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 2dxb_1_C DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLXS XYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPV 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.613 176.600 0.022 0.000 1.382 23 E CA 0.000 56.409 56.400 0.015 0.000 0.976 23 E CB 0.000 29.709 29.700 0.014 0.000 0.812 24 V N -0.716 119.210 119.914 0.021 0.000 2.769 24 V HA 0.812 4.932 4.120 0.000 0.000 0.312 24 V C 0.297 176.410 176.094 0.033 0.000 1.058 24 V CA -0.603 61.716 62.300 0.032 0.000 0.952 24 V CB 1.580 33.419 31.823 0.027 0.000 1.019 24 V HN 0.769 nan 8.190 nan 0.000 0.445 25 S N 1.104 116.840 115.700 0.060 0.000 2.655 25 S HA 0.293 4.763 4.470 0.000 0.000 0.265 25 S C 0.551 175.153 174.600 0.004 0.000 1.240 25 S CA -0.126 58.109 58.200 0.059 0.000 0.986 25 S CB 1.034 64.341 63.200 0.177 0.000 0.985 25 S HN 0.797 nan 8.310 nan 0.000 0.562 26 D N 0.087 120.416 120.400 -0.119 0.000 2.219 26 D HA -0.034 4.606 4.640 0.000 0.000 0.205 26 D C 1.413 177.605 176.300 -0.181 0.000 0.970 26 D CA 1.120 54.998 54.000 -0.204 0.000 0.851 26 D CB -0.249 40.341 40.800 -0.351 0.000 0.943 26 D HN 0.555 nan 8.370 nan 0.000 0.488 27 F N 1.763 121.720 119.950 0.013 0.000 2.146 27 F HA -0.054 4.473 4.527 0.000 0.000 0.298 27 F C 2.467 178.277 175.800 0.017 0.000 1.096 27 F CA 0.798 58.808 58.000 0.016 0.000 1.275 27 F CB -0.504 38.506 39.000 0.017 0.000 1.008 27 F HN -0.084 nan 8.300 nan 0.000 0.480 28 E N 0.013 120.334 120.200 0.203 0.000 2.106 28 E HA -0.166 4.184 4.350 0.000 0.000 0.192 28 E C 2.319 178.962 176.600 0.071 0.000 0.984 28 E CA 0.881 57.352 56.400 0.119 0.000 0.806 28 E CB -0.119 29.637 29.700 0.094 0.000 0.750 28 E HN 0.257 nan 8.360 nan 0.000 0.458 29 I N 0.932 121.528 120.570 0.044 0.000 2.142 29 I HA -0.219 3.951 4.170 0.000 0.000 0.240 29 I C 2.463 178.592 176.117 0.020 0.000 1.078 29 I CA 0.948 62.258 61.300 0.018 0.000 1.343 29 I CB -0.737 37.259 38.000 -0.008 0.000 1.046 29 I HN 0.200 nan 8.210 nan 0.000 0.405 30 L N 1.028 122.266 121.223 0.026 0.000 2.083 30 L HA -0.172 4.168 4.340 0.000 0.000 0.209 30 L C 2.509 179.412 176.870 0.054 0.000 1.083 30 L CA 1.820 56.680 54.840 0.033 0.000 0.752 30 L CB -0.838 41.242 42.059 0.035 0.000 0.899 30 L HN 0.207 nan 8.230 nan 0.000 0.433 31 E N -0.490 119.758 120.200 0.080 0.000 2.051 31 E HA -0.236 4.114 4.350 0.000 0.000 0.192 31 E C 2.057 178.685 176.600 0.047 0.000 0.991 31 E CA 1.526 57.974 56.400 0.079 0.000 0.799 31 E CB -0.118 29.639 29.700 0.095 0.000 0.748 31 E HN 0.425 nan 8.360 nan 0.000 0.449 32 M N 0.244 119.864 119.600 0.033 0.000 2.117 32 M HA -0.132 4.348 4.480 0.000 0.000 0.262 32 M C 2.414 178.713 176.300 -0.002 0.000 1.065 32 M CA 1.415 56.721 55.300 0.010 0.000 1.114 32 M CB -1.205 31.401 32.600 0.009 0.000 1.361 32 M HN 0.136 nan 8.290 nan 0.000 0.408 33 A N -0.098 122.724 122.820 0.004 0.000 1.883 33 A HA -0.114 4.206 4.320 0.000 0.000 0.217 33 A C 2.388 179.966 177.584 -0.010 0.000 1.186 33 A CA 2.004 54.038 52.037 -0.006 0.000 0.624 33 A CB -1.046 17.953 19.000 -0.002 0.000 0.822 33 A HN 0.304 nan 8.150 nan 0.000 0.444 34 V N -0.016 119.903 119.914 0.009 0.000 2.295 34 V HA -0.263 3.857 4.120 0.000 0.000 0.246 34 V C 2.677 178.770 176.094 -0.002 0.000 1.049 34 V CA 2.411 64.720 62.300 0.015 0.000 1.024 34 V CB -0.842 31.012 31.823 0.051 0.000 0.648 34 V HN 0.704 nan 8.190 nan 0.000 0.447 35 R N 0.116 120.621 120.500 0.009 0.000 2.073 35 R HA -0.189 4.151 4.340 0.000 0.000 0.234 35 R C 2.292 178.526 176.300 -0.110 0.000 1.134 35 R CA 2.007 58.099 56.100 -0.014 0.000 0.952 35 R CB -0.284 29.984 30.300 -0.052 0.000 0.850 35 R HN 0.591 nan 8.270 nan 0.000 0.433 36 E N 0.195 120.346 120.200 -0.081 0.000 2.077 36 E HA -0.187 4.163 4.350 0.000 0.000 0.193 36 E C 2.059 178.591 176.600 -0.113 0.000 0.989 36 E CA 1.369 57.716 56.400 -0.089 0.000 0.800 36 E CB -0.041 29.626 29.700 -0.055 0.000 0.746 36 E HN 0.373 nan 8.360 nan 0.000 0.452 37 L N 0.309 121.473 121.223 -0.098 0.000 2.027 37 L HA -0.177 4.163 4.340 0.000 0.000 0.206 37 L C 2.584 179.357 176.870 -0.162 0.000 1.074 37 L CA 0.992 55.772 54.840 -0.100 0.000 0.745 37 L CB -0.435 41.584 42.059 -0.065 0.000 0.898 37 L HN 0.153 nan 8.230 nan 0.000 0.433 38 A N 0.272 122.952 122.820 -0.233 0.000 1.908 38 A HA -0.200 4.120 4.320 0.000 0.000 0.218 38 A C 2.184 179.444 177.584 -0.540 0.000 1.181 38 A CA 1.633 53.426 52.037 -0.407 0.000 0.627 38 A CB -0.659 17.987 19.000 -0.591 0.000 0.818 38 A HN 0.373 nan 8.150 nan 0.000 0.445 39 I N -0.792 119.466 120.570 -0.521 0.000 2.202 39 I HA -0.231 3.939 4.170 0.000 0.000 0.242 39 I C 2.491 178.485 176.117 -0.205 0.000 1.091 39 I CA 1.497 62.570 61.300 -0.378 0.000 1.368 39 I CB -0.497 37.360 38.000 -0.238 0.000 1.058 39 I HN 0.409 nan 8.210 nan 0.000 0.410 40 E N 0.873 120.977 120.200 -0.159 0.000 2.085 40 E HA -0.213 4.137 4.350 0.000 0.000 0.194 40 E C 1.689 178.233 176.600 -0.093 0.000 0.994 40 E CA 1.016 57.355 56.400 -0.101 0.000 0.801 40 E CB 0.077 29.728 29.700 -0.081 0.000 0.743 40 E HN 0.256 nan 8.360 nan 0.000 0.453 41 K N -0.520 119.811 120.400 -0.114 0.000 2.487 41 K HA 0.047 4.367 4.320 0.000 0.000 0.192 41 K C 0.937 177.486 176.600 -0.086 0.000 1.027 41 K CA 0.725 56.960 56.287 -0.088 0.000 1.054 41 K CB 0.505 32.954 32.500 -0.085 0.000 0.824 41 K HN 0.287 nan 8.250 nan 0.000 0.510 42 G N 1.846 110.580 108.800 -0.110 0.000 2.198 42 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 42 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 42 G C 0.762 175.620 174.900 -0.070 0.000 1.025 42 G CA 0.403 45.456 45.100 -0.079 0.000 0.769 42 G HN 0.322 nan 8.290 nan 0.000 0.507 43 L N -1.714 119.425 121.223 -0.139 0.000 2.072 43 L HA 0.308 4.648 4.340 0.000 0.000 0.205 43 L C 1.390 178.298 176.870 0.062 0.000 1.079 43 L CA 1.532 56.333 54.840 -0.064 0.000 0.752 43 L CB -0.297 41.700 42.059 -0.104 0.000 0.906 43 L HN 0.607 nan 8.230 nan 0.000 0.436 44 F N -2.756 117.205 119.950 0.019 0.000 2.686 44 F HA 0.571 5.099 4.527 0.000 0.000 0.311 44 F C -0.283 175.539 175.800 0.036 0.000 1.128 44 F CA -1.657 56.362 58.000 0.033 0.000 0.946 44 F CB 0.665 39.688 39.000 0.038 0.000 1.336 44 F HN -0.185 nan 8.300 nan 0.000 0.457 45 S N 0.839 116.772 115.700 0.388 0.000 2.713 45 S HA 0.733 5.203 4.470 0.000 0.000 0.283 45 S C 0.875 175.685 174.600 0.350 0.000 1.161 45 S CA -0.250 58.097 58.200 0.244 0.000 0.999 45 S CB 1.341 64.633 63.200 0.154 0.000 1.039 45 S HN 1.446 nan 8.310 nan 0.000 0.548 46 A N 0.185 123.127 122.820 0.203 0.000 1.969 46 A HA -0.055 4.265 4.320 0.000 0.000 0.218 46 A C 2.088 179.793 177.584 0.202 0.000 1.169 46 A CA 1.541 53.697 52.037 0.199 0.000 0.635 46 A CB -1.062 17.999 19.000 0.102 0.000 0.810 46 A HN 0.986 nan 8.150 nan 0.000 0.445 47 E N -0.007 120.286 120.200 0.155 0.000 2.047 47 E HA -0.236 4.114 4.350 0.000 0.000 0.191 47 E C 1.202 177.884 176.600 0.137 0.000 0.987 47 E CA 1.346 57.818 56.400 0.120 0.000 0.799 47 E CB -0.178 29.574 29.700 0.087 0.000 0.752 47 E HN 0.519 nan 8.360 nan 0.000 0.449 48 D N -0.040 120.462 120.400 0.170 0.000 2.116 48 D HA -0.216 4.425 4.640 0.000 0.000 0.193 48 D C 1.878 178.250 176.300 0.119 0.000 0.998 48 D CA 1.082 55.169 54.000 0.145 0.000 0.836 48 D CB -0.585 40.316 40.800 0.168 0.000 0.951 48 D HN 0.362 nan 8.370 nan 0.000 0.449 49 H N 1.009 120.108 119.070 0.049 0.000 2.353 49 H HA 0.003 4.559 4.556 0.000 0.000 0.300 49 H C 2.119 177.492 175.328 0.074 0.000 1.090 49 H CA 1.276 57.323 56.048 -0.003 0.000 1.327 49 H CB 0.306 30.116 29.762 0.080 0.000 1.383 49 H HN 0.076 nan 8.280 nan 0.000 0.508 50 R N -0.171 120.429 120.500 0.166 0.000 2.092 50 R HA -0.074 4.266 4.340 0.000 0.000 0.231 50 R C 2.561 178.883 176.300 0.036 0.000 1.119 50 R CA 1.088 57.243 56.100 0.091 0.000 0.970 50 R CB -0.149 30.204 30.300 0.089 0.000 0.864 50 R HN 0.129 nan 8.270 nan 0.000 0.440 51 V N 0.345 120.287 119.914 0.048 0.000 2.332 51 V HA -0.273 3.847 4.120 0.000 0.000 0.248 51 V C 2.008 178.087 176.094 -0.025 0.000 1.055 51 V CA 1.513 63.818 62.300 0.008 0.000 1.038 51 V CB -0.533 31.299 31.823 0.016 0.000 0.651 51 V HN 0.534 nan 8.190 nan 0.000 0.450 52 W N 1.062 122.294 121.300 -0.113 0.000 2.381 52 W HA -0.137 4.523 4.660 0.000 0.000 0.301 52 W C 2.430 178.904 176.519 -0.075 0.000 1.205 52 W CA 1.786 59.066 57.345 -0.108 0.000 1.285 52 W CB -0.167 29.159 29.460 -0.224 0.000 1.133 52 W HN 0.258 nan 8.180 nan 0.000 0.521 53 K N -0.146 120.264 120.400 0.015 0.000 2.097 53 K HA -0.189 4.131 4.320 0.000 0.000 0.206 53 K C 1.472 178.046 176.600 -0.044 0.000 1.049 53 K CA 1.751 58.025 56.287 -0.022 0.000 0.933 53 K CB -0.359 32.116 32.500 -0.041 0.000 0.717 53 K HN -0.043 nan 8.250 nan 0.000 0.442 54 D N 0.040 120.410 120.400 -0.049 0.000 2.117 54 D HA -0.176 4.464 4.640 0.000 0.000 0.197 54 D C 1.764 178.034 176.300 -0.050 0.000 0.987 54 D CA 1.023 55.001 54.000 -0.036 0.000 0.829 54 D CB -0.264 40.514 40.800 -0.035 0.000 0.961 54 D HN 0.168 nan 8.370 nan 0.000 0.460 55 Y N 2.019 122.145 120.300 -0.289 0.000 2.097 55 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 55 Y C 2.241 177.940 175.900 -0.336 0.000 1.152 55 Y CA 1.093 58.952 58.100 -0.403 0.000 1.136 55 Y CB -0.638 37.378 38.460 -0.740 0.000 0.975 55 Y HN -0.215 nan 8.280 nan 0.000 0.498 56 V N 0.333 119.951 119.914 -0.493 0.000 2.324 56 V HA -0.362 3.758 4.120 0.000 0.000 0.250 56 V C 2.283 178.204 176.094 -0.288 0.000 1.060 56 V CA 2.468 64.513 62.300 -0.424 0.000 1.042 56 V CB -1.084 30.652 31.823 -0.144 0.000 0.650 56 V HN 0.569 nan 8.190 nan 0.000 0.450 57 H N 0.941 119.861 119.070 -0.249 0.000 2.456 57 H HA -0.136 4.420 4.556 0.000 0.000 0.296 57 H C 2.315 177.526 175.328 -0.196 0.000 1.079 57 H CA 1.942 57.883 56.048 -0.179 0.000 1.322 57 H CB -0.083 29.606 29.762 -0.123 0.000 1.388 57 H HN 0.617 nan 8.280 nan 0.000 0.538 58 T N -1.914 112.475 114.554 -0.274 0.000 3.067 58 T HA 0.093 4.443 4.350 0.000 0.000 0.261 58 T C 0.866 175.365 174.700 -0.336 0.000 1.110 58 T CA -0.125 61.802 62.100 -0.287 0.000 1.113 58 T CB -0.264 68.478 68.868 -0.210 0.000 0.917 58 T HN 0.115 nan 8.240 nan 0.000 0.499 59 L N 1.720 122.692 121.223 -0.418 0.000 2.426 59 L HA 0.604 4.944 4.340 0.000 0.000 0.271 59 L C 0.952 177.666 176.870 -0.260 0.000 1.169 59 L CA -0.056 54.558 54.840 -0.377 0.000 0.836 59 L CB 0.417 42.208 42.059 -0.447 0.000 1.112 59 L HN 0.469 nan 8.230 nan 0.000 0.465 60 G N 2.057 110.737 108.800 -0.201 0.000 2.550 60 G HA2 0.391 4.351 3.960 0.000 0.000 0.293 60 G HA3 0.391 4.351 3.960 0.000 0.000 0.293 60 G C -2.705 172.131 174.900 -0.106 0.000 1.402 60 G CA -0.393 44.622 45.100 -0.142 0.000 0.784 60 G HN 0.347 nan 8.290 nan 0.000 0.482 61 P HA 0.077 nan 4.420 nan 0.000 0.240 61 P C 1.927 179.195 177.300 -0.053 0.000 1.190 61 P CA -0.030 63.037 63.100 -0.055 0.000 0.781 61 P CB 0.652 32.335 31.700 -0.028 0.000 0.931 62 L N 0.459 121.648 121.223 -0.057 0.000 2.021 62 L HA -0.134 4.206 4.340 0.000 0.000 0.215 62 L C -0.518 176.325 176.870 -0.046 0.000 1.074 62 L CA 2.722 57.533 54.840 -0.048 0.000 0.760 62 L CB -1.897 40.130 42.059 -0.053 0.000 0.889 62 L HN 0.049 nan 8.230 nan 0.000 0.433 63 P HA -0.163 nan 4.420 nan 0.000 0.215 63 P C 1.387 178.677 177.300 -0.017 0.000 1.153 63 P CA 1.857 64.938 63.100 -0.032 0.000 0.853 63 P CB -0.055 31.621 31.700 -0.040 0.000 0.788 64 A N -0.097 122.706 122.820 -0.027 0.000 1.898 64 A HA -0.087 4.233 4.320 0.000 0.000 0.216 64 A C 2.319 179.865 177.584 -0.064 0.000 1.181 64 A CA 2.013 54.032 52.037 -0.030 0.000 0.620 64 A CB -1.604 17.369 19.000 -0.045 0.000 0.819 64 A HN 0.184 nan 8.150 nan 0.000 0.442 65 A N 0.002 122.782 122.820 -0.066 0.000 1.902 65 A HA -0.169 4.151 4.320 0.000 0.000 0.217 65 A C 2.242 179.764 177.584 -0.105 0.000 1.181 65 A CA 1.439 53.421 52.037 -0.091 0.000 0.623 65 A CB -0.473 18.498 19.000 -0.049 0.000 0.818 65 A HN 0.500 nan 8.150 nan 0.000 0.443 66 R N -0.653 119.812 120.500 -0.059 0.000 2.081 66 R HA -0.099 4.241 4.340 0.000 0.000 0.235 66 R C 2.232 178.512 176.300 -0.034 0.000 1.131 66 R CA 1.379 57.453 56.100 -0.043 0.000 0.960 66 R CB -1.058 29.225 30.300 -0.028 0.000 0.856 66 R HN 0.619 nan 8.270 nan 0.000 0.436 67 L N 1.163 122.386 121.223 -0.001 0.000 2.042 67 L HA -0.173 4.167 4.340 0.000 0.000 0.210 67 L C 2.211 179.088 176.870 0.012 0.000 1.076 67 L CA 1.288 56.188 54.840 0.099 0.000 0.749 67 L CB -0.132 41.978 42.059 0.085 0.000 0.893 67 L HN -0.097 nan 8.230 nan 0.000 0.432 68 V N 0.129 119.927 119.914 -0.193 0.000 2.358 68 V HA -0.238 3.882 4.120 0.000 0.000 0.246 68 V C 2.827 178.528 176.094 -0.655 0.000 1.047 68 V CA 1.576 63.587 62.300 -0.483 0.000 1.035 68 V CB -0.971 30.463 31.823 -0.648 0.000 0.658 68 V HN 0.609 nan 8.190 nan 0.000 0.452 69 A N -0.159 122.410 122.820 -0.417 0.000 1.902 69 A HA -0.246 4.074 4.320 0.000 0.000 0.217 69 A C 2.292 179.895 177.584 0.033 0.000 1.181 69 A CA 1.997 53.940 52.037 -0.158 0.000 0.623 69 A CB -0.444 18.549 19.000 -0.011 0.000 0.818 69 A HN 0.533 nan 8.150 nan 0.000 0.443 70 K N -0.392 120.027 120.400 0.032 0.000 2.097 70 K HA -0.074 4.246 4.320 0.000 0.000 0.206 70 K C 2.277 179.030 176.600 0.254 0.000 1.049 70 K CA 1.117 57.455 56.287 0.084 0.000 0.933 70 K CB -0.314 32.140 32.500 -0.078 0.000 0.717 70 K HN 0.454 nan 8.250 nan 0.000 0.442 71 A N 0.744 123.729 122.820 0.275 0.000 1.930 71 A HA -0.151 4.169 4.320 0.000 0.000 0.217 71 A C 1.616 179.357 177.584 0.262 0.000 1.175 71 A CA 0.954 53.130 52.037 0.230 0.000 0.627 71 A CB -0.647 18.357 19.000 0.006 0.000 0.815 71 A HN 0.370 nan 8.150 nan 0.000 0.443 72 W N -0.108 121.249 121.300 0.095 0.000 2.402 72 W HA 0.022 4.682 4.660 0.000 0.000 0.286 72 W C 1.761 178.315 176.519 0.058 0.000 1.221 72 W CA 0.670 58.049 57.345 0.058 0.000 1.257 72 W CB -0.815 28.672 29.460 0.045 0.000 1.120 72 W HN 0.276 nan 8.180 nan 0.000 0.551 73 L N -1.044 120.358 121.223 0.298 0.000 2.416 73 L HA 0.095 4.435 4.340 0.000 0.000 0.216 73 L C 0.303 177.260 176.870 0.144 0.000 1.098 73 L CA 0.626 55.579 54.840 0.189 0.000 0.840 73 L CB -0.141 42.012 42.059 0.157 0.000 0.981 73 L HN -0.317 nan 8.230 nan 0.000 0.462 74 D N -0.323 120.179 120.400 0.169 0.000 2.440 74 D HA 0.206 4.846 4.640 0.000 0.000 0.252 74 D C -2.019 174.377 176.300 0.161 0.000 1.180 74 D CA -1.956 52.134 54.000 0.149 0.000 0.894 74 D CB 2.026 42.914 40.800 0.147 0.000 1.111 74 D HN -0.221 nan 8.370 nan 0.000 0.544 75 P HA -0.147 nan 4.420 nan 0.000 0.216 75 P C 1.087 178.436 177.300 0.082 0.000 1.153 75 P CA 0.997 64.151 63.100 0.090 0.000 0.858 75 P CB 0.542 32.281 31.700 0.065 0.000 0.789 76 E N -1.634 118.622 120.200 0.092 0.000 2.072 76 E HA -0.194 4.156 4.350 0.000 0.000 0.191 76 E C 2.008 178.677 176.600 0.114 0.000 0.985 76 E CA 1.152 57.603 56.400 0.085 0.000 0.801 76 E CB -1.125 28.624 29.700 0.082 0.000 0.750 76 E HN 0.375 nan 8.360 nan 0.000 0.452 77 Y N 2.009 122.320 120.300 0.018 0.000 2.242 77 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 77 Y C 2.312 178.217 175.900 0.008 0.000 1.137 77 Y CA 1.583 59.690 58.100 0.011 0.000 1.181 77 Y CB -0.026 38.440 38.460 0.011 0.000 0.989 77 Y HN -0.085 nan 8.280 nan 0.000 0.527 78 K N 0.494 120.875 120.400 -0.031 0.000 2.057 78 K HA -0.211 4.109 4.320 0.000 0.000 0.207 78 K C 2.044 178.569 176.600 -0.124 0.000 1.049 78 K CA 1.766 57.990 56.287 -0.106 0.000 0.931 78 K CB -0.103 32.413 32.500 0.026 0.000 0.714 78 K HN 0.285 nan 8.250 nan 0.000 0.440 79 K N 0.507 120.871 120.400 -0.058 0.000 2.103 79 K HA -0.173 4.147 4.320 0.000 0.000 0.207 79 K C 2.118 178.665 176.600 -0.089 0.000 1.048 79 K CA 1.236 57.493 56.287 -0.050 0.000 0.930 79 K CB -0.195 32.296 32.500 -0.014 0.000 0.716 79 K HN 0.101 nan 8.250 nan 0.000 0.444 80 L N 1.133 122.284 121.223 -0.120 0.000 2.046 80 L HA -0.197 4.143 4.340 0.000 0.000 0.208 80 L C 2.083 178.824 176.870 -0.215 0.000 1.077 80 L CA 1.702 56.461 54.840 -0.136 0.000 0.747 80 L CB -0.537 41.464 42.059 -0.096 0.000 0.896 80 L HN 0.201 nan 8.230 nan 0.000 0.432 81 C N -0.291 118.792 119.300 -0.362 0.000 2.413 81 C HA -0.172 4.288 4.460 0.000 0.000 0.276 81 C C 2.725 177.595 174.990 -0.199 0.000 1.236 81 C CA 1.063 59.878 59.018 -0.337 0.000 1.735 81 C CB -0.994 26.498 27.740 -0.413 0.000 2.031 81 C HN 0.583 nan 8.230 nan 0.000 0.474 82 I N 0.664 121.141 120.570 -0.154 0.000 2.286 82 I HA -0.167 4.003 4.170 0.000 0.000 0.248 82 I C 2.610 178.677 176.117 -0.082 0.000 1.115 82 I CA 1.651 62.892 61.300 -0.099 0.000 1.392 82 I CB -0.410 37.552 38.000 -0.063 0.000 1.065 82 I HN 0.340 nan 8.210 nan 0.000 0.418 83 E N 0.406 120.556 120.200 -0.084 0.000 2.216 83 E HA -0.095 4.255 4.350 0.000 0.000 0.192 83 E C 0.203 176.756 176.600 -0.079 0.000 0.973 83 E CA 0.735 57.095 56.400 -0.066 0.000 0.851 83 E CB 0.368 30.038 29.700 -0.050 0.000 0.804 83 E HN 0.175 nan 8.360 nan 0.000 0.477 84 D N -0.975 119.365 120.400 -0.100 0.000 2.472 84 D HA 0.219 4.859 4.640 0.000 0.000 0.248 84 D C 0.776 176.991 176.300 -0.141 0.000 1.271 84 D CA 0.235 54.170 54.000 -0.108 0.000 0.888 84 D CB 0.437 41.192 40.800 -0.075 0.000 1.337 84 D HN 0.136 nan 8.370 nan 0.000 0.526 85 G N 0.735 109.425 108.800 -0.183 0.000 2.450 85 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 85 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 85 G C 1.547 176.299 174.900 -0.245 0.000 1.130 85 G CA 1.075 46.040 45.100 -0.224 0.000 0.760 85 G HN 0.415 nan 8.290 nan 0.000 0.557 86 V N 0.675 120.424 119.914 -0.275 0.000 2.295 86 V HA -0.162 3.958 4.120 0.000 0.000 0.246 86 V C 2.673 178.730 176.094 -0.062 0.000 1.049 86 V CA 2.322 64.474 62.300 -0.246 0.000 1.024 86 V CB -0.344 31.366 31.823 -0.188 0.000 0.648 86 V HN 0.447 nan 8.190 nan 0.000 0.447 87 E N 0.722 120.895 120.200 -0.045 0.000 2.077 87 E HA -0.154 4.196 4.350 0.000 0.000 0.193 87 E C 2.116 178.749 176.600 0.055 0.000 0.989 87 E CA 1.643 58.050 56.400 0.012 0.000 0.800 87 E CB -0.526 29.175 29.700 0.001 0.000 0.746 87 E HN 0.501 nan 8.360 nan 0.000 0.452 88 A N -0.125 122.707 122.820 0.021 0.000 1.933 88 A HA -0.150 4.170 4.320 0.000 0.000 0.218 88 A C 2.410 180.106 177.584 0.188 0.000 1.175 88 A CA 1.801 53.894 52.037 0.093 0.000 0.628 88 A CB -0.963 17.930 19.000 -0.177 0.000 0.814 88 A HN 0.314 nan 8.150 nan 0.000 0.444 89 S N -0.374 115.398 115.700 0.119 0.000 2.419 89 S HA -0.193 4.277 4.470 0.000 0.000 0.235 89 S C 1.920 176.633 174.600 0.188 0.000 1.019 89 S CA 1.795 60.116 58.200 0.201 0.000 0.982 89 S CB -0.353 63.050 63.200 0.338 0.000 0.789 89 S HN 0.630 nan 8.310 nan 0.000 0.490 90 K N 0.838 121.332 120.400 0.157 0.000 2.152 90 K HA -0.026 4.294 4.320 0.000 0.000 0.206 90 K C 2.292 178.940 176.600 0.079 0.000 1.048 90 K CA 1.163 57.516 56.287 0.111 0.000 0.933 90 K CB -0.361 32.193 32.500 0.090 0.000 0.721 90 K HN 0.437 nan 8.250 nan 0.000 0.447 91 A N 1.197 124.076 122.820 0.097 0.000 2.070 91 A HA -0.100 4.220 4.320 0.000 0.000 0.220 91 A C 1.940 179.514 177.584 -0.015 0.000 1.159 91 A CA 1.547 53.591 52.037 0.011 0.000 0.656 91 A CB -0.413 18.543 19.000 -0.074 0.000 0.800 91 A HN 0.208 nan 8.150 nan 0.000 0.453 92 V N -4.294 115.643 119.914 0.039 0.000 3.177 92 V HA 0.592 4.713 4.120 0.000 0.000 0.342 92 V C 1.119 177.218 176.094 0.010 0.000 1.379 92 V CA 0.318 62.627 62.300 0.015 0.000 1.191 92 V CB -0.913 30.932 31.823 0.036 0.000 1.167 92 V HN 1.323 nan 8.190 nan 0.000 0.471 93 G N 0.223 109.031 108.800 0.013 0.000 2.168 93 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 93 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 93 G C 0.087 174.988 174.900 0.001 0.000 0.977 93 G CA 0.219 45.320 45.100 0.001 0.000 0.659 93 G HN 0.973 nan 8.290 nan 0.000 0.533 94 V N 1.677 121.608 119.914 0.028 0.000 2.293 94 V HA 0.408 4.528 4.120 0.000 0.000 0.275 94 V C 0.120 176.266 176.094 0.086 0.000 1.021 94 V CA -1.126 61.176 62.300 0.003 0.000 0.815 94 V CB 1.512 33.314 31.823 -0.035 0.000 1.025 94 V HN 0.380 nan 8.190 nan 0.000 0.448 95 N N 3.805 122.532 118.700 0.045 0.000 2.462 95 N HA 0.113 4.853 4.740 0.000 0.000 0.242 95 N C 0.532 176.105 175.510 0.104 0.000 1.010 95 N CA -0.356 52.765 53.050 0.117 0.000 0.939 95 N CB 0.991 39.514 38.487 0.060 0.000 1.127 95 N HN 0.636 nan 8.380 nan 0.000 0.509 96 W N 2.916 124.218 121.300 0.004 0.000 2.387 96 W HA -0.121 4.539 4.660 0.000 0.000 0.272 96 W C 1.898 178.423 176.519 0.010 0.000 1.224 96 W CA 0.409 57.761 57.345 0.011 0.000 1.210 96 W CB -0.183 29.288 29.460 0.018 0.000 1.125 96 W HN 0.404 nan 8.180 nan 0.000 0.572 97 V N -0.766 119.264 119.914 0.194 0.000 2.436 97 V HA -0.152 3.968 4.120 0.000 0.000 0.240 97 V C 2.313 178.422 176.094 0.025 0.000 1.040 97 V CA 2.274 64.649 62.300 0.124 0.000 1.052 97 V CB -1.092 30.807 31.823 0.127 0.000 0.707 97 V HN 0.249 nan 8.190 nan 0.000 0.469 98 T N -3.635 110.922 114.554 0.005 0.000 3.057 98 T HA 0.008 4.358 4.350 0.000 0.000 0.254 98 T C 1.867 176.497 174.700 -0.117 0.000 1.094 98 T CA 1.041 63.111 62.100 -0.049 0.000 1.088 98 T CB 0.141 68.998 68.868 -0.018 0.000 0.934 98 T HN 0.263 nan 8.240 nan 0.000 0.497 99 S N 2.644 118.269 115.700 -0.125 0.000 2.383 99 S HA 0.102 4.572 4.470 0.000 0.000 0.227 99 S C -1.594 172.783 174.600 -0.371 0.000 1.026 99 S CA 0.288 58.386 58.200 -0.169 0.000 0.981 99 S CB -0.872 62.260 63.200 -0.113 0.000 0.818 99 S HN 0.494 nan 8.310 nan 0.000 0.472 100 P HA 0.191 nan 4.420 nan 0.000 0.274 100 P C -2.078 174.767 177.300 -0.758 0.000 1.231 100 P CA -1.327 61.184 63.100 -0.982 0.000 0.790 100 P CB 0.258 31.578 31.700 -0.632 0.000 0.951 101 P HA -0.189 nan 4.420 nan 0.000 0.219 101 P C 1.323 178.450 177.300 -0.288 0.000 1.146 101 P CA 1.688 64.496 63.100 -0.487 0.000 0.808 101 P CB -0.416 31.009 31.700 -0.459 0.000 0.779 102 T N -4.259 110.081 114.554 -0.356 0.000 2.951 102 T HA -0.155 4.195 4.350 0.000 0.000 0.268 102 T C 1.385 175.808 174.700 -0.462 0.000 1.073 102 T CA 0.806 62.565 62.100 -0.567 0.000 1.134 102 T CB -0.888 67.126 68.868 -1.422 0.000 0.884 102 T HN 0.167 nan 8.240 nan 0.000 0.479 103 Q N -0.119 119.477 119.800 -0.340 0.000 2.489 103 Q HA -0.202 4.138 4.340 0.000 0.000 0.259 103 Q C -0.332 175.684 176.000 0.026 0.000 0.934 103 Q CA 1.073 56.799 55.803 -0.128 0.000 1.131 103 Q CB -1.715 27.002 28.738 -0.035 0.000 1.472 103 Q HN 0.938 nan 8.270 nan 0.000 0.560 104 F N -2.744 117.219 119.950 0.021 0.000 2.790 104 F HA 0.606 5.133 4.527 0.000 0.000 0.347 104 F C 0.446 176.289 175.800 0.073 0.000 1.252 104 F CA 0.294 58.323 58.000 0.048 0.000 1.109 104 F CB 0.394 39.423 39.000 0.049 0.000 1.205 104 F HN 0.243 nan 8.300 nan 0.000 0.510 105 G N 1.473 110.281 108.800 0.013 0.000 2.733 105 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 105 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 105 G C -0.227 174.643 174.900 -0.049 0.000 1.373 105 G CA -0.520 44.612 45.100 0.053 0.000 0.838 105 G HN 1.048 nan 8.290 nan 0.000 0.588 106 T N 0.051 114.605 114.554 -0.000 0.000 2.900 106 T HA 0.496 4.847 4.350 0.000 0.000 0.307 106 T C -0.834 173.874 174.700 0.012 0.000 1.065 106 T CA -0.236 61.917 62.100 0.087 0.000 1.105 106 T CB 1.496 70.473 68.868 0.181 0.000 0.979 106 T HN 0.320 nan 8.240 nan 0.000 0.544 107 P HA -0.010 nan 4.420 nan 0.000 0.217 107 P C 1.537 178.631 177.300 -0.343 0.000 1.150 107 P CA 0.794 63.866 63.100 -0.047 0.000 0.832 107 P CB 0.065 31.735 31.700 -0.050 0.000 0.787 108 S N -1.184 114.346 115.700 -0.283 0.000 2.478 108 S HA -0.009 4.461 4.470 0.000 0.000 0.222 108 S C 1.210 175.583 174.600 -0.377 0.000 1.008 108 S CA 0.779 58.784 58.200 -0.326 0.000 0.928 108 S CB -0.379 62.758 63.200 -0.105 0.000 0.781 108 S HN 0.227 nan 8.310 nan 0.000 0.518 109 D N -0.320 119.938 120.400 -0.238 0.000 2.366 109 D HA 0.188 4.828 4.640 0.000 0.000 0.205 109 D C -0.205 176.202 176.300 0.178 0.000 1.022 109 D CA 0.212 54.225 54.000 0.022 0.000 0.868 109 D CB 0.140 41.007 40.800 0.111 0.000 0.953 109 D HN 0.236 nan 8.370 nan 0.000 0.514 110 Y N -0.513 119.931 120.300 0.240 0.000 2.658 110 Y HA -0.337 4.213 4.550 0.000 0.000 0.455 110 Y C 0.736 176.832 175.900 0.325 0.000 1.562 110 Y CA -0.668 57.569 58.100 0.229 0.000 1.748 110 Y CB -0.981 37.565 38.460 0.143 0.000 1.846 110 Y HN 0.060 nan 8.280 nan 0.000 0.407 111 C N 0.851 120.402 119.300 0.418 0.000 2.814 111 C HA 0.452 4.912 4.460 0.000 0.000 0.242 111 C C 0.288 175.291 174.990 0.022 0.000 1.704 111 C CA -0.396 58.804 59.018 0.304 0.000 1.608 111 C CB -1.146 26.755 27.740 0.267 0.000 2.939 111 C HN 0.570 nan 8.230 nan 0.000 0.512 112 N N 1.608 120.235 118.700 -0.121 0.000 2.752 112 N HA 0.367 5.107 4.740 0.000 0.000 0.260 112 N C -0.856 174.359 175.510 -0.491 0.000 1.562 112 N CA -0.241 52.646 53.050 -0.271 0.000 0.788 112 N CB 0.272 38.657 38.487 -0.171 0.000 1.192 112 N HN 0.429 nan 8.380 nan 0.000 0.503 113 L N 1.197 121.913 121.223 -0.846 0.000 2.380 113 L HA 0.505 4.845 4.340 0.000 0.000 0.273 113 L C -0.343 176.212 176.870 -0.526 0.000 1.138 113 L CA 0.292 54.579 54.840 -0.921 0.000 0.832 113 L CB 0.371 41.545 42.059 -1.476 0.000 1.124 113 L HN 0.289 nan 8.230 nan 0.000 0.454 114 R N 3.736 123.998 120.500 -0.397 0.000 2.621 114 R HA 0.644 4.984 4.340 0.000 0.000 0.292 114 R C -1.506 174.738 176.300 -0.093 0.000 0.969 114 R CA -0.981 54.994 56.100 -0.209 0.000 0.887 114 R CB 2.202 32.426 30.300 -0.127 0.000 1.180 114 R HN 0.496 nan 8.270 nan 0.000 0.450 115 V N 5.073 124.927 119.914 -0.100 0.000 2.394 115 V HA 0.340 4.460 4.120 0.000 0.000 0.282 115 V C -0.028 175.992 176.094 -0.123 0.000 1.031 115 V CA -0.688 61.552 62.300 -0.100 0.000 0.881 115 V CB 1.508 33.249 31.823 -0.137 0.000 0.982 115 V HN 0.536 nan 8.190 nan 0.000 0.451 116 L N 4.846 125.952 121.223 -0.196 0.000 2.255 116 L HA 0.630 4.970 4.340 0.000 0.000 0.289 116 L C 0.598 177.256 176.870 -0.352 0.000 1.046 116 L CA -0.333 54.218 54.840 -0.482 0.000 0.816 116 L CB 1.213 42.708 42.059 -0.940 0.000 1.197 116 L HN 0.715 nan 8.230 nan 0.000 0.427 117 A N 2.998 125.725 122.820 -0.156 0.000 2.310 117 A HA 0.344 4.664 4.320 0.000 0.000 0.300 117 A C -0.232 177.482 177.584 0.217 0.000 1.269 117 A CA -0.666 51.395 52.037 0.039 0.000 0.909 117 A CB -0.037 18.986 19.000 0.039 0.000 1.144 117 A HN 0.621 nan 8.150 nan 0.000 0.540 118 D N 1.386 121.927 120.400 0.236 0.000 2.361 118 D HA 0.455 5.096 4.640 0.000 0.000 0.239 118 D C 0.787 177.165 176.300 0.131 0.000 1.200 118 D CA 0.902 55.033 54.000 0.219 0.000 0.915 118 D CB 1.088 41.996 40.800 0.180 0.000 1.170 118 D HN 0.679 nan 8.370 nan 0.000 0.444 119 S N -1.136 114.606 115.700 0.070 0.000 2.688 119 S HA 0.498 4.968 4.470 0.000 0.000 0.275 119 S C -2.500 172.107 174.600 0.011 0.000 1.175 119 S CA -1.009 57.215 58.200 0.040 0.000 0.818 119 S CB 1.590 64.809 63.200 0.032 0.000 1.157 119 S HN 0.012 nan 8.310 nan 0.000 0.482 120 P HA 0.029 nan 4.420 nan 0.000 0.223 120 P C 0.938 178.228 177.300 -0.017 0.000 1.144 120 P CA 1.577 64.669 63.100 -0.014 0.000 0.783 120 P CB -0.134 31.555 31.700 -0.018 0.000 0.771 121 T N -5.095 109.448 114.554 -0.019 0.000 3.145 121 T HA 0.429 4.779 4.350 0.000 0.000 0.281 121 T C -0.115 174.556 174.700 -0.048 0.000 1.003 121 T CA -0.369 61.714 62.100 -0.028 0.000 0.901 121 T CB -0.288 68.566 68.868 -0.024 0.000 1.112 121 T HN -0.124 nan 8.240 nan 0.000 0.535 122 L N 0.411 121.600 121.223 -0.057 0.000 2.543 122 L HA 0.737 5.077 4.340 0.000 0.000 0.265 122 L C -1.791 174.993 176.870 -0.143 0.000 0.945 122 L CA -0.588 54.175 54.840 -0.128 0.000 0.869 122 L CB 2.204 44.182 42.059 -0.136 0.000 1.294 122 L HN -0.051 nan 8.230 nan 0.000 0.405 123 K N 3.214 123.488 120.400 -0.209 0.000 2.507 123 K HA 0.474 4.794 4.320 0.000 0.000 0.251 123 K C -1.504 174.981 176.600 -0.193 0.000 0.943 123 K CA -0.566 55.650 56.287 -0.117 0.000 0.794 123 K CB 1.125 33.605 32.500 -0.033 0.000 1.188 123 K HN 0.869 nan 8.250 nan 0.000 0.428 124 H N 0.042 119.108 119.070 -0.005 0.000 2.502 124 H HA 0.604 5.160 4.556 0.000 0.000 0.338 124 H C -0.716 174.611 175.328 -0.003 0.000 1.155 124 H CA -0.702 55.331 56.048 -0.025 0.000 1.237 124 H CB 2.142 31.872 29.762 -0.053 0.000 1.534 124 H HN 0.171 nan 8.280 nan 0.000 0.523 125 V N 2.746 122.738 119.914 0.129 0.000 2.851 125 V HA 0.459 4.579 4.120 0.000 0.000 0.307 125 V C -1.327 174.840 176.094 0.121 0.000 1.129 125 V CA -0.597 61.775 62.300 0.121 0.000 0.932 125 V CB 1.882 33.764 31.823 0.098 0.000 1.024 125 V HN 0.580 nan 8.190 nan 0.000 0.426 126 V N 6.283 126.321 119.914 0.206 0.000 2.732 126 V HA 0.886 5.006 4.120 0.000 0.000 0.310 126 V C -0.161 176.199 176.094 0.442 0.000 1.053 126 V CA -0.355 62.095 62.300 0.251 0.000 0.957 126 V CB 1.739 33.723 31.823 0.268 0.000 1.018 126 V HN 0.923 nan 8.190 nan 0.000 0.452 127 V N 2.680 122.788 119.914 0.323 0.000 3.242 127 V HA 0.565 4.685 4.120 0.000 0.000 0.298 127 V C -1.652 174.532 176.094 0.150 0.000 1.352 127 V CA -0.490 61.924 62.300 0.191 0.000 1.052 127 V CB 2.306 34.083 31.823 -0.076 0.000 1.101 127 V HN 1.096 nan 8.190 nan 0.000 0.446 128 C N 3.689 122.997 119.300 0.013 0.000 2.521 128 C HA 0.512 4.972 4.460 0.000 0.000 0.291 128 C C 1.725 176.721 174.990 0.011 0.000 1.074 128 C CA 0.362 59.432 59.018 0.087 0.000 1.495 128 C CB -0.359 27.487 27.740 0.177 0.000 1.862 128 C HN 1.179 nan 8.230 nan 0.000 0.418 129 T N 2.434 116.994 114.554 0.009 0.000 2.881 129 T HA -0.009 4.341 4.350 0.000 0.000 0.270 129 T C 0.991 175.704 174.700 0.022 0.000 1.068 129 T CA 0.916 63.014 62.100 -0.003 0.000 1.131 129 T CB -0.161 68.699 68.868 -0.013 0.000 0.871 129 T HN 0.670 nan 8.240 nan 0.000 0.479 135 P HA 0.180 nan 4.420 nan 0.000 0.226 135 P C 0.059 177.330 177.300 -0.050 0.000 1.783 135 P CA 0.303 63.467 63.100 0.107 0.000 0.980 135 P CB 0.025 31.794 31.700 0.115 0.000 1.967 136 R N 1.169 121.675 120.500 0.011 0.000 2.112 136 R HA -0.165 4.175 4.340 0.000 0.000 0.242 136 R C -0.643 175.510 176.300 -0.245 0.000 1.137 136 R CA 1.987 58.065 56.100 -0.037 0.000 0.944 136 R CB -2.298 28.006 30.300 0.007 0.000 0.857 136 R HN 0.334 nan 8.270 nan 0.000 0.435 137 P HA -0.193 nan 4.420 nan 0.000 0.218 137 P C 1.231 178.227 177.300 -0.507 0.000 1.152 137 P CA 1.441 64.163 63.100 -0.629 0.000 0.857 137 P CB 0.044 30.979 31.700 -1.274 0.000 0.787 138 I N -2.770 117.569 120.570 -0.385 0.000 4.181 138 I HA 0.054 4.224 4.170 0.000 0.000 0.331 138 I C 1.241 177.293 176.117 -0.108 0.000 1.312 138 I CA 0.246 61.460 61.300 -0.143 0.000 1.146 138 I CB 0.341 38.414 38.000 0.123 0.000 1.074 138 I HN -0.134 nan 8.210 nan 0.000 0.402 139 L N 0.156 121.296 121.223 -0.139 0.000 2.685 139 L HA 0.448 4.788 4.340 0.000 0.000 0.235 139 L C 0.936 177.779 176.870 -0.045 0.000 1.070 139 L CA 1.263 56.029 54.840 -0.124 0.000 0.888 139 L CB -0.230 41.652 42.059 -0.296 0.000 1.203 139 L HN 0.387 nan 8.230 nan 0.000 0.499 140 G N 0.404 109.172 108.800 -0.053 0.000 2.472 140 G HA2 -0.211 3.749 3.960 0.000 0.000 0.205 140 G HA3 -0.211 3.749 3.960 0.000 0.000 0.205 140 G C -0.686 174.247 174.900 0.055 0.000 1.270 140 G CA -0.232 44.837 45.100 -0.052 0.000 0.974 140 G HN 0.206 nan 8.290 nan 0.000 0.542 141 Q N 0.482 120.249 119.800 -0.055 0.000 2.299 141 Q HA 0.595 4.935 4.340 0.000 0.000 0.246 141 Q C 0.996 176.738 176.000 -0.430 0.000 0.935 141 Q CA 0.519 56.229 55.803 -0.156 0.000 0.887 141 Q CB 0.959 29.604 28.738 -0.154 0.000 1.223 141 Q HN 1.420 nan 8.270 nan 0.000 0.439 142 S N 3.362 118.587 115.700 -0.791 0.000 2.576 142 S HA 0.508 4.978 4.470 0.000 0.000 0.276 142 S C -2.312 171.812 174.600 -0.794 0.000 1.339 142 S CA -1.195 56.153 58.200 -1.420 0.000 1.039 142 S CB 0.524 63.026 63.200 -1.163 0.000 0.902 142 S HN 0.493 nan 8.310 nan 0.000 0.516 143 P HA 0.233 nan 4.420 nan 0.000 0.271 143 P C 0.706 177.635 177.300 -0.617 0.000 1.218 143 P CA -0.287 62.352 63.100 -0.768 0.000 0.780 143 P CB 0.515 31.391 31.700 -1.372 0.000 0.901 144 E N 3.091 123.081 120.200 -0.351 0.000 2.085 144 E HA -0.191 4.159 4.350 0.000 0.000 0.194 144 E C 1.401 177.950 176.600 -0.086 0.000 0.994 144 E CA 1.751 58.058 56.400 -0.154 0.000 0.801 144 E CB -0.579 29.105 29.700 -0.026 0.000 0.743 144 E HN 0.618 nan 8.360 nan 0.000 0.453 145 W N -0.416 120.888 121.300 0.006 0.000 2.425 145 W HA -0.163 4.497 4.660 0.000 0.000 0.277 145 W C 1.615 178.109 176.519 -0.041 0.000 1.231 145 W CA 0.524 57.873 57.345 0.007 0.000 1.248 145 W CB -1.273 28.201 29.460 0.023 0.000 1.117 145 W HN 0.128 nan 8.180 nan 0.000 0.568 146 Y N 2.847 122.746 120.300 -0.667 0.000 2.333 146 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 146 Y C 2.459 178.302 175.900 -0.095 0.000 1.144 146 Y CA 2.229 59.975 58.100 -0.589 0.000 1.228 146 Y CB -0.330 37.608 38.460 -0.871 0.000 0.985 146 Y HN -0.152 nan 8.280 nan 0.000 0.542 147 R N 0.036 120.520 120.500 -0.027 0.000 2.297 147 R HA 0.088 4.428 4.340 0.000 0.000 0.197 147 R C 0.891 177.223 176.300 0.053 0.000 0.943 147 R CA 0.535 56.642 56.100 0.010 0.000 1.038 147 R CB -0.153 30.144 30.300 -0.005 0.000 0.957 147 R HN 0.225 nan 8.270 nan 0.000 0.484 148 S N 1.112 116.877 115.700 0.109 0.000 2.562 148 S HA 0.135 4.605 4.470 0.000 0.000 0.281 148 S C -1.890 172.798 174.600 0.147 0.000 1.333 148 S CA -1.234 57.048 58.200 0.137 0.000 1.052 148 S CB 1.321 64.633 63.200 0.187 0.000 0.884 148 S HN -0.186 nan 8.310 nan 0.000 0.506 149 P HA -0.127 nan 4.420 nan 0.000 0.218 149 P C 1.548 178.921 177.300 0.121 0.000 1.148 149 P CA 0.864 64.022 63.100 0.096 0.000 0.822 149 P CB -0.021 31.724 31.700 0.076 0.000 0.784 150 N N -1.091 117.696 118.700 0.145 0.000 2.058 150 N HA -0.219 4.521 4.740 0.000 0.000 0.191 150 N C 1.796 177.437 175.510 0.218 0.000 1.037 150 N CA 1.419 54.564 53.050 0.160 0.000 0.848 150 N CB -0.737 37.839 38.487 0.149 0.000 1.021 150 N HN 0.064 nan 8.380 nan 0.000 0.422 151 Y N 1.807 122.196 120.300 0.149 0.000 2.181 151 Y HA -0.050 4.500 4.550 0.000 0.000 0.288 151 Y C 2.484 178.453 175.900 0.116 0.000 1.146 151 Y CA 1.609 59.821 58.100 0.188 0.000 1.164 151 Y CB -0.253 38.374 38.460 0.279 0.000 0.982 151 Y HN 0.039 nan 8.280 nan 0.000 0.515 152 R N -0.398 120.168 120.500 0.110 0.000 2.152 152 R HA -0.111 4.229 4.340 0.000 0.000 0.232 152 R C 2.329 178.621 176.300 -0.013 0.000 1.117 152 R CA 1.458 57.552 56.100 -0.010 0.000 0.981 152 R CB -0.169 30.152 30.300 0.035 0.000 0.870 152 R HN 0.342 nan 8.270 nan 0.000 0.451 153 R N -0.079 120.452 120.500 0.051 0.000 2.066 153 R HA 0.047 4.387 4.340 0.000 0.000 0.224 153 R C 2.213 178.590 176.300 0.129 0.000 1.122 153 R CA 1.014 57.165 56.100 0.084 0.000 0.974 153 R CB 0.084 30.461 30.300 0.128 0.000 0.871 153 R HN 0.117 nan 8.270 nan 0.000 0.435 154 R N 0.098 120.704 120.500 0.176 0.000 2.080 154 R HA 0.011 4.351 4.340 0.000 0.000 0.222 154 R C 2.177 178.585 176.300 0.180 0.000 1.107 154 R CA 0.456 56.761 56.100 0.341 0.000 0.980 154 R CB -0.418 30.075 30.300 0.321 0.000 0.879 154 R HN 0.041 nan 8.270 nan 0.000 0.439 155 L N 1.579 122.771 121.223 -0.053 0.000 2.013 155 L HA -0.198 4.142 4.340 0.000 0.000 0.212 155 L C 2.202 179.007 176.870 -0.108 0.000 1.073 155 L CA 1.742 56.497 54.840 -0.142 0.000 0.753 155 L CB -0.393 41.371 42.059 -0.492 0.000 0.890 155 L HN 0.122 nan 8.230 nan 0.000 0.432 156 V N -2.589 117.241 119.914 -0.141 0.000 2.626 156 V HA -0.184 3.936 4.120 0.000 0.000 0.252 156 V C 2.550 178.517 176.094 -0.211 0.000 1.067 156 V CA 1.993 64.206 62.300 -0.146 0.000 1.081 156 V CB -1.015 30.729 31.823 -0.132 0.000 0.686 156 V HN 0.587 nan 8.190 nan 0.000 0.468 157 R N -1.380 118.927 120.500 -0.320 0.000 2.167 157 R HA 0.120 4.460 4.340 0.000 0.000 0.201 157 R C 0.858 176.733 176.300 -0.710 0.000 1.024 157 R CA 0.435 56.130 56.100 -0.674 0.000 1.053 157 R CB 0.325 29.884 30.300 -1.235 0.000 0.987 157 R HN 0.615 nan 8.270 nan 0.000 0.493 158 W N 1.859 123.146 121.300 -0.021 0.000 1.602 158 W HA 0.310 4.970 4.660 -0.000 0.000 0.294 158 W C -2.157 174.361 176.519 -0.001 0.000 0.838 158 W CA -1.765 55.575 57.345 -0.008 0.000 2.320 158 W CB 1.154 30.614 29.460 -0.000 0.000 2.318 158 W HN 0.069 nan 8.180 nan 0.000 0.467 159 P HA -0.242 nan 4.420 nan 0.000 0.216 159 P C 1.604 178.972 177.300 0.113 0.000 1.153 159 P CA 1.815 64.966 63.100 0.085 0.000 0.858 159 P CB 0.354 32.066 31.700 0.020 0.000 0.789 160 R N -0.175 120.388 120.500 0.105 0.000 2.081 160 R HA -0.119 4.221 4.340 0.000 0.000 0.235 160 R C 2.481 178.849 176.300 0.113 0.000 1.131 160 R CA 1.428 57.585 56.100 0.094 0.000 0.960 160 R CB -0.994 29.352 30.300 0.077 0.000 0.856 160 R HN 0.284 nan 8.270 nan 0.000 0.436 161 Q N 0.226 120.112 119.800 0.143 0.000 2.046 161 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 161 Q C 2.302 178.375 176.000 0.121 0.000 0.975 161 Q CA 1.159 57.029 55.803 0.112 0.000 0.836 161 Q CB -0.445 28.352 28.738 0.100 0.000 0.896 161 Q HN 0.070 nan 8.270 nan 0.000 0.428 162 V N 0.465 120.487 119.914 0.179 0.000 2.295 162 V HA -0.240 3.880 4.120 0.000 0.000 0.246 162 V C 2.117 178.416 176.094 0.340 0.000 1.049 162 V CA 1.539 63.985 62.300 0.242 0.000 1.024 162 V CB -0.572 31.423 31.823 0.288 0.000 0.648 162 V HN 0.326 nan 8.190 nan 0.000 0.447 163 L N 0.065 121.446 121.223 0.264 0.000 2.046 163 L HA -0.167 4.173 4.340 0.000 0.000 0.208 163 L C 2.744 179.743 176.870 0.215 0.000 1.077 163 L CA 1.545 56.534 54.840 0.249 0.000 0.747 163 L CB -0.822 41.316 42.059 0.132 0.000 0.896 163 L HN 0.368 nan 8.230 nan 0.000 0.432 164 A N -0.078 122.825 122.820 0.138 0.000 1.940 164 A HA -0.251 4.069 4.320 0.000 0.000 0.219 164 A C 2.147 179.770 177.584 0.065 0.000 1.176 164 A CA 1.836 53.924 52.037 0.086 0.000 0.631 164 A CB -0.460 18.574 19.000 0.055 0.000 0.814 164 A HN 0.466 nan 8.150 nan 0.000 0.446 165 E N -1.382 118.850 120.200 0.054 0.000 2.153 165 E HA -0.146 4.204 4.350 0.000 0.000 0.194 165 E C 1.213 177.734 176.600 -0.132 0.000 0.988 165 E CA 1.096 57.457 56.400 -0.066 0.000 0.811 165 E CB -0.223 29.396 29.700 -0.135 0.000 0.746 165 E HN 0.739 nan 8.360 nan 0.000 0.466 166 F N -0.489 119.430 119.950 -0.052 0.000 2.811 166 F HA 0.141 4.668 4.527 0.000 0.000 0.301 166 F C 1.549 177.323 175.800 -0.043 0.000 1.151 166 F CA 0.720 58.671 58.000 -0.082 0.000 1.412 166 F CB 0.684 39.629 39.000 -0.091 0.000 1.113 166 F HN 0.077 nan 8.300 nan 0.000 0.579 167 G N 0.823 109.695 108.800 0.120 0.000 2.132 167 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 167 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 167 G C -0.407 174.544 174.900 0.084 0.000 0.989 167 G CA -0.055 45.091 45.100 0.077 0.000 0.676 167 G HN 0.225 nan 8.290 nan 0.000 0.522 168 L N 0.439 121.726 121.223 0.106 0.000 2.313 168 L HA 0.866 5.206 4.340 0.000 0.000 0.283 168 L C -0.344 176.566 176.870 0.067 0.000 1.013 168 L CA -0.903 53.985 54.840 0.081 0.000 0.816 168 L CB 1.822 43.930 42.059 0.082 0.000 1.236 168 L HN 0.291 nan 8.230 nan 0.000 0.419 169 Q N 3.736 123.564 119.800 0.047 0.000 2.359 169 Q HA 0.723 5.063 4.340 0.000 0.000 0.274 169 Q C -1.981 174.035 176.000 0.026 0.000 1.074 169 Q CA -0.698 55.127 55.803 0.037 0.000 0.810 169 Q CB 2.171 30.928 28.738 0.031 0.000 1.342 169 Q HN 0.722 nan 8.270 nan 0.000 0.427 170 L N 3.318 124.553 121.223 0.021 0.000 2.354 170 L HA 0.619 4.959 4.340 0.000 0.000 0.264 170 L C -2.250 174.623 176.870 0.005 0.000 1.008 170 L CA -1.861 52.985 54.840 0.010 0.000 0.819 170 L CB 1.734 43.796 42.059 0.005 0.000 1.339 170 L HN 0.601 nan 8.230 nan 0.000 0.420 171 P HA 0.009 nan 4.420 nan 0.000 0.265 171 P C 0.515 177.813 177.300 -0.004 0.000 1.187 171 P CA 0.048 63.146 63.100 -0.003 0.000 0.766 171 P CB 0.604 32.300 31.700 -0.007 0.000 0.820 172 S N 2.000 117.699 115.700 -0.002 0.000 2.419 172 S HA -0.216 4.254 4.470 0.000 0.000 0.235 172 S C 1.416 176.011 174.600 -0.008 0.000 1.019 172 S CA 1.217 59.416 58.200 -0.002 0.000 0.982 172 S CB -0.684 62.517 63.200 0.001 0.000 0.789 172 S HN 0.661 nan 8.310 nan 0.000 0.490 173 E N 1.462 121.656 120.200 -0.010 0.000 2.285 173 E HA 0.035 4.385 4.350 0.000 0.000 0.194 173 E C 0.381 176.969 176.600 -0.020 0.000 0.997 173 E CA 0.237 56.629 56.400 -0.014 0.000 0.845 173 E CB -0.669 29.023 29.700 -0.013 0.000 0.782 173 E HN 0.419 nan 8.360 nan 0.000 0.491 174 V N 2.830 122.732 119.914 -0.021 0.000 2.585 174 V HA -0.068 4.052 4.120 0.000 0.000 0.296 174 V C 0.577 176.646 176.094 -0.041 0.000 1.035 174 V CA 0.095 62.377 62.300 -0.030 0.000 1.084 174 V CB 0.886 32.693 31.823 -0.027 0.000 0.953 174 V HN 0.297 nan 8.190 nan 0.000 0.483 175 Q N 5.328 125.093 119.800 -0.058 0.000 2.324 175 Q HA 0.292 4.632 4.340 0.000 0.000 0.257 175 Q C -0.644 175.292 176.000 -0.107 0.000 1.080 175 Q CA -0.211 55.547 55.803 -0.075 0.000 0.907 175 Q CB 0.368 29.056 28.738 -0.083 0.000 1.274 175 Q HN 0.702 nan 8.270 nan 0.000 0.434 176 I N 4.749 125.269 120.570 -0.084 0.000 2.371 176 I HA 0.259 4.429 4.170 0.000 0.000 0.290 176 I C 0.177 176.228 176.117 -0.110 0.000 1.028 176 I CA -0.256 60.989 61.300 -0.092 0.000 1.345 176 I CB 0.978 38.952 38.000 -0.043 0.000 1.407 176 I HN 0.569 nan 8.210 nan 0.000 0.501 177 R N 6.349 126.752 120.500 -0.163 0.000 2.393 177 R HA 0.550 4.890 4.340 0.000 0.000 0.315 177 R C -1.587 174.675 176.300 -0.063 0.000 0.952 177 R CA -0.546 55.476 56.100 -0.131 0.000 0.842 177 R CB 1.497 31.683 30.300 -0.190 0.000 1.163 177 R HN 0.418 nan 8.270 nan 0.000 0.450 178 V N 3.700 123.582 119.914 -0.053 0.000 2.465 178 V HA 0.505 4.625 4.120 0.000 0.000 0.279 178 V C 0.120 176.174 176.094 -0.065 0.000 1.045 178 V CA -0.527 61.748 62.300 -0.043 0.000 0.938 178 V CB 1.330 33.120 31.823 -0.055 0.000 0.986 178 V HN 0.901 nan 8.190 nan 0.000 0.467 179 A N 3.460 126.221 122.820 -0.098 0.000 2.273 179 A HA 0.584 4.904 4.320 0.000 0.000 0.315 179 A C -0.525 177.015 177.584 -0.073 0.000 1.256 179 A CA -0.473 51.430 52.037 -0.223 0.000 0.851 179 A CB 0.650 19.252 19.000 -0.664 0.000 1.172 179 A HN 0.749 nan 8.150 nan 0.000 0.508 180 D N 2.508 122.914 120.400 0.011 0.000 2.412 180 D HA 0.297 4.937 4.640 0.000 0.000 0.224 180 D C -0.270 176.155 176.300 0.208 0.000 1.093 180 D CA -0.003 54.051 54.000 0.090 0.000 0.850 180 D CB 0.845 41.669 40.800 0.040 0.000 1.046 180 D HN 0.242 nan 8.370 nan 0.000 0.507 181 S N 4.050 119.928 115.700 0.296 0.000 3.517 181 S HA 0.013 4.483 4.470 0.000 0.000 0.284 181 S C 1.315 176.030 174.600 0.191 0.000 1.260 181 S CA -0.691 57.699 58.200 0.318 0.000 0.975 181 S CB -0.347 63.055 63.200 0.338 0.000 1.540 181 S HN 0.533 nan 8.310 nan 0.000 0.506 182 N N 1.540 120.326 118.700 0.143 0.000 2.299 182 N HA 0.012 4.752 4.740 0.000 0.000 0.187 182 N C 0.469 176.022 175.510 0.072 0.000 1.099 182 N CA 0.064 53.172 53.050 0.098 0.000 0.867 182 N CB 0.276 38.805 38.487 0.071 0.000 0.974 182 N HN 0.365 nan 8.380 nan 0.000 0.477 183 Q N 0.757 120.590 119.800 0.055 0.000 3.134 183 Q HA 0.351 4.691 4.340 0.000 0.000 0.212 183 Q C 0.522 176.505 176.000 -0.027 0.000 1.140 183 Q CA -0.400 55.402 55.803 -0.003 0.000 0.488 183 Q CB 0.197 28.914 28.738 -0.036 0.000 4.910 183 Q HN 0.048 nan 8.270 nan 0.000 0.305 184 K N 0.487 120.800 120.400 -0.144 0.000 2.393 184 K HA 0.203 4.523 4.320 0.000 0.000 0.193 184 K C 0.012 176.579 176.600 -0.054 0.000 1.026 184 K CA 0.218 56.380 56.287 -0.207 0.000 1.064 184 K CB 0.404 32.580 32.500 -0.540 0.000 0.833 184 K HN 0.278 nan 8.250 nan 0.000 0.521 185 T N 1.952 116.426 114.554 -0.133 0.000 2.897 185 T HA 0.244 4.594 4.350 0.000 0.000 0.294 185 T C 0.016 174.497 174.700 -0.364 0.000 1.004 185 T CA -0.383 61.540 62.100 -0.295 0.000 1.106 185 T CB 0.871 69.478 68.868 -0.436 0.000 0.949 185 T HN -0.028 nan 8.240 nan 0.000 0.520 186 R N 1.853 122.101 120.500 -0.421 0.000 2.740 186 R HA 0.517 4.857 4.340 0.000 0.000 0.282 186 R C -1.320 174.708 176.300 -0.453 0.000 0.969 186 R CA -0.652 55.282 56.100 -0.276 0.000 0.918 186 R CB 1.483 31.800 30.300 0.029 0.000 1.175 186 R HN 0.620 nan 8.270 nan 0.000 0.464 187 Y N 1.368 121.646 120.300 -0.037 0.000 2.562 187 Y HA 0.650 5.200 4.550 0.000 0.000 0.343 187 Y C 0.628 176.466 175.900 -0.102 0.000 1.025 187 Y CA -1.160 56.891 58.100 -0.082 0.000 1.082 187 Y CB 1.859 40.287 38.460 -0.053 0.000 1.264 187 Y HN 0.465 nan 8.280 nan 0.000 0.478 188 I N -1.347 119.263 120.570 0.067 0.000 2.802 188 I HA 0.768 4.938 4.170 0.000 0.000 0.298 188 I C -1.634 174.465 176.117 -0.030 0.000 1.176 188 I CA -1.273 60.016 61.300 -0.018 0.000 1.025 188 I CB 2.026 39.997 38.000 -0.048 0.000 1.243 188 I HN 0.248 nan 8.210 nan 0.000 0.424 189 V N 5.468 125.365 119.914 -0.029 0.000 2.439 189 V HA 0.347 4.467 4.120 0.000 0.000 0.282 189 V C 0.203 176.281 176.094 -0.026 0.000 1.039 189 V CA -0.428 61.853 62.300 -0.031 0.000 0.913 189 V CB 1.563 33.406 31.823 0.034 0.000 0.983 189 V HN 0.826 nan 8.190 nan 0.000 0.460 190 M N 8.875 128.457 119.600 -0.029 0.000 2.152 190 M HA 0.391 4.871 4.480 0.000 0.000 0.354 190 M C -2.489 173.883 176.300 0.120 0.000 1.173 190 M CA -1.814 53.476 55.300 -0.017 0.000 1.110 190 M CB 1.335 33.907 32.600 -0.046 0.000 1.366 190 M HN 0.403 nan 8.290 nan 0.000 0.415 191 P HA 0.104 nan 4.420 nan 0.000 0.274 191 P C -0.434 177.127 177.300 0.435 0.000 1.246 191 P CA -0.290 62.973 63.100 0.272 0.000 0.795 191 P CB 0.578 32.432 31.700 0.257 0.000 1.006 192 V N -0.897 119.167 119.914 0.249 0.000 2.811 192 V HA 0.246 4.366 4.120 0.000 0.000 0.302 192 V C 0.749 176.784 176.094 -0.099 0.000 1.063 192 V CA -0.712 61.660 62.300 0.121 0.000 1.088 192 V CB -0.204 31.623 31.823 0.006 0.000 0.982 192 V HN 0.514 nan 8.190 nan 0.000 0.485 193 R N 5.436 125.549 120.500 -0.645 0.000 2.421 193 R HA 0.290 4.630 4.340 0.000 0.000 0.305 193 R C -2.103 173.781 176.300 -0.692 0.000 1.039 193 R CA -1.165 54.095 56.100 -1.401 0.000 1.003 193 R CB 0.447 29.804 30.300 -1.572 0.000 0.959 193 R HN 0.816 nan 8.270 nan 0.000 0.427 194 P HA 0.054 nan 4.420 nan 0.000 0.274 194 P C -0.844 176.231 177.300 -0.374 0.000 1.231 194 P CA -0.264 62.628 63.100 -0.347 0.000 0.790 194 P CB 0.867 32.420 31.700 -0.246 0.000 0.951 195 E N 0.486 120.531 120.200 -0.260 0.000 2.404 195 E HA 0.359 4.709 4.350 0.000 0.000 0.261 195 E C 1.121 177.560 176.600 -0.269 0.000 1.074 195 E CA 1.215 57.474 56.400 -0.235 0.000 0.917 195 E CB -0.373 29.236 29.700 -0.150 0.000 0.965 195 E HN 0.771 nan 8.360 nan 0.000 0.433 196 G N 1.958 110.604 108.800 -0.257 0.000 2.149 196 G HA2 -0.237 3.724 3.960 0.000 0.000 0.235 196 G HA3 -0.237 3.724 3.960 0.000 0.000 0.235 196 G C 0.403 175.000 174.900 -0.505 0.000 1.018 196 G CA 0.589 45.540 45.100 -0.247 0.000 0.728 196 G HN 0.757 nan 8.290 nan 0.000 0.508 197 T N -2.554 111.579 114.554 -0.702 0.000 3.288 197 T HA 0.353 4.703 4.350 0.000 0.000 0.293 197 T C -0.014 174.307 174.700 -0.631 0.000 1.008 197 T CA 0.061 61.329 62.100 -1.386 0.000 0.929 197 T CB 0.652 68.707 68.868 -1.354 0.000 1.152 197 T HN 0.237 nan 8.240 nan 0.000 0.517 198 D N 2.091 122.341 120.400 -0.250 0.000 2.458 198 D HA 0.344 4.984 4.640 0.000 0.000 0.243 198 D C 1.498 177.882 176.300 0.140 0.000 1.146 198 D CA 1.649 55.623 54.000 -0.043 0.000 0.877 198 D CB 0.902 41.688 40.800 -0.023 0.000 1.176 198 D HN 0.570 nan 8.370 nan 0.000 0.461 199 G N 2.239 111.123 108.800 0.140 0.000 2.184 199 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 199 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 199 G C 0.027 175.099 174.900 0.287 0.000 0.975 199 G CA -0.165 45.045 45.100 0.183 0.000 0.642 199 G HN 0.451 nan 8.290 nan 0.000 0.536 200 W N 2.244 123.560 121.300 0.026 0.000 2.170 200 W HA 0.481 5.141 4.660 0.000 0.000 0.342 200 W C 1.532 178.083 176.519 0.053 0.000 1.294 200 W CA 0.466 57.836 57.345 0.041 0.000 1.246 200 W CB 0.095 29.587 29.460 0.054 0.000 1.156 200 W HN 0.439 nan 8.180 nan 0.000 0.572 201 T N -1.349 113.322 114.554 0.195 0.000 2.788 201 T HA 0.095 4.445 4.350 0.000 0.000 0.280 201 T C 1.066 175.867 174.700 0.169 0.000 0.984 201 T CA -0.329 61.848 62.100 0.128 0.000 0.972 201 T CB 1.112 70.004 68.868 0.041 0.000 1.039 201 T HN 0.626 nan 8.240 nan 0.000 0.530 202 E N 0.173 120.444 120.200 0.120 0.000 2.077 202 E HA -0.219 4.131 4.350 0.000 0.000 0.193 202 E C 1.345 178.008 176.600 0.105 0.000 0.989 202 E CA 1.532 58.002 56.400 0.118 0.000 0.800 202 E CB -0.135 29.601 29.700 0.060 0.000 0.746 202 E HN 0.667 nan 8.360 nan 0.000 0.452 203 D N 0.362 120.799 120.400 0.062 0.000 2.117 203 D HA -0.162 4.478 4.640 0.000 0.000 0.198 203 D C 2.047 178.380 176.300 0.056 0.000 0.982 203 D CA 0.990 55.012 54.000 0.038 0.000 0.828 203 D CB -0.173 40.628 40.800 0.001 0.000 0.967 203 D HN 0.378 nan 8.370 nan 0.000 0.464 204 Q N 0.211 120.042 119.800 0.051 0.000 2.084 204 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 204 Q C 2.555 178.754 176.000 0.332 0.000 0.978 204 Q CA 0.741 56.549 55.803 0.008 0.000 0.844 204 Q CB -0.037 28.552 28.738 -0.249 0.000 0.898 204 Q HN 0.308 nan 8.270 nan 0.000 0.426 205 L N 0.064 121.562 121.223 0.458 0.000 2.027 205 L HA -0.136 4.204 4.340 0.000 0.000 0.206 205 L C 2.541 179.618 176.870 0.346 0.000 1.074 205 L CA 0.895 56.075 54.840 0.567 0.000 0.745 205 L CB -0.616 41.788 42.059 0.575 0.000 0.898 205 L HN 0.202 nan 8.230 nan 0.000 0.433 206 A N -0.223 122.702 122.820 0.174 0.000 1.978 206 A HA -0.278 4.042 4.320 0.000 0.000 0.220 206 A C 2.233 179.867 177.584 0.085 0.000 1.170 206 A CA 1.918 53.991 52.037 0.060 0.000 0.636 206 A CB -0.564 18.449 19.000 0.022 0.000 0.810 206 A HN 0.503 nan 8.150 nan 0.000 0.448 207 E N 0.146 120.420 120.200 0.123 0.000 2.204 207 E HA -0.161 4.189 4.350 0.000 0.000 0.195 207 E C 1.633 178.321 176.600 0.145 0.000 0.990 207 E CA 1.395 57.859 56.400 0.106 0.000 0.821 207 E CB -0.248 29.499 29.700 0.078 0.000 0.750 207 E HN 0.843 nan 8.360 nan 0.000 0.477 208 I N -2.122 118.585 120.570 0.229 0.000 3.883 208 I HA 0.153 4.323 4.170 0.000 0.000 0.326 208 I C -0.053 176.178 176.117 0.190 0.000 1.283 208 I CA -0.282 61.157 61.300 0.232 0.000 1.161 208 I CB 0.881 39.072 38.000 0.318 0.000 1.012 208 I HN -0.223 nan 8.210 nan 0.000 0.421 209 V N 3.692 123.686 119.914 0.134 0.000 2.258 209 V HA 0.175 4.295 4.120 0.000 0.000 0.258 209 V C 0.909 177.031 176.094 0.046 0.000 1.121 209 V CA -0.134 62.207 62.300 0.068 0.000 0.942 209 V CB -0.033 31.753 31.823 -0.062 0.000 1.170 209 V HN 0.533 nan 8.190 nan 0.000 0.487 210 T N 1.144 115.740 114.554 0.071 0.000 2.816 210 T HA 0.231 4.581 4.350 0.000 0.000 0.282 210 T C 1.331 176.064 174.700 0.056 0.000 0.993 210 T CA -0.372 61.766 62.100 0.064 0.000 0.994 210 T CB 1.217 70.135 68.868 0.084 0.000 1.025 210 T HN 0.482 nan 8.240 nan 0.000 0.529 211 R N 0.337 120.873 120.500 0.060 0.000 2.096 211 R HA -0.175 4.165 4.340 0.000 0.000 0.240 211 R C 1.433 177.792 176.300 0.099 0.000 1.139 211 R CA 2.315 58.454 56.100 0.065 0.000 0.952 211 R CB -0.777 29.572 30.300 0.081 0.000 0.854 211 R HN 0.732 nan 8.270 nan 0.000 0.436 212 D N 0.025 120.509 120.400 0.140 0.000 2.182 212 D HA -0.146 4.494 4.640 0.000 0.000 0.201 212 D C 1.907 178.271 176.300 0.108 0.000 0.986 212 D CA 1.196 55.296 54.000 0.166 0.000 0.847 212 D CB -0.410 40.492 40.800 0.171 0.000 0.942 212 D HN 0.338 nan 8.370 nan 0.000 0.467 213 C N 0.032 119.385 119.300 0.089 0.000 2.450 213 C HA 0.021 4.481 4.460 0.000 0.000 0.279 213 C C 2.743 177.770 174.990 0.062 0.000 1.335 213 C CA 0.034 59.101 59.018 0.081 0.000 1.749 213 C CB -0.978 26.817 27.740 0.092 0.000 1.963 213 C HN 0.335 nan 8.230 nan 0.000 0.501 214 L N 0.155 121.401 121.223 0.038 0.000 2.291 214 L HA -0.007 4.333 4.340 0.000 0.000 0.214 214 L C 2.184 179.059 176.870 0.009 0.000 1.120 214 L CA 1.169 56.009 54.840 -0.001 0.000 0.799 214 L CB -0.334 41.700 42.059 -0.041 0.000 0.925 214 L HN 0.355 nan 8.230 nan 0.000 0.446 215 I N -1.009 119.596 120.570 0.059 0.000 2.703 215 I HA 0.035 4.205 4.170 0.000 0.000 0.259 215 I C 1.665 177.870 176.117 0.147 0.000 1.151 215 I CA 0.968 62.338 61.300 0.117 0.000 1.470 215 I CB -0.047 38.078 38.000 0.209 0.000 1.112 215 I HN 0.392 nan 8.210 nan 0.000 0.437 216 G N 0.636 109.501 108.800 0.107 0.000 2.192 216 G HA2 -0.223 3.737 3.960 0.000 0.000 0.193 216 G HA3 -0.223 3.737 3.960 0.000 0.000 0.193 216 G C 0.856 175.779 174.900 0.037 0.000 0.999 216 G CA 0.214 45.368 45.100 0.091 0.000 0.659 216 G HN 0.255 nan 8.290 nan 0.000 0.503 217 V N -2.284 117.609 119.914 -0.036 0.000 3.623 217 V HA 0.758 4.878 4.120 0.000 0.000 0.271 217 V C 0.848 176.872 176.094 -0.116 0.000 1.248 217 V CA 1.112 63.257 62.300 -0.259 0.000 1.156 217 V CB -0.210 31.072 31.823 -0.901 0.000 0.870 217 V HN 1.950 nan 8.190 nan 0.000 0.453 218 A N 0.090 122.909 122.820 -0.002 0.000 2.609 218 A HA 0.842 5.162 4.320 0.000 0.000 0.291 218 A C -0.788 176.838 177.584 0.070 0.000 1.096 218 A CA -0.029 52.037 52.037 0.049 0.000 0.684 218 A CB 1.962 21.004 19.000 0.071 0.000 1.282 218 A HN 1.253 nan 8.150 nan 0.000 0.412 219 V N -1.126 118.834 119.914 0.077 0.000 2.715 219 V HA 0.872 4.992 4.120 0.000 0.000 0.310 219 V C -2.714 173.441 176.094 0.102 0.000 1.054 219 V CA -2.306 60.049 62.300 0.091 0.000 0.928 219 V CB 1.527 33.391 31.823 0.069 0.000 1.007 219 V HN 0.793 nan 8.190 nan 0.000 0.437 220 P HA 0.379 nan 4.420 nan 0.000 0.271 220 P C -1.107 176.247 177.300 0.091 0.000 1.218 220 P CA -0.141 63.053 63.100 0.157 0.000 0.780 220 P CB 0.723 32.598 31.700 0.291 0.000 0.901 221 K N 2.908 123.362 120.400 0.091 0.000 2.501 221 K HA 0.449 4.769 4.320 0.000 0.000 0.252 221 K C -2.793 173.861 176.600 0.091 0.000 0.934 221 K CA -2.262 54.056 56.287 0.052 0.000 0.797 221 K CB 1.891 34.423 32.500 0.054 0.000 1.270 221 K HN 0.202 nan 8.250 nan 0.000 0.431 222 P HA -0.020 nan 4.420 nan 0.000 0.264 222 P C 0.630 178.065 177.300 0.226 0.000 1.193 222 P CA 1.021 64.245 63.100 0.207 0.000 0.763 222 P CB 0.614 32.372 31.700 0.097 0.000 0.810 223 G N 2.874 111.840 108.800 0.277 0.000 2.217 223 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 223 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 223 G C 0.037 175.011 174.900 0.123 0.000 0.990 223 G CA -0.475 44.723 45.100 0.164 0.000 0.627 223 G HN 0.471 nan 8.290 nan 0.000 0.522 224 I N 2.838 123.488 120.570 0.133 0.000 2.328 224 I HA 0.436 4.606 4.170 0.000 0.000 0.287 224 I C 1.255 177.441 176.117 0.115 0.000 1.012 224 I CA 0.554 61.917 61.300 0.106 0.000 1.195 224 I CB 0.635 38.692 38.000 0.096 0.000 1.350 224 I HN 0.281 nan 8.210 nan 0.000 0.464 225 T N 2.308 116.917 114.554 0.092 0.000 3.145 225 T HA 0.408 4.758 4.350 0.000 0.000 0.281 225 T C 0.118 174.858 174.700 0.067 0.000 1.003 225 T CA -0.293 61.858 62.100 0.085 0.000 0.901 225 T CB -0.330 68.579 68.868 0.069 0.000 1.112 225 T HN 0.338 nan 8.240 nan 0.000 0.535 226 V N -2.138 117.816 119.914 0.068 0.000 3.049 226 V HA 0.640 4.760 4.120 0.000 0.000 0.309 226 V C -1.048 175.092 176.094 0.076 0.000 1.148 226 V CA -1.580 60.758 62.300 0.063 0.000 0.990 226 V CB 1.596 33.449 31.823 0.051 0.000 1.039 226 V HN 0.111 nan 8.190 nan 0.000 0.430 227 N N 1.450 120.201 118.700 0.085 0.000 2.416 227 N HA 0.383 5.123 4.740 0.000 0.000 0.246 227 N C 0.443 176.010 175.510 0.096 0.000 1.260 227 N CA 0.568 53.683 53.050 0.108 0.000 0.897 227 N CB 1.209 39.781 38.487 0.142 0.000 1.110 227 N HN 1.270 nan 8.380 nan 0.000 0.439 228 A N 1.194 124.074 122.820 0.100 0.000 2.540 228 A HA -0.026 4.294 4.320 0.000 0.000 0.239 228 A C 0.693 178.317 177.584 0.067 0.000 1.061 228 A CA -0.008 52.075 52.037 0.076 0.000 0.758 228 A CB -0.039 19.006 19.000 0.075 0.000 0.991 228 A HN 0.660 nan 8.150 nan 0.000 0.502 229 K N 2.035 122.463 120.400 0.046 0.000 2.368 229 K HA 0.280 4.600 4.320 0.000 0.000 0.282 229 K C 0.202 176.814 176.600 0.021 0.000 1.035 229 K CA -0.018 56.291 56.287 0.038 0.000 0.973 229 K CB 0.265 32.782 32.500 0.028 0.000 0.957 229 K HN 0.857 nan 8.250 nan 0.000 0.474 230 R N 2.906 123.422 120.500 0.027 0.000 2.799 230 R HA 0.515 4.855 4.340 0.000 0.000 0.270 230 R C -2.711 173.600 176.300 0.018 0.000 1.010 230 R CA -2.024 54.077 56.100 0.002 0.000 0.916 230 R CB -0.125 30.162 30.300 -0.022 0.000 1.228 230 R HN 0.369 nan 8.270 nan 0.000 0.469 231 P HA 0.016 nan 4.420 nan 0.000 0.266 231 P C -1.043 176.279 177.300 0.037 0.000 1.193 231 P CA -0.313 62.796 63.100 0.016 0.000 0.770 231 P CB 0.510 32.212 31.700 0.005 0.000 0.836 232 V N 4.239 124.173 119.914 0.032 0.000 2.349 232 V HA 0.158 4.279 4.120 0.000 0.000 0.284 232 V C -0.119 175.991 176.094 0.028 0.000 1.014 232 V CA -0.783 61.539 62.300 0.037 0.000 0.826 232 V CB 1.274 33.116 31.823 0.032 0.000 1.009 232 V HN 0.400 nan 8.190 nan 0.000 0.431 233 L N 6.685 127.926 121.223 0.030 0.000 2.360 233 L HA 0.369 4.709 4.340 0.000 0.000 0.276 233 L C 0.402 177.281 176.870 0.015 0.000 1.121 233 L CA 0.395 55.248 54.840 0.021 0.000 0.845 233 L CB 0.300 42.373 42.059 0.023 0.000 1.143 233 L HN 0.521 nan 8.230 nan 0.000 0.452 234 K N 4.349 124.756 120.400 0.013 0.000 2.185 234 K HA 0.622 4.942 4.320 0.000 0.000 0.271 234 K C -0.315 176.289 176.600 0.006 0.000 1.013 234 K CA -0.462 55.831 56.287 0.010 0.000 0.943 234 K CB 0.941 33.448 32.500 0.011 0.000 0.998 234 K HN 0.779 nan 8.250 nan 0.000 0.468 235 A N 1.505 124.327 122.820 0.003 0.000 2.293 235 A HA 0.088 4.408 4.320 0.000 0.000 0.302 235 A C 0.867 178.456 177.584 0.009 0.000 1.119 235 A CA -0.509 51.528 52.037 -0.000 0.000 0.823 235 A CB 0.629 19.625 19.000 -0.006 0.000 1.097 235 A HN 0.911 nan 8.150 nan 0.000 0.491 236 N N 0.435 119.143 118.700 0.013 0.000 2.084 236 N HA -0.138 4.602 4.740 0.000 0.000 0.190 236 N C 0.831 176.354 175.510 0.021 0.000 1.030 236 N CA 1.810 54.874 53.050 0.023 0.000 0.849 236 N CB 0.024 38.533 38.487 0.037 0.000 1.012 236 N HN 0.633 nan 8.380 nan 0.000 0.423 237 R N 0.374 120.885 120.500 0.020 0.000 2.547 237 R HA 0.287 4.627 4.340 0.000 0.000 0.280 237 R C -2.515 173.794 176.300 0.014 0.000 1.630 237 R CA -1.432 54.680 56.100 0.019 0.000 1.470 237 R CB 0.643 30.959 30.300 0.027 0.000 1.178 237 R HN 0.223 nan 8.270 nan 0.000 0.591 238 P HA 0.049 nan 4.420 nan 0.000 0.270 238 P C 0.096 177.401 177.300 0.009 0.000 1.223 238 P CA -0.340 62.764 63.100 0.007 0.000 0.785 238 P CB 1.075 32.779 31.700 0.006 0.000 0.923 239 V N 0.000 119.919 119.914 0.008 0.000 2.409 239 V HA 0.000 4.120 4.120 0.000 0.000 0.244 239 V CA 0.000 62.306 62.300 0.010 0.000 1.235 239 V CB 0.000 31.832 31.823 0.014 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556