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 1ff3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFDKKHLVS PADALPGRNT PMPVATLHAV NGHSMTNVPD GMEIAIFAMG DATA SEQUENCE XFWGVERLFW QLPGVYSTAA GYTGGYTPNP TYREVCSGDT GHAEAVRIVY DATA SEQUENCE DPSVISYEQL LQVFWENHDP AQGMRQGNDH GTQYRSAIYP LTPEQDAAAR DATA SEQUENCE ASLERFQAAM LAADDDRHIT TEIANATPFY YAEDDHQQYL HKNPYGYCGI DATA SEQUENCE GGIGVCLPPE A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 2 L N 3.737 125.035 121.223 0.125 0.000 2.638 2 L HA 0.505 4.847 4.340 0.002 0.000 0.232 2 L C -0.049 176.992 176.870 0.284 0.000 1.099 2 L CA 0.098 55.047 54.840 0.181 0.000 0.883 2 L CB 0.152 42.325 42.059 0.192 0.000 1.136 2 L HN 0.687 nan 8.230 nan 0.000 0.492 3 F N -3.689 116.248 119.950 -0.022 0.000 2.773 3 F HA 0.464 4.992 4.527 0.002 0.000 0.314 3 F C -1.185 174.606 175.800 -0.016 0.000 1.160 3 F CA -1.855 56.122 58.000 -0.039 0.000 0.920 3 F CB 0.418 39.388 39.000 -0.049 0.000 1.323 3 F HN -0.155 nan 8.300 nan 0.000 0.457 4 D N 1.062 121.390 120.400 -0.121 0.000 2.735 4 D HA -0.179 4.463 4.640 0.002 0.000 0.235 4 D C -0.752 175.460 176.300 -0.148 0.000 1.175 4 D CA 0.826 54.728 54.000 -0.163 0.000 0.683 4 D CB -0.470 40.146 40.800 -0.306 0.000 1.008 4 D HN 0.674 nan 8.370 nan 0.000 0.416 5 K N 0.403 120.758 120.400 -0.075 0.000 2.174 5 K HA 0.243 4.564 4.320 0.002 0.000 0.275 5 K C 1.456 178.049 176.600 -0.012 0.000 1.015 5 K CA -0.445 55.824 56.287 -0.031 0.000 0.933 5 K CB 1.379 33.883 32.500 0.006 0.000 1.025 5 K HN 0.052 nan 8.250 nan 0.000 0.463 6 K N 1.006 121.398 120.400 -0.013 0.000 2.305 6 K HA 0.014 4.335 4.320 0.002 0.000 0.199 6 K C 0.370 176.832 176.600 -0.229 0.000 1.047 6 K CA 0.698 56.918 56.287 -0.113 0.000 0.976 6 K CB 0.126 32.520 32.500 -0.178 0.000 0.765 6 K HN 0.493 nan 8.250 nan 0.000 0.474 7 H N 0.732 119.806 119.070 0.007 0.000 2.458 7 H HA 0.141 4.698 4.556 0.002 0.000 0.330 7 H C -0.639 174.700 175.328 0.019 0.000 1.111 7 H CA -1.032 55.026 56.048 0.016 0.000 1.245 7 H CB 1.553 31.320 29.762 0.010 0.000 1.456 7 H HN -0.078 nan 8.280 nan 0.000 0.488 8 L N 3.538 124.836 121.223 0.125 0.000 2.410 8 L HA 0.021 4.362 4.340 0.002 0.000 0.273 8 L C 0.280 177.222 176.870 0.119 0.000 1.144 8 L CA 0.173 55.074 54.840 0.101 0.000 0.863 8 L CB 0.628 42.746 42.059 0.100 0.000 1.140 8 L HN 0.381 nan 8.230 nan 0.000 0.463 9 V N 5.474 125.454 119.914 0.109 0.000 2.843 9 V HA 0.241 4.362 4.120 0.002 0.000 0.305 9 V C 0.566 176.734 176.094 0.124 0.000 1.065 9 V CA 0.297 62.656 62.300 0.097 0.000 1.116 9 V CB 1.309 33.181 31.823 0.082 0.000 0.968 9 V HN 1.090 nan 8.190 nan 0.000 0.487 10 S N 5.541 121.257 115.700 0.027 0.000 2.632 10 S HA 0.455 4.927 4.470 0.002 0.000 0.271 10 S C -1.767 172.684 174.600 -0.248 0.000 1.260 10 S CA -0.858 57.304 58.200 -0.062 0.000 1.010 10 S CB 1.192 64.354 63.200 -0.064 0.000 0.965 10 S HN 0.653 nan 8.310 nan 0.000 0.534 11 P HA -0.071 nan 4.420 nan 0.000 0.216 11 P C 1.510 178.592 177.300 -0.362 0.000 1.153 11 P CA 1.991 64.588 63.100 -0.838 0.000 0.858 11 P CB -0.207 31.038 31.700 -0.757 0.000 0.789 12 A N -0.579 122.107 122.820 -0.223 0.000 2.015 12 A HA -0.168 4.154 4.320 0.002 0.000 0.219 12 A C 1.752 179.281 177.584 -0.092 0.000 1.163 12 A CA 1.755 53.715 52.037 -0.128 0.000 0.646 12 A CB -0.994 17.951 19.000 -0.093 0.000 0.806 12 A HN 0.108 nan 8.150 nan 0.000 0.448 13 D N -0.327 120.020 120.400 -0.088 0.000 2.360 13 D HA 0.293 4.935 4.640 0.002 0.000 0.210 13 D C 0.891 177.172 176.300 -0.032 0.000 1.047 13 D CA 0.673 54.644 54.000 -0.048 0.000 0.854 13 D CB -0.067 40.713 40.800 -0.033 0.000 0.936 13 D HN 0.407 nan 8.370 nan 0.000 0.514 14 A N 0.940 123.737 122.820 -0.038 0.000 2.483 14 A HA 0.194 4.516 4.320 0.002 0.000 0.238 14 A C 0.523 178.106 177.584 -0.000 0.000 1.070 14 A CA -0.193 51.851 52.037 0.012 0.000 0.770 14 A CB 0.122 19.171 19.000 0.081 0.000 1.008 14 A HN 0.189 nan 8.150 nan 0.000 0.497 15 L N 3.490 124.714 121.223 0.001 0.000 2.485 15 L HA 0.089 4.430 4.340 0.002 0.000 0.275 15 L C -0.760 176.106 176.870 -0.008 0.000 1.207 15 L CA -1.109 53.725 54.840 -0.011 0.000 0.855 15 L CB 0.406 42.452 42.059 -0.021 0.000 1.114 15 L HN 0.661 nan 8.230 nan 0.000 0.485 16 P HA -0.100 nan 4.420 nan 0.000 0.218 16 P C 0.875 178.166 177.300 -0.016 0.000 1.149 16 P CA 1.378 64.472 63.100 -0.009 0.000 0.817 16 P CB 0.273 31.967 31.700 -0.010 0.000 0.785 17 G N 1.279 110.062 108.800 -0.028 0.000 2.539 17 G HA2 -0.218 3.743 3.960 0.002 0.000 0.256 17 G HA3 -0.218 3.743 3.960 0.002 0.000 0.256 17 G C -0.399 174.478 174.900 -0.040 0.000 1.233 17 G CA 0.312 45.382 45.100 -0.050 0.000 0.936 17 G HN 0.737 nan 8.290 nan 0.000 0.571 18 R N -1.386 119.083 120.500 -0.051 0.000 2.733 18 R HA 0.544 4.885 4.340 0.002 0.000 0.272 18 R C 0.272 176.560 176.300 -0.020 0.000 1.029 18 R CA -0.531 55.553 56.100 -0.027 0.000 0.888 18 R CB 0.311 30.599 30.300 -0.021 0.000 1.251 18 R HN 0.428 nan 8.270 nan 0.000 0.464 19 N N -0.156 118.546 118.700 0.003 0.000 2.405 19 N HA 0.004 4.746 4.740 0.002 0.000 0.175 19 N C -0.401 175.126 175.510 0.029 0.000 1.051 19 N CA 0.730 53.793 53.050 0.022 0.000 0.899 19 N CB 0.432 38.934 38.487 0.025 0.000 1.000 19 N HN 0.486 nan 8.380 nan 0.000 0.451 20 T N 4.471 119.036 114.554 0.019 0.000 2.799 20 T HA 0.155 4.506 4.350 0.002 0.000 0.296 20 T C -2.210 172.509 174.700 0.033 0.000 0.947 20 T CA -0.894 61.221 62.100 0.024 0.000 1.141 20 T CB 1.549 70.428 68.868 0.017 0.000 0.891 20 T HN 0.163 nan 8.240 nan 0.000 0.533 21 P HA 0.228 nan 4.420 nan 0.000 0.277 21 P C -0.268 177.067 177.300 0.058 0.000 1.240 21 P CA -0.841 62.302 63.100 0.073 0.000 0.798 21 P CB 0.617 32.362 31.700 0.075 0.000 0.979 22 M N 3.773 123.425 119.600 0.086 0.000 2.252 22 M HA 0.220 4.701 4.480 0.002 0.000 0.348 22 M C -2.278 174.043 176.300 0.035 0.000 1.334 22 M CA -1.561 53.790 55.300 0.084 0.000 1.071 22 M CB -0.715 31.974 32.600 0.148 0.000 1.763 22 M HN 0.151 nan 8.290 nan 0.000 0.452 23 P HA 0.219 nan 4.420 nan 0.000 0.271 23 P C -1.398 175.888 177.300 -0.022 0.000 1.220 23 P CA -0.263 62.834 63.100 -0.006 0.000 0.768 23 P CB 0.559 32.263 31.700 0.006 0.000 0.848 24 V N 2.543 122.411 119.914 -0.076 0.000 2.680 24 V HA 0.619 4.740 4.120 0.002 0.000 0.309 24 V C 0.344 176.392 176.094 -0.077 0.000 1.052 24 V CA -1.137 61.104 62.300 -0.100 0.000 0.908 24 V CB 1.768 33.417 31.823 -0.289 0.000 1.001 24 V HN 0.667 nan 8.190 nan 0.000 0.431 25 A N 2.824 125.613 122.820 -0.050 0.000 2.466 25 A HA 0.365 4.686 4.320 0.002 0.000 0.238 25 A C 1.367 178.923 177.584 -0.047 0.000 1.074 25 A CA 0.503 52.513 52.037 -0.047 0.000 0.774 25 A CB 0.090 19.058 19.000 -0.052 0.000 1.015 25 A HN 0.937 nan 8.150 nan 0.000 0.498 26 T N 1.221 115.753 114.554 -0.037 0.000 2.857 26 T HA 0.081 4.432 4.350 0.002 0.000 0.266 26 T C 0.606 175.303 174.700 -0.006 0.000 1.048 26 T CA 1.095 63.181 62.100 -0.023 0.000 1.139 26 T CB -0.368 68.490 68.868 -0.017 0.000 0.874 26 T HN 0.436 nan 8.240 nan 0.000 0.455 27 L N 0.227 121.439 121.223 -0.017 0.000 2.333 27 L HA 0.433 4.774 4.340 0.002 0.000 0.269 27 L C 0.058 176.908 176.870 -0.034 0.000 1.010 27 L CA -1.232 53.601 54.840 -0.010 0.000 0.818 27 L CB 1.405 43.451 42.059 -0.022 0.000 1.306 27 L HN 0.194 nan 8.230 nan 0.000 0.430 28 H N 1.074 120.054 119.070 -0.149 0.000 2.803 28 H HA 0.108 4.666 4.556 0.003 0.000 0.330 28 H C 0.528 175.672 175.328 -0.307 0.000 1.057 28 H CA 0.445 56.356 56.048 -0.228 0.000 1.458 28 H CB 1.948 31.542 29.762 -0.279 0.000 1.470 28 H HN 0.822 nan 8.280 nan 0.000 0.560 29 A N 4.878 127.386 122.820 -0.520 0.000 1.972 29 A HA -0.102 4.219 4.320 0.002 0.000 0.219 29 A C 2.273 179.496 177.584 -0.603 0.000 1.169 29 A CA 1.441 53.210 52.037 -0.446 0.000 0.635 29 A CB -0.279 18.473 19.000 -0.414 0.000 0.810 29 A HN 0.525 nan 8.150 nan 0.000 0.446 30 V N 1.177 120.644 119.914 -0.744 0.000 2.300 30 V HA -0.133 3.988 4.120 0.002 0.000 0.241 30 V C 1.878 177.716 176.094 -0.428 0.000 1.034 30 V CA 1.930 63.712 62.300 -0.862 0.000 1.021 30 V CB -0.917 30.322 31.823 -0.974 0.000 0.662 30 V HN 0.859 nan 8.190 nan 0.000 0.458 31 N N 0.025 118.502 118.700 -0.372 0.000 2.205 31 N HA 0.241 4.982 4.740 0.002 0.000 0.201 31 N C 1.281 176.471 175.510 -0.534 0.000 1.128 31 N CA 0.704 53.431 53.050 -0.539 0.000 0.867 31 N CB 0.638 38.601 38.487 -0.872 0.000 0.996 31 N HN 0.438 nan 8.380 nan 0.000 0.503 32 G N -0.391 108.227 108.800 -0.303 0.000 2.166 32 G HA2 -0.334 3.628 3.960 0.002 0.000 0.260 32 G HA3 -0.334 3.628 3.960 0.002 0.000 0.260 32 G C -0.344 174.507 174.900 -0.082 0.000 0.986 32 G CA 0.534 45.536 45.100 -0.164 0.000 0.683 32 G HN 0.680 nan 8.290 nan 0.000 0.527 33 H N -0.005 118.926 119.070 -0.231 0.000 2.546 33 H HA 0.511 5.068 4.556 0.002 0.000 0.365 33 H C 0.948 176.159 175.328 -0.195 0.000 1.220 33 H CA -0.081 55.749 56.048 -0.362 0.000 1.386 33 H CB 1.000 30.125 29.762 -1.061 0.000 1.510 33 H HN 0.214 nan 8.280 nan 0.000 0.591 34 S N 1.126 116.878 115.700 0.087 0.000 2.549 34 S HA -0.056 4.416 4.470 0.002 0.000 0.286 34 S C 1.279 175.954 174.600 0.126 0.000 1.314 34 S CA -0.697 57.582 58.200 0.131 0.000 1.062 34 S CB 0.345 63.666 63.200 0.201 0.000 0.865 34 S HN 0.509 nan 8.310 nan 0.000 0.498 35 M N 3.925 123.591 119.600 0.109 0.000 2.619 35 M HA 0.018 4.499 4.480 0.002 0.000 0.251 35 M C 1.671 178.097 176.300 0.210 0.000 1.106 35 M CA 1.054 56.450 55.300 0.160 0.000 1.086 35 M CB -1.307 31.358 32.600 0.108 0.000 1.465 35 M HN 0.951 nan 8.290 nan 0.000 0.506 36 T N -4.282 110.361 114.554 0.147 0.000 3.105 36 T HA 0.121 4.472 4.350 0.002 0.000 0.257 36 T C 0.874 175.644 174.700 0.118 0.000 0.949 36 T CA -0.365 61.820 62.100 0.141 0.000 0.959 36 T CB 0.066 68.957 68.868 0.039 0.000 1.205 36 T HN 0.105 nan 8.240 nan 0.000 0.496 37 N N 1.669 120.436 118.700 0.112 0.000 2.395 37 N HA 0.142 4.884 4.740 0.002 0.000 0.246 37 N C -0.915 174.619 175.510 0.041 0.000 1.246 37 N CA 0.215 53.305 53.050 0.066 0.000 0.879 37 N CB 0.868 39.392 38.487 0.060 0.000 1.098 37 N HN 0.220 nan 8.380 nan 0.000 0.444 38 V N 5.467 125.343 119.914 -0.064 0.000 2.325 38 V HA 0.303 4.425 4.120 0.002 0.000 0.280 38 V C -2.024 173.925 176.094 -0.241 0.000 1.016 38 V CA -1.545 60.667 62.300 -0.147 0.000 0.818 38 V CB 1.163 32.917 31.823 -0.114 0.000 1.019 38 V HN 0.688 nan 8.190 nan 0.000 0.434 39 P HA -0.006 nan 4.420 nan 0.000 0.264 39 P C -0.184 176.959 177.300 -0.261 0.000 1.179 39 P CA 0.070 62.936 63.100 -0.390 0.000 0.763 39 P CB 0.378 31.712 31.700 -0.610 0.000 0.806 40 D N 1.610 121.896 120.400 -0.191 0.000 2.533 40 D HA 0.229 4.870 4.640 0.002 0.000 0.236 40 D C 1.508 177.717 176.300 -0.152 0.000 1.137 40 D CA 2.199 56.111 54.000 -0.147 0.000 0.867 40 D CB -0.105 40.628 40.800 -0.111 0.000 1.170 40 D HN 0.609 nan 8.370 nan 0.000 0.474 41 G N 2.717 111.432 108.800 -0.142 0.000 2.241 41 G HA2 -0.272 3.689 3.960 0.002 0.000 0.244 41 G HA3 -0.272 3.689 3.960 0.002 0.000 0.244 41 G C 0.544 175.335 174.900 -0.181 0.000 0.998 41 G CA 0.326 45.345 45.100 -0.136 0.000 0.621 41 G HN 0.511 nan 8.290 nan 0.000 0.519 42 M N 0.483 119.948 119.600 -0.225 0.000 2.267 42 M HA 0.620 5.102 4.480 0.002 0.000 0.303 42 M C 0.475 176.565 176.300 -0.350 0.000 1.164 42 M CA 0.097 55.217 55.300 -0.299 0.000 1.060 42 M CB 1.007 33.427 32.600 -0.301 0.000 1.455 42 M HN 0.275 nan 8.290 nan 0.000 0.483 43 E N 0.325 120.190 120.200 -0.558 0.000 2.423 43 E HA 0.656 5.007 4.350 0.002 0.000 0.269 43 E C -1.421 174.926 176.600 -0.422 0.000 0.948 43 E CA -0.799 55.280 56.400 -0.535 0.000 0.802 43 E CB 2.730 32.041 29.700 -0.649 0.000 1.339 43 E HN 0.474 nan 8.360 nan 0.000 0.445 44 I N 0.957 121.420 120.570 -0.179 0.000 2.530 44 I HA 0.615 4.786 4.170 0.002 0.000 0.297 44 I C -0.768 175.378 176.117 0.048 0.000 1.011 44 I CA -0.706 60.567 61.300 -0.045 0.000 1.107 44 I CB 1.877 39.798 38.000 -0.132 0.000 1.285 44 I HN 0.465 nan 8.210 nan 0.000 0.436 45 A N 7.075 129.898 122.820 0.005 0.000 2.414 45 A HA 0.875 5.196 4.320 0.002 0.000 0.306 45 A C -1.004 176.274 177.584 -0.510 0.000 1.054 45 A CA -0.452 51.445 52.037 -0.232 0.000 0.724 45 A CB 1.283 20.164 19.000 -0.197 0.000 1.267 45 A HN 0.638 nan 8.150 nan 0.000 0.418 46 I N 1.778 121.952 120.570 -0.661 0.000 2.466 46 I HA 0.569 4.741 4.170 0.002 0.000 0.289 46 I C -1.410 174.338 176.117 -0.616 0.000 1.026 46 I CA -0.235 60.765 61.300 -0.500 0.000 1.078 46 I CB 1.693 39.567 38.000 -0.210 0.000 1.249 46 I HN 0.556 nan 8.210 nan 0.000 0.429 47 F N 3.798 123.715 119.950 -0.055 0.000 2.603 47 F HA 0.787 5.315 4.527 0.002 0.000 0.317 47 F C 0.015 175.906 175.800 0.150 0.000 1.066 47 F CA -0.926 57.054 58.000 -0.033 0.000 0.941 47 F CB 2.061 41.021 39.000 -0.066 0.000 1.291 47 F HN 0.355 nan 8.300 nan 0.000 0.472 48 A N 2.320 125.384 122.820 0.407 0.000 2.332 48 A HA 0.780 5.101 4.320 0.002 0.000 0.300 48 A C -0.652 177.050 177.584 0.197 0.000 1.153 48 A CA -0.434 51.799 52.037 0.326 0.000 0.764 48 A CB 0.787 20.000 19.000 0.355 0.000 1.174 48 A HN 0.873 nan 8.150 nan 0.000 0.467 49 M N 2.166 121.816 119.600 0.084 0.000 2.540 49 M HA 0.406 4.888 4.480 0.002 0.000 0.404 49 M C 0.528 176.839 176.300 0.018 0.000 1.133 49 M CA 0.779 55.953 55.300 -0.210 0.000 0.900 49 M CB 1.158 33.483 32.600 -0.458 0.000 1.540 49 M HN 1.319 nan 8.290 nan 0.000 0.539 53 W N 2.656 124.209 121.300 0.422 0.000 2.354 53 W HA 0.290 4.951 4.660 0.002 0.000 0.315 53 W C 2.503 178.930 176.519 -0.153 0.000 1.206 53 W CA 2.469 59.895 57.345 0.136 0.000 1.290 53 W CB -1.397 28.036 29.460 -0.045 0.000 1.152 53 W HN 0.236 nan 8.180 nan 0.000 0.489 54 G N -0.226 108.516 108.800 -0.097 0.000 2.421 54 G HA2 -0.114 3.847 3.960 0.002 0.000 0.217 54 G HA3 -0.114 3.847 3.960 0.002 0.000 0.217 54 G C 1.560 176.458 174.900 -0.003 0.000 1.143 54 G CA 1.254 46.266 45.100 -0.146 0.000 0.784 54 G HN 0.099 nan 8.290 nan 0.000 0.541 55 V N 0.539 120.527 119.914 0.123 0.000 2.343 55 V HA -0.161 3.961 4.120 0.002 0.000 0.247 55 V C 2.563 178.762 176.094 0.176 0.000 1.051 55 V CA 2.101 64.489 62.300 0.146 0.000 1.036 55 V CB -0.361 31.625 31.823 0.272 0.000 0.654 55 V HN 0.465 nan 8.190 nan 0.000 0.451 56 E N 0.230 120.544 120.200 0.190 0.000 2.077 56 E HA -0.269 4.082 4.350 0.002 0.000 0.193 56 E C 2.477 178.932 176.600 -0.242 0.000 0.989 56 E CA 1.387 57.912 56.400 0.208 0.000 0.800 56 E CB -0.073 29.837 29.700 0.349 0.000 0.746 56 E HN 0.470 nan 8.360 nan 0.000 0.452 57 R N 0.451 120.464 120.500 -0.811 0.000 2.096 57 R HA -0.171 4.170 4.340 0.002 0.000 0.235 57 R C 2.563 178.218 176.300 -1.075 0.000 1.127 57 R CA 1.125 56.108 56.100 -1.861 0.000 0.968 57 R CB -0.295 29.354 30.300 -1.085 0.000 0.861 57 R HN 0.190 nan 8.270 nan 0.000 0.440 58 L N 0.168 121.051 121.223 -0.567 0.000 2.042 58 L HA -0.142 4.200 4.340 0.002 0.000 0.210 58 L C 1.605 178.166 176.870 -0.515 0.000 1.076 58 L CA 1.835 56.370 54.840 -0.508 0.000 0.749 58 L CB -0.397 41.333 42.059 -0.548 0.000 0.893 58 L HN 0.129 nan 8.230 nan 0.000 0.432 59 F N -1.431 118.411 119.950 -0.180 0.000 2.219 59 F HA -0.060 4.468 4.527 0.002 0.000 0.294 59 F C 2.015 177.843 175.800 0.047 0.000 1.086 59 F CA 1.299 59.277 58.000 -0.037 0.000 1.330 59 F CB -1.115 37.917 39.000 0.054 0.000 1.047 59 F HN 0.391 nan 8.300 nan 0.000 0.495 60 W N 0.978 122.408 121.300 0.216 0.000 2.525 60 W HA -0.060 4.601 4.660 0.002 0.000 0.259 60 W C 1.325 177.877 176.519 0.055 0.000 1.253 60 W CA 0.618 58.030 57.345 0.112 0.000 1.262 60 W CB -1.546 27.994 29.460 0.133 0.000 1.122 60 W HN 0.109 nan 8.180 nan 0.000 0.607 61 Q N 0.761 120.626 119.800 0.108 0.000 2.451 61 Q HA 0.139 4.480 4.340 0.002 0.000 0.206 61 Q C 0.472 176.524 176.000 0.085 0.000 0.947 61 Q CA 0.176 56.050 55.803 0.118 0.000 0.937 61 Q CB -0.061 28.643 28.738 -0.056 0.000 1.025 61 Q HN 0.317 nan 8.270 nan 0.000 0.511 62 L N 2.257 123.535 121.223 0.092 0.000 2.331 62 L HA 0.274 4.615 4.340 0.002 0.000 0.278 62 L C -2.188 174.754 176.870 0.119 0.000 1.106 62 L CA -2.123 52.770 54.840 0.088 0.000 0.824 62 L CB 0.328 42.450 42.059 0.104 0.000 1.142 62 L HN -0.205 nan 8.230 nan 0.000 0.443 63 P HA 0.126 nan 4.420 nan 0.000 0.268 63 P C 0.722 178.098 177.300 0.127 0.000 1.204 63 P CA 0.486 63.648 63.100 0.103 0.000 0.768 63 P CB 1.023 32.770 31.700 0.079 0.000 0.842 64 G N 1.364 110.250 108.800 0.145 0.000 2.232 64 G HA2 -0.197 3.764 3.960 0.002 0.000 0.226 64 G HA3 -0.197 3.764 3.960 0.002 0.000 0.226 64 G C -0.028 175.007 174.900 0.224 0.000 0.996 64 G CA -0.299 44.904 45.100 0.172 0.000 0.626 64 G HN 0.512 nan 8.290 nan 0.000 0.509 65 V N 2.103 122.151 119.914 0.223 0.000 2.389 65 V HA 0.404 4.525 4.120 0.002 0.000 0.264 65 V C 1.162 177.396 176.094 0.234 0.000 1.049 65 V CA 0.194 62.644 62.300 0.251 0.000 0.932 65 V CB 0.890 32.861 31.823 0.246 0.000 1.011 65 V HN 0.382 nan 8.190 nan 0.000 0.475 66 Y N 5.001 125.368 120.300 0.111 0.000 2.206 66 Y HA 0.051 4.602 4.550 0.002 0.000 0.292 66 Y C 1.318 177.292 175.900 0.123 0.000 1.123 66 Y CA 1.086 59.244 58.100 0.096 0.000 1.142 66 Y CB 0.486 38.921 38.460 -0.042 0.000 1.006 66 Y HN 0.708 nan 8.280 nan 0.000 0.518 67 S N -1.055 114.652 115.700 0.012 0.000 2.596 67 S HA 0.670 5.142 4.470 0.002 0.000 0.270 67 S C -0.675 173.962 174.600 0.063 0.000 1.155 67 S CA -0.213 57.903 58.200 -0.141 0.000 0.827 67 S CB 1.887 65.047 63.200 -0.066 0.000 1.130 67 S HN 0.464 nan 8.310 nan 0.000 0.467 68 T N -1.893 112.774 114.554 0.187 0.000 2.883 68 T HA 0.903 5.254 4.350 0.002 0.000 0.301 68 T C -0.763 174.073 174.700 0.226 0.000 1.158 68 T CA -0.550 61.694 62.100 0.241 0.000 1.007 68 T CB 1.312 70.442 68.868 0.436 0.000 1.186 68 T HN 2.041 nan 8.240 nan 0.000 0.499 69 A N 0.837 123.698 122.820 0.067 0.000 2.488 69 A HA 0.878 5.200 4.320 0.002 0.000 0.295 69 A C -0.211 177.366 177.584 -0.012 0.000 1.045 69 A CA -0.596 51.455 52.037 0.024 0.000 0.703 69 A CB 1.140 20.106 19.000 -0.058 0.000 1.271 69 A HN 1.674 nan 8.150 nan 0.000 0.400 70 A N 1.010 123.754 122.820 -0.127 0.000 2.388 70 A HA 0.836 5.157 4.320 0.002 0.000 0.257 70 A C 0.682 177.979 177.584 -0.478 0.000 1.095 70 A CA 0.524 52.269 52.037 -0.485 0.000 0.791 70 A CB 0.420 18.749 19.000 -1.119 0.000 1.029 70 A HN 2.421 nan 8.150 nan 0.000 0.489 71 G N -0.219 108.312 108.800 -0.448 0.000 2.634 71 G HA2 0.570 4.531 3.960 0.002 0.000 0.309 71 G HA3 0.570 4.531 3.960 0.002 0.000 0.309 71 G C -1.918 172.533 174.900 -0.748 0.000 1.299 71 G CA -0.505 44.052 45.100 -0.905 0.000 0.798 71 G HN 0.584 nan 8.290 nan 0.000 0.490 72 Y N -0.796 119.205 120.300 -0.498 0.000 2.406 72 Y HA 0.825 5.376 4.550 0.003 0.000 0.340 72 Y C 0.448 176.042 175.900 -0.510 0.000 0.975 72 Y CA -0.931 56.962 58.100 -0.344 0.000 1.056 72 Y CB 2.540 40.787 38.460 -0.355 0.000 1.210 72 Y HN 0.712 nan 8.280 nan 0.000 0.448 73 T N -0.048 114.435 114.554 -0.117 0.000 2.749 73 T HA 0.499 4.850 4.350 0.002 0.000 0.310 73 T C 0.419 175.104 174.700 -0.025 0.000 1.496 73 T CA 0.019 62.043 62.100 -0.127 0.000 1.006 73 T CB 1.111 69.798 68.868 -0.302 0.000 1.457 73 T HN 1.273 nan 8.240 nan 0.000 0.497 74 G N 0.096 108.791 108.800 -0.175 0.000 2.179 74 G HA2 -0.109 3.853 3.960 0.002 0.000 0.260 74 G HA3 -0.109 3.853 3.960 0.002 0.000 0.260 74 G C 0.693 175.477 174.900 -0.194 0.000 0.977 74 G CA 0.700 45.695 45.100 -0.174 0.000 0.641 74 G HN 1.189 nan 8.290 nan 0.000 0.533 75 G N -1.421 107.215 108.800 -0.273 0.000 2.782 75 G HA2 0.610 4.571 3.960 0.002 0.000 0.201 75 G HA3 0.610 4.571 3.960 0.002 0.000 0.201 75 G C 0.425 174.688 174.900 -1.060 0.000 1.374 75 G CA 0.257 44.719 45.100 -1.064 0.000 1.039 75 G HN 0.218 nan 8.290 nan 0.000 0.576 76 Y N -0.883 119.109 120.300 -0.514 0.000 2.638 76 Y HA 0.259 4.810 4.550 0.002 0.000 0.275 76 Y C 1.708 177.557 175.900 -0.085 0.000 1.122 76 Y CA -0.176 57.814 58.100 -0.182 0.000 1.266 76 Y CB -0.475 37.912 38.460 -0.121 0.000 1.317 76 Y HN 0.149 nan 8.280 nan 0.000 0.501 77 T N 5.670 120.220 114.554 -0.007 0.000 2.793 77 T HA 0.094 4.445 4.350 0.002 0.000 0.289 77 T C -2.545 172.174 174.700 0.031 0.000 0.956 77 T CA -0.985 61.144 62.100 0.049 0.000 1.177 77 T CB 0.376 69.250 68.868 0.010 0.000 0.897 77 T HN -0.010 nan 8.240 nan 0.000 0.533 78 P HA 0.081 nan 4.420 nan 0.000 0.276 78 P C -0.124 176.823 177.300 -0.588 0.000 1.230 78 P CA -0.378 62.494 63.100 -0.379 0.000 0.776 78 P CB 0.444 32.105 31.700 -0.066 0.000 0.888 79 N N -0.245 117.717 118.700 -1.230 0.000 2.688 79 N HA -0.117 4.624 4.740 0.002 0.000 0.258 79 N C -1.934 173.396 175.510 -0.301 0.000 1.016 79 N CA 0.456 53.164 53.050 -0.571 0.000 0.747 79 N CB -1.358 37.016 38.487 -0.189 0.000 0.895 79 N HN 0.468 nan 8.380 nan 0.000 0.543 80 P HA 0.116 nan 4.420 nan 0.000 0.274 80 P C 0.323 177.540 177.300 -0.138 0.000 1.246 80 P CA -0.012 62.964 63.100 -0.208 0.000 0.795 80 P CB 0.819 32.374 31.700 -0.241 0.000 1.006 81 T N -2.160 112.320 114.554 -0.123 0.000 2.944 81 T HA 0.180 4.531 4.350 0.002 0.000 0.284 81 T C 0.987 175.629 174.700 -0.096 0.000 1.010 81 T CA -0.395 61.706 62.100 0.002 0.000 1.025 81 T CB 0.454 69.351 68.868 0.047 0.000 1.079 81 T HN 0.330 nan 8.240 nan 0.000 0.516 82 Y N 1.251 121.555 120.300 0.006 0.000 2.128 82 Y HA -0.131 4.421 4.550 0.002 0.000 0.284 82 Y C 2.899 178.755 175.900 -0.073 0.000 1.154 82 Y CA 2.042 60.150 58.100 0.012 0.000 1.149 82 Y CB -0.276 38.366 38.460 0.304 0.000 0.976 82 Y HN 0.770 nan 8.280 nan 0.000 0.505 83 R N 0.405 120.912 120.500 0.011 0.000 2.083 83 R HA -0.206 4.136 4.340 0.002 0.000 0.237 83 R C 2.107 178.312 176.300 -0.159 0.000 1.137 83 R CA 2.190 58.235 56.100 -0.092 0.000 0.951 83 R CB -0.299 30.000 30.300 -0.001 0.000 0.851 83 R HN 0.509 nan 8.270 nan 0.000 0.434 84 E N -0.296 119.819 120.200 -0.141 0.000 2.077 84 E HA -0.164 4.187 4.350 0.002 0.000 0.193 84 E C 2.046 178.524 176.600 -0.203 0.000 0.989 84 E CA 1.549 57.863 56.400 -0.143 0.000 0.800 84 E CB -0.003 29.623 29.700 -0.122 0.000 0.746 84 E HN 0.179 nan 8.360 nan 0.000 0.452 85 V N 0.946 120.659 119.914 -0.335 0.000 2.343 85 V HA -0.282 3.839 4.120 0.002 0.000 0.247 85 V C 2.381 178.270 176.094 -0.343 0.000 1.051 85 V CA 1.484 63.559 62.300 -0.374 0.000 1.036 85 V CB -0.399 31.045 31.823 -0.632 0.000 0.654 85 V HN 0.462 nan 8.190 nan 0.000 0.451 86 C N 0.687 119.730 119.300 -0.428 0.000 2.432 86 C HA -0.087 4.374 4.460 0.002 0.000 0.282 86 C C 3.190 178.113 174.990 -0.111 0.000 1.388 86 C CA 1.104 59.915 59.018 -0.345 0.000 1.777 86 C CB -1.201 26.266 27.740 -0.455 0.000 1.882 86 C HN 0.781 nan 8.230 nan 0.000 0.520 87 S N 0.282 115.925 115.700 -0.094 0.000 2.423 87 S HA 0.119 4.590 4.470 0.002 0.000 0.231 87 S C 1.719 176.314 174.600 -0.010 0.000 1.014 87 S CA 1.741 59.942 58.200 0.002 0.000 0.965 87 S CB -0.523 62.664 63.200 -0.021 0.000 0.785 87 S HN 1.128 nan 8.310 nan 0.000 0.495 88 G N 0.939 109.700 108.800 -0.066 0.000 2.175 88 G HA2 -0.196 3.766 3.960 0.002 0.000 0.244 88 G HA3 -0.196 3.766 3.960 0.002 0.000 0.244 88 G C 0.238 175.118 174.900 -0.032 0.000 0.982 88 G CA 0.309 45.375 45.100 -0.056 0.000 0.641 88 G HN 0.550 nan 8.290 nan 0.000 0.527 89 D N 0.520 120.901 120.400 -0.031 0.000 2.325 89 D HA 0.156 4.798 4.640 0.002 0.000 0.225 89 D C 2.235 178.528 176.300 -0.013 0.000 1.096 89 D CA 1.270 55.263 54.000 -0.012 0.000 0.844 89 D CB 0.111 40.905 40.800 -0.010 0.000 0.925 89 D HN 0.635 nan 8.370 nan 0.000 0.513 90 T N -4.300 110.227 114.554 -0.046 0.000 2.990 90 T HA 0.300 4.652 4.350 0.002 0.000 0.249 90 T C 1.772 176.352 174.700 -0.200 0.000 1.039 90 T CA 0.698 62.751 62.100 -0.078 0.000 1.036 90 T CB 0.728 69.576 68.868 -0.035 0.000 0.994 90 T HN 0.115 nan 8.240 nan 0.000 0.489 91 G N 1.408 110.119 108.800 -0.150 0.000 2.179 91 G HA2 -0.231 3.730 3.960 0.002 0.000 0.260 91 G HA3 -0.231 3.730 3.960 0.002 0.000 0.260 91 G C 0.064 174.780 174.900 -0.306 0.000 0.977 91 G CA 0.226 45.192 45.100 -0.224 0.000 0.641 91 G HN 0.730 nan 8.290 nan 0.000 0.533 92 H N 0.646 119.631 119.070 -0.141 0.000 2.607 92 H HA 0.633 5.191 4.556 0.002 0.000 0.367 92 H C 0.693 175.988 175.328 -0.055 0.000 1.181 92 H CA 0.718 56.708 56.048 -0.096 0.000 1.402 92 H CB 1.395 31.128 29.762 -0.048 0.000 1.474 92 H HN 0.614 nan 8.280 nan 0.000 0.596 93 A N 1.851 124.775 122.820 0.174 0.000 2.340 93 A HA 0.309 4.630 4.320 0.002 0.000 0.331 93 A C -0.041 177.647 177.584 0.173 0.000 1.140 93 A CA -0.741 51.377 52.037 0.135 0.000 0.801 93 A CB 0.878 20.014 19.000 0.227 0.000 1.234 93 A HN 0.748 nan 8.150 nan 0.000 0.469 94 E N 0.312 120.573 120.200 0.103 0.000 2.344 94 E HA 0.444 4.795 4.350 0.002 0.000 0.270 94 E C 0.121 176.905 176.600 0.305 0.000 1.021 94 E CA 0.212 56.723 56.400 0.184 0.000 0.887 94 E CB 1.033 30.631 29.700 -0.170 0.000 0.997 94 E HN 0.774 nan 8.360 nan 0.000 0.429 95 A N 2.719 125.775 122.820 0.393 0.000 2.564 95 A HA 0.705 5.026 4.320 0.002 0.000 0.288 95 A C -1.269 176.542 177.584 0.378 0.000 1.164 95 A CA -0.632 51.630 52.037 0.375 0.000 0.712 95 A CB 1.667 20.875 19.000 0.346 0.000 1.303 95 A HN 0.350 nan 8.150 nan 0.000 0.418 96 V N 0.809 120.879 119.914 0.260 0.000 2.638 96 V HA 0.527 4.648 4.120 0.002 0.000 0.306 96 V C -0.040 175.926 176.094 -0.213 0.000 1.052 96 V CA -0.600 61.756 62.300 0.094 0.000 0.885 96 V CB 1.669 33.572 31.823 0.134 0.000 0.999 96 V HN 0.901 nan 8.190 nan 0.000 0.424 97 R N 4.806 124.986 120.500 -0.534 0.000 2.221 97 R HA 0.659 5.001 4.340 0.002 0.000 0.327 97 R C -1.283 174.787 176.300 -0.384 0.000 1.033 97 R CA -0.357 55.251 56.100 -0.819 0.000 0.887 97 R CB 0.647 30.039 30.300 -1.514 0.000 1.057 97 R HN 0.708 nan 8.270 nan 0.000 0.455 98 I N 4.995 125.389 120.570 -0.294 0.000 2.389 98 I HA 0.242 4.413 4.170 0.002 0.000 0.288 98 I C -0.597 175.549 176.117 0.048 0.000 0.999 98 I CA -1.038 60.199 61.300 -0.107 0.000 1.129 98 I CB 2.115 40.004 38.000 -0.186 0.000 1.288 98 I HN 0.288 nan 8.210 nan 0.000 0.444 99 V N 7.413 127.395 119.914 0.114 0.000 2.350 99 V HA 0.355 4.477 4.120 0.002 0.000 0.276 99 V C -0.658 175.583 176.094 0.245 0.000 1.028 99 V CA -0.475 61.907 62.300 0.138 0.000 0.860 99 V CB 0.634 32.560 31.823 0.173 0.000 0.990 99 V HN 0.598 nan 8.190 nan 0.000 0.453 100 Y N 1.704 122.033 120.300 0.050 0.000 2.570 100 Y HA 0.766 5.317 4.550 0.002 0.000 0.345 100 Y C -0.610 175.314 175.900 0.040 0.000 1.014 100 Y CA -2.107 56.040 58.100 0.077 0.000 1.063 100 Y CB 1.374 39.893 38.460 0.098 0.000 1.272 100 Y HN 0.484 nan 8.280 nan 0.000 0.477 101 D N 3.901 124.365 120.400 0.106 0.000 2.412 101 D HA 0.277 4.919 4.640 0.002 0.000 0.224 101 D C -1.853 174.512 176.300 0.108 0.000 1.093 101 D CA -2.732 51.267 54.000 -0.001 0.000 0.850 101 D CB 1.600 42.420 40.800 0.033 0.000 1.046 101 D HN 0.449 nan 8.370 nan 0.000 0.507 102 P HA -0.141 nan 4.420 nan 0.000 0.226 102 P C 0.945 178.318 177.300 0.121 0.000 1.146 102 P CA 0.670 63.870 63.100 0.166 0.000 0.773 102 P CB 0.190 31.932 31.700 0.070 0.000 0.772 103 S N -1.948 113.792 115.700 0.067 0.000 2.562 103 S HA 0.056 4.527 4.470 0.002 0.000 0.221 103 S C 1.640 176.282 174.600 0.069 0.000 0.975 103 S CA 0.255 58.487 58.200 0.054 0.000 0.918 103 S CB -0.755 62.459 63.200 0.023 0.000 0.772 103 S HN 0.010 nan 8.310 nan 0.000 0.531 104 V N 0.341 120.312 119.914 0.095 0.000 2.911 104 V HA 0.525 4.647 4.120 0.002 0.000 0.237 104 V C 0.533 176.698 176.094 0.118 0.000 1.156 104 V CA 0.308 62.667 62.300 0.097 0.000 1.180 104 V CB 0.228 32.111 31.823 0.100 0.000 0.932 104 V HN 0.590 nan 8.190 nan 0.000 0.483 105 I N 1.035 121.705 120.570 0.168 0.000 2.534 105 I HA 0.488 4.659 4.170 0.002 0.000 0.288 105 I C 0.063 176.311 176.117 0.219 0.000 1.077 105 I CA -0.289 61.108 61.300 0.162 0.000 1.051 105 I CB 2.035 40.127 38.000 0.152 0.000 1.234 105 I HN 0.314 nan 8.210 nan 0.000 0.425 106 S N 5.592 121.386 115.700 0.157 0.000 2.669 106 S HA 0.172 4.643 4.470 0.002 0.000 0.270 106 S C 0.803 175.478 174.600 0.124 0.000 1.225 106 S CA -0.266 58.053 58.200 0.198 0.000 0.991 106 S CB 0.983 64.274 63.200 0.152 0.000 0.987 106 S HN 0.720 nan 8.310 nan 0.000 0.552 107 Y N 0.952 121.293 120.300 0.068 0.000 2.224 107 Y HA -0.065 4.486 4.550 0.002 0.000 0.289 107 Y C 2.401 178.320 175.900 0.032 0.000 1.146 107 Y CA 2.236 60.312 58.100 -0.041 0.000 1.182 107 Y CB -0.512 37.996 38.460 0.080 0.000 0.983 107 Y HN 0.911 nan 8.280 nan 0.000 0.524 108 E N 0.285 120.511 120.200 0.045 0.000 2.110 108 E HA -0.227 4.124 4.350 0.002 0.000 0.193 108 E C 2.065 178.645 176.600 -0.035 0.000 0.988 108 E CA 1.867 58.264 56.400 -0.005 0.000 0.804 108 E CB -0.262 29.483 29.700 0.075 0.000 0.745 108 E HN 0.650 nan 8.360 nan 0.000 0.458 109 Q N -0.405 119.389 119.800 -0.010 0.000 2.167 109 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 109 Q C 2.305 178.281 176.000 -0.040 0.000 0.970 109 Q CA 1.188 56.989 55.803 -0.004 0.000 0.855 109 Q CB -0.059 28.694 28.738 0.025 0.000 0.911 109 Q HN 0.352 nan 8.270 nan 0.000 0.438 110 L N 0.191 121.353 121.223 -0.102 0.000 2.093 110 L HA -0.176 4.165 4.340 0.002 0.000 0.208 110 L C 2.211 178.959 176.870 -0.203 0.000 1.085 110 L CA 0.797 55.588 54.840 -0.082 0.000 0.755 110 L CB -0.317 41.682 42.059 -0.101 0.000 0.904 110 L HN 0.267 nan 8.230 nan 0.000 0.435 111 L N -0.521 120.539 121.223 -0.271 0.000 2.083 111 L HA -0.249 4.093 4.340 0.002 0.000 0.209 111 L C 2.705 179.614 176.870 0.064 0.000 1.083 111 L CA 1.234 55.964 54.840 -0.183 0.000 0.752 111 L CB -0.458 41.563 42.059 -0.063 0.000 0.899 111 L HN 0.390 nan 8.230 nan 0.000 0.433 112 Q N 0.026 119.859 119.800 0.055 0.000 2.084 112 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 112 Q C 2.240 178.253 176.000 0.021 0.000 0.978 112 Q CA 1.961 57.821 55.803 0.096 0.000 0.844 112 Q CB 0.045 28.816 28.738 0.055 0.000 0.898 112 Q HN 0.341 nan 8.270 nan 0.000 0.426 113 V N 0.821 120.700 119.914 -0.059 0.000 2.295 113 V HA -0.242 3.879 4.120 0.002 0.000 0.246 113 V C 2.040 178.000 176.094 -0.223 0.000 1.049 113 V CA 1.965 64.172 62.300 -0.154 0.000 1.024 113 V CB -0.868 30.831 31.823 -0.206 0.000 0.648 113 V HN 0.456 nan 8.190 nan 0.000 0.447 114 F N 0.067 119.744 119.950 -0.455 0.000 2.046 114 F HA -0.241 4.287 4.527 0.002 0.000 0.297 114 F C 2.068 177.586 175.800 -0.470 0.000 1.123 114 F CA 1.922 59.523 58.000 -0.664 0.000 1.199 114 F CB -0.519 37.751 39.000 -1.217 0.000 0.972 114 F HN 0.161 nan 8.300 nan 0.000 0.474 115 W N 0.788 121.915 121.300 -0.289 0.000 2.402 115 W HA -0.077 4.584 4.660 0.002 0.000 0.286 115 W C 2.064 178.220 176.519 -0.604 0.000 1.221 115 W CA 1.223 58.176 57.345 -0.653 0.000 1.257 115 W CB -0.301 28.731 29.460 -0.713 0.000 1.120 115 W HN 0.101 nan 8.180 nan 0.000 0.551 116 E N -0.649 119.509 120.200 -0.070 0.000 2.474 116 E HA 0.024 4.376 4.350 0.002 0.000 0.195 116 E C 0.765 177.331 176.600 -0.057 0.000 1.039 116 E CA 0.155 56.560 56.400 0.008 0.000 0.881 116 E CB -0.067 29.671 29.700 0.063 0.000 0.970 116 E HN 0.306 nan 8.360 nan 0.000 0.486 117 N N 1.190 119.814 118.700 -0.127 0.000 2.235 117 N HA 0.027 4.768 4.740 0.002 0.000 0.231 117 N C -0.569 174.904 175.510 -0.063 0.000 1.177 117 N CA 0.164 53.141 53.050 -0.122 0.000 0.874 117 N CB 0.695 39.060 38.487 -0.203 0.000 1.097 117 N HN 0.296 nan 8.380 nan 0.000 0.518 118 H N -1.840 117.061 119.070 -0.281 0.000 3.003 118 H HA 0.219 4.776 4.556 0.002 0.000 0.327 118 H C -1.950 173.254 175.328 -0.206 0.000 1.353 118 H CA -0.533 55.367 56.048 -0.247 0.000 1.142 118 H CB 0.869 30.439 29.762 -0.321 0.000 1.864 118 H HN -0.239 nan 8.280 nan 0.000 0.529 119 D N 2.618 122.797 120.400 -0.369 0.000 2.380 119 D HA 0.180 4.821 4.640 0.002 0.000 0.230 119 D C -1.760 174.243 176.300 -0.494 0.000 1.154 119 D CA -2.067 51.734 54.000 -0.331 0.000 0.859 119 D CB 1.421 42.138 40.800 -0.138 0.000 1.045 119 D HN 0.364 nan 8.370 nan 0.000 0.495 120 P HA 0.160 nan 4.420 nan 0.000 0.256 120 P C -0.093 177.204 177.300 -0.005 0.000 1.384 120 P CA 0.038 62.955 63.100 -0.304 0.000 0.879 120 P CB 0.325 31.931 31.700 -0.156 0.000 1.403 121 A N -0.176 122.638 122.820 -0.010 0.000 2.674 121 A HA 0.264 4.586 4.320 0.002 0.000 0.286 121 A C 1.163 178.764 177.584 0.029 0.000 0.980 121 A CA -0.182 51.879 52.037 0.040 0.000 1.028 121 A CB -0.037 18.996 19.000 0.056 0.000 1.199 121 A HN 0.004 nan 8.150 nan 0.000 0.499 122 Q N -0.432 119.376 119.800 0.013 0.000 2.247 122 Q HA 0.346 4.687 4.340 0.002 0.000 0.211 122 Q C 1.300 177.316 176.000 0.026 0.000 0.861 122 Q CA 0.256 56.064 55.803 0.008 0.000 0.949 122 Q CB 0.809 29.532 28.738 -0.025 0.000 1.115 122 Q HN 0.957 nan 8.270 nan 0.000 0.507 123 G N 2.001 110.829 108.800 0.047 0.000 2.531 123 G HA2 -0.304 3.657 3.960 0.002 0.000 0.274 123 G HA3 -0.304 3.657 3.960 0.002 0.000 0.274 123 G C 0.167 175.099 174.900 0.053 0.000 1.159 123 G CA -0.037 45.095 45.100 0.053 0.000 0.969 123 G HN 0.214 nan 8.290 nan 0.000 0.554 124 M N 2.947 122.570 119.600 0.038 0.000 3.706 124 M HA 0.385 4.866 4.480 0.002 0.000 0.204 124 M C 0.891 177.236 176.300 0.075 0.000 1.455 124 M CA 0.612 55.941 55.300 0.049 0.000 1.659 124 M CB -1.518 31.087 32.600 0.008 0.000 1.076 124 M HN 0.815 nan 8.290 nan 0.000 0.577 125 R N 0.337 120.876 120.500 0.065 0.000 3.033 125 R HA 0.454 4.796 4.340 0.002 0.000 0.284 125 R C -2.040 174.234 176.300 -0.044 0.000 0.997 125 R CA -0.793 55.305 56.100 -0.005 0.000 0.851 125 R CB 1.087 31.304 30.300 -0.139 0.000 1.297 125 R HN 0.112 nan 8.270 nan 0.000 0.518 126 Q N 1.335 121.044 119.800 -0.152 0.000 2.269 126 Q HA 0.509 4.850 4.340 0.002 0.000 0.263 126 Q C 0.239 176.104 176.000 -0.225 0.000 0.983 126 Q CA 0.754 56.484 55.803 -0.122 0.000 0.777 126 Q CB 1.865 30.587 28.738 -0.027 0.000 1.273 126 Q HN 1.166 nan 8.270 nan 0.000 0.440 127 G N 4.043 112.734 108.800 -0.182 0.000 2.596 127 G HA2 -0.416 3.545 3.960 0.002 0.000 0.304 127 G HA3 -0.416 3.545 3.960 0.002 0.000 0.304 127 G C 0.351 175.088 174.900 -0.271 0.000 1.189 127 G CA 0.480 45.468 45.100 -0.187 0.000 0.986 127 G HN 0.708 nan 8.290 nan 0.000 0.548 128 N N 1.844 120.384 118.700 -0.267 0.000 2.268 128 N HA 0.258 5.000 4.740 0.002 0.000 0.204 128 N C -0.870 174.416 175.510 -0.374 0.000 1.124 128 N CA 0.119 53.009 53.050 -0.266 0.000 0.838 128 N CB 0.444 38.864 38.487 -0.112 0.000 0.994 128 N HN 0.358 nan 8.380 nan 0.000 0.489 129 D N 0.885 120.959 120.400 -0.543 0.000 2.359 129 D HA 0.115 4.756 4.640 0.002 0.000 0.230 129 D C -0.332 175.577 176.300 -0.651 0.000 1.118 129 D CA 0.031 53.585 54.000 -0.744 0.000 0.844 129 D CB 0.608 40.587 40.800 -1.368 0.000 1.059 129 D HN 0.232 nan 8.370 nan 0.000 0.493 130 H N 0.896 119.880 119.070 -0.143 0.000 2.467 130 H HA 0.621 5.179 4.556 0.002 0.000 0.326 130 H C 0.873 176.333 175.328 0.219 0.000 1.094 130 H CA -0.512 55.554 56.048 0.029 0.000 1.253 130 H CB 1.984 31.723 29.762 -0.039 0.000 1.439 130 H HN 0.633 nan 8.280 nan 0.000 0.479 131 G N 0.874 109.852 108.800 0.297 0.000 2.312 131 G HA2 -0.138 3.824 3.960 0.002 0.000 0.347 131 G HA3 -0.138 3.824 3.960 0.002 0.000 0.347 131 G C 0.743 175.680 174.900 0.063 0.000 1.564 131 G CA -0.181 45.007 45.100 0.147 0.000 0.981 131 G HN 0.541 nan 8.290 nan 0.000 0.678 132 T N -1.470 113.071 114.554 -0.021 0.000 2.929 132 T HA -0.157 4.194 4.350 0.002 0.000 0.271 132 T C 2.083 176.737 174.700 -0.076 0.000 1.085 132 T CA 2.057 64.143 62.100 -0.023 0.000 1.125 132 T CB -0.112 68.745 68.868 -0.018 0.000 0.874 132 T HN 0.906 nan 8.240 nan 0.000 0.494 133 Q N 0.313 119.969 119.800 -0.240 0.000 2.436 133 Q HA -0.097 4.244 4.340 0.002 0.000 0.209 133 Q C 0.637 176.408 176.000 -0.381 0.000 0.965 133 Q CA 1.042 56.632 55.803 -0.355 0.000 0.910 133 Q CB -0.564 27.830 28.738 -0.574 0.000 0.980 133 Q HN 0.700 nan 8.270 nan 0.000 0.491 134 Y N 1.876 122.163 120.300 -0.021 0.000 2.485 134 Y HA 0.251 4.802 4.550 0.002 0.000 0.260 134 Y C 0.656 176.570 175.900 0.024 0.000 1.173 134 Y CA -0.842 57.246 58.100 -0.019 0.000 1.252 134 Y CB 0.172 38.598 38.460 -0.057 0.000 1.123 134 Y HN 0.147 nan 8.280 nan 0.000 0.524 135 R N -0.114 120.473 120.500 0.145 0.000 2.694 135 R HA 0.290 4.631 4.340 0.002 0.000 0.268 135 R C 0.346 176.742 176.300 0.160 0.000 1.061 135 R CA -0.210 55.972 56.100 0.137 0.000 1.133 135 R CB 0.590 30.954 30.300 0.107 0.000 1.020 135 R HN 0.063 nan 8.270 nan 0.000 0.475 136 S N 0.505 116.306 115.700 0.168 0.000 2.545 136 S HA 0.563 5.034 4.470 0.002 0.000 0.275 136 S C -0.760 173.945 174.600 0.175 0.000 1.299 136 S CA 0.144 58.475 58.200 0.219 0.000 1.048 136 S CB 0.569 63.951 63.200 0.303 0.000 0.938 136 S HN 0.809 nan 8.310 nan 0.000 0.496 137 A N 4.519 127.435 122.820 0.161 0.000 2.599 137 A HA 0.662 4.983 4.320 0.002 0.000 0.294 137 A C -1.491 175.883 177.584 -0.350 0.000 1.055 137 A CA -0.730 51.221 52.037 -0.143 0.000 0.683 137 A CB 0.893 19.692 19.000 -0.335 0.000 1.278 137 A HN 0.772 nan 8.150 nan 0.000 0.412 138 I N 0.878 121.100 120.570 -0.579 0.000 2.465 138 I HA 0.399 4.570 4.170 0.002 0.000 0.291 138 I C -1.496 174.256 176.117 -0.608 0.000 1.014 138 I CA -0.432 60.555 61.300 -0.522 0.000 1.093 138 I CB 1.892 39.647 38.000 -0.409 0.000 1.267 138 I HN 0.650 nan 8.210 nan 0.000 0.431 139 Y N 5.763 125.958 120.300 -0.175 0.000 2.915 139 Y HA 0.361 4.912 4.550 0.002 0.000 0.350 139 Y C -2.356 173.444 175.900 -0.166 0.000 1.061 139 Y CA -2.819 55.204 58.100 -0.128 0.000 1.179 139 Y CB 0.312 38.710 38.460 -0.103 0.000 1.180 139 Y HN 0.327 nan 8.280 nan 0.000 0.605 140 P HA 0.027 nan 4.420 nan 0.000 0.264 140 P C 0.459 177.710 177.300 -0.081 0.000 1.183 140 P CA 0.449 63.496 63.100 -0.088 0.000 0.763 140 P CB 0.997 32.667 31.700 -0.050 0.000 0.807 141 L N 1.271 122.409 121.223 -0.143 0.000 2.664 141 L HA 0.185 4.527 4.340 0.002 0.000 0.233 141 L C 0.890 177.694 176.870 -0.109 0.000 1.113 141 L CA 0.405 55.177 54.840 -0.114 0.000 0.896 141 L CB 0.165 42.145 42.059 -0.133 0.000 1.163 141 L HN 0.484 nan 8.230 nan 0.000 0.497 142 T N -6.452 108.023 114.554 -0.132 0.000 2.843 142 T HA 0.372 4.723 4.350 0.002 0.000 0.302 142 T C -2.480 172.167 174.700 -0.087 0.000 1.232 142 T CA -1.545 60.491 62.100 -0.107 0.000 1.009 142 T CB 1.902 70.693 68.868 -0.127 0.000 1.254 142 T HN -0.377 nan 8.240 nan 0.000 0.504 143 P HA -0.006 nan 4.420 nan 0.000 0.217 143 P C 1.096 178.379 177.300 -0.029 0.000 1.150 143 P CA 0.995 64.077 63.100 -0.030 0.000 0.832 143 P CB 0.118 31.808 31.700 -0.018 0.000 0.787 144 E N -0.325 119.847 120.200 -0.047 0.000 2.051 144 E HA -0.194 4.158 4.350 0.002 0.000 0.192 144 E C 2.162 178.732 176.600 -0.051 0.000 0.991 144 E CA 1.301 57.682 56.400 -0.033 0.000 0.799 144 E CB -0.874 28.802 29.700 -0.040 0.000 0.748 144 E HN 0.382 nan 8.360 nan 0.000 0.449 145 Q N 0.102 119.784 119.800 -0.197 0.000 2.084 145 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 145 Q C 1.906 177.899 176.000 -0.011 0.000 0.978 145 Q CA 1.500 57.080 55.803 -0.372 0.000 0.844 145 Q CB -0.179 28.084 28.738 -0.791 0.000 0.898 145 Q HN 0.278 nan 8.270 nan 0.000 0.426 146 D N 0.404 120.788 120.400 -0.027 0.000 2.104 146 D HA -0.182 4.459 4.640 0.002 0.000 0.194 146 D C 1.792 178.139 176.300 0.078 0.000 0.994 146 D CA 1.659 55.680 54.000 0.034 0.000 0.830 146 D CB -0.056 40.751 40.800 0.012 0.000 0.959 146 D HN 0.246 nan 8.370 nan 0.000 0.452 147 A N 0.394 123.254 122.820 0.066 0.000 1.877 147 A HA 0.018 4.339 4.320 0.002 0.000 0.216 147 A C 2.393 180.047 177.584 0.117 0.000 1.186 147 A CA 2.369 54.452 52.037 0.077 0.000 0.620 147 A CB -1.169 17.866 19.000 0.058 0.000 0.822 147 A HN 0.345 nan 8.150 nan 0.000 0.443 148 A N -0.283 122.636 122.820 0.165 0.000 1.930 148 A HA 0.194 4.515 4.320 0.002 0.000 0.217 148 A C 2.496 180.223 177.584 0.238 0.000 1.175 148 A CA 2.038 54.205 52.037 0.217 0.000 0.627 148 A CB -0.974 18.224 19.000 0.330 0.000 0.815 148 A HN 1.015 nan 8.150 nan 0.000 0.443 149 A N 0.019 123.013 122.820 0.290 0.000 1.858 149 A HA -0.163 4.158 4.320 0.002 0.000 0.216 149 A C 2.242 179.967 177.584 0.236 0.000 1.190 149 A CA 1.547 53.748 52.037 0.272 0.000 0.617 149 A CB -0.500 18.638 19.000 0.230 0.000 0.827 149 A HN 0.537 nan 8.150 nan 0.000 0.443 150 R N -0.502 120.098 120.500 0.166 0.000 2.096 150 R HA -0.070 4.271 4.340 0.002 0.000 0.235 150 R C 2.424 178.786 176.300 0.104 0.000 1.127 150 R CA 1.144 57.323 56.100 0.132 0.000 0.968 150 R CB -0.454 29.902 30.300 0.095 0.000 0.861 150 R HN 0.525 nan 8.270 nan 0.000 0.440 151 A N 1.108 123.987 122.820 0.097 0.000 1.898 151 A HA -0.182 4.139 4.320 0.002 0.000 0.216 151 A C 2.243 179.846 177.584 0.032 0.000 1.181 151 A CA 1.845 53.919 52.037 0.060 0.000 0.620 151 A CB -0.560 18.479 19.000 0.065 0.000 0.819 151 A HN 0.434 nan 8.150 nan 0.000 0.442 152 S N -0.118 115.624 115.700 0.071 0.000 2.402 152 S HA -0.114 4.358 4.470 0.002 0.000 0.229 152 S C 1.952 176.387 174.600 -0.275 0.000 1.021 152 S CA 1.267 59.457 58.200 -0.017 0.000 0.974 152 S CB -0.716 62.593 63.200 0.183 0.000 0.800 152 S HN 0.507 nan 8.310 nan 0.000 0.484 153 L N 1.297 122.464 121.223 -0.094 0.000 2.046 153 L HA -0.100 4.241 4.340 0.002 0.000 0.208 153 L C 2.761 179.491 176.870 -0.233 0.000 1.077 153 L CA 2.225 56.911 54.840 -0.257 0.000 0.747 153 L CB -0.465 41.707 42.059 0.188 0.000 0.896 153 L HN 0.371 nan 8.230 nan 0.000 0.432 154 E N 0.340 120.479 120.200 -0.102 0.000 2.051 154 E HA -0.247 4.105 4.350 0.002 0.000 0.192 154 E C 2.249 178.778 176.600 -0.118 0.000 0.991 154 E CA 1.617 57.970 56.400 -0.078 0.000 0.799 154 E CB -0.088 29.594 29.700 -0.030 0.000 0.748 154 E HN 0.367 nan 8.360 nan 0.000 0.449 155 R N -0.948 119.472 120.500 -0.132 0.000 2.092 155 R HA -0.098 4.243 4.340 0.002 0.000 0.231 155 R C 2.321 178.506 176.300 -0.192 0.000 1.119 155 R CA 1.276 57.296 56.100 -0.133 0.000 0.970 155 R CB -0.514 29.727 30.300 -0.098 0.000 0.864 155 R HN 0.254 nan 8.270 nan 0.000 0.440 156 F N 1.991 121.656 119.950 -0.476 0.000 2.234 156 F HA -0.175 4.353 4.527 0.002 0.000 0.299 156 F C 2.635 178.231 175.800 -0.340 0.000 1.087 156 F CA 1.442 59.132 58.000 -0.515 0.000 1.340 156 F CB -0.071 38.319 39.000 -1.017 0.000 1.031 156 F HN -0.076 nan 8.300 nan 0.000 0.500 157 Q N 0.635 120.301 119.800 -0.224 0.000 2.084 157 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 157 Q C 2.172 178.053 176.000 -0.199 0.000 0.978 157 Q CA 1.988 57.683 55.803 -0.179 0.000 0.844 157 Q CB -0.581 28.085 28.738 -0.121 0.000 0.898 157 Q HN 0.381 nan 8.270 nan 0.000 0.426 158 A N 0.244 122.954 122.820 -0.184 0.000 1.902 158 A HA -0.031 4.291 4.320 0.002 0.000 0.217 158 A C 2.295 179.756 177.584 -0.205 0.000 1.181 158 A CA 1.793 53.737 52.037 -0.155 0.000 0.623 158 A CB -1.168 17.760 19.000 -0.120 0.000 0.818 158 A HN 0.529 nan 8.150 nan 0.000 0.443 159 A N -0.639 121.998 122.820 -0.306 0.000 1.933 159 A HA -0.111 4.210 4.320 0.002 0.000 0.218 159 A C 2.249 179.604 177.584 -0.382 0.000 1.175 159 A CA 1.802 53.623 52.037 -0.360 0.000 0.628 159 A CB -0.522 18.177 19.000 -0.501 0.000 0.814 159 A HN 0.535 nan 8.150 nan 0.000 0.444 160 M N -1.218 118.104 119.600 -0.463 0.000 2.086 160 M HA -0.134 4.347 4.480 0.002 0.000 0.261 160 M C 1.988 178.175 176.300 -0.188 0.000 1.067 160 M CA 1.276 56.376 55.300 -0.333 0.000 1.116 160 M CB -0.418 32.014 32.600 -0.280 0.000 1.348 160 M HN 0.337 nan 8.290 nan 0.000 0.407 161 L N 0.203 121.333 121.223 -0.154 0.000 2.046 161 L HA -0.127 4.214 4.340 0.002 0.000 0.208 161 L C 2.705 179.519 176.870 -0.094 0.000 1.077 161 L CA 2.031 56.812 54.840 -0.098 0.000 0.747 161 L CB -1.287 40.727 42.059 -0.076 0.000 0.896 161 L HN 0.261 nan 8.230 nan 0.000 0.432 162 A N -0.993 121.759 122.820 -0.114 0.000 2.015 162 A HA 0.009 4.330 4.320 0.002 0.000 0.219 162 A C 2.141 179.671 177.584 -0.091 0.000 1.163 162 A CA 1.373 53.353 52.037 -0.095 0.000 0.646 162 A CB -0.641 18.297 19.000 -0.103 0.000 0.806 162 A HN 0.342 nan 8.150 nan 0.000 0.448 163 A N -1.331 121.421 122.820 -0.113 0.000 2.337 163 A HA 0.397 4.718 4.320 0.002 0.000 0.227 163 A C 0.381 177.920 177.584 -0.076 0.000 1.259 163 A CA 0.647 52.626 52.037 -0.097 0.000 0.870 163 A CB -0.213 18.713 19.000 -0.124 0.000 0.927 163 A HN 0.343 nan 8.150 nan 0.000 0.497 164 D N -0.356 120.004 120.400 -0.068 0.000 3.041 164 D HA -0.132 4.509 4.640 0.002 0.000 0.220 164 D C -0.458 175.813 176.300 -0.047 0.000 1.157 164 D CA 1.554 55.524 54.000 -0.050 0.000 0.876 164 D CB -0.988 39.788 40.800 -0.039 0.000 1.107 164 D HN 0.576 nan 8.370 nan 0.000 0.422 165 D N 0.797 121.160 120.400 -0.061 0.000 2.467 165 D HA 0.167 4.809 4.640 0.002 0.000 0.220 165 D C 0.543 176.819 176.300 -0.040 0.000 1.103 165 D CA -0.449 53.521 54.000 -0.049 0.000 0.886 165 D CB 0.584 41.344 40.800 -0.066 0.000 1.025 165 D HN 0.085 nan 8.370 nan 0.000 0.514 166 D N 2.289 122.678 120.400 -0.020 0.000 2.324 166 D HA -0.032 4.609 4.640 0.002 0.000 0.235 166 D C 0.331 176.644 176.300 0.021 0.000 1.095 166 D CA -0.112 53.886 54.000 -0.004 0.000 0.871 166 D CB -0.077 40.722 40.800 -0.002 0.000 0.906 166 D HN 0.189 nan 8.370 nan 0.000 0.522 167 R N -0.005 120.508 120.500 0.023 0.000 2.615 167 R HA 0.219 4.560 4.340 0.002 0.000 0.270 167 R C 0.356 176.712 176.300 0.093 0.000 1.081 167 R CA -0.436 55.699 56.100 0.057 0.000 1.154 167 R CB 0.604 30.930 30.300 0.045 0.000 1.063 167 R HN 0.304 nan 8.270 nan 0.000 0.519 168 H N 2.865 121.952 119.070 0.029 0.000 2.489 168 H HA 0.181 4.739 4.556 0.002 0.000 0.322 168 H C -0.066 175.306 175.328 0.074 0.000 1.091 168 H CA -0.605 55.469 56.048 0.043 0.000 1.291 168 H CB 0.717 30.502 29.762 0.039 0.000 1.436 168 H HN 0.413 nan 8.280 nan 0.000 0.480 169 I N 4.621 125.007 120.570 -0.307 0.000 2.668 169 I HA -0.151 4.020 4.170 0.002 0.000 0.285 169 I C 1.648 177.743 176.117 -0.037 0.000 1.168 169 I CA 0.493 61.742 61.300 -0.086 0.000 1.424 169 I CB 1.079 39.080 38.000 0.002 0.000 1.377 169 I HN 0.695 nan 8.210 nan 0.000 0.560 170 T N 0.031 114.641 114.554 0.093 0.000 3.060 170 T HA 0.031 4.382 4.350 0.002 0.000 0.249 170 T C 0.838 175.621 174.700 0.138 0.000 1.079 170 T CA -0.258 61.919 62.100 0.128 0.000 1.013 170 T CB -0.305 68.632 68.868 0.114 0.000 0.975 170 T HN 0.536 nan 8.240 nan 0.000 0.518 171 T N 4.024 118.684 114.554 0.176 0.000 2.905 171 T HA 0.110 4.461 4.350 0.002 0.000 0.299 171 T C 0.152 174.939 174.700 0.146 0.000 1.024 171 T CA 0.168 62.388 62.100 0.199 0.000 1.151 171 T CB 0.205 69.265 68.868 0.319 0.000 0.987 171 T HN 0.709 nan 8.240 nan 0.000 0.535 172 E N 3.378 123.622 120.200 0.074 0.000 2.191 172 E HA 0.570 4.921 4.350 0.002 0.000 0.274 172 E C -0.985 175.575 176.600 -0.067 0.000 0.948 172 E CA -0.909 55.511 56.400 0.033 0.000 0.802 172 E CB 1.198 30.921 29.700 0.038 0.000 1.137 172 E HN 0.513 nan 8.360 nan 0.000 0.397 173 I N 1.984 122.535 120.570 -0.031 0.000 2.418 173 I HA 0.591 4.762 4.170 0.002 0.000 0.287 173 I C -0.708 175.390 176.117 -0.033 0.000 1.008 173 I CA -0.747 60.507 61.300 -0.076 0.000 1.104 173 I CB 1.663 39.670 38.000 0.012 0.000 1.264 173 I HN 0.729 nan 8.210 nan 0.000 0.438 174 A N 4.882 127.672 122.820 -0.051 0.000 2.549 174 A HA 0.604 4.926 4.320 0.002 0.000 0.297 174 A C -0.888 176.775 177.584 0.132 0.000 1.061 174 A CA -0.801 51.280 52.037 0.073 0.000 0.690 174 A CB 1.219 20.307 19.000 0.147 0.000 1.287 174 A HN 0.619 nan 8.150 nan 0.000 0.402 175 N N 1.308 120.070 118.700 0.103 0.000 2.356 175 N HA 0.310 5.052 4.740 0.002 0.000 0.252 175 N C 0.501 176.087 175.510 0.127 0.000 1.241 175 N CA 0.954 54.055 53.050 0.085 0.000 0.861 175 N CB 0.673 39.192 38.487 0.053 0.000 1.075 175 N HN 0.906 nan 8.380 nan 0.000 0.461 176 A N 1.870 124.747 122.820 0.096 0.000 2.540 176 A HA 0.341 4.662 4.320 0.002 0.000 0.239 176 A C 0.818 178.398 177.584 -0.008 0.000 1.061 176 A CA -0.004 52.066 52.037 0.054 0.000 0.758 176 A CB -0.179 18.819 19.000 -0.003 0.000 0.991 176 A HN 0.719 nan 8.150 nan 0.000 0.502 177 T N 0.341 114.853 114.554 -0.070 0.000 2.841 177 T HA 0.709 5.060 4.350 0.002 0.000 0.276 177 T C -2.815 171.810 174.700 -0.125 0.000 1.003 177 T CA -1.883 60.181 62.100 -0.060 0.000 0.995 177 T CB 0.292 69.143 68.868 -0.028 0.000 1.260 177 T HN 0.403 nan 8.240 nan 0.000 0.581 178 P HA 0.186 nan 4.420 nan 0.000 0.263 178 P C -1.317 175.678 177.300 -0.508 0.000 1.175 178 P CA -0.071 62.827 63.100 -0.336 0.000 0.761 178 P CB 0.019 31.457 31.700 -0.436 0.000 0.794 179 F N 4.251 123.869 119.950 -0.553 0.000 2.404 179 F HA 0.408 4.936 4.527 0.003 0.000 0.354 179 F C -0.942 174.558 175.800 -0.501 0.000 1.122 179 F CA -0.659 57.053 58.000 -0.481 0.000 1.080 179 F CB 0.456 39.247 39.000 -0.349 0.000 1.131 179 F HN 0.214 nan 8.300 nan 0.000 0.471 180 Y N 5.778 125.622 120.300 -0.761 0.000 2.331 180 Y HA 0.338 4.889 4.550 0.002 0.000 0.338 180 Y C -0.684 174.796 175.900 -0.701 0.000 0.976 180 Y CA -0.921 56.918 58.100 -0.435 0.000 1.137 180 Y CB 0.373 38.696 38.460 -0.228 0.000 1.172 180 Y HN 0.444 nan 8.280 nan 0.000 0.478 181 Y N 1.668 121.811 120.300 -0.261 0.000 2.497 181 Y HA 0.373 4.924 4.550 0.002 0.000 0.334 181 Y C 0.782 176.555 175.900 -0.211 0.000 1.199 181 Y CA -0.337 57.634 58.100 -0.216 0.000 1.425 181 Y CB 0.459 38.932 38.460 0.021 0.000 1.291 181 Y HN 0.702 nan 8.280 nan 0.000 0.562 182 A N 2.527 125.208 122.820 -0.231 0.000 2.287 182 A HA 0.371 4.692 4.320 0.002 0.000 0.273 182 A C -0.080 177.600 177.584 0.160 0.000 1.091 182 A CA -0.856 51.097 52.037 -0.141 0.000 0.817 182 A CB 0.112 18.870 19.000 -0.403 0.000 1.069 182 A HN 0.771 nan 8.150 nan 0.000 0.492 183 E N -0.037 120.353 120.200 0.315 0.000 2.467 183 E HA 0.014 4.366 4.350 0.002 0.000 0.264 183 E C 0.533 177.226 176.600 0.155 0.000 1.020 183 E CA 0.751 57.293 56.400 0.236 0.000 0.945 183 E CB 0.374 30.228 29.700 0.257 0.000 0.942 183 E HN 0.717 nan 8.360 nan 0.000 0.449 184 D N 1.677 122.129 120.400 0.088 0.000 2.149 184 D HA -0.219 4.423 4.640 0.002 0.000 0.194 184 D C 0.731 177.045 176.300 0.023 0.000 1.001 184 D CA 1.482 55.507 54.000 0.042 0.000 0.849 184 D CB 0.113 40.920 40.800 0.012 0.000 0.939 184 D HN 0.422 nan 8.370 nan 0.000 0.449 185 D N -1.150 119.251 120.400 0.002 0.000 2.309 185 D HA -0.133 4.508 4.640 0.002 0.000 0.212 185 D C 1.596 177.915 176.300 0.030 0.000 0.968 185 D CA 0.744 54.727 54.000 -0.028 0.000 0.882 185 D CB -0.169 40.589 40.800 -0.069 0.000 0.918 185 D HN 0.504 nan 8.370 nan 0.000 0.503 186 H N 0.213 119.373 119.070 0.151 0.000 2.525 186 H HA 0.091 4.649 4.556 0.002 0.000 0.275 186 H C 0.603 175.991 175.328 0.099 0.000 0.984 186 H CA 0.416 56.601 56.048 0.228 0.000 1.264 186 H CB 0.346 30.232 29.762 0.207 0.000 1.432 186 H HN 0.120 nan 8.280 nan 0.000 0.549 187 Q N 1.628 121.494 119.800 0.110 0.000 2.271 187 Q HA -0.002 4.340 4.340 0.002 0.000 0.273 187 Q C 0.221 176.185 176.000 -0.061 0.000 1.051 187 Q CA 0.136 55.938 55.803 -0.003 0.000 0.901 187 Q CB 0.655 29.370 28.738 -0.038 0.000 1.174 187 Q HN 0.327 nan 8.270 nan 0.000 0.385 188 Q N 0.530 120.308 119.800 -0.037 0.000 2.457 188 Q HA -0.288 4.053 4.340 0.002 0.000 0.283 188 Q C 0.229 176.221 176.000 -0.015 0.000 1.234 188 Q CA 0.764 56.474 55.803 -0.155 0.000 0.877 188 Q CB -2.401 25.912 28.738 -0.708 0.000 1.250 188 Q HN 0.737 nan 8.270 nan 0.000 0.481 189 Y N 0.350 120.615 120.300 -0.058 0.000 2.069 189 Y HA -0.281 4.270 4.550 0.002 0.000 0.278 189 Y C 1.442 177.182 175.900 -0.267 0.000 1.175 189 Y CA 2.561 60.491 58.100 -0.284 0.000 1.134 189 Y CB -0.111 37.914 38.460 -0.725 0.000 0.965 189 Y HN 0.429 nan 8.280 nan 0.000 0.498 190 L N -0.426 120.793 121.223 -0.007 0.000 2.456 190 L HA -0.202 4.139 4.340 0.002 0.000 0.224 190 L C 2.490 179.368 176.870 0.014 0.000 1.148 190 L CA 1.178 55.994 54.840 -0.039 0.000 0.825 190 L CB -0.686 41.430 42.059 0.094 0.000 0.937 190 L HN 0.476 nan 8.230 nan 0.000 0.450 191 H N 0.944 120.005 119.070 -0.016 0.000 2.384 191 H HA -0.046 4.511 4.556 0.002 0.000 0.300 191 H C 1.847 177.012 175.328 -0.270 0.000 1.057 191 H CA 1.065 57.041 56.048 -0.120 0.000 1.370 191 H CB 0.474 30.017 29.762 -0.363 0.000 1.417 191 H HN 0.258 nan 8.280 nan 0.000 0.527 192 K N 0.329 120.523 120.400 -0.342 0.000 2.155 192 K HA -0.040 4.282 4.320 0.002 0.000 0.203 192 K C 0.073 176.328 176.600 -0.576 0.000 1.052 192 K CA 0.933 56.964 56.287 -0.426 0.000 0.948 192 K CB 0.131 32.417 32.500 -0.357 0.000 0.728 192 K HN 0.279 nan 8.250 nan 0.000 0.448 193 N N 1.659 119.890 118.700 -0.781 0.000 2.776 193 N HA 0.100 4.841 4.740 0.002 0.000 0.245 193 N C -2.551 172.399 175.510 -0.934 0.000 1.121 193 N CA -1.272 51.112 53.050 -1.110 0.000 0.852 193 N CB 1.393 38.975 38.487 -1.508 0.000 1.142 193 N HN -0.041 nan 8.380 nan 0.000 0.514 194 P HA -0.088 nan 4.420 nan 0.000 0.286 194 P C -0.738 176.474 177.300 -0.147 0.000 1.577 194 P CA 0.265 63.178 63.100 -0.311 0.000 0.805 194 P CB -0.320 31.247 31.700 -0.223 0.000 1.706 195 Y N 0.437 120.721 120.300 -0.026 0.000 2.281 195 Y HA 0.423 4.974 4.550 0.003 0.000 0.337 195 Y C 1.934 177.901 175.900 0.111 0.000 1.304 195 Y CA -0.811 57.316 58.100 0.045 0.000 1.465 195 Y CB -0.394 38.113 38.460 0.078 0.000 1.350 195 Y HN -0.026 nan 8.280 nan 0.000 0.575 196 G N 0.182 109.163 108.800 0.303 0.000 2.378 196 G HA2 0.244 4.206 3.960 0.002 0.000 0.255 196 G HA3 0.244 4.206 3.960 0.002 0.000 0.255 196 G C -1.830 173.259 174.900 0.315 0.000 1.270 196 G CA -0.042 45.198 45.100 0.234 0.000 0.876 196 G HN 0.552 nan 8.290 nan 0.000 0.521 197 Y N 1.516 121.905 120.300 0.147 0.000 2.331 197 Y HA 0.424 4.975 4.550 0.002 0.000 0.326 197 Y C -0.253 175.709 175.900 0.103 0.000 1.020 197 Y CA -1.245 56.953 58.100 0.163 0.000 1.136 197 Y CB 1.626 40.210 38.460 0.206 0.000 1.157 197 Y HN 0.498 nan 8.280 nan 0.000 0.444 198 C N 4.219 123.301 119.300 -0.362 0.000 2.955 198 C HA 0.445 4.906 4.460 0.002 0.000 0.229 198 C C 1.279 176.040 174.990 -0.381 0.000 1.842 198 C CA -0.038 58.829 59.018 -0.251 0.000 1.539 198 C CB -0.314 27.357 27.740 -0.115 0.000 2.869 198 C HN 1.124 nan 8.230 nan 0.000 0.503 199 G N 0.163 108.530 108.800 -0.721 0.000 3.651 199 G HA2 0.418 4.379 3.960 0.002 0.000 0.279 199 G HA3 0.418 4.379 3.960 0.002 0.000 0.279 199 G C -0.208 174.620 174.900 -0.121 0.000 1.024 199 G CA 0.217 45.047 45.100 -0.449 0.000 0.813 199 G HN 0.470 nan 8.290 nan 0.000 0.518 200 I N 1.160 121.722 120.570 -0.014 0.000 2.411 200 I HA 0.756 4.927 4.170 0.002 0.000 0.284 200 I C -0.117 175.998 176.117 -0.003 0.000 1.012 200 I CA -0.343 60.999 61.300 0.070 0.000 1.119 200 I CB 1.470 39.572 38.000 0.170 0.000 1.261 200 I HN 0.055 nan 8.210 nan 0.000 0.448 201 G N 4.138 112.925 108.800 -0.022 0.000 2.616 201 G HA2 0.537 4.498 3.960 0.002 0.000 0.294 201 G HA3 0.537 4.498 3.960 0.002 0.000 0.294 201 G C -0.823 174.053 174.900 -0.040 0.000 1.489 201 G CA -0.238 44.841 45.100 -0.035 0.000 0.836 201 G HN 0.850 nan 8.290 nan 0.000 0.527 202 G N -0.823 107.955 108.800 -0.037 0.000 2.509 202 G HA2 0.568 4.530 3.960 0.002 0.000 0.269 202 G HA3 0.568 4.530 3.960 0.002 0.000 0.269 202 G C 0.848 175.742 174.900 -0.011 0.000 1.416 202 G CA -0.156 44.927 45.100 -0.029 0.000 1.052 202 G HN 1.386 nan 8.290 nan 0.000 0.542 203 I N -3.157 117.430 120.570 0.029 0.000 3.816 203 I HA 0.499 4.670 4.170 0.002 0.000 0.334 203 I C 1.173 177.302 176.117 0.020 0.000 1.551 203 I CA 0.109 61.422 61.300 0.021 0.000 1.153 203 I CB 0.366 38.385 38.000 0.032 0.000 1.197 203 I HN 0.843 nan 8.210 nan 0.000 0.439 204 G N 1.431 110.245 108.800 0.023 0.000 2.189 204 G HA2 -0.231 3.731 3.960 0.002 0.000 0.267 204 G HA3 -0.231 3.731 3.960 0.002 0.000 0.267 204 G C 0.147 175.051 174.900 0.006 0.000 0.975 204 G CA 0.320 45.425 45.100 0.009 0.000 0.644 204 G HN 0.374 nan 8.290 nan 0.000 0.537 205 V N 0.591 120.526 119.914 0.034 0.000 2.472 205 V HA 0.539 4.660 4.120 0.002 0.000 0.290 205 V C 0.847 176.998 176.094 0.095 0.000 1.037 205 V CA -0.705 61.576 62.300 -0.031 0.000 0.908 205 V CB 1.607 33.297 31.823 -0.222 0.000 0.985 205 V HN 0.383 nan 8.190 nan 0.000 0.454 206 C N 5.132 124.445 119.300 0.022 0.000 2.365 206 C HA 0.523 4.984 4.460 0.002 0.000 0.351 206 C C 0.236 175.302 174.990 0.127 0.000 1.240 206 C CA -0.725 58.357 59.018 0.107 0.000 2.062 206 C CB 0.944 28.707 27.740 0.039 0.000 2.387 206 C HN 0.785 nan 8.230 nan 0.000 0.537 207 L N 5.824 127.201 121.223 0.256 0.000 2.369 207 L HA 0.357 4.699 4.340 0.002 0.000 0.279 207 L C -2.252 174.663 176.870 0.074 0.000 1.108 207 L CA -0.926 54.058 54.840 0.239 0.000 0.852 207 L CB -0.106 42.093 42.059 0.234 0.000 1.169 207 L HN 0.485 nan 8.230 nan 0.000 0.452 208 P HA 0.109 nan 4.420 nan 0.000 0.267 208 P C -2.527 174.776 177.300 0.004 0.000 1.200 208 P CA -0.691 62.399 63.100 -0.017 0.000 0.772 208 P CB -0.244 31.425 31.700 -0.051 0.000 0.855 209 P HA -0.015 nan 4.420 nan 0.000 0.269 209 P C -0.126 177.183 177.300 0.014 0.000 1.209 209 P CA 0.064 63.174 63.100 0.016 0.000 0.776 209 P CB 0.543 32.251 31.700 0.013 0.000 0.876 210 E N 1.544 121.759 120.200 0.026 0.000 2.452 210 E HA 0.216 4.568 4.350 0.002 0.000 0.261 210 E C 0.104 176.717 176.600 0.021 0.000 0.987 210 E CA -0.572 55.845 56.400 0.028 0.000 0.926 210 E CB 0.465 30.191 29.700 0.043 0.000 0.934 210 E HN 0.503 nan 8.360 nan 0.000 0.452 211 A N 0.000 122.830 122.820 0.017 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.045 52.037 0.013 0.000 0.836 211 A CB 0.000 19.006 19.000 0.009 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486