 K HN 0.573 nan 8.250 nan 0.000 0.442 134 R N -0.134 120.333 120.500 -0.055 0.000 2.073 134 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 134 R C 1.485 177.727 176.300 -0.097 0.000 1.120 134 R CA 1.486 57.547 56.100 -0.064 0.000 0.967 134 R CB -0.109 30.152 30.300 -0.066 0.000 0.862 134 R HN 0.623 nan 8.270 nan 0.000 0.436 135 R N -0.757 119.641 120.500 -0.170 0.000 3.288 135 R HA 0.550 4.890 4.340 -0.000 0.000 0.245 135 R C -0.745 175.376 176.300 -0.297 0.000 1.436 135 R CA -0.758 55.204 56.100 -0.231 0.000 1.036 135 R CB 0.649 30.735 30.300 -0.358 0.000 1.500 135 R HN -0.165 nan 8.270 nan 0.000 0.493 136 M N -0.068 119.303 119.600 -0.382 0.000 2.470 136 M HA 0.502 4.982 4.480 -0.000 0.000 0.285 136 M C -1.494 174.570 176.300 -0.392 0.000 1.213 136 M CA -0.492 54.566 55.300 -0.403 0.000 0.901 136 M CB 2.568 34.878 32.600 -0.484 0.000 1.718 136 M HN 0.341 nan 8.290 nan 0.000 0.469 137 F N 1.113 120.999 119.950 -0.107 0.000 2.483 137 F HA 0.412 4.939 4.527 -0.000 0.000 0.329 137 F C 1.387 177.244 175.800 0.094 0.000 1.064 137 F CA -0.897 57.177 58.000 0.123 0.000 0.986 137 F CB 0.796 39.830 39.000 0.057 0.000 1.218 137 F HN 0.558 nan 8.300 nan 0.000 0.484 138 M N 0.182 120.067 119.600 0.476 0.000 2.143 138 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 138 M C 1.741 178.197 176.300 0.259 0.000 1.071 138 M CA 1.720 57.233 55.300 0.355 0.000 1.088 138 M CB -1.609 31.067 32.600 0.127 0.000 1.360 138 M HN 0.630 nan 8.290 nan 0.000 0.404 139 T N 0.120 114.775 114.554 0.169 0.000 3.163 139 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 139 T C 1.191 175.905 174.700 0.024 0.000 1.156 139 T CA 0.710 62.860 62.100 0.083 0.000 1.072 139 T CB -0.251 68.641 68.868 0.040 0.000 0.937 139 T HN 0.526 nan 8.240 nan 0.000 0.528 140 E N -0.150 119.999 120.200 -0.085 0.000 2.498 140 E HA 0.188 4.538 4.350 -0.000 0.000 0.203 140 E C -0.413 176.028 176.600 -0.265 0.000 1.013 140 E CA -0.159 56.128 56.400 -0.188 0.000 0.927 140 E CB 0.380 29.922 29.700 -0.263 0.000 1.012 140 E HN 0.416 nan 8.360 nan 0.000 0.482 141 F N 1.918 121.882 119.950 0.024 0.000 2.408 141 F HA 0.166 4.693 4.527 -0.000 0.000 0.325 141 F C 1.392 177.227 175.800 0.058 0.000 1.082 141 F CA -1.101 56.917 58.000 0.030 0.000 1.032 141 F CB 0.799 39.807 39.000 0.014 0.000 1.259 141 F HN -0.209 nan 8.300 nan 0.000 0.503 142 S N 0.383 116.263 115.700 0.300 0.000 2.606 142 S HA 0.043 4.513 4.470 -0.000 0.000 0.257 142 S C 0.961 175.644 174.600 0.138 0.000 1.327 142 S CA -0.372 57.933 58.200 0.174 0.000 0.984 142 S CB 0.829 64.117 63.200 0.146 0.000 0.941 142 S HN 0.673 nan 8.310 nan 0.000 0.576 143 Q N 0.410 120.263 119.800 0.088 0.000 2.046 143 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 143 Q C 2.109 178.140 176.000 0.051 0.000 0.975 143 Q CA 2.201 58.041 55.803 0.063 0.000 0.836 143 Q CB -0.655 28.109 28.738 0.043 0.000 0.896 143 Q HN 0.891 nan 8.270 nan 0.000 0.428 144 E N 0.005 120.234 120.200 0.049 0.000 2.086 144 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 144 E C 1.742 178.355 176.600 0.023 0.000 1.012 144 E CA 1.780 58.201 56.400 0.035 0.000 0.812 144 E CB -0.034 29.687 29.700 0.036 0.000 0.743 144 E HN 0.546 nan 8.360 nan 0.000 0.453 145 E N -0.138 120.082 120.200 0.033 0.000 2.107 145 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 145 E C 2.258 178.820 176.600 -0.063 0.000 0.982 145 E CA 0.706 57.091 56.400 -0.024 0.000 0.809 145 E CB -0.060 29.628 29.700 -0.020 0.000 0.756 145 E HN 0.372 nan 8.360 nan 0.000 0.459 146 Q N 0.511 120.314 119.800 0.006 0.000 2.234 146 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 146 Q C 1.780 177.765 176.000 -0.025 0.000 0.980 146 Q CA 0.854 56.655 55.803 -0.002 0.000 0.869 146 Q CB -0.049 28.721 28.738 0.054 0.000 0.912 146 Q HN 0.236 nan 8.270 nan 0.000 0.436 147 N N 0.630 119.325 118.700 -0.009 0.000 2.250 147 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 147 N C 1.828 177.335 175.510 -0.005 0.000 1.017 147 N CA 0.743 53.791 53.050 -0.003 0.000 0.866 147 N CB -0.061 38.431 38.487 0.008 0.000 0.985 147 N HN 0.235 nan 8.380 nan 0.000 0.429 148 I N 0.780 121.339 120.570 -0.019 0.000 2.151 148 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 148 I C 2.004 178.111 176.117 -0.016 0.000 1.080 148 I CA 0.974 62.265 61.300 -0.015 0.000 1.339 148 I CB -0.219 37.750 38.000 -0.052 0.000 1.039 148 I HN -0.088 nan 8.210 nan 0.000 0.409 149 V N 0.964 120.828 119.914 -0.084 0.000 2.238 149 V HA -0.280 3.840 4.120 -0.000 0.000 0.235 149 V C 2.309 178.412 176.094 0.014 0.000 1.037 149 V CA 1.808 64.050 62.300 -0.096 0.000 0.991 149 V CB -0.699 31.002 31.823 -0.204 0.000 0.638 149 V HN 0.320 nan 8.190 nan 0.000 0.457 150 L N 0.841 122.056 121.223 -0.015 0.000 2.171 150 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 150 L C 2.336 179.230 176.870 0.040 0.000 1.084 150 L CA 1.758 56.608 54.840 0.016 0.000 0.771 150 L CB -0.882 41.173 42.059 -0.006 0.000 0.890 150 L HN 0.472 nan 8.230 nan 0.000 0.437 151 N N -1.321 117.407 118.700 0.047 0.000 2.270 151 N HA -0.178 4.562 4.740 -0.000 0.000 0.181 151 N C 1.491 177.042 175.510 0.070 0.000 1.016 151 N CA 1.100 54.176 53.050 0.043 0.000 0.870 151 N CB -0.235 38.276 38.487 0.040 0.000 0.979 151 N HN 0.473 nan 8.380 nan 0.000 0.431 152 W N 1.909 123.176 121.300 -0.054 0.000 2.409 152 W HA 0.110 4.770 4.660 -0.000 0.000 0.299 152 W C 1.876 178.374 176.519 -0.036 0.000 1.203 152 W CA 0.632 57.949 57.345 -0.047 0.000 1.298 152 W CB -0.305 29.106 29.460 -0.082 0.000 1.127 152 W HN -0.092 nan 8.180 nan 0.000 0.528 153 L N 0.543 121.904 121.223 0.229 0.000 2.127 153 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 153 L C 2.352 179.232 176.870 0.016 0.000 1.089 153 L CA 1.802 56.754 54.840 0.186 0.000 0.757 153 L CB -0.868 41.388 42.059 0.327 0.000 0.899 153 L HN 0.031 nan 8.230 nan 0.000 0.434 154 E N 0.716 120.883 120.200 -0.055 0.000 2.072 154 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 154 E C 2.101 178.594 176.600 -0.178 0.000 0.982 154 E CA 1.287 57.616 56.400 -0.117 0.000 0.803 154 E CB 0.031 29.678 29.700 -0.089 0.000 0.755 154 E HN 0.213 nan 8.360 nan 0.000 0.453 155 K N -0.011 120.254 120.400 -0.225 0.000 2.009 155 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 155 K C 0.430 176.820 176.600 -0.350 0.000 1.049 155 K CA 1.507 57.635 56.287 -0.265 0.000 0.929 155 K CB -0.038 32.293 32.500 -0.282 0.000 0.714 155 K HN 0.069 nan 8.250 nan 0.000 0.440 156 N N 1.205 119.558 118.700 -0.579 0.000 2.575 156 N HA 0.010 4.750 4.740 -0.000 0.000 0.275 156 N C 0.578 175.848 175.510 -0.400 0.000 1.202 156 N CA 0.023 52.700 53.050 -0.621 0.000 0.945 156 N CB 0.785 38.551 38.487 -1.202 0.000 1.247 156 N HN 0.227 nan 8.380 nan 0.000 0.510 157 R N 0.252 120.623 120.500 -0.215 0.000 2.075 157 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 157 R C 1.712 178.026 176.300 0.024 0.000 1.140 157 R CA 1.322 57.392 56.100 -0.050 0.000 0.928 157 R CB -0.281 29.919 30.300 -0.168 0.000 0.834 157 R HN -0.037 nan 8.270 nan 0.000 0.429 158 V N 1.537 121.419 119.914 -0.053 0.000 2.332 158 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 158 V C 2.324 178.407 176.094 -0.019 0.000 1.055 158 V CA 1.781 64.070 62.300 -0.019 0.000 1.038 158 V CB -0.622 31.178 31.823 -0.039 0.000 0.651 158 V HN 0.405 nan 8.190 nan 0.000 0.450 159 L N -0.161 121.010 121.223 -0.087 0.000 2.043 159 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 159 L C 2.300 179.101 176.870 -0.114 0.000 1.075 159 L CA 2.023 56.806 54.840 -0.094 0.000 0.752 159 L CB -0.440 41.511 42.059 -0.180 0.000 0.891 159 L HN 0.123 nan 8.230 nan 0.000 0.432 160 V N -0.957 118.791 119.914 -0.277 0.000 2.407 160 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 160 V C 2.365 178.416 176.094 -0.071 0.000 1.041 160 V CA 1.492 63.543 62.300 -0.415 0.000 1.040 160 V CB -0.297 31.093 31.823 -0.720 0.000 0.671 160 V HN 0.504 nan 8.190 nan 0.000 0.455 161 L N 0.616 121.917 121.223 0.130 0.000 2.046 161 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 161 L C 2.719 179.658 176.870 0.115 0.000 1.077 161 L CA 2.801 57.778 54.840 0.230 0.000 0.747 161 L CB -0.835 41.422 42.059 0.330 0.000 0.896 161 L HN 0.614 nan 8.230 nan 0.000 0.432 162 T N -3.934 110.673 114.554 0.089 0.000 2.668 162 T HA -0.183 4.167 4.350 -0.000 0.000 0.262 162 T C 1.693 176.447 174.700 0.090 0.000 1.045 162 T CA 1.265 63.408 62.100 0.072 0.000 1.152 162 T CB -0.848 68.055 68.868 0.057 0.000 0.864 162 T HN 0.258 nan 8.240 nan 0.000 0.419 163 D N 1.821 122.309 120.400 0.146 0.000 2.228 163 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 163 D C 1.979 178.355 176.300 0.125 0.000 0.988 163 D CA 1.291 55.407 54.000 0.193 0.000 0.864 163 D CB -0.388 40.667 40.800 0.424 0.000 0.928 163 D HN 0.795 nan 8.370 nan 0.000 0.469 164 I N -3.689 116.917 120.570 0.060 0.000 3.035 164 I HA -0.011 4.159 4.170 -0.000 0.000 0.271 164 I C 1.517 177.618 176.117 -0.027 0.000 1.190 164 I CA 0.275 61.544 61.300 -0.052 0.000 1.472 164 I CB 0.176 38.006 38.000 -0.284 0.000 1.116 164 I HN -0.124 nan 8.210 nan 0.000 0.443 165 L N 0.847 122.071 121.223 0.002 0.000 2.356 165 L HA 0.217 4.557 4.340 -0.000 0.000 0.193 165 L C 2.693 179.566 176.870 0.005 0.000 1.087 165 L CA 1.170 56.003 54.840 -0.012 0.000 0.817 165 L CB -1.057 40.995 42.059 -0.012 0.000 1.035 165 L HN 0.285 nan 8.230 nan 0.000 0.482 166 R N -0.172 120.341 120.500 0.021 0.000 2.052 166 R HA 0.139 4.479 4.340 -0.000 0.000 0.226 166 R C 0.803 177.132 176.300 0.049 0.000 1.145 166 R CA 1.102 57.215 56.100 0.021 0.000 0.952 166 R CB 0.059 30.367 30.300 0.013 0.000 0.847 166 R HN 0.401 nan 8.270 nan 0.000 0.431 167 G N 0.010 108.848 108.800 0.063 0.000 2.685 167 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.387 167 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.387 167 G C -1.197 173.750 174.900 0.079 0.000 1.324 167 G CA -0.264 44.885 45.100 0.081 0.000 0.878 167 G HN 0.403 nan 8.290 nan 0.000 0.527 168 R N -0.448 120.105 120.500 0.088 0.000 2.750 168 R HA 0.617 4.957 4.340 -0.000 0.000 0.281 168 R C 1.020 177.380 176.300 0.100 0.000 0.972 168 R CA 0.428 56.575 56.100 0.079 0.000 0.912 168 R CB 1.542 31.882 30.300 0.067 0.000 1.187 168 R HN 2.481 nan 8.270 nan 0.000 0.464 169 G N 0.748 109.594 108.800 0.077 0.000 2.611 169 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.301 169 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.301 169 G C -0.128 174.837 174.900 0.107 0.000 1.233 169 G CA 0.185 45.332 45.100 0.079 0.000 0.993 169 G HN 0.935 nan 8.290 nan 0.000 0.553 170 D N -0.826 119.674 120.400 0.167 0.000 2.793 170 D HA 0.448 5.088 4.640 -0.000 0.000 0.230 170 D C 1.064 177.587 176.300 0.373 0.000 1.139 170 D CA 0.970 55.113 54.000 0.239 0.000 0.838 170 D CB -0.923 40.182 40.800 0.508 0.000 1.149 170 D HN 1.726 nan 8.370 nan 0.000 0.526 171 F N -1.282 118.624 119.950 -0.073 0.000 3.091 171 F HA -0.159 4.368 4.527 -0.000 0.000 0.288 171 F C 1.536 177.355 175.800 0.032 0.000 0.907 171 F CA 0.330 58.262 58.000 -0.113 0.000 1.028 171 F CB -1.964 36.765 39.000 -0.452 0.000 1.022 171 F HN 0.906 nan 8.300 nan 0.000 0.665 172 A N 0.587 123.485 122.820 0.130 0.000 2.440 172 A HA 0.664 4.984 4.320 -0.000 0.000 0.251 172 A C 0.821 178.454 177.584 0.082 0.000 1.089 172 A CA 0.068 52.174 52.037 0.114 0.000 0.779 172 A CB 0.272 19.310 19.000 0.063 0.000 1.022 172 A HN 1.176 nan 8.150 nan 0.000 0.492 173 A N 1.295 124.163 122.820 0.079 0.000 2.520 173 A HA 0.395 4.715 4.320 -0.000 0.000 0.235 173 A C 0.730 178.311 177.584 -0.007 0.000 1.065 173 A CA 0.942 53.011 52.037 0.053 0.000 0.764 173 A CB 0.097 19.119 19.000 0.036 0.000 1.002 173 A HN 1.060 nan 8.150 nan 0.000 0.502 174 E N -0.171 120.017 120.200 -0.020 0.000 2.653 174 E HA 0.217 4.567 4.350 -0.000 0.000 0.218 174 E C -1.201 175.051 176.600 -0.580 0.000 0.911 174 E CA -0.017 56.231 56.400 -0.254 0.000 1.355 174 E CB 0.404 30.015 29.700 -0.150 0.000 1.314 174 E HN 0.696 nan 8.360 nan 0.000 0.686 175 W N -0.066 121.211 121.300 -0.039 0.000 3.425 175 W HA 0.578 5.238 4.660 -0.000 0.000 0.318 175 W C -1.251 175.221 176.519 -0.079 0.000 1.201 175 W CA -0.835 56.471 57.345 -0.065 0.000 1.212 175 W CB 1.397 30.805 29.460 -0.087 0.000 1.355 175 W HN -0.291 nan 8.180 nan 0.000 0.515 176 V N 4.258 124.243 119.914 0.118 0.000 2.513 176 V HA 0.599 4.719 4.120 -0.000 0.000 0.299 176 V C -0.613 175.467 176.094 -0.023 0.000 1.035 176 V CA -1.151 61.160 62.300 0.019 0.000 0.889 176 V CB 1.734 33.542 31.823 -0.026 0.000 0.988 176 V HN 0.547 nan 8.190 nan 0.000 0.440 177 L N 4.988 126.168 121.223 -0.073 0.000 2.406 177 L HA 0.709 5.049 4.340 -0.000 0.000 0.272 177 L C -1.201 175.615 176.870 -0.090 0.000 0.980 177 L CA -0.432 54.320 54.840 -0.147 0.000 0.831 177 L CB 1.976 43.876 42.059 -0.266 0.000 1.253 177 L HN 0.479 nan 8.230 nan 0.000 0.406 178 V N 3.394 123.249 119.914 -0.099 0.000 2.547 178 V HA 0.734 4.854 4.120 -0.000 0.000 0.299 178 V C 0.134 176.292 176.094 0.106 0.000 1.040 178 V CA -0.540 61.731 62.300 -0.049 0.000 0.913 178 V CB 1.671 33.371 31.823 -0.205 0.000 0.992 178 V HN 0.829 nan 8.190 nan 0.000 0.449 179 A N 3.725 126.598 122.820 0.089 0.000 2.323 179 A HA 0.665 4.985 4.320 -0.000 0.000 0.305 179 A C -0.515 177.004 177.584 -0.109 0.000 1.275 179 A CA -0.497 51.491 52.037 -0.081 0.000 0.804 179 A CB 0.869 19.925 19.000 0.095 0.000 1.152 179 A HN 0.826 nan 8.150 nan 0.000 0.487 180 Q N 1.597 121.303 119.800 -0.156 0.000 2.293 180 Q HA 0.657 4.997 4.340 -0.000 0.000 0.261 180 Q C -0.485 175.341 176.000 -0.291 0.000 0.960 180 Q CA -0.345 55.392 55.803 -0.110 0.000 0.882 180 Q CB 1.139 29.863 28.738 -0.025 0.000 1.275 180 Q HN 0.737 nan 8.270 nan 0.000 0.445 181 K N 2.041 122.333 120.400 -0.181 0.000 2.482 181 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 181 K C -0.533 176.012 176.600 -0.092 0.000 0.936 181 K CA 0.092 56.279 56.287 -0.167 0.000 0.791 181 K CB 1.112 33.538 32.500 -0.124 0.000 1.213 181 K HN 0.599 nan 8.250 nan 0.000 0.428 182 V N -0.786 119.078 119.914 -0.085 0.000 3.001 182 V HA 0.325 4.445 4.120 -0.000 0.000 0.228 182 V C 1.385 177.460 176.094 -0.031 0.000 1.204 182 V CA 1.799 64.067 62.300 -0.052 0.000 1.247 182 V CB 0.484 32.270 31.823 -0.060 0.000 1.093 182 V HN 0.716 nan 8.190 nan 0.000 0.504 183 S N -1.129 114.553 115.700 -0.029 0.000 2.700 183 S HA 0.441 4.911 4.470 -0.000 0.000 0.272 183 S C 0.789 175.386 174.600 -0.005 0.000 1.052 183 S CA 1.006 59.198 58.200 -0.012 0.000 1.317 183 S CB 0.308 63.502 63.200 -0.011 0.000 1.212 183 S HN 1.343 nan 8.310 nan 0.000 0.675 184 N N 1.004 119.699 118.700 -0.008 0.000 2.535 184 N HA 0.189 4.929 4.740 -0.000 0.000 0.317 184 N C 0.188 175.702 175.510 0.007 0.000 0.622 184 N CA 0.348 53.402 53.050 0.007 0.000 1.016 184 N CB -0.736 37.757 38.487 0.009 0.000 2.143 184 N HN 0.466 nan 8.380 nan 0.000 1.529 185 N N -0.017 118.678 118.700 -0.009 0.000 2.381 185 N HA 0.884 5.624 4.740 -0.000 0.000 0.254 185 N C 0.194 175.658 175.510 -0.077 0.000 1.264 185 N CA 0.672 53.714 53.050 -0.014 0.000 0.942 185 N CB 0.980 39.456 38.487 -0.018 0.000 1.190 185 N HN 2.214 nan 8.380 nan 0.000 0.495 186 A N -0.305 122.437 122.820 -0.131 0.000 2.594 186 A HA 0.608 4.928 4.320 -0.000 0.000 0.301 186 A C -0.894 176.384 177.584 -0.510 0.000 1.022 186 A CA -0.683 51.150 52.037 -0.341 0.000 0.738 186 A CB 0.931 19.680 19.000 -0.418 0.000 1.263 186 A HN 1.209 nan 8.150 nan 0.000 0.409 187 R N 0.958 121.132 120.500 -0.544 0.000 2.919 187 R HA 0.758 5.098 4.340 -0.000 0.000 0.260 187 R C -1.506 174.690 176.300 -0.173 0.000 1.067 187 R CA -0.747 55.212 56.100 -0.235 0.000 1.003 187 R CB 1.120 31.374 30.300 -0.077 0.000 1.192 187 R HN 0.847 nan 8.270 nan 0.000 0.488 188 W N 1.039 122.582 121.300 0.406 0.000 2.883 188 W HA 0.474 5.134 4.660 -0.000 0.000 0.335 188 W C -0.843 175.985 176.519 0.515 0.000 1.083 188 W CA -0.947 56.701 57.345 0.504 0.000 1.233 188 W CB 2.103 31.912 29.460 0.582 0.000 1.412 188 W HN 0.358 nan 8.180 nan 0.000 0.490 189 I N 3.949 124.783 120.570 0.440 0.000 2.545 189 I HA 0.546 4.716 4.170 -0.000 0.000 0.292 189 I C -1.614 174.470 176.117 -0.056 0.000 1.040 189 I CA -1.314 60.067 61.300 0.136 0.000 1.068 189 I CB 1.766 39.573 38.000 -0.321 0.000 1.251 189 I HN 0.245 nan 8.210 nan 0.000 0.424 190 L N 7.906 129.115 121.223 -0.024 0.000 2.372 190 L HA 0.663 5.003 4.340 -0.000 0.000 0.273 190 L C -1.201 175.715 176.870 0.075 0.000 0.989 190 L CA -0.158 54.627 54.840 -0.092 0.000 0.841 190 L CB 0.653 42.529 42.059 -0.305 0.000 1.225 190 L HN 0.509 nan 8.230 nan 0.000 0.414 191 R N 2.953 123.508 120.500 0.092 0.000 2.778 191 R HA 0.434 4.774 4.340 -0.000 0.000 0.277 191 R C -0.506 175.879 176.300 0.142 0.000 0.977 191 R CA -0.934 55.240 56.100 0.124 0.000 0.950 191 R CB 1.494 31.808 30.300 0.022 0.000 1.165 191 R HN 0.683 nan 8.270 nan 0.000 0.474 192 N N 1.224 119.919 118.700 -0.009 0.000 2.453 192 N HA -0.049 4.691 4.740 -0.000 0.000 0.253 192 N C 0.986 176.329 175.510 -0.279 0.000 1.252 192 N CA -0.073 52.705 53.050 -0.455 0.000 0.917 192 N CB 0.858 38.996 38.487 -0.582 0.000 1.117 192 N HN 0.468 nan 8.380 nan 0.000 0.442 193 I N 3.411 123.764 120.570 -0.362 0.000 2.394 193 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 193 I C 1.753 177.799 176.117 -0.119 0.000 1.136 193 I CA 1.269 62.458 61.300 -0.184 0.000 1.425 193 I CB -0.532 37.359 38.000 -0.181 0.000 1.079 193 I HN 0.611 nan 8.210 nan 0.000 0.425 194 N N 0.078 118.681 118.700 -0.162 0.000 2.166 194 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 194 N C 1.404 176.888 175.510 -0.044 0.000 1.019 194 N CA 1.295 54.288 53.050 -0.095 0.000 0.856 194 N CB -0.089 38.330 38.487 -0.113 0.000 0.993 194 N HN 0.517 nan 8.380 nan 0.000 0.426 195 E N 0.234 120.404 120.200 -0.050 0.000 2.371 195 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 195 E C 1.760 178.397 176.600 0.062 0.000 1.012 195 E CA 0.253 56.655 56.400 0.002 0.000 0.860 195 E CB 0.388 30.084 29.700 -0.007 0.000 0.811 195 E HN 0.174 nan 8.360 nan 0.000 0.502 196 V N 1.084 121.039 119.914 0.069 0.000 2.379 196 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 196 V C 2.194 178.453 176.094 0.273 0.000 1.035 196 V CA 1.109 63.523 62.300 0.190 0.000 1.035 196 V CB -0.319 31.567 31.823 0.105 0.000 0.673 196 V HN 0.236 nan 8.190 nan 0.000 0.457 197 L N 0.155 121.465 121.223 0.144 0.000 2.131 197 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 197 L C 2.638 179.586 176.870 0.131 0.000 1.092 197 L CA 1.502 56.428 54.840 0.142 0.000 0.759 197 L CB -0.655 41.445 42.059 0.068 0.000 0.903 197 L HN 0.388 nan 8.230 nan 0.000 0.435 198 Q N 0.253 120.110 119.800 0.095 0.000 1.975 198 Q HA -0.285 4.055 4.340 -0.000 0.000 0.205 198 Q C 2.087 178.125 176.000 0.063 0.000 0.990 198 Q CA 2.333 58.170 55.803 0.057 0.000 0.845 198 Q CB -0.491 28.273 28.738 0.042 0.000 0.913 198 Q HN 0.540 nan 8.270 nan 0.000 0.420 199 H N -1.086 117.978 119.070 -0.009 0.000 2.280 199 H HA -0.207 4.349 4.556 -0.000 0.000 0.294 199 H C 1.697 176.926 175.328 -0.165 0.000 1.064 199 H CA 2.672 58.645 56.048 -0.126 0.000 1.208 199 H CB -0.646 28.975 29.762 -0.235 0.000 1.365 199 H HN 0.457 nan 8.280 nan 0.000 0.511 200 Y N -0.337 120.054 120.300 0.152 0.000 2.483 200 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 200 Y C 2.690 178.608 175.900 0.030 0.000 1.143 200 Y CA 0.660 58.823 58.100 0.105 0.000 1.289 200 Y CB -0.433 38.149 38.460 0.203 0.000 0.983 200 Y HN 0.386 nan 8.280 nan 0.000 0.556 201 G N -0.131 108.744 108.800 0.126 0.000 2.404 201 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 201 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 201 G C 0.875 175.712 174.900 -0.106 0.000 1.189 201 G CA 0.485 45.595 45.100 0.016 0.000 0.789 201 G HN 0.386 nan 8.290 nan 0.000 0.533 202 S N -0.102 115.528 115.700 -0.115 0.000 2.560 202 S HA 0.469 4.939 4.470 -0.000 0.000 0.276 202 S C 0.458 174.959 174.600 -0.165 0.000 1.350 202 S CA 0.300 58.413 58.200 -0.146 0.000 1.024 202 S CB 0.734 63.845 63.200 -0.148 0.000 0.864 202 S HN 1.885 nan 8.310 nan 0.000 0.536 203 G N 0.973 109.683 108.800 -0.150 0.000 2.423 203 G HA2 0.184 4.144 3.960 -0.000 0.000 0.684 203 G HA3 0.184 4.144 3.960 -0.000 0.000 0.684 203 G C -1.398 173.418 174.900 -0.140 0.000 1.309 203 G CA -0.385 44.634 45.100 -0.135 0.000 0.950 203 G HN 1.145 nan 8.290 nan 0.000 0.587 204 D N -0.765 119.569 120.400 -0.109 0.000 2.229 204 D HA 0.450 5.090 4.640 -0.000 0.000 0.249 204 D C 0.538 176.775 176.300 -0.105 0.000 1.027 204 D CA -0.810 53.127 54.000 -0.105 0.000 0.923 204 D CB 1.816 42.573 40.800 -0.072 0.000 1.174 204 D HN 0.485 nan 8.370 nan 0.000 0.443 205 I N 1.885 122.388 120.570 -0.112 0.000 2.320 205 I HA -0.013 4.157 4.170 -0.000 0.000 0.283 205 I C 0.882 176.983 176.117 -0.027 0.000 1.086 205 I CA -0.297 60.957 61.300 -0.077 0.000 1.539 205 I CB -0.462 37.481 38.000 -0.094 0.000 1.504 205 I HN 0.303 nan 8.210 nan 0.000 0.661 206 S N 2.776 118.465 115.700 -0.019 0.000 2.686 206 S HA 0.578 5.048 4.470 -0.000 0.000 0.270 206 S C 0.098 174.700 174.600 0.004 0.000 1.194 206 S CA -0.803 57.391 58.200 -0.009 0.000 0.990 206 S CB 1.452 64.646 63.200 -0.010 0.000 1.029 206 S HN 0.288 nan 8.310 nan 0.000 0.560 207 L N 1.161 122.387 121.223 0.005 0.000 2.479 207 L HA 0.421 4.761 4.340 -0.000 0.000 0.249 207 L C 0.803 177.690 176.870 0.027 0.000 1.178 207 L CA -0.549 54.299 54.840 0.014 0.000 0.811 207 L CB 1.102 43.172 42.059 0.019 0.000 1.187 207 L HN 0.992 nan 8.230 nan 0.000 0.480 208 S N -1.021 114.707 115.700 0.047 0.000 2.621 208 S HA 0.438 4.908 4.470 -0.000 0.000 0.302 208 S C -2.064 172.561 174.600 0.040 0.000 1.093 208 S CA -1.301 56.931 58.200 0.053 0.000 1.017 208 S CB 1.687 64.939 63.200 0.086 0.000 1.077 208 S HN 0.339 nan 8.310 nan 0.000 0.517 209 P HA -0.125 nan 4.420 nan 0.000 0.217 209 P C 0.891 178.182 177.300 -0.015 0.000 1.158 209 P CA 1.394 64.493 63.100 -0.002 0.000 0.887 209 P CB 0.049 31.742 31.700 -0.010 0.000 0.792 210 R N -1.761 118.738 120.500 -0.002 0.000 2.335 210 R HA 0.287 4.627 4.340 -0.000 0.000 0.223 210 R C 0.805 177.098 176.300 -0.013 0.000 0.940 210 R CA 0.636 56.705 56.100 -0.051 0.000 1.086 210 R CB -0.417 29.867 30.300 -0.027 0.000 1.073 210 R HN 0.211 nan 8.270 nan 0.000 0.504 211 G N 0.562 109.414 108.800 0.087 0.000 2.164 211 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.212 211 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.212 211 G C -0.059 175.075 174.900 0.390 0.000 1.031 211 G CA 0.130 45.359 45.100 0.216 0.000 0.730 211 G HN 0.311 nan 8.290 nan 0.000 0.501 212 S N -1.317 114.552 115.700 0.281 0.000 2.894 212 S HA 0.869 5.339 4.470 -0.000 0.000 0.298 212 S C 0.038 174.690 174.600 0.088 0.000 1.054 212 S CA -0.593 57.792 58.200 0.309 0.000 0.903 212 S CB 1.147 64.565 63.200 0.363 0.000 1.356 212 S HN 0.509 nan 8.310 nan 0.000 0.626 213 I N 1.828 122.436 120.570 0.063 0.000 2.499 213 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 213 I C -1.378 174.780 176.117 0.069 0.000 1.048 213 I CA -0.635 60.670 61.300 0.007 0.000 1.062 213 I CB 1.796 39.743 38.000 -0.089 0.000 1.238 213 I HN 0.376 nan 8.210 nan 0.000 0.426 214 N N 5.058 123.804 118.700 0.077 0.000 2.437 214 N HA 0.262 5.002 4.740 -0.000 0.000 0.243 214 N C -0.940 174.654 175.510 0.140 0.000 1.041 214 N CA -0.224 52.888 53.050 0.104 0.000 0.940 214 N CB 0.621 39.143 38.487 0.058 0.000 1.133 214 N HN 0.436 nan 8.380 nan 0.000 0.506 215 F N 3.695 123.664 119.950 0.032 0.000 2.425 215 F HA 0.461 4.988 4.527 -0.000 0.000 0.354 215 F C 1.267 177.105 175.800 0.062 0.000 1.162 215 F CA 0.063 58.089 58.000 0.043 0.000 1.250 215 F CB -0.562 38.490 39.000 0.086 0.000 1.579 215 F HN 0.631 nan 8.300 nan 0.000 0.589 216 G N 5.147 113.849 108.800 -0.163 0.000 2.556 216 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.283 216 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.283 216 G C 0.857 175.758 174.900 0.002 0.000 1.177 216 G CA 0.134 45.151 45.100 -0.139 0.000 0.978 216 G HN 0.587 nan 8.290 nan 0.000 0.554 217 R N -0.039 120.484 120.500 0.039 0.000 2.391 217 R HA 0.367 4.707 4.340 -0.000 0.000 0.249 217 R C 0.256 176.729 176.300 0.289 0.000 0.957 217 R CA 0.164 56.313 56.100 0.081 0.000 1.093 217 R CB 0.339 30.573 30.300 -0.110 0.000 1.156 217 R HN 0.280 nan 8.270 nan 0.000 0.526 218 V N 0.526 120.644 119.914 0.341 0.000 2.850 218 V HA 0.311 4.431 4.120 -0.000 0.000 0.315 218 V C 0.442 176.726 176.094 0.317 0.000 1.064 218 V CA -0.527 62.014 62.300 0.401 0.000 0.979 218 V CB 2.148 34.279 31.823 0.512 0.000 1.039 218 V HN 0.013 nan 8.190 nan 0.000 0.452 219 T N 3.969 118.685 114.554 0.271 0.000 2.856 219 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 219 T C -0.493 174.223 174.700 0.028 0.000 1.008 219 T CA -0.182 62.033 62.100 0.193 0.000 0.997 219 T CB 0.983 70.027 68.868 0.293 0.000 0.992 219 T HN 0.417 nan 8.240 nan 0.000 0.454 220 I N 4.069 124.610 120.570 -0.049 0.000 2.411 220 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 220 I C 0.082 176.226 176.117 0.045 0.000 1.012 220 I CA -0.808 60.329 61.300 -0.271 0.000 1.119 220 I CB 1.304 39.040 38.000 -0.441 0.000 1.261 220 I HN 0.635 nan 8.210 nan 0.000 0.448 221 Q N 6.092 125.918 119.800 0.043 0.000 2.633 221 Q HA 0.587 4.927 4.340 -0.000 0.000 0.292 221 Q C -0.701 175.249 176.000 -0.084 0.000 1.089 221 Q CA -1.200 54.672 55.803 0.115 0.000 0.811 221 Q CB 2.105 30.898 28.738 0.092 0.000 1.472 221 Q HN 0.590 nan 8.270 nan 0.000 0.464 222 R N 0.707 121.000 120.500 -0.345 0.000 2.390 222 R HA 0.076 4.416 4.340 -0.000 0.000 0.291 222 R C 0.672 176.860 176.300 -0.187 0.000 1.070 222 R CA -0.306 55.571 56.100 -0.373 0.000 1.014 222 R CB 0.860 30.837 30.300 -0.538 0.000 1.007 222 R HN 0.740 nan 8.270 nan 0.000 0.466 223 K N 3.635 123.946 120.400 -0.148 0.000 2.001 223 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 223 K C 0.455 176.994 176.600 -0.100 0.000 1.050 223 K CA 2.060 58.275 56.287 -0.120 0.000 0.934 223 K CB -0.891 31.519 32.500 -0.151 0.000 0.718 223 K HN 0.984 nan 8.250 nan 0.000 0.443 224 G N -1.736 106.999 108.800 -0.108 0.000 2.915 224 G HA2 0.168 4.128 3.960 -0.000 0.000 0.337 224 G HA3 0.168 4.128 3.960 -0.000 0.000 0.337 224 G C 0.680 175.547 174.900 -0.054 0.000 1.477 224 G CA 0.145 45.199 45.100 -0.077 0.000 0.916 224 G HN 1.184 nan 8.290 nan 0.000 0.550 225 G N -0.067 108.713 108.800 -0.033 0.000 2.512 225 G HA2 0.169 4.129 3.960 -0.000 0.000 0.254 225 G HA3 0.169 4.129 3.960 -0.000 0.000 0.254 225 G C 0.331 175.217 174.900 -0.025 0.000 1.199 225 G CA 1.034 46.122 45.100 -0.021 0.000 0.941 225 G HN 2.531 nan 8.290 nan 0.000 0.569 226 D N 0.446 120.832 120.400 -0.023 0.000 2.751 226 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 226 D C 1.058 177.352 176.300 -0.009 0.000 1.149 226 D CA 1.627 55.615 54.000 -0.021 0.000 0.682 226 D CB -1.258 39.521 40.800 -0.035 0.000 1.068 226 D HN 0.988 nan 8.370 nan 0.000 0.429 227 N N -1.529 117.168 118.700 -0.005 0.000 2.717 227 N HA -0.295 4.445 4.740 -0.000 0.000 0.248 227 N C 1.173 176.683 175.510 0.000 0.000 1.099 227 N CA 2.332 55.382 53.050 -0.000 0.000 0.843 227 N CB -1.033 37.456 38.487 0.002 0.000 1.155 227 N HN 0.901 nan 8.380 nan 0.000 0.580 228 G N -0.504 108.293 108.800 -0.003 0.000 2.175 228 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 228 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 228 G C 0.061 174.966 174.900 0.008 0.000 0.982 228 G CA 0.361 45.460 45.100 -0.001 0.000 0.641 228 G HN 0.498 nan 8.290 nan 0.000 0.527 229 R N 0.891 121.397 120.500 0.010 0.000 2.446 229 R HA 0.255 4.595 4.340 -0.000 0.000 0.314 229 R C 1.480 177.806 176.300 0.043 0.000 1.003 229 R CA 0.440 56.555 56.100 0.025 0.000 1.018 229 R CB 0.403 30.715 30.300 0.021 0.000 0.945 229 R HN 0.540 nan 8.270 nan 0.000 0.419 230 E N 1.947 122.190 120.200 0.073 0.000 2.368 230 E HA -0.355 3.995 4.350 -0.000 0.000 0.222 230 E C 0.994 177.693 176.600 0.165 0.000 1.099 230 E CA 2.315 58.792 56.400 0.130 0.000 0.885 230 E CB 0.084 29.889 29.700 0.174 0.000 0.754 230 E HN 0.770 nan 8.360 nan 0.000 0.466 231 T N -2.292 112.332 114.554 0.117 0.000 3.093 231 T HA -0.025 4.325 4.350 -0.000 0.000 0.270 231 T C 1.488 176.076 174.700 -0.186 0.000 1.170 231 T CA 0.855 62.914 62.100 -0.069 0.000 1.072 231 T CB -0.175 68.656 68.868 -0.061 0.000 0.863 231 T HN 0.295 nan 8.240 nan 0.000 0.562 232 A N 1.667 124.440 122.820 -0.078 0.000 2.208 232 A HA 0.150 4.470 4.320 -0.000 0.000 0.209 232 A C 1.926 179.448 177.584 -0.103 0.000 1.161 232 A CA 0.143 52.126 52.037 -0.091 0.000 0.782 232 A CB -0.195 18.775 19.000 -0.050 0.000 0.816 232 A HN 0.483 nan 8.150 nan 0.000 0.477 233 N N -0.319 118.339 118.700 -0.071 0.000 2.268 233 N HA 0.196 4.936 4.740 -0.000 0.000 0.204 233 N C 0.023 175.496 175.510 -0.062 0.000 1.124 233 N CA 0.163 53.203 53.050 -0.016 0.000 0.838 233 N CB 0.134 38.705 38.487 0.140 0.000 0.994 233 N HN 0.508 nan 8.380 nan 0.000 0.489 234 M N 0.524 119.952 119.600 -0.286 0.000 2.227 234 M HA 0.195 4.675 4.480 -0.000 0.000 0.316 234 M C -0.055 176.189 176.300 -0.094 0.000 1.144 234 M CA -0.717 54.382 55.300 -0.335 0.000 1.121 234 M CB 1.133 33.347 32.600 -0.644 0.000 1.440 234 M HN -0.109 nan 8.290 nan 0.000 0.473 235 L N 2.044 123.316 121.223 0.082 0.000 2.307 235 L HA 0.363 4.703 4.340 -0.000 0.000 0.282 235 L C -0.598 176.393 176.870 0.202 0.000 1.051 235 L CA 0.222 55.151 54.840 0.149 0.000 0.804 235 L CB 1.164 43.380 42.059 0.262 0.000 1.197 235 L HN 0.701 nan 8.230 nan 0.000 0.431 236 Q N 3.261 123.116 119.800 0.092 0.000 2.394 236 Q HA 0.492 4.832 4.340 -0.000 0.000 0.273 236 Q C -1.838 174.222 176.000 0.099 0.000 1.089 236 Q CA -0.682 55.210 55.803 0.149 0.000 0.812 236 Q CB 1.685 30.427 28.738 0.007 0.000 1.353 236 Q HN 0.562 nan 8.270 nan 0.000 0.438 237 F N 1.553 121.511 119.950 0.013 0.000 2.458 237 F HA 0.603 5.130 4.527 -0.000 0.000 0.330 237 F C 0.161 175.940 175.800 -0.034 0.000 1.082 237 F CA -0.519 57.492 58.000 0.017 0.000 0.995 237 F CB 1.559 40.577 39.000 0.030 0.000 1.170 237 F HN 0.315 nan 8.300 nan 0.000 0.478 238 K N 3.083 123.570 120.400 0.145 0.000 2.512 238 K HA 0.757 5.077 4.320 -0.000 0.000 0.263 238 K C -0.991 175.718 176.600 0.182 0.000 0.966 238 K CA -0.639 55.660 56.287 0.020 0.000 0.851 238 K CB 3.238 35.600 32.500 -0.229 0.000 1.395 238 K HN 0.757 nan 8.250 nan 0.000 0.440 239 I N -2.757 117.916 120.570 0.171 0.000 3.334 239 I HA 0.456 4.626 4.170 -0.000 0.000 0.316 239 I C -1.446 174.875 176.117 0.340 0.000 1.251 239 I CA -0.800 60.672 61.300 0.288 0.000 0.929 239 I CB 2.590 40.644 38.000 0.089 0.000 1.317 239 I HN 0.277 nan 8.210 nan 0.000 0.479 240 D N 2.581 123.236 120.400 0.425 0.000 2.461 240 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 240 D C -2.213 174.283 176.300 0.327 0.000 1.094 240 D CA -1.941 52.262 54.000 0.338 0.000 0.868 240 D CB 1.966 42.936 40.800 0.283 0.000 1.062 240 D HN 0.290 nan 8.370 nan 0.000 0.530 241 P HA -0.009 nan 4.420 nan 0.000 0.251 241 P C 1.100 178.460 177.300 0.100 0.000 1.251 241 P CA 0.719 63.895 63.100 0.127 0.000 0.763 241 P CB 0.216 31.943 31.700 0.045 0.000 1.067 242 T N -4.588 110.077 114.554 0.185 0.000 3.039 242 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 242 T C 1.560 176.388 174.700 0.213 0.000 1.052 242 T CA 0.237 62.509 62.100 0.287 0.000 1.125 242 T CB -0.644 68.381 68.868 0.262 0.000 0.908 242 T HN 0.063 nan 8.240 nan 0.000 0.473 243 E N 0.666 120.940 120.200 0.124 0.000 2.448 243 E HA -0.055 4.295 4.350 -0.000 0.000 0.203 243 E C 1.411 177.873 176.600 -0.230 0.000 1.046 243 E CA 0.382 56.792 56.400 0.017 0.000 0.871 243 E CB -0.208 29.545 29.700 0.089 0.000 0.790 243 E HN 0.298 nan 8.360 nan 0.000 0.545 244 L N -0.816 120.283 121.223 -0.206 0.000 2.418 244 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 244 L C 1.272 177.994 176.870 -0.246 0.000 1.125 244 L CA 1.006 55.657 54.840 -0.314 0.000 0.835 244 L CB -0.033 41.860 42.059 -0.276 0.000 0.953 244 L HN 0.056 nan 8.230 nan 0.000 0.454 245 F N -0.305 119.629 119.950 -0.027 0.000 2.558 245 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 245 F C 1.929 177.734 175.800 0.007 0.000 1.119 245 F CA 0.895 58.900 58.000 0.009 0.000 1.451 245 F CB -0.126 38.885 39.000 0.019 0.000 1.091 245 F HN 0.262 nan 8.300 nan 0.000 0.563 246 D N -0.065 120.424 120.400 0.147 0.000 2.470 246 D HA 0.135 4.775 4.640 -0.000 0.000 0.238 246 D C 1.734 178.066 176.300 0.054 0.000 1.054 246 D CA 0.787 54.847 54.000 0.100 0.000 0.896 246 D CB -0.880 39.975 40.800 0.092 0.000 1.118 246 D HN 0.091 nan 8.370 nan 0.000 0.497 247 I N 0.000 120.570 120.570 -0.001 0.000 2.984 247 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 247 I CA 0.000 61.302 61.300 0.003 0.000 1.566 247 I CB 0.000 37.922 38.000 -0.130 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494