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 3jyw_1_D DATA FIRST_RESID 5 DATA SEQUENCE QVTVHSLTGE ATANALPLPA VFSAPIRPDI VHTVFTSVNK NKRQAYAVSE DATA SEQUENCE KAGHQTSAES WGTGRAVARI PRVGGGGTGR SGQGAFGNMC RGGRMFAPTK DATA SEQUENCE TWRKWNVKVN HNEKRYATAS AIAATAVASL VLARGHRVEK IPEIPLVVST DATA SEQUENCE DLESIQKTKE AVAALKAVGA HSDLLKVLKS KKLRAGKGKY RNRRWTQRRG DATA SEQUENCE PLVVYAEDNG IVKALRNVPG VETANVASLN LLQLAPGAHL GRFVIWTEAA DATA SEQUENCE FTKLDQV 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 5 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 5 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 6 V N 2.529 122.406 119.914 -0.062 0.000 2.547 6 V HA 0.559 4.679 4.120 0.000 0.000 0.299 6 V C 0.148 176.118 176.094 -0.205 0.000 1.040 6 V CA -0.469 61.722 62.300 -0.181 0.000 0.913 6 V CB 1.863 33.454 31.823 -0.387 0.000 0.992 6 V HN 0.799 nan 8.190 nan 0.000 0.449 7 T N 3.934 118.350 114.554 -0.228 0.000 2.856 7 T HA 0.423 4.773 4.350 0.000 0.000 0.292 7 T C -0.053 174.300 174.700 -0.578 0.000 0.980 7 T CA -0.235 61.701 62.100 -0.273 0.000 1.091 7 T CB 1.362 70.157 68.868 -0.123 0.000 0.936 7 T HN 0.766 nan 8.240 nan 0.000 0.503 8 V N 2.699 122.351 119.914 -0.438 0.000 2.481 8 V HA 0.572 4.692 4.120 0.000 0.000 0.286 8 V C -0.315 175.524 176.094 -0.425 0.000 1.042 8 V CA -0.535 61.499 62.300 -0.443 0.000 0.928 8 V CB 0.749 32.453 31.823 -0.199 0.000 0.986 8 V HN 0.812 nan 8.190 nan 0.000 0.462 9 H N 2.583 121.638 119.070 -0.024 0.000 3.247 9 H HA 0.764 5.320 4.556 0.000 0.000 0.262 9 H C -0.297 175.032 175.328 0.001 0.000 1.646 9 H CA -0.683 55.359 56.048 -0.009 0.000 1.600 9 H CB 1.689 31.448 29.762 -0.004 0.000 1.635 9 H HN 0.805 nan 8.280 nan 0.000 0.915 10 S N -0.723 115.074 115.700 0.161 0.000 2.697 10 S HA 0.304 4.774 4.470 0.000 0.000 0.289 10 S C 1.570 176.217 174.600 0.077 0.000 1.149 10 S CA -0.726 57.526 58.200 0.087 0.000 0.850 10 S CB 1.405 64.639 63.200 0.057 0.000 1.151 10 S HN 0.412 nan 8.310 nan 0.000 0.491 11 L N 0.779 122.034 121.223 0.052 0.000 2.201 11 L HA -0.050 4.290 4.340 0.000 0.000 0.212 11 L C 2.471 179.354 176.870 0.021 0.000 1.105 11 L CA 1.176 56.040 54.840 0.039 0.000 0.775 11 L CB -0.592 41.486 42.059 0.031 0.000 0.913 11 L HN 0.748 nan 8.230 nan 0.000 0.440 12 T N -0.530 114.034 114.554 0.018 0.000 3.118 12 T HA 0.081 4.431 4.350 0.000 0.000 0.260 12 T C 1.106 175.803 174.700 -0.006 0.000 1.139 12 T CA 0.858 62.960 62.100 0.003 0.000 1.085 12 T CB -0.261 68.610 68.868 0.006 0.000 0.934 12 T HN 0.644 nan 8.240 nan 0.000 0.518 13 G N 1.723 110.521 108.800 -0.003 0.000 2.414 13 G HA2 -0.166 3.794 3.960 0.000 0.000 0.256 13 G HA3 -0.166 3.794 3.960 0.000 0.000 0.256 13 G C -0.351 174.532 174.900 -0.029 0.000 1.128 13 G CA 0.080 45.160 45.100 -0.033 0.000 0.944 13 G HN 0.644 nan 8.290 nan 0.000 0.500 14 E N -0.299 119.909 120.200 0.015 0.000 2.318 14 E HA 0.753 5.103 4.350 0.000 0.000 0.265 14 E C 1.368 178.011 176.600 0.071 0.000 1.069 14 E CA 0.095 56.518 56.400 0.039 0.000 0.893 14 E CB 0.950 30.686 29.700 0.059 0.000 1.076 14 E HN 0.571 nan 8.360 nan 0.000 0.414 15 A N 2.388 125.252 122.820 0.072 0.000 3.325 15 A HA 0.125 4.445 4.320 0.000 0.000 0.187 15 A C 0.403 178.097 177.584 0.182 0.000 1.800 15 A CA 0.355 52.457 52.037 0.108 0.000 0.766 15 A CB -0.387 18.642 19.000 0.048 0.000 1.206 15 A HN 0.613 nan 8.150 nan 0.000 0.449 16 T N 0.743 115.350 114.554 0.089 0.000 2.747 16 T HA 0.523 4.873 4.350 0.000 0.000 0.301 16 T C 0.796 175.515 174.700 0.031 0.000 0.952 16 T CA 0.169 62.298 62.100 0.050 0.000 0.983 16 T CB 1.224 70.107 68.868 0.025 0.000 0.930 16 T HN 0.634 nan 8.240 nan 0.000 0.494 17 A N 4.803 127.633 122.820 0.017 0.000 1.878 17 A HA 0.244 4.564 4.320 0.000 0.000 0.215 17 A C 1.185 178.764 177.584 -0.008 0.000 1.310 17 A CA 0.561 52.602 52.037 0.006 0.000 0.612 17 A CB 0.060 19.064 19.000 0.005 0.000 0.989 17 A HN 0.635 nan 8.150 nan 0.000 0.472 18 N N -1.985 116.697 118.700 -0.028 0.000 3.091 18 N HA 0.685 5.425 4.740 0.000 0.000 0.329 18 N C -1.024 174.453 175.510 -0.054 0.000 1.430 18 N CA 0.245 53.276 53.050 -0.030 0.000 0.755 18 N CB 1.745 40.217 38.487 -0.024 0.000 1.626 18 N HN 0.515 nan 8.380 nan 0.000 0.614 19 A N 0.573 123.366 122.820 -0.045 0.000 2.513 19 A HA 0.587 4.908 4.320 0.000 0.000 0.296 19 A C -1.226 176.342 177.584 -0.026 0.000 1.052 19 A CA -0.522 51.480 52.037 -0.058 0.000 0.714 19 A CB 0.691 19.662 19.000 -0.048 0.000 1.279 19 A HN 0.451 nan 8.150 nan 0.000 0.397 20 L N 2.171 123.390 121.223 -0.007 0.000 2.365 20 L HA 0.542 4.882 4.340 0.000 0.000 0.267 20 L C -2.018 174.888 176.870 0.059 0.000 1.033 20 L CA -2.296 52.573 54.840 0.049 0.000 0.802 20 L CB 1.507 43.658 42.059 0.154 0.000 1.267 20 L HN 0.440 nan 8.230 nan 0.000 0.457 21 P HA 0.095 nan 4.420 nan 0.000 0.275 21 P C -1.122 176.206 177.300 0.047 0.000 1.270 21 P CA -0.419 62.693 63.100 0.018 0.000 0.791 21 P CB 0.464 32.152 31.700 -0.019 0.000 1.089 22 L N 2.035 123.268 121.223 0.017 0.000 2.280 22 L HA 0.477 4.818 4.340 0.000 0.000 0.287 22 L C -2.214 174.662 176.870 0.010 0.000 1.023 22 L CA -2.131 52.727 54.840 0.030 0.000 0.819 22 L CB 0.517 42.588 42.059 0.019 0.000 1.212 22 L HN 0.264 nan 8.230 nan 0.000 0.420 23 P HA 0.235 nan 4.420 nan 0.000 0.289 23 P C -0.171 177.101 177.300 -0.048 0.000 1.299 23 P CA -0.459 62.577 63.100 -0.107 0.000 0.766 23 P CB 0.825 32.355 31.700 -0.283 0.000 1.226 24 A N -0.115 122.637 122.820 -0.113 0.000 2.206 24 A HA 0.016 4.336 4.320 0.000 0.000 0.211 24 A C 2.000 179.484 177.584 -0.166 0.000 1.158 24 A CA 0.624 52.603 52.037 -0.096 0.000 0.761 24 A CB -1.330 17.620 19.000 -0.083 0.000 0.801 24 A HN 0.281 nan 8.150 nan 0.000 0.473 25 V N -1.196 118.525 119.914 -0.322 0.000 2.332 25 V HA -0.262 3.858 4.120 0.000 0.000 0.248 25 V C 1.968 177.739 176.094 -0.538 0.000 1.055 25 V CA 2.008 63.989 62.300 -0.532 0.000 1.038 25 V CB -1.042 30.256 31.823 -0.876 0.000 0.651 25 V HN 0.650 nan 8.190 nan 0.000 0.450 26 F N -0.242 119.636 119.950 -0.120 0.000 2.797 26 F HA 0.101 4.629 4.527 0.000 0.000 0.302 26 F C 2.208 177.972 175.800 -0.059 0.000 1.130 26 F CA 0.428 58.382 58.000 -0.076 0.000 1.387 26 F CB -0.209 38.759 39.000 -0.052 0.000 1.107 26 F HN -0.005 nan 8.300 nan 0.000 0.577 27 S N -0.164 115.566 115.700 0.049 0.000 2.501 27 S HA 0.264 4.734 4.470 0.000 0.000 0.220 27 S C 1.226 175.828 174.600 0.003 0.000 0.997 27 S CA 0.050 58.268 58.200 0.031 0.000 0.919 27 S CB -0.157 63.049 63.200 0.010 0.000 0.778 27 S HN 0.209 nan 8.310 nan 0.000 0.523 28 A N 3.393 126.183 122.820 -0.051 0.000 2.386 28 A HA 0.520 4.841 4.320 0.000 0.000 0.248 28 A C -1.903 175.662 177.584 -0.031 0.000 1.082 28 A CA -1.164 50.834 52.037 -0.066 0.000 0.789 28 A CB -0.234 18.626 19.000 -0.234 0.000 1.025 28 A HN 0.173 nan 8.150 nan 0.000 0.490 29 P HA 0.374 nan 4.420 nan 0.000 0.277 29 P C -0.832 176.481 177.300 0.022 0.000 1.271 29 P CA -0.265 62.861 63.100 0.042 0.000 0.795 29 P CB 0.554 32.303 31.700 0.082 0.000 1.101 30 I N 1.150 121.744 120.570 0.039 0.000 2.306 30 I HA 0.300 4.470 4.170 0.000 0.000 0.288 30 I C 0.903 177.061 176.117 0.069 0.000 1.036 30 I CA -0.287 61.033 61.300 0.032 0.000 1.221 30 I CB 0.406 38.424 38.000 0.030 0.000 1.385 30 I HN 0.071 nan 8.210 nan 0.000 0.472 31 R N 7.980 128.543 120.500 0.104 0.000 2.275 31 R HA 0.290 4.630 4.340 0.000 0.000 0.326 31 R C -1.795 174.579 176.300 0.122 0.000 0.973 31 R CA -1.463 54.719 56.100 0.137 0.000 0.854 31 R CB 1.613 32.046 30.300 0.223 0.000 1.156 31 R HN 0.365 nan 8.270 nan 0.000 0.487 32 P HA -0.108 nan 4.420 nan 0.000 0.236 32 P C 0.117 177.547 177.300 0.218 0.000 1.177 32 P CA 0.825 64.002 63.100 0.128 0.000 0.773 32 P CB 0.334 32.110 31.700 0.127 0.000 0.878 33 D N 0.375 120.876 120.400 0.168 0.000 2.117 33 D HA -0.119 4.522 4.640 0.000 0.000 0.198 33 D C 1.768 178.166 176.300 0.164 0.000 0.982 33 D CA 0.790 54.882 54.000 0.153 0.000 0.828 33 D CB -0.486 40.363 40.800 0.083 0.000 0.967 33 D HN 0.088 nan 8.370 nan 0.000 0.464 34 I N 1.506 122.167 120.570 0.152 0.000 2.394 34 I HA -0.154 4.017 4.170 0.000 0.000 0.251 34 I C 2.680 178.889 176.117 0.153 0.000 1.136 34 I CA 0.500 61.888 61.300 0.147 0.000 1.425 34 I CB -0.887 37.238 38.000 0.209 0.000 1.079 34 I HN -0.039 nan 8.210 nan 0.000 0.425 35 V N 0.249 120.251 119.914 0.147 0.000 2.453 35 V HA -0.219 3.901 4.120 0.000 0.000 0.247 35 V C 2.528 178.689 176.094 0.112 0.000 1.048 35 V CA 1.448 63.808 62.300 0.100 0.000 1.049 35 V CB -0.942 30.900 31.823 0.032 0.000 0.672 35 V HN 0.419 nan 8.190 nan 0.000 0.457 36 H N 0.363 119.509 119.070 0.127 0.000 2.457 36 H HA -0.087 4.469 4.556 0.000 0.000 0.294 36 H C 2.446 177.877 175.328 0.171 0.000 1.064 36 H CA 1.859 57.999 56.048 0.153 0.000 1.330 36 H CB -0.058 29.752 29.762 0.080 0.000 1.395 36 H HN 0.443 nan 8.280 nan 0.000 0.541 37 T N 0.189 114.876 114.554 0.222 0.000 2.652 37 T HA -0.126 4.224 4.350 0.000 0.000 0.267 37 T C 2.058 176.835 174.700 0.129 0.000 1.039 37 T CA 1.370 63.561 62.100 0.150 0.000 1.153 37 T CB -0.556 68.373 68.868 0.102 0.000 0.863 37 T HN 0.154 nan 8.240 nan 0.000 0.428 38 V N 0.517 120.499 119.914 0.114 0.000 3.461 38 V HA 0.163 4.283 4.120 0.000 0.000 0.267 38 V C 1.623 177.743 176.094 0.043 0.000 1.186 38 V CA 0.620 62.959 62.300 0.066 0.000 1.154 38 V CB -0.749 31.102 31.823 0.046 0.000 0.802 38 V HN 0.456 nan 8.190 nan 0.000 0.474 39 F N 0.872 120.827 119.950 0.007 0.000 2.187 39 F HA -0.063 4.464 4.527 0.000 0.000 0.295 39 F C 2.346 178.163 175.800 0.029 0.000 1.091 39 F CA 2.153 60.144 58.000 -0.016 0.000 1.308 39 F CB -0.236 38.698 39.000 -0.110 0.000 1.030 39 F HN 0.168 nan 8.300 nan 0.000 0.487 40 T N -1.082 113.592 114.554 0.201 0.000 2.746 40 T HA -0.218 4.132 4.350 0.000 0.000 0.267 40 T C 2.239 176.968 174.700 0.048 0.000 1.039 40 T CA 1.547 63.739 62.100 0.153 0.000 1.142 40 T CB -0.589 68.380 68.868 0.168 0.000 0.866 40 T HN 0.277 nan 8.240 nan 0.000 0.444 41 S N 1.111 116.825 115.700 0.023 0.000 2.351 41 S HA -0.126 4.344 4.470 0.000 0.000 0.220 41 S C 2.250 176.819 174.600 -0.051 0.000 1.035 41 S CA 1.721 59.923 58.200 0.003 0.000 1.031 41 S CB -0.534 62.671 63.200 0.010 0.000 0.928 41 S HN 0.467 nan 8.310 nan 0.000 0.433 42 V N 0.367 120.193 119.914 -0.147 0.000 3.305 42 V HA 0.083 4.203 4.120 0.000 0.000 0.269 42 V C 1.662 177.621 176.094 -0.226 0.000 1.157 42 V CA 1.494 63.676 62.300 -0.196 0.000 1.157 42 V CB -1.015 30.651 31.823 -0.262 0.000 0.772 42 V HN 0.294 nan 8.190 nan 0.000 0.498 43 N N 1.598 120.171 118.700 -0.212 0.000 2.197 43 N HA 0.016 4.756 4.740 0.000 0.000 0.184 43 N C 1.772 177.256 175.510 -0.043 0.000 1.030 43 N CA 1.669 54.642 53.050 -0.129 0.000 0.851 43 N CB -0.291 38.171 38.487 -0.041 0.000 1.003 43 N HN 0.528 nan 8.380 nan 0.000 0.430 44 K N 0.443 120.857 120.400 0.023 0.000 2.155 44 K HA 0.062 4.382 4.320 0.000 0.000 0.203 44 K C 1.035 177.687 176.600 0.085 0.000 1.052 44 K CA 0.833 57.184 56.287 0.107 0.000 0.948 44 K CB -0.010 32.603 32.500 0.188 0.000 0.728 44 K HN 0.112 nan 8.250 nan 0.000 0.448 45 N N 1.359 120.080 118.700 0.035 0.000 2.409 45 N HA -0.115 4.625 4.740 0.000 0.000 0.179 45 N C 1.388 176.892 175.510 -0.011 0.000 1.032 45 N CA 0.958 54.026 53.050 0.030 0.000 0.898 45 N CB 0.064 38.557 38.487 0.010 0.000 0.971 45 N HN 0.326 nan 8.380 nan 0.000 0.441 46 K N 1.035 121.405 120.400 -0.049 0.000 2.365 46 K HA 0.004 4.324 4.320 0.000 0.000 0.197 46 K C 0.467 177.013 176.600 -0.090 0.000 1.042 46 K CA 0.017 56.263 56.287 -0.069 0.000 0.987 46 K CB 0.144 32.593 32.500 -0.086 0.000 0.779 46 K HN 0.163 nan 8.250 nan 0.000 0.484 47 R N 1.040 121.469 120.500 -0.119 0.000 2.500 47 R HA 0.231 4.571 4.340 0.000 0.000 0.275 47 R C -0.830 175.366 176.300 -0.173 0.000 1.051 47 R CA -0.819 55.163 56.100 -0.196 0.000 1.088 47 R CB 0.630 30.727 30.300 -0.338 0.000 1.063 47 R HN -0.080 nan 8.270 nan 0.000 0.511 48 Q N 0.565 120.250 119.800 -0.191 0.000 2.169 48 Q HA 0.551 4.891 4.340 0.000 0.000 0.234 48 Q C -0.258 175.594 176.000 -0.248 0.000 0.980 48 Q CA -0.434 55.287 55.803 -0.137 0.000 0.941 48 Q CB 1.492 30.181 28.738 -0.083 0.000 1.199 48 Q HN 0.815 nan 8.270 nan 0.000 0.496 49 A N 0.136 122.898 122.820 -0.096 0.000 2.275 49 A HA 0.707 5.027 4.320 0.000 0.000 0.282 49 A C -0.992 176.629 177.584 0.063 0.000 1.275 49 A CA -0.086 51.940 52.037 -0.018 0.000 0.842 49 A CB 0.243 19.396 19.000 0.255 0.000 1.280 49 A HN 0.728 nan 8.150 nan 0.000 0.508 50 Y N -4.551 115.705 120.300 -0.074 0.000 2.689 50 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 50 Y C -0.662 175.198 175.900 -0.067 0.000 1.208 50 Y CA -0.952 57.096 58.100 -0.086 0.000 1.055 50 Y CB 0.858 39.263 38.460 -0.092 0.000 1.304 50 Y HN 1.204 nan 8.280 nan 0.000 0.455 51 A N 1.113 123.802 122.820 -0.219 0.000 2.612 51 A HA 0.647 4.967 4.320 0.000 0.000 0.293 51 A C -2.229 175.198 177.584 -0.261 0.000 1.075 51 A CA -0.556 51.287 52.037 -0.324 0.000 0.680 51 A CB 1.646 20.474 19.000 -0.287 0.000 1.279 51 A HN 1.215 nan 8.150 nan 0.000 0.411 52 V N 1.582 121.361 119.914 -0.225 0.000 2.547 52 V HA 0.698 4.818 4.120 0.000 0.000 0.299 52 V C 0.726 176.780 176.094 -0.066 0.000 1.040 52 V CA 0.363 62.595 62.300 -0.113 0.000 0.913 52 V CB 1.738 33.506 31.823 -0.090 0.000 0.992 52 V HN 1.667 nan 8.190 nan 0.000 0.449 53 S N 4.268 119.959 115.700 -0.017 0.000 2.640 53 S HA 0.332 4.802 4.470 0.000 0.000 0.262 53 S C 0.707 175.342 174.600 0.059 0.000 1.232 53 S CA 0.042 58.256 58.200 0.024 0.000 0.988 53 S CB 0.835 64.054 63.200 0.031 0.000 1.034 53 S HN 0.791 nan 8.310 nan 0.000 0.569 54 E N 0.509 120.756 120.200 0.079 0.000 2.042 54 E HA 0.117 4.467 4.350 0.000 0.000 0.189 54 E C 1.151 177.758 176.600 0.011 0.000 0.974 54 E CA 0.903 57.346 56.400 0.072 0.000 0.806 54 E CB -0.049 29.689 29.700 0.064 0.000 0.769 54 E HN 0.449 nan 8.360 nan 0.000 0.451 55 K N 0.792 121.139 120.400 -0.089 0.000 2.551 55 K HA 0.310 4.630 4.320 0.000 0.000 0.204 55 K C -0.421 176.224 176.600 0.075 0.000 1.033 55 K CA -0.054 56.083 56.287 -0.251 0.000 1.187 55 K CB 0.284 32.624 32.500 -0.267 0.000 0.900 55 K HN 0.032 nan 8.250 nan 0.000 0.499 56 A N -0.079 122.826 122.820 0.142 0.000 2.362 56 A HA 0.527 4.847 4.320 0.000 0.000 0.276 56 A C 1.187 178.890 177.584 0.199 0.000 1.153 56 A CA 0.583 52.703 52.037 0.138 0.000 0.813 56 A CB 0.237 19.281 19.000 0.073 0.000 1.081 56 A HN 0.475 nan 8.150 nan 0.000 0.507 57 G N 1.232 110.122 108.800 0.150 0.000 2.284 57 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 57 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 57 G C 0.550 175.492 174.900 0.070 0.000 1.009 57 G CA 0.310 45.459 45.100 0.082 0.000 0.625 57 G HN 0.894 nan 8.290 nan 0.000 0.501 58 H N 1.739 120.834 119.070 0.042 0.000 2.645 58 H HA 0.131 4.687 4.556 0.000 0.000 0.300 58 H C 1.938 177.287 175.328 0.034 0.000 1.065 58 H CA 0.935 57.008 56.048 0.041 0.000 1.173 58 H CB 0.174 29.958 29.762 0.037 0.000 1.383 58 H HN 0.747 nan 8.280 nan 0.000 0.566 59 Q N 0.272 120.152 119.800 0.133 0.000 2.222 59 Q HA 0.135 4.475 4.340 0.000 0.000 0.206 59 Q C 0.120 176.160 176.000 0.067 0.000 0.877 59 Q CA 0.017 55.873 55.803 0.088 0.000 0.958 59 Q CB 0.870 29.651 28.738 0.071 0.000 1.075 59 Q HN 0.026 nan 8.270 nan 0.000 0.483 60 T N -0.639 113.954 114.554 0.066 0.000 2.792 60 T HA 0.478 4.829 4.350 0.000 0.000 0.303 60 T C -1.541 173.190 174.700 0.051 0.000 1.310 60 T CA -0.444 61.689 62.100 0.054 0.000 1.007 60 T CB 2.161 71.058 68.868 0.048 0.000 1.335 60 T HN 0.093 nan 8.240 nan 0.000 0.504 61 S N 0.824 116.554 115.700 0.050 0.000 2.557 61 S HA 0.858 5.328 4.470 0.000 0.000 0.291 61 S C -1.145 173.488 174.600 0.055 0.000 1.116 61 S CA -0.597 57.628 58.200 0.041 0.000 0.992 61 S CB 1.499 64.724 63.200 0.041 0.000 1.028 61 S HN 1.051 nan 8.310 nan 0.000 0.484 62 A N 2.794 125.637 122.820 0.038 0.000 2.455 62 A HA 0.814 5.134 4.320 0.000 0.000 0.300 62 A C -1.013 176.560 177.584 -0.019 0.000 1.040 62 A CA -0.839 51.237 52.037 0.065 0.000 0.697 62 A CB 1.150 20.196 19.000 0.078 0.000 1.265 62 A HN 0.581 nan 8.150 nan 0.000 0.407 63 E N 0.563 120.723 120.200 -0.066 0.000 2.316 63 E HA 0.582 4.932 4.350 0.000 0.000 0.258 63 E C -0.250 176.019 176.600 -0.552 0.000 0.952 63 E CA -0.872 55.292 56.400 -0.392 0.000 0.818 63 E CB 1.363 30.640 29.700 -0.706 0.000 1.260 63 E HN 0.448 nan 8.360 nan 0.000 0.416 64 S N -0.776 114.545 115.700 -0.631 0.000 2.601 64 S HA 0.398 4.868 4.470 0.000 0.000 0.271 64 S C -0.558 173.576 174.600 -0.777 0.000 1.305 64 S CA -0.210 57.702 58.200 -0.480 0.000 1.022 64 S CB 0.320 63.344 63.200 -0.293 0.000 0.940 64 S HN 0.593 nan 8.310 nan 0.000 0.525 65 W N 2.105 123.398 121.300 -0.011 0.000 5.194 65 W HA 0.409 5.069 4.660 -0.000 0.000 0.169 65 W C 1.049 177.565 176.519 -0.005 0.000 1.110 65 W CA 0.208 57.549 57.345 -0.007 0.000 1.861 65 W CB -0.622 28.836 29.460 -0.004 0.000 0.573 65 W HN 1.178 nan 8.180 nan 0.000 1.069 66 G N 0.866 109.804 108.800 0.230 0.000 2.584 66 G HA2 -0.198 3.762 3.960 0.000 0.000 0.229 66 G HA3 -0.198 3.762 3.960 0.000 0.000 0.229 66 G C -0.074 174.900 174.900 0.123 0.000 1.320 66 G CA -0.264 44.915 45.100 0.131 0.000 0.891 66 G HN 0.031 nan 8.290 nan 0.000 0.573 67 T N 0.593 115.195 114.554 0.079 0.000 2.813 67 T HA 0.528 4.878 4.350 0.000 0.000 0.297 67 T C 1.675 176.407 174.700 0.053 0.000 1.036 67 T CA 2.034 64.168 62.100 0.056 0.000 1.044 67 T CB 0.930 69.821 68.868 0.039 0.000 0.993 67 T HN 2.586 nan 8.240 nan 0.000 0.535 68 G N 0.968 109.787 108.800 0.031 0.000 2.238 68 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 68 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 68 G C 0.145 175.044 174.900 -0.003 0.000 0.996 68 G CA 0.094 45.205 45.100 0.017 0.000 0.632 68 G HN 0.956 nan 8.290 nan 0.000 0.503 69 R N -0.694 119.805 120.500 -0.002 0.000 2.781 69 R HA 0.770 5.110 4.340 0.000 0.000 0.269 69 R C -0.499 175.795 176.300 -0.010 0.000 1.025 69 R CA -0.331 55.749 56.100 -0.033 0.000 0.914 69 R CB 0.910 31.151 30.300 -0.099 0.000 1.236 69 R HN 1.070 nan 8.270 nan 0.000 0.465 70 A N 1.177 123.984 122.820 -0.022 0.000 3.004 70 A HA 0.505 4.825 4.320 0.000 0.000 0.286 70 A C -0.509 177.082 177.584 0.012 0.000 1.632 70 A CA -0.394 51.642 52.037 -0.002 0.000 1.339 70 A CB -0.395 18.600 19.000 -0.008 0.000 1.136 70 A HN 0.521 nan 8.150 nan 0.000 0.577 71 V N 0.619 120.560 119.914 0.045 0.000 3.236 71 V HA 0.683 4.803 4.120 0.000 0.000 0.287 71 V C 0.030 176.189 176.094 0.109 0.000 1.491 71 V CA -0.052 62.299 62.300 0.085 0.000 1.037 71 V CB 1.813 33.711 31.823 0.125 0.000 1.160 71 V HN 1.245 nan 8.190 nan 0.000 0.453 72 A N 4.157 127.041 122.820 0.108 0.000 2.529 72 A HA 0.664 4.984 4.320 0.000 0.000 0.269 72 A C 0.876 178.521 177.584 0.102 0.000 1.509 72 A CA 0.236 52.327 52.037 0.090 0.000 0.857 72 A CB 0.408 19.449 19.000 0.069 0.000 1.531 72 A HN 0.916 nan 8.150 nan 0.000 0.541 73 R N -0.870 119.667 120.500 0.063 0.000 2.200 73 R HA 0.110 4.450 4.340 0.000 0.000 0.208 73 R C -0.013 176.293 176.300 0.009 0.000 1.033 73 R CA 0.209 56.325 56.100 0.026 0.000 1.000 73 R CB -0.254 30.054 30.300 0.013 0.000 0.906 73 R HN 0.524 nan 8.270 nan 0.000 0.462 74 I N 3.888 124.487 120.570 0.047 0.000 2.648 74 I HA 0.023 4.193 4.170 0.000 0.000 0.284 74 I C -1.970 174.184 176.117 0.062 0.000 1.153 74 I CA -2.732 58.610 61.300 0.070 0.000 1.426 74 I CB 0.084 38.139 38.000 0.092 0.000 1.381 74 I HN -0.138 nan 8.210 nan 0.000 0.571 75 P HA 0.191 nan 4.420 nan 0.000 0.271 75 P C 0.218 177.570 177.300 0.087 0.000 1.380 75 P CA 0.063 63.184 63.100 0.035 0.000 0.992 75 P CB 0.759 32.452 31.700 -0.012 0.000 1.230 76 R N 2.920 123.485 120.500 0.108 0.000 2.107 76 R HA 0.213 4.553 4.340 0.000 0.000 0.195 76 R C -0.088 176.279 176.300 0.113 0.000 1.214 76 R CA 0.521 56.683 56.100 0.103 0.000 1.129 76 R CB 0.527 30.886 30.300 0.099 0.000 1.045 76 R HN 0.216 nan 8.270 nan 0.000 0.489 77 V N 0.432 120.443 119.914 0.161 0.000 2.680 77 V HA 0.689 4.810 4.120 0.000 0.000 0.309 77 V C 0.207 176.487 176.094 0.311 0.000 1.052 77 V CA -0.092 62.308 62.300 0.166 0.000 0.908 77 V CB 1.609 33.494 31.823 0.104 0.000 1.001 77 V HN 0.677 nan 8.190 nan 0.000 0.431 78 G N 2.364 111.331 108.800 0.278 0.000 3.507 78 G HA2 0.378 4.338 3.960 0.000 0.000 0.162 78 G HA3 0.378 4.338 3.960 0.000 0.000 0.162 78 G C 0.534 175.586 174.900 0.254 0.000 1.230 78 G CA 0.310 45.671 45.100 0.435 0.000 1.412 78 G HN 1.071 nan 8.290 nan 0.000 0.723 79 G N 0.934 109.845 108.800 0.184 0.000 3.343 79 G HA2 0.607 4.567 3.960 0.000 0.000 0.264 79 G HA3 0.607 4.567 3.960 0.000 0.000 0.264 79 G C 0.757 175.707 174.900 0.084 0.000 0.884 79 G CA 1.105 46.278 45.100 0.120 0.000 1.916 79 G HN 1.896 nan 8.290 nan 0.000 0.618 80 G N -0.246 108.599 108.800 0.076 0.000 2.428 80 G HA2 0.493 4.454 3.960 0.000 0.000 0.202 80 G HA3 0.493 4.454 3.960 0.000 0.000 0.202 80 G C 0.313 175.251 174.900 0.063 0.000 1.247 80 G CA 0.362 45.496 45.100 0.057 0.000 1.020 80 G HN 2.362 nan 8.290 nan 0.000 0.529 81 G N -1.959 106.872 108.800 0.053 0.000 3.055 81 G HA2 0.429 4.389 3.960 0.000 0.000 0.654 81 G HA3 0.429 4.389 3.960 0.000 0.000 0.654 81 G C 0.616 175.542 174.900 0.044 0.000 1.134 81 G CA 0.928 46.060 45.100 0.054 0.000 1.049 81 G HN 2.368 nan 8.290 nan 0.000 0.458 82 T N 0.128 114.704 114.554 0.035 0.000 3.207 82 T HA 0.463 4.813 4.350 0.000 0.000 0.229 82 T C 1.876 176.593 174.700 0.029 0.000 0.999 82 T CA 1.270 63.387 62.100 0.028 0.000 1.386 82 T CB 0.306 69.188 68.868 0.022 0.000 1.130 82 T HN 1.691 nan 8.240 nan 0.000 0.435 83 G N 1.182 109.998 108.800 0.027 0.000 4.433 83 G HA2 0.483 4.443 3.960 0.000 0.000 0.304 83 G HA3 0.483 4.443 3.960 0.000 0.000 0.304 83 G C -0.202 174.716 174.900 0.029 0.000 1.254 83 G CA -0.687 44.429 45.100 0.027 0.000 0.999 83 G HN 0.355 nan 8.290 nan 0.000 0.576 84 R N 1.201 121.722 120.500 0.035 0.000 2.472 84 R HA 0.388 4.728 4.340 0.000 0.000 0.294 84 R C -0.326 176.001 176.300 0.044 0.000 1.243 84 R CA -0.293 55.829 56.100 0.037 0.000 1.023 84 R CB 1.465 31.787 30.300 0.037 0.000 1.157 84 R HN 0.340 nan 8.270 nan 0.000 0.530 85 S N 0.628 116.354 115.700 0.044 0.000 2.747 85 S HA 0.920 5.390 4.470 0.000 0.000 0.300 85 S C 0.392 175.027 174.600 0.057 0.000 1.121 85 S CA -0.394 57.840 58.200 0.056 0.000 0.995 85 S CB 2.078 65.313 63.200 0.059 0.000 1.113 85 S HN 0.798 nan 8.310 nan 0.000 0.547 86 G N -0.003 108.847 108.800 0.082 0.000 2.675 86 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 86 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 86 G C -0.051 174.871 174.900 0.036 0.000 1.215 86 G CA 0.005 45.167 45.100 0.104 0.000 0.777 86 G HN 0.636 nan 8.290 nan 0.000 0.638 87 Q N 0.344 120.140 119.800 -0.007 0.000 2.008 87 Q HA 0.110 4.451 4.340 0.000 0.000 0.196 87 Q C 1.944 177.915 176.000 -0.047 0.000 0.973 87 Q CA 2.840 58.608 55.803 -0.058 0.000 0.826 87 Q CB -0.455 28.199 28.738 -0.140 0.000 0.894 87 Q HN 1.083 nan 8.270 nan 0.000 0.439 88 G N -0.451 108.286 108.800 -0.105 0.000 3.392 88 G HA2 0.486 4.446 3.960 0.000 0.000 0.188 88 G HA3 0.486 4.446 3.960 0.000 0.000 0.188 88 G C -0.970 173.639 174.900 -0.485 0.000 1.485 88 G CA 0.151 45.058 45.100 -0.323 0.000 0.943 88 G HN 0.339 nan 8.290 nan 0.000 0.627 89 A N -0.243 121.990 122.820 -0.980 0.000 2.527 89 A HA 0.654 4.975 4.320 0.000 0.000 0.313 89 A C -1.354 176.178 177.584 -0.087 0.000 1.410 89 A CA -0.216 51.592 52.037 -0.381 0.000 1.060 89 A CB -0.725 18.136 19.000 -0.233 0.000 1.137 89 A HN 0.479 nan 8.150 nan 0.000 0.542 90 F N 1.279 121.139 119.950 -0.150 0.000 2.619 90 F HA 0.591 5.119 4.527 0.001 0.000 0.308 90 F C 0.379 176.153 175.800 -0.044 0.000 1.097 90 F CA 0.415 58.364 58.000 -0.084 0.000 0.953 90 F CB 2.073 41.023 39.000 -0.084 0.000 1.287 90 F HN 1.190 nan 8.300 nan 0.000 0.446 91 G N 4.623 113.101 108.800 -0.536 0.000 2.846 91 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 91 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 91 G C 0.105 174.909 174.900 -0.159 0.000 1.017 91 G CA -0.017 44.943 45.100 -0.232 0.000 1.188 91 G HN 0.989 nan 8.290 nan 0.000 0.518 92 N N 1.663 120.258 118.700 -0.175 0.000 2.368 92 N HA -0.054 4.686 4.740 0.000 0.000 0.176 92 N C 2.128 177.614 175.510 -0.040 0.000 1.021 92 N CA 0.895 53.902 53.050 -0.072 0.000 0.888 92 N CB -0.057 38.419 38.487 -0.018 0.000 0.995 92 N HN 0.628 nan 8.380 nan 0.000 0.437 93 M N 1.154 120.723 119.600 -0.052 0.000 2.296 93 M HA 0.044 4.524 4.480 0.000 0.000 0.265 93 M C 0.024 176.316 176.300 -0.013 0.000 1.064 93 M CA 0.710 55.992 55.300 -0.030 0.000 1.109 93 M CB 0.090 32.672 32.600 -0.029 0.000 1.396 93 M HN 0.042 nan 8.290 nan 0.000 0.430 94 C N 1.885 121.178 119.300 -0.011 0.000 2.593 94 C HA 0.288 4.748 4.460 0.000 0.000 0.409 94 C C 0.745 175.739 174.990 0.006 0.000 1.304 94 C CA -0.823 58.201 59.018 0.009 0.000 2.007 94 C CB -0.310 27.447 27.740 0.028 0.000 2.614 94 C HN 0.393 nan 8.230 nan 0.000 0.585 95 R N 1.601 122.109 120.500 0.013 0.000 2.267 95 R HA 0.445 4.785 4.340 0.000 0.000 0.319 95 R C 0.967 177.277 176.300 0.017 0.000 1.067 95 R CA 1.004 57.112 56.100 0.013 0.000 0.936 95 R CB 0.092 30.400 30.300 0.013 0.000 1.006 95 R HN 1.177 nan 8.270 nan 0.000 0.452 96 G N 2.532 111.341 108.800 0.015 0.000 2.165 96 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 96 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 96 G C 0.196 175.107 174.900 0.019 0.000 1.035 96 G CA -0.064 45.047 45.100 0.019 0.000 0.744 96 G HN 0.881 nan 8.290 nan 0.000 0.501 97 G N -0.017 108.789 108.800 0.009 0.000 2.463 97 G HA2 0.688 4.648 3.960 0.000 0.000 0.211 97 G HA3 0.688 4.648 3.960 0.000 0.000 0.211 97 G C 0.599 175.490 174.900 -0.015 0.000 1.881 97 G CA 0.674 45.776 45.100 0.003 0.000 0.722 97 G HN 1.057 nan 8.290 nan 0.000 0.709 98 R N -1.409 119.067 120.500 -0.040 0.000 3.121 98 R HA 0.811 5.152 4.340 0.000 0.000 0.242 98 R C -0.901 175.385 176.300 -0.024 0.000 1.402 98 R CA -0.803 55.274 56.100 -0.040 0.000 1.042 98 R CB 0.950 31.204 30.300 -0.075 0.000 1.410 98 R HN 0.288 nan 8.270 nan 0.000 0.494 99 M N -0.094 119.497 119.600 -0.016 0.000 2.777 99 M HA 0.326 4.806 4.480 0.000 0.000 0.307 99 M C 0.151 176.471 176.300 0.033 0.000 1.228 99 M CA -0.903 54.407 55.300 0.018 0.000 0.871 99 M CB 1.621 34.227 32.600 0.011 0.000 1.721 99 M HN 0.621 nan 8.290 nan 0.000 0.487 100 F N 1.880 121.801 119.950 -0.048 0.000 2.022 100 F HA 0.180 4.707 4.527 0.000 0.000 0.293 100 F C 0.837 176.619 175.800 -0.030 0.000 1.142 100 F CA 1.430 59.403 58.000 -0.046 0.000 1.177 100 F CB -0.113 38.867 39.000 -0.032 0.000 0.982 100 F HN 0.509 nan 8.300 nan 0.000 0.473 101 A N 2.391 124.969 122.820 -0.403 0.000 2.654 101 A HA 0.454 4.774 4.320 0.000 0.000 0.345 101 A C -2.477 175.009 177.584 -0.163 0.000 1.368 101 A CA -1.358 50.420 52.037 -0.431 0.000 0.895 101 A CB -1.056 17.717 19.000 -0.378 0.000 1.143 101 A HN 0.255 nan 8.150 nan 0.000 0.490 102 P HA 0.118 nan 4.420 nan 0.000 0.276 102 P C 0.218 177.457 177.300 -0.103 0.000 1.253 102 P CA 0.304 63.352 63.100 -0.086 0.000 0.766 102 P CB 0.830 32.497 31.700 -0.055 0.000 0.845 103 T N 3.768 118.234 114.554 -0.147 0.000 2.930 103 T HA 0.152 4.502 4.350 0.000 0.000 0.306 103 T C -0.058 174.517 174.700 -0.209 0.000 1.045 103 T CA 0.034 62.019 62.100 -0.191 0.000 1.134 103 T CB -0.151 68.496 68.868 -0.368 0.000 0.961 103 T HN 0.250 nan 8.240 nan 0.000 0.545 104 K N 2.785 123.100 120.400 -0.141 0.000 2.435 104 K HA 0.304 4.624 4.320 0.000 0.000 0.251 104 K C 0.773 177.246 176.600 -0.212 0.000 0.954 104 K CA -0.712 55.457 56.287 -0.198 0.000 0.820 104 K CB 1.561 34.029 32.500 -0.053 0.000 1.292 104 K HN 0.619 nan 8.250 nan 0.000 0.436 105 T N -0.169 114.067 114.554 -0.529 0.000 3.067 105 T HA 0.031 4.381 4.350 0.000 0.000 0.261 105 T C 0.832 175.333 174.700 -0.332 0.000 1.110 105 T CA 0.898 62.745 62.100 -0.423 0.000 1.113 105 T CB -0.029 68.469 68.868 -0.615 0.000 0.917 105 T HN 0.548 nan 8.240 nan 0.000 0.499 106 W N 1.815 123.142 121.300 0.046 0.000 2.436 106 W HA 0.216 4.876 4.660 0.000 0.000 0.284 106 W C 1.243 177.744 176.519 -0.031 0.000 1.225 106 W CA -0.654 56.696 57.345 0.009 0.000 1.271 106 W CB -0.029 29.424 29.460 -0.012 0.000 1.114 106 W HN -0.074 nan 8.180 nan 0.000 0.559 107 R N 2.291 122.827 120.500 0.060 0.000 2.615 107 R HA 0.157 4.497 4.340 0.000 0.000 0.270 107 R C 0.622 176.724 176.300 -0.330 0.000 1.081 107 R CA -0.562 55.470 56.100 -0.114 0.000 1.154 107 R CB 0.390 30.584 30.300 -0.176 0.000 1.063 107 R HN -0.065 nan 8.270 nan 0.000 0.519 108 K N 0.611 120.762 120.400 -0.415 0.000 2.126 108 K HA 0.074 4.394 4.320 0.000 0.000 0.257 108 K C -0.438 175.710 176.600 -0.754 0.000 1.007 108 K CA -0.171 55.890 56.287 -0.377 0.000 0.928 108 K CB 0.850 33.235 32.500 -0.192 0.000 1.013 108 K HN 0.643 nan 8.250 nan 0.000 0.473 109 W N -0.466 120.851 121.300 0.028 0.000 5.070 109 W HA 0.145 4.805 4.660 0.000 0.000 0.176 109 W C 0.318 176.845 176.519 0.013 0.000 1.077 109 W CA -0.477 56.880 57.345 0.020 0.000 1.880 109 W CB 0.051 29.519 29.460 0.012 0.000 0.615 109 W HN 0.497 nan 8.180 nan 0.000 1.044 110 N N 2.586 121.418 118.700 0.221 0.000 2.452 110 N HA 0.224 4.965 4.740 0.000 0.000 0.266 110 N C -0.456 175.100 175.510 0.077 0.000 1.175 110 N CA 0.553 53.680 53.050 0.129 0.000 0.945 110 N CB 0.942 39.492 38.487 0.106 0.000 1.063 110 N HN -0.026 nan 8.380 nan 0.000 0.472 111 V N 0.477 120.430 119.914 0.063 0.000 3.113 111 V HA 0.631 4.752 4.120 0.000 0.000 0.316 111 V C 0.067 176.184 176.094 0.039 0.000 1.125 111 V CA -1.087 61.240 62.300 0.044 0.000 1.026 111 V CB 1.549 33.398 31.823 0.044 0.000 1.080 111 V HN 0.465 nan 8.190 nan 0.000 0.444 112 K N 0.818 121.238 120.400 0.033 0.000 2.109 112 K HA 0.831 5.152 4.320 0.000 0.000 0.243 112 K C -0.723 175.898 176.600 0.035 0.000 1.006 112 K CA 0.052 56.359 56.287 0.033 0.000 0.917 112 K CB 1.516 34.033 32.500 0.028 0.000 1.081 112 K HN 1.377 nan 8.250 nan 0.000 0.468 113 V N -0.918 119.019 119.914 0.038 0.000 3.225 113 V HA 0.438 4.558 4.120 0.000 0.000 0.293 113 V C -0.913 175.209 176.094 0.048 0.000 1.405 113 V CA -1.377 60.947 62.300 0.039 0.000 1.038 113 V CB 1.661 33.505 31.823 0.036 0.000 1.123 113 V HN 0.802 nan 8.190 nan 0.000 0.447 114 N N 1.169 119.895 118.700 0.044 0.000 2.508 114 N HA 0.138 4.878 4.740 0.000 0.000 0.264 114 N C 0.676 176.230 175.510 0.073 0.000 1.216 114 N CA -0.195 52.888 53.050 0.056 0.000 0.943 114 N CB 0.866 39.373 38.487 0.033 0.000 1.113 114 N HN 1.020 nan 8.380 nan 0.000 0.447 115 H N 1.933 121.013 119.070 0.017 0.000 2.482 115 H HA 0.072 4.628 4.556 0.000 0.000 0.286 115 H C 0.702 176.046 175.328 0.027 0.000 1.017 115 H CA 0.838 56.898 56.048 0.020 0.000 1.322 115 H CB 0.568 30.339 29.762 0.014 0.000 1.426 115 H HN 0.502 nan 8.280 nan 0.000 0.546 116 N N 0.953 119.683 118.700 0.051 0.000 2.494 116 N HA -0.074 4.666 4.740 0.000 0.000 0.182 116 N C 1.184 176.695 175.510 0.002 0.000 1.076 116 N CA 0.395 53.458 53.050 0.023 0.000 0.908 116 N CB 0.197 38.709 38.487 0.042 0.000 0.967 116 N HN 0.604 nan 8.380 nan 0.000 0.449 117 E N 0.190 120.387 120.200 -0.005 0.000 2.318 117 E HA 0.005 4.356 4.350 0.000 0.000 0.193 117 E C 1.451 178.067 176.600 0.027 0.000 0.998 117 E CA 0.353 56.769 56.400 0.026 0.000 0.859 117 E CB 0.337 30.050 29.700 0.023 0.000 0.812 117 E HN 0.277 nan 8.360 nan 0.000 0.492 118 K N 0.925 121.281 120.400 -0.075 0.000 2.001 118 K HA -0.144 4.177 4.320 0.000 0.000 0.208 118 K C 2.048 178.582 176.600 -0.110 0.000 1.048 118 K CA 1.378 57.596 56.287 -0.116 0.000 0.932 118 K CB -0.036 32.326 32.500 -0.228 0.000 0.715 118 K HN -0.032 nan 8.250 nan 0.000 0.437 119 R N -0.266 120.138 120.500 -0.160 0.000 2.280 119 R HA -0.095 4.245 4.340 0.000 0.000 0.207 119 R C 1.723 178.006 176.300 -0.029 0.000 1.043 119 R CA 1.082 57.123 56.100 -0.099 0.000 1.006 119 R CB -1.176 29.066 30.300 -0.098 0.000 0.885 119 R HN 0.291 nan 8.270 nan 0.000 0.467 120 Y N 0.643 120.890 120.300 -0.088 0.000 2.347 120 Y HA 0.275 4.825 4.550 0.000 0.000 0.294 120 Y C 2.350 178.219 175.900 -0.051 0.000 1.117 120 Y CA 1.022 59.084 58.100 -0.062 0.000 1.184 120 Y CB -0.135 38.299 38.460 -0.042 0.000 1.047 120 Y HN 0.136 nan 8.280 nan 0.000 0.546 121 A N -1.340 121.532 122.820 0.087 0.000 1.929 121 A HA -0.157 4.163 4.320 0.000 0.000 0.216 121 A C 2.255 179.817 177.584 -0.037 0.000 1.176 121 A CA 2.030 54.096 52.037 0.047 0.000 0.628 121 A CB -1.337 17.704 19.000 0.068 0.000 0.816 121 A HN 0.431 nan 8.150 nan 0.000 0.444 122 T N -0.699 113.822 114.554 -0.055 0.000 2.867 122 T HA 0.059 4.410 4.350 0.000 0.000 0.268 122 T C 1.916 176.547 174.700 -0.114 0.000 1.057 122 T CA 1.707 63.771 62.100 -0.061 0.000 1.136 122 T CB -0.378 68.463 68.868 -0.044 0.000 0.874 122 T HN 0.495 nan 8.240 nan 0.000 0.466 123 A N -0.025 122.674 122.820 -0.201 0.000 1.929 123 A HA 0.059 4.379 4.320 0.000 0.000 0.216 123 A C 2.603 179.996 177.584 -0.318 0.000 1.176 123 A CA 1.959 53.811 52.037 -0.309 0.000 0.628 123 A CB -0.981 17.783 19.000 -0.393 0.000 0.816 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 S N -0.538 114.975 115.700 -0.312 0.000 2.371 124 S HA 0.071 4.541 4.470 0.000 0.000 0.224 124 S C 2.147 176.686 174.600 -0.103 0.000 1.029 124 S CA 1.294 59.357 58.200 -0.228 0.000 0.978 124 S CB -0.364 62.733 63.200 -0.173 0.000 0.833 124 S HN 0.732 nan 8.310 nan 0.000 0.466 125 A N 1.151 123.925 122.820 -0.076 0.000 1.968 125 A HA 0.129 4.449 4.320 0.000 0.000 0.217 125 A C 2.060 179.642 177.584 -0.003 0.000 1.169 125 A CA 0.902 52.915 52.037 -0.040 0.000 0.638 125 A CB -0.484 18.498 19.000 -0.029 0.000 0.812 125 A HN 0.562 nan 8.150 nan 0.000 0.446 126 I N -0.495 120.077 120.570 0.004 0.000 2.876 126 I HA -0.023 4.147 4.170 0.000 0.000 0.264 126 I C 2.466 178.698 176.117 0.192 0.000 1.204 126 I CA 1.149 62.515 61.300 0.110 0.000 1.485 126 I CB -0.595 37.482 38.000 0.129 0.000 1.103 126 I HN 0.341 nan 8.210 nan 0.000 0.446 127 A N 0.462 123.318 122.820 0.062 0.000 2.014 127 A HA 0.008 4.328 4.320 0.000 0.000 0.218 127 A C 2.397 180.067 177.584 0.144 0.000 1.163 127 A CA 1.300 53.429 52.037 0.153 0.000 0.652 127 A CB -0.447 18.558 19.000 0.009 0.000 0.808 127 A HN 0.395 nan 8.150 nan 0.000 0.449 128 A N -0.967 121.899 122.820 0.077 0.000 2.066 128 A HA 0.034 4.354 4.320 0.000 0.000 0.218 128 A C 2.120 179.759 177.584 0.092 0.000 1.157 128 A CA 1.853 53.925 52.037 0.058 0.000 0.670 128 A CB -0.788 18.207 19.000 -0.008 0.000 0.804 128 A HN 0.395 nan 8.150 nan 0.000 0.453 129 T N -0.016 114.618 114.554 0.132 0.000 2.942 129 T HA 0.115 4.465 4.350 0.000 0.000 0.265 129 T C 2.102 176.894 174.700 0.153 0.000 1.062 129 T CA 1.065 63.255 62.100 0.151 0.000 1.139 129 T CB -0.197 68.770 68.868 0.166 0.000 0.883 129 T HN 0.530 nan 8.240 nan 0.000 0.468 130 A N 0.849 123.772 122.820 0.173 0.000 2.119 130 A HA 0.215 4.536 4.320 0.000 0.000 0.217 130 A C 1.247 178.867 177.584 0.059 0.000 1.153 130 A CA 0.257 52.335 52.037 0.069 0.000 0.692 130 A CB -0.318 18.719 19.000 0.062 0.000 0.799 130 A HN 0.358 nan 8.150 nan 0.000 0.458 131 V N -0.270 119.697 119.914 0.088 0.000 2.407 131 V HA 0.556 4.676 4.120 0.000 0.000 0.278 131 V C 1.155 177.304 176.094 0.092 0.000 1.037 131 V CA 0.025 62.371 62.300 0.076 0.000 0.900 131 V CB 1.154 33.020 31.823 0.072 0.000 0.983 131 V HN 0.408 nan 8.190 nan 0.000 0.459 132 A N 4.483 127.354 122.820 0.085 0.000 2.016 132 A HA -0.009 4.311 4.320 0.000 0.000 0.217 132 A C 2.202 179.844 177.584 0.097 0.000 1.162 132 A CA 1.602 53.700 52.037 0.101 0.000 0.662 132 A CB -0.463 18.585 19.000 0.081 0.000 0.812 132 A HN 1.311 nan 8.150 nan 0.000 0.450 133 S N -0.076 115.674 115.700 0.084 0.000 2.402 133 S HA -0.041 4.429 4.470 0.000 0.000 0.229 133 S C 1.751 176.416 174.600 0.108 0.000 1.021 133 S CA 1.093 59.342 58.200 0.081 0.000 0.974 133 S CB -0.417 62.824 63.200 0.068 0.000 0.800 133 S HN 0.300 nan 8.310 nan 0.000 0.484 134 L N 1.436 122.735 121.223 0.127 0.000 2.093 134 L HA 0.031 4.372 4.340 0.000 0.000 0.208 134 L C 2.651 179.639 176.870 0.197 0.000 1.085 134 L CA 1.062 56.006 54.840 0.173 0.000 0.755 134 L CB -1.332 40.797 42.059 0.117 0.000 0.904 134 L HN 0.292 nan 8.230 nan 0.000 0.435 135 V N 0.823 120.840 119.914 0.172 0.000 2.244 135 V HA -0.260 3.860 4.120 0.000 0.000 0.244 135 V C 2.456 178.665 176.094 0.192 0.000 1.042 135 V CA 1.782 64.205 62.300 0.205 0.000 1.006 135 V CB -0.726 31.233 31.823 0.226 0.000 0.641 135 V HN 0.476 nan 8.190 nan 0.000 0.446 136 L N -0.029 121.267 121.223 0.122 0.000 2.551 136 L HA 0.288 4.628 4.340 0.000 0.000 0.228 136 L C 2.062 178.966 176.870 0.058 0.000 1.153 136 L CA 1.780 56.661 54.840 0.068 0.000 0.851 136 L CB -1.239 40.840 42.059 0.032 0.000 0.959 136 L HN 0.113 nan 8.230 nan 0.000 0.451 137 A N 0.548 123.420 122.820 0.086 0.000 1.843 137 A HA -0.030 4.290 4.320 0.000 0.000 0.213 137 A C 2.548 180.153 177.584 0.035 0.000 1.239 137 A CA 1.074 53.144 52.037 0.055 0.000 0.606 137 A CB -0.611 18.431 19.000 0.070 0.000 0.903 137 A HN 0.381 nan 8.150 nan 0.000 0.455 138 R N -1.083 119.476 120.500 0.097 0.000 2.083 138 R HA -0.098 4.243 4.340 0.000 0.000 0.237 138 R C 1.506 177.780 176.300 -0.043 0.000 1.137 138 R CA 2.012 58.151 56.100 0.065 0.000 0.951 138 R CB -0.222 30.246 30.300 0.281 0.000 0.851 138 R HN 0.607 nan 8.270 nan 0.000 0.434 139 G N -2.126 106.606 108.800 -0.112 0.000 4.103 139 G HA2 -0.030 3.930 3.960 0.000 0.000 0.163 139 G HA3 -0.030 3.930 3.960 0.000 0.000 0.163 139 G C -0.581 174.137 174.900 -0.303 0.000 0.840 139 G CA -0.405 44.545 45.100 -0.249 0.000 0.905 139 G HN 0.381 nan 8.290 nan 0.000 0.377 140 H N 0.516 119.605 119.070 0.033 0.000 2.679 140 H HA 0.827 5.383 4.556 0.000 0.000 0.369 140 H C 0.442 175.761 175.328 -0.016 0.000 1.178 140 H CA 0.345 56.407 56.048 0.022 0.000 1.419 140 H CB 1.029 30.838 29.762 0.077 0.000 1.458 140 H HN 0.237 nan 8.280 nan 0.000 0.605 141 R N -0.078 120.437 120.500 0.025 0.000 2.831 141 R HA 0.765 5.105 4.340 0.000 0.000 0.266 141 R C -1.807 174.360 176.300 -0.222 0.000 1.051 141 R CA -1.031 55.026 56.100 -0.071 0.000 0.943 141 R CB 2.179 32.432 30.300 -0.079 0.000 1.228 141 R HN 0.468 nan 8.270 nan 0.000 0.467 142 V N 0.780 120.557 119.914 -0.229 0.000 3.108 142 V HA 0.238 4.358 4.120 0.000 0.000 0.287 142 V C -0.631 175.356 176.094 -0.179 0.000 1.436 142 V CA -0.358 61.729 62.300 -0.355 0.000 1.001 142 V CB 2.364 33.850 31.823 -0.561 0.000 1.141 142 V HN 0.878 nan 8.190 nan 0.000 0.443 143 E N 2.268 122.381 120.200 -0.145 0.000 2.060 143 E HA 0.096 4.446 4.350 0.000 0.000 0.189 143 E C 0.701 177.268 176.600 -0.055 0.000 0.974 143 E CA 0.618 56.973 56.400 -0.074 0.000 0.808 143 E CB 0.138 29.810 29.700 -0.047 0.000 0.768 143 E HN 0.510 nan 8.360 nan 0.000 0.453 144 K N 1.690 122.058 120.400 -0.053 0.000 2.262 144 K HA 0.120 4.440 4.320 0.000 0.000 0.288 144 K C 0.415 177.026 176.600 0.018 0.000 1.090 144 K CA -0.055 56.225 56.287 -0.012 0.000 0.918 144 K CB 0.128 32.633 32.500 0.007 0.000 1.139 144 K HN 0.073 nan 8.250 nan 0.000 0.462 145 I N 5.032 125.612 120.570 0.016 0.000 2.193 145 I HA -0.051 4.120 4.170 0.000 0.000 0.240 145 I C -1.083 175.067 176.117 0.055 0.000 1.084 145 I CA 0.003 61.323 61.300 0.034 0.000 1.365 145 I CB -0.867 37.145 38.000 0.020 0.000 1.064 145 I HN 0.539 nan 8.210 nan 0.000 0.410 146 P HA 0.083 nan 4.420 nan 0.000 0.277 146 P C -0.553 176.781 177.300 0.056 0.000 1.271 146 P CA 0.003 63.127 63.100 0.040 0.000 0.795 146 P CB 0.501 32.216 31.700 0.025 0.000 1.101 147 E N -1.249 118.972 120.200 0.035 0.000 2.340 147 E HA -0.138 4.213 4.350 0.000 0.000 0.240 147 E C 0.219 176.836 176.600 0.028 0.000 1.154 147 E CA 0.073 56.489 56.400 0.026 0.000 0.717 147 E CB -1.455 28.294 29.700 0.083 0.000 1.250 147 E HN 0.376 nan 8.360 nan 0.000 0.386 148 I N -2.338 118.239 120.570 0.013 0.000 2.525 148 I HA 0.628 4.798 4.170 0.000 0.000 0.301 148 I C -2.097 173.957 176.117 -0.106 0.000 0.992 148 I CA -2.685 58.629 61.300 0.023 0.000 1.162 148 I CB 0.420 38.513 38.000 0.154 0.000 1.332 148 I HN -0.236 nan 8.210 nan 0.000 0.458 149 P HA 0.198 nan 4.420 nan 0.000 0.272 149 P C -0.570 176.620 177.300 -0.183 0.000 1.240 149 P CA -0.506 62.519 63.100 -0.125 0.000 0.791 149 P CB 1.106 32.903 31.700 0.162 0.000 0.978 150 L N 1.860 122.917 121.223 -0.277 0.000 2.349 150 L HA 0.274 4.614 4.340 0.000 0.000 0.275 150 L C -0.636 176.188 176.870 -0.077 0.000 1.115 150 L CA -0.152 54.627 54.840 -0.101 0.000 0.820 150 L CB 0.786 42.837 42.059 -0.013 0.000 1.135 150 L HN 0.079 nan 8.230 nan 0.000 0.445 151 V N 6.066 125.895 119.914 -0.142 0.000 2.483 151 V HA 0.524 4.644 4.120 0.000 0.000 0.297 151 V C -0.075 175.941 176.094 -0.131 0.000 1.027 151 V CA -0.594 61.582 62.300 -0.207 0.000 0.855 151 V CB 1.557 33.060 31.823 -0.533 0.000 0.995 151 V HN 0.652 nan 8.190 nan 0.000 0.424 152 V N 3.397 123.307 119.914 -0.006 0.000 3.369 152 V HA 0.677 4.797 4.120 0.000 0.000 0.301 152 V C 0.662 176.763 176.094 0.010 0.000 1.184 152 V CA 0.053 62.376 62.300 0.038 0.000 1.013 152 V CB 2.607 34.487 31.823 0.094 0.000 1.230 152 V HN 0.931 nan 8.190 nan 0.000 0.464 153 S N -0.431 115.288 115.700 0.031 0.000 2.623 153 S HA 0.258 4.728 4.470 0.000 0.000 0.278 153 S C 0.876 175.505 174.600 0.048 0.000 1.148 153 S CA 0.297 58.513 58.200 0.027 0.000 1.028 153 S CB 1.148 64.363 63.200 0.025 0.000 1.145 153 S HN 1.035 nan 8.310 nan 0.000 0.523 154 T N -0.133 114.448 114.554 0.045 0.000 3.278 154 T HA 0.158 4.509 4.350 0.000 0.000 0.251 154 T C 0.287 175.027 174.700 0.066 0.000 1.039 154 T CA 0.114 62.250 62.100 0.059 0.000 0.935 154 T CB -0.660 68.234 68.868 0.044 0.000 1.034 154 T HN 0.605 nan 8.240 nan 0.000 0.575 155 D N 0.467 120.902 120.400 0.058 0.000 2.340 155 D HA 0.034 4.674 4.640 0.000 0.000 0.220 155 D C 1.662 177.997 176.300 0.059 0.000 1.039 155 D CA -0.278 53.753 54.000 0.053 0.000 0.866 155 D CB -0.304 40.522 40.800 0.043 0.000 0.913 155 D HN 0.464 nan 8.370 nan 0.000 0.523 156 L N 0.174 121.441 121.223 0.074 0.000 2.141 156 L HA -0.104 4.236 4.340 0.000 0.000 0.209 156 L C 2.185 179.105 176.870 0.084 0.000 1.094 156 L CA 1.321 56.208 54.840 0.079 0.000 0.763 156 L CB -0.069 42.047 42.059 0.094 0.000 0.908 156 L HN -0.121 nan 8.230 nan 0.000 0.437 157 E N -0.264 120.003 120.200 0.112 0.000 2.204 157 E HA -0.135 4.215 4.350 0.000 0.000 0.194 157 E C 1.761 178.397 176.600 0.060 0.000 0.989 157 E CA 1.301 57.768 56.400 0.111 0.000 0.824 157 E CB -0.090 29.719 29.700 0.182 0.000 0.756 157 E HN 0.422 nan 8.360 nan 0.000 0.477 158 S N -0.132 115.600 115.700 0.054 0.000 2.701 158 S HA 0.193 4.663 4.470 0.000 0.000 0.220 158 S C 0.446 175.062 174.600 0.026 0.000 0.954 158 S CA -0.123 58.099 58.200 0.036 0.000 0.936 158 S CB -0.261 62.960 63.200 0.035 0.000 0.777 158 S HN 0.214 nan 8.310 nan 0.000 0.518 159 I N 1.678 122.263 120.570 0.025 0.000 2.342 159 I HA 0.183 4.353 4.170 0.000 0.000 0.291 159 I C 1.249 177.370 176.117 0.007 0.000 1.010 159 I CA -0.207 61.103 61.300 0.017 0.000 1.308 159 I CB 1.374 39.386 38.000 0.020 0.000 1.400 159 I HN 0.162 nan 8.210 nan 0.000 0.488 160 Q N 4.906 124.708 119.800 0.004 0.000 2.252 160 Q HA 0.057 4.397 4.340 0.000 0.000 0.195 160 Q C 0.493 176.491 176.000 -0.004 0.000 0.974 160 Q CA 0.641 56.443 55.803 -0.002 0.000 0.846 160 Q CB 0.558 29.295 28.738 -0.001 0.000 0.943 160 Q HN 0.461 nan 8.270 nan 0.000 0.516 161 K N -0.424 119.976 120.400 -0.001 0.000 2.166 161 K HA 0.156 4.476 4.320 0.000 0.000 0.245 161 K C 0.484 177.085 176.600 0.001 0.000 0.967 161 K CA 0.055 56.341 56.287 -0.001 0.000 0.863 161 K CB 1.498 33.997 32.500 -0.001 0.000 1.107 161 K HN -0.019 nan 8.250 nan 0.000 0.436 162 T N 0.543 115.098 114.554 0.001 0.000 2.915 162 T HA -0.079 4.271 4.350 0.000 0.000 0.269 162 T C 1.302 176.007 174.700 0.009 0.000 1.071 162 T CA 1.712 63.815 62.100 0.005 0.000 1.132 162 T CB -0.127 68.742 68.868 0.002 0.000 0.878 162 T HN 0.548 nan 8.240 nan 0.000 0.479 163 K N 1.029 121.432 120.400 0.004 0.000 2.097 163 K HA -0.018 4.302 4.320 0.000 0.000 0.206 163 K C 2.154 178.756 176.600 0.003 0.000 1.049 163 K CA 1.580 57.869 56.287 0.004 0.000 0.933 163 K CB -0.106 32.394 32.500 -0.000 0.000 0.717 163 K HN 0.506 nan 8.250 nan 0.000 0.442 164 E N -0.807 119.396 120.200 0.004 0.000 2.158 164 E HA -0.049 4.301 4.350 0.000 0.000 0.191 164 E C 1.874 178.479 176.600 0.009 0.000 0.982 164 E CA 0.713 57.116 56.400 0.004 0.000 0.823 164 E CB -0.016 29.687 29.700 0.005 0.000 0.766 164 E HN 0.394 nan 8.360 nan 0.000 0.468 165 A N 1.090 123.919 122.820 0.015 0.000 1.872 165 A HA -0.102 4.218 4.320 0.000 0.000 0.214 165 A C 2.481 180.086 177.584 0.036 0.000 1.187 165 A CA 0.887 52.939 52.037 0.025 0.000 0.614 165 A CB -0.578 18.436 19.000 0.024 0.000 0.826 165 A HN 0.094 nan 8.150 nan 0.000 0.442 166 V N -0.011 119.927 119.914 0.040 0.000 2.407 166 V HA -0.235 3.885 4.120 0.000 0.000 0.248 166 V C 2.998 179.100 176.094 0.014 0.000 1.055 166 V CA 1.865 64.206 62.300 0.067 0.000 1.049 166 V CB -1.136 30.735 31.823 0.079 0.000 0.662 166 V HN 0.600 nan 8.190 nan 0.000 0.455 167 A N -0.221 122.590 122.820 -0.016 0.000 1.969 167 A HA -0.001 4.319 4.320 0.000 0.000 0.218 167 A C 2.374 179.930 177.584 -0.047 0.000 1.169 167 A CA 1.785 53.791 52.037 -0.053 0.000 0.635 167 A CB -0.525 18.456 19.000 -0.033 0.000 0.810 167 A HN 0.546 nan 8.150 nan 0.000 0.445 168 A N -0.645 122.169 122.820 -0.010 0.000 1.897 168 A HA 0.110 4.431 4.320 0.000 0.000 0.215 168 A C 1.922 179.514 177.584 0.014 0.000 1.181 168 A CA 1.397 53.438 52.037 0.006 0.000 0.620 168 A CB -0.455 18.561 19.000 0.026 0.000 0.821 168 A HN 0.376 nan 8.150 nan 0.000 0.443 169 L N -0.289 120.956 121.223 0.035 0.000 2.201 169 L HA -0.059 4.281 4.340 0.000 0.000 0.212 169 L C 2.333 179.219 176.870 0.027 0.000 1.105 169 L CA 1.338 56.222 54.840 0.073 0.000 0.775 169 L CB -0.362 41.778 42.059 0.135 0.000 0.913 169 L HN 0.157 nan 8.230 nan 0.000 0.440 170 K N -0.248 120.085 120.400 -0.111 0.000 2.057 170 K HA -0.024 4.296 4.320 0.000 0.000 0.207 170 K C 2.088 178.601 176.600 -0.145 0.000 1.049 170 K CA 1.489 57.593 56.287 -0.305 0.000 0.931 170 K CB -0.314 31.927 32.500 -0.432 0.000 0.714 170 K HN 0.312 nan 8.250 nan 0.000 0.440 171 A N 0.178 122.945 122.820 -0.088 0.000 1.898 171 A HA -0.061 4.259 4.320 0.000 0.000 0.214 171 A C 2.322 179.877 177.584 -0.049 0.000 1.183 171 A CA 1.321 53.321 52.037 -0.062 0.000 0.622 171 A CB -0.545 18.429 19.000 -0.044 0.000 0.824 171 A HN 0.119 nan 8.150 nan 0.000 0.444 172 V N -0.612 119.285 119.914 -0.028 0.000 2.488 172 V HA 0.316 4.436 4.120 0.000 0.000 0.246 172 V C 1.216 177.288 176.094 -0.037 0.000 1.046 172 V CA 1.912 64.190 62.300 -0.037 0.000 1.053 172 V CB -0.161 31.671 31.823 0.015 0.000 0.679 172 V HN 1.415 nan 8.190 nan 0.000 0.458 173 G N -0.244 108.556 108.800 -0.001 0.000 2.953 173 G HA2 0.245 4.205 3.960 0.000 0.000 0.203 173 G HA3 0.245 4.205 3.960 0.000 0.000 0.203 173 G C -0.101 174.801 174.900 0.004 0.000 1.094 173 G CA -0.119 44.978 45.100 -0.005 0.000 1.016 173 G HN 1.508 nan 8.290 nan 0.000 0.535 174 A N 0.365 123.206 122.820 0.036 0.000 3.106 174 A HA 0.672 4.992 4.320 0.000 0.000 0.227 174 A C 0.256 177.865 177.584 0.042 0.000 0.920 174 A CA 0.818 52.845 52.037 -0.016 0.000 1.088 174 A CB 0.155 19.268 19.000 0.188 0.000 1.233 174 A HN 1.073 nan 8.150 nan 0.000 0.503 175 H N -0.103 118.922 119.070 -0.075 0.000 2.885 175 H HA 0.115 4.671 4.556 0.000 0.000 0.260 175 H C 1.909 177.201 175.328 -0.059 0.000 0.985 175 H CA 1.438 57.458 56.048 -0.048 0.000 1.210 175 H CB 0.698 30.439 29.762 -0.036 0.000 1.466 175 H HN 0.466 nan 8.280 nan 0.000 0.493 176 S N -1.275 114.372 115.700 -0.090 0.000 2.562 176 S HA -0.043 4.428 4.470 0.000 0.000 0.221 176 S C 1.463 175.979 174.600 -0.140 0.000 0.975 176 S CA 0.752 58.874 58.200 -0.129 0.000 0.918 176 S CB 0.296 63.443 63.200 -0.088 0.000 0.772 176 S HN 0.283 nan 8.310 nan 0.000 0.531 177 D N 1.176 121.490 120.400 -0.143 0.000 2.271 177 D HA 0.179 4.819 4.640 0.000 0.000 0.206 177 D C 1.553 177.806 176.300 -0.078 0.000 0.967 177 D CA 0.241 54.183 54.000 -0.097 0.000 0.867 177 D CB -0.091 40.648 40.800 -0.102 0.000 0.960 177 D HN 0.389 nan 8.370 nan 0.000 0.509 178 L N -0.080 121.067 121.223 -0.127 0.000 2.004 178 L HA 0.127 4.467 4.340 0.000 0.000 0.205 178 L C 0.433 177.184 176.870 -0.198 0.000 1.089 178 L CA 0.442 55.199 54.840 -0.138 0.000 0.756 178 L CB -0.006 41.969 42.059 -0.140 0.000 0.900 178 L HN -0.118 nan 8.230 nan 0.000 0.440 179 L N 0.939 121.945 121.223 -0.360 0.000 2.315 179 L HA 0.101 4.441 4.340 0.000 0.000 0.283 179 L C 0.478 177.238 176.870 -0.182 0.000 1.089 179 L CA 0.431 55.107 54.840 -0.273 0.000 0.833 179 L CB 0.871 42.730 42.059 -0.333 0.000 1.170 179 L HN 0.361 nan 8.230 nan 0.000 0.442 180 K N 1.831 122.158 120.400 -0.121 0.000 2.256 180 K HA 0.049 4.369 4.320 0.000 0.000 0.130 180 K C -0.475 176.082 176.600 -0.072 0.000 2.157 180 K CA -0.132 56.101 56.287 -0.091 0.000 1.240 180 K CB 0.385 32.832 32.500 -0.088 0.000 2.378 180 K HN 0.263 nan 8.250 nan 0.000 0.491 181 V N 4.311 124.183 119.914 -0.071 0.000 2.521 181 V HA 0.153 4.273 4.120 0.000 0.000 0.286 181 V C 1.045 177.103 176.094 -0.060 0.000 1.034 181 V CA 0.176 62.441 62.300 -0.059 0.000 1.045 181 V CB 1.123 32.911 31.823 -0.057 0.000 0.974 181 V HN 0.304 nan 8.190 nan 0.000 0.480 182 L N 3.089 124.281 121.223 -0.051 0.000 3.087 182 L HA 0.347 4.687 4.340 0.000 0.000 0.169 182 L C 1.102 177.944 176.870 -0.046 0.000 1.276 182 L CA -0.121 54.691 54.840 -0.047 0.000 0.865 182 L CB -0.015 42.021 42.059 -0.039 0.000 1.368 182 L HN 0.424 nan 8.230 nan 0.000 0.548 183 K N -0.034 120.344 120.400 -0.037 0.000 2.102 183 K HA 0.290 4.610 4.320 0.000 0.000 0.244 183 K C 0.058 176.637 176.600 -0.036 0.000 1.021 183 K CA -0.446 55.822 56.287 -0.033 0.000 0.913 183 K CB 1.447 33.936 32.500 -0.017 0.000 1.062 183 K HN 0.066 nan 8.250 nan 0.000 0.485 184 S N 0.377 116.057 115.700 -0.034 0.000 2.307 184 S HA 0.203 4.674 4.470 0.000 0.000 0.252 184 S C -0.306 174.310 174.600 0.026 0.000 1.204 184 S CA -0.460 57.721 58.200 -0.031 0.000 1.018 184 S CB 0.353 63.507 63.200 -0.076 0.000 1.077 184 S HN 0.464 nan 8.310 nan 0.000 0.454 185 K N 0.570 121.024 120.400 0.089 0.000 2.468 185 K HA 0.346 4.666 4.320 0.000 0.000 0.252 185 K C -0.259 176.448 176.600 0.178 0.000 0.932 185 K CA -0.663 55.689 56.287 0.108 0.000 0.794 185 K CB 1.153 33.712 32.500 0.100 0.000 1.241 185 K HN 0.254 nan 8.250 nan 0.000 0.428 186 K N 1.921 122.394 120.400 0.122 0.000 3.031 186 K HA 0.273 4.593 4.320 0.000 0.000 0.165 186 K C 0.587 177.229 176.600 0.070 0.000 1.137 186 K CA 0.117 56.473 56.287 0.114 0.000 1.375 186 K CB -0.195 32.350 32.500 0.074 0.000 1.914 186 K HN 0.422 nan 8.250 nan 0.000 0.490 187 L N -0.486 120.759 121.223 0.037 0.000 2.343 187 L HA 0.482 4.822 4.340 0.000 0.000 0.264 187 L C 0.196 177.077 176.870 0.019 0.000 1.050 187 L CA -0.714 54.136 54.840 0.017 0.000 0.956 187 L CB 0.826 42.887 42.059 0.003 0.000 1.576 187 L HN 0.497 nan 8.230 nan 0.000 0.521 188 R N -0.636 119.871 120.500 0.011 0.000 2.902 188 R HA 0.882 5.223 4.340 0.000 0.000 0.264 188 R C -1.393 174.911 176.300 0.006 0.000 1.059 188 R CA -0.832 55.274 56.100 0.010 0.000 0.935 188 R CB 0.949 31.256 30.300 0.012 0.000 1.325 188 R HN 0.534 nan 8.270 nan 0.000 0.438 189 A N 0.030 122.852 122.820 0.004 0.000 2.313 189 A HA 0.635 4.955 4.320 0.000 0.000 0.261 189 A C 1.033 178.618 177.584 0.002 0.000 1.090 189 A CA 0.530 52.568 52.037 0.001 0.000 0.807 189 A CB -0.410 18.590 19.000 0.001 0.000 1.055 189 A HN 1.446 nan 8.150 nan 0.000 0.492 190 G N 0.906 109.706 108.800 0.000 0.000 2.543 190 G HA2 -0.327 3.633 3.960 0.000 0.000 0.286 190 G HA3 -0.327 3.633 3.960 0.000 0.000 0.286 190 G C 0.849 175.765 174.900 0.026 0.000 1.153 190 G CA 0.677 45.779 45.100 0.004 0.000 0.968 190 G HN 1.476 nan 8.290 nan 0.000 0.544 191 K N 2.391 122.805 120.400 0.023 0.000 2.487 191 K HA 0.250 4.571 4.320 0.000 0.000 0.192 191 K C 2.084 178.699 176.600 0.023 0.000 1.027 191 K CA 1.409 57.722 56.287 0.044 0.000 1.054 191 K CB 0.193 32.685 32.500 -0.014 0.000 0.824 191 K HN 0.832 nan 8.250 nan 0.000 0.510 192 G N 2.844 111.653 108.800 0.014 0.000 2.453 192 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 192 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 192 G C 1.503 176.412 174.900 0.015 0.000 1.147 192 G CA 0.299 45.403 45.100 0.007 0.000 0.802 192 G HN 0.523 nan 8.290 nan 0.000 0.535 193 K N -1.351 119.067 120.400 0.031 0.000 2.323 193 K HA 0.231 4.552 4.320 0.000 0.000 0.197 193 K C 1.814 178.462 176.600 0.081 0.000 1.043 193 K CA -0.088 56.216 56.287 0.028 0.000 0.997 193 K CB -0.261 32.240 32.500 0.002 0.000 0.807 193 K HN 0.411 nan 8.250 nan 0.000 0.497 194 Y N 1.696 121.963 120.300 -0.055 0.000 2.256 194 Y HA 0.059 4.609 4.550 0.000 0.000 0.267 194 Y C 1.287 177.143 175.900 -0.072 0.000 1.069 194 Y CA 0.081 58.146 58.100 -0.058 0.000 1.070 194 Y CB 0.426 38.855 38.460 -0.052 0.000 1.020 194 Y HN -0.115 nan 8.280 nan 0.000 0.476 195 R N 0.903 121.387 120.500 -0.026 0.000 2.515 195 R HA 0.086 4.426 4.340 0.000 0.000 0.209 195 R C -0.228 176.000 176.300 -0.119 0.000 1.255 195 R CA -0.395 55.593 56.100 -0.187 0.000 1.006 195 R CB -0.407 29.715 30.300 -0.297 0.000 1.839 195 R HN 0.410 nan 8.270 nan 0.000 0.514 196 N N 1.860 120.481 118.700 -0.132 0.000 2.549 196 N HA 0.018 4.758 4.740 0.000 0.000 0.267 196 N C -0.067 175.396 175.510 -0.079 0.000 1.182 196 N CA 0.262 53.244 53.050 -0.113 0.000 1.019 196 N CB 0.831 39.256 38.487 -0.104 0.000 1.380 196 N HN 0.458 nan 8.380 nan 0.000 0.505 197 R N 0.442 120.900 120.500 -0.070 0.000 2.452 197 R HA 0.099 4.439 4.340 0.000 0.000 0.345 197 R C 1.141 177.426 176.300 -0.024 0.000 0.798 197 R CA -0.239 55.839 56.100 -0.036 0.000 1.050 197 R CB 0.344 30.624 30.300 -0.032 0.000 1.726 197 R HN 0.394 nan 8.270 nan 0.000 0.510 198 R N -0.150 120.309 120.500 -0.069 0.000 2.029 198 R HA 0.082 4.422 4.340 0.000 0.000 0.210 198 R C -0.328 176.006 176.300 0.057 0.000 1.272 198 R CA 0.633 56.677 56.100 -0.093 0.000 0.998 198 R CB 0.070 30.171 30.300 -0.330 0.000 0.823 198 R HN -0.055 nan 8.270 nan 0.000 0.481 199 W N 1.396 122.693 121.300 -0.005 0.000 2.287 199 W HA 0.298 4.958 4.660 0.000 0.000 0.313 199 W C -0.120 176.395 176.519 -0.007 0.000 1.267 199 W CA -0.456 56.886 57.345 -0.006 0.000 1.201 199 W CB 0.478 29.935 29.460 -0.006 0.000 1.196 199 W HN 0.137 nan 8.180 nan 0.000 0.536 200 T N 3.229 117.909 114.554 0.210 0.000 2.876 200 T HA 0.290 4.640 4.350 0.000 0.000 0.289 200 T C -0.862 173.889 174.700 0.085 0.000 1.014 200 T CA -0.540 61.630 62.100 0.118 0.000 0.986 200 T CB 1.516 70.431 68.868 0.079 0.000 1.021 200 T HN 0.415 nan 8.240 nan 0.000 0.458 201 Q N 2.936 122.774 119.800 0.064 0.000 2.257 201 Q HA 0.468 4.808 4.340 0.000 0.000 0.255 201 Q C -0.203 175.818 176.000 0.035 0.000 0.920 201 Q CA -0.932 54.894 55.803 0.039 0.000 0.927 201 Q CB 0.786 29.545 28.738 0.035 0.000 1.229 201 Q HN 0.520 nan 8.270 nan 0.000 0.433 202 R N 2.575 123.089 120.500 0.023 0.000 2.570 202 R HA 0.028 4.368 4.340 0.000 0.000 0.277 202 R C -0.720 175.610 176.300 0.049 0.000 1.039 202 R CA 0.191 56.306 56.100 0.026 0.000 1.065 202 R CB 0.503 30.806 30.300 0.005 0.000 0.964 202 R HN 0.482 nan 8.270 nan 0.000 0.428 203 R N 3.922 124.467 120.500 0.076 0.000 2.612 203 R HA 0.208 4.548 4.340 0.000 0.000 0.273 203 R C 0.430 176.848 176.300 0.197 0.000 1.376 203 R CA 0.268 56.443 56.100 0.126 0.000 1.171 203 R CB 0.015 30.413 30.300 0.163 0.000 1.151 203 R HN 0.874 nan 8.270 nan 0.000 0.560 204 G N 3.284 112.172 108.800 0.148 0.000 3.380 204 G HA2 0.229 4.189 3.960 0.000 0.000 0.188 204 G HA3 0.229 4.189 3.960 0.000 0.000 0.188 204 G C -2.157 172.866 174.900 0.205 0.000 1.892 204 G CA -0.321 44.883 45.100 0.174 0.000 0.912 204 G HN 0.289 nan 8.290 nan 0.000 0.609 205 P HA 0.314 nan 4.420 nan 0.000 0.278 205 P C -0.935 176.418 177.300 0.088 0.000 1.238 205 P CA -0.350 62.872 63.100 0.202 0.000 0.794 205 P CB 1.784 33.643 31.700 0.265 0.000 0.955 206 L N 3.973 125.203 121.223 0.012 0.000 2.325 206 L HA 0.414 4.754 4.340 0.000 0.000 0.279 206 L C -0.785 176.012 176.870 -0.122 0.000 1.054 206 L CA -0.520 54.275 54.840 -0.075 0.000 0.804 206 L CB 1.456 43.427 42.059 -0.148 0.000 1.200 206 L HN 0.092 nan 8.230 nan 0.000 0.436 207 V N 5.312 125.162 119.914 -0.107 0.000 2.513 207 V HA 0.594 4.714 4.120 0.000 0.000 0.299 207 V C -0.540 175.466 176.094 -0.147 0.000 1.035 207 V CA -0.643 61.594 62.300 -0.106 0.000 0.889 207 V CB 1.893 33.697 31.823 -0.032 0.000 0.988 207 V HN 0.558 nan 8.190 nan 0.000 0.440 208 V N 4.650 124.451 119.914 -0.187 0.000 2.531 208 V HA 0.428 4.548 4.120 0.000 0.000 0.301 208 V C -0.841 175.273 176.094 0.035 0.000 1.034 208 V CA -0.673 61.511 62.300 -0.193 0.000 0.865 208 V CB 1.750 33.211 31.823 -0.604 0.000 0.995 208 V HN 0.761 nan 8.190 nan 0.000 0.424 209 Y N 3.459 123.737 120.300 -0.036 0.000 2.436 209 Y HA 0.738 5.288 4.550 0.000 0.000 0.336 209 Y C 0.780 176.722 175.900 0.070 0.000 1.318 209 Y CA 0.185 58.296 58.100 0.019 0.000 1.493 209 Y CB 1.891 40.357 38.460 0.009 0.000 1.547 209 Y HN 0.597 nan 8.280 nan 0.000 0.549 210 A N 0.068 122.403 122.820 -0.808 0.000 1.865 210 A HA 0.206 4.526 4.320 0.000 0.000 0.204 210 A C 1.190 178.495 177.584 -0.465 0.000 1.791 210 A CA 0.074 51.828 52.037 -0.472 0.000 1.067 210 A CB 0.023 18.792 19.000 -0.385 0.000 1.069 210 A HN 0.609 nan 8.150 nan 0.000 0.556 211 E N 1.753 121.484 120.200 -0.781 0.000 2.502 211 E HA 0.132 4.482 4.350 0.000 0.000 0.194 211 E C -0.879 175.697 176.600 -0.040 0.000 1.062 211 E CA 0.408 56.639 56.400 -0.282 0.000 0.867 211 E CB -0.211 29.401 29.700 -0.145 0.000 0.888 211 E HN 0.561 nan 8.360 nan 0.000 0.510 212 D N 0.834 121.250 120.400 0.028 0.000 10.694 212 D HA -0.204 4.436 4.640 0.000 0.000 0.343 212 D C 0.638 177.071 176.300 0.221 0.000 3.140 212 D CA 0.927 55.013 54.000 0.143 0.000 2.670 212 D CB -0.508 40.331 40.800 0.065 0.000 1.232 212 D HN 0.258 nan 8.370 nan 0.000 0.946 213 N N -0.649 118.143 118.700 0.152 0.000 3.667 213 N HA -0.266 4.474 4.740 0.000 0.000 0.216 213 N C 0.590 176.148 175.510 0.081 0.000 0.363 213 N CA 2.059 55.169 53.050 0.100 0.000 2.308 213 N CB -1.511 37.021 38.487 0.074 0.000 1.474 213 N HN 0.758 nan 8.380 nan 0.000 0.359 214 G N 2.645 111.479 108.800 0.055 0.000 2.439 214 G HA2 0.440 4.400 3.960 0.000 0.000 0.298 214 G HA3 0.440 4.400 3.960 0.000 0.000 0.298 214 G C 0.785 175.518 174.900 -0.278 0.000 1.044 214 G CA 0.143 45.207 45.100 -0.061 0.000 1.168 214 G HN 0.614 nan 8.290 nan 0.000 0.433 215 I N 1.445 121.849 120.570 -0.276 0.000 3.276 215 I HA 0.536 4.706 4.170 0.000 0.000 0.306 215 I C 0.483 176.345 176.117 -0.426 0.000 1.060 215 I CA -0.922 60.101 61.300 -0.463 0.000 1.133 215 I CB 0.782 38.695 38.000 -0.146 0.000 1.473 215 I HN 0.244 nan 8.210 nan 0.000 0.649 216 V N 0.902 120.601 119.914 -0.358 0.000 2.488 216 V HA 0.333 4.454 4.120 0.000 0.000 0.277 216 V C 1.078 177.100 176.094 -0.121 0.000 1.046 216 V CA -0.561 61.608 62.300 -0.218 0.000 0.986 216 V CB 0.400 32.141 31.823 -0.137 0.000 0.989 216 V HN 0.964 nan 8.190 nan 0.000 0.475 217 K N 3.593 123.936 120.400 -0.095 0.000 2.361 217 K HA 0.231 4.551 4.320 0.000 0.000 0.196 217 K C 2.013 178.589 176.600 -0.039 0.000 1.039 217 K CA 1.005 57.257 56.287 -0.059 0.000 1.001 217 K CB -0.029 32.441 32.500 -0.051 0.000 0.795 217 K HN 0.922 nan 8.250 nan 0.000 0.495 218 A N 0.767 123.564 122.820 -0.039 0.000 1.933 218 A HA -0.061 4.259 4.320 0.000 0.000 0.218 218 A C 1.469 179.045 177.584 -0.012 0.000 1.175 218 A CA 1.064 53.089 52.037 -0.021 0.000 0.628 218 A CB -0.199 18.791 19.000 -0.017 0.000 0.814 218 A HN 0.304 nan 8.150 nan 0.000 0.444 219 L N -0.308 120.906 121.223 -0.016 0.000 2.984 219 L HA 0.198 4.538 4.340 0.000 0.000 0.246 219 L C 1.775 178.639 176.870 -0.010 0.000 1.268 219 L CA -0.088 54.749 54.840 -0.005 0.000 1.054 219 L CB 0.264 42.324 42.059 0.002 0.000 1.393 219 L HN 0.518 nan 8.230 nan 0.000 0.532 220 R N -1.332 119.160 120.500 -0.014 0.000 2.175 220 R HA 0.032 4.372 4.340 0.000 0.000 0.202 220 R C 1.368 177.666 176.300 -0.003 0.000 1.018 220 R CA 0.993 57.087 56.100 -0.010 0.000 1.029 220 R CB -0.316 29.975 30.300 -0.015 0.000 0.959 220 R HN 0.136 nan 8.270 nan 0.000 0.480 221 N N 0.772 119.469 118.700 -0.004 0.000 2.268 221 N HA 0.092 4.833 4.740 0.000 0.000 0.204 221 N C -0.837 174.672 175.510 -0.002 0.000 1.124 221 N CA -0.078 52.970 53.050 -0.004 0.000 0.838 221 N CB 0.671 39.155 38.487 -0.006 0.000 0.994 221 N HN 0.029 nan 8.380 nan 0.000 0.489 222 V N 2.748 122.664 119.914 0.004 0.000 2.583 222 V HA 0.227 4.347 4.120 0.000 0.000 0.287 222 V C -2.062 174.033 176.094 0.002 0.000 1.051 222 V CA -1.339 60.966 62.300 0.010 0.000 1.010 222 V CB 1.301 33.138 31.823 0.023 0.000 0.988 222 V HN 0.109 nan 8.190 nan 0.000 0.478 223 P HA 0.196 nan 4.420 nan 0.000 0.264 223 P C 0.461 177.751 177.300 -0.018 0.000 1.236 223 P CA 1.030 64.117 63.100 -0.022 0.000 0.811 223 P CB 0.188 31.866 31.700 -0.036 0.000 0.840 224 G N 1.846 110.642 108.800 -0.007 0.000 2.545 224 G HA2 -0.060 3.900 3.960 0.000 0.000 0.279 224 G HA3 -0.060 3.900 3.960 0.000 0.000 0.279 224 G C -0.356 174.558 174.900 0.022 0.000 1.131 224 G CA -0.230 44.873 45.100 0.005 0.000 1.100 224 G HN 0.593 nan 8.290 nan 0.000 0.525 225 V N -0.209 119.719 119.914 0.024 0.000 3.167 225 V HA 0.967 5.087 4.120 0.000 0.000 0.310 225 V C -0.820 175.288 176.094 0.024 0.000 1.207 225 V CA -0.873 61.445 62.300 0.030 0.000 1.059 225 V CB 2.190 34.028 31.823 0.024 0.000 1.079 225 V HN 0.448 nan 8.190 nan 0.000 0.446 226 E N 0.521 120.730 120.200 0.014 0.000 2.393 226 E HA 0.489 4.839 4.350 0.000 0.000 0.273 226 E C -1.421 175.170 176.600 -0.016 0.000 0.918 226 E CA -0.387 56.013 56.400 -0.000 0.000 0.773 226 E CB 2.309 32.006 29.700 -0.004 0.000 1.275 226 E HN 0.708 nan 8.360 nan 0.000 0.451 227 T N -0.272 114.269 114.554 -0.021 0.000 2.908 227 T HA 0.848 5.198 4.350 0.000 0.000 0.290 227 T C -1.240 173.442 174.700 -0.031 0.000 1.034 227 T CA -0.118 61.964 62.100 -0.029 0.000 1.010 227 T CB 1.204 70.053 68.868 -0.032 0.000 1.068 227 T HN 0.567 nan 8.240 nan 0.000 0.481 228 A N 3.123 125.927 122.820 -0.028 0.000 2.536 228 A HA 0.733 5.053 4.320 0.000 0.000 0.293 228 A C -1.118 176.482 177.584 0.026 0.000 1.119 228 A CA -0.789 51.236 52.037 -0.019 0.000 0.654 228 A CB 1.057 20.023 19.000 -0.058 0.000 1.291 228 A HN 0.751 nan 8.150 nan 0.000 0.439 229 N N -1.529 117.197 118.700 0.043 0.000 2.671 229 N HA 0.492 5.232 4.740 0.000 0.000 0.303 229 N C 0.694 176.235 175.510 0.051 0.000 1.277 229 N CA 0.240 53.352 53.050 0.102 0.000 0.933 229 N CB 1.811 40.367 38.487 0.114 0.000 1.190 229 N HN 0.873 nan 8.380 nan 0.000 0.600 230 V N 0.102 120.071 119.914 0.091 0.000 2.599 230 V HA 0.222 4.342 4.120 0.000 0.000 0.245 230 V C 1.601 177.769 176.094 0.122 0.000 1.046 230 V CA 2.064 64.460 62.300 0.159 0.000 1.065 230 V CB -0.712 31.241 31.823 0.216 0.000 0.703 230 V HN 0.702 nan 8.190 nan 0.000 0.464 231 A N -0.304 122.564 122.820 0.079 0.000 1.835 231 A HA 0.028 4.348 4.320 0.000 0.000 0.213 231 A C 1.856 179.471 177.584 0.050 0.000 1.210 231 A CA 1.288 53.360 52.037 0.060 0.000 0.605 231 A CB -0.900 18.130 19.000 0.050 0.000 0.860 231 A HN 0.625 nan 8.150 nan 0.000 0.447 232 S N 0.092 115.820 115.700 0.046 0.000 2.503 232 S HA 0.421 4.892 4.470 0.000 0.000 0.317 232 S C -0.465 174.146 174.600 0.018 0.000 1.162 232 S CA -0.101 58.118 58.200 0.032 0.000 1.124 232 S CB -0.647 62.572 63.200 0.033 0.000 1.207 232 S HN 0.461 nan 8.310 nan 0.000 0.538 233 L N 5.717 126.947 121.223 0.011 0.000 2.409 233 L HA 0.290 4.631 4.340 0.000 0.000 0.262 233 L C -0.372 176.495 176.870 -0.005 0.000 1.346 233 L CA -0.545 54.289 54.840 -0.009 0.000 0.848 233 L CB 0.399 42.456 42.059 -0.002 0.000 1.006 233 L HN 0.795 nan 8.230 nan 0.000 0.505 234 N N 0.629 119.324 118.700 -0.008 0.000 2.381 234 N HA 0.109 4.850 4.740 0.000 0.000 0.289 234 N C 0.890 176.397 175.510 -0.005 0.000 1.288 234 N CA -0.636 52.409 53.050 -0.007 0.000 0.960 234 N CB 0.482 38.964 38.487 -0.008 0.000 1.116 234 N HN 0.242 nan 8.380 nan 0.000 0.557 235 L N -0.850 120.371 121.223 -0.003 0.000 2.005 235 L HA 0.017 4.358 4.340 0.000 0.000 0.207 235 L C 1.771 178.667 176.870 0.045 0.000 1.072 235 L CA 1.702 56.551 54.840 0.016 0.000 0.744 235 L CB -1.093 40.968 42.059 0.005 0.000 0.895 235 L HN 0.583 nan 8.230 nan 0.000 0.433 236 L N -0.342 120.898 121.223 0.028 0.000 2.291 236 L HA -0.123 4.217 4.340 0.000 0.000 0.214 236 L C 2.571 179.473 176.870 0.055 0.000 1.120 236 L CA 0.808 55.686 54.840 0.062 0.000 0.799 236 L CB -0.709 41.358 42.059 0.015 0.000 0.925 236 L HN 0.268 nan 8.230 nan 0.000 0.446 237 Q N -0.577 119.234 119.800 0.018 0.000 2.369 237 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 237 Q C 2.102 178.090 176.000 -0.020 0.000 0.963 237 Q CA 1.111 56.912 55.803 -0.003 0.000 0.894 237 Q CB 0.280 29.002 28.738 -0.027 0.000 0.965 237 Q HN 0.535 nan 8.270 nan 0.000 0.475 238 L N -1.568 119.651 121.223 -0.007 0.000 2.526 238 L HA 0.282 4.622 4.340 0.000 0.000 0.210 238 L C 0.683 177.543 176.870 -0.018 0.000 1.048 238 L CA 0.277 55.100 54.840 -0.027 0.000 0.852 238 L CB 0.339 42.390 42.059 -0.014 0.000 1.128 238 L HN -0.159 nan 8.230 nan 0.000 0.482 239 A N 1.629 124.469 122.820 0.033 0.000 2.802 239 A HA 0.499 4.819 4.320 0.000 0.000 0.344 239 A C -2.544 175.127 177.584 0.146 0.000 1.215 239 A CA -1.230 50.834 52.037 0.045 0.000 0.821 239 A CB -0.306 18.695 19.000 0.001 0.000 1.099 239 A HN -0.105 nan 8.150 nan 0.000 0.479 240 P HA 0.335 nan 4.420 nan 0.000 0.280 240 P C 0.674 178.069 177.300 0.159 0.000 1.244 240 P CA 0.937 64.172 63.100 0.224 0.000 0.784 240 P CB 1.182 32.994 31.700 0.187 0.000 0.913 241 G N 2.584 111.505 108.800 0.202 0.000 2.351 241 G HA2 0.010 3.970 3.960 0.000 0.000 0.297 241 G HA3 0.010 3.970 3.960 0.000 0.000 0.297 241 G C 0.737 175.429 174.900 -0.347 0.000 1.054 241 G CA 0.403 45.501 45.100 -0.003 0.000 1.123 241 G HN 0.861 nan 8.290 nan 0.000 0.512 242 A N -0.726 121.402 122.820 -1.153 0.000 2.829 242 A HA -0.359 3.961 4.320 0.000 0.000 0.323 242 A C 1.125 178.408 177.584 -0.501 0.000 1.928 242 A CA 2.075 53.470 52.037 -1.071 0.000 0.992 242 A CB -1.659 17.087 19.000 -0.423 0.000 1.436 242 A HN 2.390 nan 8.150 nan 0.000 0.655 243 H N 2.007 120.949 119.070 -0.213 0.000 2.852 243 H HA 0.481 5.037 4.556 0.000 0.000 0.362 243 H C 0.371 175.686 175.328 -0.023 0.000 1.122 243 H CA 0.865 56.881 56.048 -0.054 0.000 1.419 243 H CB 0.136 29.902 29.762 0.007 0.000 1.401 243 H HN 0.539 nan 8.280 nan 0.000 0.609 244 L N 1.556 122.390 121.223 -0.648 0.000 2.448 244 L HA 0.333 4.674 4.340 0.000 0.000 0.258 244 L C 0.930 177.694 176.870 -0.177 0.000 1.104 244 L CA -0.269 54.375 54.840 -0.327 0.000 0.800 244 L CB 0.904 42.796 42.059 -0.278 0.000 1.241 244 L HN 0.968 nan 8.230 nan 0.000 0.472 245 G N 1.073 109.835 108.800 -0.062 0.000 2.963 245 G HA2 -0.168 3.792 3.960 0.000 0.000 0.262 245 G HA3 -0.168 3.792 3.960 0.000 0.000 0.262 245 G C -0.702 174.183 174.900 -0.025 0.000 1.043 245 G CA -0.536 44.574 45.100 0.018 0.000 1.223 245 G HN 0.686 nan 8.290 nan 0.000 0.574 246 R N 0.941 121.320 120.500 -0.203 0.000 2.589 246 R HA 0.744 5.085 4.340 0.000 0.000 0.293 246 R C -0.214 175.994 176.300 -0.154 0.000 0.963 246 R CA -1.092 54.661 56.100 -0.578 0.000 0.905 246 R CB 0.822 30.751 30.300 -0.618 0.000 1.144 246 R HN 0.325 nan 8.270 nan 0.000 0.459 247 F N 4.308 124.127 119.950 -0.217 0.000 2.495 247 F HA 0.284 4.811 4.527 0.000 0.000 0.365 247 F C -0.773 174.985 175.800 -0.069 0.000 1.090 247 F CA 0.218 58.184 58.000 -0.056 0.000 1.235 247 F CB 0.890 39.894 39.000 0.006 0.000 1.119 247 F HN 0.114 nan 8.300 nan 0.000 0.562 248 V N 7.589 127.179 119.914 -0.541 0.000 2.540 248 V HA 0.394 4.514 4.120 0.000 0.000 0.302 248 V C -0.161 175.556 176.094 -0.630 0.000 1.035 248 V CA -0.874 61.135 62.300 -0.487 0.000 0.873 248 V CB 1.821 33.405 31.823 -0.398 0.000 0.992 248 V HN 0.516 nan 8.190 nan 0.000 0.428 249 I N 3.785 124.085 120.570 -0.451 0.000 2.354 249 I HA 0.382 4.552 4.170 0.000 0.000 0.286 249 I C -0.722 175.242 176.117 -0.255 0.000 1.007 249 I CA -0.143 61.006 61.300 -0.251 0.000 1.167 249 I CB 1.017 38.979 38.000 -0.063 0.000 1.320 249 I HN 0.571 nan 8.210 nan 0.000 0.458 250 W N 4.638 125.882 121.300 -0.093 0.000 2.390 250 W HA 0.544 5.204 4.660 0.000 0.000 0.362 250 W C 0.894 177.396 176.519 -0.029 0.000 1.206 250 W CA -0.279 57.053 57.345 -0.022 0.000 1.355 250 W CB 1.014 30.482 29.460 0.014 0.000 1.278 250 W HN 0.394 nan 8.180 nan 0.000 0.653 251 T N -3.034 111.685 114.554 0.274 0.000 2.910 251 T HA 0.252 4.602 4.350 0.000 0.000 0.279 251 T C 0.774 175.565 174.700 0.152 0.000 0.989 251 T CA -0.500 61.693 62.100 0.155 0.000 0.968 251 T CB 1.551 70.486 68.868 0.112 0.000 1.135 251 T HN 0.630 nan 8.240 nan 0.000 0.562 252 E N 0.021 120.268 120.200 0.078 0.000 2.072 252 E HA -0.045 4.305 4.350 0.000 0.000 0.190 252 E C 2.229 178.878 176.600 0.081 0.000 0.982 252 E CA 0.967 57.404 56.400 0.061 0.000 0.803 252 E CB -0.520 29.193 29.700 0.022 0.000 0.755 252 E HN 0.754 nan 8.360 nan 0.000 0.453 253 A N 0.660 123.510 122.820 0.049 0.000 2.066 253 A HA 0.103 4.423 4.320 0.000 0.000 0.218 253 A C 2.200 179.806 177.584 0.037 0.000 1.157 253 A CA 1.229 53.276 52.037 0.016 0.000 0.670 253 A CB -0.316 18.662 19.000 -0.036 0.000 0.804 253 A HN 0.381 nan 8.150 nan 0.000 0.453 254 A N -1.569 121.321 122.820 0.116 0.000 1.930 254 A HA 0.119 4.439 4.320 0.000 0.000 0.215 254 A C 1.818 179.574 177.584 0.286 0.000 1.176 254 A CA 1.153 53.327 52.037 0.229 0.000 0.632 254 A CB -0.521 18.709 19.000 0.384 0.000 0.819 254 A HN 0.515 nan 8.150 nan 0.000 0.445 255 F N 0.054 120.023 119.950 0.031 0.000 2.710 255 F HA 0.055 4.582 4.527 0.000 0.000 0.298 255 F C 2.275 177.962 175.800 -0.189 0.000 1.137 255 F CA 1.577 59.439 58.000 -0.230 0.000 1.444 255 F CB 0.044 38.897 39.000 -0.246 0.000 1.111 255 F HN 0.207 nan 8.300 nan 0.000 0.580 256 T N -1.266 113.263 114.554 -0.042 0.000 3.037 256 T HA 0.006 4.356 4.350 0.000 0.000 0.251 256 T C 2.046 176.682 174.700 -0.107 0.000 1.079 256 T CA 0.467 62.508 62.100 -0.098 0.000 1.067 256 T CB -0.126 68.723 68.868 -0.032 0.000 0.948 256 T HN -0.068 nan 8.240 nan 0.000 0.496 257 K N 1.220 121.579 120.400 -0.069 0.000 2.296 257 K HA 0.168 4.488 4.320 0.000 0.000 0.200 257 K C 1.855 178.398 176.600 -0.094 0.000 1.048 257 K CA 0.273 56.528 56.287 -0.054 0.000 0.966 257 K CB -0.303 32.196 32.500 -0.001 0.000 0.754 257 K HN 0.331 nan 8.250 nan 0.000 0.466 258 L N 1.396 122.502 121.223 -0.195 0.000 2.554 258 L HA -0.024 4.316 4.340 0.000 0.000 0.226 258 L C -0.059 176.594 176.870 -0.362 0.000 1.137 258 L CA 0.957 55.605 54.840 -0.319 0.000 0.863 258 L CB -0.244 41.414 42.059 -0.668 0.000 0.985 258 L HN -0.049 nan 8.230 nan 0.000 0.451 259 D N 0.343 120.562 120.400 -0.302 0.000 2.619 259 D HA 0.101 4.741 4.640 0.000 0.000 0.224 259 D C 0.753 176.958 176.300 -0.159 0.000 1.133 259 D CA 0.174 54.028 54.000 -0.244 0.000 1.017 259 D CB 0.589 41.263 40.800 -0.210 0.000 1.077 259 D HN 0.292 nan 8.370 nan 0.000 0.503 260 Q N 0.408 120.115 119.800 -0.154 0.000 2.013 260 Q HA 0.167 4.507 4.340 0.000 0.000 0.158 260 Q C 0.401 176.340 176.000 -0.102 0.000 0.517 260 Q CA -0.104 55.637 55.803 -0.104 0.000 0.753 260 Q CB -0.060 28.628 28.738 -0.083 0.000 1.005 260 Q HN 0.264 nan 8.270 nan 0.000 0.393 261 V N 0.000 119.844 119.914 -0.117 0.000 2.409 261 V HA 0.000 4.120 4.120 0.000 0.000 0.244 261 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 261 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 261 V HN 0.000 nan 8.190 nan 0.000 0.556