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 2pou_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 0.000 175.365 175.328 0.062 0.000 0.993 3 H CA 0.000 56.060 56.048 0.021 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 4 H N 1.052 120.044 119.070 -0.131 0.000 2.852 4 H HA 0.106 4.653 4.556 -0.014 0.000 0.362 4 H C 0.439 175.641 175.328 -0.211 0.000 1.122 4 H CA 0.679 56.640 56.048 -0.144 0.000 1.419 4 H CB 0.540 30.172 29.762 -0.216 0.000 1.401 4 H HN 0.534 nan 8.280 nan 0.000 0.609 5 W N 3.862 124.764 121.300 -0.664 0.000 2.137 5 W HA 0.472 5.140 4.660 0.014 0.000 0.344 5 W C -0.357 175.941 176.519 -0.367 0.000 1.286 5 W CA -0.124 56.946 57.345 -0.459 0.000 1.240 5 W CB -0.217 28.858 29.460 -0.641 0.000 1.141 5 W HN 0.727 nan 8.180 nan 0.000 0.579 6 G N 1.185 110.006 108.800 0.035 0.000 2.694 6 G HA2 0.373 4.317 3.960 -0.027 0.000 0.246 6 G HA3 0.373 4.317 3.960 -0.027 0.000 0.246 6 G C -1.765 173.059 174.900 -0.126 0.000 1.205 6 G CA -0.701 44.259 45.100 -0.234 0.000 0.891 6 G HN 0.466 nan 8.290 nan 0.000 0.515 7 Y N 0.809 121.072 120.300 -0.060 0.000 2.641 7 Y HA 0.456 4.981 4.550 -0.040 0.000 0.248 7 Y C 1.538 177.359 175.900 -0.131 0.000 1.170 7 Y CA -0.187 57.881 58.100 -0.052 0.000 1.201 7 Y CB 1.027 39.456 38.460 -0.052 0.000 1.232 7 Y HN 0.654 nan 8.280 nan 0.000 0.537 8 G N 0.347 109.123 108.800 -0.039 0.000 2.588 8 G HA2 0.129 4.073 3.960 -0.027 0.000 0.281 8 G HA3 0.129 4.073 3.960 -0.027 0.000 0.281 8 G C 0.718 175.601 174.900 -0.028 0.000 1.236 8 G CA -0.495 44.590 45.100 -0.024 0.000 0.969 8 G HN 0.206 nan 8.290 nan 0.000 0.504 9 K N -1.023 119.358 120.400 -0.033 0.000 2.147 9 K HA -0.108 4.195 4.320 -0.027 0.000 0.205 9 K C 1.705 178.155 176.600 -0.251 0.000 1.049 9 K CA 1.545 57.743 56.287 -0.149 0.000 0.936 9 K CB -0.064 32.301 32.500 -0.226 0.000 0.722 9 K HN 0.589 nan 8.250 nan 0.000 0.446 10 H N -0.557 118.489 119.070 -0.041 0.000 2.622 10 H HA 0.068 4.606 4.556 -0.029 0.000 0.269 10 H C 0.657 175.669 175.328 -0.526 0.000 0.977 10 H CA 0.425 56.323 56.048 -0.250 0.000 1.179 10 H CB 0.324 30.065 29.762 -0.035 0.000 1.458 10 H HN 0.296 nan 8.280 nan 0.000 0.531 11 N N -0.410 118.174 118.700 -0.194 0.000 2.167 11 N HA 0.104 4.828 4.740 -0.027 0.000 0.234 11 N C 0.694 176.260 175.510 0.093 0.000 1.312 11 N CA 0.200 53.157 53.050 -0.154 0.000 0.861 11 N CB -0.002 38.280 38.487 -0.342 0.000 1.217 11 N HN 0.154 nan 8.380 nan 0.000 0.504 12 G N 1.367 110.188 108.800 0.035 0.000 2.553 12 G HA2 0.295 4.238 3.960 -0.027 0.000 0.278 12 G HA3 0.295 4.238 3.960 -0.027 0.000 0.278 12 G C -1.475 172.980 174.900 -0.742 0.000 1.349 12 G CA -1.083 43.908 45.100 -0.181 0.000 1.037 12 G HN -0.074 nan 8.290 nan 0.000 0.508 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.495 178.301 177.300 -0.822 0.000 1.152 13 P CA 1.199 63.230 63.100 -1.783 0.000 0.857 13 P CB 0.231 31.247 31.700 -1.139 0.000 0.787 14 E N -2.110 117.805 120.200 -0.476 0.000 2.478 14 E HA -0.124 4.209 4.350 -0.027 0.000 0.198 14 E C 1.521 177.995 176.600 -0.210 0.000 1.046 14 E CA 0.873 57.098 56.400 -0.291 0.000 0.870 14 E CB -0.625 28.892 29.700 -0.305 0.000 0.818 14 E HN 0.551 nan 8.360 nan 0.000 0.527 15 H N -1.999 117.020 119.070 -0.084 0.000 2.729 15 H HA 0.022 4.563 4.556 -0.026 0.000 0.263 15 H C 1.255 176.659 175.328 0.126 0.000 0.961 15 H CA -0.029 56.042 56.048 0.038 0.000 1.217 15 H CB 0.165 29.974 29.762 0.079 0.000 1.447 15 H HN 0.192 nan 8.280 nan 0.000 0.496 16 W N 2.051 123.412 121.300 0.103 0.000 2.331 16 W HA -0.185 4.459 4.660 -0.027 0.000 0.291 16 W C 2.439 179.019 176.519 0.100 0.000 1.214 16 W CA 1.544 58.945 57.345 0.092 0.000 1.228 16 W CB -1.343 28.107 29.460 -0.017 0.000 1.135 16 W HN 0.582 nan 8.180 nan 0.000 0.537 17 H N -0.798 118.436 119.070 0.273 0.000 2.489 17 H HA -0.042 4.498 4.556 -0.026 0.000 0.295 17 H C 1.845 177.236 175.328 0.105 0.000 1.082 17 H CA 1.880 58.026 56.048 0.164 0.000 1.295 17 H CB -0.610 29.201 29.762 0.082 0.000 1.380 17 H HN 0.046 nan 8.280 nan 0.000 0.548 18 K N 0.085 120.175 120.400 -0.516 0.000 2.025 18 K HA -0.108 4.195 4.320 -0.027 0.000 0.207 18 K C 1.365 177.846 176.600 -0.198 0.000 1.049 18 K CA 1.518 57.601 56.287 -0.341 0.000 0.933 18 K CB 0.091 32.419 32.500 -0.285 0.000 0.714 18 K HN 0.333 nan 8.250 nan 0.000 0.438 19 D N -0.756 119.501 120.400 -0.240 0.000 2.305 19 D HA 0.015 4.638 4.640 -0.027 0.000 0.206 19 D C -0.321 175.441 176.300 -0.896 0.000 0.974 19 D CA 0.753 54.414 54.000 -0.565 0.000 0.871 19 D CB 0.383 40.739 40.800 -0.741 0.000 0.947 19 D HN 0.026 nan 8.370 nan 0.000 0.516 20 F N -0.356 119.566 119.950 -0.047 0.000 2.686 20 F HA 0.309 4.818 4.527 -0.030 0.000 0.365 20 F C -1.820 173.992 175.800 0.021 0.000 1.196 20 F CA -2.047 55.925 58.000 -0.046 0.000 1.198 20 F CB 1.895 40.819 39.000 -0.127 0.000 1.454 20 F HN -0.247 nan 8.300 nan 0.000 0.539 21 P HA -0.216 nan 4.420 nan 0.000 0.217 21 P C 2.038 179.417 177.300 0.131 0.000 1.148 21 P CA 1.348 64.525 63.100 0.127 0.000 0.834 21 P CB 0.373 32.115 31.700 0.070 0.000 0.783 22 I N -1.166 119.479 120.570 0.125 0.000 2.850 22 I HA -0.220 3.934 4.170 -0.027 0.000 0.266 22 I C 1.750 177.931 176.117 0.107 0.000 1.257 22 I CA 0.576 61.935 61.300 0.098 0.000 1.465 22 I CB -0.189 37.860 38.000 0.081 0.000 1.091 22 I HN -0.091 nan 8.210 nan 0.000 0.467 23 A N 0.396 123.308 122.820 0.152 0.000 2.076 23 A HA -0.203 4.101 4.320 -0.027 0.000 0.220 23 A C 1.953 179.600 177.584 0.105 0.000 1.160 23 A CA 1.393 53.526 52.037 0.160 0.000 0.653 23 A CB -0.310 18.846 19.000 0.259 0.000 0.801 23 A HN 0.473 nan 8.150 nan 0.000 0.455 24 K N -0.137 120.313 120.400 0.082 0.000 2.498 24 K HA 0.240 4.543 4.320 -0.027 0.000 0.207 24 K C 0.916 177.537 176.600 0.034 0.000 1.033 24 K CA 0.071 56.377 56.287 0.031 0.000 1.138 24 K CB 0.589 33.086 32.500 -0.005 0.000 0.860 24 K HN 0.385 nan 8.250 nan 0.000 0.490 25 G N 0.935 109.766 108.800 0.052 0.000 2.631 25 G HA2 -0.058 3.886 3.960 -0.027 0.000 0.271 25 G HA3 -0.058 3.886 3.960 -0.027 0.000 0.271 25 G C 0.567 175.495 174.900 0.046 0.000 1.302 25 G CA -0.315 44.815 45.100 0.049 0.000 1.002 25 G HN 0.105 nan 8.290 nan 0.000 0.519 26 E N -0.535 119.695 120.200 0.049 0.000 2.435 26 E HA -0.020 4.314 4.350 -0.027 0.000 0.195 26 E C 1.281 177.925 176.600 0.074 0.000 1.029 26 E CA 0.387 56.818 56.400 0.051 0.000 0.865 26 E CB 0.233 29.960 29.700 0.045 0.000 0.833 26 E HN 0.648 nan 8.360 nan 0.000 0.510 27 R N 0.467 121.023 120.500 0.093 0.000 2.638 27 R HA 0.277 4.601 4.340 -0.027 0.000 0.269 27 R C -0.157 176.243 176.300 0.167 0.000 1.393 27 R CA -0.413 55.772 56.100 0.140 0.000 1.531 27 R CB 0.366 30.753 30.300 0.144 0.000 1.327 27 R HN -0.231 nan 8.270 nan 0.000 0.709 28 Q N 0.904 120.785 119.800 0.136 0.000 2.260 28 Q HA 0.420 4.744 4.340 -0.027 0.000 0.242 28 Q C -0.430 175.660 176.000 0.149 0.000 0.932 28 Q CA -0.188 55.695 55.803 0.133 0.000 0.891 28 Q CB 2.150 30.940 28.738 0.086 0.000 1.222 28 Q HN 0.364 nan 8.270 nan 0.000 0.453 29 S N 1.986 117.767 115.700 0.135 0.000 2.599 29 S HA 0.655 5.109 4.470 -0.027 0.000 0.294 29 S C -2.344 172.219 174.600 -0.063 0.000 1.094 29 S CA -1.125 57.090 58.200 0.024 0.000 0.931 29 S CB 2.095 65.287 63.200 -0.013 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.504 nan 4.420 nan 0.000 0.293 30 P C -0.961 176.158 177.300 -0.303 0.000 1.304 30 P CA -0.413 62.336 63.100 -0.585 0.000 0.767 30 P CB 0.556 31.726 31.700 -0.884 0.000 1.247 31 V N -4.474 115.258 119.914 -0.304 0.000 3.159 31 V HA 0.550 4.654 4.120 -0.027 0.000 0.308 31 V C -0.961 175.054 176.094 -0.131 0.000 1.190 31 V CA -1.096 61.077 62.300 -0.212 0.000 1.037 31 V CB 1.481 33.080 31.823 -0.373 0.000 1.060 31 V HN 0.450 nan 8.190 nan 0.000 0.437 32 D N 0.998 121.321 120.400 -0.128 0.000 2.304 32 D HA 0.457 5.081 4.640 -0.027 0.000 0.250 32 D C -0.385 175.814 176.300 -0.169 0.000 1.107 32 D CA -0.157 53.779 54.000 -0.106 0.000 0.885 32 D CB 1.011 41.755 40.800 -0.093 0.000 1.192 32 D HN 0.664 nan 8.370 nan 0.000 0.436 33 I N 3.376 123.823 120.570 -0.206 0.000 2.291 33 I HA 0.121 4.274 4.170 -0.027 0.000 0.290 33 I C -0.023 175.882 176.117 -0.353 0.000 1.050 33 I CA -0.605 60.474 61.300 -0.367 0.000 1.245 33 I CB 0.990 38.612 38.000 -0.630 0.000 1.405 33 I HN 0.369 nan 8.210 nan 0.000 0.478 34 D N 5.401 125.652 120.400 -0.249 0.000 2.374 34 D HA 0.011 4.635 4.640 -0.027 0.000 0.240 34 D C 1.494 177.686 176.300 -0.180 0.000 1.229 34 D CA -0.154 53.752 54.000 -0.157 0.000 0.895 34 D CB 1.173 41.929 40.800 -0.074 0.000 1.046 34 D HN 0.666 nan 8.370 nan 0.000 0.498 35 T N 1.344 115.762 114.554 -0.228 0.000 2.881 35 T HA -0.196 4.138 4.350 -0.027 0.000 0.270 35 T C 1.445 176.051 174.700 -0.157 0.000 1.068 35 T CA 1.067 63.067 62.100 -0.166 0.000 1.131 35 T CB -0.235 68.554 68.868 -0.132 0.000 0.871 35 T HN 0.468 nan 8.240 nan 0.000 0.479 36 H N 0.550 119.642 119.070 0.036 0.000 2.482 36 H HA 0.158 4.697 4.556 -0.027 0.000 0.286 36 H C 2.190 177.530 175.328 0.020 0.000 1.017 36 H CA 1.495 57.564 56.048 0.035 0.000 1.322 36 H CB -0.170 29.605 29.762 0.020 0.000 1.426 36 H HN 0.443 nan 8.280 nan 0.000 0.546 37 T N 0.582 115.192 114.554 0.093 0.000 3.035 37 T HA 0.192 4.526 4.350 -0.027 0.000 0.259 37 T C 1.157 175.877 174.700 0.034 0.000 1.078 37 T CA 0.332 62.462 62.100 0.050 0.000 1.132 37 T CB -0.082 68.798 68.868 0.020 0.000 0.900 37 T HN 0.314 nan 8.240 nan 0.000 0.480 38 A N 2.172 125.007 122.820 0.025 0.000 2.546 38 A HA 0.305 4.609 4.320 -0.027 0.000 0.243 38 A C 0.318 177.936 177.584 0.057 0.000 1.063 38 A CA 0.122 52.193 52.037 0.057 0.000 0.757 38 A CB 0.000 19.077 19.000 0.128 0.000 0.991 38 A HN 0.330 nan 8.150 nan 0.000 0.503 39 K N 2.619 123.046 120.400 0.046 0.000 2.206 39 K HA 0.330 4.634 4.320 -0.027 0.000 0.264 39 K C -0.831 175.768 176.600 -0.001 0.000 0.967 39 K CA -0.584 55.720 56.287 0.029 0.000 0.844 39 K CB 0.750 33.263 32.500 0.022 0.000 1.099 39 K HN 0.709 nan 8.250 nan 0.000 0.441 40 Y N 3.207 123.438 120.300 -0.115 0.000 2.620 40 Y HA -0.009 4.524 4.550 -0.027 0.000 0.330 40 Y C -0.418 175.428 175.900 -0.091 0.000 1.186 40 Y CA 0.316 58.318 58.100 -0.163 0.000 1.467 40 Y CB 0.669 39.027 38.460 -0.170 0.000 1.262 40 Y HN 0.562 nan 8.280 nan 0.000 0.550 41 D N 8.901 128.778 120.400 -0.872 0.000 2.453 41 D HA 0.246 4.870 4.640 -0.027 0.000 0.238 41 D C -2.035 173.733 176.300 -0.887 0.000 1.088 41 D CA -2.560 51.041 54.000 -0.664 0.000 0.854 41 D CB 1.613 42.235 40.800 -0.297 0.000 1.076 41 D HN 0.394 nan 8.370 nan 0.000 0.533 42 P HA -0.068 nan 4.420 nan 0.000 0.237 42 P C 0.805 178.005 177.300 -0.167 0.000 1.178 42 P CA 0.392 63.270 63.100 -0.369 0.000 0.766 42 P CB 0.207 31.861 31.700 -0.075 0.000 0.876 43 S N -1.182 114.419 115.700 -0.165 0.000 2.593 43 S HA 0.085 4.539 4.470 -0.027 0.000 0.217 43 S C 0.824 175.388 174.600 -0.059 0.000 0.966 43 S CA -0.316 57.836 58.200 -0.080 0.000 0.914 43 S CB -0.941 62.222 63.200 -0.061 0.000 0.776 43 S HN 0.053 nan 8.310 nan 0.000 0.523 44 L N 2.451 123.623 121.223 -0.086 0.000 2.319 44 L HA 0.346 4.670 4.340 -0.027 0.000 0.280 44 L C 0.321 177.201 176.870 0.016 0.000 1.099 44 L CA -0.419 54.412 54.840 -0.015 0.000 0.828 44 L CB 0.816 42.868 42.059 -0.011 0.000 1.150 44 L HN 0.125 nan 8.230 nan 0.000 0.442 45 K N 3.994 124.415 120.400 0.034 0.000 2.126 45 K HA 0.344 4.648 4.320 -0.027 0.000 0.257 45 K C -2.312 174.323 176.600 0.058 0.000 1.007 45 K CA -1.719 54.586 56.287 0.030 0.000 0.928 45 K CB 0.200 32.706 32.500 0.011 0.000 1.013 45 K HN 0.264 nan 8.250 nan 0.000 0.473 46 P HA -0.062 nan 4.420 nan 0.000 0.265 46 P C -0.834 176.486 177.300 0.033 0.000 1.193 46 P CA -0.233 62.899 63.100 0.053 0.000 0.765 46 P CB 0.363 32.076 31.700 0.021 0.000 0.823 47 L N 3.172 124.431 121.223 0.060 0.000 2.380 47 L HA 0.338 4.662 4.340 -0.027 0.000 0.273 47 L C 0.169 176.981 176.870 -0.097 0.000 1.138 47 L CA 0.592 55.398 54.840 -0.056 0.000 0.832 47 L CB 0.492 42.496 42.059 -0.092 0.000 1.124 47 L HN 0.227 nan 8.230 nan 0.000 0.454 48 S N 4.268 119.880 115.700 -0.148 0.000 2.640 48 S HA 0.645 5.099 4.470 -0.027 0.000 0.320 48 S C -1.109 173.355 174.600 -0.227 0.000 1.097 48 S CA -0.660 57.449 58.200 -0.153 0.000 1.092 48 S CB 0.682 63.814 63.200 -0.113 0.000 0.988 48 S HN 0.414 nan 8.310 nan 0.000 0.470 49 V N 5.039 124.788 119.914 -0.274 0.000 2.334 49 V HA 0.479 4.583 4.120 -0.027 0.000 0.281 49 V C -0.208 175.643 176.094 -0.403 0.000 1.016 49 V CA -0.612 61.414 62.300 -0.457 0.000 0.832 49 V CB 1.346 32.825 31.823 -0.574 0.000 0.999 49 V HN 0.862 nan 8.190 nan 0.000 0.439 50 S N 4.603 120.117 115.700 -0.310 0.000 2.516 50 S HA 0.462 4.916 4.470 -0.027 0.000 0.268 50 S C 0.070 174.712 174.600 0.070 0.000 1.251 50 S CA -0.449 57.679 58.200 -0.120 0.000 1.153 50 S CB 0.125 63.292 63.200 -0.054 0.000 1.009 50 S HN 0.746 nan 8.310 nan 0.000 0.479 51 Y N 1.225 121.504 120.300 -0.035 0.000 2.507 51 Y HA 0.012 4.547 4.550 -0.025 0.000 0.254 51 Y C 2.003 177.894 175.900 -0.014 0.000 1.171 51 Y CA -0.638 57.443 58.100 -0.032 0.000 1.238 51 Y CB 0.343 38.779 38.460 -0.041 0.000 1.148 51 Y HN 0.590 nan 8.280 nan 0.000 0.525 52 D N 0.235 120.711 120.400 0.127 0.000 2.158 52 D HA -0.223 4.401 4.640 -0.027 0.000 0.197 52 D C 1.031 177.372 176.300 0.068 0.000 0.995 52 D CA 1.306 55.349 54.000 0.072 0.000 0.846 52 D CB -0.107 40.715 40.800 0.037 0.000 0.941 52 D HN 0.319 nan 8.370 nan 0.000 0.456 53 Q N 0.286 120.131 119.800 0.076 0.000 2.220 53 Q HA 0.377 4.701 4.340 -0.027 0.000 0.205 53 Q C 0.248 176.303 176.000 0.090 0.000 0.865 53 Q CA -0.177 55.667 55.803 0.068 0.000 0.960 53 Q CB 0.755 29.526 28.738 0.054 0.000 1.097 53 Q HN 0.353 nan 8.270 nan 0.000 0.493 54 A N 1.259 124.141 122.820 0.104 0.000 2.540 54 A HA 0.242 4.546 4.320 -0.027 0.000 0.239 54 A C 0.032 177.766 177.584 0.250 0.000 1.061 54 A CA 0.559 52.680 52.037 0.141 0.000 0.758 54 A CB 0.191 19.207 19.000 0.027 0.000 0.991 54 A HN 0.093 nan 8.150 nan 0.000 0.502 55 T N 2.632 117.392 114.554 0.345 0.000 2.934 55 T HA 0.440 4.773 4.350 -0.027 0.000 0.328 55 T C 0.204 175.005 174.700 0.169 0.000 1.068 55 T CA -0.095 62.138 62.100 0.222 0.000 1.018 55 T CB 0.599 69.544 68.868 0.129 0.000 1.009 55 T HN 0.932 nan 8.240 nan 0.000 0.471 56 S N 3.125 118.762 115.700 -0.105 0.000 2.592 56 S HA 0.499 4.952 4.470 -0.027 0.000 0.271 56 S C 0.901 175.350 174.600 -0.252 0.000 1.326 56 S CA -0.805 57.038 58.200 -0.595 0.000 1.024 56 S CB 0.916 63.739 63.200 -0.629 0.000 0.921 56 S HN 0.584 nan 8.310 nan 0.000 0.527 57 L N 0.612 121.694 121.223 -0.234 0.000 2.515 57 L HA 0.402 4.726 4.340 -0.027 0.000 0.202 57 L C 0.937 177.775 176.870 -0.053 0.000 1.056 57 L CA -0.014 54.767 54.840 -0.098 0.000 0.847 57 L CB 0.040 42.062 42.059 -0.062 0.000 1.131 57 L HN 0.931 nan 8.230 nan 0.000 0.484 58 R N -0.852 119.614 120.500 -0.057 0.000 2.780 58 R HA 0.470 4.794 4.340 -0.027 0.000 0.280 58 R C -1.597 174.654 176.300 -0.081 0.000 1.016 58 R CA -0.777 55.326 56.100 0.006 0.000 0.854 58 R CB 1.382 31.665 30.300 -0.028 0.000 1.293 58 R HN -0.068 nan 8.270 nan 0.000 0.483 59 I N 1.241 121.718 120.570 -0.156 0.000 2.569 59 I HA 0.620 4.774 4.170 -0.027 0.000 0.296 59 I C -1.667 174.334 176.117 -0.194 0.000 1.028 59 I CA -1.484 59.639 61.300 -0.296 0.000 1.082 59 I CB 1.971 39.572 38.000 -0.664 0.000 1.264 59 I HN 0.654 nan 8.210 nan 0.000 0.429 60 L N 7.700 128.846 121.223 -0.129 0.000 2.408 60 L HA 0.524 4.848 4.340 -0.027 0.000 0.268 60 L C -1.290 175.557 176.870 -0.037 0.000 0.986 60 L CA -0.319 54.469 54.840 -0.086 0.000 0.820 60 L CB 1.791 43.806 42.059 -0.073 0.000 1.303 60 L HN 0.610 nan 8.230 nan 0.000 0.411 61 N N 2.641 121.312 118.700 -0.047 0.000 2.437 61 N HA 0.135 4.858 4.740 -0.027 0.000 0.243 61 N C -0.217 175.261 175.510 -0.053 0.000 1.041 61 N CA -0.193 52.847 53.050 -0.017 0.000 0.940 61 N CB 0.700 39.171 38.487 -0.026 0.000 1.133 61 N HN 0.812 nan 8.380 nan 0.000 0.506 62 N N 2.992 121.624 118.700 -0.113 0.000 2.322 62 N HA 0.152 4.876 4.740 -0.027 0.000 0.194 62 N C 1.092 176.530 175.510 -0.121 0.000 1.126 62 N CA 0.355 53.317 53.050 -0.147 0.000 0.845 62 N CB 0.221 38.578 38.487 -0.218 0.000 0.976 62 N HN 0.643 nan 8.380 nan 0.000 0.475 63 G N 0.336 109.106 108.800 -0.050 0.000 2.213 63 G HA2 -0.319 3.624 3.960 -0.027 0.000 0.236 63 G HA3 -0.319 3.624 3.960 -0.027 0.000 0.236 63 G C 0.699 175.748 174.900 0.248 0.000 0.991 63 G CA 0.472 45.613 45.100 0.069 0.000 0.629 63 G HN 0.709 nan 8.290 nan 0.000 0.517 64 H N -1.279 117.908 119.070 0.195 0.000 3.643 64 H HA 0.727 5.276 4.556 -0.011 0.000 0.256 64 H C 0.811 176.292 175.328 0.255 0.000 1.107 64 H CA 0.988 57.251 56.048 0.358 0.000 1.175 64 H CB 0.244 30.158 29.762 0.252 0.000 1.519 64 H HN 1.457 nan 8.280 nan 0.000 0.565 65 A N 1.073 123.798 122.820 -0.159 0.000 2.809 65 A HA 0.517 4.820 4.320 -0.027 0.000 0.310 65 A C -2.004 175.582 177.584 0.004 0.000 1.138 65 A CA -0.434 51.561 52.037 -0.071 0.000 0.610 65 A CB 0.545 19.449 19.000 -0.161 0.000 1.432 65 A HN 0.242 nan 8.150 nan 0.000 0.597 66 F N -0.092 119.881 119.950 0.039 0.000 2.556 66 F HA 0.827 5.324 4.527 -0.050 0.000 0.314 66 F C -0.991 174.785 175.800 -0.040 0.000 1.106 66 F CA -1.292 56.670 58.000 -0.063 0.000 0.911 66 F CB 1.451 40.375 39.000 -0.125 0.000 1.190 66 F HN 0.277 nan 8.300 nan 0.000 0.448 67 N N 2.269 121.008 118.700 0.065 0.000 2.372 67 N HA 0.456 5.179 4.740 -0.027 0.000 0.291 67 N C -1.334 174.099 175.510 -0.127 0.000 1.024 67 N CA -0.602 52.428 53.050 -0.034 0.000 0.873 67 N CB 2.547 41.003 38.487 -0.052 0.000 1.206 67 N HN 0.553 nan 8.380 nan 0.000 0.486 68 V N 2.695 122.390 119.914 -0.364 0.000 2.334 68 V HA 0.190 4.294 4.120 -0.027 0.000 0.267 68 V C 0.239 176.114 176.094 -0.366 0.000 1.040 68 V CA -0.561 61.410 62.300 -0.549 0.000 0.866 68 V CB 0.299 31.402 31.823 -1.201 0.000 1.019 68 V HN 0.532 nan 8.190 nan 0.000 0.468 69 E N 4.450 124.502 120.200 -0.246 0.000 2.277 69 E HA 0.613 4.947 4.350 -0.027 0.000 0.274 69 E C -1.215 175.257 176.600 -0.215 0.000 1.022 69 E CA -0.373 55.967 56.400 -0.100 0.000 0.853 69 E CB 1.478 31.133 29.700 -0.074 0.000 1.086 69 E HN 0.471 nan 8.360 nan 0.000 0.397 70 F N 0.468 120.414 119.950 -0.006 0.000 2.556 70 F HA 0.188 4.699 4.527 -0.027 0.000 0.327 70 F C 0.283 176.111 175.800 0.046 0.000 1.059 70 F CA -1.092 56.926 58.000 0.031 0.000 0.953 70 F CB 1.253 40.270 39.000 0.030 0.000 1.227 70 F HN 0.312 nan 8.300 nan 0.000 0.478 71 D N 1.615 122.152 120.400 0.228 0.000 2.352 71 D HA 0.083 4.707 4.640 -0.027 0.000 0.245 71 D C -0.199 176.224 176.300 0.205 0.000 1.224 71 D CA -0.119 53.980 54.000 0.165 0.000 0.879 71 D CB 0.432 41.302 40.800 0.116 0.000 1.057 71 D HN 0.544 nan 8.370 nan 0.000 0.491 72 D N 1.077 121.616 120.400 0.232 0.000 2.559 72 D HA -0.044 4.580 4.640 -0.027 0.000 0.234 72 D C 0.911 177.395 176.300 0.306 0.000 1.226 72 D CA -0.255 53.919 54.000 0.290 0.000 0.830 72 D CB -0.213 40.879 40.800 0.486 0.000 1.028 72 D HN 0.177 nan 8.370 nan 0.000 0.492 73 S N -1.266 114.556 115.700 0.203 0.000 2.527 73 S HA 0.039 4.493 4.470 -0.027 0.000 0.222 73 S C 0.767 175.453 174.600 0.144 0.000 0.985 73 S CA -0.005 58.298 58.200 0.173 0.000 0.921 73 S CB 0.001 63.270 63.200 0.115 0.000 0.772 73 S HN 0.262 nan 8.310 nan 0.000 0.529 74 Q N 0.471 120.344 119.800 0.123 0.000 2.496 74 Q HA 0.383 4.707 4.340 -0.027 0.000 0.286 74 Q C -1.702 174.333 176.000 0.058 0.000 1.103 74 Q CA -0.893 54.960 55.803 0.083 0.000 0.813 74 Q CB 1.179 29.956 28.738 0.066 0.000 1.444 74 Q HN 0.140 nan 8.270 nan 0.000 0.443 75 D N 1.523 121.941 120.400 0.030 0.000 2.498 75 D HA 0.108 4.731 4.640 -0.027 0.000 0.229 75 D C -1.098 175.207 176.300 0.008 0.000 1.188 75 D CA 0.509 54.508 54.000 -0.002 0.000 1.028 75 D CB -0.091 40.703 40.800 -0.010 0.000 1.087 75 D HN 0.220 nan 8.370 nan 0.000 0.510 76 K N 1.097 121.505 120.400 0.013 0.000 2.509 76 K HA 0.711 5.015 4.320 -0.027 0.000 0.266 76 K C -0.769 175.851 176.600 0.035 0.000 0.987 76 K CA -1.255 55.052 56.287 0.034 0.000 0.868 76 K CB 1.863 34.398 32.500 0.058 0.000 1.421 76 K HN 0.128 nan 8.250 nan 0.000 0.444 77 A N 0.402 123.266 122.820 0.073 0.000 1.759 77 A HA -0.091 4.212 4.320 -0.027 0.000 0.234 77 A C -0.158 177.523 177.584 0.161 0.000 1.288 77 A CA 0.680 52.802 52.037 0.142 0.000 0.717 77 A CB -1.906 17.053 19.000 -0.069 0.000 1.193 77 A HN 0.646 nan 8.150 nan 0.000 0.250 78 V N 0.473 120.477 119.914 0.150 0.000 2.864 78 V HA 0.930 5.034 4.120 -0.027 0.000 0.314 78 V C -0.215 175.877 176.094 -0.005 0.000 1.073 78 V CA -1.055 61.287 62.300 0.069 0.000 0.956 78 V CB 2.015 33.827 31.823 -0.019 0.000 1.023 78 V HN 1.530 nan 8.190 nan 0.000 0.435 79 L N 3.951 125.119 121.223 -0.091 0.000 2.341 79 L HA 0.881 5.204 4.340 -0.027 0.000 0.278 79 L C -0.294 176.465 176.870 -0.185 0.000 1.005 79 L CA 0.021 54.693 54.840 -0.281 0.000 0.818 79 L CB 1.349 42.999 42.059 -0.682 0.000 1.259 79 L HN 1.102 nan 8.230 nan 0.000 0.418 80 K N 3.111 123.402 120.400 -0.181 0.000 2.507 80 K HA 0.937 5.241 4.320 -0.027 0.000 0.284 80 K C -0.135 176.383 176.600 -0.136 0.000 1.038 80 K CA -0.592 55.628 56.287 -0.111 0.000 0.903 80 K CB 0.849 33.315 32.500 -0.057 0.000 1.531 80 K HN 1.003 nan 8.250 nan 0.000 0.430 81 G N -0.614 108.133 108.800 -0.088 0.000 2.642 81 G HA2 0.173 4.117 3.960 -0.027 0.000 0.231 81 G HA3 0.173 4.117 3.960 -0.027 0.000 0.231 81 G C 0.599 175.441 174.900 -0.096 0.000 1.338 81 G CA 0.423 45.479 45.100 -0.073 0.000 0.883 81 G HN 1.857 nan 8.290 nan 0.000 0.570 82 G N -0.865 107.913 108.800 -0.037 0.000 2.583 82 G HA2 -0.066 3.878 3.960 -0.027 0.000 0.292 82 G HA3 -0.066 3.878 3.960 -0.027 0.000 0.292 82 G C -0.339 174.568 174.900 0.012 0.000 1.203 82 G CA 1.696 46.804 45.100 0.014 0.000 0.987 82 G HN 1.604 nan 8.290 nan 0.000 0.554 83 P HA 0.255 nan 4.420 nan 0.000 0.255 83 P C 0.734 178.003 177.300 -0.052 0.000 1.248 83 P CA 0.238 63.330 63.100 -0.013 0.000 0.807 83 P CB 0.051 31.754 31.700 0.006 0.000 1.150 84 L N 0.549 121.710 121.223 -0.103 0.000 2.371 84 L HA 0.340 4.664 4.340 -0.027 0.000 0.272 84 L C 0.204 177.092 176.870 0.029 0.000 1.124 84 L CA -0.255 54.544 54.840 -0.067 0.000 0.816 84 L CB 0.228 42.171 42.059 -0.193 0.000 1.129 84 L HN -0.254 nan 8.230 nan 0.000 0.448 85 D N 1.925 122.388 120.400 0.105 0.000 2.344 85 D HA 0.583 5.207 4.640 -0.027 0.000 0.239 85 D C 0.450 176.797 176.300 0.078 0.000 1.064 85 D CA 0.490 54.530 54.000 0.065 0.000 0.829 85 D CB 1.838 42.665 40.800 0.045 0.000 1.129 85 D HN 0.776 nan 8.370 nan 0.000 0.506 86 G N 1.938 110.750 108.800 0.020 0.000 2.615 86 G HA2 -0.059 3.884 3.960 -0.027 0.000 0.218 86 G HA3 -0.059 3.884 3.960 -0.027 0.000 0.218 86 G C -0.334 174.568 174.900 0.002 0.000 1.339 86 G CA -0.228 44.851 45.100 -0.036 0.000 0.884 86 G HN 0.775 nan 8.290 nan 0.000 0.559 87 T N -2.334 112.165 114.554 -0.092 0.000 2.841 87 T HA 0.699 5.033 4.350 -0.027 0.000 0.283 87 T C -0.849 173.747 174.700 -0.172 0.000 1.000 87 T CA -0.603 61.464 62.100 -0.055 0.000 0.977 87 T CB 1.968 70.778 68.868 -0.098 0.000 0.979 87 T HN 0.819 nan 8.240 nan 0.000 0.446 88 Y N 0.801 120.984 120.300 -0.194 0.000 2.364 88 Y HA 0.573 5.106 4.550 -0.029 0.000 0.340 88 Y C 0.714 176.475 175.900 -0.231 0.000 0.975 88 Y CA -1.220 56.755 58.100 -0.209 0.000 1.089 88 Y CB 1.960 40.333 38.460 -0.146 0.000 1.192 88 Y HN 0.582 nan 8.280 nan 0.000 0.454 89 R N 3.260 123.542 120.500 -0.363 0.000 2.346 89 R HA 0.410 4.734 4.340 -0.027 0.000 0.311 89 R C -1.156 175.021 176.300 -0.204 0.000 0.983 89 R CA -1.011 54.854 56.100 -0.392 0.000 0.880 89 R CB 0.827 30.634 30.300 -0.822 0.000 1.100 89 R HN 0.713 nan 8.270 nan 0.000 0.453 90 L N 5.713 126.911 121.223 -0.041 0.000 2.462 90 L HA 0.094 4.417 4.340 -0.027 0.000 0.272 90 L C 0.401 177.214 176.870 -0.095 0.000 1.166 90 L CA 0.878 55.569 54.840 -0.250 0.000 0.880 90 L CB 0.690 42.470 42.059 -0.466 0.000 1.142 90 L HN 0.882 nan 8.230 nan 0.000 0.473 91 I N 2.364 122.936 120.570 0.003 0.000 4.124 91 I HA 0.197 4.351 4.170 -0.027 0.000 0.311 91 I C -0.321 175.904 176.117 0.179 0.000 1.259 91 I CA 0.069 61.484 61.300 0.191 0.000 1.315 91 I CB 0.285 38.467 38.000 0.303 0.000 1.223 91 I HN 0.900 nan 8.210 nan 0.000 0.441 92 Q N 0.475 120.342 119.800 0.111 0.000 2.756 92 Q HA 0.391 4.714 4.340 -0.027 0.000 0.295 92 Q C -1.330 174.784 176.000 0.191 0.000 0.903 92 Q CA -0.804 55.114 55.803 0.192 0.000 0.768 92 Q CB 1.375 30.161 28.738 0.080 0.000 1.472 92 Q HN 0.151 nan 8.270 nan 0.000 0.416 93 F N -1.212 118.840 119.950 0.169 0.000 2.613 93 F HA 0.930 5.445 4.527 -0.020 0.000 0.310 93 F C -1.074 174.703 175.800 -0.038 0.000 1.085 93 F CA -0.534 57.459 58.000 -0.012 0.000 0.945 93 F CB 1.901 40.862 39.000 -0.065 0.000 1.298 93 F HN 0.926 nan 8.300 nan 0.000 0.455 94 H N -0.569 118.574 119.070 0.121 0.000 2.918 94 H HA 0.645 5.188 4.556 -0.023 0.000 0.303 94 H C -2.277 172.854 175.328 -0.329 0.000 1.380 94 H CA -1.108 54.846 56.048 -0.157 0.000 1.134 94 H CB 1.674 31.348 29.762 -0.146 0.000 1.842 94 H HN 0.661 nan 8.280 nan 0.000 0.533 95 F N -0.401 119.504 119.950 -0.075 0.000 2.640 95 F HA 0.524 5.030 4.527 -0.035 0.000 0.324 95 F C 0.058 175.910 175.800 0.087 0.000 1.077 95 F CA -0.684 57.389 58.000 0.122 0.000 0.965 95 F CB 1.865 41.114 39.000 0.414 0.000 1.351 95 F HN 0.420 nan 8.300 nan 0.000 0.487 96 H N -0.123 119.288 119.070 0.570 0.000 2.667 96 H HA 0.359 4.903 4.556 -0.021 0.000 0.353 96 H C -1.570 174.061 175.328 0.505 0.000 1.072 96 H CA -0.913 55.323 56.048 0.313 0.000 1.214 96 H CB 2.177 32.101 29.762 0.270 0.000 1.600 96 H HN 0.809 nan 8.280 nan 0.000 0.527 97 W N 1.626 123.169 121.300 0.405 0.000 3.018 97 W HA 0.698 5.331 4.660 -0.046 0.000 0.352 97 W C -0.718 176.000 176.519 0.332 0.000 1.230 97 W CA -1.322 56.212 57.345 0.315 0.000 1.162 97 W CB 0.486 30.136 29.460 0.318 0.000 1.483 97 W HN 0.680 nan 8.180 nan 0.000 0.584 98 G N -0.270 108.808 108.800 0.463 0.000 2.705 98 G HA2 0.425 4.369 3.960 -0.027 0.000 0.299 98 G HA3 0.425 4.369 3.960 -0.027 0.000 0.299 98 G C 0.186 175.319 174.900 0.387 0.000 1.315 98 G CA -0.410 44.924 45.100 0.389 0.000 1.045 98 G HN 0.928 nan 8.290 nan 0.000 0.517 99 S N -1.557 114.326 115.700 0.305 0.000 2.524 99 S HA 0.327 4.781 4.470 -0.027 0.000 0.216 99 S C 0.596 175.304 174.600 0.178 0.000 0.987 99 S CA -0.027 58.315 58.200 0.237 0.000 0.909 99 S CB -0.274 63.047 63.200 0.202 0.000 0.781 99 S HN 0.305 nan 8.310 nan 0.000 0.521 100 L N 0.633 121.956 121.223 0.166 0.000 2.376 100 L HA 0.491 4.814 4.340 -0.027 0.000 0.258 100 L C -0.127 176.795 176.870 0.085 0.000 1.013 100 L CA -0.922 53.983 54.840 0.107 0.000 0.822 100 L CB 1.650 43.762 42.059 0.089 0.000 1.388 100 L HN -0.182 nan 8.230 nan 0.000 0.413 101 D N 1.289 121.719 120.400 0.050 0.000 2.218 101 D HA -0.093 4.530 4.640 -0.027 0.000 0.204 101 D C 1.779 178.080 176.300 0.002 0.000 0.976 101 D CA 1.375 55.392 54.000 0.028 0.000 0.853 101 D CB 0.083 40.889 40.800 0.010 0.000 0.939 101 D HN 0.818 nan 8.370 nan 0.000 0.481 102 G N -0.120 108.676 108.800 -0.006 0.000 2.776 102 G HA2 -0.053 3.891 3.960 -0.027 0.000 0.209 102 G HA3 -0.053 3.891 3.960 -0.027 0.000 0.209 102 G C 0.448 175.297 174.900 -0.085 0.000 1.145 102 G CA 0.149 45.222 45.100 -0.046 0.000 0.791 102 G HN 0.391 nan 8.290 nan 0.000 0.530 103 Q N -3.696 116.056 119.800 -0.081 0.000 2.575 103 Q HA 0.594 4.918 4.340 -0.027 0.000 0.290 103 Q C 0.068 175.912 176.000 -0.259 0.000 0.963 103 Q CA -0.529 55.130 55.803 -0.240 0.000 0.783 103 Q CB 1.427 30.071 28.738 -0.155 0.000 1.467 103 Q HN 0.365 nan 8.270 nan 0.000 0.402 104 G N 0.490 108.871 108.800 -0.698 0.000 3.382 104 G HA2 -0.151 3.792 3.960 -0.027 0.000 0.214 104 G HA3 -0.151 3.792 3.960 -0.027 0.000 0.214 104 G C 0.062 174.789 174.900 -0.288 0.000 1.025 104 G CA 0.092 44.944 45.100 -0.414 0.000 0.869 104 G HN 1.129 nan 8.290 nan 0.000 0.458 105 S N 0.463 116.046 115.700 -0.195 0.000 2.603 105 S HA 0.608 5.062 4.470 -0.027 0.000 0.268 105 S C 0.829 175.432 174.600 0.005 0.000 1.317 105 S CA 0.582 58.841 58.200 0.098 0.000 1.012 105 S CB 2.085 65.502 63.200 0.362 0.000 0.926 105 S HN 0.367 nan 8.310 nan 0.000 0.539 106 E N 0.630 120.926 120.200 0.161 0.000 2.079 106 E HA 0.042 4.376 4.350 -0.027 0.000 0.191 106 E C -0.096 176.501 176.600 -0.005 0.000 0.961 106 E CA 0.455 56.903 56.400 0.081 0.000 0.823 106 E CB -0.190 29.485 29.700 -0.042 0.000 0.789 106 E HN 0.771 nan 8.360 nan 0.000 0.459 107 H N 0.691 119.880 119.070 0.200 0.000 2.615 107 H HA 0.146 4.686 4.556 -0.028 0.000 0.363 107 H C 0.057 175.545 175.328 0.267 0.000 1.148 107 H CA 0.463 56.634 56.048 0.205 0.000 1.401 107 H CB 0.955 30.881 29.762 0.272 0.000 1.461 107 H HN 0.027 nan 8.280 nan 0.000 0.588 108 T N -1.115 113.563 114.554 0.206 0.000 2.916 108 T HA 0.601 4.934 4.350 -0.027 0.000 0.292 108 T C -0.905 173.772 174.700 -0.038 0.000 1.055 108 T CA -1.028 61.089 62.100 0.029 0.000 1.009 108 T CB 1.236 70.075 68.868 -0.047 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.327 122.163 119.914 -0.131 0.000 2.350 109 V HA 0.370 4.473 4.120 -0.027 0.000 0.285 109 V C -0.478 175.526 176.094 -0.149 0.000 1.014 109 V CA -0.621 61.572 62.300 -0.178 0.000 0.831 109 V CB 0.646 32.400 31.823 -0.115 0.000 1.000 109 V HN 1.110 nan 8.190 nan 0.000 0.433 110 D N 4.648 124.961 120.400 -0.146 0.000 2.708 110 D HA -0.172 4.452 4.640 -0.027 0.000 0.236 110 D C 1.050 177.300 176.300 -0.082 0.000 1.146 110 D CA 0.931 54.877 54.000 -0.089 0.000 0.662 110 D CB -0.467 40.299 40.800 -0.056 0.000 1.059 110 D HN 0.792 nan 8.370 nan 0.000 0.428 111 K N -2.632 117.712 120.400 -0.093 0.000 3.547 111 K HA -0.258 4.046 4.320 -0.027 0.000 0.309 111 K C 0.547 177.074 176.600 -0.121 0.000 1.324 111 K CA 1.350 57.585 56.287 -0.087 0.000 0.988 111 K CB -1.397 31.066 32.500 -0.062 0.000 1.261 111 K HN 0.614 nan 8.250 nan 0.000 0.444 112 K N 2.379 122.681 120.400 -0.164 0.000 2.368 112 K HA 0.118 4.422 4.320 -0.027 0.000 0.282 112 K C -0.468 175.950 176.600 -0.304 0.000 1.035 112 K CA 0.163 56.297 56.287 -0.255 0.000 0.973 112 K CB 0.488 32.786 32.500 -0.337 0.000 0.957 112 K HN -0.018 nan 8.250 nan 0.000 0.474 113 K N 3.633 123.848 120.400 -0.308 0.000 2.185 113 K HA 0.194 4.498 4.320 -0.027 0.000 0.269 113 K C -0.920 175.482 176.600 -0.329 0.000 0.987 113 K CA -0.639 55.481 56.287 -0.278 0.000 0.865 113 K CB 0.955 33.281 32.500 -0.291 0.000 1.090 113 K HN 0.395 nan 8.250 nan 0.000 0.450 114 Y N 0.029 120.206 120.300 -0.206 0.000 2.408 114 Y HA 0.172 4.705 4.550 -0.028 0.000 0.324 114 Y C 1.454 177.322 175.900 -0.052 0.000 1.302 114 Y CA -0.085 57.948 58.100 -0.111 0.000 1.384 114 Y CB 1.026 39.459 38.460 -0.047 0.000 1.367 114 Y HN 0.739 nan 8.280 nan 0.000 0.525 115 A N 0.757 123.687 122.820 0.184 0.000 2.015 115 A HA 0.353 4.657 4.320 -0.027 0.000 0.219 115 A C 0.773 178.473 177.584 0.193 0.000 1.163 115 A CA 1.638 53.749 52.037 0.124 0.000 0.646 115 A CB -0.561 18.494 19.000 0.092 0.000 0.806 115 A HN 0.774 nan 8.150 nan 0.000 0.448 116 A N -1.878 121.107 122.820 0.274 0.000 2.511 116 A HA 0.659 4.963 4.320 -0.027 0.000 0.293 116 A C -1.095 176.731 177.584 0.404 0.000 1.098 116 A CA -0.212 52.048 52.037 0.371 0.000 0.643 116 A CB 0.597 19.836 19.000 0.399 0.000 1.302 116 A HN 0.207 nan 8.150 nan 0.000 0.446 117 E N -0.216 120.243 120.200 0.432 0.000 2.304 117 E HA 0.504 4.838 4.350 -0.027 0.000 0.277 117 E C -2.043 174.662 176.600 0.174 0.000 0.898 117 E CA -0.635 55.932 56.400 0.278 0.000 0.764 117 E CB 1.824 31.649 29.700 0.208 0.000 1.216 117 E HN 0.796 nan 8.360 nan 0.000 0.419 118 L N 4.503 125.764 121.223 0.063 0.000 2.289 118 L HA 0.441 4.764 4.340 -0.027 0.000 0.285 118 L C -1.481 175.315 176.870 -0.125 0.000 1.049 118 L CA -0.049 54.648 54.840 -0.237 0.000 0.804 118 L CB 0.963 42.889 42.059 -0.221 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.506 124.407 119.070 -0.282 0.000 2.646 119 H HA 0.475 5.014 4.556 -0.028 0.000 0.328 119 H C -1.096 174.111 175.328 -0.201 0.000 0.998 119 H CA -0.839 55.112 56.048 -0.161 0.000 1.225 119 H CB 1.472 31.169 29.762 -0.110 0.000 1.457 119 H HN 0.501 nan 8.280 nan 0.000 0.505 120 L N 4.611 125.873 121.223 0.065 0.000 2.262 120 L HA 0.279 4.602 4.340 -0.027 0.000 0.288 120 L C -0.434 176.399 176.870 -0.063 0.000 1.035 120 L CA -0.737 54.111 54.840 0.012 0.000 0.820 120 L CB 1.222 43.338 42.059 0.095 0.000 1.204 120 L HN 0.358 nan 8.230 nan 0.000 0.424 121 V N 2.791 122.637 119.914 -0.114 0.000 2.432 121 V HA 0.340 4.444 4.120 -0.027 0.000 0.275 121 V C -0.467 175.517 176.094 -0.183 0.000 1.043 121 V CA -0.598 61.688 62.300 -0.024 0.000 0.925 121 V CB 0.775 32.695 31.823 0.161 0.000 0.985 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.331 122.487 119.070 0.143 0.000 2.690 122 H HA 0.610 5.151 4.556 -0.025 0.000 0.368 122 H C -0.728 174.813 175.328 0.354 0.000 1.150 122 H CA -0.738 55.411 56.048 0.169 0.000 1.174 122 H CB 1.445 31.256 29.762 0.081 0.000 1.684 122 H HN 0.785 nan 8.280 nan 0.000 0.538 123 W N 1.181 122.704 121.300 0.372 0.000 2.606 123 W HA 0.429 5.072 4.660 -0.028 0.000 0.332 123 W C -0.519 176.025 176.519 0.041 0.000 1.052 123 W CA -0.926 56.579 57.345 0.266 0.000 1.223 123 W CB 0.811 30.423 29.460 0.253 0.000 1.383 123 W HN 0.461 nan 8.180 nan 0.000 0.524 124 N N 3.219 121.910 118.700 -0.015 0.000 2.434 124 N HA -0.028 4.696 4.740 -0.027 0.000 0.268 124 N C 0.651 176.063 175.510 -0.162 0.000 1.256 124 N CA 0.591 53.266 53.050 -0.626 0.000 0.914 124 N CB 0.811 38.973 38.487 -0.541 0.000 1.088 124 N HN 0.536 nan 8.380 nan 0.000 0.478 128 Y N 1.612 121.956 120.300 0.073 0.000 2.485 128 Y HA 0.278 4.811 4.550 -0.027 0.000 0.260 128 Y C 1.733 177.668 175.900 0.059 0.000 1.173 128 Y CA 0.181 58.311 58.100 0.051 0.000 1.252 128 Y CB 1.448 39.920 38.460 0.020 0.000 1.123 128 Y HN 0.447 nan 8.280 nan 0.000 0.524 129 G N 1.049 109.997 108.800 0.246 0.000 2.708 129 G HA2 -0.363 3.581 3.960 -0.027 0.000 0.229 129 G HA3 -0.363 3.581 3.960 -0.027 0.000 0.229 129 G C -0.068 174.845 174.900 0.023 0.000 1.236 129 G CA 0.854 46.059 45.100 0.176 0.000 0.749 129 G HN 0.477 nan 8.290 nan 0.000 0.515 130 D N -1.808 118.406 120.400 -0.311 0.000 2.665 130 D HA 0.512 5.136 4.640 -0.027 0.000 0.287 130 D C 0.599 176.304 176.300 -0.993 0.000 1.266 130 D CA -0.194 53.199 54.000 -1.013 0.000 0.830 130 D CB -0.123 40.392 40.800 -0.475 0.000 1.356 130 D HN 0.370 nan 8.370 nan 0.000 0.437 131 F N 0.922 120.077 119.950 -1.326 0.000 2.134 131 F HA 0.088 4.601 4.527 -0.023 0.000 0.299 131 F C 2.169 177.782 175.800 -0.311 0.000 1.097 131 F CA 2.536 60.095 58.000 -0.735 0.000 1.264 131 F CB -0.408 38.248 39.000 -0.574 0.000 1.001 131 F HN 0.496 nan 8.300 nan 0.000 0.479 132 G N 0.593 109.288 108.800 -0.175 0.000 2.440 132 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.218 132 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.218 132 G C 1.709 176.465 174.900 -0.239 0.000 1.154 132 G CA 0.901 45.906 45.100 -0.159 0.000 0.767 132 G HN 0.231 nan 8.290 nan 0.000 0.552 133 K N 0.744 121.014 120.400 -0.217 0.000 2.186 133 K HA 0.233 4.537 4.320 -0.027 0.000 0.202 133 K C 2.846 179.283 176.600 -0.272 0.000 1.052 133 K CA 0.910 57.086 56.287 -0.186 0.000 0.965 133 K CB -0.650 31.796 32.500 -0.090 0.000 0.746 133 K HN 0.252 nan 8.250 nan 0.000 0.457 134 A N 1.844 124.518 122.820 -0.244 0.000 1.908 134 A HA -0.144 4.160 4.320 -0.027 0.000 0.218 134 A C 2.299 179.687 177.584 -0.326 0.000 1.181 134 A CA 2.082 53.997 52.037 -0.204 0.000 0.627 134 A CB -0.933 18.099 19.000 0.054 0.000 0.818 134 A HN 0.157 nan 8.150 nan 0.000 0.445 135 V N -2.363 117.280 119.914 -0.452 0.000 3.026 135 V HA -0.188 3.916 4.120 -0.027 0.000 0.265 135 V C 1.496 177.436 176.094 -0.256 0.000 1.121 135 V CA 2.015 64.087 62.300 -0.381 0.000 1.142 135 V CB -1.098 30.427 31.823 -0.497 0.000 0.730 135 V HN 0.654 nan 8.190 nan 0.000 0.503 136 Q N 0.090 119.727 119.800 -0.272 0.000 2.320 136 Q HA 0.226 4.549 4.340 -0.027 0.000 0.201 136 Q C -0.071 175.783 176.000 -0.244 0.000 0.910 136 Q CA 0.030 55.705 55.803 -0.213 0.000 0.946 136 Q CB 0.290 28.915 28.738 -0.189 0.000 1.062 136 Q HN 0.658 nan 8.270 nan 0.000 0.503 137 Q N -0.362 119.248 119.800 -0.318 0.000 2.345 137 Q HA 0.241 4.565 4.340 -0.027 0.000 0.268 137 Q C -2.089 173.825 176.000 -0.144 0.000 1.054 137 Q CA -2.353 53.253 55.803 -0.330 0.000 0.835 137 Q CB 1.246 29.516 28.738 -0.779 0.000 1.339 137 Q HN -0.148 nan 8.270 nan 0.000 0.447 138 P HA -0.147 nan 4.420 nan 0.000 0.218 138 P C 0.079 177.408 177.300 0.049 0.000 1.148 138 P CA 1.438 64.541 63.100 0.004 0.000 0.822 138 P CB 0.317 32.031 31.700 0.024 0.000 0.784 139 D N -2.347 118.116 120.400 0.104 0.000 2.788 139 D HA 0.157 4.780 4.640 -0.027 0.000 0.289 139 D C 1.437 177.928 176.300 0.318 0.000 1.340 139 D CA -0.429 53.692 54.000 0.202 0.000 0.831 139 D CB -0.901 40.035 40.800 0.227 0.000 1.103 139 D HN 0.010 nan 8.370 nan 0.000 0.476 140 G N 0.102 109.014 108.800 0.186 0.000 2.464 140 G HA2 0.155 4.098 3.960 -0.027 0.000 0.217 140 G HA3 0.155 4.098 3.960 -0.027 0.000 0.217 140 G C 0.590 175.671 174.900 0.301 0.000 1.138 140 G CA 0.276 45.499 45.100 0.205 0.000 0.793 140 G HN 0.299 nan 8.290 nan 0.000 0.539 141 L N -0.435 120.948 121.223 0.267 0.000 2.333 141 L HA 0.757 5.080 4.340 -0.027 0.000 0.263 141 L C -0.723 176.203 176.870 0.093 0.000 1.014 141 L CA -1.192 53.814 54.840 0.278 0.000 0.820 141 L CB 2.496 44.620 42.059 0.108 0.000 1.352 141 L HN 0.006 nan 8.230 nan 0.000 0.421 142 A N 1.740 124.543 122.820 -0.030 0.000 2.353 142 A HA 0.748 5.052 4.320 -0.027 0.000 0.299 142 A C -1.164 176.269 177.584 -0.251 0.000 1.089 142 A CA -0.438 51.350 52.037 -0.414 0.000 0.736 142 A CB 1.574 20.023 19.000 -0.918 0.000 1.195 142 A HN 0.333 nan 8.150 nan 0.000 0.447 143 V N 3.361 122.963 119.914 -0.519 0.000 2.409 143 V HA 0.384 4.488 4.120 -0.027 0.000 0.291 143 V C -0.514 175.380 176.094 -0.332 0.000 1.020 143 V CA -0.540 61.468 62.300 -0.486 0.000 0.848 143 V CB 1.398 32.535 31.823 -1.143 0.000 0.990 143 V HN 0.817 nan 8.190 nan 0.000 0.430 144 L N 5.269 126.463 121.223 -0.047 0.000 2.260 144 L HA 0.774 5.098 4.340 -0.027 0.000 0.289 144 L C 0.583 177.519 176.870 0.111 0.000 1.057 144 L CA 0.414 55.254 54.840 -0.000 0.000 0.811 144 L CB 0.717 42.805 42.059 0.048 0.000 1.184 144 L HN 0.705 nan 8.230 nan 0.000 0.429 145 G N 6.392 115.286 108.800 0.157 0.000 2.343 145 G HA2 0.641 4.585 3.960 -0.027 0.000 0.319 145 G HA3 0.641 4.585 3.960 -0.027 0.000 0.319 145 G C -0.926 173.946 174.900 -0.046 0.000 1.126 145 G CA -0.452 44.786 45.100 0.230 0.000 0.889 145 G HN 0.603 nan 8.290 nan 0.000 0.457 146 I N 1.584 122.108 120.570 -0.077 0.000 2.499 146 I HA 0.309 4.462 4.170 -0.027 0.000 0.288 146 I C -0.806 175.217 176.117 -0.155 0.000 1.048 146 I CA -0.668 60.546 61.300 -0.142 0.000 1.062 146 I CB 2.087 40.074 38.000 -0.021 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.831 125.742 119.950 -0.064 0.000 2.418 147 F HA 0.395 4.905 4.527 -0.028 0.000 0.341 147 F C -0.030 175.704 175.800 -0.111 0.000 1.120 147 F CA -0.326 57.541 58.000 -0.221 0.000 1.232 147 F CB 0.579 39.043 39.000 -0.895 0.000 1.175 147 F HN 0.155 nan 8.300 nan 0.000 0.569 148 L N 3.028 124.387 121.223 0.227 0.000 2.362 148 L HA 0.452 4.776 4.340 -0.027 0.000 0.275 148 L C -0.391 176.622 176.870 0.238 0.000 0.998 148 L CA -0.707 54.251 54.840 0.196 0.000 0.820 148 L CB 1.785 43.956 42.059 0.188 0.000 1.270 148 L HN 0.609 nan 8.230 nan 0.000 0.415 149 K N 1.895 122.414 120.400 0.198 0.000 2.340 149 K HA 0.824 5.128 4.320 -0.027 0.000 0.244 149 K C -1.261 175.389 176.600 0.084 0.000 0.973 149 K CA -0.926 55.479 56.287 0.197 0.000 0.828 149 K CB 2.076 34.719 32.500 0.238 0.000 1.226 149 K HN 0.161 nan 8.250 nan 0.000 0.437 150 V N 1.709 121.652 119.914 0.049 0.000 2.406 150 V HA 0.509 4.613 4.120 -0.027 0.000 0.272 150 V C 0.477 176.577 176.094 0.010 0.000 1.043 150 V CA 0.635 62.940 62.300 0.007 0.000 0.915 150 V CB 0.312 32.129 31.823 -0.009 0.000 0.988 150 V HN 1.111 nan 8.190 nan 0.000 0.466 151 G N 3.635 112.436 108.800 0.002 0.000 3.183 151 G HA2 0.179 4.123 3.960 -0.027 0.000 0.140 151 G HA3 0.179 4.123 3.960 -0.027 0.000 0.140 151 G C -0.222 174.677 174.900 -0.001 0.000 1.209 151 G CA -0.121 44.982 45.100 0.005 0.000 1.438 151 G HN 0.529 nan 8.290 nan 0.000 0.700 152 S N 0.941 116.644 115.700 0.005 0.000 2.585 152 S HA 0.600 5.053 4.470 -0.027 0.000 0.273 152 S C 0.689 175.289 174.600 0.000 0.000 1.339 152 S CA 0.217 58.419 58.200 0.004 0.000 1.028 152 S CB 1.252 64.457 63.200 0.009 0.000 0.906 152 S HN 1.150 nan 8.310 nan 0.000 0.528 153 A N 1.923 124.741 122.820 -0.002 0.000 2.386 153 A HA 0.432 4.736 4.320 -0.027 0.000 0.248 153 A C 0.170 177.762 177.584 0.013 0.000 1.082 153 A CA -0.186 51.848 52.037 -0.005 0.000 0.789 153 A CB 0.078 19.076 19.000 -0.004 0.000 1.025 153 A HN 0.564 nan 8.150 nan 0.000 0.490 154 K N 2.420 122.832 120.400 0.020 0.000 2.347 154 K HA 0.450 4.754 4.320 -0.027 0.000 0.262 154 K C -2.319 174.322 176.600 0.067 0.000 1.052 154 K CA -2.261 54.055 56.287 0.048 0.000 0.946 154 K CB 1.024 33.564 32.500 0.066 0.000 1.220 154 K HN 0.275 nan 8.250 nan 0.000 0.450 155 P HA -0.160 nan 4.420 nan 0.000 0.216 155 P C 0.912 178.278 177.300 0.109 0.000 1.157 155 P CA 1.390 64.531 63.100 0.068 0.000 0.880 155 P CB 0.235 31.963 31.700 0.047 0.000 0.791 156 G N -0.914 107.955 108.800 0.115 0.000 2.535 156 G HA2 -0.200 3.744 3.960 -0.027 0.000 0.218 156 G HA3 -0.200 3.744 3.960 -0.027 0.000 0.218 156 G C 1.291 176.396 174.900 0.341 0.000 1.122 156 G CA 0.252 45.447 45.100 0.160 0.000 0.769 156 G HN 0.250 nan 8.290 nan 0.000 0.549 157 L N -0.550 120.848 121.223 0.292 0.000 2.477 157 L HA 0.318 4.642 4.340 -0.027 0.000 0.220 157 L C 2.475 179.512 176.870 0.277 0.000 1.106 157 L CA 0.918 55.966 54.840 0.347 0.000 0.851 157 L CB 0.034 42.228 42.059 0.226 0.000 0.994 157 L HN 0.138 nan 8.230 nan 0.000 0.462 158 Q N 0.470 120.394 119.800 0.207 0.000 2.112 158 Q HA -0.251 4.073 4.340 -0.027 0.000 0.206 158 Q C 2.081 178.188 176.000 0.179 0.000 0.987 158 Q CA 1.963 57.855 55.803 0.148 0.000 0.858 158 Q CB -0.113 28.689 28.738 0.106 0.000 0.905 158 Q HN 0.469 nan 8.270 nan 0.000 0.420 159 K N -1.035 119.535 120.400 0.283 0.000 2.103 159 K HA -0.118 4.186 4.320 -0.027 0.000 0.207 159 K C 1.961 178.755 176.600 0.324 0.000 1.048 159 K CA 1.435 57.915 56.287 0.321 0.000 0.930 159 K CB -0.105 32.658 32.500 0.439 0.000 0.716 159 K HN 0.092 nan 8.250 nan 0.000 0.444 160 V N 0.780 120.845 119.914 0.251 0.000 2.307 160 V HA -0.197 3.907 4.120 -0.027 0.000 0.245 160 V C 2.250 178.243 176.094 -0.170 0.000 1.045 160 V CA 1.352 63.621 62.300 -0.050 0.000 1.024 160 V CB -0.236 31.604 31.823 0.029 0.000 0.651 160 V HN 0.067 nan 8.190 nan 0.000 0.449 161 V N 0.302 120.210 119.914 -0.010 0.000 2.343 161 V HA -0.259 3.845 4.120 -0.027 0.000 0.247 161 V C 2.222 178.267 176.094 -0.083 0.000 1.051 161 V CA 2.192 64.472 62.300 -0.034 0.000 1.036 161 V CB -0.681 31.164 31.823 0.035 0.000 0.654 161 V HN 0.573 nan 8.190 nan 0.000 0.451 162 D N -0.585 119.799 120.400 -0.027 0.000 2.264 162 D HA -0.094 4.530 4.640 -0.027 0.000 0.208 162 D C 1.933 178.195 176.300 -0.063 0.000 0.966 162 D CA 1.010 54.994 54.000 -0.026 0.000 0.864 162 D CB 0.119 40.933 40.800 0.024 0.000 0.933 162 D HN 0.378 nan 8.370 nan 0.000 0.499 163 V N 0.714 120.563 119.914 -0.109 0.000 3.406 163 V HA -0.017 4.087 4.120 -0.027 0.000 0.263 163 V C 2.119 178.048 176.094 -0.275 0.000 1.172 163 V CA 0.351 62.556 62.300 -0.159 0.000 1.140 163 V CB -0.160 31.561 31.823 -0.169 0.000 0.784 163 V HN 0.127 nan 8.190 nan 0.000 0.467 164 L N -0.139 120.876 121.223 -0.348 0.000 2.127 164 L HA -0.166 4.157 4.340 -0.027 0.000 0.211 164 L C 2.383 179.108 176.870 -0.242 0.000 1.089 164 L CA 1.951 56.552 54.840 -0.398 0.000 0.757 164 L CB -0.727 41.062 42.059 -0.449 0.000 0.899 164 L HN 0.388 nan 8.230 nan 0.000 0.434 165 D N 0.149 120.448 120.400 -0.168 0.000 2.263 165 D HA -0.152 4.472 4.640 -0.027 0.000 0.208 165 D C 2.051 178.290 176.300 -0.103 0.000 0.971 165 D CA 1.510 55.443 54.000 -0.112 0.000 0.867 165 D CB 0.293 41.045 40.800 -0.079 0.000 0.929 165 D HN 0.408 nan 8.370 nan 0.000 0.492 166 S N -0.155 115.472 115.700 -0.120 0.000 2.548 166 S HA 0.017 4.471 4.470 -0.027 0.000 0.215 166 S C 1.524 176.057 174.600 -0.112 0.000 0.976 166 S CA -0.289 57.851 58.200 -0.100 0.000 0.908 166 S CB -0.298 62.850 63.200 -0.088 0.000 0.781 166 S HN 0.436 nan 8.310 nan 0.000 0.519 167 I N -2.116 118.365 120.570 -0.149 0.000 3.083 167 I HA 0.492 4.646 4.170 -0.027 0.000 0.336 167 I C 1.003 177.049 176.117 -0.119 0.000 1.497 167 I CA -0.765 60.452 61.300 -0.139 0.000 0.936 167 I CB 0.446 38.333 38.000 -0.189 0.000 1.671 167 I HN -0.042 nan 8.210 nan 0.000 0.535 168 K N 1.940 122.284 120.400 -0.094 0.000 2.074 168 K HA -0.087 4.217 4.320 -0.027 0.000 0.209 168 K C 0.839 177.416 176.600 -0.039 0.000 1.048 168 K CA 2.088 58.334 56.287 -0.068 0.000 0.926 168 K CB 0.028 32.497 32.500 -0.052 0.000 0.713 168 K HN 0.700 nan 8.250 nan 0.000 0.444 169 T N -1.255 113.281 114.554 -0.031 0.000 2.952 169 T HA 0.227 4.561 4.350 -0.027 0.000 0.286 169 T C -0.500 174.194 174.700 -0.010 0.000 1.024 169 T CA -1.093 61.002 62.100 -0.009 0.000 1.029 169 T CB 1.783 70.647 68.868 -0.005 0.000 1.094 169 T HN 0.110 nan 8.240 nan 0.000 0.515 170 K N 0.119 120.524 120.400 0.009 0.000 2.511 170 K HA 0.279 4.583 4.320 -0.027 0.000 0.280 170 K C 1.408 177.993 176.600 -0.024 0.000 1.008 170 K CA 1.280 57.566 56.287 -0.001 0.000 1.050 170 K CB -0.636 31.870 32.500 0.009 0.000 0.889 170 K HN 1.106 nan 8.250 nan 0.000 0.484 171 G N 3.190 111.968 108.800 -0.036 0.000 2.217 171 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.246 171 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.246 171 G C -0.352 174.522 174.900 -0.043 0.000 0.990 171 G CA 0.110 45.185 45.100 -0.042 0.000 0.627 171 G HN 0.602 nan 8.290 nan 0.000 0.522 172 K N 1.374 121.746 120.400 -0.046 0.000 2.249 172 K HA 0.555 4.858 4.320 -0.027 0.000 0.280 172 K C 0.231 176.790 176.600 -0.070 0.000 1.033 172 K CA 0.515 56.770 56.287 -0.055 0.000 0.946 172 K CB 1.349 33.815 32.500 -0.058 0.000 1.005 172 K HN 0.513 nan 8.250 nan 0.000 0.469 173 S N 0.240 115.898 115.700 -0.069 0.000 2.627 173 S HA 0.860 5.314 4.470 -0.027 0.000 0.283 173 S C -1.195 173.360 174.600 -0.075 0.000 1.127 173 S CA -1.061 57.090 58.200 -0.081 0.000 0.863 173 S CB 2.173 65.334 63.200 -0.066 0.000 1.121 173 S HN 0.682 nan 8.310 nan 0.000 0.479 174 A N 0.712 123.483 122.820 -0.082 0.000 2.594 174 A HA 0.667 4.971 4.320 -0.027 0.000 0.295 174 A C -1.534 176.043 177.584 -0.011 0.000 1.071 174 A CA -0.874 51.132 52.037 -0.052 0.000 0.685 174 A CB 0.867 19.827 19.000 -0.066 0.000 1.285 174 A HN 0.786 nan 8.150 nan 0.000 0.405 175 D N 0.664 121.074 120.400 0.016 0.000 2.487 175 D HA 0.266 4.890 4.640 -0.027 0.000 0.243 175 D C -1.239 175.145 176.300 0.141 0.000 1.154 175 D CA 1.450 55.475 54.000 0.043 0.000 0.876 175 D CB 0.438 41.249 40.800 0.019 0.000 1.161 175 D HN 0.314 nan 8.370 nan 0.000 0.478 176 F N 2.290 122.178 119.950 -0.103 0.000 2.931 176 F HA 0.104 4.622 4.527 -0.014 0.000 0.375 176 F C -0.112 175.630 175.800 -0.097 0.000 1.243 176 F CA -0.638 57.296 58.000 -0.110 0.000 1.206 176 F CB 0.678 39.571 39.000 -0.178 0.000 1.643 176 F HN 0.078 nan 8.300 nan 0.000 0.593 177 T N -0.660 113.770 114.554 -0.207 0.000 2.943 177 T HA 0.393 4.727 4.350 -0.027 0.000 0.284 177 T C 0.318 174.889 174.700 -0.215 0.000 1.015 177 T CA -0.402 61.591 62.100 -0.178 0.000 1.042 177 T CB 1.441 70.255 68.868 -0.089 0.000 1.055 177 T HN 0.481 nan 8.240 nan 0.000 0.500 178 N N -1.397 117.230 118.700 -0.122 0.000 2.741 178 N HA -0.183 4.540 4.740 -0.027 0.000 0.250 178 N C -0.928 174.533 175.510 -0.083 0.000 1.115 178 N CA 0.621 53.623 53.050 -0.080 0.000 0.724 178 N CB -1.868 36.575 38.487 -0.073 0.000 1.090 178 N HN 0.655 nan 8.380 nan 0.000 0.558 179 F N 1.630 121.436 119.950 -0.240 0.000 2.420 179 F HA 0.316 4.832 4.527 -0.019 0.000 0.352 179 F C 0.335 176.200 175.800 0.108 0.000 1.108 179 F CA -1.029 56.884 58.000 -0.145 0.000 1.162 179 F CB 0.690 39.557 39.000 -0.222 0.000 1.118 179 F HN -0.035 nan 8.300 nan 0.000 0.510 180 D N 8.786 128.752 120.400 -0.724 0.000 2.396 180 D HA 0.239 4.862 4.640 -0.027 0.000 0.225 180 D C -1.674 174.308 176.300 -0.530 0.000 1.121 180 D CA -2.397 51.358 54.000 -0.410 0.000 0.853 180 D CB 1.535 42.181 40.800 -0.255 0.000 1.043 180 D HN 0.316 nan 8.370 nan 0.000 0.500 181 P HA -0.098 nan 4.420 nan 0.000 0.228 181 P C 1.031 178.375 177.300 0.072 0.000 1.151 181 P CA 0.423 63.533 63.100 0.017 0.000 0.770 181 P CB 0.451 32.091 31.700 -0.101 0.000 0.786 182 R N -0.146 120.404 120.500 0.083 0.000 2.152 182 R HA -0.017 4.306 4.340 -0.027 0.000 0.232 182 R C 2.434 178.750 176.300 0.027 0.000 1.117 182 R CA 1.293 57.451 56.100 0.097 0.000 0.981 182 R CB -0.954 29.382 30.300 0.060 0.000 0.870 182 R HN 0.242 nan 8.270 nan 0.000 0.451 183 G N 0.118 108.900 108.800 -0.030 0.000 2.848 183 G HA2 -0.053 3.891 3.960 -0.027 0.000 0.208 183 G HA3 -0.053 3.891 3.960 -0.027 0.000 0.208 183 G C 1.059 175.997 174.900 0.062 0.000 1.152 183 G CA 0.056 45.153 45.100 -0.004 0.000 0.789 183 G HN 0.171 nan 8.290 nan 0.000 0.531 184 L N -0.039 121.230 121.223 0.077 0.000 2.766 184 L HA 0.400 4.723 4.340 -0.027 0.000 0.242 184 L C 0.272 177.184 176.870 0.070 0.000 1.136 184 L CA -0.145 54.758 54.840 0.105 0.000 0.933 184 L CB 0.246 42.362 42.059 0.095 0.000 1.241 184 L HN 0.045 nan 8.230 nan 0.000 0.522 185 L N 2.078 123.332 121.223 0.052 0.000 2.312 185 L HA 0.396 4.719 4.340 -0.027 0.000 0.281 185 L C -1.854 175.025 176.870 0.015 0.000 1.070 185 L CA -1.767 53.089 54.840 0.027 0.000 0.805 185 L CB 0.761 42.824 42.059 0.007 0.000 1.174 185 L HN -0.140 nan 8.230 nan 0.000 0.434 186 P HA 0.132 nan 4.420 nan 0.000 0.275 186 P C 0.081 177.370 177.300 -0.018 0.000 1.266 186 P CA -0.427 62.673 63.100 0.000 0.000 0.793 186 P CB 1.184 32.883 31.700 -0.002 0.000 1.074 187 E N -0.468 119.719 120.200 -0.021 0.000 2.031 187 E HA -0.089 4.245 4.350 -0.027 0.000 0.193 187 E C 0.912 177.484 176.600 -0.046 0.000 0.994 187 E CA 1.141 57.523 56.400 -0.030 0.000 0.800 187 E CB -0.213 29.470 29.700 -0.029 0.000 0.752 187 E HN 0.363 nan 8.360 nan 0.000 0.447 188 S N -0.408 115.256 115.700 -0.061 0.000 2.586 188 S HA 0.225 4.678 4.470 -0.027 0.000 0.274 188 S C 0.444 174.998 174.600 -0.077 0.000 1.281 188 S CA -0.532 57.618 58.200 -0.083 0.000 1.035 188 S CB 0.701 63.823 63.200 -0.130 0.000 0.962 188 S HN 0.166 nan 8.310 nan 0.000 0.512 189 L N 2.444 123.630 121.223 -0.061 0.000 2.769 189 L HA 0.294 4.617 4.340 -0.027 0.000 0.240 189 L C -0.199 176.697 176.870 0.044 0.000 1.163 189 L CA -0.256 54.579 54.840 -0.009 0.000 0.962 189 L CB 0.002 42.063 42.059 0.004 0.000 1.258 189 L HN 0.544 nan 8.230 nan 0.000 0.513 190 D N 1.288 121.616 120.400 -0.119 0.000 2.488 190 D HA 0.154 4.778 4.640 -0.027 0.000 0.238 190 D C -0.426 175.748 176.300 -0.210 0.000 1.138 190 D CA 0.865 54.705 54.000 -0.267 0.000 0.873 190 D CB 0.516 40.903 40.800 -0.689 0.000 1.183 190 D HN 0.129 nan 8.370 nan 0.000 0.458 191 Y N -0.996 119.231 120.300 -0.122 0.000 2.670 191 Y HA 0.645 5.179 4.550 -0.027 0.000 0.334 191 Y C -1.540 174.336 175.900 -0.040 0.000 1.185 191 Y CA -1.467 56.560 58.100 -0.122 0.000 1.053 191 Y CB 1.042 39.486 38.460 -0.026 0.000 1.298 191 Y HN 0.228 nan 8.280 nan 0.000 0.459 192 W N 0.844 122.423 121.300 0.465 0.000 2.689 192 W HA 0.630 5.273 4.660 -0.028 0.000 0.340 192 W C -0.811 175.971 176.519 0.438 0.000 1.060 192 W CA -0.737 56.816 57.345 0.348 0.000 1.218 192 W CB 2.363 31.991 29.460 0.280 0.000 1.410 192 W HN 0.728 nan 8.180 nan 0.000 0.528 193 T N 2.709 117.622 114.554 0.597 0.000 2.916 193 T HA 0.696 5.030 4.350 -0.027 0.000 0.305 193 T C -1.662 173.295 174.700 0.427 0.000 1.119 193 T CA -0.211 62.152 62.100 0.438 0.000 1.008 193 T CB 1.445 70.512 68.868 0.332 0.000 1.129 193 T HN 0.338 nan 8.240 nan 0.000 0.480 194 Y N 1.738 122.171 120.300 0.223 0.000 2.641 194 Y HA 0.739 5.272 4.550 -0.028 0.000 0.333 194 Y C -3.257 172.772 175.900 0.214 0.000 1.174 194 Y CA -2.342 55.869 58.100 0.185 0.000 1.057 194 Y CB 0.798 39.356 38.460 0.163 0.000 1.322 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.472 nan 4.420 nan 0.000 0.287 195 P C -0.492 176.910 177.300 0.170 0.000 1.281 195 P CA 0.441 63.590 63.100 0.081 0.000 0.781 195 P CB 1.843 33.619 31.700 0.126 0.000 0.903 196 G N 1.967 110.854 108.800 0.145 0.000 3.107 196 G HA2 0.669 4.613 3.960 -0.027 0.000 0.233 196 G HA3 0.669 4.613 3.960 -0.027 0.000 0.233 196 G C -0.882 174.201 174.900 0.305 0.000 1.168 196 G CA -0.353 44.951 45.100 0.339 0.000 0.801 196 G HN 0.648 nan 8.290 nan 0.000 0.605 197 S N -1.614 114.344 115.700 0.431 0.000 2.720 197 S HA 0.712 5.165 4.470 -0.027 0.000 0.287 197 S C -1.238 173.602 174.600 0.399 0.000 1.168 197 S CA -0.644 57.733 58.200 0.294 0.000 0.832 197 S CB 1.296 64.608 63.200 0.185 0.000 1.166 197 S HN 0.532 nan 8.310 nan 0.000 0.493 198 L N 1.959 123.309 121.223 0.212 0.000 2.426 198 L HA 0.336 4.660 4.340 -0.027 0.000 0.271 198 L C 1.891 178.884 176.870 0.206 0.000 1.169 198 L CA 0.817 55.784 54.840 0.211 0.000 0.836 198 L CB 0.863 42.954 42.059 0.053 0.000 1.112 198 L HN 1.090 nan 8.230 nan 0.000 0.465 199 T N -3.129 111.598 114.554 0.288 0.000 3.107 199 T HA 0.101 4.435 4.350 -0.027 0.000 0.249 199 T C 0.569 175.361 174.700 0.153 0.000 1.096 199 T CA 0.367 62.608 62.100 0.234 0.000 1.012 199 T CB -0.469 68.549 68.868 0.250 0.000 0.977 199 T HN 0.673 nan 8.240 nan 0.000 0.527 200 T N -0.939 113.555 114.554 -0.100 0.000 2.924 200 T HA 0.645 4.979 4.350 -0.027 0.000 0.291 200 T C -3.341 170.709 174.700 -1.084 0.000 1.045 200 T CA -2.512 59.166 62.100 -0.703 0.000 1.015 200 T CB 1.817 70.390 68.868 -0.492 0.000 1.103 200 T HN -0.222 nan 8.240 nan 0.000 0.496 201 P HA 0.132 nan 4.420 nan 0.000 0.266 201 P C -1.636 174.956 177.300 -1.181 0.000 1.193 201 P CA -1.113 60.789 63.100 -1.998 0.000 0.770 201 P CB 0.116 29.933 31.700 -3.139 0.000 0.836 202 P HA 0.023 nan 4.420 nan 0.000 0.247 202 P C 0.198 177.213 177.300 -0.476 0.000 1.225 202 P CA 0.410 63.045 63.100 -0.774 0.000 0.768 202 P CB -0.144 31.423 31.700 -0.221 0.000 1.020 203 L N -2.776 118.183 121.223 -0.439 0.000 3.843 203 L HA -0.206 4.117 4.340 -0.027 0.000 0.411 203 L C 0.395 177.228 176.870 -0.062 0.000 1.205 203 L CA 0.041 54.762 54.840 -0.198 0.000 0.945 203 L CB -2.325 39.638 42.059 -0.160 0.000 1.929 203 L HN 0.088 nan 8.230 nan 0.000 0.934 204 L N 0.845 122.030 121.223 -0.064 0.000 2.525 204 L HA -0.004 4.320 4.340 -0.027 0.000 0.278 204 L C 1.261 178.140 176.870 0.014 0.000 1.218 204 L CA 0.486 55.311 54.840 -0.025 0.000 0.878 204 L CB 0.142 42.170 42.059 -0.052 0.000 1.127 204 L HN 0.172 nan 8.230 nan 0.000 0.492 205 E N 2.776 122.990 120.200 0.024 0.000 2.028 205 E HA 0.086 4.420 4.350 -0.027 0.000 0.275 205 E C 0.187 176.803 176.600 0.027 0.000 1.171 205 E CA -0.230 56.201 56.400 0.052 0.000 1.186 205 E CB 0.094 29.830 29.700 0.060 0.000 1.256 205 E HN 0.734 nan 8.360 nan 0.000 0.474 206 C N -1.284 118.023 119.300 0.011 0.000 3.240 206 C HA 0.407 4.851 4.460 -0.027 0.000 0.271 206 C C 0.406 175.387 174.990 -0.015 0.000 1.534 206 C CA -0.645 58.364 59.018 -0.015 0.000 1.796 206 C CB -1.008 26.694 27.740 -0.064 0.000 2.892 206 C HN 0.145 nan 8.230 nan 0.000 0.566 207 V N 1.737 121.633 119.914 -0.029 0.000 2.513 207 V HA 0.500 4.604 4.120 -0.027 0.000 0.299 207 V C 0.095 176.065 176.094 -0.208 0.000 1.035 207 V CA 0.303 62.500 62.300 -0.171 0.000 0.889 207 V CB 1.775 33.389 31.823 -0.348 0.000 0.988 207 V HN 0.426 nan 8.190 nan 0.000 0.440 208 T N 4.311 118.690 114.554 -0.292 0.000 2.753 208 T HA 0.333 4.666 4.350 -0.027 0.000 0.297 208 T C -0.624 173.819 174.700 -0.428 0.000 0.981 208 T CA -0.068 61.871 62.100 -0.269 0.000 0.956 208 T CB 0.143 68.865 68.868 -0.245 0.000 0.936 208 T HN 0.563 nan 8.240 nan 0.000 0.463 209 W N 3.801 124.864 121.300 -0.395 0.000 2.315 209 W HA 0.572 5.213 4.660 -0.032 0.000 0.316 209 W C 0.017 176.379 176.519 -0.262 0.000 1.211 209 W CA -0.721 56.391 57.345 -0.388 0.000 1.201 209 W CB 0.572 29.641 29.460 -0.651 0.000 1.184 209 W HN 0.440 nan 8.180 nan 0.000 0.544 210 I N 4.728 125.309 120.570 0.018 0.000 2.493 210 I HA 0.189 4.343 4.170 -0.027 0.000 0.279 210 I C -0.862 175.303 176.117 0.080 0.000 1.045 210 I CA -0.869 60.406 61.300 -0.041 0.000 1.106 210 I CB 0.900 38.693 38.000 -0.345 0.000 1.216 210 I HN -0.086 nan 8.210 nan 0.000 0.459 211 V N 6.849 126.893 119.914 0.216 0.000 2.347 211 V HA 0.369 4.473 4.120 -0.027 0.000 0.280 211 V C 0.397 176.636 176.094 0.241 0.000 1.021 211 V CA -0.588 61.807 62.300 0.158 0.000 0.847 211 V CB 1.607 33.496 31.823 0.109 0.000 0.990 211 V HN 0.494 nan 8.190 nan 0.000 0.444 212 L N 4.346 125.615 121.223 0.076 0.000 2.426 212 L HA 0.267 4.590 4.340 -0.027 0.000 0.271 212 L C 1.639 178.562 176.870 0.088 0.000 1.169 212 L CA -0.013 54.856 54.840 0.049 0.000 0.836 212 L CB 0.525 42.579 42.059 -0.009 0.000 1.112 212 L HN 0.707 nan 8.230 nan 0.000 0.465 213 K N 2.230 122.537 120.400 -0.155 0.000 2.103 213 K HA -0.072 4.231 4.320 -0.027 0.000 0.204 213 K C 0.680 177.296 176.600 0.027 0.000 1.052 213 K CA 0.778 56.942 56.287 -0.205 0.000 0.945 213 K CB 0.258 32.244 32.500 -0.856 0.000 0.722 213 K HN 0.620 nan 8.250 nan 0.000 0.443 214 E N 2.538 122.704 120.200 -0.056 0.000 2.223 214 E HA 0.135 4.469 4.350 -0.027 0.000 0.282 214 E C -2.368 174.260 176.600 0.047 0.000 1.046 214 E CA -2.530 53.866 56.400 -0.006 0.000 0.857 214 E CB 0.952 30.620 29.700 -0.054 0.000 1.055 214 E HN 0.135 nan 8.360 nan 0.000 0.409 215 P HA 0.176 nan 4.420 nan 0.000 0.278 215 P C -0.286 177.053 177.300 0.066 0.000 1.258 215 P CA -0.364 62.771 63.100 0.057 0.000 0.811 215 P CB 0.938 32.649 31.700 0.018 0.000 1.063 216 I N -2.174 118.441 120.570 0.075 0.000 2.577 216 I HA 0.525 4.678 4.170 -0.027 0.000 0.305 216 I C -0.227 175.937 176.117 0.080 0.000 0.986 216 I CA -0.752 60.591 61.300 0.072 0.000 1.189 216 I CB 1.581 39.630 38.000 0.081 0.000 1.355 216 I HN 0.073 nan 8.210 nan 0.000 0.476 217 S N 3.666 119.403 115.700 0.061 0.000 2.489 217 S HA 0.665 5.119 4.470 -0.027 0.000 0.291 217 S C -0.225 174.391 174.600 0.027 0.000 1.151 217 S CA -0.672 57.557 58.200 0.050 0.000 1.082 217 S CB 1.675 64.899 63.200 0.040 0.000 1.019 217 S HN 0.644 nan 8.310 nan 0.000 0.492 218 V N 0.654 120.567 119.914 -0.001 0.000 2.914 218 V HA 0.879 4.983 4.120 -0.027 0.000 0.314 218 V C 0.075 176.131 176.094 -0.062 0.000 1.084 218 V CA -1.115 61.156 62.300 -0.049 0.000 0.963 218 V CB 1.607 33.354 31.823 -0.127 0.000 1.025 218 V HN 0.850 nan 8.190 nan 0.000 0.432 219 S N 1.283 116.938 115.700 -0.074 0.000 2.617 219 S HA 0.286 4.740 4.470 -0.027 0.000 0.269 219 S C 1.354 175.898 174.600 -0.093 0.000 1.292 219 S CA 0.420 58.581 58.200 -0.064 0.000 1.010 219 S CB 1.261 64.433 63.200 -0.048 0.000 0.944 219 S HN 1.419 nan 8.310 nan 0.000 0.536 220 S N 0.808 116.468 115.700 -0.066 0.000 2.383 220 S HA -0.162 4.292 4.470 -0.027 0.000 0.229 220 S C 1.567 176.117 174.600 -0.085 0.000 1.030 220 S CA 1.796 59.955 58.200 -0.068 0.000 1.002 220 S CB -0.823 62.354 63.200 -0.038 0.000 0.829 220 S HN 0.811 nan 8.310 nan 0.000 0.467 221 E N 0.964 121.121 120.200 -0.072 0.000 2.110 221 E HA -0.125 4.209 4.350 -0.027 0.000 0.193 221 E C 2.388 178.925 176.600 -0.105 0.000 0.988 221 E CA 1.316 57.675 56.400 -0.069 0.000 0.804 221 E CB -0.185 29.487 29.700 -0.047 0.000 0.745 221 E HN 0.633 nan 8.360 nan 0.000 0.458 222 Q N -0.041 119.673 119.800 -0.144 0.000 2.046 222 Q HA -0.098 4.225 4.340 -0.027 0.000 0.200 222 Q C 2.382 178.138 176.000 -0.407 0.000 0.975 222 Q CA 1.348 57.020 55.803 -0.218 0.000 0.836 222 Q CB -0.237 28.366 28.738 -0.225 0.000 0.896 222 Q HN 0.211 nan 8.270 nan 0.000 0.428 223 V N 0.946 120.585 119.914 -0.459 0.000 2.515 223 V HA -0.184 3.920 4.120 -0.027 0.000 0.250 223 V C 1.955 177.867 176.094 -0.303 0.000 1.058 223 V CA 1.168 63.109 62.300 -0.599 0.000 1.064 223 V CB -0.234 31.356 31.823 -0.389 0.000 0.675 223 V HN 0.332 nan 8.190 nan 0.000 0.461 224 L N -0.413 120.710 121.223 -0.167 0.000 2.131 224 L HA -0.183 4.140 4.340 -0.027 0.000 0.210 224 L C 2.608 179.446 176.870 -0.053 0.000 1.092 224 L CA 1.807 56.603 54.840 -0.074 0.000 0.759 224 L CB -0.474 41.556 42.059 -0.049 0.000 0.903 224 L HN 0.291 nan 8.230 nan 0.000 0.435 225 K N -0.981 119.380 120.400 -0.066 0.000 2.217 225 K HA -0.112 4.192 4.320 -0.027 0.000 0.202 225 K C 2.030 178.627 176.600 -0.005 0.000 1.051 225 K CA 0.932 57.201 56.287 -0.031 0.000 0.952 225 K CB -0.090 32.392 32.500 -0.031 0.000 0.736 225 K HN 0.069 nan 8.250 nan 0.000 0.453 226 F N 1.742 121.456 119.950 -0.394 0.000 2.134 226 F HA -0.120 4.400 4.527 -0.012 0.000 0.299 226 F C 1.988 177.560 175.800 -0.379 0.000 1.097 226 F CA 1.258 58.853 58.000 -0.674 0.000 1.264 226 F CB -0.378 37.841 39.000 -1.303 0.000 1.001 226 F HN -0.078 nan 8.300 nan 0.000 0.479 227 R N 0.043 120.552 120.500 0.016 0.000 2.339 227 R HA -0.067 4.257 4.340 -0.027 0.000 0.199 227 R C 1.593 177.953 176.300 0.100 0.000 1.018 227 R CA 0.512 56.722 56.100 0.182 0.000 1.036 227 R CB -0.230 30.168 30.300 0.163 0.000 0.899 227 R HN 0.281 nan 8.270 nan 0.000 0.473 228 K N 0.328 120.749 120.400 0.034 0.000 2.393 228 K HA 0.125 4.429 4.320 -0.027 0.000 0.193 228 K C 0.442 177.038 176.600 -0.006 0.000 1.026 228 K CA 0.052 56.343 56.287 0.008 0.000 1.064 228 K CB 0.287 32.777 32.500 -0.016 0.000 0.833 228 K HN 0.091 nan 8.250 nan 0.000 0.521 229 L N 1.353 122.578 121.223 0.004 0.000 2.476 229 L HA 0.018 4.341 4.340 -0.027 0.000 0.264 229 L C 0.168 177.017 176.870 -0.035 0.000 1.224 229 L CA 0.153 54.988 54.840 -0.009 0.000 0.821 229 L CB 0.287 42.381 42.059 0.057 0.000 1.101 229 L HN 0.147 nan 8.230 nan 0.000 0.488 230 N N 0.051 118.730 118.700 -0.035 0.000 2.314 230 N HA 0.276 4.999 4.740 -0.027 0.000 0.304 230 N C 0.167 175.688 175.510 0.018 0.000 1.073 230 N CA -0.597 52.438 53.050 -0.025 0.000 0.822 230 N CB 1.653 40.151 38.487 0.019 0.000 1.280 230 N HN 0.435 nan 8.380 nan 0.000 0.489 231 F N 0.413 120.400 119.950 0.062 0.000 2.293 231 F HA -0.051 4.437 4.527 -0.065 0.000 0.297 231 F C 1.651 177.461 175.800 0.017 0.000 1.089 231 F CA 0.079 58.107 58.000 0.047 0.000 1.377 231 F CB 0.182 39.217 39.000 0.057 0.000 1.051 231 F HN 0.524 nan 8.300 nan 0.000 0.511 232 N N 1.133 119.961 118.700 0.215 0.000 2.381 232 N HA 0.158 4.881 4.740 -0.027 0.000 0.254 232 N C 0.177 175.723 175.510 0.060 0.000 1.264 232 N CA 0.150 53.265 53.050 0.109 0.000 0.942 232 N CB 0.629 39.169 38.487 0.088 0.000 1.190 232 N HN 0.030 nan 8.380 nan 0.000 0.495 233 G N -0.880 107.937 108.800 0.029 0.000 2.528 233 G HA2 0.142 4.086 3.960 -0.027 0.000 0.289 233 G HA3 0.142 4.086 3.960 -0.027 0.000 0.289 233 G C -0.446 174.458 174.900 0.006 0.000 1.192 233 G CA -0.596 44.509 45.100 0.008 0.000 0.921 233 G HN 0.753 nan 8.290 nan 0.000 0.512 234 E N -0.591 119.607 120.200 -0.004 0.000 2.452 234 E HA 0.298 4.631 4.350 -0.027 0.000 0.261 234 E C 1.163 177.761 176.600 -0.002 0.000 0.987 234 E CA 0.845 57.242 56.400 -0.005 0.000 0.926 234 E CB 0.008 29.701 29.700 -0.012 0.000 0.934 234 E HN 1.167 nan 8.360 nan 0.000 0.452 235 G N 3.511 112.311 108.800 0.000 0.000 2.272 235 G HA2 -0.274 3.670 3.960 -0.027 0.000 0.280 235 G HA3 -0.274 3.670 3.960 -0.027 0.000 0.280 235 G C -0.377 174.527 174.900 0.006 0.000 1.067 235 G CA 0.628 45.729 45.100 0.002 0.000 0.902 235 G HN 0.580 nan 8.290 nan 0.000 0.500 236 E N -0.806 119.401 120.200 0.012 0.000 2.416 236 E HA 0.445 4.779 4.350 -0.027 0.000 0.273 236 E C -2.785 173.831 176.600 0.025 0.000 0.935 236 E CA -2.365 54.045 56.400 0.017 0.000 0.784 236 E CB 1.677 31.389 29.700 0.019 0.000 1.301 236 E HN 0.047 nan 8.360 nan 0.000 0.454 237 P HA -0.055 nan 4.420 nan 0.000 0.261 237 P C -0.824 176.506 177.300 0.050 0.000 1.183 237 P CA 0.360 63.481 63.100 0.036 0.000 0.761 237 P CB 0.342 32.064 31.700 0.037 0.000 0.785 238 E N 3.034 123.263 120.200 0.048 0.000 2.299 238 E HA 0.020 4.353 4.350 -0.027 0.000 0.272 238 E C -0.517 176.132 176.600 0.083 0.000 1.043 238 E CA 0.008 56.443 56.400 0.058 0.000 0.895 238 E CB 0.280 30.005 29.700 0.042 0.000 1.011 238 E HN 0.373 nan 8.360 nan 0.000 0.432 239 E N 4.851 125.121 120.200 0.117 0.000 2.182 239 E HA 0.207 4.541 4.350 -0.027 0.000 0.258 239 E C -0.613 176.070 176.600 0.139 0.000 0.879 239 E CA -0.547 55.959 56.400 0.178 0.000 0.754 239 E CB 1.253 31.117 29.700 0.272 0.000 1.162 239 E HN 0.535 nan 8.360 nan 0.000 0.419 240 L N 3.278 124.549 121.223 0.079 0.000 2.490 240 L HA 0.106 4.429 4.340 -0.027 0.000 0.274 240 L C 0.742 177.444 176.870 -0.280 0.000 1.201 240 L CA 0.413 55.238 54.840 -0.025 0.000 0.869 240 L CB 0.211 42.292 42.059 0.037 0.000 1.123 240 L HN 0.516 nan 8.230 nan 0.000 0.484 241 M N 6.261 125.563 119.600 -0.496 0.000 2.618 241 M HA 0.320 4.784 4.480 -0.027 0.000 0.322 241 M C -0.751 175.326 176.300 -0.371 0.000 1.471 241 M CA -0.269 54.356 55.300 -1.124 0.000 1.450 241 M CB -0.133 32.123 32.600 -0.574 0.000 1.444 241 M HN 0.461 nan 8.290 nan 0.000 0.471 242 V N 0.989 120.702 119.914 -0.335 0.000 3.114 242 V HA 0.561 4.665 4.120 -0.027 0.000 0.308 242 V C -0.463 175.653 176.094 0.037 0.000 1.168 242 V CA -0.954 61.343 62.300 -0.005 0.000 1.015 242 V CB 1.965 33.898 31.823 0.183 0.000 1.050 242 V HN 0.736 nan 8.190 nan 0.000 0.433 243 D N 2.203 122.649 120.400 0.077 0.000 2.699 243 D HA -0.151 4.472 4.640 -0.027 0.000 0.239 243 D C 0.217 176.382 176.300 -0.225 0.000 1.136 243 D CA 1.398 55.490 54.000 0.155 0.000 0.668 243 D CB -0.924 39.962 40.800 0.143 0.000 1.060 243 D HN 1.071 nan 8.370 nan 0.000 0.429 244 N N 0.277 118.745 118.700 -0.386 0.000 2.758 244 N HA 0.075 4.799 4.740 -0.027 0.000 0.293 244 N C -0.066 175.074 175.510 -0.617 0.000 1.273 244 N CA -0.586 51.793 53.050 -1.117 0.000 1.022 244 N CB -0.371 37.651 38.487 -0.776 0.000 1.334 244 N HN 0.414 nan 8.380 nan 0.000 0.519 245 W N -0.539 120.623 121.300 -0.230 0.000 2.689 245 W HA 0.557 5.199 4.660 -0.029 0.000 0.340 245 W C -0.427 176.243 176.519 0.251 0.000 1.060 245 W CA -1.103 56.309 57.345 0.112 0.000 1.218 245 W CB 0.718 30.227 29.460 0.082 0.000 1.410 245 W HN -0.140 nan 8.180 nan 0.000 0.528 246 R N 4.149 124.904 120.500 0.425 0.000 2.368 246 R HA 0.404 4.728 4.340 -0.027 0.000 0.302 246 R C -2.137 174.314 176.300 0.252 0.000 1.002 246 R CA -1.542 54.673 56.100 0.192 0.000 0.929 246 R CB 1.582 32.018 30.300 0.227 0.000 1.073 246 R HN 0.199 nan 8.270 nan 0.000 0.464 247 P HA 0.078 nan 4.420 nan 0.000 0.274 247 P C -0.944 176.405 177.300 0.082 0.000 1.246 247 P CA -0.331 62.911 63.100 0.236 0.000 0.795 247 P CB 0.677 32.452 31.700 0.124 0.000 1.006 248 A N 2.037 124.892 122.820 0.059 0.000 2.540 248 A HA 0.085 4.388 4.320 -0.027 0.000 0.239 248 A C 0.522 178.084 177.584 -0.036 0.000 1.061 248 A CA 0.300 52.321 52.037 -0.027 0.000 0.758 248 A CB -0.475 18.505 19.000 -0.033 0.000 0.991 248 A HN 0.447 nan 8.150 nan 0.000 0.502 249 Q N 0.966 120.732 119.800 -0.056 0.000 2.241 249 Q HA 0.476 4.799 4.340 -0.027 0.000 0.262 249 Q C -2.529 173.443 176.000 -0.046 0.000 1.014 249 Q CA -2.117 53.662 55.803 -0.040 0.000 0.885 249 Q CB 0.203 28.930 28.738 -0.018 0.000 1.311 249 Q HN 0.481 nan 8.270 nan 0.000 0.461 250 P HA -0.029 nan 4.420 nan 0.000 0.264 250 P C 0.524 177.804 177.300 -0.033 0.000 1.193 250 P CA -0.050 63.030 63.100 -0.034 0.000 0.763 250 P CB 0.450 32.136 31.700 -0.023 0.000 0.810 251 L N 3.693 124.886 121.223 -0.050 0.000 2.201 251 L HA -0.076 4.248 4.340 -0.027 0.000 0.212 251 L C 0.575 177.438 176.870 -0.012 0.000 1.105 251 L CA 1.403 56.209 54.840 -0.056 0.000 0.775 251 L CB -0.776 41.236 42.059 -0.078 0.000 0.913 251 L HN 0.301 nan 8.230 nan 0.000 0.440 252 K N 1.474 121.870 120.400 -0.007 0.000 3.148 252 K HA -0.281 4.022 4.320 -0.027 0.000 0.267 252 K C 0.430 177.040 176.600 0.016 0.000 0.996 252 K CA 0.854 57.146 56.287 0.008 0.000 0.737 252 K CB -2.314 30.198 32.500 0.022 0.000 1.308 252 K HN 0.712 nan 8.250 nan 0.000 0.470 253 N N -2.343 116.362 118.700 0.008 0.000 2.961 253 N HA -0.211 4.513 4.740 -0.027 0.000 0.223 253 N C 0.291 175.817 175.510 0.026 0.000 0.866 253 N CA 1.658 54.716 53.050 0.014 0.000 1.030 253 N CB -0.696 37.802 38.487 0.018 0.000 1.037 253 N HN 0.525 nan 8.380 nan 0.000 0.608 254 R N 1.271 121.793 120.500 0.037 0.000 2.873 254 R HA 0.091 4.415 4.340 -0.027 0.000 0.267 254 R C 0.504 176.834 176.300 0.050 0.000 1.009 254 R CA 0.698 56.838 56.100 0.066 0.000 1.152 254 R CB 0.262 30.627 30.300 0.108 0.000 1.047 254 R HN 0.226 nan 8.270 nan 0.000 0.470 255 Q N 1.449 121.296 119.800 0.077 0.000 2.333 255 Q HA 0.365 4.689 4.340 -0.027 0.000 0.267 255 Q C -0.712 175.352 176.000 0.107 0.000 1.012 255 Q CA -0.540 55.302 55.803 0.065 0.000 0.824 255 Q CB 2.241 31.013 28.738 0.056 0.000 1.290 255 Q HN 0.444 nan 8.270 nan 0.000 0.449 256 I N 3.083 123.702 120.570 0.081 0.000 2.325 256 I HA 0.233 4.387 4.170 -0.027 0.000 0.291 256 I C 0.013 176.226 176.117 0.159 0.000 1.019 256 I CA -0.575 60.812 61.300 0.144 0.000 1.302 256 I CB 0.536 38.561 38.000 0.042 0.000 1.401 256 I HN 0.223 nan 8.210 nan 0.000 0.485 257 K N 5.187 125.709 120.400 0.204 0.000 2.123 257 K HA 0.738 5.042 4.320 -0.027 0.000 0.259 257 K C -0.549 176.147 176.600 0.161 0.000 0.960 257 K CA -0.576 55.789 56.287 0.129 0.000 0.872 257 K CB 2.172 34.720 32.500 0.079 0.000 1.079 257 K HN 0.651 nan 8.250 nan 0.000 0.440 258 A N 0.748 123.565 122.820 -0.005 0.000 2.337 258 A HA 0.358 4.661 4.320 -0.027 0.000 0.329 258 A C 0.777 178.156 177.584 -0.341 0.000 1.146 258 A CA -0.467 51.432 52.037 -0.230 0.000 0.800 258 A CB 0.761 19.449 19.000 -0.520 0.000 1.220 258 A HN 0.716 nan 8.150 nan 0.000 0.472 259 S N 0.590 116.007 115.700 -0.472 0.000 2.575 259 S HA 0.319 4.772 4.470 -0.027 0.000 0.215 259 S C 0.203 174.849 174.600 0.076 0.000 0.966 259 S CA 0.235 58.193 58.200 -0.404 0.000 0.911 259 S CB -0.722 61.815 63.200 -1.105 0.000 0.780 259 S HN 1.036 nan 8.310 nan 0.000 0.514 260 F N 0.075 120.004 119.950 -0.035 0.000 2.679 260 F HA 0.863 5.373 4.527 -0.028 0.000 0.341 260 F C -0.359 175.383 175.800 -0.097 0.000 1.095 260 F CA -1.648 56.311 58.000 -0.068 0.000 1.004 260 F CB 0.910 39.796 39.000 -0.190 0.000 1.388 260 F HN -0.275 nan 8.300 nan 0.000 0.505 261 K N 0.000 120.295 120.400 -0.175 0.000 2.780 261 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 261 K CA 0.000 56.123 56.287 -0.274 0.000 0.838 261 K CB 0.000 32.245 32.500 -0.425 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543