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 2weh_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.307 175.328 -0.035 0.000 0.993 3 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 3 H CB 0.000 29.779 29.762 0.028 0.000 1.292 4 H N 0.795 119.982 119.070 0.194 0.000 2.500 4 H HA 0.079 4.681 4.556 0.077 0.000 0.351 4 H C 0.194 175.565 175.328 0.071 0.000 1.281 4 H CA -0.162 55.964 56.048 0.130 0.000 1.368 4 H CB 0.688 30.520 29.762 0.115 0.000 1.616 4 H HN 0.436 nan 8.280 nan 0.000 0.591 5 W N 0.913 122.323 121.300 0.184 0.000 2.170 5 W HA 0.388 5.093 4.660 0.074 0.000 0.342 5 W C -0.568 175.965 176.519 0.023 0.000 1.294 5 W CA -0.074 57.298 57.345 0.046 0.000 1.246 5 W CB -0.176 29.136 29.460 -0.246 0.000 1.156 5 W HN 0.620 nan 8.180 nan 0.000 0.572 6 G N 1.671 110.592 108.800 0.201 0.000 2.827 6 G HA2 0.387 4.393 3.960 0.076 0.000 0.202 6 G HA3 0.387 4.393 3.960 0.076 0.000 0.202 6 G C -1.648 173.226 174.900 -0.043 0.000 1.185 6 G CA -0.662 44.359 45.100 -0.132 0.000 0.920 6 G HN 0.467 nan 8.290 nan 0.000 0.550 7 Y N 0.867 121.168 120.300 0.003 0.000 2.707 7 Y HA 0.461 5.057 4.550 0.077 0.000 0.249 7 Y C 1.438 177.286 175.900 -0.086 0.000 1.166 7 Y CA -0.284 57.820 58.100 0.006 0.000 1.184 7 Y CB 1.020 39.461 38.460 -0.031 0.000 1.240 7 Y HN 0.634 nan 8.280 nan 0.000 0.547 8 G N 0.055 108.859 108.800 0.006 0.000 2.588 8 G HA2 0.147 4.153 3.960 0.076 0.000 0.281 8 G HA3 0.147 4.153 3.960 0.076 0.000 0.281 8 G C 0.842 175.730 174.900 -0.021 0.000 1.236 8 G CA -0.327 44.775 45.100 0.003 0.000 0.969 8 G HN 0.071 nan 8.290 nan 0.000 0.504 9 K N -0.975 119.387 120.400 -0.063 0.000 2.209 9 K HA -0.087 4.278 4.320 0.076 0.000 0.204 9 K C 1.779 178.173 176.600 -0.342 0.000 1.048 9 K CA 1.690 57.852 56.287 -0.208 0.000 0.940 9 K CB -0.340 31.987 32.500 -0.289 0.000 0.729 9 K HN 0.654 nan 8.250 nan 0.000 0.451 10 H N -1.554 117.469 119.070 -0.077 0.000 2.648 10 H HA 0.192 4.793 4.556 0.076 0.000 0.265 10 H C 0.146 175.085 175.328 -0.648 0.000 0.961 10 H CA 0.678 56.547 56.048 -0.298 0.000 1.185 10 H CB 0.349 30.016 29.762 -0.160 0.000 1.449 10 H HN 0.346 nan 8.280 nan 0.000 0.523 11 N N -0.413 118.166 118.700 -0.201 0.000 2.232 11 N HA 0.115 4.900 4.740 0.076 0.000 0.240 11 N C 0.569 176.217 175.510 0.229 0.000 1.307 11 N CA 0.161 53.182 53.050 -0.047 0.000 0.859 11 N CB 0.030 38.540 38.487 0.038 0.000 1.260 11 N HN 0.147 nan 8.380 nan 0.000 0.501 12 G N 1.148 110.032 108.800 0.140 0.000 2.563 12 G HA2 0.331 4.337 3.960 0.076 0.000 0.283 12 G HA3 0.331 4.337 3.960 0.076 0.000 0.283 12 G C -1.524 173.074 174.900 -0.503 0.000 1.309 12 G CA -1.255 43.836 45.100 -0.015 0.000 1.022 12 G HN -0.095 nan 8.290 nan 0.000 0.501 13 P HA -0.146 nan 4.420 nan 0.000 0.217 13 P C 1.598 178.416 177.300 -0.804 0.000 1.148 13 P CA 1.538 63.632 63.100 -1.678 0.000 0.834 13 P CB 0.197 31.255 31.700 -1.070 0.000 0.783 14 E N -1.947 117.991 120.200 -0.435 0.000 2.482 14 E HA -0.161 4.235 4.350 0.076 0.000 0.196 14 E C 1.346 177.834 176.600 -0.186 0.000 1.047 14 E CA 1.141 57.379 56.400 -0.270 0.000 0.869 14 E CB -1.281 28.262 29.700 -0.262 0.000 0.836 14 E HN 0.490 nan 8.360 nan 0.000 0.520 15 H N -1.240 117.805 119.070 -0.042 0.000 2.595 15 H HA 0.067 4.668 4.556 0.076 0.000 0.265 15 H C 0.947 176.383 175.328 0.179 0.000 0.953 15 H CA 0.235 56.329 56.048 0.078 0.000 1.197 15 H CB 0.100 29.915 29.762 0.089 0.000 1.438 15 H HN 0.185 nan 8.280 nan 0.000 0.531 16 W N 1.853 123.252 121.300 0.167 0.000 2.374 16 W HA -0.129 4.577 4.660 0.076 0.000 0.288 16 W C 2.409 179.011 176.519 0.138 0.000 1.218 16 W CA 1.295 58.731 57.345 0.152 0.000 1.245 16 W CB -1.204 28.282 29.460 0.043 0.000 1.126 16 W HN 0.570 nan 8.180 nan 0.000 0.545 17 H N -0.593 118.645 119.070 0.280 0.000 2.457 17 H HA -0.072 4.529 4.556 0.076 0.000 0.297 17 H C 1.841 177.230 175.328 0.102 0.000 1.092 17 H CA 1.927 58.075 56.048 0.167 0.000 1.309 17 H CB -0.633 29.176 29.762 0.077 0.000 1.382 17 H HN 0.026 nan 8.280 nan 0.000 0.535 18 K N 0.139 120.182 120.400 -0.596 0.000 2.057 18 K HA -0.122 4.243 4.320 0.076 0.000 0.207 18 K C 1.324 177.781 176.600 -0.238 0.000 1.049 18 K CA 1.563 57.601 56.287 -0.414 0.000 0.931 18 K CB 0.078 32.365 32.500 -0.355 0.000 0.714 18 K HN 0.417 nan 8.250 nan 0.000 0.440 19 D N -0.796 119.458 120.400 -0.244 0.000 2.305 19 D HA 0.018 4.704 4.640 0.076 0.000 0.206 19 D C -0.269 175.556 176.300 -0.791 0.000 0.974 19 D CA 0.755 54.440 54.000 -0.526 0.000 0.871 19 D CB 0.408 40.788 40.800 -0.700 0.000 0.947 19 D HN 0.037 nan 8.370 nan 0.000 0.516 20 F N 0.413 120.350 119.950 -0.022 0.000 2.660 20 F HA 0.268 4.842 4.527 0.078 0.000 0.352 20 F C -1.761 174.061 175.800 0.037 0.000 1.257 20 F CA -1.938 56.053 58.000 -0.015 0.000 1.200 20 F CB 1.809 40.766 39.000 -0.070 0.000 1.473 20 F HN -0.230 nan 8.300 nan 0.000 0.561 21 P HA -0.184 nan 4.420 nan 0.000 0.221 21 P C 1.977 179.357 177.300 0.134 0.000 1.145 21 P CA 1.256 64.432 63.100 0.127 0.000 0.795 21 P CB 0.582 32.322 31.700 0.066 0.000 0.775 22 I N -0.647 120.003 120.570 0.134 0.000 2.700 22 I HA -0.210 4.006 4.170 0.076 0.000 0.261 22 I C 1.971 178.158 176.117 0.117 0.000 1.219 22 I CA 0.687 62.051 61.300 0.108 0.000 1.463 22 I CB -0.251 37.804 38.000 0.093 0.000 1.092 22 I HN -0.113 nan 8.210 nan 0.000 0.452 23 A N 0.482 123.402 122.820 0.167 0.000 2.042 23 A HA -0.238 4.127 4.320 0.076 0.000 0.222 23 A C 1.923 179.574 177.584 0.112 0.000 1.167 23 A CA 1.598 53.739 52.037 0.173 0.000 0.649 23 A CB -0.367 18.801 19.000 0.280 0.000 0.809 23 A HN 0.494 nan 8.150 nan 0.000 0.457 24 K N -0.321 120.133 120.400 0.090 0.000 2.593 24 K HA 0.268 4.634 4.320 0.076 0.000 0.208 24 K C 0.872 177.496 176.600 0.040 0.000 1.051 24 K CA 0.088 56.398 56.287 0.038 0.000 1.111 24 K CB 0.638 33.145 32.500 0.010 0.000 0.849 24 K HN 0.387 nan 8.250 nan 0.000 0.479 25 G N 0.738 109.572 108.800 0.056 0.000 2.516 25 G HA2 -0.008 3.997 3.960 0.076 0.000 0.276 25 G HA3 -0.008 3.997 3.960 0.076 0.000 0.276 25 G C 0.534 175.462 174.900 0.048 0.000 1.390 25 G CA -0.295 44.835 45.100 0.051 0.000 1.050 25 G HN 0.078 nan 8.290 nan 0.000 0.519 26 E N -0.526 119.705 120.200 0.051 0.000 2.442 26 E HA 0.007 4.403 4.350 0.076 0.000 0.195 26 E C 1.198 177.843 176.600 0.075 0.000 1.030 26 E CA 0.304 56.736 56.400 0.053 0.000 0.869 26 E CB 0.302 30.030 29.700 0.047 0.000 0.857 26 E HN 0.624 nan 8.360 nan 0.000 0.505 27 R N 0.337 120.892 120.500 0.093 0.000 2.638 27 R HA 0.280 4.665 4.340 0.076 0.000 0.269 27 R C -0.152 176.246 176.300 0.162 0.000 1.393 27 R CA -0.416 55.765 56.100 0.136 0.000 1.531 27 R CB 0.321 30.703 30.300 0.136 0.000 1.327 27 R HN -0.242 nan 8.270 nan 0.000 0.709 28 Q N 0.866 120.748 119.800 0.136 0.000 2.260 28 Q HA 0.434 4.820 4.340 0.076 0.000 0.242 28 Q C -0.458 175.632 176.000 0.150 0.000 0.932 28 Q CA -0.195 55.685 55.803 0.128 0.000 0.891 28 Q CB 2.169 30.957 28.738 0.083 0.000 1.222 28 Q HN 0.357 nan 8.270 nan 0.000 0.453 29 S N 2.112 117.890 115.700 0.130 0.000 2.599 29 S HA 0.659 5.175 4.470 0.076 0.000 0.294 29 S C -2.333 172.231 174.600 -0.061 0.000 1.094 29 S CA -1.110 57.107 58.200 0.028 0.000 0.931 29 S CB 2.128 65.348 63.200 0.034 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.517 nan 4.420 nan 0.000 0.293 30 P C -0.981 176.129 177.300 -0.316 0.000 1.304 30 P CA -0.419 62.314 63.100 -0.612 0.000 0.767 30 P CB 0.557 31.727 31.700 -0.885 0.000 1.247 31 V N -4.663 115.064 119.914 -0.312 0.000 3.159 31 V HA 0.539 4.705 4.120 0.076 0.000 0.308 31 V C -0.828 175.192 176.094 -0.124 0.000 1.190 31 V CA -1.084 61.092 62.300 -0.206 0.000 1.037 31 V CB 1.398 32.998 31.823 -0.373 0.000 1.060 31 V HN 0.414 nan 8.190 nan 0.000 0.437 32 D N 0.796 121.122 120.400 -0.124 0.000 2.304 32 D HA 0.445 5.131 4.640 0.076 0.000 0.250 32 D C -0.489 175.706 176.300 -0.175 0.000 1.107 32 D CA 0.015 53.950 54.000 -0.109 0.000 0.885 32 D CB 1.006 41.749 40.800 -0.095 0.000 1.192 32 D HN 0.652 nan 8.370 nan 0.000 0.436 33 I N 3.570 124.010 120.570 -0.217 0.000 2.306 33 I HA 0.099 4.315 4.170 0.076 0.000 0.288 33 I C 0.115 176.027 176.117 -0.342 0.000 1.036 33 I CA -0.443 60.631 61.300 -0.377 0.000 1.221 33 I CB 0.959 38.566 38.000 -0.655 0.000 1.385 33 I HN 0.371 nan 8.210 nan 0.000 0.472 34 D N 5.593 125.850 120.400 -0.239 0.000 2.374 34 D HA 0.005 4.691 4.640 0.076 0.000 0.240 34 D C 1.362 177.566 176.300 -0.159 0.000 1.229 34 D CA -0.017 53.892 54.000 -0.151 0.000 0.895 34 D CB 1.225 41.978 40.800 -0.077 0.000 1.046 34 D HN 0.648 nan 8.370 nan 0.000 0.498 35 T N 1.513 115.956 114.554 -0.185 0.000 2.867 35 T HA -0.180 4.216 4.350 0.076 0.000 0.268 35 T C 1.579 176.185 174.700 -0.157 0.000 1.057 35 T CA 0.928 62.937 62.100 -0.152 0.000 1.136 35 T CB -0.170 68.623 68.868 -0.124 0.000 0.874 35 T HN 0.485 nan 8.240 nan 0.000 0.466 36 H N 0.890 119.976 119.070 0.027 0.000 2.462 36 H HA 0.103 4.705 4.556 0.077 0.000 0.292 36 H C 2.140 177.475 175.328 0.011 0.000 1.049 36 H CA 1.568 57.631 56.048 0.024 0.000 1.334 36 H CB -0.271 29.499 29.762 0.014 0.000 1.404 36 H HN 0.432 nan 8.280 nan 0.000 0.544 37 T N 0.378 114.976 114.554 0.073 0.000 3.051 37 T HA 0.225 4.621 4.350 0.076 0.000 0.255 37 T C 1.079 175.793 174.700 0.024 0.000 1.085 37 T CA 0.292 62.415 62.100 0.039 0.000 1.109 37 T CB -0.011 68.867 68.868 0.015 0.000 0.921 37 T HN 0.311 nan 8.240 nan 0.000 0.488 38 A N 1.894 124.723 122.820 0.015 0.000 2.462 38 A HA 0.490 4.856 4.320 0.076 0.000 0.243 38 A C 0.190 177.806 177.584 0.053 0.000 1.076 38 A CA -0.210 51.855 52.037 0.047 0.000 0.773 38 A CB 0.162 19.224 19.000 0.105 0.000 1.010 38 A HN 0.226 nan 8.150 nan 0.000 0.493 39 K N 2.031 122.460 120.400 0.048 0.000 2.265 39 K HA 0.344 4.710 4.320 0.076 0.000 0.267 39 K C -0.799 175.810 176.600 0.015 0.000 0.994 39 K CA -0.524 55.785 56.287 0.037 0.000 0.860 39 K CB 0.342 32.858 32.500 0.025 0.000 1.099 39 K HN 0.564 nan 8.250 nan 0.000 0.448 40 Y N 3.438 123.673 120.300 -0.109 0.000 2.805 40 Y HA 0.024 4.620 4.550 0.076 0.000 0.331 40 Y C -0.450 175.398 175.900 -0.087 0.000 1.241 40 Y CA 0.703 58.715 58.100 -0.148 0.000 1.546 40 Y CB 0.396 38.774 38.460 -0.136 0.000 1.248 40 Y HN 0.682 nan 8.280 nan 0.000 0.559 41 D N 9.109 129.022 120.400 -0.812 0.000 2.446 41 D HA 0.283 4.968 4.640 0.076 0.000 0.251 41 D C -2.230 173.593 176.300 -0.794 0.000 1.137 41 D CA -2.413 51.225 54.000 -0.605 0.000 0.890 41 D CB 1.479 42.117 40.800 -0.269 0.000 1.071 41 D HN 0.323 nan 8.370 nan 0.000 0.528 42 P HA -0.071 nan 4.420 nan 0.000 0.234 42 P C 1.014 178.192 177.300 -0.204 0.000 1.167 42 P CA 0.586 63.389 63.100 -0.496 0.000 0.763 42 P CB 0.124 31.761 31.700 -0.105 0.000 0.835 43 S N -1.711 113.878 115.700 -0.186 0.000 2.548 43 S HA 0.087 4.603 4.470 0.076 0.000 0.215 43 S C 0.751 175.311 174.600 -0.067 0.000 0.976 43 S CA -0.305 57.840 58.200 -0.092 0.000 0.908 43 S CB -0.993 62.166 63.200 -0.069 0.000 0.781 43 S HN 0.012 nan 8.310 nan 0.000 0.519 44 L N 2.984 124.151 121.223 -0.094 0.000 2.416 44 L HA 0.249 4.635 4.340 0.076 0.000 0.272 44 L C 0.669 177.546 176.870 0.013 0.000 1.161 44 L CA -0.330 54.502 54.840 -0.013 0.000 0.845 44 L CB 0.535 42.588 42.059 -0.010 0.000 1.119 44 L HN 0.215 nan 8.230 nan 0.000 0.464 45 K N 3.125 123.554 120.400 0.049 0.000 2.127 45 K HA 0.465 4.831 4.320 0.076 0.000 0.240 45 K C -2.431 174.227 176.600 0.096 0.000 1.024 45 K CA -1.855 54.459 56.287 0.046 0.000 0.918 45 K CB -0.159 32.353 32.500 0.021 0.000 1.108 45 K HN 0.213 nan 8.250 nan 0.000 0.485 46 P HA 0.135 nan 4.420 nan 0.000 0.271 46 P C -0.098 177.231 177.300 0.048 0.000 1.216 46 P CA -0.204 62.943 63.100 0.079 0.000 0.776 46 P CB 0.417 32.133 31.700 0.027 0.000 0.881 47 L N 1.553 122.806 121.223 0.050 0.000 2.467 47 L HA 0.189 4.575 4.340 0.076 0.000 0.270 47 L C 0.754 177.555 176.870 -0.115 0.000 1.205 47 L CA 0.474 55.253 54.840 -0.101 0.000 0.828 47 L CB 0.517 42.476 42.059 -0.167 0.000 1.101 47 L HN 0.383 nan 8.230 nan 0.000 0.479 48 S N 2.257 117.859 115.700 -0.164 0.000 2.733 48 S HA 0.454 4.970 4.470 0.076 0.000 0.307 48 S C -0.853 173.605 174.600 -0.237 0.000 1.127 48 S CA -0.704 57.400 58.200 -0.160 0.000 1.097 48 S CB 0.856 63.986 63.200 -0.117 0.000 1.003 48 S HN 0.262 nan 8.310 nan 0.000 0.477 49 V N 4.792 124.529 119.914 -0.295 0.000 2.333 49 V HA 0.458 4.624 4.120 0.076 0.000 0.274 49 V C 0.109 175.969 176.094 -0.391 0.000 1.028 49 V CA -0.556 61.450 62.300 -0.490 0.000 0.851 49 V CB 1.132 32.578 31.823 -0.628 0.000 1.000 49 V HN 0.838 nan 8.190 nan 0.000 0.456 50 S N 4.855 120.385 115.700 -0.283 0.000 2.475 50 S HA 0.443 4.959 4.470 0.076 0.000 0.249 50 S C -0.157 174.497 174.600 0.089 0.000 1.298 50 S CA -0.379 57.764 58.200 -0.094 0.000 1.125 50 S CB 0.110 63.287 63.200 -0.038 0.000 1.054 50 S HN 0.663 nan 8.310 nan 0.000 0.484 51 Y N 1.683 121.964 120.300 -0.032 0.000 2.467 51 Y HA 0.088 4.688 4.550 0.083 0.000 0.250 51 Y C 1.934 177.828 175.900 -0.011 0.000 1.155 51 Y CA -1.403 56.680 58.100 -0.028 0.000 1.249 51 Y CB -0.356 38.081 38.460 -0.039 0.000 1.146 51 Y HN 0.592 nan 8.280 nan 0.000 0.524 52 D N -0.130 120.344 120.400 0.124 0.000 2.158 52 D HA -0.268 4.418 4.640 0.076 0.000 0.197 52 D C 1.207 177.547 176.300 0.066 0.000 0.995 52 D CA 1.199 55.241 54.000 0.070 0.000 0.846 52 D CB -0.009 40.813 40.800 0.037 0.000 0.941 52 D HN 0.287 nan 8.370 nan 0.000 0.456 53 Q N 0.450 120.294 119.800 0.074 0.000 2.222 53 Q HA 0.346 4.732 4.340 0.076 0.000 0.206 53 Q C -0.255 175.798 176.000 0.089 0.000 0.877 53 Q CA -0.217 55.626 55.803 0.066 0.000 0.958 53 Q CB 0.496 29.266 28.738 0.053 0.000 1.075 53 Q HN 0.358 nan 8.270 nan 0.000 0.483 54 A N 0.060 122.945 122.820 0.108 0.000 2.540 54 A HA 0.244 4.610 4.320 0.076 0.000 0.239 54 A C -0.137 177.586 177.584 0.233 0.000 1.061 54 A CA 0.363 52.496 52.037 0.161 0.000 0.758 54 A CB 0.269 19.332 19.000 0.106 0.000 0.991 54 A HN 0.255 nan 8.150 nan 0.000 0.502 55 T N 2.796 117.529 114.554 0.298 0.000 2.963 55 T HA 0.437 4.833 4.350 0.076 0.000 0.343 55 T C 0.353 175.115 174.700 0.103 0.000 1.146 55 T CA -0.036 62.172 62.100 0.180 0.000 1.016 55 T CB 0.274 69.210 68.868 0.114 0.000 1.046 55 T HN 0.908 nan 8.240 nan 0.000 0.496 56 S N 2.997 118.628 115.700 -0.115 0.000 2.617 56 S HA 0.563 5.079 4.470 0.076 0.000 0.269 56 S C 0.804 175.244 174.600 -0.267 0.000 1.292 56 S CA -0.848 56.972 58.200 -0.634 0.000 1.010 56 S CB 0.992 63.819 63.200 -0.621 0.000 0.944 56 S HN 0.566 nan 8.310 nan 0.000 0.536 57 L N -0.094 120.984 121.223 -0.241 0.000 2.663 57 L HA 0.501 4.887 4.340 0.076 0.000 0.218 57 L C 1.053 177.899 176.870 -0.039 0.000 1.043 57 L CA -0.023 54.760 54.840 -0.096 0.000 0.876 57 L CB 0.259 42.280 42.059 -0.063 0.000 1.263 57 L HN 0.713 nan 8.230 nan 0.000 0.486 58 R N -0.013 120.460 120.500 -0.044 0.000 2.664 58 R HA 0.527 4.913 4.340 0.076 0.000 0.266 58 R C -2.084 174.174 176.300 -0.071 0.000 1.046 58 R CA -0.537 55.556 56.100 -0.012 0.000 0.885 58 R CB 2.725 33.001 30.300 -0.041 0.000 1.254 58 R HN -0.007 nan 8.270 nan 0.000 0.465 59 I N 4.987 125.485 120.570 -0.120 0.000 2.509 59 I HA 0.529 4.745 4.170 0.076 0.000 0.293 59 I C -1.516 174.511 176.117 -0.151 0.000 1.020 59 I CA -0.996 60.156 61.300 -0.246 0.000 1.088 59 I CB 1.613 39.253 38.000 -0.601 0.000 1.267 59 I HN 0.657 nan 8.210 nan 0.000 0.430 60 L N 6.116 127.286 121.223 -0.089 0.000 2.431 60 L HA 0.624 5.010 4.340 0.076 0.000 0.266 60 L C -1.470 175.411 176.870 0.018 0.000 0.978 60 L CA -0.687 54.125 54.840 -0.047 0.000 0.822 60 L CB 1.879 43.915 42.059 -0.039 0.000 1.310 60 L HN 0.561 nan 8.230 nan 0.000 0.409 61 N N 2.701 121.403 118.700 0.003 0.000 2.415 61 N HA 0.132 4.918 4.740 0.076 0.000 0.246 61 N C -0.161 175.352 175.510 0.006 0.000 1.078 61 N CA -0.243 52.831 53.050 0.040 0.000 0.942 61 N CB 0.685 39.176 38.487 0.008 0.000 1.140 61 N HN 0.887 nan 8.380 nan 0.000 0.501 62 N N 2.978 121.689 118.700 0.018 0.000 2.268 62 N HA 0.147 4.933 4.740 0.076 0.000 0.204 62 N C 1.002 176.404 175.510 -0.180 0.000 1.124 62 N CA 0.260 53.292 53.050 -0.031 0.000 0.838 62 N CB -0.025 38.487 38.487 0.043 0.000 0.994 62 N HN 0.603 nan 8.380 nan 0.000 0.489 63 G N -0.354 108.355 108.800 -0.152 0.000 2.179 63 G HA2 -0.340 3.666 3.960 0.076 0.000 0.260 63 G HA3 -0.340 3.666 3.960 0.076 0.000 0.260 63 G C 0.495 175.217 174.900 -0.297 0.000 0.977 63 G CA 0.760 45.715 45.100 -0.242 0.000 0.641 63 G HN 0.638 nan 8.290 nan 0.000 0.533 64 H N -0.563 118.609 119.070 0.171 0.000 3.091 64 H HA 0.677 5.279 4.556 0.076 0.000 0.249 64 H C 1.120 176.591 175.328 0.239 0.000 0.985 64 H CA 0.883 57.108 56.048 0.295 0.000 1.177 64 H CB 0.914 30.824 29.762 0.248 0.000 1.456 64 H HN 1.047 nan 8.280 nan 0.000 0.467 65 A N 0.470 123.421 122.820 0.218 0.000 2.467 65 A HA 0.486 4.852 4.320 0.076 0.000 0.301 65 A C -1.811 175.891 177.584 0.197 0.000 1.126 65 A CA -0.866 51.248 52.037 0.129 0.000 0.632 65 A CB 0.315 19.294 19.000 -0.036 0.000 1.331 65 A HN 0.174 nan 8.150 nan 0.000 0.482 66 F N 0.027 120.073 119.950 0.159 0.000 2.480 66 F HA 0.758 5.332 4.527 0.078 0.000 0.329 66 F C -0.310 175.505 175.800 0.024 0.000 1.091 66 F CA -0.931 57.081 58.000 0.021 0.000 0.972 66 F CB 1.201 40.140 39.000 -0.101 0.000 1.150 66 F HN 0.494 nan 8.300 nan 0.000 0.467 67 N N 1.562 120.311 118.700 0.082 0.000 2.372 67 N HA 0.533 5.319 4.740 0.076 0.000 0.291 67 N C -1.623 173.806 175.510 -0.134 0.000 1.024 67 N CA -0.933 52.093 53.050 -0.042 0.000 0.873 67 N CB 2.517 40.984 38.487 -0.034 0.000 1.206 67 N HN 0.414 nan 8.380 nan 0.000 0.486 68 V N 2.378 122.055 119.914 -0.396 0.000 2.383 68 V HA 0.194 4.360 4.120 0.076 0.000 0.275 68 V C -0.006 175.881 176.094 -0.346 0.000 1.036 68 V CA -0.330 61.656 62.300 -0.524 0.000 0.889 68 V CB 1.009 32.215 31.823 -1.028 0.000 0.985 68 V HN 0.663 nan 8.190 nan 0.000 0.459 69 E N 3.726 123.778 120.200 -0.246 0.000 2.214 69 E HA 0.640 5.036 4.350 0.076 0.000 0.274 69 E C -1.374 175.108 176.600 -0.196 0.000 0.977 69 E CA -0.398 55.948 56.400 -0.091 0.000 0.827 69 E CB 1.988 31.643 29.700 -0.075 0.000 1.130 69 E HN 0.485 nan 8.360 nan 0.000 0.394 70 F N 0.353 120.300 119.950 -0.005 0.000 2.598 70 F HA 0.194 4.771 4.527 0.082 0.000 0.327 70 F C 0.052 175.879 175.800 0.044 0.000 1.057 70 F CA -1.041 56.975 58.000 0.027 0.000 0.957 70 F CB 1.297 40.307 39.000 0.017 0.000 1.278 70 F HN 0.290 nan 8.300 nan 0.000 0.484 71 D N 1.193 121.726 120.400 0.221 0.000 2.336 71 D HA 0.119 4.804 4.640 0.076 0.000 0.249 71 D C -0.223 176.194 176.300 0.194 0.000 1.213 71 D CA -0.210 53.888 54.000 0.163 0.000 0.870 71 D CB 0.372 41.246 40.800 0.122 0.000 1.076 71 D HN 0.496 nan 8.370 nan 0.000 0.483 72 D N 1.150 121.684 120.400 0.224 0.000 2.643 72 D HA -0.025 4.661 4.640 0.076 0.000 0.244 72 D C 0.631 177.104 176.300 0.289 0.000 1.257 72 D CA -0.244 53.916 54.000 0.267 0.000 0.831 72 D CB -0.313 40.766 40.800 0.464 0.000 1.043 72 D HN 0.179 nan 8.370 nan 0.000 0.488 73 S N -1.422 114.397 115.700 0.198 0.000 2.556 73 S HA 0.143 4.659 4.470 0.076 0.000 0.216 73 S C 0.631 175.308 174.600 0.129 0.000 0.970 73 S CA -0.241 58.066 58.200 0.179 0.000 0.912 73 S CB 0.183 63.460 63.200 0.128 0.000 0.790 73 S HN 0.239 nan 8.310 nan 0.000 0.504 74 Q N 0.029 119.889 119.800 0.100 0.000 2.615 74 Q HA 0.361 4.747 4.340 0.076 0.000 0.298 74 Q C -1.844 174.171 176.000 0.025 0.000 1.023 74 Q CA -0.966 54.871 55.803 0.058 0.000 0.768 74 Q CB 0.950 29.718 28.738 0.049 0.000 1.500 74 Q HN 0.024 nan 8.270 nan 0.000 0.441 75 D N 1.409 121.808 120.400 -0.002 0.000 2.600 75 D HA 0.093 4.779 4.640 0.076 0.000 0.226 75 D C 0.099 176.402 176.300 0.004 0.000 1.119 75 D CA 0.501 54.486 54.000 -0.026 0.000 1.051 75 D CB 0.339 41.116 40.800 -0.039 0.000 1.106 75 D HN 0.282 nan 8.370 nan 0.000 0.491 76 K N 0.087 120.501 120.400 0.023 0.000 2.313 76 K HA 0.289 4.655 4.320 0.076 0.000 0.197 76 K C 0.365 177.003 176.600 0.063 0.000 1.061 76 K CA 0.173 56.489 56.287 0.047 0.000 0.980 76 K CB 0.914 33.456 32.500 0.069 0.000 0.888 76 K HN 0.155 nan 8.250 nan 0.000 0.502 77 A N 1.639 124.494 122.820 0.058 0.000 2.569 77 A HA 0.446 4.812 4.320 0.076 0.000 0.282 77 A C -0.790 176.891 177.584 0.162 0.000 1.165 77 A CA -0.708 51.405 52.037 0.127 0.000 0.747 77 A CB 0.728 19.701 19.000 -0.044 0.000 1.215 77 A HN -0.004 nan 8.150 nan 0.000 0.431 78 V N 0.621 120.634 119.914 0.164 0.000 2.864 78 V HA 0.921 5.087 4.120 0.076 0.000 0.314 78 V C -0.950 175.155 176.094 0.018 0.000 1.073 78 V CA -1.036 61.321 62.300 0.095 0.000 0.956 78 V CB 1.705 33.524 31.823 -0.007 0.000 1.023 78 V HN 0.915 nan 8.190 nan 0.000 0.435 79 L N 4.041 125.222 121.223 -0.070 0.000 2.322 79 L HA 0.848 5.234 4.340 0.076 0.000 0.281 79 L C -0.208 176.560 176.870 -0.169 0.000 1.014 79 L CA 0.070 54.745 54.840 -0.275 0.000 0.815 79 L CB 1.260 42.904 42.059 -0.692 0.000 1.247 79 L HN 1.111 nan 8.230 nan 0.000 0.421 80 K N 3.080 123.374 120.400 -0.176 0.000 2.466 80 K HA 0.930 5.296 4.320 0.076 0.000 0.277 80 K C -0.060 176.458 176.600 -0.136 0.000 1.039 80 K CA -0.493 55.729 56.287 -0.109 0.000 0.904 80 K CB 0.981 33.448 32.500 -0.054 0.000 1.506 80 K HN 0.945 nan 8.250 nan 0.000 0.441 81 G N -0.315 108.431 108.800 -0.090 0.000 2.553 81 G HA2 0.129 4.135 3.960 0.076 0.000 0.242 81 G HA3 0.129 4.135 3.960 0.076 0.000 0.242 81 G C 0.639 175.475 174.900 -0.107 0.000 1.277 81 G CA 0.555 45.608 45.100 -0.078 0.000 0.910 81 G HN 1.874 nan 8.290 nan 0.000 0.576 82 G N -0.759 108.006 108.800 -0.058 0.000 2.611 82 G HA2 -0.041 3.965 3.960 0.076 0.000 0.301 82 G HA3 -0.041 3.965 3.960 0.076 0.000 0.301 82 G C -0.508 174.403 174.900 0.018 0.000 1.233 82 G CA 1.745 46.831 45.100 -0.024 0.000 0.993 82 G HN 1.593 nan 8.290 nan 0.000 0.553 83 P HA 0.316 nan 4.420 nan 0.000 0.262 83 P C 0.597 177.874 177.300 -0.039 0.000 1.304 83 P CA 0.125 63.223 63.100 -0.002 0.000 0.859 83 P CB 0.049 31.762 31.700 0.021 0.000 1.310 84 L N 0.571 121.742 121.223 -0.086 0.000 2.350 84 L HA 0.335 4.721 4.340 0.076 0.000 0.275 84 L C 0.297 177.190 176.870 0.038 0.000 1.099 84 L CA -0.259 54.549 54.840 -0.054 0.000 0.808 84 L CB 0.507 42.457 42.059 -0.181 0.000 1.149 84 L HN -0.208 nan 8.230 nan 0.000 0.442 85 D N 2.373 122.836 120.400 0.106 0.000 2.308 85 D HA 0.565 5.250 4.640 0.076 0.000 0.242 85 D C 0.412 176.759 176.300 0.078 0.000 1.059 85 D CA 0.332 54.370 54.000 0.063 0.000 0.830 85 D CB 2.055 42.877 40.800 0.037 0.000 1.161 85 D HN 0.763 nan 8.370 nan 0.000 0.494 86 G N 1.807 110.619 108.800 0.021 0.000 2.660 86 G HA2 -0.146 3.860 3.960 0.076 0.000 0.247 86 G HA3 -0.146 3.860 3.960 0.076 0.000 0.247 86 G C -0.651 174.254 174.900 0.009 0.000 1.328 86 G CA -0.802 44.274 45.100 -0.039 0.000 0.884 86 G HN 0.473 nan 8.290 nan 0.000 0.531 87 T N 0.811 115.298 114.554 -0.113 0.000 2.792 87 T HA 0.619 5.015 4.350 0.076 0.000 0.280 87 T C -1.214 173.375 174.700 -0.185 0.000 0.990 87 T CA -0.069 61.986 62.100 -0.077 0.000 0.960 87 T CB 1.169 69.966 68.868 -0.119 0.000 0.939 87 T HN 0.512 nan 8.240 nan 0.000 0.439 88 Y N 2.057 122.249 120.300 -0.181 0.000 2.328 88 Y HA 0.452 5.047 4.550 0.075 0.000 0.336 88 Y C 0.852 176.630 175.900 -0.202 0.000 0.960 88 Y CA -1.100 56.884 58.100 -0.194 0.000 1.134 88 Y CB 1.150 39.533 38.460 -0.129 0.000 1.166 88 Y HN 0.343 nan 8.280 nan 0.000 0.464 89 R N 2.626 122.923 120.500 -0.339 0.000 2.390 89 R HA 0.285 4.671 4.340 0.076 0.000 0.291 89 R C -0.769 175.431 176.300 -0.166 0.000 1.070 89 R CA -1.021 54.882 56.100 -0.328 0.000 1.014 89 R CB 0.914 30.786 30.300 -0.714 0.000 1.007 89 R HN 0.516 nan 8.270 nan 0.000 0.466 90 L N 4.327 125.516 121.223 -0.057 0.000 2.462 90 L HA 0.030 4.416 4.340 0.076 0.000 0.272 90 L C 0.646 177.452 176.870 -0.107 0.000 1.166 90 L CA 0.872 55.536 54.840 -0.293 0.000 0.880 90 L CB 0.415 42.153 42.059 -0.536 0.000 1.142 90 L HN 0.783 nan 8.230 nan 0.000 0.473 91 I N 2.321 122.887 120.570 -0.007 0.000 3.883 91 I HA 0.209 4.425 4.170 0.076 0.000 0.305 91 I C -0.010 176.200 176.117 0.155 0.000 1.247 91 I CA 0.120 61.525 61.300 0.175 0.000 1.350 91 I CB 0.136 38.305 38.000 0.282 0.000 1.194 91 I HN 0.741 nan 8.210 nan 0.000 0.441 92 Q N 1.125 120.978 119.800 0.087 0.000 2.527 92 Q HA 0.206 4.592 4.340 0.076 0.000 0.280 92 Q C -2.030 174.059 176.000 0.149 0.000 0.977 92 Q CA -0.693 55.194 55.803 0.140 0.000 0.837 92 Q CB 2.154 30.918 28.738 0.044 0.000 1.454 92 Q HN 0.134 nan 8.270 nan 0.000 0.387 93 F N 1.313 121.343 119.950 0.134 0.000 2.593 93 F HA 0.847 5.401 4.527 0.046 0.000 0.320 93 F C -0.698 175.064 175.800 -0.064 0.000 1.060 93 F CA -0.612 57.362 58.000 -0.044 0.000 0.940 93 F CB 1.412 40.344 39.000 -0.113 0.000 1.268 93 F HN 0.660 nan 8.300 nan 0.000 0.475 94 H N -0.560 118.533 119.070 0.038 0.000 2.942 94 H HA 0.634 5.234 4.556 0.075 0.000 0.316 94 H C -2.157 172.936 175.328 -0.391 0.000 1.323 94 H CA -1.190 54.725 56.048 -0.223 0.000 1.144 94 H CB 1.663 31.320 29.762 -0.175 0.000 1.866 94 H HN 0.659 nan 8.280 nan 0.000 0.545 95 F N -0.398 119.490 119.950 -0.103 0.000 2.631 95 F HA 0.492 5.057 4.527 0.062 0.000 0.328 95 F C 0.136 175.943 175.800 0.012 0.000 1.067 95 F CA -0.683 57.361 58.000 0.073 0.000 0.969 95 F CB 1.875 41.056 39.000 0.302 0.000 1.332 95 F HN 0.396 nan 8.300 nan 0.000 0.490 96 H N 0.030 119.420 119.070 0.532 0.000 2.667 96 H HA 0.349 4.952 4.556 0.079 0.000 0.353 96 H C -1.528 174.108 175.328 0.515 0.000 1.072 96 H CA -0.908 55.342 56.048 0.337 0.000 1.214 96 H CB 2.116 32.041 29.762 0.272 0.000 1.600 96 H HN 0.814 nan 8.280 nan 0.000 0.527 97 W N 1.623 123.171 121.300 0.413 0.000 3.018 97 W HA 0.689 5.401 4.660 0.087 0.000 0.352 97 W C -0.855 175.868 176.519 0.341 0.000 1.230 97 W CA -1.349 56.197 57.345 0.334 0.000 1.162 97 W CB 0.535 30.213 29.460 0.363 0.000 1.483 97 W HN 0.686 nan 8.180 nan 0.000 0.584 98 G N -0.177 108.908 108.800 0.474 0.000 2.552 98 G HA2 0.417 4.423 3.960 0.076 0.000 0.324 98 G HA3 0.417 4.423 3.960 0.076 0.000 0.324 98 G C 0.304 175.440 174.900 0.393 0.000 1.217 98 G CA -0.414 44.912 45.100 0.376 0.000 0.989 98 G HN 0.934 nan 8.290 nan 0.000 0.490 99 S N -1.300 114.588 115.700 0.313 0.000 2.489 99 S HA 0.245 4.761 4.470 0.076 0.000 0.228 99 S C 0.613 175.324 174.600 0.184 0.000 0.995 99 S CA 0.281 58.627 58.200 0.243 0.000 0.934 99 S CB -0.338 62.986 63.200 0.207 0.000 0.771 99 S HN 0.327 nan 8.310 nan 0.000 0.522 100 L N 0.169 121.493 121.223 0.168 0.000 2.479 100 L HA 0.454 4.840 4.340 0.076 0.000 0.255 100 L C -0.254 176.667 176.870 0.085 0.000 1.026 100 L CA -0.847 54.059 54.840 0.109 0.000 0.842 100 L CB 1.429 43.542 42.059 0.091 0.000 1.444 100 L HN -0.240 nan 8.230 nan 0.000 0.409 101 D N 0.873 121.303 120.400 0.050 0.000 2.264 101 D HA -0.072 4.614 4.640 0.076 0.000 0.208 101 D C 1.707 178.008 176.300 0.002 0.000 0.966 101 D CA 1.341 55.358 54.000 0.030 0.000 0.864 101 D CB 0.053 40.861 40.800 0.012 0.000 0.933 101 D HN 0.810 nan 8.370 nan 0.000 0.499 102 G N 0.083 108.879 108.800 -0.006 0.000 2.956 102 G HA2 -0.016 3.990 3.960 0.076 0.000 0.207 102 G HA3 -0.016 3.990 3.960 0.076 0.000 0.207 102 G C 0.469 175.316 174.900 -0.089 0.000 1.162 102 G CA 0.066 45.138 45.100 -0.048 0.000 0.796 102 G HN 0.382 nan 8.290 nan 0.000 0.527 103 Q N -3.814 115.931 119.800 -0.092 0.000 2.630 103 Q HA 0.575 4.960 4.340 0.076 0.000 0.295 103 Q C 0.109 175.933 176.000 -0.294 0.000 0.944 103 Q CA -0.476 55.168 55.803 -0.265 0.000 0.766 103 Q CB 1.201 29.828 28.738 -0.185 0.000 1.471 103 Q HN 0.449 nan 8.270 nan 0.000 0.416 104 G N 0.464 108.798 108.800 -0.776 0.000 3.345 104 G HA2 -0.171 3.835 3.960 0.076 0.000 0.199 104 G HA3 -0.171 3.835 3.960 0.076 0.000 0.199 104 G C 0.104 174.796 174.900 -0.347 0.000 1.057 104 G CA 0.094 44.908 45.100 -0.477 0.000 0.865 104 G HN 1.203 nan 8.290 nan 0.000 0.449 105 S N 0.407 115.978 115.700 -0.215 0.000 2.614 105 S HA 0.629 5.145 4.470 0.076 0.000 0.265 105 S C 0.815 175.429 174.600 0.023 0.000 1.303 105 S CA 0.617 58.880 58.200 0.106 0.000 1.000 105 S CB 2.106 65.533 63.200 0.379 0.000 0.935 105 S HN 0.361 nan 8.310 nan 0.000 0.551 106 E N 0.395 120.709 120.200 0.190 0.000 2.094 106 E HA 0.053 4.449 4.350 0.076 0.000 0.193 106 E C -0.110 176.495 176.600 0.009 0.000 0.950 106 E CA 0.343 56.811 56.400 0.113 0.000 0.842 106 E CB -0.193 29.517 29.700 0.017 0.000 0.816 106 E HN 0.768 nan 8.360 nan 0.000 0.465 107 H N 0.789 119.974 119.070 0.192 0.000 2.690 107 H HA 0.103 4.704 4.556 0.075 0.000 0.365 107 H C 0.127 175.627 175.328 0.288 0.000 1.142 107 H CA 0.523 56.695 56.048 0.206 0.000 1.417 107 H CB 0.859 30.767 29.762 0.243 0.000 1.446 107 H HN 0.047 nan 8.280 nan 0.000 0.599 108 T N -0.978 113.703 114.554 0.212 0.000 2.916 108 T HA 0.616 5.012 4.350 0.076 0.000 0.292 108 T C -0.795 173.878 174.700 -0.045 0.000 1.064 108 T CA -1.031 61.090 62.100 0.034 0.000 1.011 108 T CB 1.301 70.142 68.868 -0.044 0.000 1.152 108 T HN 0.270 nan 8.240 nan 0.000 0.510 109 V N 2.266 122.091 119.914 -0.148 0.000 2.376 109 V HA 0.345 4.511 4.120 0.076 0.000 0.287 109 V C -0.500 175.504 176.094 -0.150 0.000 1.015 109 V CA -0.626 61.563 62.300 -0.185 0.000 0.834 109 V CB 0.774 32.519 31.823 -0.130 0.000 1.001 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.873 125.186 120.400 -0.145 0.000 2.701 110 D HA -0.186 4.500 4.640 0.076 0.000 0.235 110 D C 1.085 177.334 176.300 -0.085 0.000 1.155 110 D CA 1.015 54.962 54.000 -0.090 0.000 0.649 110 D CB -0.425 40.344 40.800 -0.053 0.000 1.050 110 D HN 0.833 nan 8.370 nan 0.000 0.425 111 K N -2.741 117.601 120.400 -0.096 0.000 3.587 111 K HA -0.248 4.118 4.320 0.076 0.000 0.294 111 K C 0.582 177.109 176.600 -0.121 0.000 1.279 111 K CA 1.240 57.474 56.287 -0.088 0.000 1.004 111 K CB -1.305 31.157 32.500 -0.064 0.000 1.276 111 K HN 0.554 nan 8.250 nan 0.000 0.459 112 K N 2.671 122.972 120.400 -0.164 0.000 2.379 112 K HA 0.091 4.457 4.320 0.076 0.000 0.284 112 K C -0.435 175.990 176.600 -0.292 0.000 1.044 112 K CA 0.276 56.410 56.287 -0.254 0.000 0.974 112 K CB 0.426 32.718 32.500 -0.348 0.000 0.962 112 K HN 0.008 nan 8.250 nan 0.000 0.474 113 K N 3.642 123.872 120.400 -0.284 0.000 2.183 113 K HA 0.179 4.545 4.320 0.076 0.000 0.274 113 K C -0.820 175.601 176.600 -0.299 0.000 1.009 113 K CA -0.559 55.573 56.287 -0.259 0.000 0.888 113 K CB 0.860 33.184 32.500 -0.292 0.000 1.078 113 K HN 0.377 nan 8.250 nan 0.000 0.459 114 Y N 0.022 120.208 120.300 -0.191 0.000 2.458 114 Y HA 0.196 4.793 4.550 0.077 0.000 0.322 114 Y C 1.412 177.287 175.900 -0.042 0.000 1.259 114 Y CA -0.120 57.919 58.100 -0.102 0.000 1.302 114 Y CB 1.269 39.705 38.460 -0.041 0.000 1.314 114 Y HN 0.747 nan 8.280 nan 0.000 0.509 115 A N 1.036 123.974 122.820 0.197 0.000 2.015 115 A HA 0.343 4.709 4.320 0.076 0.000 0.219 115 A C 0.708 178.416 177.584 0.206 0.000 1.163 115 A CA 1.644 53.761 52.037 0.134 0.000 0.646 115 A CB -0.540 18.523 19.000 0.104 0.000 0.806 115 A HN 0.760 nan 8.150 nan 0.000 0.448 116 A N -1.784 121.210 122.820 0.291 0.000 2.566 116 A HA 0.645 5.010 4.320 0.076 0.000 0.290 116 A C -1.044 176.792 177.584 0.419 0.000 1.071 116 A CA -0.160 52.114 52.037 0.396 0.000 0.658 116 A CB 0.652 19.913 19.000 0.435 0.000 1.285 116 A HN 0.241 nan 8.150 nan 0.000 0.427 117 E N 0.226 120.691 120.200 0.441 0.000 2.291 117 E HA 0.498 4.894 4.350 0.076 0.000 0.276 117 E C -1.917 174.787 176.600 0.173 0.000 0.896 117 E CA -0.644 55.928 56.400 0.287 0.000 0.774 117 E CB 1.643 31.483 29.700 0.233 0.000 1.227 117 E HN 0.835 nan 8.360 nan 0.000 0.413 118 L N 4.641 125.905 121.223 0.068 0.000 2.326 118 L HA 0.396 4.781 4.340 0.076 0.000 0.278 118 L C -1.339 175.459 176.870 -0.119 0.000 1.092 118 L CA 0.079 54.755 54.840 -0.273 0.000 0.810 118 L CB 0.813 42.676 42.059 -0.326 0.000 1.153 118 L HN 0.617 nan 8.230 nan 0.000 0.439 119 H N 5.441 124.360 119.070 -0.253 0.000 2.587 119 H HA 0.467 5.069 4.556 0.077 0.000 0.325 119 H C -1.080 174.112 175.328 -0.226 0.000 1.012 119 H CA -0.869 55.082 56.048 -0.161 0.000 1.213 119 H CB 1.372 31.044 29.762 -0.149 0.000 1.431 119 H HN 0.486 nan 8.280 nan 0.000 0.492 120 L N 4.579 125.826 121.223 0.040 0.000 2.262 120 L HA 0.283 4.669 4.340 0.076 0.000 0.288 120 L C -0.493 176.333 176.870 -0.073 0.000 1.035 120 L CA -0.637 54.202 54.840 -0.001 0.000 0.820 120 L CB 1.279 43.380 42.059 0.070 0.000 1.204 120 L HN 0.365 nan 8.230 nan 0.000 0.424 121 V N 2.856 122.685 119.914 -0.142 0.000 2.394 121 V HA 0.393 4.559 4.120 0.076 0.000 0.282 121 V C -0.593 175.411 176.094 -0.149 0.000 1.031 121 V CA -0.645 61.649 62.300 -0.010 0.000 0.881 121 V CB 1.040 32.955 31.823 0.154 0.000 0.982 121 V HN 0.639 nan 8.190 nan 0.000 0.451 122 H N 3.572 122.720 119.070 0.129 0.000 2.600 122 H HA 0.571 5.174 4.556 0.078 0.000 0.357 122 H C -0.735 174.811 175.328 0.363 0.000 1.106 122 H CA -0.648 55.500 56.048 0.166 0.000 1.193 122 H CB 1.448 31.255 29.762 0.075 0.000 1.594 122 H HN 0.789 nan 8.280 nan 0.000 0.526 123 W N 1.716 123.255 121.300 0.399 0.000 2.606 123 W HA 0.418 5.123 4.660 0.074 0.000 0.332 123 W C -0.565 175.998 176.519 0.073 0.000 1.052 123 W CA -0.945 56.585 57.345 0.308 0.000 1.223 123 W CB 0.817 30.457 29.460 0.300 0.000 1.383 123 W HN 0.464 nan 8.180 nan 0.000 0.524 124 N N 3.408 122.107 118.700 -0.001 0.000 2.429 124 N HA -0.035 4.751 4.740 0.076 0.000 0.271 124 N C 0.516 175.947 175.510 -0.133 0.000 1.272 124 N CA 0.663 53.352 53.050 -0.600 0.000 0.921 124 N CB 0.749 38.920 38.487 -0.528 0.000 1.128 124 N HN 0.535 nan 8.380 nan 0.000 0.481 128 Y N 1.625 121.978 120.300 0.088 0.000 2.485 128 Y HA 0.355 4.950 4.550 0.075 0.000 0.260 128 Y C 1.744 177.684 175.900 0.066 0.000 1.173 128 Y CA 0.460 58.595 58.100 0.058 0.000 1.252 128 Y CB 1.144 39.617 38.460 0.022 0.000 1.123 128 Y HN 0.437 nan 8.280 nan 0.000 0.524 129 G N 0.744 109.715 108.800 0.285 0.000 2.562 129 G HA2 -0.380 3.626 3.960 0.076 0.000 0.241 129 G HA3 -0.380 3.626 3.960 0.076 0.000 0.241 129 G C 0.073 174.966 174.900 -0.012 0.000 1.120 129 G CA 1.043 46.268 45.100 0.209 0.000 0.673 129 G HN 0.511 nan 8.290 nan 0.000 0.519 130 D N -2.120 118.092 120.400 -0.313 0.000 2.626 130 D HA 0.568 5.254 4.640 0.076 0.000 0.278 130 D C 0.616 176.338 176.300 -0.965 0.000 1.211 130 D CA -0.322 53.153 54.000 -0.875 0.000 0.903 130 D CB -0.145 40.414 40.800 -0.402 0.000 1.408 130 D HN 0.244 nan 8.370 nan 0.000 0.454 131 F N 0.739 119.957 119.950 -1.219 0.000 2.134 131 F HA 0.126 4.702 4.527 0.081 0.000 0.299 131 F C 2.132 177.730 175.800 -0.337 0.000 1.097 131 F CA 2.390 59.929 58.000 -0.768 0.000 1.264 131 F CB -0.470 38.201 39.000 -0.548 0.000 1.001 131 F HN 0.490 nan 8.300 nan 0.000 0.479 132 G N 0.520 109.188 108.800 -0.220 0.000 2.422 132 G HA2 -0.222 3.784 3.960 0.076 0.000 0.218 132 G HA3 -0.222 3.784 3.960 0.076 0.000 0.218 132 G C 1.780 176.526 174.900 -0.256 0.000 1.146 132 G CA 0.675 45.657 45.100 -0.197 0.000 0.769 132 G HN 0.225 nan 8.290 nan 0.000 0.547 133 K N 0.736 120.998 120.400 -0.230 0.000 2.062 133 K HA 0.123 4.489 4.320 0.076 0.000 0.205 133 K C 2.952 179.381 176.600 -0.285 0.000 1.051 133 K CA 0.944 57.112 56.287 -0.198 0.000 0.941 133 K CB -0.557 31.883 32.500 -0.100 0.000 0.719 133 K HN 0.240 nan 8.250 nan 0.000 0.440 134 A N 1.805 124.478 122.820 -0.245 0.000 1.917 134 A HA -0.168 4.198 4.320 0.076 0.000 0.219 134 A C 2.345 179.732 177.584 -0.329 0.000 1.182 134 A CA 2.271 54.190 52.037 -0.196 0.000 0.633 134 A CB -0.979 18.078 19.000 0.094 0.000 0.819 134 A HN 0.195 nan 8.150 nan 0.000 0.448 135 V N -2.636 117.015 119.914 -0.439 0.000 2.913 135 V HA -0.190 3.976 4.120 0.076 0.000 0.260 135 V C 1.669 177.610 176.094 -0.255 0.000 1.098 135 V CA 1.971 64.043 62.300 -0.379 0.000 1.121 135 V CB -1.056 30.475 31.823 -0.487 0.000 0.714 135 V HN 0.638 nan 8.190 nan 0.000 0.487 136 Q N 0.117 119.755 119.800 -0.271 0.000 2.444 136 Q HA 0.152 4.538 4.340 0.076 0.000 0.206 136 Q C 0.034 175.886 176.000 -0.246 0.000 0.948 136 Q CA 0.236 55.908 55.803 -0.217 0.000 0.946 136 Q CB 0.197 28.814 28.738 -0.201 0.000 1.027 136 Q HN 0.673 nan 8.270 nan 0.000 0.513 137 Q N 0.022 119.631 119.800 -0.317 0.000 2.345 137 Q HA 0.216 4.602 4.340 0.076 0.000 0.268 137 Q C -1.952 173.962 176.000 -0.144 0.000 1.054 137 Q CA -2.227 53.382 55.803 -0.324 0.000 0.835 137 Q CB 1.345 29.638 28.738 -0.741 0.000 1.339 137 Q HN -0.107 nan 8.270 nan 0.000 0.447 138 P HA -0.130 nan 4.420 nan 0.000 0.220 138 P C 0.058 177.387 177.300 0.048 0.000 1.148 138 P CA 1.302 64.403 63.100 0.002 0.000 0.803 138 P CB 0.329 32.042 31.700 0.023 0.000 0.782 139 D N -1.290 119.175 120.400 0.108 0.000 2.892 139 D HA 0.189 4.875 4.640 0.076 0.000 0.291 139 D C 1.405 177.900 176.300 0.326 0.000 1.341 139 D CA -0.621 53.501 54.000 0.202 0.000 0.844 139 D CB -0.770 40.168 40.800 0.229 0.000 1.093 139 D HN 0.023 nan 8.370 nan 0.000 0.480 140 G N -0.008 108.911 108.800 0.200 0.000 2.492 140 G HA2 0.181 4.187 3.960 0.076 0.000 0.214 140 G HA3 0.181 4.187 3.960 0.076 0.000 0.214 140 G C 0.581 175.678 174.900 0.327 0.000 1.147 140 G CA 0.126 45.361 45.100 0.224 0.000 0.809 140 G HN 0.283 nan 8.290 nan 0.000 0.533 141 L N -0.113 121.264 121.223 0.257 0.000 2.323 141 L HA 0.756 5.142 4.340 0.076 0.000 0.265 141 L C -0.707 176.209 176.870 0.076 0.000 1.012 141 L CA -1.166 53.831 54.840 0.261 0.000 0.820 141 L CB 2.423 44.535 42.059 0.088 0.000 1.334 141 L HN 0.027 nan 8.230 nan 0.000 0.427 142 A N 1.829 124.616 122.820 -0.054 0.000 2.357 142 A HA 0.699 5.065 4.320 0.076 0.000 0.295 142 A C -1.041 176.371 177.584 -0.286 0.000 1.121 142 A CA -0.418 51.353 52.037 -0.443 0.000 0.742 142 A CB 1.387 19.787 19.000 -1.000 0.000 1.181 142 A HN 0.330 nan 8.150 nan 0.000 0.454 143 V N 3.304 122.889 119.914 -0.548 0.000 2.398 143 V HA 0.354 4.520 4.120 0.076 0.000 0.286 143 V C -0.314 175.576 176.094 -0.340 0.000 1.026 143 V CA -0.560 61.426 62.300 -0.522 0.000 0.868 143 V CB 1.381 32.489 31.823 -1.191 0.000 0.982 143 V HN 0.799 nan 8.190 nan 0.000 0.443 144 L N 5.272 126.458 121.223 -0.061 0.000 2.283 144 L HA 0.704 5.090 4.340 0.076 0.000 0.287 144 L C 0.662 177.597 176.870 0.109 0.000 1.073 144 L CA 0.450 55.287 54.840 -0.005 0.000 0.822 144 L CB 0.567 42.645 42.059 0.031 0.000 1.186 144 L HN 0.721 nan 8.230 nan 0.000 0.436 145 G N 6.512 115.414 108.800 0.170 0.000 2.332 145 G HA2 0.613 4.619 3.960 0.076 0.000 0.310 145 G HA3 0.613 4.619 3.960 0.076 0.000 0.310 145 G C -0.810 174.054 174.900 -0.060 0.000 1.123 145 G CA -0.430 44.809 45.100 0.233 0.000 0.873 145 G HN 0.598 nan 8.290 nan 0.000 0.460 146 I N 1.839 122.353 120.570 -0.093 0.000 2.478 146 I HA 0.265 4.481 4.170 0.076 0.000 0.287 146 I C -0.821 175.215 176.117 -0.134 0.000 1.042 146 I CA -0.658 60.557 61.300 -0.142 0.000 1.067 146 I CB 2.007 39.989 38.000 -0.030 0.000 1.233 146 I HN 0.249 nan 8.210 nan 0.000 0.431 147 F N 5.922 125.842 119.950 -0.050 0.000 2.471 147 F HA 0.328 4.901 4.527 0.076 0.000 0.353 147 F C 0.025 175.760 175.800 -0.108 0.000 1.113 147 F CA -0.253 57.631 58.000 -0.192 0.000 1.262 147 F CB 0.466 38.977 39.000 -0.816 0.000 1.146 147 F HN 0.154 nan 8.300 nan 0.000 0.578 148 L N 3.388 124.754 121.223 0.238 0.000 2.322 148 L HA 0.453 4.839 4.340 0.076 0.000 0.281 148 L C -0.224 176.797 176.870 0.251 0.000 1.014 148 L CA -0.898 54.062 54.840 0.201 0.000 0.815 148 L CB 1.681 43.858 42.059 0.197 0.000 1.247 148 L HN 0.587 nan 8.230 nan 0.000 0.421 149 K N 1.602 122.132 120.400 0.217 0.000 2.281 149 K HA 0.793 5.159 4.320 0.076 0.000 0.242 149 K C -1.173 175.484 176.600 0.095 0.000 0.971 149 K CA -0.888 55.527 56.287 0.213 0.000 0.834 149 K CB 2.052 34.705 32.500 0.255 0.000 1.181 149 K HN 0.176 nan 8.250 nan 0.000 0.435 150 V N 1.642 121.590 119.914 0.057 0.000 2.432 150 V HA 0.468 4.634 4.120 0.076 0.000 0.275 150 V C 0.438 176.541 176.094 0.015 0.000 1.043 150 V CA 0.687 62.993 62.300 0.012 0.000 0.925 150 V CB 0.537 32.355 31.823 -0.007 0.000 0.985 150 V HN 1.114 nan 8.190 nan 0.000 0.466 151 G N 3.745 112.549 108.800 0.007 0.000 3.331 151 G HA2 0.240 4.246 3.960 0.076 0.000 0.153 151 G HA3 0.240 4.246 3.960 0.076 0.000 0.153 151 G C 0.016 174.917 174.900 0.002 0.000 1.216 151 G CA 0.398 45.503 45.100 0.009 0.000 1.426 151 G HN 0.833 nan 8.290 nan 0.000 0.705 152 S N 0.605 116.309 115.700 0.008 0.000 2.592 152 S HA 0.658 5.174 4.470 0.076 0.000 0.271 152 S C 0.533 175.135 174.600 0.003 0.000 1.326 152 S CA 0.605 58.808 58.200 0.005 0.000 1.024 152 S CB 1.208 64.414 63.200 0.010 0.000 0.921 152 S HN 1.743 nan 8.310 nan 0.000 0.527 153 A N 1.849 124.670 122.820 0.000 0.000 2.445 153 A HA 0.448 4.814 4.320 0.076 0.000 0.242 153 A C 0.254 177.849 177.584 0.017 0.000 1.075 153 A CA -0.389 51.647 52.037 -0.001 0.000 0.777 153 A CB -0.073 18.926 19.000 -0.001 0.000 1.013 153 A HN 0.814 nan 8.150 nan 0.000 0.493 154 K N 2.811 123.226 120.400 0.025 0.000 2.264 154 K HA 0.442 4.808 4.320 0.076 0.000 0.277 154 K C -2.244 174.399 176.600 0.073 0.000 1.067 154 K CA -2.184 54.135 56.287 0.054 0.000 0.900 154 K CB 1.061 33.605 32.500 0.074 0.000 1.124 154 K HN 0.292 nan 8.250 nan 0.000 0.469 155 P HA -0.042 nan 4.420 nan 0.000 0.218 155 P C 0.787 178.159 177.300 0.119 0.000 1.149 155 P CA 0.857 64.001 63.100 0.075 0.000 0.817 155 P CB 0.334 32.066 31.700 0.053 0.000 0.785 156 G N -0.627 108.252 108.800 0.131 0.000 2.744 156 G HA2 -0.134 3.872 3.960 0.076 0.000 0.211 156 G HA3 -0.134 3.872 3.960 0.076 0.000 0.211 156 G C 1.212 176.334 174.900 0.370 0.000 1.143 156 G CA 0.036 45.249 45.100 0.188 0.000 0.788 156 G HN 0.212 nan 8.290 nan 0.000 0.534 157 L N -0.025 121.377 121.223 0.298 0.000 2.446 157 L HA 0.254 4.640 4.340 0.076 0.000 0.219 157 L C 2.469 179.505 176.870 0.276 0.000 1.116 157 L CA 1.071 56.115 54.840 0.340 0.000 0.844 157 L CB 0.032 42.222 42.059 0.219 0.000 0.970 157 L HN 0.217 nan 8.230 nan 0.000 0.457 158 Q N 0.035 119.964 119.800 0.216 0.000 2.167 158 Q HA -0.190 4.196 4.340 0.076 0.000 0.202 158 Q C 2.052 178.155 176.000 0.173 0.000 0.970 158 Q CA 1.702 57.593 55.803 0.146 0.000 0.855 158 Q CB -0.043 28.755 28.738 0.100 0.000 0.911 158 Q HN 0.450 nan 8.270 nan 0.000 0.438 159 K N -0.974 119.590 120.400 0.274 0.000 2.147 159 K HA -0.081 4.285 4.320 0.076 0.000 0.205 159 K C 1.863 178.656 176.600 0.322 0.000 1.049 159 K CA 1.263 57.732 56.287 0.303 0.000 0.936 159 K CB 0.054 32.799 32.500 0.409 0.000 0.722 159 K HN 0.090 nan 8.250 nan 0.000 0.446 160 V N 0.637 120.692 119.914 0.235 0.000 2.379 160 V HA -0.176 3.990 4.120 0.076 0.000 0.245 160 V C 2.188 178.185 176.094 -0.162 0.000 1.044 160 V CA 1.248 63.514 62.300 -0.057 0.000 1.036 160 V CB -0.136 31.700 31.823 0.022 0.000 0.664 160 V HN 0.055 nan 8.190 nan 0.000 0.453 161 V N 0.174 120.076 119.914 -0.021 0.000 2.407 161 V HA -0.226 3.940 4.120 0.076 0.000 0.248 161 V C 2.141 178.179 176.094 -0.094 0.000 1.055 161 V CA 2.058 64.323 62.300 -0.057 0.000 1.049 161 V CB -0.580 31.247 31.823 0.007 0.000 0.662 161 V HN 0.557 nan 8.190 nan 0.000 0.455 162 D N -0.728 119.654 120.400 -0.030 0.000 2.312 162 D HA -0.060 4.625 4.640 0.076 0.000 0.211 162 D C 1.842 178.112 176.300 -0.051 0.000 0.964 162 D CA 0.726 54.711 54.000 -0.025 0.000 0.877 162 D CB 0.363 41.178 40.800 0.026 0.000 0.924 162 D HN 0.339 nan 8.370 nan 0.000 0.515 163 V N 0.596 120.453 119.914 -0.095 0.000 3.406 163 V HA -0.003 4.163 4.120 0.076 0.000 0.263 163 V C 2.071 178.015 176.094 -0.249 0.000 1.172 163 V CA 0.347 62.564 62.300 -0.138 0.000 1.140 163 V CB -0.112 31.626 31.823 -0.143 0.000 0.784 163 V HN 0.151 nan 8.190 nan 0.000 0.467 164 L N -0.437 120.593 121.223 -0.320 0.000 2.191 164 L HA -0.138 4.248 4.340 0.076 0.000 0.212 164 L C 2.141 178.869 176.870 -0.236 0.000 1.103 164 L CA 1.373 55.981 54.840 -0.386 0.000 0.769 164 L CB -0.679 41.104 42.059 -0.459 0.000 0.908 164 L HN 0.325 nan 8.230 nan 0.000 0.438 165 D N -0.190 120.112 120.400 -0.162 0.000 2.218 165 D HA -0.137 4.549 4.640 0.076 0.000 0.204 165 D C 2.298 178.540 176.300 -0.098 0.000 0.976 165 D CA 1.627 55.563 54.000 -0.108 0.000 0.853 165 D CB 0.071 40.825 40.800 -0.077 0.000 0.939 165 D HN 0.387 nan 8.370 nan 0.000 0.481 166 S N 0.063 115.696 115.700 -0.112 0.000 2.528 166 S HA -0.007 4.509 4.470 0.076 0.000 0.219 166 S C 1.431 175.970 174.600 -0.102 0.000 0.985 166 S CA -0.218 57.928 58.200 -0.091 0.000 0.914 166 S CB -0.373 62.780 63.200 -0.078 0.000 0.776 166 S HN 0.405 nan 8.310 nan 0.000 0.526 167 I N -2.132 118.354 120.570 -0.139 0.000 3.176 167 I HA 0.508 4.724 4.170 0.076 0.000 0.339 167 I C 1.052 177.103 176.117 -0.110 0.000 1.505 167 I CA -0.740 60.483 61.300 -0.129 0.000 0.969 167 I CB 0.466 38.362 38.000 -0.172 0.000 1.636 167 I HN -0.061 nan 8.210 nan 0.000 0.523 168 K N 1.724 122.070 120.400 -0.090 0.000 2.103 168 K HA -0.061 4.305 4.320 0.076 0.000 0.207 168 K C 0.691 177.263 176.600 -0.045 0.000 1.048 168 K CA 1.883 58.127 56.287 -0.072 0.000 0.930 168 K CB 0.109 32.575 32.500 -0.056 0.000 0.716 168 K HN 0.703 nan 8.250 nan 0.000 0.444 169 T N -1.782 112.749 114.554 -0.039 0.000 2.924 169 T HA 0.252 4.648 4.350 0.076 0.000 0.291 169 T C -0.694 173.990 174.700 -0.027 0.000 1.045 169 T CA -1.108 60.977 62.100 -0.024 0.000 1.015 169 T CB 1.983 70.838 68.868 -0.022 0.000 1.103 169 T HN 0.057 nan 8.240 nan 0.000 0.496 170 K N 0.169 120.555 120.400 -0.024 0.000 2.511 170 K HA 0.305 4.671 4.320 0.076 0.000 0.280 170 K C 1.417 177.988 176.600 -0.049 0.000 1.008 170 K CA 1.397 57.657 56.287 -0.044 0.000 1.050 170 K CB -0.611 31.849 32.500 -0.067 0.000 0.889 170 K HN 1.150 nan 8.250 nan 0.000 0.484 171 G N 3.138 111.908 108.800 -0.049 0.000 2.217 171 G HA2 -0.252 3.754 3.960 0.076 0.000 0.246 171 G HA3 -0.252 3.754 3.960 0.076 0.000 0.246 171 G C -0.256 174.619 174.900 -0.041 0.000 0.990 171 G CA 0.055 45.128 45.100 -0.046 0.000 0.627 171 G HN 0.598 nan 8.290 nan 0.000 0.522 172 K N 1.289 121.663 120.400 -0.043 0.000 2.270 172 K HA 0.546 4.912 4.320 0.076 0.000 0.276 172 K C 0.404 176.971 176.600 -0.055 0.000 1.023 172 K CA 0.574 56.832 56.287 -0.048 0.000 0.955 172 K CB 1.315 33.783 32.500 -0.053 0.000 0.975 172 K HN 0.552 nan 8.250 nan 0.000 0.471 173 S N -0.012 115.655 115.700 -0.054 0.000 2.661 173 S HA 0.851 5.367 4.470 0.076 0.000 0.285 173 S C -1.253 173.311 174.600 -0.059 0.000 1.138 173 S CA -1.011 57.152 58.200 -0.062 0.000 0.855 173 S CB 2.181 65.352 63.200 -0.048 0.000 1.136 173 S HN 0.671 nan 8.310 nan 0.000 0.484 174 A N 0.826 123.609 122.820 -0.062 0.000 2.574 174 A HA 0.649 5.015 4.320 0.076 0.000 0.297 174 A C -1.411 176.178 177.584 0.009 0.000 1.062 174 A CA -0.831 51.186 52.037 -0.033 0.000 0.686 174 A CB 0.906 19.877 19.000 -0.048 0.000 1.285 174 A HN 0.787 nan 8.150 nan 0.000 0.403 175 D N 0.469 120.887 120.400 0.030 0.000 2.488 175 D HA 0.273 4.959 4.640 0.076 0.000 0.238 175 D C -1.004 175.385 176.300 0.149 0.000 1.138 175 D CA 1.463 55.495 54.000 0.052 0.000 0.873 175 D CB 0.498 41.311 40.800 0.022 0.000 1.183 175 D HN 0.371 nan 8.370 nan 0.000 0.458 176 F N 1.674 121.572 119.950 -0.087 0.000 2.824 176 F HA 0.058 4.735 4.527 0.249 0.000 0.368 176 F C -0.213 175.542 175.800 -0.075 0.000 1.398 176 F CA -0.533 57.413 58.000 -0.090 0.000 1.142 176 F CB 0.309 39.219 39.000 -0.150 0.000 1.997 176 F HN 0.087 nan 8.300 nan 0.000 0.598 177 T N -1.556 112.883 114.554 -0.192 0.000 2.918 177 T HA 0.370 4.766 4.350 0.076 0.000 0.283 177 T C 0.433 175.011 174.700 -0.204 0.000 1.001 177 T CA -0.153 61.851 62.100 -0.160 0.000 1.041 177 T CB 1.257 70.075 68.868 -0.084 0.000 1.028 177 T HN 0.461 nan 8.240 nan 0.000 0.511 178 N N -1.294 117.337 118.700 -0.115 0.000 2.776 178 N HA -0.178 4.608 4.740 0.076 0.000 0.249 178 N C -1.026 174.436 175.510 -0.080 0.000 1.111 178 N CA 0.463 53.466 53.050 -0.078 0.000 0.711 178 N CB -1.810 36.633 38.487 -0.073 0.000 1.065 178 N HN 0.656 nan 8.380 nan 0.000 0.556 179 F N 1.480 121.301 119.950 -0.214 0.000 2.408 179 F HA 0.417 4.860 4.527 -0.140 0.000 0.344 179 F C 0.023 175.893 175.800 0.117 0.000 1.112 179 F CA -1.044 56.884 58.000 -0.119 0.000 1.096 179 F CB 0.934 39.820 39.000 -0.191 0.000 1.129 179 F HN -0.040 nan 8.300 nan 0.000 0.486 180 D N 8.206 128.097 120.400 -0.848 0.000 2.427 180 D HA 0.300 4.986 4.640 0.076 0.000 0.226 180 D C -1.961 173.975 176.300 -0.607 0.000 1.076 180 D CA -2.424 51.302 54.000 -0.456 0.000 0.849 180 D CB 1.821 42.453 40.800 -0.280 0.000 1.052 180 D HN 0.300 nan 8.370 nan 0.000 0.515 181 P HA 0.014 nan 4.420 nan 0.000 0.242 181 P C 0.967 178.300 177.300 0.056 0.000 1.197 181 P CA 0.190 63.300 63.100 0.016 0.000 0.765 181 P CB 0.432 32.141 31.700 0.015 0.000 0.936 182 R N -0.145 120.394 120.500 0.066 0.000 2.189 182 R HA 0.023 4.408 4.340 0.076 0.000 0.223 182 R C 2.414 178.731 176.300 0.029 0.000 1.092 182 R CA 1.134 57.293 56.100 0.098 0.000 0.989 182 R CB -0.916 29.423 30.300 0.064 0.000 0.876 182 R HN 0.215 nan 8.270 nan 0.000 0.457 183 G N 0.474 109.259 108.800 -0.025 0.000 2.708 183 G HA2 -0.133 3.873 3.960 0.076 0.000 0.210 183 G HA3 -0.133 3.873 3.960 0.076 0.000 0.210 183 G C 1.154 176.100 174.900 0.075 0.000 1.141 183 G CA 0.269 45.373 45.100 0.006 0.000 0.788 183 G HN 0.186 nan 8.290 nan 0.000 0.531 184 L N -0.235 121.038 121.223 0.083 0.000 2.616 184 L HA 0.368 4.754 4.340 0.076 0.000 0.229 184 L C 0.726 177.632 176.870 0.060 0.000 1.110 184 L CA -0.269 54.630 54.840 0.097 0.000 0.884 184 L CB 0.099 42.186 42.059 0.047 0.000 1.115 184 L HN 0.046 nan 8.230 nan 0.000 0.481 185 L N 1.848 123.098 121.223 0.045 0.000 2.417 185 L HA 0.259 4.645 4.340 0.076 0.000 0.268 185 L C -1.806 175.074 176.870 0.016 0.000 1.158 185 L CA -1.717 53.137 54.840 0.023 0.000 0.819 185 L CB 0.196 42.260 42.059 0.007 0.000 1.112 185 L HN -0.131 nan 8.230 nan 0.000 0.458 186 P HA 0.125 nan 4.420 nan 0.000 0.277 186 P C 0.060 177.350 177.300 -0.018 0.000 1.271 186 P CA -0.438 62.661 63.100 -0.001 0.000 0.795 186 P CB 1.074 32.769 31.700 -0.008 0.000 1.101 187 E N -0.642 119.545 120.200 -0.022 0.000 2.046 187 E HA -0.054 4.342 4.350 0.076 0.000 0.190 187 E C 0.839 177.411 176.600 -0.046 0.000 0.982 187 E CA 0.883 57.265 56.400 -0.031 0.000 0.800 187 E CB -0.082 29.600 29.700 -0.031 0.000 0.756 187 E HN 0.344 nan 8.360 nan 0.000 0.449 188 S N -0.310 115.352 115.700 -0.062 0.000 2.610 188 S HA 0.228 4.744 4.470 0.076 0.000 0.273 188 S C 0.420 174.972 174.600 -0.080 0.000 1.274 188 S CA -0.519 57.629 58.200 -0.086 0.000 1.023 188 S CB 0.698 63.816 63.200 -0.138 0.000 0.962 188 S HN 0.182 nan 8.310 nan 0.000 0.523 189 L N 2.492 123.676 121.223 -0.066 0.000 2.910 189 L HA 0.293 4.678 4.340 0.076 0.000 0.252 189 L C -0.267 176.623 176.870 0.034 0.000 1.195 189 L CA -0.263 54.563 54.840 -0.023 0.000 1.003 189 L CB 0.074 42.124 42.059 -0.014 0.000 1.328 189 L HN 0.560 nan 8.230 nan 0.000 0.540 190 D N 1.349 121.684 120.400 -0.109 0.000 2.472 190 D HA 0.149 4.835 4.640 0.076 0.000 0.237 190 D C -0.467 175.745 176.300 -0.147 0.000 1.141 190 D CA 0.880 54.748 54.000 -0.220 0.000 0.875 190 D CB 0.552 40.960 40.800 -0.653 0.000 1.192 190 D HN 0.130 nan 8.370 nan 0.000 0.450 191 Y N -1.379 118.862 120.300 -0.098 0.000 2.597 191 Y HA 0.573 5.170 4.550 0.077 0.000 0.340 191 Y C -1.358 174.514 175.900 -0.047 0.000 1.097 191 Y CA -1.512 56.526 58.100 -0.104 0.000 1.037 191 Y CB 0.909 39.359 38.460 -0.016 0.000 1.305 191 Y HN 0.230 nan 8.280 nan 0.000 0.463 192 W N 1.106 122.655 121.300 0.415 0.000 2.512 192 W HA 0.619 5.324 4.660 0.075 0.000 0.335 192 W C -0.609 176.160 176.519 0.416 0.000 1.088 192 W CA -0.705 56.831 57.345 0.319 0.000 1.236 192 W CB 2.227 31.839 29.460 0.254 0.000 1.307 192 W HN 0.698 nan 8.180 nan 0.000 0.567 193 T N 2.841 117.745 114.554 0.585 0.000 2.916 193 T HA 0.618 5.014 4.350 0.076 0.000 0.298 193 T C -1.649 173.306 174.700 0.425 0.000 1.031 193 T CA -0.249 62.112 62.100 0.436 0.000 0.993 193 T CB 1.132 70.205 68.868 0.341 0.000 1.045 193 T HN 0.314 nan 8.240 nan 0.000 0.454 194 Y N 2.395 122.826 120.300 0.219 0.000 2.624 194 Y HA 0.790 5.386 4.550 0.076 0.000 0.334 194 Y C -3.281 172.745 175.900 0.210 0.000 1.155 194 Y CA -2.654 55.555 58.100 0.181 0.000 1.046 194 Y CB 0.733 39.287 38.460 0.157 0.000 1.316 194 Y HN 0.369 nan 8.280 nan 0.000 0.457 195 P HA 0.551 nan 4.420 nan 0.000 0.290 195 P C -0.473 176.892 177.300 0.108 0.000 1.276 195 P CA 0.289 63.412 63.100 0.039 0.000 0.808 195 P CB 2.035 33.795 31.700 0.100 0.000 0.966 196 G N 1.272 110.137 108.800 0.108 0.000 2.933 196 G HA2 0.636 4.642 3.960 0.076 0.000 0.203 196 G HA3 0.636 4.642 3.960 0.076 0.000 0.203 196 G C -1.094 173.970 174.900 0.275 0.000 1.170 196 G CA -0.350 44.925 45.100 0.293 0.000 0.880 196 G HN 0.670 nan 8.290 nan 0.000 0.573 197 S N -1.217 114.722 115.700 0.398 0.000 2.651 197 S HA 0.678 5.194 4.470 0.076 0.000 0.279 197 S C -0.937 173.878 174.600 0.359 0.000 1.148 197 S CA -0.672 57.690 58.200 0.271 0.000 0.837 197 S CB 1.480 64.784 63.200 0.175 0.000 1.138 197 S HN 0.584 nan 8.310 nan 0.000 0.478 198 L N 2.162 123.496 121.223 0.185 0.000 2.529 198 L HA 0.184 4.570 4.340 0.076 0.000 0.287 198 L C 1.916 178.899 176.870 0.188 0.000 1.241 198 L CA 1.229 56.180 54.840 0.185 0.000 0.857 198 L CB -0.007 42.072 42.059 0.035 0.000 1.113 198 L HN 1.098 nan 8.230 nan 0.000 0.504 199 T N -3.464 111.239 114.554 0.249 0.000 3.069 199 T HA 0.165 4.561 4.350 0.076 0.000 0.252 199 T C 0.528 175.312 174.700 0.140 0.000 1.053 199 T CA 0.240 62.461 62.100 0.202 0.000 0.964 199 T CB -0.409 68.582 68.868 0.204 0.000 1.005 199 T HN 0.690 nan 8.240 nan 0.000 0.532 200 T N -0.833 113.666 114.554 -0.092 0.000 2.932 200 T HA 0.644 5.040 4.350 0.076 0.000 0.289 200 T C -3.304 170.776 174.700 -1.033 0.000 1.039 200 T CA -2.569 59.127 62.100 -0.673 0.000 1.024 200 T CB 1.595 70.189 68.868 -0.457 0.000 1.090 200 T HN -0.227 nan 8.240 nan 0.000 0.496 201 P HA 0.113 nan 4.420 nan 0.000 0.265 201 P C -1.659 174.948 177.300 -1.155 0.000 1.187 201 P CA -0.981 60.964 63.100 -1.926 0.000 0.766 201 P CB 0.103 30.001 31.700 -3.004 0.000 0.820 202 P HA 0.053 nan 4.420 nan 0.000 0.249 202 P C 0.220 177.255 177.300 -0.442 0.000 1.241 202 P CA 0.315 62.960 63.100 -0.757 0.000 0.781 202 P CB -0.108 31.477 31.700 -0.192 0.000 1.088 203 L N -2.823 118.161 121.223 -0.398 0.000 4.001 203 L HA -0.215 4.171 4.340 0.076 0.000 0.413 203 L C 0.440 177.279 176.870 -0.051 0.000 1.185 203 L CA 0.052 54.788 54.840 -0.174 0.000 0.963 203 L CB -2.338 39.643 42.059 -0.130 0.000 1.976 203 L HN 0.081 nan 8.230 nan 0.000 0.939 204 L N 0.557 121.744 121.223 -0.061 0.000 2.514 204 L HA -0.022 4.364 4.340 0.076 0.000 0.280 204 L C 1.222 178.095 176.870 0.005 0.000 1.223 204 L CA 0.577 55.400 54.840 -0.029 0.000 0.864 204 L CB 0.102 42.122 42.059 -0.064 0.000 1.118 204 L HN 0.162 nan 8.230 nan 0.000 0.494 205 E N 1.979 122.187 120.200 0.014 0.000 2.201 205 E HA 0.107 4.503 4.350 0.076 0.000 0.272 205 E C 0.123 176.735 176.600 0.019 0.000 1.228 205 E CA -0.272 56.153 56.400 0.042 0.000 1.305 205 E CB 0.188 29.919 29.700 0.052 0.000 1.381 205 E HN 0.737 nan 8.360 nan 0.000 0.475 206 C N -1.122 118.179 119.300 0.003 0.000 3.386 206 C HA 0.438 4.943 4.460 0.076 0.000 0.279 206 C C 0.331 175.306 174.990 -0.026 0.000 1.508 206 C CA -0.612 58.390 59.018 -0.027 0.000 1.801 206 C CB -0.903 26.789 27.740 -0.080 0.000 2.798 206 C HN 0.124 nan 8.230 nan 0.000 0.605 207 V N 1.796 121.686 119.914 -0.040 0.000 2.555 207 V HA 0.495 4.661 4.120 0.076 0.000 0.302 207 V C 0.049 176.025 176.094 -0.196 0.000 1.038 207 V CA 0.231 62.424 62.300 -0.178 0.000 0.887 207 V CB 1.878 33.482 31.823 -0.365 0.000 0.991 207 V HN 0.408 nan 8.190 nan 0.000 0.434 208 T N 4.113 118.505 114.554 -0.269 0.000 2.733 208 T HA 0.318 4.713 4.350 0.076 0.000 0.294 208 T C -0.624 173.840 174.700 -0.392 0.000 0.956 208 T CA 0.025 61.971 62.100 -0.256 0.000 0.987 208 T CB 0.140 68.867 68.868 -0.234 0.000 0.920 208 T HN 0.568 nan 8.240 nan 0.000 0.470 209 W N 3.482 124.546 121.300 -0.394 0.000 2.365 209 W HA 0.600 5.305 4.660 0.074 0.000 0.316 209 W C -0.080 176.296 176.519 -0.239 0.000 1.164 209 W CA -0.755 56.366 57.345 -0.374 0.000 1.204 209 W CB 0.738 29.810 29.460 -0.648 0.000 1.213 209 W HN 0.454 nan 8.180 nan 0.000 0.539 210 I N 4.791 125.398 120.570 0.062 0.000 2.493 210 I HA 0.194 4.409 4.170 0.076 0.000 0.279 210 I C -0.910 175.265 176.117 0.097 0.000 1.045 210 I CA -0.760 60.525 61.300 -0.025 0.000 1.106 210 I CB 0.867 38.668 38.000 -0.331 0.000 1.216 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.805 126.855 119.914 0.227 0.000 2.357 211 V HA 0.383 4.549 4.120 0.076 0.000 0.284 211 V C 0.355 176.600 176.094 0.253 0.000 1.018 211 V CA -0.615 61.785 62.300 0.166 0.000 0.841 211 V CB 1.768 33.655 31.823 0.108 0.000 0.991 211 V HN 0.482 nan 8.190 nan 0.000 0.437 212 L N 4.538 125.813 121.223 0.086 0.000 2.416 212 L HA 0.263 4.649 4.340 0.076 0.000 0.272 212 L C 1.710 178.630 176.870 0.083 0.000 1.161 212 L CA -0.005 54.863 54.840 0.047 0.000 0.845 212 L CB 0.609 42.663 42.059 -0.009 0.000 1.119 212 L HN 0.742 nan 8.230 nan 0.000 0.464 213 K N 2.724 123.015 120.400 -0.182 0.000 2.062 213 K HA -0.082 4.284 4.320 0.076 0.000 0.205 213 K C 0.637 177.237 176.600 -0.000 0.000 1.051 213 K CA 0.934 57.037 56.287 -0.306 0.000 0.941 213 K CB 0.239 32.198 32.500 -0.901 0.000 0.719 213 K HN 0.631 nan 8.250 nan 0.000 0.440 214 E N 2.246 122.404 120.200 -0.071 0.000 2.152 214 E HA 0.169 4.565 4.350 0.076 0.000 0.285 214 E C -2.400 174.224 176.600 0.040 0.000 1.043 214 E CA -2.753 53.637 56.400 -0.017 0.000 0.839 214 E CB 1.069 30.731 29.700 -0.063 0.000 1.069 214 E HN 0.135 nan 8.360 nan 0.000 0.399 215 P HA 0.107 nan 4.420 nan 0.000 0.274 215 P C -0.435 176.898 177.300 0.056 0.000 1.237 215 P CA -0.137 62.988 63.100 0.040 0.000 0.793 215 P CB 0.469 32.168 31.700 -0.003 0.000 0.977 216 I N -1.762 118.849 120.570 0.069 0.000 2.566 216 I HA 0.611 4.827 4.170 0.076 0.000 0.303 216 I C 0.055 176.221 176.117 0.081 0.000 0.983 216 I CA -0.796 60.547 61.300 0.071 0.000 1.235 216 I CB 1.616 39.666 38.000 0.082 0.000 1.386 216 I HN 0.250 nan 8.210 nan 0.000 0.494 217 S N 4.113 119.852 115.700 0.065 0.000 2.593 217 S HA 0.831 5.347 4.470 0.076 0.000 0.297 217 S C -0.294 174.326 174.600 0.034 0.000 1.112 217 S CA -0.509 57.725 58.200 0.057 0.000 1.043 217 S CB 1.821 65.051 63.200 0.050 0.000 1.054 217 S HN 0.992 nan 8.310 nan 0.000 0.516 218 V N -0.682 119.235 119.914 0.005 0.000 3.102 218 V HA 0.910 5.076 4.120 0.076 0.000 0.312 218 V C -0.012 176.049 176.094 -0.055 0.000 1.135 218 V CA -0.674 61.601 62.300 -0.041 0.000 1.022 218 V CB 1.275 33.025 31.823 -0.122 0.000 1.056 218 V HN 1.237 nan 8.190 nan 0.000 0.436 219 S N 0.504 116.161 115.700 -0.072 0.000 2.652 219 S HA 0.365 4.881 4.470 0.076 0.000 0.270 219 S C 1.287 175.832 174.600 -0.092 0.000 1.243 219 S CA 0.378 58.541 58.200 -0.062 0.000 0.999 219 S CB 1.233 64.406 63.200 -0.046 0.000 0.973 219 S HN 1.351 nan 8.310 nan 0.000 0.544 220 S N 0.593 116.254 115.700 -0.065 0.000 2.374 220 S HA -0.169 4.347 4.470 0.076 0.000 0.227 220 S C 1.595 176.145 174.600 -0.084 0.000 1.037 220 S CA 1.938 60.099 58.200 -0.065 0.000 1.024 220 S CB -0.807 62.371 63.200 -0.037 0.000 0.861 220 S HN 0.809 nan 8.310 nan 0.000 0.456 221 E N 0.872 121.028 120.200 -0.073 0.000 2.107 221 E HA -0.057 4.339 4.350 0.076 0.000 0.191 221 E C 2.345 178.880 176.600 -0.110 0.000 0.982 221 E CA 0.866 57.223 56.400 -0.072 0.000 0.809 221 E CB -0.188 29.482 29.700 -0.050 0.000 0.756 221 E HN 0.577 nan 8.360 nan 0.000 0.459 222 Q N 0.087 119.802 119.800 -0.142 0.000 2.002 222 Q HA -0.169 4.217 4.340 0.076 0.000 0.204 222 Q C 2.349 178.102 176.000 -0.411 0.000 0.988 222 Q CA 1.720 57.388 55.803 -0.224 0.000 0.843 222 Q CB -0.431 28.177 28.738 -0.218 0.000 0.908 222 Q HN 0.237 nan 8.270 nan 0.000 0.420 223 V N 0.762 120.397 119.914 -0.465 0.000 2.594 223 V HA -0.194 3.972 4.120 0.076 0.000 0.253 223 V C 2.012 177.922 176.094 -0.308 0.000 1.069 223 V CA 0.985 62.925 62.300 -0.600 0.000 1.082 223 V CB -0.272 31.315 31.823 -0.394 0.000 0.680 223 V HN 0.305 nan 8.190 nan 0.000 0.469 224 L N 0.352 121.470 121.223 -0.175 0.000 2.042 224 L HA -0.153 4.233 4.340 0.076 0.000 0.210 224 L C 2.511 179.340 176.870 -0.068 0.000 1.076 224 L CA 1.981 56.772 54.840 -0.081 0.000 0.749 224 L CB -1.157 40.866 42.059 -0.060 0.000 0.893 224 L HN 0.352 nan 8.230 nan 0.000 0.432 225 K N -1.593 118.755 120.400 -0.086 0.000 2.097 225 K HA -0.190 4.176 4.320 0.076 0.000 0.206 225 K C 2.091 178.674 176.600 -0.029 0.000 1.049 225 K CA 1.075 57.330 56.287 -0.053 0.000 0.933 225 K CB -0.338 32.129 32.500 -0.055 0.000 0.717 225 K HN 0.133 nan 8.250 nan 0.000 0.442 226 F N 1.700 121.397 119.950 -0.421 0.000 2.091 226 F HA -0.166 4.400 4.527 0.064 0.000 0.299 226 F C 2.198 177.761 175.800 -0.395 0.000 1.103 226 F CA 1.301 58.872 58.000 -0.715 0.000 1.228 226 F CB -0.585 37.567 39.000 -1.413 0.000 0.984 226 F HN -0.018 nan 8.300 nan 0.000 0.477 227 R N 0.070 120.579 120.500 0.014 0.000 2.280 227 R HA -0.068 4.318 4.340 0.076 0.000 0.207 227 R C 1.687 178.062 176.300 0.125 0.000 1.043 227 R CA 0.550 56.782 56.100 0.220 0.000 1.006 227 R CB -0.240 30.169 30.300 0.181 0.000 0.885 227 R HN 0.303 nan 8.270 nan 0.000 0.467 228 K N 0.489 120.917 120.400 0.046 0.000 2.426 228 K HA 0.106 4.472 4.320 0.076 0.000 0.193 228 K C 0.528 177.127 176.600 -0.003 0.000 1.028 228 K CA 0.115 56.410 56.287 0.013 0.000 1.047 228 K CB 0.195 32.685 32.500 -0.016 0.000 0.821 228 K HN 0.095 nan 8.250 nan 0.000 0.513 229 L N 1.429 122.660 121.223 0.012 0.000 2.476 229 L HA -0.003 4.383 4.340 0.076 0.000 0.264 229 L C 0.135 176.986 176.870 -0.031 0.000 1.224 229 L CA 0.202 55.042 54.840 0.000 0.000 0.821 229 L CB 0.240 42.345 42.059 0.077 0.000 1.101 229 L HN 0.138 nan 8.230 nan 0.000 0.488 230 N N -0.036 118.639 118.700 -0.042 0.000 2.321 230 N HA 0.251 5.036 4.740 0.076 0.000 0.299 230 N C -0.037 175.455 175.510 -0.030 0.000 1.048 230 N CA -0.707 52.314 53.050 -0.049 0.000 0.836 230 N CB 1.543 40.030 38.487 -0.001 0.000 1.269 230 N HN 0.368 nan 8.380 nan 0.000 0.486 231 F N 0.568 120.535 119.950 0.029 0.000 2.259 231 F HA -0.050 4.525 4.527 0.079 0.000 0.298 231 F C 1.600 177.364 175.800 -0.060 0.000 1.088 231 F CA 0.366 58.354 58.000 -0.020 0.000 1.358 231 F CB -0.258 38.741 39.000 -0.003 0.000 1.040 231 F HN 0.494 nan 8.300 nan 0.000 0.505 232 N N 0.479 119.270 118.700 0.152 0.000 2.434 232 N HA 0.267 5.053 4.740 0.076 0.000 0.266 232 N C 0.418 175.937 175.510 0.015 0.000 1.223 232 N CA 0.068 53.153 53.050 0.058 0.000 0.972 232 N CB 0.742 39.260 38.487 0.052 0.000 1.207 232 N HN 0.067 nan 8.380 nan 0.000 0.525 233 G N -0.904 107.889 108.800 -0.012 0.000 2.504 233 G HA2 0.155 4.161 3.960 0.076 0.000 0.288 233 G HA3 0.155 4.161 3.960 0.076 0.000 0.288 233 G C -0.380 174.510 174.900 -0.017 0.000 1.182 233 G CA -0.560 44.526 45.100 -0.024 0.000 0.894 233 G HN 0.745 nan 8.290 nan 0.000 0.521 234 E N -0.610 119.577 120.200 -0.021 0.000 2.442 234 E HA 0.302 4.698 4.350 0.076 0.000 0.262 234 E C 1.399 177.990 176.600 -0.015 0.000 1.004 234 E CA 0.852 57.241 56.400 -0.018 0.000 0.928 234 E CB 0.087 29.774 29.700 -0.021 0.000 0.937 234 E HN 1.097 nan 8.360 nan 0.000 0.446 235 G N 3.052 111.845 108.800 -0.011 0.000 2.155 235 G HA2 -0.313 3.693 3.960 0.076 0.000 0.257 235 G HA3 -0.313 3.693 3.960 0.076 0.000 0.257 235 G C -0.107 174.788 174.900 -0.007 0.000 0.983 235 G CA 0.727 45.822 45.100 -0.009 0.000 0.676 235 G HN 0.600 nan 8.290 nan 0.000 0.528 236 E N 0.413 120.610 120.200 -0.005 0.000 2.232 236 E HA 0.497 4.893 4.350 0.076 0.000 0.265 236 E C -2.357 174.248 176.600 0.009 0.000 1.001 236 E CA -2.158 54.242 56.400 -0.001 0.000 0.870 236 E CB 0.953 30.651 29.700 -0.003 0.000 1.175 236 E HN 0.109 nan 8.360 nan 0.000 0.407 237 P HA -0.033 nan 4.420 nan 0.000 0.268 237 P C -0.871 176.452 177.300 0.037 0.000 1.205 237 P CA 0.134 63.249 63.100 0.024 0.000 0.771 237 P CB 0.381 32.096 31.700 0.025 0.000 0.858 238 E N 2.419 122.642 120.200 0.039 0.000 2.217 238 E HA 0.065 4.461 4.350 0.076 0.000 0.279 238 E C -0.725 175.919 176.600 0.074 0.000 1.068 238 E CA -0.262 56.166 56.400 0.048 0.000 0.882 238 E CB 0.239 29.959 29.700 0.034 0.000 1.039 238 E HN 0.351 nan 8.360 nan 0.000 0.418 239 E N 4.760 125.025 120.200 0.109 0.000 2.129 239 E HA 0.250 4.646 4.350 0.076 0.000 0.268 239 E C -0.507 176.177 176.600 0.140 0.000 0.900 239 E CA -0.557 55.948 56.400 0.174 0.000 0.755 239 E CB 1.493 31.361 29.700 0.279 0.000 1.117 239 E HN 0.497 nan 8.360 nan 0.000 0.410 240 L N 2.952 124.229 121.223 0.089 0.000 2.456 240 L HA 0.140 4.526 4.340 0.076 0.000 0.272 240 L C 0.586 177.297 176.870 -0.265 0.000 1.189 240 L CA 0.082 54.913 54.840 -0.014 0.000 0.846 240 L CB 0.371 42.456 42.059 0.044 0.000 1.111 240 L HN 0.553 nan 8.230 nan 0.000 0.475 241 M N 5.843 125.183 119.600 -0.434 0.000 2.557 241 M HA 0.335 4.861 4.480 0.076 0.000 0.328 241 M C -0.800 175.268 176.300 -0.387 0.000 1.423 241 M CA -0.330 54.327 55.300 -1.072 0.000 1.418 241 M CB -0.102 32.124 32.600 -0.623 0.000 1.381 241 M HN 0.444 nan 8.290 nan 0.000 0.467 242 V N 0.962 120.664 119.914 -0.352 0.000 3.159 242 V HA 0.570 4.736 4.120 0.076 0.000 0.308 242 V C -0.357 175.733 176.094 -0.008 0.000 1.190 242 V CA -0.918 61.348 62.300 -0.057 0.000 1.037 242 V CB 1.921 33.850 31.823 0.176 0.000 1.060 242 V HN 0.746 nan 8.190 nan 0.000 0.437 243 D N 2.046 122.486 120.400 0.066 0.000 2.689 243 D HA -0.157 4.528 4.640 0.076 0.000 0.237 243 D C 0.168 176.316 176.300 -0.254 0.000 1.148 243 D CA 1.394 55.494 54.000 0.166 0.000 0.656 243 D CB -0.987 39.906 40.800 0.156 0.000 1.050 243 D HN 1.053 nan 8.370 nan 0.000 0.426 244 N N 0.559 119.014 118.700 -0.410 0.000 3.250 244 N HA 0.097 4.883 4.740 0.076 0.000 0.307 244 N C -0.186 174.996 175.510 -0.547 0.000 1.355 244 N CA -0.531 51.857 53.050 -1.103 0.000 1.192 244 N CB -0.460 37.584 38.487 -0.739 0.000 1.478 244 N HN 0.419 nan 8.380 nan 0.000 0.543 245 W N -0.502 120.646 121.300 -0.252 0.000 2.915 245 W HA 0.515 5.219 4.660 0.075 0.000 0.337 245 W C -0.559 176.124 176.519 0.273 0.000 1.102 245 W CA -1.034 56.380 57.345 0.115 0.000 1.224 245 W CB 0.786 30.301 29.460 0.092 0.000 1.416 245 W HN -0.074 nan 8.180 nan 0.000 0.503 246 R N 4.021 124.781 120.500 0.433 0.000 2.349 246 R HA 0.420 4.806 4.340 0.076 0.000 0.299 246 R C -2.088 174.362 176.300 0.249 0.000 1.027 246 R CA -1.337 54.888 56.100 0.209 0.000 0.958 246 R CB 1.380 31.815 30.300 0.225 0.000 1.047 246 R HN 0.167 nan 8.270 nan 0.000 0.468 247 P HA 0.091 nan 4.420 nan 0.000 0.276 247 P C -1.047 176.299 177.300 0.076 0.000 1.261 247 P CA -0.393 62.844 63.100 0.230 0.000 0.800 247 P CB 0.546 32.339 31.700 0.156 0.000 1.066 248 A N 1.608 124.463 122.820 0.058 0.000 2.546 248 A HA 0.091 4.457 4.320 0.076 0.000 0.243 248 A C 0.449 178.011 177.584 -0.035 0.000 1.063 248 A CA 0.313 52.335 52.037 -0.025 0.000 0.757 248 A CB -0.579 18.404 19.000 -0.028 0.000 0.991 248 A HN 0.398 nan 8.150 nan 0.000 0.503 249 Q N 1.263 121.030 119.800 -0.054 0.000 2.248 249 Q HA 0.462 4.847 4.340 0.076 0.000 0.263 249 Q C -2.473 173.501 176.000 -0.043 0.000 1.007 249 Q CA -2.205 53.575 55.803 -0.039 0.000 0.877 249 Q CB 0.380 29.108 28.738 -0.017 0.000 1.315 249 Q HN 0.476 nan 8.270 nan 0.000 0.454 250 P HA -0.065 nan 4.420 nan 0.000 0.262 250 P C 0.576 177.858 177.300 -0.029 0.000 1.182 250 P CA -0.011 63.070 63.100 -0.031 0.000 0.761 250 P CB 0.446 32.133 31.700 -0.022 0.000 0.795 251 L N 4.426 125.622 121.223 -0.045 0.000 2.141 251 L HA -0.140 4.246 4.340 0.076 0.000 0.209 251 L C 1.244 178.110 176.870 -0.006 0.000 1.094 251 L CA 1.599 56.410 54.840 -0.048 0.000 0.763 251 L CB -0.893 41.122 42.059 -0.074 0.000 0.908 251 L HN 0.413 nan 8.230 nan 0.000 0.437 252 K N -0.747 119.651 120.400 -0.004 0.000 1.721 252 K HA -0.382 3.984 4.320 0.076 0.000 0.121 252 K C 0.501 177.110 176.600 0.016 0.000 1.152 252 K CA 2.167 58.459 56.287 0.008 0.000 0.360 252 K CB -1.304 31.207 32.500 0.018 0.000 0.626 252 K HN 0.412 nan 8.250 nan 0.000 0.878 253 N N 2.019 120.737 118.700 0.029 0.000 3.209 253 N HA 0.124 4.909 4.740 0.076 0.000 0.309 253 N C -0.966 174.573 175.510 0.049 0.000 1.384 253 N CA -0.136 52.934 53.050 0.033 0.000 1.173 253 N CB 0.249 38.754 38.487 0.030 0.000 1.460 253 N HN 0.146 nan 8.380 nan 0.000 0.534 254 R N 0.393 120.923 120.500 0.049 0.000 2.771 254 R HA 0.335 4.721 4.340 0.076 0.000 0.274 254 R C -1.011 175.323 176.300 0.056 0.000 0.987 254 R CA -0.703 55.442 56.100 0.076 0.000 0.908 254 R CB 2.100 32.472 30.300 0.121 0.000 1.213 254 R HN 0.171 nan 8.270 nan 0.000 0.468 255 Q N 1.912 121.758 119.800 0.076 0.000 2.333 255 Q HA 0.434 4.820 4.340 0.076 0.000 0.267 255 Q C -0.997 175.064 176.000 0.103 0.000 1.012 255 Q CA -0.585 55.257 55.803 0.064 0.000 0.824 255 Q CB 1.605 30.375 28.738 0.053 0.000 1.290 255 Q HN 0.501 nan 8.270 nan 0.000 0.449 256 I N 3.953 124.569 120.570 0.075 0.000 2.396 256 I HA 0.192 4.408 4.170 0.076 0.000 0.289 256 I C -0.138 176.069 176.117 0.150 0.000 1.056 256 I CA -0.079 61.299 61.300 0.129 0.000 1.365 256 I CB 0.665 38.678 38.000 0.021 0.000 1.407 256 I HN 0.367 nan 8.210 nan 0.000 0.509 257 K N 5.447 125.964 120.400 0.195 0.000 2.138 257 K HA 0.746 5.112 4.320 0.076 0.000 0.263 257 K C -0.514 176.172 176.600 0.144 0.000 0.965 257 K CA -0.653 55.708 56.287 0.123 0.000 0.868 257 K CB 2.021 34.565 32.500 0.073 0.000 1.083 257 K HN 0.670 nan 8.250 nan 0.000 0.443 258 A N 0.860 123.682 122.820 0.002 0.000 2.312 258 A HA 0.269 4.634 4.320 0.076 0.000 0.328 258 A C 0.740 178.119 177.584 -0.342 0.000 1.158 258 A CA -0.625 51.281 52.037 -0.218 0.000 0.821 258 A CB 0.891 19.604 19.000 -0.478 0.000 1.170 258 A HN 0.788 nan 8.150 nan 0.000 0.490 259 S N 0.456 115.870 115.700 -0.476 0.000 2.593 259 S HA 0.330 4.846 4.470 0.076 0.000 0.217 259 S C 0.104 174.722 174.600 0.029 0.000 0.966 259 S CA 0.369 58.302 58.200 -0.445 0.000 0.914 259 S CB -0.819 61.757 63.200 -1.041 0.000 0.776 259 S HN 1.253 nan 8.310 nan 0.000 0.523 260 F N 0.075 120.031 119.950 0.009 0.000 2.662 260 F HA 0.836 5.410 4.527 0.077 0.000 0.312 260 F C -0.895 174.878 175.800 -0.046 0.000 1.113 260 F CA -1.479 56.522 58.000 0.001 0.000 0.951 260 F CB 1.056 39.960 39.000 -0.160 0.000 1.344 260 F HN 0.000 nan 8.300 nan 0.000 0.462 261 K N 0.000 120.308 120.400 -0.154 0.000 2.780 261 K HA 0.000 4.366 4.320 0.076 0.000 0.191 261 K CA 0.000 56.151 56.287 -0.226 0.000 0.838 261 K CB 0.000 32.227 32.500 -0.455 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543