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 1w2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERX DATA SEQUENCE XXXXXXXXXX XRDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 2 L N 6.199 127.393 121.223 -0.049 0.000 2.287 2 L HA 0.752 5.092 4.340 -0.000 0.000 0.287 2 L C -1.665 175.181 176.870 -0.041 0.000 1.022 2 L CA -0.139 54.656 54.840 -0.076 0.000 0.814 2 L CB 1.386 43.391 42.059 -0.091 0.000 1.217 2 L HN 0.695 nan 8.230 nan 0.000 0.420 3 I N 4.784 125.322 120.570 -0.054 0.000 2.465 3 I HA 0.670 4.840 4.170 -0.000 0.000 0.291 3 I C -0.293 175.795 176.117 -0.049 0.000 1.014 3 I CA -0.725 60.578 61.300 0.005 0.000 1.093 3 I CB 2.005 40.036 38.000 0.053 0.000 1.267 3 I HN 0.736 nan 8.210 nan 0.000 0.431 4 A N 7.402 130.202 122.820 -0.032 0.000 2.303 4 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 4 A C -0.673 176.912 177.584 0.001 0.000 1.192 4 A CA -0.498 51.526 52.037 -0.021 0.000 0.821 4 A CB 0.714 19.748 19.000 0.056 0.000 1.188 4 A HN 0.508 nan 8.150 nan 0.000 0.492 5 I N 2.827 123.415 120.570 0.029 0.000 2.315 5 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 5 I C 0.037 176.182 176.117 0.048 0.000 1.006 5 I CA -0.111 61.206 61.300 0.028 0.000 1.265 5 I CB 0.804 38.819 38.000 0.026 0.000 1.387 5 I HN 0.616 nan 8.210 nan 0.000 0.475 6 E N 3.909 124.118 120.200 0.015 0.000 2.299 6 E HA 0.864 5.214 4.350 -0.000 0.000 0.265 6 E C -0.108 176.342 176.600 -0.251 0.000 0.911 6 E CA -0.762 55.616 56.400 -0.037 0.000 0.789 6 E CB 3.111 32.842 29.700 0.050 0.000 1.246 6 E HN 0.798 nan 8.360 nan 0.000 0.427 7 G N -0.499 108.050 108.800 -0.419 0.000 2.328 7 G HA2 0.288 4.248 3.960 -0.000 0.000 0.299 7 G HA3 0.288 4.248 3.960 -0.000 0.000 0.299 7 G C -0.551 174.378 174.900 0.049 0.000 1.435 7 G CA -0.321 44.567 45.100 -0.354 0.000 0.865 7 G HN 0.398 nan 8.290 nan 0.000 0.601 8 V N -2.341 117.650 119.914 0.128 0.000 3.385 8 V HA 0.757 4.877 4.120 -0.000 0.000 0.301 8 V C 0.904 177.122 176.094 0.207 0.000 1.082 8 V CA 0.439 62.895 62.300 0.259 0.000 1.085 8 V CB 0.507 32.421 31.823 0.151 0.000 1.152 8 V HN 1.754 nan 8.190 nan 0.000 0.465 9 D N 0.255 120.799 120.400 0.240 0.000 2.434 9 D HA 0.448 5.087 4.640 -0.000 0.000 0.252 9 D C 1.320 177.687 176.300 0.113 0.000 1.185 9 D CA 0.541 54.645 54.000 0.173 0.000 0.886 9 D CB -0.014 40.895 40.800 0.181 0.000 1.148 9 D HN 2.401 nan 8.370 nan 0.000 0.483 10 G N 0.156 109.009 108.800 0.088 0.000 2.144 10 G HA2 0.099 4.058 3.960 -0.000 0.000 0.218 10 G HA3 0.099 4.058 3.960 -0.000 0.000 0.218 10 G C 1.292 176.220 174.900 0.048 0.000 0.988 10 G CA 1.024 46.161 45.100 0.062 0.000 0.659 10 G HN 1.750 nan 8.290 nan 0.000 0.522 11 A N -0.058 122.791 122.820 0.049 0.000 1.968 11 A HA 0.513 4.833 4.320 -0.000 0.000 0.217 11 A C 2.574 180.171 177.584 0.021 0.000 1.169 11 A CA 2.273 54.327 52.037 0.028 0.000 0.638 11 A CB -0.425 18.584 19.000 0.015 0.000 0.812 11 A HN 2.502 nan 8.150 nan 0.000 0.446 12 G N -0.786 108.030 108.800 0.027 0.000 2.215 12 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.198 12 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.198 12 G C 0.581 175.491 174.900 0.017 0.000 1.047 12 G CA 0.517 45.629 45.100 0.021 0.000 0.747 12 G HN 0.478 nan 8.290 nan 0.000 0.495 13 K N -0.404 120.010 120.400 0.023 0.000 2.057 13 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 13 K C 2.851 179.461 176.600 0.017 0.000 1.049 13 K CA 1.607 57.906 56.287 0.021 0.000 0.931 13 K CB -0.126 32.394 32.500 0.033 0.000 0.714 13 K HN 0.257 nan 8.250 nan 0.000 0.440 14 R N 0.313 120.825 120.500 0.019 0.000 2.091 14 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 14 R C 2.575 178.880 176.300 0.008 0.000 1.136 14 R CA 1.890 57.997 56.100 0.012 0.000 0.959 14 R CB -1.428 28.881 30.300 0.016 0.000 0.856 14 R HN 0.442 nan 8.270 nan 0.000 0.437 15 T N 1.440 115.998 114.554 0.008 0.000 2.708 15 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 15 T C 1.826 176.525 174.700 -0.002 0.000 1.037 15 T CA 1.522 63.624 62.100 0.003 0.000 1.146 15 T CB -0.408 68.462 68.868 0.003 0.000 0.865 15 T HN 0.139 nan 8.240 nan 0.000 0.435 16 L N 1.376 122.598 121.223 -0.002 0.000 2.083 16 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 16 L C 2.398 179.267 176.870 -0.002 0.000 1.083 16 L CA 1.371 56.206 54.840 -0.007 0.000 0.752 16 L CB -0.754 41.302 42.059 -0.006 0.000 0.899 16 L HN 0.070 nan 8.230 nan 0.000 0.433 17 V N -0.274 119.644 119.914 0.006 0.000 2.287 17 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 17 V C 2.650 178.753 176.094 0.014 0.000 1.053 17 V CA 1.950 64.257 62.300 0.012 0.000 1.027 17 V CB -0.808 31.017 31.823 0.004 0.000 0.646 17 V HN 0.517 nan 8.190 nan 0.000 0.447 18 E N -0.553 119.650 120.200 0.006 0.000 2.077 18 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 18 E C 2.216 178.817 176.600 0.002 0.000 0.989 18 E CA 1.371 57.775 56.400 0.006 0.000 0.800 18 E CB -0.337 29.364 29.700 0.002 0.000 0.746 18 E HN 0.730 nan 8.360 nan 0.000 0.452 19 K N -0.105 120.289 120.400 -0.010 0.000 2.002 19 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 19 K C 2.333 178.905 176.600 -0.046 0.000 1.048 19 K CA 1.336 57.606 56.287 -0.028 0.000 0.930 19 K CB -0.445 32.032 32.500 -0.038 0.000 0.714 19 K HN 0.102 nan 8.250 nan 0.000 0.438 20 L N 1.550 122.748 121.223 -0.042 0.000 2.046 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 20 L C 2.080 178.966 176.870 0.027 0.000 1.077 20 L CA 1.743 56.538 54.840 -0.074 0.000 0.747 20 L CB -0.531 41.524 42.059 -0.007 0.000 0.896 20 L HN 0.021 nan 8.230 nan 0.000 0.432 21 S N -0.257 115.502 115.700 0.098 0.000 2.356 21 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 21 S C 1.922 176.586 174.600 0.108 0.000 1.032 21 S CA 1.135 59.425 58.200 0.151 0.000 1.005 21 S CB -1.049 62.198 63.200 0.080 0.000 0.867 21 S HN 0.690 nan 8.310 nan 0.000 0.449 22 G N 1.281 110.105 108.800 0.039 0.000 2.440 22 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 22 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 22 G C 1.538 176.437 174.900 -0.002 0.000 1.154 22 G CA 0.998 46.110 45.100 0.019 0.000 0.767 22 G HN 0.583 nan 8.290 nan 0.000 0.552 23 A N 0.191 122.973 122.820 -0.063 0.000 1.898 23 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 23 A C 2.202 179.715 177.584 -0.119 0.000 1.181 23 A CA 1.113 53.065 52.037 -0.140 0.000 0.620 23 A CB -0.493 18.346 19.000 -0.268 0.000 0.819 23 A HN 0.344 nan 8.150 nan 0.000 0.442 24 F N -0.312 119.628 119.950 -0.018 0.000 2.146 24 F HA -0.142 4.384 4.527 -0.000 0.000 0.298 24 F C 2.660 178.460 175.800 -0.001 0.000 1.096 24 F CA 1.409 59.402 58.000 -0.011 0.000 1.275 24 F CB -0.109 38.887 39.000 -0.007 0.000 1.008 24 F HN 0.104 nan 8.300 nan 0.000 0.480 25 R N 0.151 120.766 120.500 0.191 0.000 2.073 25 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 25 R C 2.431 178.774 176.300 0.072 0.000 1.134 25 R CA 1.306 57.474 56.100 0.113 0.000 0.952 25 R CB -0.796 29.555 30.300 0.085 0.000 0.850 25 R HN 0.254 nan 8.270 nan 0.000 0.433 26 A N 1.005 123.853 122.820 0.046 0.000 1.978 26 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 26 A C 2.140 179.740 177.584 0.026 0.000 1.170 26 A CA 1.663 53.712 52.037 0.021 0.000 0.636 26 A CB -0.512 18.486 19.000 -0.003 0.000 0.810 26 A HN 0.408 nan 8.150 nan 0.000 0.448 27 A N -1.583 121.265 122.820 0.046 0.000 2.238 27 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 27 A C 1.622 179.246 177.584 0.068 0.000 1.177 27 A CA 1.088 53.158 52.037 0.055 0.000 0.804 27 A CB -1.061 17.988 19.000 0.082 0.000 0.823 27 A HN 1.925 nan 8.150 nan 0.000 0.482 28 G N -0.702 108.135 108.800 0.062 0.000 2.171 28 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.238 28 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.238 28 G C -0.007 174.923 174.900 0.051 0.000 1.039 28 G CA 0.185 45.314 45.100 0.047 0.000 0.759 28 G HN 0.621 nan 8.290 nan 0.000 0.501 29 R N -0.022 120.525 120.500 0.079 0.000 2.686 29 R HA 0.605 4.945 4.340 -0.000 0.000 0.286 29 R C 0.350 176.685 176.300 0.059 0.000 0.969 29 R CA -0.108 56.026 56.100 0.056 0.000 0.898 29 R CB 1.683 32.020 30.300 0.061 0.000 1.183 29 R HN 0.447 nan 8.270 nan 0.000 0.456 30 S N 0.791 116.510 115.700 0.032 0.000 2.565 30 S HA 0.480 4.950 4.470 -0.000 0.000 0.274 30 S C 0.032 174.739 174.600 0.179 0.000 1.309 30 S CA -0.673 57.578 58.200 0.084 0.000 1.043 30 S CB 1.349 64.522 63.200 -0.044 0.000 0.939 30 S HN 0.250 nan 8.310 nan 0.000 0.504 31 V N 1.488 121.550 119.914 0.248 0.000 2.709 31 V HA 0.848 4.968 4.120 -0.000 0.000 0.308 31 V C 0.044 176.131 176.094 -0.012 0.000 1.062 31 V CA -0.689 61.681 62.300 0.116 0.000 0.901 31 V CB 1.478 33.341 31.823 0.067 0.000 1.003 31 V HN 1.252 nan 8.190 nan 0.000 0.425 32 A N 2.701 125.331 122.820 -0.317 0.000 2.401 32 A HA 1.005 5.325 4.320 -0.000 0.000 0.310 32 A C -0.154 177.243 177.584 -0.311 0.000 1.075 32 A CA -0.332 51.342 52.037 -0.605 0.000 0.746 32 A CB 2.024 20.265 19.000 -1.265 0.000 1.277 32 A HN 1.070 nan 8.150 nan 0.000 0.425 33 T N -0.955 113.452 114.554 -0.246 0.000 2.906 33 T HA 0.749 5.098 4.350 -0.000 0.000 0.295 33 T C -1.105 173.487 174.700 -0.180 0.000 1.075 33 T CA -0.638 61.361 62.100 -0.168 0.000 1.005 33 T CB 1.371 70.175 68.868 -0.106 0.000 1.136 33 T HN 1.310 nan 8.240 nan 0.000 0.498 34 L N 0.915 122.032 121.223 -0.177 0.000 2.466 34 L HA 0.874 5.214 4.340 -0.000 0.000 0.258 34 L C -1.274 175.423 176.870 -0.289 0.000 0.973 34 L CA -0.597 54.091 54.840 -0.252 0.000 0.826 34 L CB 1.962 43.859 42.059 -0.270 0.000 1.372 34 L HN 1.249 nan 8.230 nan 0.000 0.409 35 A N 3.027 125.609 122.820 -0.397 0.000 2.365 35 A HA 0.875 5.195 4.320 -0.000 0.000 0.318 35 A C -1.653 175.596 177.584 -0.559 0.000 1.091 35 A CA -0.302 51.542 52.037 -0.322 0.000 0.763 35 A CB 0.860 19.763 19.000 -0.162 0.000 1.248 35 A HN 0.464 nan 8.150 nan 0.000 0.442 36 F N 1.249 121.167 119.950 -0.053 0.000 2.532 36 F HA 0.582 5.109 4.527 -0.000 0.000 0.321 36 F C -2.234 173.445 175.800 -0.202 0.000 1.089 36 F CA -2.102 55.840 58.000 -0.096 0.000 0.926 36 F CB 2.093 41.094 39.000 0.003 0.000 1.168 36 F HN 0.304 nan 8.300 nan 0.000 0.459 37 P HA 0.227 nan 4.420 nan 0.000 0.272 37 P C -0.649 176.405 177.300 -0.411 0.000 1.223 37 P CA -0.499 62.469 63.100 -0.220 0.000 0.784 37 P CB 0.541 31.969 31.700 -0.453 0.000 0.923 38 R N 2.110 122.529 120.500 -0.134 0.000 4.164 38 R HA 0.137 4.477 4.340 -0.000 0.000 0.195 38 R C -0.121 176.168 176.300 -0.019 0.000 1.712 38 R CA -0.181 55.840 56.100 -0.131 0.000 1.457 38 R CB -0.952 29.318 30.300 -0.050 0.000 1.387 38 R HN 0.577 nan 8.270 nan 0.000 0.785 39 Y N 0.397 120.730 120.300 0.055 0.000 2.810 39 Y HA -0.131 4.418 4.550 -0.000 0.000 0.332 39 Y C 1.880 177.794 175.900 0.023 0.000 1.243 39 Y CA 0.672 58.801 58.100 0.048 0.000 1.537 39 Y CB 0.576 39.063 38.460 0.046 0.000 1.265 39 Y HN 0.737 nan 8.280 nan 0.000 0.572 40 G N 2.262 111.183 108.800 0.203 0.000 2.212 40 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.266 40 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.266 40 G C 0.711 175.655 174.900 0.074 0.000 0.978 40 G CA 0.748 45.911 45.100 0.104 0.000 0.632 40 G HN 0.690 nan 8.290 nan 0.000 0.537 41 Q N -0.462 119.385 119.800 0.077 0.000 2.378 41 Q HA 0.334 4.674 4.340 -0.000 0.000 0.229 41 Q C 1.032 177.065 176.000 0.054 0.000 0.882 41 Q CA 0.968 56.800 55.803 0.049 0.000 0.936 41 Q CB 0.845 29.598 28.738 0.026 0.000 1.092 41 Q HN 0.864 nan 8.270 nan 0.000 0.535 42 S N -1.185 114.558 115.700 0.072 0.000 2.546 42 S HA 0.273 4.742 4.470 -0.000 0.000 0.274 42 S C 0.781 175.419 174.600 0.062 0.000 1.121 42 S CA -0.547 57.691 58.200 0.064 0.000 0.887 42 S CB 1.589 64.835 63.200 0.076 0.000 1.094 42 S HN 0.006 nan 8.310 nan 0.000 0.474 43 V N 0.408 120.345 119.914 0.037 0.000 2.343 43 V HA 0.007 4.127 4.120 -0.000 0.000 0.247 43 V C 2.684 178.781 176.094 0.006 0.000 1.051 43 V CA 1.972 64.284 62.300 0.019 0.000 1.036 43 V CB -1.987 29.836 31.823 -0.000 0.000 0.654 43 V HN 1.129 nan 8.190 nan 0.000 0.451 44 A N 0.886 123.706 122.820 0.001 0.000 1.908 44 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 44 A C 2.508 180.073 177.584 -0.032 0.000 1.181 44 A CA 2.809 54.826 52.037 -0.032 0.000 0.627 44 A CB -1.137 17.851 19.000 -0.021 0.000 0.818 44 A HN 0.967 nan 8.150 nan 0.000 0.445 45 A N -0.028 122.824 122.820 0.054 0.000 1.873 45 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 45 A C 1.797 179.524 177.584 0.238 0.000 1.186 45 A CA 1.869 53.994 52.037 0.147 0.000 0.616 45 A CB -0.622 18.481 19.000 0.171 0.000 0.823 45 A HN 0.454 nan 8.150 nan 0.000 0.442 46 D N 0.107 120.618 120.400 0.185 0.000 2.117 46 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 46 D C 1.855 178.214 176.300 0.098 0.000 0.987 46 D CA 1.140 55.228 54.000 0.147 0.000 0.829 46 D CB -0.388 40.470 40.800 0.096 0.000 0.961 46 D HN 0.517 nan 8.370 nan 0.000 0.460 47 I N 1.086 121.679 120.570 0.038 0.000 2.226 47 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 47 I C 2.453 178.581 176.117 0.019 0.000 1.100 47 I CA 0.993 62.284 61.300 -0.016 0.000 1.374 47 I CB -0.226 37.654 38.000 -0.201 0.000 1.057 47 I HN -0.067 nan 8.210 nan 0.000 0.413 48 A N 0.833 123.611 122.820 -0.071 0.000 1.877 48 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 48 A C 2.561 180.148 177.584 0.004 0.000 1.186 48 A CA 1.978 53.903 52.037 -0.185 0.000 0.620 48 A CB -0.884 17.750 19.000 -0.611 0.000 0.822 48 A HN 0.433 nan 8.150 nan 0.000 0.443 49 A N -0.257 122.646 122.820 0.138 0.000 1.902 49 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 49 A C 1.911 179.609 177.584 0.190 0.000 1.181 49 A CA 1.790 53.910 52.037 0.138 0.000 0.623 49 A CB -0.582 18.356 19.000 -0.103 0.000 0.818 49 A HN 0.635 nan 8.150 nan 0.000 0.443 50 E N -0.227 120.051 120.200 0.130 0.000 2.051 50 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 50 E C 2.288 178.961 176.600 0.122 0.000 0.991 50 E CA 1.073 57.538 56.400 0.109 0.000 0.799 50 E CB -0.326 29.451 29.700 0.129 0.000 0.748 50 E HN 0.611 nan 8.360 nan 0.000 0.449 51 A N 1.018 123.949 122.820 0.185 0.000 1.978 51 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 51 A C 2.105 179.708 177.584 0.031 0.000 1.170 51 A CA 1.049 53.161 52.037 0.126 0.000 0.636 51 A CB -0.564 18.504 19.000 0.114 0.000 0.810 51 A HN 0.169 nan 8.150 nan 0.000 0.448 52 L N -1.561 119.655 121.223 -0.012 0.000 2.465 52 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 52 L C 1.259 177.988 176.870 -0.236 0.000 1.145 52 L CA 0.736 55.481 54.840 -0.158 0.000 0.834 52 L CB -0.364 41.528 42.059 -0.279 0.000 0.944 52 L HN 0.479 nan 8.230 nan 0.000 0.451 53 H N -0.833 118.208 119.070 -0.049 0.000 2.505 53 H HA 0.262 4.818 4.556 -0.000 0.000 0.286 53 H C 1.346 176.646 175.328 -0.047 0.000 1.072 53 H CA 0.438 56.458 56.048 -0.046 0.000 1.141 53 H CB 0.502 30.226 29.762 -0.064 0.000 1.550 53 H HN 0.237 nan 8.280 nan 0.000 0.547 54 G N 0.289 109.104 108.800 0.026 0.000 2.157 54 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 54 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 54 G C 0.181 175.059 174.900 -0.037 0.000 0.979 54 G CA -0.018 45.084 45.100 0.004 0.000 0.650 54 G HN 0.462 nan 8.290 nan 0.000 0.529 55 E N -0.316 119.829 120.200 -0.093 0.000 2.292 55 E HA 0.538 4.888 4.350 -0.000 0.000 0.258 55 E C 0.549 177.013 176.600 -0.226 0.000 1.115 55 E CA -0.752 55.479 56.400 -0.281 0.000 0.929 55 E CB 0.328 29.689 29.700 -0.565 0.000 1.161 55 E HN 0.387 nan 8.360 nan 0.000 0.453 56 H N -0.278 118.795 119.070 0.005 0.000 2.819 56 H HA -0.193 4.363 4.556 -0.000 0.000 0.323 56 H C 0.905 176.235 175.328 0.004 0.000 1.243 56 H CA 0.568 56.617 56.048 0.001 0.000 1.163 56 H CB -2.121 27.638 29.762 -0.005 0.000 1.493 56 H HN 0.945 nan 8.280 nan 0.000 0.434 57 G N 1.571 110.414 108.800 0.071 0.000 2.698 57 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.337 57 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.337 57 G C 0.892 175.822 174.900 0.050 0.000 1.286 57 G CA 1.502 46.633 45.100 0.050 0.000 1.000 57 G HN 0.636 nan 8.290 nan 0.000 0.547 58 D N 1.006 121.435 120.400 0.047 0.000 2.325 58 D HA 0.224 4.864 4.640 -0.000 0.000 0.225 58 D C 2.180 178.510 176.300 0.050 0.000 1.096 58 D CA 0.486 54.511 54.000 0.043 0.000 0.844 58 D CB 0.049 40.868 40.800 0.032 0.000 0.925 58 D HN 0.488 nan 8.370 nan 0.000 0.513 59 L N 0.551 121.811 121.223 0.061 0.000 1.990 59 L HA -0.223 4.116 4.340 -0.000 0.000 0.213 59 L C 2.294 179.197 176.870 0.056 0.000 1.072 59 L CA 1.861 56.733 54.840 0.054 0.000 0.755 59 L CB -0.312 41.785 42.059 0.064 0.000 0.889 59 L HN 0.179 nan 8.230 nan 0.000 0.432 60 A N -0.852 122.008 122.820 0.067 0.000 2.067 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 60 A C 2.330 179.979 177.584 0.109 0.000 1.158 60 A CA 1.474 53.562 52.037 0.085 0.000 0.661 60 A CB -0.653 18.393 19.000 0.077 0.000 0.801 60 A HN 0.666 nan 8.150 nan 0.000 0.452 61 S N -0.755 114.994 115.700 0.081 0.000 2.474 61 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 61 S C 1.017 175.662 174.600 0.075 0.000 0.997 61 S CA 0.764 59.009 58.200 0.075 0.000 0.949 61 S CB -0.483 62.749 63.200 0.052 0.000 0.766 61 S HN 0.471 nan 8.310 nan 0.000 0.517 62 S N 0.622 116.368 115.700 0.076 0.000 2.422 62 S HA 0.434 4.904 4.470 -0.000 0.000 0.298 62 S C 0.988 175.650 174.600 0.103 0.000 1.118 62 S CA -0.770 57.477 58.200 0.078 0.000 1.083 62 S CB 1.031 64.267 63.200 0.060 0.000 0.971 62 S HN 0.172 nan 8.310 nan 0.000 0.478 63 V N 6.112 126.091 119.914 0.108 0.000 2.295 63 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 63 V C 1.590 177.685 176.094 0.001 0.000 1.049 63 V CA 1.852 64.195 62.300 0.071 0.000 1.024 63 V CB -1.036 30.798 31.823 0.018 0.000 0.648 63 V HN 0.951 nan 8.190 nan 0.000 0.447 64 Y N 0.399 120.623 120.300 -0.126 0.000 2.352 64 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 64 Y C 2.406 178.267 175.900 -0.064 0.000 1.136 64 Y CA 0.930 58.877 58.100 -0.254 0.000 1.227 64 Y CB -0.710 37.466 38.460 -0.473 0.000 0.991 64 Y HN 0.190 nan 8.280 nan 0.000 0.545 65 A N -0.389 122.500 122.820 0.115 0.000 1.872 65 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 65 A C 2.181 179.796 177.584 0.051 0.000 1.187 65 A CA 1.527 53.613 52.037 0.082 0.000 0.614 65 A CB -0.507 18.524 19.000 0.052 0.000 0.826 65 A HN 0.218 nan 8.150 nan 0.000 0.442 66 M N -0.122 119.515 119.600 0.060 0.000 2.117 66 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 66 M C 2.509 178.866 176.300 0.095 0.000 1.065 66 M CA 1.589 56.901 55.300 0.021 0.000 1.114 66 M CB -1.632 31.084 32.600 0.193 0.000 1.361 66 M HN 0.482 nan 8.290 nan 0.000 0.408 67 A N -0.263 122.685 122.820 0.213 0.000 1.902 67 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 67 A C 2.328 180.092 177.584 0.300 0.000 1.181 67 A CA 2.346 54.571 52.037 0.314 0.000 0.623 67 A CB -1.188 17.965 19.000 0.254 0.000 0.818 67 A HN 0.498 nan 8.150 nan 0.000 0.443 68 T N 0.481 115.208 114.554 0.289 0.000 2.788 68 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 68 T C 1.791 176.536 174.700 0.076 0.000 1.044 68 T CA 1.396 63.642 62.100 0.243 0.000 1.139 68 T CB -0.362 68.658 68.868 0.254 0.000 0.867 68 T HN 0.368 nan 8.240 nan 0.000 0.454 69 L N -0.395 120.809 121.223 -0.033 0.000 2.017 69 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 69 L C 2.283 179.063 176.870 -0.150 0.000 1.073 69 L CA 1.542 56.286 54.840 -0.160 0.000 0.745 69 L CB -0.576 41.282 42.059 -0.335 0.000 0.894 69 L HN 0.278 nan 8.230 nan 0.000 0.432 70 F N -0.308 119.657 119.950 0.025 0.000 2.234 70 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 70 F C 2.588 178.351 175.800 -0.061 0.000 1.087 70 F CA 0.723 58.717 58.000 -0.010 0.000 1.340 70 F CB -0.395 38.595 39.000 -0.017 0.000 1.031 70 F HN 0.040 nan 8.300 nan 0.000 0.500 71 A N 0.303 123.186 122.820 0.106 0.000 1.898 71 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 71 A C 2.129 179.691 177.584 -0.036 0.000 1.181 71 A CA 1.132 53.151 52.037 -0.030 0.000 0.620 71 A CB -0.968 17.993 19.000 -0.065 0.000 0.819 71 A HN 0.379 nan 8.150 nan 0.000 0.442 72 L N -0.380 120.842 121.223 -0.002 0.000 2.201 72 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 72 L C 2.306 179.191 176.870 0.024 0.000 1.105 72 L CA 1.507 56.348 54.840 0.001 0.000 0.775 72 L CB -0.490 41.570 42.059 0.001 0.000 0.913 72 L HN 0.497 nan 8.230 nan 0.000 0.440 73 D N 0.341 120.770 120.400 0.048 0.000 2.097 73 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 73 D C 2.298 178.680 176.300 0.137 0.000 0.984 73 D CA 1.364 55.429 54.000 0.108 0.000 0.826 73 D CB 0.119 41.019 40.800 0.166 0.000 0.973 73 D HN 0.057 nan 8.370 nan 0.000 0.460 74 R N -0.145 120.364 120.500 0.015 0.000 2.092 74 R HA 0.032 4.372 4.340 -0.000 0.000 0.231 74 R C 2.369 178.675 176.300 0.009 0.000 1.119 74 R CA 1.017 57.047 56.100 -0.117 0.000 0.970 74 R CB -0.311 29.729 30.300 -0.432 0.000 0.864 74 R HN 0.215 nan 8.270 nan 0.000 0.440 75 A N 0.560 123.377 122.820 -0.005 0.000 1.940 75 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 75 A C 2.254 179.876 177.584 0.063 0.000 1.176 75 A CA 1.823 53.870 52.037 0.016 0.000 0.631 75 A CB -0.919 18.079 19.000 -0.004 0.000 0.814 75 A HN 0.478 nan 8.150 nan 0.000 0.446 76 G N -1.416 107.433 108.800 0.082 0.000 2.598 76 G HA2 0.203 4.163 3.960 -0.000 0.000 0.215 76 G HA3 0.203 4.163 3.960 -0.000 0.000 0.215 76 G C 1.238 176.220 174.900 0.138 0.000 1.131 76 G CA 0.950 46.106 45.100 0.095 0.000 0.785 76 G HN 0.808 nan 8.290 nan 0.000 0.539 77 A N -0.152 122.785 122.820 0.195 0.000 2.308 77 A HA 0.478 4.798 4.320 -0.000 0.000 0.217 77 A C 2.213 179.931 177.584 0.223 0.000 1.216 77 A CA 0.361 52.548 52.037 0.250 0.000 0.864 77 A CB 0.098 19.376 19.000 0.462 0.000 0.902 77 A HN 0.122 nan 8.150 nan 0.000 0.499 78 V N 0.027 120.047 119.914 0.177 0.000 2.282 78 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 78 V C 2.557 178.734 176.094 0.138 0.000 1.057 78 V CA 2.347 64.736 62.300 0.148 0.000 1.032 78 V CB -0.927 30.963 31.823 0.112 0.000 0.645 78 V HN 0.838 nan 8.190 nan 0.000 0.447 79 H N 0.080 119.191 119.070 0.068 0.000 2.387 79 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 79 H C 2.286 177.646 175.328 0.052 0.000 1.090 79 H CA 2.107 58.186 56.048 0.052 0.000 1.332 79 H CB -0.049 29.738 29.762 0.042 0.000 1.386 79 H HN 0.428 nan 8.280 nan 0.000 0.516 80 T N 1.317 115.965 114.554 0.157 0.000 2.737 80 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 80 T C 2.366 177.075 174.700 0.016 0.000 1.038 80 T CA 1.267 63.420 62.100 0.089 0.000 1.144 80 T CB -0.135 68.798 68.868 0.108 0.000 0.866 80 T HN 0.281 nan 8.240 nan 0.000 0.434 81 I N 1.031 121.636 120.570 0.059 0.000 2.226 81 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 81 I C 2.783 178.895 176.117 -0.009 0.000 1.100 81 I CA 1.388 62.712 61.300 0.039 0.000 1.374 81 I CB -0.433 37.631 38.000 0.106 0.000 1.057 81 I HN 0.308 nan 8.210 nan 0.000 0.413 82 Q N 0.484 120.265 119.800 -0.031 0.000 2.124 82 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 82 Q C 2.388 178.334 176.000 -0.090 0.000 0.977 82 Q CA 1.560 57.326 55.803 -0.061 0.000 0.850 82 Q CB -0.383 28.308 28.738 -0.079 0.000 0.901 82 Q HN 0.649 nan 8.270 nan 0.000 0.429 83 G N 0.988 109.699 108.800 -0.149 0.000 2.421 83 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 83 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 83 G C 1.402 176.301 174.900 -0.001 0.000 1.171 83 G CA 0.533 45.568 45.100 -0.109 0.000 0.775 83 G HN 0.175 nan 8.290 nan 0.000 0.543 84 L N 0.068 121.291 121.223 -0.000 0.000 2.046 84 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 84 L C 2.977 179.897 176.870 0.083 0.000 1.077 84 L CA 0.828 55.689 54.840 0.034 0.000 0.747 84 L CB -0.593 41.403 42.059 -0.105 0.000 0.896 84 L HN 0.251 nan 8.230 nan 0.000 0.432 85 C N -0.451 118.858 119.300 0.015 0.000 2.432 85 C HA -0.089 4.371 4.460 -0.000 0.000 0.280 85 C C 2.865 177.867 174.990 0.019 0.000 1.353 85 C CA 0.519 59.542 59.018 0.010 0.000 1.766 85 C CB -1.037 26.693 27.740 -0.017 0.000 1.924 85 C HN 0.407 nan 8.230 nan 0.000 0.509 86 R N -0.052 120.458 120.500 0.016 0.000 2.161 86 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 86 R C 2.274 178.577 176.300 0.005 0.000 1.055 86 R CA 1.253 57.354 56.100 0.001 0.000 0.996 86 R CB -0.298 29.992 30.300 -0.016 0.000 0.901 86 R HN 0.578 nan 8.270 nan 0.000 0.456 87 G N -0.924 107.910 108.800 0.057 0.000 2.833 87 G HA2 0.017 3.977 3.960 -0.000 0.000 0.210 87 G HA3 0.017 3.977 3.960 -0.000 0.000 0.210 87 G C -0.152 174.644 174.900 -0.173 0.000 1.139 87 G CA 0.033 45.118 45.100 -0.025 0.000 0.771 87 G HN 0.047 nan 8.290 nan 0.000 0.535 88 Y N 0.162 120.430 120.300 -0.053 0.000 2.524 88 Y HA 0.377 4.927 4.550 -0.000 0.000 0.344 88 Y C 0.612 176.463 175.900 -0.080 0.000 1.012 88 Y CA -1.415 56.648 58.100 -0.063 0.000 1.068 88 Y CB 1.812 40.232 38.460 -0.068 0.000 1.249 88 Y HN -0.120 nan 8.280 nan 0.000 0.468 89 D N 0.624 121.051 120.400 0.044 0.000 2.144 89 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 89 D C -0.218 176.025 176.300 -0.096 0.000 0.978 89 D CA 1.449 55.428 54.000 -0.036 0.000 0.833 89 D CB 0.344 41.110 40.800 -0.057 0.000 0.961 89 D HN 0.129 nan 8.370 nan 0.000 0.470 90 V N 0.966 120.809 119.914 -0.119 0.000 2.638 90 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 90 V C -0.261 175.740 176.094 -0.155 0.000 1.052 90 V CA -0.831 61.320 62.300 -0.248 0.000 0.885 90 V CB 2.893 34.347 31.823 -0.616 0.000 0.999 90 V HN -0.284 nan 8.190 nan 0.000 0.424 91 V N 5.922 125.745 119.914 -0.151 0.000 2.407 91 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 91 V C -0.331 175.680 176.094 -0.138 0.000 1.018 91 V CA -0.308 61.902 62.300 -0.151 0.000 0.842 91 V CB 1.654 33.398 31.823 -0.132 0.000 0.996 91 V HN 0.705 nan 8.190 nan 0.000 0.426 92 I N 6.114 126.611 120.570 -0.121 0.000 2.339 92 I HA 0.447 4.616 4.170 -0.000 0.000 0.290 92 I C -0.536 175.530 176.117 -0.086 0.000 0.994 92 I CA -0.409 60.844 61.300 -0.078 0.000 1.191 92 I CB 1.470 39.457 38.000 -0.022 0.000 1.343 92 I HN 0.331 nan 8.210 nan 0.000 0.458 93 L N 5.425 126.598 121.223 -0.083 0.000 2.287 93 L HA 0.349 4.688 4.340 -0.000 0.000 0.287 93 L C -0.208 176.681 176.870 0.031 0.000 1.022 93 L CA -0.588 54.227 54.840 -0.041 0.000 0.814 93 L CB 1.341 43.342 42.059 -0.097 0.000 1.217 93 L HN 0.523 nan 8.230 nan 0.000 0.420 94 D N 6.017 126.438 120.400 0.035 0.000 2.422 94 D HA 0.237 4.877 4.640 -0.000 0.000 0.227 94 D C -0.149 176.234 176.300 0.137 0.000 1.190 94 D CA 0.063 54.097 54.000 0.056 0.000 0.905 94 D CB 0.217 41.024 40.800 0.012 0.000 1.034 94 D HN 0.404 nan 8.370 nan 0.000 0.507 95 R N 1.463 122.070 120.500 0.178 0.000 1.050 95 R HA -0.218 4.121 4.340 -0.000 0.000 0.427 95 R C -1.564 174.970 176.300 0.390 0.000 1.355 95 R CA 0.131 56.377 56.100 0.244 0.000 1.110 95 R CB -0.938 29.471 30.300 0.182 0.000 3.300 95 R HN 0.562 nan 8.270 nan 0.000 0.509 96 Y N 1.087 121.467 120.300 0.134 0.000 3.200 96 Y HA 0.361 4.911 4.550 -0.000 0.000 0.278 96 Y C 1.134 177.043 175.900 0.014 0.000 1.960 96 Y CA -0.110 58.013 58.100 0.039 0.000 1.048 96 Y CB 0.265 38.781 38.460 0.092 0.000 1.768 96 Y HN 0.148 nan 8.280 nan 0.000 0.464 97 V N 1.345 121.012 119.914 -0.412 0.000 2.392 97 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 97 V C 2.228 178.354 176.094 0.053 0.000 1.059 97 V CA 2.553 64.657 62.300 -0.327 0.000 1.051 97 V CB -1.653 29.791 31.823 -0.632 0.000 0.658 97 V HN 0.740 nan 8.190 nan 0.000 0.455 98 A N -0.585 122.414 122.820 0.298 0.000 2.019 98 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 98 A C 2.474 180.113 177.584 0.092 0.000 1.164 98 A CA 2.008 54.181 52.037 0.228 0.000 0.644 98 A CB -0.596 18.794 19.000 0.650 0.000 0.805 98 A HN 0.503 nan 8.150 nan 0.000 0.449 99 S N 0.176 115.997 115.700 0.201 0.000 2.382 99 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 99 S C 2.006 176.636 174.600 0.050 0.000 1.027 99 S CA 1.473 59.794 58.200 0.202 0.000 0.991 99 S CB -0.400 62.892 63.200 0.153 0.000 0.823 99 S HN 0.707 nan 8.310 nan 0.000 0.469 100 N N 1.446 120.123 118.700 -0.038 0.000 2.142 100 N HA 0.056 4.796 4.740 -0.000 0.000 0.186 100 N C 1.669 177.133 175.510 -0.075 0.000 1.023 100 N CA 1.263 54.297 53.050 -0.026 0.000 0.852 100 N CB -0.463 38.020 38.487 -0.007 0.000 0.998 100 N HN 0.366 nan 8.380 nan 0.000 0.424 101 A N 0.239 122.929 122.820 -0.217 0.000 1.898 101 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 101 A C 2.281 179.622 177.584 -0.406 0.000 1.181 101 A CA 1.796 53.611 52.037 -0.370 0.000 0.620 101 A CB -0.903 17.566 19.000 -0.886 0.000 0.819 101 A HN 0.336 nan 8.150 nan 0.000 0.442 102 A N -1.355 121.171 122.820 -0.490 0.000 1.873 102 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 102 A C 2.100 179.367 177.584 -0.528 0.000 1.186 102 A CA 1.498 53.136 52.037 -0.665 0.000 0.616 102 A CB -0.809 17.382 19.000 -1.348 0.000 0.823 102 A HN 0.544 nan 8.150 nan 0.000 0.442 103 Y N 0.713 120.783 120.300 -0.383 0.000 2.200 103 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 103 Y C 3.060 178.805 175.900 -0.259 0.000 1.137 103 Y CA 1.571 59.496 58.100 -0.291 0.000 1.163 103 Y CB -0.334 38.023 38.460 -0.171 0.000 0.988 103 Y HN 0.272 nan 8.280 nan 0.000 0.518 104 S N -0.224 115.436 115.700 -0.066 0.000 2.355 104 S HA -0.212 4.257 4.470 -0.000 0.000 0.222 104 S C 2.337 176.833 174.600 -0.173 0.000 1.031 104 S CA 1.048 59.172 58.200 -0.125 0.000 0.993 104 S CB -0.684 62.416 63.200 -0.167 0.000 0.859 104 S HN 0.509 nan 8.310 nan 0.000 0.453 105 A N 1.631 124.331 122.820 -0.199 0.000 1.902 105 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 105 A C 2.358 179.823 177.584 -0.199 0.000 1.181 105 A CA 1.676 53.605 52.037 -0.181 0.000 0.623 105 A CB -1.101 17.775 19.000 -0.208 0.000 0.818 105 A HN 0.505 nan 8.150 nan 0.000 0.443 106 A N -0.105 122.549 122.820 -0.276 0.000 1.877 106 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 106 A C 2.234 179.631 177.584 -0.310 0.000 1.186 106 A CA 1.550 53.389 52.037 -0.330 0.000 0.620 106 A CB -0.495 18.256 19.000 -0.414 0.000 0.822 106 A HN 0.541 nan 8.150 nan 0.000 0.443 107 R N -0.736 119.625 120.500 -0.232 0.000 2.120 107 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 107 R C 1.385 177.683 176.300 -0.004 0.000 1.123 107 R CA 1.232 57.245 56.100 -0.144 0.000 0.975 107 R CB -0.360 29.867 30.300 -0.121 0.000 0.866 107 R HN 0.506 nan 8.270 nan 0.000 0.446 108 L N -0.837 120.380 121.223 -0.010 0.000 2.592 108 L HA 0.121 4.461 4.340 -0.000 0.000 0.227 108 L C -0.267 176.703 176.870 0.166 0.000 1.127 108 L CA -0.010 54.877 54.840 0.079 0.000 0.884 108 L CB -0.186 41.893 42.059 0.033 0.000 1.065 108 L HN 0.273 nan 8.230 nan 0.000 0.457 109 H N -0.536 118.489 119.070 -0.076 0.000 2.862 109 H HA -0.170 4.386 4.556 -0.000 0.000 0.290 109 H C 0.213 175.503 175.328 -0.063 0.000 1.211 109 H CA 0.506 56.511 56.048 -0.070 0.000 1.140 109 H CB -1.654 28.076 29.762 -0.052 0.000 1.341 109 H HN 0.500 nan 8.280 nan 0.000 0.392 110 E N 0.064 120.260 120.200 -0.007 0.000 2.254 110 E HA 0.416 4.765 4.350 -0.000 0.000 0.258 110 E C 0.552 177.112 176.600 -0.066 0.000 1.033 110 E CA -0.827 55.562 56.400 -0.018 0.000 0.893 110 E CB 0.912 30.603 29.700 -0.016 0.000 1.204 110 E HN 0.453 nan 8.360 nan 0.000 0.425 111 N N -0.971 117.695 118.700 -0.056 0.000 2.619 111 N HA 0.337 5.077 4.740 -0.000 0.000 0.294 111 N C 0.206 175.662 175.510 -0.090 0.000 1.279 111 N CA -0.347 52.655 53.050 -0.081 0.000 0.867 111 N CB 0.455 38.910 38.487 -0.054 0.000 1.329 111 N HN 0.415 nan 8.380 nan 0.000 0.557 112 A N -0.601 122.150 122.820 -0.115 0.000 2.032 112 A HA -0.023 4.296 4.320 -0.000 0.000 0.221 112 A C 1.714 179.285 177.584 -0.021 0.000 1.165 112 A CA 1.977 53.937 52.037 -0.128 0.000 0.645 112 A CB -1.390 17.529 19.000 -0.136 0.000 0.807 112 A HN 0.876 nan 8.150 nan 0.000 0.453 113 A N -0.628 122.197 122.820 0.009 0.000 2.337 113 A HA 0.513 4.833 4.320 -0.000 0.000 0.227 113 A C 1.222 178.843 177.584 0.061 0.000 1.259 113 A CA 0.560 52.632 52.037 0.058 0.000 0.870 113 A CB -0.802 18.224 19.000 0.043 0.000 0.927 113 A HN 0.660 nan 8.150 nan 0.000 0.497 114 G N -0.906 107.918 108.800 0.040 0.000 2.563 114 G HA2 0.361 4.321 3.960 -0.000 0.000 0.283 114 G HA3 0.361 4.321 3.960 -0.000 0.000 0.283 114 G C 0.748 175.706 174.900 0.096 0.000 1.309 114 G CA -0.433 44.697 45.100 0.050 0.000 1.022 114 G HN 0.076 nan 8.290 nan 0.000 0.501 115 K N -0.140 120.322 120.400 0.103 0.000 2.025 115 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 115 K C 2.809 179.545 176.600 0.227 0.000 1.049 115 K CA 1.396 57.778 56.287 0.159 0.000 0.933 115 K CB -0.948 31.635 32.500 0.139 0.000 0.714 115 K HN 0.405 nan 8.250 nan 0.000 0.438 116 A N 1.577 124.492 122.820 0.158 0.000 1.902 116 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 116 A C 2.418 180.108 177.584 0.176 0.000 1.181 116 A CA 2.191 54.286 52.037 0.096 0.000 0.623 116 A CB -0.660 18.256 19.000 -0.140 0.000 0.818 116 A HN 0.304 nan 8.150 nan 0.000 0.443 117 A N -0.367 122.511 122.820 0.096 0.000 1.972 117 A HA 0.201 4.521 4.320 -0.000 0.000 0.219 117 A C 2.426 180.254 177.584 0.406 0.000 1.169 117 A CA 1.936 54.027 52.037 0.090 0.000 0.635 117 A CB -0.793 18.150 19.000 -0.094 0.000 0.810 117 A HN 1.003 nan 8.150 nan 0.000 0.446 118 A N -1.692 121.340 122.820 0.354 0.000 1.929 118 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 118 A C 1.944 179.724 177.584 0.326 0.000 1.176 118 A CA 1.308 53.552 52.037 0.345 0.000 0.628 118 A CB -0.782 18.369 19.000 0.252 0.000 0.816 118 A HN 0.836 nan 8.150 nan 0.000 0.444 119 W N 0.735 122.131 121.300 0.160 0.000 2.355 119 W HA -0.169 4.491 4.660 -0.000 0.000 0.309 119 W C 1.851 178.434 176.519 0.106 0.000 1.206 119 W CA 2.158 59.591 57.345 0.147 0.000 1.284 119 W CB -0.331 29.263 29.460 0.223 0.000 1.145 119 W HN 0.085 nan 8.180 nan 0.000 0.502 120 V N 0.878 120.935 119.914 0.239 0.000 2.392 120 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 120 V C 2.365 178.378 176.094 -0.135 0.000 1.059 120 V CA 2.487 64.775 62.300 -0.020 0.000 1.051 120 V CB -1.144 30.784 31.823 0.176 0.000 0.658 120 V HN 0.382 nan 8.190 nan 0.000 0.455 121 Q N -0.421 119.437 119.800 0.095 0.000 2.079 121 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 121 Q C 2.514 178.461 176.000 -0.088 0.000 0.974 121 Q CA 1.389 57.170 55.803 -0.036 0.000 0.840 121 Q CB -0.010 28.756 28.738 0.047 0.000 0.898 121 Q HN 0.548 nan 8.270 nan 0.000 0.430 122 R N -0.106 120.337 120.500 -0.096 0.000 2.092 122 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 122 R C 2.158 178.320 176.300 -0.230 0.000 1.119 122 R CA 1.047 57.075 56.100 -0.120 0.000 0.970 122 R CB -0.091 30.156 30.300 -0.088 0.000 0.864 122 R HN 0.338 nan 8.270 nan 0.000 0.440 123 I N 1.008 121.313 120.570 -0.442 0.000 2.206 123 I HA -0.143 4.027 4.170 -0.000 0.000 0.239 123 I C 2.252 178.148 176.117 -0.368 0.000 1.078 123 I CA 1.315 62.316 61.300 -0.499 0.000 1.367 123 I CB -1.180 36.260 38.000 -0.935 0.000 1.078 123 I HN 0.158 nan 8.210 nan 0.000 0.413 124 E N 0.587 120.516 120.200 -0.453 0.000 2.047 124 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 124 E C 2.357 178.764 176.600 -0.322 0.000 0.987 124 E CA 1.358 57.489 56.400 -0.449 0.000 0.799 124 E CB -0.262 29.045 29.700 -0.655 0.000 0.752 124 E HN 0.435 nan 8.360 nan 0.000 0.449 125 F N 0.805 120.648 119.950 -0.178 0.000 2.187 125 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 125 F C 2.566 178.295 175.800 -0.117 0.000 1.091 125 F CA 0.511 58.421 58.000 -0.151 0.000 1.308 125 F CB -0.051 38.844 39.000 -0.175 0.000 1.030 125 F HN 0.027 nan 8.300 nan 0.000 0.487 126 A N 0.516 123.374 122.820 0.064 0.000 1.862 126 A HA -0.010 4.309 4.320 -0.000 0.000 0.211 126 A C 2.140 179.712 177.584 -0.020 0.000 1.220 126 A CA 0.608 52.652 52.037 0.012 0.000 0.616 126 A CB -0.546 18.450 19.000 -0.007 0.000 0.878 126 A HN 0.161 nan 8.150 nan 0.000 0.453 127 R N -0.337 120.127 120.500 -0.059 0.000 2.075 127 R HA 0.068 4.408 4.340 -0.000 0.000 0.232 127 R C 1.822 178.091 176.300 -0.052 0.000 1.126 127 R CA 1.357 57.420 56.100 -0.060 0.000 0.963 127 R CB -0.405 29.841 30.300 -0.090 0.000 0.858 127 R HN 0.442 nan 8.270 nan 0.000 0.435 128 L N -0.707 120.471 121.223 -0.074 0.000 2.446 128 L HA 0.193 4.533 4.340 -0.000 0.000 0.219 128 L C 1.048 177.907 176.870 -0.018 0.000 1.116 128 L CA 0.436 55.241 54.840 -0.057 0.000 0.844 128 L CB 0.014 42.013 42.059 -0.101 0.000 0.970 128 L HN 0.467 nan 8.230 nan 0.000 0.457 129 G N 1.317 110.117 108.800 0.000 0.000 2.198 129 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 129 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 129 G C 0.009 174.953 174.900 0.073 0.000 1.042 129 G CA -0.216 44.907 45.100 0.037 0.000 0.791 129 G HN 0.199 nan 8.290 nan 0.000 0.502 130 L N 0.967 122.245 121.223 0.092 0.000 2.360 130 L HA 0.344 4.684 4.340 -0.000 0.000 0.276 130 L C -1.548 175.494 176.870 0.286 0.000 1.121 130 L CA -1.836 53.098 54.840 0.157 0.000 0.845 130 L CB 0.786 42.845 42.059 0.001 0.000 1.143 130 L HN -0.068 nan 8.230 nan 0.000 0.452 131 P HA 0.009 nan 4.420 nan 0.000 0.264 131 P C -0.923 176.490 177.300 0.188 0.000 1.193 131 P CA -0.022 63.169 63.100 0.152 0.000 0.763 131 P CB 0.345 32.108 31.700 0.105 0.000 0.810 132 K N 5.212 125.536 120.400 -0.126 0.000 2.350 132 K HA 0.204 4.524 4.320 -0.000 0.000 0.279 132 K C -1.913 174.618 176.600 -0.115 0.000 1.027 132 K CA -1.422 54.634 56.287 -0.385 0.000 0.969 132 K CB -0.099 31.948 32.500 -0.754 0.000 0.954 132 K HN 0.424 nan 8.250 nan 0.000 0.474 133 P HA 0.016 nan 4.420 nan 0.000 0.275 133 P C -0.390 176.833 177.300 -0.128 0.000 1.228 133 P CA -0.161 62.926 63.100 -0.022 0.000 0.786 133 P CB 0.861 32.596 31.700 0.057 0.000 0.927 134 D N 0.901 121.233 120.400 -0.112 0.000 2.149 134 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 134 D C -0.006 176.070 176.300 -0.374 0.000 0.972 134 D CA 1.699 55.567 54.000 -0.220 0.000 0.835 134 D CB 0.154 40.898 40.800 -0.095 0.000 0.966 134 D HN 0.464 nan 8.370 nan 0.000 0.476 135 W N 0.461 121.701 121.300 -0.101 0.000 3.022 135 W HA 0.361 5.021 4.660 -0.000 0.000 0.335 135 W C -0.600 175.789 176.519 -0.217 0.000 1.133 135 W CA -0.727 56.547 57.345 -0.118 0.000 1.219 135 W CB 1.465 30.899 29.460 -0.044 0.000 1.409 135 W HN -0.395 nan 8.180 nan 0.000 0.507 136 Q N 2.169 121.889 119.800 -0.133 0.000 2.339 136 Q HA 0.491 4.831 4.340 -0.000 0.000 0.268 136 Q C -0.975 174.888 176.000 -0.228 0.000 1.027 136 Q CA -0.817 54.685 55.803 -0.502 0.000 0.759 136 Q CB 2.444 30.259 28.738 -1.537 0.000 1.244 136 Q HN 0.209 nan 8.270 nan 0.000 0.464 137 V N 3.944 123.833 119.914 -0.041 0.000 2.333 137 V HA 0.212 4.332 4.120 -0.000 0.000 0.274 137 V C -0.432 175.733 176.094 0.118 0.000 1.028 137 V CA -0.687 61.664 62.300 0.086 0.000 0.851 137 V CB 0.976 32.821 31.823 0.037 0.000 1.000 137 V HN 0.570 nan 8.190 nan 0.000 0.456 138 L N 6.738 128.116 121.223 0.258 0.000 2.278 138 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 138 L C -0.285 176.617 176.870 0.054 0.000 1.072 138 L CA -0.167 54.781 54.840 0.181 0.000 0.819 138 L CB 1.066 43.298 42.059 0.288 0.000 1.176 138 L HN 0.606 nan 8.230 nan 0.000 0.435 139 L N 6.357 127.569 121.223 -0.017 0.000 2.422 139 L HA 0.529 4.869 4.340 -0.000 0.000 0.256 139 L C 0.371 177.220 176.870 -0.035 0.000 1.202 139 L CA -0.144 54.685 54.840 -0.017 0.000 1.119 139 L CB -0.279 41.769 42.059 -0.018 0.000 1.383 139 L HN 0.782 nan 8.230 nan 0.000 0.411 140 A N 3.514 126.323 122.820 -0.018 0.000 2.477 140 A HA 0.502 4.821 4.320 -0.000 0.000 0.246 140 A C -0.377 177.201 177.584 -0.009 0.000 1.078 140 A CA 0.105 52.131 52.037 -0.019 0.000 0.770 140 A CB 0.585 19.584 19.000 -0.003 0.000 1.011 140 A HN 0.708 nan 8.150 nan 0.000 0.494 141 V N 3.139 123.050 119.914 -0.006 0.000 2.851 141 V HA 0.598 4.718 4.120 -0.000 0.000 0.307 141 V C 0.246 176.341 176.094 0.002 0.000 1.129 141 V CA 0.028 62.329 62.300 0.001 0.000 0.932 141 V CB 2.160 33.987 31.823 0.007 0.000 1.024 141 V HN 1.518 nan 8.190 nan 0.000 0.426 142 S N 5.382 121.083 115.700 0.000 0.000 2.584 142 S HA 0.524 4.994 4.470 -0.000 0.000 0.270 142 S C 1.427 176.026 174.600 -0.001 0.000 1.346 142 S CA 0.243 58.441 58.200 -0.003 0.000 1.018 142 S CB 1.525 64.723 63.200 -0.003 0.000 0.899 142 S HN 1.871 nan 8.310 nan 0.000 0.542 143 A N 0.862 123.678 122.820 -0.006 0.000 1.933 143 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 143 A C 2.152 179.736 177.584 -0.000 0.000 1.175 143 A CA 1.648 53.682 52.037 -0.006 0.000 0.628 143 A CB -1.178 17.813 19.000 -0.015 0.000 0.814 143 A HN 1.041 nan 8.150 nan 0.000 0.444 144 E N -0.511 119.688 120.200 -0.001 0.000 2.038 144 E HA -0.244 4.105 4.350 -0.000 0.000 0.195 144 E C 1.893 178.495 176.600 0.005 0.000 1.000 144 E CA 1.639 58.040 56.400 0.001 0.000 0.803 144 E CB -0.276 29.424 29.700 -0.000 0.000 0.750 144 E HN 0.393 nan 8.360 nan 0.000 0.448 145 L N 0.891 122.117 121.223 0.005 0.000 2.027 145 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 145 L C 2.493 179.370 176.870 0.012 0.000 1.074 145 L CA 2.047 56.891 54.840 0.008 0.000 0.745 145 L CB -0.751 41.312 42.059 0.006 0.000 0.898 145 L HN 0.285 nan 8.230 nan 0.000 0.433 146 A N -0.819 122.009 122.820 0.014 0.000 1.902 146 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 146 A C 2.346 179.944 177.584 0.024 0.000 1.181 146 A CA 1.630 53.681 52.037 0.023 0.000 0.623 146 A CB -1.492 17.523 19.000 0.026 0.000 0.818 146 A HN 0.489 nan 8.150 nan 0.000 0.443 147 G N -1.096 107.714 108.800 0.017 0.000 2.432 147 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 147 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 147 G C 1.476 176.386 174.900 0.017 0.000 1.135 147 G CA 1.916 47.027 45.100 0.017 0.000 0.767 147 G HN 0.736 nan 8.290 nan 0.000 0.550 148 E N 1.298 121.507 120.200 0.015 0.000 2.028 148 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 148 E C 1.827 178.437 176.600 0.017 0.000 0.988 148 E CA 1.293 57.702 56.400 0.014 0.000 0.799 148 E CB -0.428 29.278 29.700 0.011 0.000 0.755 148 E HN 0.765 nan 8.360 nan 0.000 0.447 163 D N -1.508 118.778 120.400 -0.189 0.000 2.478 163 D HA 0.120 4.760 4.640 -0.000 0.000 0.274 163 D C 1.056 177.262 176.300 -0.156 0.000 1.234 163 D CA -0.475 53.249 54.000 -0.459 0.000 1.069 163 D CB 0.361 40.758 40.800 -0.672 0.000 1.113 163 D HN -0.088 nan 8.370 nan 0.000 0.571 164 N N -1.571 117.053 118.700 -0.128 0.000 2.205 164 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 164 N C 1.497 177.160 175.510 0.254 0.000 1.015 164 N CA 1.117 54.206 53.050 0.065 0.000 0.862 164 N CB -0.674 37.872 38.487 0.098 0.000 0.986 164 N HN 0.379 nan 8.380 nan 0.000 0.429 165 Y N 0.860 121.166 120.300 0.011 0.000 2.206 165 Y HA 0.095 4.645 4.550 -0.000 0.000 0.292 165 Y C 2.397 178.342 175.900 0.075 0.000 1.123 165 Y CA 0.249 58.394 58.100 0.075 0.000 1.142 165 Y CB -0.959 37.568 38.460 0.110 0.000 1.006 165 Y HN 0.311 nan 8.280 nan 0.000 0.518 166 E N 0.075 120.407 120.200 0.220 0.000 2.097 166 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 166 E C 2.127 178.787 176.600 0.099 0.000 1.000 166 E CA 1.412 57.896 56.400 0.140 0.000 0.804 166 E CB -0.217 29.535 29.700 0.087 0.000 0.740 166 E HN 0.428 nan 8.360 nan 0.000 0.454 167 R N 0.667 121.214 120.500 0.079 0.000 2.235 167 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 167 R C 0.556 176.888 176.300 0.053 0.000 1.059 167 R CA 0.355 56.489 56.100 0.055 0.000 0.997 167 R CB 0.023 30.347 30.300 0.040 0.000 0.884 167 R HN 0.034 nan 8.270 nan 0.000 0.462 168 D N 0.537 120.977 120.400 0.067 0.000 2.422 168 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 168 D C 0.633 176.943 176.300 0.017 0.000 1.190 168 D CA -0.100 53.923 54.000 0.037 0.000 0.905 168 D CB 1.259 42.076 40.800 0.028 0.000 1.034 168 D HN 0.095 nan 8.370 nan 0.000 0.507 169 A N 3.706 126.533 122.820 0.012 0.000 1.902 169 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 169 A C 2.070 179.639 177.584 -0.025 0.000 1.181 169 A CA 2.040 54.078 52.037 0.001 0.000 0.623 169 A CB -0.680 18.323 19.000 0.005 0.000 0.818 169 A HN 0.590 nan 8.150 nan 0.000 0.443 170 E N -0.359 119.822 120.200 -0.030 0.000 2.110 170 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 170 E C 1.950 178.484 176.600 -0.110 0.000 0.988 170 E CA 1.556 57.923 56.400 -0.055 0.000 0.804 170 E CB -0.870 28.810 29.700 -0.033 0.000 0.745 170 E HN 0.608 nan 8.360 nan 0.000 0.458 171 L N 0.413 121.568 121.223 -0.114 0.000 2.017 171 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 171 L C 2.416 179.164 176.870 -0.204 0.000 1.073 171 L CA 2.271 56.999 54.840 -0.187 0.000 0.745 171 L CB -0.370 41.583 42.059 -0.176 0.000 0.894 171 L HN 0.264 nan 8.230 nan 0.000 0.432 172 Q N -0.318 119.412 119.800 -0.117 0.000 2.096 172 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 172 Q C 2.218 178.146 176.000 -0.119 0.000 0.982 172 Q CA 2.207 57.952 55.803 -0.098 0.000 0.850 172 Q CB -0.483 28.253 28.738 -0.004 0.000 0.901 172 Q HN 0.740 nan 8.270 nan 0.000 0.422 173 Q N 0.567 120.308 119.800 -0.098 0.000 2.020 173 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 173 Q C 2.101 178.021 176.000 -0.133 0.000 0.982 173 Q CA 1.295 57.044 55.803 -0.089 0.000 0.838 173 Q CB 0.061 28.757 28.738 -0.069 0.000 0.899 173 Q HN 0.262 nan 8.270 nan 0.000 0.423 174 R N -0.602 119.788 120.500 -0.183 0.000 2.120 174 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 174 R C 2.267 178.401 176.300 -0.276 0.000 1.123 174 R CA 1.649 57.611 56.100 -0.230 0.000 0.975 174 R CB -0.303 29.811 30.300 -0.310 0.000 0.866 174 R HN 0.324 nan 8.270 nan 0.000 0.446 175 T N -0.138 114.209 114.554 -0.344 0.000 2.821 175 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 175 T C 1.904 176.439 174.700 -0.275 0.000 1.046 175 T CA 1.406 63.210 62.100 -0.494 0.000 1.139 175 T CB -0.357 68.013 68.868 -0.829 0.000 0.871 175 T HN 0.517 nan 8.240 nan 0.000 0.454 176 G N 1.128 109.861 108.800 -0.112 0.000 2.418 176 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 176 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 176 G C 1.817 176.712 174.900 -0.008 0.000 1.158 176 G CA 0.863 45.983 45.100 0.032 0.000 0.771 176 G HN 0.570 nan 8.290 nan 0.000 0.545 177 A N 0.106 122.876 122.820 -0.083 0.000 1.933 177 A HA 0.099 4.418 4.320 -0.000 0.000 0.218 177 A C 2.585 180.098 177.584 -0.118 0.000 1.175 177 A CA 1.789 53.772 52.037 -0.090 0.000 0.628 177 A CB -0.521 18.417 19.000 -0.103 0.000 0.814 177 A HN 0.257 nan 8.150 nan 0.000 0.444 178 V N -1.644 118.161 119.914 -0.183 0.000 2.358 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 178 V C 2.277 178.239 176.094 -0.221 0.000 1.047 178 V CA 1.726 63.883 62.300 -0.237 0.000 1.035 178 V CB -1.090 30.528 31.823 -0.342 0.000 0.658 178 V HN 0.677 nan 8.190 nan 0.000 0.452 179 Y N 0.560 120.721 120.300 -0.231 0.000 2.128 179 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 179 Y C 2.609 178.329 175.900 -0.300 0.000 1.154 179 Y CA 1.278 59.239 58.100 -0.231 0.000 1.149 179 Y CB -0.351 38.047 38.460 -0.104 0.000 0.976 179 Y HN 0.239 nan 8.280 nan 0.000 0.505 180 A N 0.029 122.832 122.820 -0.029 0.000 1.940 180 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 180 A C 1.989 179.475 177.584 -0.163 0.000 1.176 180 A CA 2.045 54.026 52.037 -0.092 0.000 0.631 180 A CB -0.725 18.243 19.000 -0.052 0.000 0.814 180 A HN 0.411 nan 8.150 nan 0.000 0.446 181 E N -0.454 119.647 120.200 -0.165 0.000 2.158 181 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 181 E C 2.045 178.505 176.600 -0.234 0.000 0.982 181 E CA 0.780 57.082 56.400 -0.163 0.000 0.823 181 E CB -0.531 29.094 29.700 -0.125 0.000 0.766 181 E HN 0.707 nan 8.360 nan 0.000 0.468 182 L N 0.200 121.217 121.223 -0.343 0.000 2.046 182 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 182 L C 2.796 179.178 176.870 -0.814 0.000 1.077 182 L CA 1.429 56.011 54.840 -0.430 0.000 0.747 182 L CB -0.627 41.136 42.059 -0.493 0.000 0.896 182 L HN 0.298 nan 8.230 nan 0.000 0.432 183 A N 0.007 122.133 122.820 -1.158 0.000 1.877 183 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 183 A C 2.519 179.855 177.584 -0.412 0.000 1.186 183 A CA 1.703 53.022 52.037 -1.197 0.000 0.620 183 A CB -0.768 17.903 19.000 -0.550 0.000 0.822 183 A HN 0.394 nan 8.150 nan 0.000 0.443 184 A N -0.758 121.919 122.820 -0.240 0.000 1.972 184 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 184 A C 1.975 179.530 177.584 -0.048 0.000 1.169 184 A CA 1.564 53.548 52.037 -0.088 0.000 0.635 184 A CB -0.455 18.504 19.000 -0.068 0.000 0.810 184 A HN 0.678 nan 8.150 nan 0.000 0.446 185 Q N -1.353 118.406 119.800 -0.068 0.000 2.360 185 Q HA 0.277 4.617 4.340 -0.000 0.000 0.202 185 Q C 0.879 176.928 176.000 0.082 0.000 0.915 185 Q CA 0.204 56.017 55.803 0.017 0.000 0.943 185 Q CB 0.151 28.913 28.738 0.040 0.000 1.064 185 Q HN 0.800 nan 8.270 nan 0.000 0.511 186 G N 1.692 110.542 108.800 0.083 0.000 2.295 186 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 186 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 186 G C -0.514 174.605 174.900 0.365 0.000 1.055 186 G CA -0.019 45.237 45.100 0.260 0.000 0.922 186 G HN 0.544 nan 8.290 nan 0.000 0.503 187 W N 0.205 121.649 121.300 0.239 0.000 2.397 187 W HA 0.405 5.065 4.660 -0.000 0.000 0.327 187 W C 1.290 178.093 176.519 0.472 0.000 1.421 187 W CA 1.080 58.612 57.345 0.312 0.000 1.288 187 W CB 0.214 29.826 29.460 0.252 0.000 1.312 187 W HN 1.389 nan 8.180 nan 0.000 0.559 188 G N 3.472 112.081 108.800 -0.318 0.000 2.175 188 G HA2 0.080 4.040 3.960 -0.000 0.000 0.265 188 G HA3 0.080 4.040 3.960 -0.000 0.000 0.265 188 G C 0.491 175.271 174.900 -0.201 0.000 0.979 188 G CA 0.374 45.224 45.100 -0.416 0.000 0.663 188 G HN 1.896 nan 8.290 nan 0.000 0.533 189 G N -1.761 107.030 108.800 -0.014 0.000 2.325 189 G HA2 0.380 4.339 3.960 -0.000 0.000 0.285 189 G HA3 0.380 4.339 3.960 -0.000 0.000 0.285 189 G C -0.426 174.515 174.900 0.068 0.000 1.303 189 G CA -0.212 44.844 45.100 -0.073 0.000 0.970 189 G HN 0.754 nan 8.290 nan 0.000 0.490 190 R N -0.867 119.551 120.500 -0.135 0.000 2.491 190 R HA 0.466 4.806 4.340 -0.000 0.000 0.283 190 R C -0.842 175.553 176.300 0.159 0.000 1.072 190 R CA 0.227 56.277 56.100 -0.083 0.000 1.048 190 R CB 0.676 30.565 30.300 -0.686 0.000 0.983 190 R HN 0.465 nan 8.270 nan 0.000 0.450 191 W N 2.291 123.731 121.300 0.232 0.000 2.799 191 W HA 0.541 5.201 4.660 -0.000 0.000 0.349 191 W C -0.654 176.090 176.519 0.376 0.000 1.100 191 W CA -0.496 57.044 57.345 0.326 0.000 1.174 191 W CB 1.165 30.762 29.460 0.228 0.000 1.427 191 W HN 0.192 nan 8.180 nan 0.000 0.547 192 L N 2.139 123.684 121.223 0.537 0.000 2.431 192 L HA 0.615 4.954 4.340 -0.000 0.000 0.266 192 L C -1.003 176.018 176.870 0.251 0.000 0.978 192 L CA -1.239 53.779 54.840 0.297 0.000 0.822 192 L CB 1.984 44.094 42.059 0.086 0.000 1.310 192 L HN 0.022 nan 8.230 nan 0.000 0.409 193 V N 3.660 123.676 119.914 0.170 0.000 2.435 193 V HA 0.636 4.756 4.120 -0.000 0.000 0.290 193 V C -0.140 175.991 176.094 0.061 0.000 1.030 193 V CA -0.575 61.798 62.300 0.123 0.000 0.881 193 V CB 1.927 33.806 31.823 0.092 0.000 0.983 193 V HN 0.531 nan 8.190 nan 0.000 0.445 194 V N 1.934 121.872 119.914 0.040 0.000 3.159 194 V HA 1.068 5.188 4.120 -0.000 0.000 0.308 194 V C 0.076 176.172 176.094 0.003 0.000 1.190 194 V CA -0.316 61.990 62.300 0.010 0.000 1.037 194 V CB 1.817 33.634 31.823 -0.009 0.000 1.060 194 V HN 0.921 nan 8.190 nan 0.000 0.437 195 G N -0.372 108.424 108.800 -0.006 0.000 2.552 195 G HA2 0.642 4.602 3.960 -0.000 0.000 0.324 195 G HA3 0.642 4.602 3.960 -0.000 0.000 0.324 195 G C 0.770 175.663 174.900 -0.011 0.000 1.217 195 G CA -0.373 44.723 45.100 -0.006 0.000 0.989 195 G HN 1.654 nan 8.290 nan 0.000 0.490 196 A N -1.078 121.737 122.820 -0.009 0.000 2.125 196 A HA 0.046 4.365 4.320 -0.000 0.000 0.219 196 A C 1.889 179.464 177.584 -0.014 0.000 1.156 196 A CA 1.929 53.960 52.037 -0.010 0.000 0.671 196 A CB -0.515 18.482 19.000 -0.005 0.000 0.794 196 A HN 0.853 nan 8.150 nan 0.000 0.459 197 D N -2.183 118.208 120.400 -0.015 0.000 2.349 197 D HA 0.209 4.849 4.640 -0.000 0.000 0.214 197 D C 0.600 176.884 176.300 -0.026 0.000 1.063 197 D CA 0.315 54.304 54.000 -0.019 0.000 0.847 197 D CB -0.883 39.908 40.800 -0.015 0.000 0.933 197 D HN 0.279 nan 8.370 nan 0.000 0.513 198 V N 1.260 121.156 119.914 -0.030 0.000 2.843 198 V HA 0.039 4.159 4.120 -0.000 0.000 0.305 198 V C -0.044 176.018 176.094 -0.053 0.000 1.120 198 V CA 0.428 62.703 62.300 -0.042 0.000 1.254 198 V CB 0.759 32.553 31.823 -0.048 0.000 0.901 198 V HN 0.404 nan 8.190 nan 0.000 0.503 199 D N 7.117 127.481 120.400 -0.061 0.000 2.325 199 D HA 0.331 4.971 4.640 -0.000 0.000 0.251 199 D C -1.555 174.686 176.300 -0.099 0.000 1.196 199 D CA -1.546 52.412 54.000 -0.069 0.000 0.866 199 D CB 1.718 42.481 40.800 -0.063 0.000 1.101 199 D HN 0.364 nan 8.370 nan 0.000 0.476 200 P HA -0.108 nan 4.420 nan 0.000 0.215 200 P C 1.357 178.537 177.300 -0.199 0.000 1.157 200 P CA 1.378 64.388 63.100 -0.150 0.000 0.874 200 P CB 0.112 31.740 31.700 -0.120 0.000 0.790 201 G N -0.647 108.062 108.800 -0.152 0.000 2.446 201 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 201 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 201 G C 1.784 176.587 174.900 -0.160 0.000 1.168 201 G CA 0.646 45.654 45.100 -0.153 0.000 0.771 201 G HN 0.117 nan 8.290 nan 0.000 0.551 202 R N -0.491 119.930 120.500 -0.131 0.000 2.075 202 R HA 0.087 4.427 4.340 -0.000 0.000 0.232 202 R C 2.550 178.753 176.300 -0.161 0.000 1.126 202 R CA 1.080 57.108 56.100 -0.120 0.000 0.963 202 R CB -1.273 28.974 30.300 -0.088 0.000 0.858 202 R HN 0.412 nan 8.270 nan 0.000 0.435 203 L N 1.012 122.123 121.223 -0.188 0.000 1.989 203 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 203 L C 2.437 179.112 176.870 -0.325 0.000 1.071 203 L CA 2.297 56.999 54.840 -0.231 0.000 0.749 203 L CB -1.201 40.732 42.059 -0.211 0.000 0.890 203 L HN 0.273 nan 8.230 nan 0.000 0.431 204 A N -0.504 122.042 122.820 -0.456 0.000 1.908 204 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 204 A C 2.448 179.826 177.584 -0.345 0.000 1.181 204 A CA 2.150 53.724 52.037 -0.771 0.000 0.627 204 A CB -1.244 17.167 19.000 -0.981 0.000 0.818 204 A HN 0.627 nan 8.150 nan 0.000 0.445 205 A N -1.120 121.568 122.820 -0.220 0.000 1.898 205 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 205 A C 2.295 179.827 177.584 -0.086 0.000 1.181 205 A CA 2.231 54.207 52.037 -0.102 0.000 0.620 205 A CB -1.216 17.734 19.000 -0.084 0.000 0.819 205 A HN 0.444 nan 8.150 nan 0.000 0.442 206 T N 0.520 114.984 114.554 -0.150 0.000 2.746 206 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 206 T C 1.756 176.294 174.700 -0.270 0.000 1.039 206 T CA 1.518 63.509 62.100 -0.182 0.000 1.142 206 T CB -0.330 68.393 68.868 -0.243 0.000 0.866 206 T HN 0.381 nan 8.240 nan 0.000 0.444 207 L N 0.705 121.731 121.223 -0.328 0.000 2.179 207 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 207 L C 3.088 179.999 176.870 0.068 0.000 1.096 207 L CA 0.651 55.252 54.840 -0.400 0.000 0.779 207 L CB -0.838 41.066 42.059 -0.259 0.000 0.922 207 L HN 0.202 nan 8.230 nan 0.000 0.443 208 A N 0.218 123.145 122.820 0.178 0.000 1.923 208 A HA -0.088 4.232 4.320 -0.000 0.000 0.222 208 A C -0.190 177.505 177.584 0.184 0.000 1.258 208 A CA 2.520 54.693 52.037 0.226 0.000 0.670 208 A CB -1.822 17.279 19.000 0.168 0.000 0.834 208 A HN 0.371 nan 8.150 nan 0.000 0.470 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 nan 63.100 nan 0.000 0.800 209 P CB 0.000 nan 31.700 nan 0.000 0.726