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 2pov_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 NRQIKASF 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 0.000 175.364 175.328 0.060 0.000 0.993 3 H CA 0.000 56.059 56.048 0.018 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 H N 1.224 120.208 119.070 -0.143 0.000 2.771 4 H HA 0.134 4.683 4.556 -0.012 0.000 0.364 4 H C 0.391 175.588 175.328 -0.218 0.000 1.133 4 H CA 0.552 56.508 56.048 -0.153 0.000 1.423 4 H CB 0.555 30.183 29.762 -0.224 0.000 1.425 4 H HN 0.542 nan 8.280 nan 0.000 0.606 5 W N 3.868 124.765 121.300 -0.672 0.000 2.137 5 W HA 0.470 5.142 4.660 0.019 0.000 0.344 5 W C -0.387 175.905 176.519 -0.378 0.000 1.286 5 W CA -0.108 56.958 57.345 -0.465 0.000 1.240 5 W CB -0.219 28.850 29.460 -0.653 0.000 1.141 5 W HN 0.721 nan 8.180 nan 0.000 0.579 6 G N 1.265 110.085 108.800 0.034 0.000 2.694 6 G HA2 0.371 4.318 3.960 -0.023 0.000 0.246 6 G HA3 0.371 4.318 3.960 -0.023 0.000 0.246 6 G C -1.724 173.103 174.900 -0.121 0.000 1.205 6 G CA -0.687 44.274 45.100 -0.231 0.000 0.891 6 G HN 0.468 nan 8.290 nan 0.000 0.515 7 Y N 0.814 121.082 120.300 -0.053 0.000 2.675 7 Y HA 0.453 4.982 4.550 -0.036 0.000 0.248 7 Y C 1.539 177.371 175.900 -0.114 0.000 1.161 7 Y CA -0.193 57.882 58.100 -0.042 0.000 1.203 7 Y CB 1.047 39.479 38.460 -0.046 0.000 1.262 7 Y HN 0.650 nan 8.280 nan 0.000 0.544 8 G N 0.621 109.411 108.800 -0.017 0.000 2.588 8 G HA2 0.128 4.075 3.960 -0.023 0.000 0.281 8 G HA3 0.128 4.075 3.960 -0.023 0.000 0.281 8 G C 0.800 175.694 174.900 -0.010 0.000 1.236 8 G CA -0.547 44.550 45.100 -0.004 0.000 0.969 8 G HN 0.223 nan 8.290 nan 0.000 0.504 9 K N -0.872 119.511 120.400 -0.028 0.000 2.209 9 K HA -0.112 4.194 4.320 -0.023 0.000 0.204 9 K C 1.337 177.821 176.600 -0.193 0.000 1.048 9 K CA 1.474 57.681 56.287 -0.134 0.000 0.940 9 K CB -0.044 32.318 32.500 -0.230 0.000 0.729 9 K HN 0.615 nan 8.250 nan 0.000 0.451 10 H N 0.354 119.429 119.070 0.009 0.000 2.705 10 H HA 0.082 4.623 4.556 -0.025 0.000 0.269 10 H C 0.766 175.813 175.328 -0.467 0.000 0.998 10 H CA 0.468 56.402 56.048 -0.190 0.000 1.193 10 H CB 0.345 30.099 29.762 -0.014 0.000 1.485 10 H HN 0.393 nan 8.280 nan 0.000 0.521 11 N N -0.457 118.165 118.700 -0.131 0.000 2.167 11 N HA 0.098 4.825 4.740 -0.023 0.000 0.234 11 N C 0.663 176.255 175.510 0.136 0.000 1.312 11 N CA 0.214 53.200 53.050 -0.107 0.000 0.861 11 N CB -0.009 38.281 38.487 -0.329 0.000 1.217 11 N HN 0.151 nan 8.380 nan 0.000 0.504 12 G N 1.381 110.229 108.800 0.080 0.000 2.553 12 G HA2 0.309 4.255 3.960 -0.023 0.000 0.278 12 G HA3 0.309 4.255 3.960 -0.023 0.000 0.278 12 G C -1.475 172.974 174.900 -0.752 0.000 1.349 12 G CA -1.101 43.903 45.100 -0.160 0.000 1.037 12 G HN -0.083 nan 8.290 nan 0.000 0.508 13 P HA -0.153 nan 4.420 nan 0.000 0.218 13 P C 1.488 178.282 177.300 -0.843 0.000 1.152 13 P CA 1.249 63.266 63.100 -1.805 0.000 0.857 13 P CB 0.231 31.255 31.700 -1.127 0.000 0.787 14 E N -2.197 117.706 120.200 -0.495 0.000 2.478 14 E HA -0.118 4.218 4.350 -0.023 0.000 0.198 14 E C 1.512 177.987 176.600 -0.208 0.000 1.046 14 E CA 0.859 57.074 56.400 -0.307 0.000 0.870 14 E CB -0.610 28.894 29.700 -0.326 0.000 0.818 14 E HN 0.546 nan 8.360 nan 0.000 0.527 15 H N -2.016 117.017 119.070 -0.061 0.000 2.729 15 H HA 0.025 4.568 4.556 -0.022 0.000 0.263 15 H C 1.228 176.653 175.328 0.160 0.000 0.961 15 H CA -0.033 56.058 56.048 0.071 0.000 1.217 15 H CB 0.162 29.986 29.762 0.103 0.000 1.447 15 H HN 0.191 nan 8.280 nan 0.000 0.496 16 W N 2.038 123.413 121.300 0.126 0.000 2.331 16 W HA -0.176 4.470 4.660 -0.022 0.000 0.291 16 W C 2.424 179.014 176.519 0.118 0.000 1.214 16 W CA 1.506 58.918 57.345 0.111 0.000 1.228 16 W CB -1.316 28.140 29.460 -0.007 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.863 118.373 119.070 0.275 0.000 2.489 17 H HA -0.034 4.509 4.556 -0.022 0.000 0.293 17 H C 1.861 177.253 175.328 0.106 0.000 1.066 17 H CA 1.859 58.006 56.048 0.165 0.000 1.305 17 H CB -0.599 29.212 29.762 0.083 0.000 1.386 17 H HN 0.037 nan 8.280 nan 0.000 0.551 18 K N 0.143 120.220 120.400 -0.538 0.000 2.025 18 K HA -0.113 4.194 4.320 -0.023 0.000 0.207 18 K C 1.349 177.821 176.600 -0.213 0.000 1.049 18 K CA 1.563 57.632 56.287 -0.363 0.000 0.933 18 K CB 0.092 32.417 32.500 -0.292 0.000 0.714 18 K HN 0.368 nan 8.250 nan 0.000 0.438 19 D N -0.757 119.491 120.400 -0.253 0.000 2.305 19 D HA 0.013 4.640 4.640 -0.023 0.000 0.206 19 D C -0.282 175.479 176.300 -0.898 0.000 0.974 19 D CA 0.760 54.411 54.000 -0.581 0.000 0.871 19 D CB 0.393 40.727 40.800 -0.775 0.000 0.947 19 D HN 0.038 nan 8.370 nan 0.000 0.516 20 F N -0.251 119.671 119.950 -0.047 0.000 2.686 20 F HA 0.309 4.821 4.527 -0.025 0.000 0.365 20 F C -1.838 173.974 175.800 0.020 0.000 1.196 20 F CA -2.058 55.914 58.000 -0.046 0.000 1.198 20 F CB 1.859 40.785 39.000 -0.124 0.000 1.454 20 F HN -0.252 nan 8.300 nan 0.000 0.539 21 P HA -0.219 nan 4.420 nan 0.000 0.217 21 P C 2.046 179.424 177.300 0.131 0.000 1.148 21 P CA 1.357 64.532 63.100 0.125 0.000 0.834 21 P CB 0.367 32.107 31.700 0.068 0.000 0.783 22 I N -1.188 119.457 120.570 0.124 0.000 2.850 22 I HA -0.222 3.934 4.170 -0.023 0.000 0.266 22 I C 1.745 177.926 176.117 0.107 0.000 1.257 22 I CA 0.582 61.941 61.300 0.098 0.000 1.465 22 I CB -0.190 37.858 38.000 0.080 0.000 1.091 22 I HN -0.092 nan 8.210 nan 0.000 0.467 23 A N 0.435 123.347 122.820 0.152 0.000 2.076 23 A HA -0.203 4.103 4.320 -0.023 0.000 0.220 23 A C 1.949 179.595 177.584 0.103 0.000 1.160 23 A CA 1.401 53.534 52.037 0.159 0.000 0.653 23 A CB -0.308 18.846 19.000 0.258 0.000 0.801 23 A HN 0.480 nan 8.150 nan 0.000 0.455 24 K N -0.116 120.333 120.400 0.082 0.000 2.498 24 K HA 0.243 4.549 4.320 -0.023 0.000 0.207 24 K C 0.899 177.519 176.600 0.034 0.000 1.033 24 K CA 0.071 56.377 56.287 0.032 0.000 1.138 24 K CB 0.588 33.088 32.500 -0.001 0.000 0.860 24 K HN 0.382 nan 8.250 nan 0.000 0.490 25 G N 0.934 109.765 108.800 0.051 0.000 2.631 25 G HA2 -0.051 3.895 3.960 -0.023 0.000 0.271 25 G HA3 -0.051 3.895 3.960 -0.023 0.000 0.271 25 G C 0.563 175.490 174.900 0.046 0.000 1.302 25 G CA -0.322 44.807 45.100 0.049 0.000 1.002 25 G HN 0.105 nan 8.290 nan 0.000 0.519 26 E N -0.551 119.678 120.200 0.049 0.000 2.442 26 E HA -0.017 4.319 4.350 -0.023 0.000 0.195 26 E C 1.228 177.872 176.600 0.073 0.000 1.030 26 E CA 0.371 56.801 56.400 0.051 0.000 0.869 26 E CB 0.247 29.974 29.700 0.045 0.000 0.857 26 E HN 0.646 nan 8.360 nan 0.000 0.505 27 R N 0.429 120.984 120.500 0.092 0.000 2.638 27 R HA 0.273 4.600 4.340 -0.023 0.000 0.269 27 R C -0.164 176.234 176.300 0.163 0.000 1.393 27 R CA -0.412 55.771 56.100 0.138 0.000 1.531 27 R CB 0.349 30.735 30.300 0.142 0.000 1.327 27 R HN -0.234 nan 8.270 nan 0.000 0.709 28 Q N 0.902 120.782 119.800 0.133 0.000 2.260 28 Q HA 0.423 4.750 4.340 -0.023 0.000 0.242 28 Q C -0.434 175.653 176.000 0.145 0.000 0.932 28 Q CA -0.186 55.694 55.803 0.128 0.000 0.891 28 Q CB 2.148 30.935 28.738 0.082 0.000 1.222 28 Q HN 0.374 nan 8.270 nan 0.000 0.453 29 S N 1.987 117.763 115.700 0.127 0.000 2.599 29 S HA 0.652 5.108 4.470 -0.023 0.000 0.294 29 S C -2.342 172.214 174.600 -0.073 0.000 1.094 29 S CA -1.117 57.092 58.200 0.016 0.000 0.931 29 S CB 2.107 65.295 63.200 -0.019 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.514 nan 4.420 nan 0.000 0.293 30 P C -0.957 176.159 177.300 -0.307 0.000 1.304 30 P CA -0.413 62.328 63.100 -0.599 0.000 0.767 30 P CB 0.543 31.704 31.700 -0.899 0.000 1.247 31 V N -4.610 115.121 119.914 -0.305 0.000 3.159 31 V HA 0.548 4.654 4.120 -0.023 0.000 0.308 31 V C -0.999 175.021 176.094 -0.123 0.000 1.190 31 V CA -1.092 61.084 62.300 -0.207 0.000 1.037 31 V CB 1.461 33.065 31.823 -0.364 0.000 1.060 31 V HN 0.451 nan 8.190 nan 0.000 0.437 32 D N 0.945 121.270 120.400 -0.125 0.000 2.304 32 D HA 0.462 5.088 4.640 -0.023 0.000 0.250 32 D C -0.398 175.801 176.300 -0.168 0.000 1.107 32 D CA -0.148 53.790 54.000 -0.104 0.000 0.885 32 D CB 1.017 41.762 40.800 -0.092 0.000 1.192 32 D HN 0.664 nan 8.370 nan 0.000 0.436 33 I N 3.241 123.689 120.570 -0.205 0.000 2.291 33 I HA 0.140 4.297 4.170 -0.023 0.000 0.290 33 I C -0.134 175.770 176.117 -0.356 0.000 1.050 33 I CA -0.558 60.522 61.300 -0.366 0.000 1.245 33 I CB 1.053 38.677 38.000 -0.627 0.000 1.405 33 I HN 0.409 nan 8.210 nan 0.000 0.478 34 D N 4.398 124.646 120.400 -0.254 0.000 2.374 34 D HA 0.036 4.663 4.640 -0.023 0.000 0.240 34 D C 1.610 177.797 176.300 -0.188 0.000 1.229 34 D CA -0.127 53.773 54.000 -0.166 0.000 0.895 34 D CB 0.982 41.733 40.800 -0.081 0.000 1.046 34 D HN 0.661 nan 8.370 nan 0.000 0.498 35 T N 1.209 115.624 114.554 -0.232 0.000 2.849 35 T HA -0.243 4.093 4.350 -0.023 0.000 0.270 35 T C 1.469 176.078 174.700 -0.152 0.000 1.066 35 T CA 1.092 63.088 62.100 -0.174 0.000 1.130 35 T CB -0.214 68.573 68.868 -0.136 0.000 0.864 35 T HN 0.488 nan 8.240 nan 0.000 0.481 36 H N 0.490 119.575 119.070 0.025 0.000 2.512 36 H HA 0.174 4.716 4.556 -0.022 0.000 0.279 36 H C 2.168 177.504 175.328 0.013 0.000 0.999 36 H CA 1.451 57.516 56.048 0.028 0.000 1.283 36 H CB -0.096 29.676 29.762 0.017 0.000 1.421 36 H HN 0.451 nan 8.280 nan 0.000 0.554 37 T N 0.431 115.037 114.554 0.087 0.000 3.035 37 T HA 0.202 4.539 4.350 -0.023 0.000 0.259 37 T C 1.146 175.863 174.700 0.028 0.000 1.078 37 T CA 0.317 62.445 62.100 0.045 0.000 1.132 37 T CB -0.031 68.845 68.868 0.014 0.000 0.900 37 T HN 0.306 nan 8.240 nan 0.000 0.480 38 A N 2.079 124.908 122.820 0.015 0.000 2.511 38 A HA 0.345 4.651 4.320 -0.023 0.000 0.242 38 A C 0.298 177.911 177.584 0.050 0.000 1.069 38 A CA 0.071 52.132 52.037 0.042 0.000 0.763 38 A CB 0.062 19.115 19.000 0.088 0.000 1.001 38 A HN 0.319 nan 8.150 nan 0.000 0.498 39 K N 2.265 122.690 120.400 0.042 0.000 2.206 39 K HA 0.338 4.644 4.320 -0.023 0.000 0.264 39 K C -0.910 175.690 176.600 0.001 0.000 0.967 39 K CA -0.586 55.719 56.287 0.030 0.000 0.844 39 K CB 0.818 33.333 32.500 0.025 0.000 1.099 39 K HN 0.709 nan 8.250 nan 0.000 0.441 40 Y N 3.138 123.371 120.300 -0.111 0.000 2.620 40 Y HA -0.004 4.533 4.550 -0.023 0.000 0.330 40 Y C -0.422 175.427 175.900 -0.086 0.000 1.186 40 Y CA 0.337 58.343 58.100 -0.157 0.000 1.467 40 Y CB 0.669 39.035 38.460 -0.157 0.000 1.262 40 Y HN 0.552 nan 8.280 nan 0.000 0.550 41 D N 8.927 128.815 120.400 -0.852 0.000 2.453 41 D HA 0.246 4.872 4.640 -0.023 0.000 0.238 41 D C -2.029 173.746 176.300 -0.875 0.000 1.088 41 D CA -2.567 51.048 54.000 -0.642 0.000 0.854 41 D CB 1.639 42.264 40.800 -0.293 0.000 1.076 41 D HN 0.391 nan 8.370 nan 0.000 0.533 42 P HA -0.085 nan 4.420 nan 0.000 0.230 42 P C 0.886 178.087 177.300 -0.165 0.000 1.158 42 P CA 0.449 63.336 63.100 -0.355 0.000 0.769 42 P CB 0.233 31.907 31.700 -0.043 0.000 0.807 43 S N -0.983 114.621 115.700 -0.161 0.000 2.562 43 S HA 0.046 4.503 4.470 -0.023 0.000 0.221 43 S C 0.962 175.526 174.600 -0.061 0.000 0.975 43 S CA -0.221 57.931 58.200 -0.079 0.000 0.918 43 S CB -1.049 62.115 63.200 -0.059 0.000 0.772 43 S HN 0.060 nan 8.310 nan 0.000 0.531 44 L N 2.678 123.845 121.223 -0.093 0.000 2.418 44 L HA 0.255 4.582 4.340 -0.023 0.000 0.274 44 L C 0.413 177.289 176.870 0.009 0.000 1.135 44 L CA -0.241 54.585 54.840 -0.022 0.000 0.870 44 L CB 0.490 42.533 42.059 -0.026 0.000 1.154 44 L HN 0.165 nan 8.230 nan 0.000 0.462 45 K N 4.210 124.628 120.400 0.030 0.000 2.138 45 K HA 0.322 4.629 4.320 -0.023 0.000 0.251 45 K C -2.282 174.351 176.600 0.056 0.000 1.015 45 K CA -1.718 54.585 56.287 0.027 0.000 0.917 45 K CB 0.055 32.561 32.500 0.010 0.000 1.021 45 K HN 0.269 nan 8.250 nan 0.000 0.485 46 P HA -0.046 nan 4.420 nan 0.000 0.265 46 P C -0.826 176.494 177.300 0.034 0.000 1.193 46 P CA -0.252 62.878 63.100 0.050 0.000 0.765 46 P CB 0.365 32.076 31.700 0.019 0.000 0.823 47 L N 3.158 124.419 121.223 0.064 0.000 2.380 47 L HA 0.337 4.664 4.340 -0.023 0.000 0.273 47 L C 0.168 176.984 176.870 -0.092 0.000 1.138 47 L CA 0.594 55.406 54.840 -0.046 0.000 0.832 47 L CB 0.466 42.486 42.059 -0.065 0.000 1.124 47 L HN 0.231 nan 8.230 nan 0.000 0.454 48 S N 4.356 119.970 115.700 -0.143 0.000 2.640 48 S HA 0.639 5.095 4.470 -0.023 0.000 0.320 48 S C -1.104 173.361 174.600 -0.224 0.000 1.097 48 S CA -0.660 57.450 58.200 -0.150 0.000 1.092 48 S CB 0.673 63.806 63.200 -0.111 0.000 0.988 48 S HN 0.412 nan 8.310 nan 0.000 0.470 49 V N 5.074 124.825 119.914 -0.273 0.000 2.334 49 V HA 0.472 4.578 4.120 -0.023 0.000 0.281 49 V C -0.195 175.655 176.094 -0.407 0.000 1.016 49 V CA -0.607 61.419 62.300 -0.456 0.000 0.832 49 V CB 1.343 32.820 31.823 -0.578 0.000 0.999 49 V HN 0.865 nan 8.190 nan 0.000 0.439 50 S N 4.647 120.161 115.700 -0.309 0.000 2.516 50 S HA 0.456 4.912 4.470 -0.023 0.000 0.268 50 S C 0.099 174.739 174.600 0.067 0.000 1.251 50 S CA -0.445 57.682 58.200 -0.121 0.000 1.153 50 S CB 0.095 63.263 63.200 -0.054 0.000 1.009 50 S HN 0.744 nan 8.310 nan 0.000 0.479 51 Y N 1.242 121.523 120.300 -0.032 0.000 2.507 51 Y HA 0.009 4.547 4.550 -0.020 0.000 0.254 51 Y C 2.030 177.925 175.900 -0.008 0.000 1.171 51 Y CA -0.640 57.444 58.100 -0.026 0.000 1.238 51 Y CB 0.323 38.762 38.460 -0.035 0.000 1.148 51 Y HN 0.591 nan 8.280 nan 0.000 0.525 52 D N 0.257 120.735 120.400 0.130 0.000 2.158 52 D HA -0.226 4.401 4.640 -0.023 0.000 0.197 52 D C 1.049 177.393 176.300 0.073 0.000 0.995 52 D CA 1.315 55.361 54.000 0.076 0.000 0.846 52 D CB -0.123 40.701 40.800 0.039 0.000 0.941 52 D HN 0.317 nan 8.370 nan 0.000 0.456 53 Q N 0.342 120.190 119.800 0.081 0.000 2.220 53 Q HA 0.368 4.695 4.340 -0.023 0.000 0.205 53 Q C 0.253 176.313 176.000 0.099 0.000 0.865 53 Q CA -0.155 55.692 55.803 0.074 0.000 0.960 53 Q CB 0.725 29.498 28.738 0.058 0.000 1.097 53 Q HN 0.356 nan 8.270 nan 0.000 0.493 54 A N 1.304 124.195 122.820 0.118 0.000 2.540 54 A HA 0.196 4.503 4.320 -0.023 0.000 0.239 54 A C 0.229 177.973 177.584 0.266 0.000 1.061 54 A CA 0.596 52.731 52.037 0.164 0.000 0.758 54 A CB 0.228 19.266 19.000 0.063 0.000 0.991 54 A HN 0.055 nan 8.150 nan 0.000 0.502 55 T N 2.026 116.792 114.554 0.354 0.000 2.930 55 T HA 0.501 4.837 4.350 -0.023 0.000 0.313 55 T C 0.061 174.840 174.700 0.131 0.000 1.019 55 T CA -0.018 62.210 62.100 0.213 0.000 1.004 55 T CB -0.250 68.689 68.868 0.120 0.000 0.987 55 T HN 1.155 nan 8.240 nan 0.000 0.456 56 S N 4.675 120.278 115.700 -0.162 0.000 2.592 56 S HA 0.508 4.965 4.470 -0.023 0.000 0.271 56 S C 1.059 175.507 174.600 -0.253 0.000 1.326 56 S CA -0.830 56.998 58.200 -0.620 0.000 1.024 56 S CB 1.117 63.917 63.200 -0.666 0.000 0.921 56 S HN 0.695 nan 8.310 nan 0.000 0.527 57 L N 0.614 121.702 121.223 -0.226 0.000 2.515 57 L HA 0.395 4.721 4.340 -0.023 0.000 0.202 57 L C 0.992 177.833 176.870 -0.050 0.000 1.056 57 L CA 0.056 54.839 54.840 -0.094 0.000 0.847 57 L CB 0.028 42.052 42.059 -0.059 0.000 1.131 57 L HN 0.924 nan 8.230 nan 0.000 0.484 58 R N -0.958 119.509 120.500 -0.054 0.000 2.789 58 R HA 0.480 4.806 4.340 -0.023 0.000 0.279 58 R C -1.562 174.688 176.300 -0.084 0.000 1.010 58 R CA -0.790 55.314 56.100 0.006 0.000 0.855 58 R CB 1.435 31.719 30.300 -0.027 0.000 1.312 58 R HN -0.078 nan 8.270 nan 0.000 0.479 59 I N 1.139 121.613 120.570 -0.160 0.000 2.509 59 I HA 0.602 4.759 4.170 -0.023 0.000 0.293 59 I C -1.693 174.308 176.117 -0.193 0.000 1.020 59 I CA -1.476 59.644 61.300 -0.300 0.000 1.088 59 I CB 2.019 39.624 38.000 -0.658 0.000 1.267 59 I HN 0.641 nan 8.210 nan 0.000 0.430 60 L N 7.737 128.882 121.223 -0.129 0.000 2.408 60 L HA 0.531 4.857 4.340 -0.023 0.000 0.268 60 L C -1.269 175.579 176.870 -0.036 0.000 0.986 60 L CA -0.307 54.482 54.840 -0.086 0.000 0.820 60 L CB 1.799 43.813 42.059 -0.074 0.000 1.303 60 L HN 0.605 nan 8.230 nan 0.000 0.411 61 N N 2.632 121.306 118.700 -0.045 0.000 2.437 61 N HA 0.135 4.861 4.740 -0.023 0.000 0.243 61 N C -0.241 175.241 175.510 -0.047 0.000 1.041 61 N CA -0.201 52.843 53.050 -0.011 0.000 0.940 61 N CB 0.687 39.161 38.487 -0.021 0.000 1.133 61 N HN 0.812 nan 8.380 nan 0.000 0.506 62 N N 3.013 121.652 118.700 -0.102 0.000 2.314 62 N HA 0.152 4.878 4.740 -0.023 0.000 0.200 62 N C 1.098 176.539 175.510 -0.115 0.000 1.135 62 N CA 0.355 53.322 53.050 -0.139 0.000 0.835 62 N CB 0.219 38.578 38.487 -0.213 0.000 0.989 62 N HN 0.646 nan 8.380 nan 0.000 0.478 63 G N 0.403 109.178 108.800 -0.042 0.000 2.234 63 G HA2 -0.329 3.618 3.960 -0.023 0.000 0.235 63 G HA3 -0.329 3.618 3.960 -0.023 0.000 0.235 63 G C 0.731 175.773 174.900 0.236 0.000 0.997 63 G CA 0.481 45.621 45.100 0.068 0.000 0.623 63 G HN 0.710 nan 8.290 nan 0.000 0.514 64 H N -1.094 118.086 119.070 0.182 0.000 3.457 64 H HA 0.732 5.284 4.556 -0.008 0.000 0.255 64 H C 0.830 176.317 175.328 0.266 0.000 1.082 64 H CA 1.010 57.260 56.048 0.336 0.000 1.189 64 H CB 0.270 30.169 29.762 0.229 0.000 1.511 64 H HN 1.464 nan 8.280 nan 0.000 0.527 65 A N 1.066 123.802 122.820 -0.139 0.000 2.809 65 A HA 0.514 4.821 4.320 -0.023 0.000 0.310 65 A C -1.998 175.599 177.584 0.021 0.000 1.138 65 A CA -0.423 51.584 52.037 -0.051 0.000 0.610 65 A CB 0.491 19.402 19.000 -0.149 0.000 1.432 65 A HN 0.244 nan 8.150 nan 0.000 0.597 66 F N -0.136 119.842 119.950 0.046 0.000 2.556 66 F HA 0.824 5.323 4.527 -0.046 0.000 0.314 66 F C -1.017 174.758 175.800 -0.040 0.000 1.106 66 F CA -1.265 56.698 58.000 -0.062 0.000 0.911 66 F CB 1.438 40.362 39.000 -0.126 0.000 1.190 66 F HN 0.276 nan 8.300 nan 0.000 0.448 67 N N 2.233 120.962 118.700 0.050 0.000 2.372 67 N HA 0.458 5.184 4.740 -0.023 0.000 0.291 67 N C -1.307 174.116 175.510 -0.145 0.000 1.024 67 N CA -0.610 52.411 53.050 -0.048 0.000 0.873 67 N CB 2.541 40.991 38.487 -0.061 0.000 1.206 67 N HN 0.553 nan 8.380 nan 0.000 0.486 68 V N 2.602 122.281 119.914 -0.392 0.000 2.348 68 V HA 0.189 4.296 4.120 -0.023 0.000 0.270 68 V C 0.280 176.155 176.094 -0.365 0.000 1.037 68 V CA -0.539 61.414 62.300 -0.578 0.000 0.872 68 V CB 0.352 31.405 31.823 -1.283 0.000 1.002 68 V HN 0.533 nan 8.190 nan 0.000 0.464 69 E N 4.339 124.391 120.200 -0.246 0.000 2.277 69 E HA 0.613 4.949 4.350 -0.023 0.000 0.274 69 E C -1.225 175.247 176.600 -0.214 0.000 1.022 69 E CA -0.338 56.004 56.400 -0.096 0.000 0.853 69 E CB 1.492 31.149 29.700 -0.072 0.000 1.086 69 E HN 0.480 nan 8.360 nan 0.000 0.397 70 F N 0.473 120.421 119.950 -0.004 0.000 2.579 70 F HA 0.187 4.700 4.527 -0.023 0.000 0.324 70 F C 0.208 176.037 175.800 0.050 0.000 1.058 70 F CA -1.102 56.918 58.000 0.033 0.000 0.944 70 F CB 1.309 40.327 39.000 0.030 0.000 1.245 70 F HN 0.301 nan 8.300 nan 0.000 0.477 71 D N 1.649 122.183 120.400 0.224 0.000 2.352 71 D HA 0.083 4.709 4.640 -0.023 0.000 0.245 71 D C -0.135 176.288 176.300 0.205 0.000 1.224 71 D CA -0.124 53.975 54.000 0.165 0.000 0.879 71 D CB 0.409 41.277 40.800 0.115 0.000 1.057 71 D HN 0.534 nan 8.370 nan 0.000 0.491 72 D N 1.060 121.600 120.400 0.234 0.000 2.525 72 D HA -0.046 4.581 4.640 -0.023 0.000 0.229 72 D C 0.930 177.412 176.300 0.304 0.000 1.202 72 D CA -0.238 53.935 54.000 0.287 0.000 0.828 72 D CB -0.223 40.865 40.800 0.479 0.000 1.008 72 D HN 0.181 nan 8.370 nan 0.000 0.493 73 S N -1.264 114.558 115.700 0.204 0.000 2.527 73 S HA 0.031 4.488 4.470 -0.023 0.000 0.222 73 S C 0.772 175.457 174.600 0.142 0.000 0.985 73 S CA -0.005 58.299 58.200 0.173 0.000 0.921 73 S CB -0.019 63.251 63.200 0.116 0.000 0.772 73 S HN 0.259 nan 8.310 nan 0.000 0.529 74 Q N 0.549 120.421 119.800 0.120 0.000 2.458 74 Q HA 0.363 4.690 4.340 -0.023 0.000 0.282 74 Q C -1.694 174.338 176.000 0.054 0.000 1.106 74 Q CA -0.882 54.969 55.803 0.080 0.000 0.814 74 Q CB 1.292 30.069 28.738 0.065 0.000 1.425 74 Q HN 0.141 nan 8.270 nan 0.000 0.437 75 D N 1.764 122.180 120.400 0.027 0.000 2.489 75 D HA 0.077 4.703 4.640 -0.023 0.000 0.237 75 D C -1.071 175.233 176.300 0.006 0.000 1.212 75 D CA 0.585 54.581 54.000 -0.006 0.000 1.058 75 D CB -0.119 40.674 40.800 -0.012 0.000 1.098 75 D HN 0.220 nan 8.370 nan 0.000 0.509 76 K N 1.086 121.493 120.400 0.012 0.000 2.509 76 K HA 0.706 5.013 4.320 -0.023 0.000 0.266 76 K C -0.725 175.897 176.600 0.036 0.000 0.987 76 K CA -1.239 55.070 56.287 0.036 0.000 0.868 76 K CB 1.897 34.434 32.500 0.062 0.000 1.421 76 K HN 0.114 nan 8.250 nan 0.000 0.444 77 A N 0.492 123.359 122.820 0.079 0.000 1.900 77 A HA -0.111 4.195 4.320 -0.023 0.000 0.251 77 A C -0.539 177.144 177.584 0.165 0.000 1.334 77 A CA 0.229 52.356 52.037 0.150 0.000 0.728 77 A CB -1.556 17.398 19.000 -0.077 0.000 1.197 77 A HN 0.281 nan 8.150 nan 0.000 0.278 78 V N 3.290 123.293 119.914 0.148 0.000 2.628 78 V HA 0.743 4.850 4.120 -0.023 0.000 0.306 78 V C 0.099 176.188 176.094 -0.008 0.000 1.045 78 V CA -0.428 61.907 62.300 0.059 0.000 0.905 78 V CB 1.845 33.657 31.823 -0.020 0.000 0.997 78 V HN 1.118 nan 8.190 nan 0.000 0.436 79 L N 5.894 127.065 121.223 -0.086 0.000 2.333 79 L HA 0.784 5.111 4.340 -0.023 0.000 0.280 79 L C -0.385 176.377 176.870 -0.181 0.000 1.004 79 L CA 0.161 54.836 54.840 -0.276 0.000 0.820 79 L CB 1.133 42.780 42.059 -0.687 0.000 1.247 79 L HN 0.862 nan 8.230 nan 0.000 0.416 80 K N 3.122 123.414 120.400 -0.179 0.000 2.499 80 K HA 0.930 5.236 4.320 -0.023 0.000 0.284 80 K C -0.145 176.375 176.600 -0.134 0.000 1.039 80 K CA -0.606 55.615 56.287 -0.110 0.000 0.873 80 K CB 0.736 33.205 32.500 -0.052 0.000 1.545 80 K HN 1.019 nan 8.250 nan 0.000 0.402 81 G N -0.654 108.093 108.800 -0.087 0.000 2.642 81 G HA2 0.183 4.129 3.960 -0.023 0.000 0.231 81 G HA3 0.183 4.129 3.960 -0.023 0.000 0.231 81 G C 0.601 175.445 174.900 -0.094 0.000 1.338 81 G CA 0.446 45.503 45.100 -0.072 0.000 0.883 81 G HN 1.863 nan 8.290 nan 0.000 0.570 82 G N -0.796 107.984 108.800 -0.034 0.000 2.583 82 G HA2 -0.067 3.879 3.960 -0.023 0.000 0.292 82 G HA3 -0.067 3.879 3.960 -0.023 0.000 0.292 82 G C -0.330 174.577 174.900 0.012 0.000 1.203 82 G CA 1.708 46.819 45.100 0.018 0.000 0.987 82 G HN 1.605 nan 8.290 nan 0.000 0.554 83 P HA 0.256 nan 4.420 nan 0.000 0.255 83 P C 0.706 177.972 177.300 -0.056 0.000 1.248 83 P CA 0.234 63.324 63.100 -0.017 0.000 0.807 83 P CB 0.048 31.748 31.700 0.001 0.000 1.150 84 L N 0.526 121.686 121.223 -0.106 0.000 2.371 84 L HA 0.347 4.673 4.340 -0.023 0.000 0.272 84 L C 0.259 177.144 176.870 0.026 0.000 1.124 84 L CA -0.264 54.535 54.840 -0.069 0.000 0.816 84 L CB 0.283 42.231 42.059 -0.186 0.000 1.129 84 L HN -0.254 nan 8.230 nan 0.000 0.448 85 D N 1.978 122.438 120.400 0.100 0.000 2.344 85 D HA 0.572 5.199 4.640 -0.023 0.000 0.239 85 D C 0.455 176.799 176.300 0.073 0.000 1.064 85 D CA 0.529 54.566 54.000 0.062 0.000 0.829 85 D CB 1.853 42.678 40.800 0.042 0.000 1.129 85 D HN 0.769 nan 8.370 nan 0.000 0.506 86 G N 2.058 110.868 108.800 0.016 0.000 2.568 86 G HA2 -0.077 3.869 3.960 -0.023 0.000 0.222 86 G HA3 -0.077 3.869 3.960 -0.023 0.000 0.222 86 G C -0.343 174.553 174.900 -0.006 0.000 1.321 86 G CA -0.199 44.877 45.100 -0.040 0.000 0.893 86 G HN 0.760 nan 8.290 nan 0.000 0.569 87 T N -2.384 112.109 114.554 -0.102 0.000 2.841 87 T HA 0.697 5.033 4.350 -0.023 0.000 0.283 87 T C -0.894 173.690 174.700 -0.193 0.000 1.000 87 T CA -0.602 61.459 62.100 -0.065 0.000 0.977 87 T CB 1.993 70.799 68.868 -0.103 0.000 0.979 87 T HN 0.832 nan 8.240 nan 0.000 0.446 88 Y N 0.828 121.013 120.300 -0.192 0.000 2.352 88 Y HA 0.577 5.113 4.550 -0.024 0.000 0.339 88 Y C 0.708 176.471 175.900 -0.229 0.000 0.992 88 Y CA -1.202 56.776 58.100 -0.204 0.000 1.100 88 Y CB 1.947 40.320 38.460 -0.145 0.000 1.192 88 Y HN 0.587 nan 8.280 nan 0.000 0.458 89 R N 3.348 123.625 120.500 -0.371 0.000 2.346 89 R HA 0.416 4.742 4.340 -0.023 0.000 0.311 89 R C -1.156 175.003 176.300 -0.235 0.000 0.983 89 R CA -1.008 54.845 56.100 -0.412 0.000 0.880 89 R CB 0.834 30.620 30.300 -0.856 0.000 1.100 89 R HN 0.726 nan 8.270 nan 0.000 0.453 90 L N 5.689 126.881 121.223 -0.053 0.000 2.455 90 L HA 0.094 4.420 4.340 -0.023 0.000 0.272 90 L C 0.426 177.236 176.870 -0.101 0.000 1.174 90 L CA 0.866 55.554 54.840 -0.253 0.000 0.869 90 L CB 0.702 42.486 42.059 -0.459 0.000 1.130 90 L HN 0.883 nan 8.230 nan 0.000 0.474 91 I N 2.328 122.898 120.570 -0.001 0.000 4.124 91 I HA 0.202 4.358 4.170 -0.023 0.000 0.311 91 I C -0.364 175.858 176.117 0.175 0.000 1.259 91 I CA 0.072 61.489 61.300 0.196 0.000 1.315 91 I CB 0.269 38.468 38.000 0.331 0.000 1.223 91 I HN 0.904 nan 8.210 nan 0.000 0.441 92 Q N 0.513 120.373 119.800 0.099 0.000 2.829 92 Q HA 0.372 4.698 4.340 -0.023 0.000 0.296 92 Q C -1.360 174.742 176.000 0.170 0.000 0.893 92 Q CA -0.816 55.094 55.803 0.178 0.000 0.772 92 Q CB 1.235 30.018 28.738 0.074 0.000 1.489 92 Q HN 0.154 nan 8.270 nan 0.000 0.420 93 F N -1.131 118.909 119.950 0.151 0.000 2.599 93 F HA 0.936 5.453 4.527 -0.015 0.000 0.311 93 F C -0.997 174.777 175.800 -0.045 0.000 1.076 93 F CA -0.547 57.438 58.000 -0.025 0.000 0.937 93 F CB 1.928 40.878 39.000 -0.082 0.000 1.282 93 F HN 0.913 nan 8.300 nan 0.000 0.460 94 H N -0.541 118.595 119.070 0.110 0.000 2.918 94 H HA 0.643 5.188 4.556 -0.018 0.000 0.303 94 H C -2.263 172.872 175.328 -0.322 0.000 1.380 94 H CA -1.117 54.840 56.048 -0.152 0.000 1.134 94 H CB 1.698 31.377 29.762 -0.137 0.000 1.842 94 H HN 0.658 nan 8.280 nan 0.000 0.533 95 F N -0.385 119.521 119.950 -0.073 0.000 2.631 95 F HA 0.520 5.029 4.527 -0.030 0.000 0.328 95 F C 0.087 175.954 175.800 0.110 0.000 1.067 95 F CA -0.676 57.397 58.000 0.120 0.000 0.969 95 F CB 1.846 41.072 39.000 0.377 0.000 1.332 95 F HN 0.417 nan 8.300 nan 0.000 0.490 96 H N -0.063 119.366 119.070 0.599 0.000 2.667 96 H HA 0.348 4.894 4.556 -0.016 0.000 0.353 96 H C -1.571 174.084 175.328 0.544 0.000 1.072 96 H CA -0.907 55.358 56.048 0.361 0.000 1.214 96 H CB 2.135 32.072 29.762 0.290 0.000 1.600 96 H HN 0.811 nan 8.280 nan 0.000 0.527 97 W N 1.710 123.250 121.300 0.400 0.000 3.042 97 W HA 0.697 5.332 4.660 -0.041 0.000 0.342 97 W C -0.748 175.965 176.519 0.323 0.000 1.240 97 W CA -1.316 56.214 57.345 0.309 0.000 1.166 97 W CB 0.502 30.151 29.460 0.316 0.000 1.469 97 W HN 0.678 nan 8.180 nan 0.000 0.579 98 G N -0.264 108.807 108.800 0.451 0.000 2.705 98 G HA2 0.425 4.371 3.960 -0.023 0.000 0.299 98 G HA3 0.425 4.371 3.960 -0.023 0.000 0.299 98 G C 0.173 175.300 174.900 0.379 0.000 1.315 98 G CA -0.418 44.907 45.100 0.375 0.000 1.045 98 G HN 0.942 nan 8.290 nan 0.000 0.517 99 S N -1.542 114.337 115.700 0.300 0.000 2.524 99 S HA 0.340 4.796 4.470 -0.023 0.000 0.216 99 S C 0.565 175.271 174.600 0.177 0.000 0.987 99 S CA -0.051 58.289 58.200 0.234 0.000 0.909 99 S CB -0.295 63.025 63.200 0.199 0.000 0.781 99 S HN 0.308 nan 8.310 nan 0.000 0.521 100 L N 0.562 121.883 121.223 0.164 0.000 2.415 100 L HA 0.481 4.807 4.340 -0.023 0.000 0.256 100 L C -0.170 176.749 176.870 0.082 0.000 1.010 100 L CA -0.915 53.988 54.840 0.105 0.000 0.826 100 L CB 1.685 43.797 42.059 0.088 0.000 1.405 100 L HN -0.181 nan 8.230 nan 0.000 0.410 101 D N 1.300 121.729 120.400 0.047 0.000 2.218 101 D HA -0.094 4.532 4.640 -0.023 0.000 0.204 101 D C 1.790 178.088 176.300 -0.003 0.000 0.976 101 D CA 1.413 55.428 54.000 0.025 0.000 0.853 101 D CB 0.088 40.893 40.800 0.008 0.000 0.939 101 D HN 0.823 nan 8.370 nan 0.000 0.481 102 G N -0.088 108.706 108.800 -0.010 0.000 2.776 102 G HA2 -0.072 3.874 3.960 -0.023 0.000 0.209 102 G HA3 -0.072 3.874 3.960 -0.023 0.000 0.209 102 G C 0.493 175.340 174.900 -0.089 0.000 1.145 102 G CA 0.214 45.285 45.100 -0.048 0.000 0.791 102 G HN 0.397 nan 8.290 nan 0.000 0.530 103 Q N -3.747 116.000 119.800 -0.089 0.000 2.590 103 Q HA 0.595 4.921 4.340 -0.023 0.000 0.295 103 Q C 0.099 175.929 176.000 -0.283 0.000 0.973 103 Q CA -0.522 55.127 55.803 -0.257 0.000 0.768 103 Q CB 1.427 30.055 28.738 -0.182 0.000 1.479 103 Q HN 0.383 nan 8.270 nan 0.000 0.419 104 G N 0.456 108.811 108.800 -0.741 0.000 3.211 104 G HA2 -0.163 3.784 3.960 -0.023 0.000 0.202 104 G HA3 -0.163 3.784 3.960 -0.023 0.000 0.202 104 G C 0.070 174.795 174.900 -0.292 0.000 1.035 104 G CA 0.083 44.912 45.100 -0.450 0.000 0.846 104 G HN 1.133 nan 8.290 nan 0.000 0.464 105 S N 0.453 116.037 115.700 -0.193 0.000 2.603 105 S HA 0.614 5.070 4.470 -0.023 0.000 0.268 105 S C 0.830 175.443 174.600 0.022 0.000 1.317 105 S CA 0.583 58.846 58.200 0.106 0.000 1.012 105 S CB 2.090 65.503 63.200 0.355 0.000 0.926 105 S HN 0.369 nan 8.310 nan 0.000 0.539 106 E N 0.591 120.898 120.200 0.177 0.000 2.079 106 E HA 0.043 4.379 4.350 -0.023 0.000 0.191 106 E C -0.107 176.498 176.600 0.009 0.000 0.961 106 E CA 0.450 56.909 56.400 0.098 0.000 0.823 106 E CB -0.174 29.511 29.700 -0.026 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.688 119.883 119.070 0.208 0.000 2.615 107 H HA 0.147 4.689 4.556 -0.023 0.000 0.363 107 H C 0.050 175.536 175.328 0.264 0.000 1.148 107 H CA 0.433 56.607 56.048 0.211 0.000 1.401 107 H CB 0.978 30.910 29.762 0.284 0.000 1.461 107 H HN 0.024 nan 8.280 nan 0.000 0.588 108 T N -1.035 113.642 114.554 0.205 0.000 2.916 108 T HA 0.602 4.938 4.350 -0.023 0.000 0.292 108 T C -0.871 173.807 174.700 -0.038 0.000 1.055 108 T CA -1.027 61.091 62.100 0.029 0.000 1.009 108 T CB 1.253 70.095 68.868 -0.043 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.342 122.179 119.914 -0.128 0.000 2.350 109 V HA 0.362 4.468 4.120 -0.023 0.000 0.285 109 V C -0.477 175.529 176.094 -0.148 0.000 1.014 109 V CA -0.622 61.573 62.300 -0.175 0.000 0.831 109 V CB 0.645 32.404 31.823 -0.105 0.000 1.000 109 V HN 1.109 nan 8.190 nan 0.000 0.433 110 D N 4.693 125.004 120.400 -0.149 0.000 2.708 110 D HA -0.174 4.453 4.640 -0.023 0.000 0.236 110 D C 1.057 177.306 176.300 -0.085 0.000 1.146 110 D CA 0.925 54.868 54.000 -0.095 0.000 0.662 110 D CB -0.458 40.304 40.800 -0.064 0.000 1.059 110 D HN 0.797 nan 8.370 nan 0.000 0.428 111 K N -2.632 117.711 120.400 -0.094 0.000 3.547 111 K HA -0.259 4.047 4.320 -0.023 0.000 0.309 111 K C 0.554 177.085 176.600 -0.116 0.000 1.324 111 K CA 1.335 57.571 56.287 -0.085 0.000 0.988 111 K CB -1.371 31.092 32.500 -0.062 0.000 1.261 111 K HN 0.610 nan 8.250 nan 0.000 0.444 112 K N 2.401 122.706 120.400 -0.157 0.000 2.368 112 K HA 0.114 4.420 4.320 -0.023 0.000 0.282 112 K C -0.469 175.960 176.600 -0.285 0.000 1.035 112 K CA 0.171 56.312 56.287 -0.242 0.000 0.973 112 K CB 0.479 32.786 32.500 -0.322 0.000 0.957 112 K HN -0.017 nan 8.250 nan 0.000 0.474 113 K N 3.697 123.922 120.400 -0.291 0.000 2.185 113 K HA 0.187 4.493 4.320 -0.023 0.000 0.269 113 K C -0.909 175.505 176.600 -0.309 0.000 0.987 113 K CA -0.622 55.507 56.287 -0.263 0.000 0.865 113 K CB 0.910 33.241 32.500 -0.282 0.000 1.090 113 K HN 0.392 nan 8.250 nan 0.000 0.450 114 Y N 0.104 120.280 120.300 -0.207 0.000 2.392 114 Y HA 0.157 4.693 4.550 -0.024 0.000 0.323 114 Y C 1.470 177.339 175.900 -0.053 0.000 1.291 114 Y CA -0.054 57.980 58.100 -0.111 0.000 1.345 114 Y CB 1.005 39.438 38.460 -0.045 0.000 1.320 114 Y HN 0.738 nan 8.280 nan 0.000 0.518 115 A N 0.842 123.770 122.820 0.179 0.000 2.015 115 A HA 0.340 4.646 4.320 -0.023 0.000 0.219 115 A C 0.789 178.487 177.584 0.190 0.000 1.163 115 A CA 1.662 53.771 52.037 0.120 0.000 0.646 115 A CB -0.564 18.490 19.000 0.090 0.000 0.806 115 A HN 0.781 nan 8.150 nan 0.000 0.448 116 A N -1.891 121.093 122.820 0.274 0.000 2.540 116 A HA 0.657 4.963 4.320 -0.023 0.000 0.291 116 A C -1.082 176.745 177.584 0.405 0.000 1.083 116 A CA -0.175 52.085 52.037 0.372 0.000 0.650 116 A CB 0.597 19.837 19.000 0.401 0.000 1.292 116 A HN 0.221 nan 8.150 nan 0.000 0.435 117 E N -0.170 120.289 120.200 0.432 0.000 2.304 117 E HA 0.507 4.843 4.350 -0.023 0.000 0.277 117 E C -2.029 174.668 176.600 0.161 0.000 0.898 117 E CA -0.634 55.933 56.400 0.279 0.000 0.764 117 E CB 1.791 31.624 29.700 0.221 0.000 1.216 117 E HN 0.815 nan 8.360 nan 0.000 0.419 118 L N 4.520 125.773 121.223 0.050 0.000 2.289 118 L HA 0.441 4.768 4.340 -0.023 0.000 0.285 118 L C -1.478 175.315 176.870 -0.129 0.000 1.049 118 L CA -0.045 54.644 54.840 -0.252 0.000 0.804 118 L CB 0.972 42.881 42.059 -0.250 0.000 1.195 118 L HN 0.628 nan 8.230 nan 0.000 0.428 119 H N 5.525 124.426 119.070 -0.281 0.000 2.646 119 H HA 0.465 5.007 4.556 -0.024 0.000 0.328 119 H C -1.080 174.126 175.328 -0.204 0.000 0.998 119 H CA -0.830 55.119 56.048 -0.164 0.000 1.225 119 H CB 1.446 31.132 29.762 -0.127 0.000 1.457 119 H HN 0.503 nan 8.280 nan 0.000 0.505 120 L N 4.636 125.897 121.223 0.063 0.000 2.262 120 L HA 0.273 4.599 4.340 -0.023 0.000 0.288 120 L C -0.415 176.416 176.870 -0.065 0.000 1.035 120 L CA -0.739 54.107 54.840 0.011 0.000 0.820 120 L CB 1.173 43.290 42.059 0.097 0.000 1.204 120 L HN 0.360 nan 8.230 nan 0.000 0.424 121 V N 2.845 122.689 119.914 -0.116 0.000 2.432 121 V HA 0.333 4.440 4.120 -0.023 0.000 0.275 121 V C -0.472 175.507 176.094 -0.191 0.000 1.043 121 V CA -0.586 61.700 62.300 -0.023 0.000 0.925 121 V CB 0.810 32.738 31.823 0.175 0.000 0.985 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.283 122.445 119.070 0.152 0.000 2.768 122 H HA 0.608 5.152 4.556 -0.020 0.000 0.371 122 H C -0.753 174.791 175.328 0.361 0.000 1.151 122 H CA -0.737 55.416 56.048 0.175 0.000 1.165 122 H CB 1.441 31.253 29.762 0.083 0.000 1.722 122 H HN 0.783 nan 8.280 nan 0.000 0.543 123 W N 1.180 122.703 121.300 0.372 0.000 2.606 123 W HA 0.433 5.078 4.660 -0.024 0.000 0.332 123 W C -0.527 176.010 176.519 0.030 0.000 1.052 123 W CA -0.916 56.581 57.345 0.255 0.000 1.223 123 W CB 0.834 30.434 29.460 0.234 0.000 1.383 123 W HN 0.461 nan 8.180 nan 0.000 0.524 124 N N 3.173 121.867 118.700 -0.010 0.000 2.434 124 N HA -0.025 4.701 4.740 -0.023 0.000 0.268 124 N C 0.653 176.073 175.510 -0.149 0.000 1.256 124 N CA 0.586 53.257 53.050 -0.632 0.000 0.914 124 N CB 0.848 38.984 38.487 -0.584 0.000 1.088 124 N HN 0.537 nan 8.380 nan 0.000 0.478 128 Y N 1.654 121.997 120.300 0.071 0.000 2.485 128 Y HA 0.265 4.802 4.550 -0.023 0.000 0.260 128 Y C 1.733 177.660 175.900 0.045 0.000 1.173 128 Y CA 0.131 58.258 58.100 0.044 0.000 1.252 128 Y CB 1.438 39.905 38.460 0.012 0.000 1.123 128 Y HN 0.450 nan 8.280 nan 0.000 0.524 129 G N 1.108 110.050 108.800 0.237 0.000 2.708 129 G HA2 -0.367 3.579 3.960 -0.023 0.000 0.229 129 G HA3 -0.367 3.579 3.960 -0.023 0.000 0.229 129 G C -0.083 174.782 174.900 -0.058 0.000 1.236 129 G CA 0.895 46.087 45.100 0.153 0.000 0.749 129 G HN 0.489 nan 8.290 nan 0.000 0.515 130 D N -1.986 118.183 120.400 -0.385 0.000 2.692 130 D HA 0.513 5.140 4.640 -0.023 0.000 0.303 130 D C 0.560 176.292 176.300 -0.947 0.000 1.278 130 D CA -0.179 53.179 54.000 -1.070 0.000 0.852 130 D CB -0.186 40.307 40.800 -0.511 0.000 1.375 130 D HN 0.326 nan 8.370 nan 0.000 0.453 131 F N 0.852 120.077 119.950 -1.208 0.000 2.102 131 F HA 0.101 4.618 4.527 -0.017 0.000 0.298 131 F C 2.214 177.847 175.800 -0.278 0.000 1.105 131 F CA 2.530 60.150 58.000 -0.633 0.000 1.239 131 F CB -0.426 38.287 39.000 -0.479 0.000 0.991 131 F HN 0.504 nan 8.300 nan 0.000 0.474 132 G N 0.509 109.254 108.800 -0.091 0.000 2.440 132 G HA2 -0.256 3.691 3.960 -0.023 0.000 0.218 132 G HA3 -0.256 3.691 3.960 -0.023 0.000 0.218 132 G C 1.722 176.508 174.900 -0.189 0.000 1.154 132 G CA 0.879 45.925 45.100 -0.090 0.000 0.767 132 G HN 0.223 nan 8.290 nan 0.000 0.552 133 K N 0.719 121.005 120.400 -0.190 0.000 2.186 133 K HA 0.226 4.532 4.320 -0.023 0.000 0.202 133 K C 2.842 179.284 176.600 -0.264 0.000 1.052 133 K CA 0.906 57.087 56.287 -0.177 0.000 0.965 133 K CB -0.576 31.867 32.500 -0.096 0.000 0.746 133 K HN 0.256 nan 8.250 nan 0.000 0.457 134 A N 1.788 124.464 122.820 -0.240 0.000 1.902 134 A HA -0.133 4.174 4.320 -0.023 0.000 0.217 134 A C 2.269 179.658 177.584 -0.325 0.000 1.181 134 A CA 1.944 53.858 52.037 -0.205 0.000 0.623 134 A CB -0.860 18.157 19.000 0.029 0.000 0.818 134 A HN 0.155 nan 8.150 nan 0.000 0.443 135 V N -2.435 117.213 119.914 -0.443 0.000 3.241 135 V HA -0.161 3.945 4.120 -0.023 0.000 0.269 135 V C 1.453 177.399 176.094 -0.247 0.000 1.151 135 V CA 1.892 63.966 62.300 -0.376 0.000 1.158 135 V CB -1.092 30.450 31.823 -0.467 0.000 0.764 135 V HN 0.646 nan 8.190 nan 0.000 0.508 136 Q N 0.036 119.679 119.800 -0.261 0.000 2.320 136 Q HA 0.238 4.565 4.340 -0.023 0.000 0.201 136 Q C -0.038 175.819 176.000 -0.239 0.000 0.910 136 Q CA 0.040 55.719 55.803 -0.207 0.000 0.946 136 Q CB 0.321 28.948 28.738 -0.185 0.000 1.062 136 Q HN 0.646 nan 8.270 nan 0.000 0.503 137 Q N -0.348 119.268 119.800 -0.307 0.000 2.345 137 Q HA 0.238 4.565 4.340 -0.023 0.000 0.268 137 Q C -2.088 173.835 176.000 -0.129 0.000 1.054 137 Q CA -2.254 53.363 55.803 -0.310 0.000 0.835 137 Q CB 1.429 29.726 28.738 -0.735 0.000 1.339 137 Q HN -0.146 nan 8.270 nan 0.000 0.447 138 P HA -0.150 nan 4.420 nan 0.000 0.219 138 P C 0.091 177.424 177.300 0.054 0.000 1.146 138 P CA 1.439 64.545 63.100 0.010 0.000 0.808 138 P CB 0.324 32.040 31.700 0.027 0.000 0.779 139 D N -2.417 118.052 120.400 0.115 0.000 2.788 139 D HA 0.154 4.780 4.640 -0.023 0.000 0.289 139 D C 1.442 177.939 176.300 0.328 0.000 1.340 139 D CA -0.414 53.709 54.000 0.206 0.000 0.831 139 D CB -0.892 40.042 40.800 0.224 0.000 1.103 139 D HN 0.008 nan 8.370 nan 0.000 0.476 140 G N 0.136 109.059 108.800 0.204 0.000 2.430 140 G HA2 0.144 4.090 3.960 -0.023 0.000 0.216 140 G HA3 0.144 4.090 3.960 -0.023 0.000 0.216 140 G C 0.614 175.692 174.900 0.298 0.000 1.146 140 G CA 0.300 45.534 45.100 0.225 0.000 0.793 140 G HN 0.297 nan 8.290 nan 0.000 0.537 141 L N -0.512 120.861 121.223 0.250 0.000 2.333 141 L HA 0.762 5.089 4.340 -0.023 0.000 0.263 141 L C -0.704 176.209 176.870 0.071 0.000 1.014 141 L CA -1.204 53.791 54.840 0.257 0.000 0.820 141 L CB 2.477 44.581 42.059 0.075 0.000 1.352 141 L HN 0.012 nan 8.230 nan 0.000 0.421 142 A N 1.590 124.378 122.820 -0.053 0.000 2.385 142 A HA 0.734 5.041 4.320 -0.023 0.000 0.290 142 A C -1.171 176.255 177.584 -0.264 0.000 1.094 142 A CA -0.426 51.348 52.037 -0.439 0.000 0.729 142 A CB 1.527 19.953 19.000 -0.958 0.000 1.194 142 A HN 0.326 nan 8.150 nan 0.000 0.442 143 V N 3.254 122.850 119.914 -0.531 0.000 2.417 143 V HA 0.409 4.515 4.120 -0.023 0.000 0.291 143 V C -0.495 175.398 176.094 -0.335 0.000 1.024 143 V CA -0.556 61.449 62.300 -0.491 0.000 0.861 143 V CB 1.425 32.550 31.823 -1.163 0.000 0.985 143 V HN 0.813 nan 8.190 nan 0.000 0.436 144 L N 5.207 126.399 121.223 -0.051 0.000 2.260 144 L HA 0.781 5.108 4.340 -0.023 0.000 0.289 144 L C 0.565 177.500 176.870 0.108 0.000 1.057 144 L CA 0.379 55.216 54.840 -0.005 0.000 0.811 144 L CB 0.705 42.789 42.059 0.041 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 6.360 115.254 108.800 0.157 0.000 2.356 145 G HA2 0.640 4.587 3.960 -0.023 0.000 0.322 145 G HA3 0.640 4.587 3.960 -0.023 0.000 0.322 145 G C -0.910 173.957 174.900 -0.054 0.000 1.125 145 G CA -0.449 44.789 45.100 0.229 0.000 0.885 145 G HN 0.603 nan 8.290 nan 0.000 0.467 146 I N 1.549 122.065 120.570 -0.090 0.000 2.499 146 I HA 0.301 4.458 4.170 -0.023 0.000 0.288 146 I C -0.827 175.187 176.117 -0.171 0.000 1.048 146 I CA -0.666 60.539 61.300 -0.158 0.000 1.062 146 I CB 2.106 40.087 38.000 -0.032 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.843 125.751 119.950 -0.070 0.000 2.418 147 F HA 0.391 4.904 4.527 -0.023 0.000 0.341 147 F C -0.035 175.701 175.800 -0.107 0.000 1.120 147 F CA -0.341 57.523 58.000 -0.226 0.000 1.232 147 F CB 0.578 39.026 39.000 -0.919 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.116 124.481 121.223 0.238 0.000 2.356 148 L HA 0.446 4.773 4.340 -0.023 0.000 0.277 148 L C -0.399 176.623 176.870 0.254 0.000 0.996 148 L CA -0.710 54.255 54.840 0.208 0.000 0.822 148 L CB 1.753 43.930 42.059 0.197 0.000 1.256 148 L HN 0.604 nan 8.230 nan 0.000 0.413 149 K N 1.963 122.491 120.400 0.213 0.000 2.328 149 K HA 0.813 5.119 4.320 -0.023 0.000 0.246 149 K C -1.214 175.438 176.600 0.087 0.000 0.955 149 K CA -0.921 55.488 56.287 0.203 0.000 0.817 149 K CB 2.081 34.727 32.500 0.244 0.000 1.208 149 K HN 0.157 nan 8.250 nan 0.000 0.432 150 V N 1.902 121.844 119.914 0.048 0.000 2.432 150 V HA 0.490 4.596 4.120 -0.023 0.000 0.271 150 V C 0.530 176.630 176.094 0.009 0.000 1.046 150 V CA 0.727 63.031 62.300 0.006 0.000 0.945 150 V CB 0.289 32.105 31.823 -0.010 0.000 0.992 150 V HN 1.109 nan 8.190 nan 0.000 0.471 151 G N 3.649 112.450 108.800 0.002 0.000 3.074 151 G HA2 0.176 4.123 3.960 -0.023 0.000 0.127 151 G HA3 0.176 4.123 3.960 -0.023 0.000 0.127 151 G C -0.205 174.694 174.900 -0.001 0.000 1.216 151 G CA -0.115 44.988 45.100 0.005 0.000 1.390 151 G HN 0.532 nan 8.290 nan 0.000 0.676 152 S N 0.904 116.607 115.700 0.006 0.000 2.585 152 S HA 0.586 5.042 4.470 -0.023 0.000 0.273 152 S C 0.709 175.309 174.600 0.001 0.000 1.339 152 S CA 0.225 58.428 58.200 0.004 0.000 1.028 152 S CB 1.219 64.425 63.200 0.010 0.000 0.906 152 S HN 1.161 nan 8.310 nan 0.000 0.528 153 A N 1.825 124.644 122.820 -0.001 0.000 2.386 153 A HA 0.457 4.763 4.320 -0.023 0.000 0.248 153 A C 0.150 177.742 177.584 0.013 0.000 1.082 153 A CA -0.206 51.829 52.037 -0.003 0.000 0.789 153 A CB 0.101 19.099 19.000 -0.002 0.000 1.025 153 A HN 0.560 nan 8.150 nan 0.000 0.490 154 K N 2.210 122.623 120.400 0.021 0.000 2.347 154 K HA 0.459 4.766 4.320 -0.023 0.000 0.262 154 K C -2.342 174.298 176.600 0.067 0.000 1.052 154 K CA -2.264 54.052 56.287 0.049 0.000 0.946 154 K CB 1.090 33.630 32.500 0.067 0.000 1.220 154 K HN 0.269 nan 8.250 nan 0.000 0.450 155 P HA -0.138 nan 4.420 nan 0.000 0.216 155 P C 0.908 178.273 177.300 0.107 0.000 1.153 155 P CA 1.275 64.415 63.100 0.068 0.000 0.858 155 P CB 0.256 31.984 31.700 0.046 0.000 0.789 156 G N -0.868 108.000 108.800 0.113 0.000 2.535 156 G HA2 -0.190 3.756 3.960 -0.023 0.000 0.218 156 G HA3 -0.190 3.756 3.960 -0.023 0.000 0.218 156 G C 1.283 176.385 174.900 0.337 0.000 1.122 156 G CA 0.227 45.420 45.100 0.155 0.000 0.769 156 G HN 0.249 nan 8.290 nan 0.000 0.549 157 L N -0.563 120.836 121.223 0.293 0.000 2.513 157 L HA 0.323 4.649 4.340 -0.023 0.000 0.222 157 L C 2.473 179.513 176.870 0.283 0.000 1.096 157 L CA 0.886 55.936 54.840 0.351 0.000 0.857 157 L CB 0.064 42.262 42.059 0.232 0.000 1.026 157 L HN 0.137 nan 8.230 nan 0.000 0.469 158 Q N 0.461 120.387 119.800 0.210 0.000 2.112 158 Q HA -0.246 4.080 4.340 -0.023 0.000 0.206 158 Q C 2.083 178.194 176.000 0.185 0.000 0.987 158 Q CA 1.932 57.826 55.803 0.152 0.000 0.858 158 Q CB -0.121 28.682 28.738 0.108 0.000 0.905 158 Q HN 0.442 nan 8.270 nan 0.000 0.420 159 K N -0.946 119.626 120.400 0.286 0.000 2.152 159 K HA -0.108 4.198 4.320 -0.023 0.000 0.206 159 K C 1.943 178.752 176.600 0.349 0.000 1.048 159 K CA 1.355 57.835 56.287 0.323 0.000 0.933 159 K CB -0.060 32.688 32.500 0.414 0.000 0.721 159 K HN 0.112 nan 8.250 nan 0.000 0.447 160 V N 0.744 120.828 119.914 0.283 0.000 2.323 160 V HA -0.188 3.919 4.120 -0.023 0.000 0.244 160 V C 2.270 178.279 176.094 -0.142 0.000 1.041 160 V CA 1.272 63.567 62.300 -0.008 0.000 1.025 160 V CB -0.193 31.664 31.823 0.057 0.000 0.656 160 V HN 0.045 nan 8.190 nan 0.000 0.451 161 V N 0.310 120.229 119.914 0.008 0.000 2.332 161 V HA -0.264 3.842 4.120 -0.023 0.000 0.248 161 V C 2.203 178.253 176.094 -0.073 0.000 1.055 161 V CA 2.200 64.487 62.300 -0.021 0.000 1.038 161 V CB -0.677 31.172 31.823 0.042 0.000 0.651 161 V HN 0.573 nan 8.190 nan 0.000 0.450 162 D N -0.637 119.753 120.400 -0.017 0.000 2.264 162 D HA -0.086 4.540 4.640 -0.023 0.000 0.208 162 D C 1.908 178.176 176.300 -0.053 0.000 0.966 162 D CA 0.956 54.944 54.000 -0.018 0.000 0.864 162 D CB 0.197 41.014 40.800 0.029 0.000 0.933 162 D HN 0.380 nan 8.370 nan 0.000 0.499 163 V N 0.651 120.507 119.914 -0.096 0.000 3.406 163 V HA -0.008 4.098 4.120 -0.023 0.000 0.263 163 V C 2.106 178.043 176.094 -0.261 0.000 1.172 163 V CA 0.333 62.547 62.300 -0.143 0.000 1.140 163 V CB -0.126 31.612 31.823 -0.142 0.000 0.784 163 V HN 0.122 nan 8.190 nan 0.000 0.467 164 L N 0.073 121.093 121.223 -0.337 0.000 2.187 164 L HA -0.168 4.158 4.340 -0.023 0.000 0.213 164 L C 2.403 179.132 176.870 -0.235 0.000 1.100 164 L CA 1.989 56.595 54.840 -0.390 0.000 0.765 164 L CB -0.741 41.053 42.059 -0.443 0.000 0.904 164 L HN 0.418 nan 8.230 nan 0.000 0.437 165 D N 0.314 120.617 120.400 -0.161 0.000 2.218 165 D HA -0.168 4.459 4.640 -0.023 0.000 0.204 165 D C 2.057 178.298 176.300 -0.098 0.000 0.976 165 D CA 1.576 55.512 54.000 -0.107 0.000 0.853 165 D CB 0.276 41.031 40.800 -0.074 0.000 0.939 165 D HN 0.411 nan 8.370 nan 0.000 0.481 166 S N -0.030 115.602 115.700 -0.113 0.000 2.558 166 S HA -0.000 4.456 4.470 -0.023 0.000 0.217 166 S C 1.580 176.116 174.600 -0.107 0.000 0.975 166 S CA -0.146 57.998 58.200 -0.094 0.000 0.912 166 S CB -0.405 62.747 63.200 -0.081 0.000 0.776 166 S HN 0.474 nan 8.310 nan 0.000 0.526 167 I N -2.434 118.051 120.570 -0.143 0.000 3.083 167 I HA 0.497 4.654 4.170 -0.023 0.000 0.336 167 I C 0.938 176.985 176.117 -0.116 0.000 1.497 167 I CA -0.765 60.455 61.300 -0.135 0.000 0.936 167 I CB 0.492 38.383 38.000 -0.182 0.000 1.671 167 I HN -0.068 nan 8.210 nan 0.000 0.535 168 K N 1.773 122.119 120.400 -0.090 0.000 2.063 168 K HA -0.069 4.237 4.320 -0.023 0.000 0.208 168 K C 0.868 177.447 176.600 -0.036 0.000 1.048 168 K CA 2.001 58.248 56.287 -0.066 0.000 0.928 168 K CB 0.074 32.544 32.500 -0.050 0.000 0.713 168 K HN 0.712 nan 8.250 nan 0.000 0.442 169 T N -1.267 113.270 114.554 -0.028 0.000 2.944 169 T HA 0.219 4.555 4.350 -0.023 0.000 0.284 169 T C -0.460 174.236 174.700 -0.007 0.000 1.010 169 T CA -1.065 61.031 62.100 -0.007 0.000 1.025 169 T CB 1.789 70.654 68.868 -0.004 0.000 1.079 169 T HN 0.084 nan 8.240 nan 0.000 0.516 170 K N 0.220 120.628 120.400 0.013 0.000 2.491 170 K HA 0.284 4.591 4.320 -0.023 0.000 0.279 170 K C 1.394 177.981 176.600 -0.022 0.000 1.026 170 K CA 1.255 57.544 56.287 0.003 0.000 1.070 170 K CB -0.685 31.823 32.500 0.013 0.000 0.887 170 K HN 1.097 nan 8.250 nan 0.000 0.481 171 G N 3.295 112.075 108.800 -0.034 0.000 2.234 171 G HA2 -0.250 3.696 3.960 -0.023 0.000 0.235 171 G HA3 -0.250 3.696 3.960 -0.023 0.000 0.235 171 G C -0.279 174.596 174.900 -0.042 0.000 0.997 171 G CA -0.022 45.054 45.100 -0.040 0.000 0.623 171 G HN 0.599 nan 8.290 nan 0.000 0.514 172 K N 1.491 121.864 120.400 -0.045 0.000 2.298 172 K HA 0.539 4.846 4.320 -0.023 0.000 0.280 172 K C 0.329 176.887 176.600 -0.069 0.000 1.032 172 K CA 0.609 56.864 56.287 -0.054 0.000 0.958 172 K CB 1.195 33.660 32.500 -0.057 0.000 0.978 172 K HN 0.541 nan 8.250 nan 0.000 0.472 173 S N 0.277 115.936 115.700 -0.068 0.000 2.627 173 S HA 0.858 5.314 4.470 -0.023 0.000 0.283 173 S C -1.279 173.277 174.600 -0.075 0.000 1.127 173 S CA -1.040 57.112 58.200 -0.080 0.000 0.863 173 S CB 2.196 65.358 63.200 -0.065 0.000 1.121 173 S HN 0.659 nan 8.310 nan 0.000 0.479 174 A N 0.844 123.616 122.820 -0.080 0.000 2.574 174 A HA 0.641 4.947 4.320 -0.023 0.000 0.297 174 A C -1.415 176.166 177.584 -0.005 0.000 1.062 174 A CA -0.850 51.158 52.037 -0.048 0.000 0.686 174 A CB 0.854 19.817 19.000 -0.063 0.000 1.285 174 A HN 0.796 nan 8.150 nan 0.000 0.403 175 D N 0.537 120.949 120.400 0.019 0.000 2.533 175 D HA 0.226 4.852 4.640 -0.023 0.000 0.236 175 D C -1.107 175.281 176.300 0.147 0.000 1.137 175 D CA 1.610 55.638 54.000 0.046 0.000 0.867 175 D CB 0.378 41.190 40.800 0.021 0.000 1.170 175 D HN 0.341 nan 8.370 nan 0.000 0.474 176 F N 1.950 121.840 119.950 -0.099 0.000 2.971 176 F HA 0.090 4.611 4.527 -0.010 0.000 0.373 176 F C -0.170 175.573 175.800 -0.095 0.000 1.288 176 F CA -0.565 57.372 58.000 -0.105 0.000 1.204 176 F CB 0.630 39.526 39.000 -0.172 0.000 1.852 176 F HN 0.108 nan 8.300 nan 0.000 0.624 177 T N -0.903 113.531 114.554 -0.201 0.000 2.944 177 T HA 0.402 4.738 4.350 -0.023 0.000 0.284 177 T C 0.402 174.978 174.700 -0.206 0.000 1.010 177 T CA -0.285 61.712 62.100 -0.171 0.000 1.025 177 T CB 1.504 70.320 68.868 -0.088 0.000 1.079 177 T HN 0.471 nan 8.240 nan 0.000 0.516 178 N N -1.568 117.063 118.700 -0.114 0.000 2.741 178 N HA -0.187 4.539 4.740 -0.023 0.000 0.251 178 N C -0.865 174.599 175.510 -0.076 0.000 1.112 178 N CA 0.676 53.681 53.050 -0.076 0.000 0.750 178 N CB -1.838 36.605 38.487 -0.073 0.000 1.119 178 N HN 0.653 nan 8.380 nan 0.000 0.561 179 F N 1.767 121.579 119.950 -0.230 0.000 2.438 179 F HA 0.285 4.803 4.527 -0.014 0.000 0.356 179 F C 0.362 176.231 175.800 0.115 0.000 1.099 179 F CA -0.905 57.016 58.000 -0.132 0.000 1.185 179 F CB 0.622 39.503 39.000 -0.199 0.000 1.115 179 F HN -0.045 nan 8.300 nan 0.000 0.526 180 D N 8.870 128.859 120.400 -0.685 0.000 2.396 180 D HA 0.229 4.855 4.640 -0.023 0.000 0.225 180 D C -1.684 174.318 176.300 -0.497 0.000 1.121 180 D CA -2.353 51.421 54.000 -0.377 0.000 0.853 180 D CB 1.541 42.196 40.800 -0.242 0.000 1.043 180 D HN 0.321 nan 8.370 nan 0.000 0.500 181 P HA -0.076 nan 4.420 nan 0.000 0.230 181 P C 1.000 178.351 177.300 0.085 0.000 1.158 181 P CA 0.349 63.479 63.100 0.050 0.000 0.769 181 P CB 0.446 32.121 31.700 -0.043 0.000 0.807 182 R N -0.141 120.415 120.500 0.092 0.000 2.193 182 R HA -0.008 4.318 4.340 -0.023 0.000 0.229 182 R C 2.408 178.725 176.300 0.028 0.000 1.110 182 R CA 1.252 57.413 56.100 0.101 0.000 0.988 182 R CB -0.906 29.432 30.300 0.064 0.000 0.871 182 R HN 0.238 nan 8.270 nan 0.000 0.458 183 G N 0.139 108.923 108.800 -0.027 0.000 2.848 183 G HA2 -0.052 3.894 3.960 -0.023 0.000 0.208 183 G HA3 -0.052 3.894 3.960 -0.023 0.000 0.208 183 G C 1.079 176.015 174.900 0.059 0.000 1.152 183 G CA 0.043 45.140 45.100 -0.005 0.000 0.789 183 G HN 0.169 nan 8.290 nan 0.000 0.531 184 L N -0.044 121.224 121.223 0.075 0.000 2.693 184 L HA 0.399 4.725 4.340 -0.023 0.000 0.235 184 L C 0.305 177.214 176.870 0.065 0.000 1.127 184 L CA -0.141 54.758 54.840 0.099 0.000 0.914 184 L CB 0.212 42.320 42.059 0.082 0.000 1.193 184 L HN 0.048 nan 8.230 nan 0.000 0.502 185 L N 1.984 123.235 121.223 0.048 0.000 2.312 185 L HA 0.393 4.719 4.340 -0.023 0.000 0.281 185 L C -1.863 175.014 176.870 0.012 0.000 1.070 185 L CA -1.760 53.094 54.840 0.023 0.000 0.805 185 L CB 0.732 42.793 42.059 0.004 0.000 1.174 185 L HN -0.142 nan 8.230 nan 0.000 0.434 186 P HA 0.147 nan 4.420 nan 0.000 0.277 186 P C 0.060 177.348 177.300 -0.020 0.000 1.271 186 P CA -0.453 62.646 63.100 -0.002 0.000 0.795 186 P CB 1.198 32.895 31.700 -0.005 0.000 1.101 187 E N -0.464 119.722 120.200 -0.023 0.000 2.031 187 E HA -0.085 4.251 4.350 -0.023 0.000 0.193 187 E C 0.885 177.456 176.600 -0.048 0.000 0.994 187 E CA 1.128 57.509 56.400 -0.032 0.000 0.800 187 E CB -0.213 29.469 29.700 -0.030 0.000 0.752 187 E HN 0.357 nan 8.360 nan 0.000 0.447 188 S N -0.374 115.288 115.700 -0.064 0.000 2.586 188 S HA 0.220 4.677 4.470 -0.023 0.000 0.274 188 S C 0.427 174.978 174.600 -0.082 0.000 1.281 188 S CA -0.517 57.631 58.200 -0.087 0.000 1.035 188 S CB 0.678 63.797 63.200 -0.135 0.000 0.962 188 S HN 0.166 nan 8.310 nan 0.000 0.512 189 L N 2.591 123.774 121.223 -0.066 0.000 2.769 189 L HA 0.297 4.623 4.340 -0.023 0.000 0.240 189 L C -0.184 176.705 176.870 0.032 0.000 1.163 189 L CA -0.266 54.564 54.840 -0.015 0.000 0.962 189 L CB -0.003 42.056 42.059 0.001 0.000 1.258 189 L HN 0.540 nan 8.230 nan 0.000 0.513 190 D N 1.234 121.556 120.400 -0.130 0.000 2.488 190 D HA 0.160 4.787 4.640 -0.023 0.000 0.238 190 D C -0.432 175.742 176.300 -0.210 0.000 1.138 190 D CA 0.837 54.672 54.000 -0.276 0.000 0.873 190 D CB 0.533 40.915 40.800 -0.697 0.000 1.183 190 D HN 0.126 nan 8.370 nan 0.000 0.458 191 Y N -0.966 119.266 120.300 -0.114 0.000 2.655 191 Y HA 0.650 5.186 4.550 -0.022 0.000 0.336 191 Y C -1.533 174.343 175.900 -0.040 0.000 1.154 191 Y CA -1.462 56.568 58.100 -0.117 0.000 1.055 191 Y CB 1.030 39.472 38.460 -0.029 0.000 1.295 191 Y HN 0.227 nan 8.280 nan 0.000 0.465 192 W N 0.816 122.400 121.300 0.473 0.000 2.689 192 W HA 0.638 5.284 4.660 -0.024 0.000 0.340 192 W C -0.795 175.986 176.519 0.436 0.000 1.060 192 W CA -0.738 56.815 57.345 0.346 0.000 1.218 192 W CB 2.354 31.978 29.460 0.274 0.000 1.410 192 W HN 0.734 nan 8.180 nan 0.000 0.528 193 T N 2.520 117.432 114.554 0.596 0.000 2.916 193 T HA 0.699 5.035 4.350 -0.023 0.000 0.305 193 T C -1.693 173.264 174.700 0.429 0.000 1.119 193 T CA -0.214 62.147 62.100 0.435 0.000 1.008 193 T CB 1.496 70.557 68.868 0.322 0.000 1.129 193 T HN 0.348 nan 8.240 nan 0.000 0.480 194 Y N 1.532 121.962 120.300 0.217 0.000 2.662 194 Y HA 0.720 5.256 4.550 -0.024 0.000 0.334 194 Y C -3.269 172.757 175.900 0.210 0.000 1.185 194 Y CA -2.262 55.946 58.100 0.180 0.000 1.074 194 Y CB 0.752 39.308 38.460 0.160 0.000 1.330 194 Y HN 0.408 nan 8.280 nan 0.000 0.458 195 P HA 0.465 nan 4.420 nan 0.000 0.287 195 P C -0.481 176.909 177.300 0.150 0.000 1.281 195 P CA 0.469 63.609 63.100 0.067 0.000 0.781 195 P CB 1.803 33.574 31.700 0.119 0.000 0.903 196 G N 2.039 110.916 108.800 0.128 0.000 3.107 196 G HA2 0.670 4.617 3.960 -0.023 0.000 0.233 196 G HA3 0.670 4.617 3.960 -0.023 0.000 0.233 196 G C -0.849 174.229 174.900 0.296 0.000 1.168 196 G CA -0.353 44.941 45.100 0.322 0.000 0.801 196 G HN 0.642 nan 8.290 nan 0.000 0.605 197 S N -1.611 114.339 115.700 0.417 0.000 2.794 197 S HA 0.717 5.174 4.470 -0.023 0.000 0.299 197 S C -1.217 173.619 174.600 0.394 0.000 1.179 197 S CA -0.642 57.731 58.200 0.288 0.000 0.838 197 S CB 1.287 64.596 63.200 0.181 0.000 1.206 197 S HN 0.512 nan 8.310 nan 0.000 0.523 198 L N 1.895 123.245 121.223 0.211 0.000 2.439 198 L HA 0.347 4.673 4.340 -0.023 0.000 0.269 198 L C 1.891 178.887 176.870 0.210 0.000 1.179 198 L CA 0.796 55.766 54.840 0.215 0.000 0.828 198 L CB 0.864 42.960 42.059 0.063 0.000 1.106 198 L HN 1.092 nan 8.230 nan 0.000 0.467 199 T N -3.290 111.437 114.554 0.289 0.000 3.107 199 T HA 0.104 4.441 4.350 -0.023 0.000 0.249 199 T C 0.566 175.355 174.700 0.149 0.000 1.096 199 T CA 0.366 62.604 62.100 0.230 0.000 1.012 199 T CB -0.457 68.557 68.868 0.244 0.000 0.977 199 T HN 0.673 nan 8.240 nan 0.000 0.527 200 T N -0.861 113.636 114.554 -0.094 0.000 2.924 200 T HA 0.647 4.984 4.350 -0.023 0.000 0.291 200 T C -3.335 170.727 174.700 -1.065 0.000 1.045 200 T CA -2.511 59.177 62.100 -0.687 0.000 1.015 200 T CB 1.805 70.383 68.868 -0.483 0.000 1.103 200 T HN -0.218 nan 8.240 nan 0.000 0.496 201 P HA 0.131 nan 4.420 nan 0.000 0.266 201 P C -1.631 174.982 177.300 -1.146 0.000 1.193 201 P CA -1.118 60.796 63.100 -1.977 0.000 0.770 201 P CB 0.112 29.924 31.700 -3.147 0.000 0.836 202 P HA 0.017 nan 4.420 nan 0.000 0.247 202 P C 0.229 177.253 177.300 -0.461 0.000 1.225 202 P CA 0.432 63.093 63.100 -0.732 0.000 0.768 202 P CB -0.136 31.440 31.700 -0.206 0.000 1.020 203 L N -2.825 118.142 121.223 -0.426 0.000 4.001 203 L HA -0.207 4.120 4.340 -0.023 0.000 0.413 203 L C 0.411 177.246 176.870 -0.060 0.000 1.185 203 L CA 0.030 54.755 54.840 -0.192 0.000 0.963 203 L CB -2.296 39.670 42.059 -0.155 0.000 1.976 203 L HN 0.087 nan 8.230 nan 0.000 0.939 204 L N 0.837 122.023 121.223 -0.062 0.000 2.525 204 L HA -0.010 4.317 4.340 -0.023 0.000 0.278 204 L C 1.256 178.133 176.870 0.013 0.000 1.218 204 L CA 0.503 55.328 54.840 -0.025 0.000 0.878 204 L CB 0.148 42.176 42.059 -0.052 0.000 1.127 204 L HN 0.164 nan 8.230 nan 0.000 0.492 205 E N 2.688 122.901 120.200 0.022 0.000 2.028 205 E HA 0.087 4.423 4.350 -0.023 0.000 0.275 205 E C 0.180 176.795 176.600 0.024 0.000 1.171 205 E CA -0.236 56.194 56.400 0.050 0.000 1.186 205 E CB 0.101 29.836 29.700 0.058 0.000 1.256 205 E HN 0.728 nan 8.360 nan 0.000 0.474 206 C N -1.236 118.069 119.300 0.008 0.000 3.386 206 C HA 0.405 4.851 4.460 -0.023 0.000 0.279 206 C C 0.410 175.387 174.990 -0.021 0.000 1.508 206 C CA -0.639 58.367 59.018 -0.020 0.000 1.801 206 C CB -0.987 26.709 27.740 -0.073 0.000 2.798 206 C HN 0.153 nan 8.230 nan 0.000 0.605 207 V N 1.843 121.737 119.914 -0.033 0.000 2.459 207 V HA 0.492 4.599 4.120 -0.023 0.000 0.295 207 V C 0.094 176.061 176.094 -0.212 0.000 1.029 207 V CA 0.319 62.514 62.300 -0.175 0.000 0.874 207 V CB 1.771 33.386 31.823 -0.347 0.000 0.985 207 V HN 0.430 nan 8.190 nan 0.000 0.438 208 T N 4.363 118.739 114.554 -0.298 0.000 2.753 208 T HA 0.331 4.667 4.350 -0.023 0.000 0.297 208 T C -0.625 173.815 174.700 -0.434 0.000 0.981 208 T CA -0.060 61.874 62.100 -0.276 0.000 0.956 208 T CB 0.158 68.871 68.868 -0.259 0.000 0.936 208 T HN 0.565 nan 8.240 nan 0.000 0.463 209 W N 3.742 124.803 121.300 -0.397 0.000 2.316 209 W HA 0.572 5.215 4.660 -0.027 0.000 0.311 209 W C -0.000 176.364 176.519 -0.258 0.000 1.217 209 W CA -0.734 56.383 57.345 -0.380 0.000 1.199 209 W CB 0.585 29.674 29.460 -0.619 0.000 1.202 209 W HN 0.444 nan 8.180 nan 0.000 0.528 210 I N 4.805 125.380 120.570 0.007 0.000 2.466 210 I HA 0.186 4.343 4.170 -0.023 0.000 0.279 210 I C -0.834 175.326 176.117 0.072 0.000 1.033 210 I CA -0.858 60.409 61.300 -0.056 0.000 1.123 210 I CB 0.850 38.634 38.000 -0.361 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.885 126.925 119.914 0.209 0.000 2.350 211 V HA 0.361 4.468 4.120 -0.023 0.000 0.276 211 V C 0.415 176.646 176.094 0.227 0.000 1.028 211 V CA -0.579 61.812 62.300 0.152 0.000 0.860 211 V CB 1.555 33.445 31.823 0.111 0.000 0.990 211 V HN 0.494 nan 8.190 nan 0.000 0.453 212 L N 4.352 125.613 121.223 0.063 0.000 2.426 212 L HA 0.259 4.586 4.340 -0.023 0.000 0.271 212 L C 1.645 178.550 176.870 0.059 0.000 1.169 212 L CA -0.013 54.847 54.840 0.033 0.000 0.836 212 L CB 0.501 42.548 42.059 -0.020 0.000 1.112 212 L HN 0.703 nan 8.230 nan 0.000 0.465 213 K N 2.207 122.493 120.400 -0.190 0.000 2.103 213 K HA -0.072 4.234 4.320 -0.023 0.000 0.204 213 K C 0.692 177.304 176.600 0.020 0.000 1.052 213 K CA 0.784 56.925 56.287 -0.243 0.000 0.945 213 K CB 0.252 32.237 32.500 -0.857 0.000 0.722 213 K HN 0.621 nan 8.250 nan 0.000 0.443 214 E N 2.535 122.699 120.200 -0.060 0.000 2.223 214 E HA 0.137 4.473 4.350 -0.023 0.000 0.282 214 E C -2.359 174.270 176.600 0.048 0.000 1.046 214 E CA -2.541 53.856 56.400 -0.005 0.000 0.857 214 E CB 0.945 30.612 29.700 -0.055 0.000 1.055 214 E HN 0.143 nan 8.360 nan 0.000 0.409 215 P HA 0.179 nan 4.420 nan 0.000 0.278 215 P C -0.277 177.066 177.300 0.073 0.000 1.258 215 P CA -0.368 62.773 63.100 0.068 0.000 0.811 215 P CB 0.938 32.670 31.700 0.053 0.000 1.063 216 I N -2.323 118.295 120.570 0.080 0.000 2.577 216 I HA 0.530 4.686 4.170 -0.023 0.000 0.305 216 I C -0.243 175.925 176.117 0.085 0.000 0.986 216 I CA -0.761 60.585 61.300 0.076 0.000 1.189 216 I CB 1.640 39.690 38.000 0.083 0.000 1.355 216 I HN 0.070 nan 8.210 nan 0.000 0.476 217 S N 3.614 119.353 115.700 0.065 0.000 2.489 217 S HA 0.670 5.127 4.470 -0.023 0.000 0.291 217 S C -0.235 174.382 174.600 0.030 0.000 1.151 217 S CA -0.667 57.565 58.200 0.053 0.000 1.082 217 S CB 1.683 64.909 63.200 0.042 0.000 1.019 217 S HN 0.640 nan 8.310 nan 0.000 0.492 218 V N 0.693 120.608 119.914 0.003 0.000 2.914 218 V HA 0.879 4.985 4.120 -0.023 0.000 0.314 218 V C 0.082 176.140 176.094 -0.061 0.000 1.084 218 V CA -1.114 61.158 62.300 -0.046 0.000 0.963 218 V CB 1.593 33.343 31.823 -0.123 0.000 1.025 218 V HN 0.849 nan 8.190 nan 0.000 0.432 219 S N 1.238 116.894 115.700 -0.073 0.000 2.632 219 S HA 0.293 4.749 4.470 -0.023 0.000 0.267 219 S C 1.345 175.888 174.600 -0.094 0.000 1.276 219 S CA 0.413 58.574 58.200 -0.064 0.000 0.998 219 S CB 1.265 64.437 63.200 -0.048 0.000 0.953 219 S HN 1.392 nan 8.310 nan 0.000 0.547 220 S N 0.700 116.360 115.700 -0.067 0.000 2.382 220 S HA -0.151 4.305 4.470 -0.023 0.000 0.228 220 S C 1.577 176.125 174.600 -0.086 0.000 1.027 220 S CA 1.738 59.896 58.200 -0.070 0.000 0.991 220 S CB -0.828 62.348 63.200 -0.039 0.000 0.823 220 S HN 0.803 nan 8.310 nan 0.000 0.469 221 E N 1.030 121.186 120.200 -0.073 0.000 2.110 221 E HA -0.128 4.209 4.350 -0.023 0.000 0.193 221 E C 2.385 178.922 176.600 -0.106 0.000 0.988 221 E CA 1.339 57.698 56.400 -0.069 0.000 0.804 221 E CB -0.194 29.478 29.700 -0.046 0.000 0.745 221 E HN 0.630 nan 8.360 nan 0.000 0.458 222 Q N -0.058 119.655 119.800 -0.145 0.000 2.046 222 Q HA -0.104 4.222 4.340 -0.023 0.000 0.200 222 Q C 2.386 178.135 176.000 -0.418 0.000 0.975 222 Q CA 1.401 57.072 55.803 -0.222 0.000 0.836 222 Q CB -0.265 28.337 28.738 -0.228 0.000 0.896 222 Q HN 0.221 nan 8.270 nan 0.000 0.428 223 V N 0.937 120.567 119.914 -0.474 0.000 2.626 223 V HA -0.182 3.924 4.120 -0.023 0.000 0.252 223 V C 1.949 177.857 176.094 -0.310 0.000 1.067 223 V CA 1.165 63.094 62.300 -0.618 0.000 1.081 223 V CB -0.240 31.340 31.823 -0.405 0.000 0.686 223 V HN 0.330 nan 8.190 nan 0.000 0.468 224 L N -0.400 120.721 121.223 -0.169 0.000 2.131 224 L HA -0.180 4.147 4.340 -0.023 0.000 0.210 224 L C 2.610 179.451 176.870 -0.049 0.000 1.092 224 L CA 1.814 56.612 54.840 -0.071 0.000 0.759 224 L CB -0.477 41.554 42.059 -0.047 0.000 0.903 224 L HN 0.289 nan 8.230 nan 0.000 0.435 225 K N -0.973 119.389 120.400 -0.063 0.000 2.217 225 K HA -0.109 4.197 4.320 -0.023 0.000 0.202 225 K C 2.017 178.623 176.600 0.011 0.000 1.051 225 K CA 0.923 57.195 56.287 -0.024 0.000 0.952 225 K CB -0.076 32.408 32.500 -0.026 0.000 0.736 225 K HN 0.071 nan 8.250 nan 0.000 0.453 226 F N 1.677 121.399 119.950 -0.379 0.000 2.134 226 F HA -0.109 4.414 4.527 -0.007 0.000 0.299 226 F C 1.950 177.557 175.800 -0.323 0.000 1.097 226 F CA 1.216 58.830 58.000 -0.643 0.000 1.264 226 F CB -0.375 37.843 39.000 -1.303 0.000 1.001 226 F HN -0.081 nan 8.300 nan 0.000 0.479 227 R N 0.007 120.542 120.500 0.059 0.000 2.339 227 R HA -0.064 4.262 4.340 -0.023 0.000 0.199 227 R C 1.648 178.018 176.300 0.117 0.000 1.018 227 R CA 0.483 56.712 56.100 0.215 0.000 1.036 227 R CB -0.216 30.193 30.300 0.182 0.000 0.899 227 R HN 0.272 nan 8.270 nan 0.000 0.473 228 K N 0.309 120.740 120.400 0.050 0.000 2.400 228 K HA 0.119 4.425 4.320 -0.023 0.000 0.194 228 K C 0.456 177.058 176.600 0.002 0.000 1.033 228 K CA 0.067 56.364 56.287 0.017 0.000 1.021 228 K CB 0.267 32.761 32.500 -0.010 0.000 0.808 228 K HN 0.085 nan 8.250 nan 0.000 0.505 229 L N 1.347 122.579 121.223 0.016 0.000 2.476 229 L HA 0.006 4.332 4.340 -0.023 0.000 0.264 229 L C 0.165 177.016 176.870 -0.032 0.000 1.224 229 L CA 0.201 55.041 54.840 -0.000 0.000 0.821 229 L CB 0.250 42.350 42.059 0.069 0.000 1.101 229 L HN 0.150 nan 8.230 nan 0.000 0.488 230 N N -0.092 118.587 118.700 -0.034 0.000 2.314 230 N HA 0.288 5.014 4.740 -0.023 0.000 0.304 230 N C 0.123 175.642 175.510 0.015 0.000 1.073 230 N CA -0.621 52.411 53.050 -0.030 0.000 0.822 230 N CB 1.684 40.182 38.487 0.018 0.000 1.280 230 N HN 0.432 nan 8.380 nan 0.000 0.489 231 F N 0.268 120.255 119.950 0.062 0.000 2.335 231 F HA -0.025 4.464 4.527 -0.062 0.000 0.296 231 F C 1.611 177.422 175.800 0.018 0.000 1.091 231 F CA 0.004 58.031 58.000 0.046 0.000 1.399 231 F CB 0.211 39.245 39.000 0.057 0.000 1.067 231 F HN 0.519 nan 8.300 nan 0.000 0.520 232 N N 1.046 119.874 118.700 0.214 0.000 2.408 232 N HA 0.190 4.917 4.740 -0.023 0.000 0.260 232 N C 0.210 175.757 175.510 0.062 0.000 1.242 232 N CA 0.086 53.202 53.050 0.109 0.000 0.959 232 N CB 0.638 39.178 38.487 0.089 0.000 1.201 232 N HN 0.022 nan 8.380 nan 0.000 0.511 233 G N -0.950 107.868 108.800 0.031 0.000 2.557 233 G HA2 0.138 4.085 3.960 -0.023 0.000 0.292 233 G HA3 0.138 4.085 3.960 -0.023 0.000 0.292 233 G C -0.510 174.395 174.900 0.008 0.000 1.237 233 G CA -0.583 44.523 45.100 0.010 0.000 0.978 233 G HN 0.748 nan 8.290 nan 0.000 0.498 234 E N -0.717 119.482 120.200 -0.002 0.000 2.414 234 E HA 0.325 4.661 4.350 -0.023 0.000 0.263 234 E C 1.296 177.896 176.600 -0.001 0.000 1.000 234 E CA 0.847 57.245 56.400 -0.004 0.000 0.914 234 E CB 0.049 29.742 29.700 -0.011 0.000 0.948 234 E HN 1.089 nan 8.360 nan 0.000 0.444 235 G N 3.406 112.207 108.800 0.002 0.000 2.162 235 G HA2 -0.289 3.657 3.960 -0.023 0.000 0.260 235 G HA3 -0.289 3.657 3.960 -0.023 0.000 0.260 235 G C -0.086 174.819 174.900 0.007 0.000 0.976 235 G CA 0.559 45.661 45.100 0.003 0.000 0.655 235 G HN 0.599 nan 8.290 nan 0.000 0.533 236 E N 0.236 120.443 120.200 0.012 0.000 2.232 236 E HA 0.483 4.819 4.350 -0.023 0.000 0.264 236 E C -2.547 174.069 176.600 0.026 0.000 0.973 236 E CA -2.275 54.136 56.400 0.018 0.000 0.849 236 E CB 1.099 30.812 29.700 0.021 0.000 1.198 236 E HN 0.061 nan 8.360 nan 0.000 0.407 237 P HA -0.059 nan 4.420 nan 0.000 0.264 237 P C -0.805 176.525 177.300 0.050 0.000 1.193 237 P CA 0.364 63.487 63.100 0.037 0.000 0.763 237 P CB 0.364 32.087 31.700 0.038 0.000 0.810 238 E N 2.896 123.125 120.200 0.048 0.000 2.324 238 E HA 0.013 4.350 4.350 -0.023 0.000 0.271 238 E C -0.393 176.256 176.600 0.082 0.000 1.028 238 E CA 0.053 56.487 56.400 0.057 0.000 0.890 238 E CB 0.303 30.028 29.700 0.042 0.000 1.004 238 E HN 0.348 nan 8.360 nan 0.000 0.431 239 E N 5.056 125.324 120.200 0.113 0.000 2.235 239 E HA 0.182 4.519 4.350 -0.023 0.000 0.252 239 E C -0.558 176.116 176.600 0.123 0.000 0.886 239 E CA -0.547 55.958 56.400 0.175 0.000 0.767 239 E CB 1.167 31.035 29.700 0.280 0.000 1.205 239 E HN 0.576 nan 8.360 nan 0.000 0.421 240 L N 3.137 124.399 121.223 0.065 0.000 2.499 240 L HA 0.115 4.441 4.340 -0.023 0.000 0.273 240 L C 0.950 177.633 176.870 -0.312 0.000 1.195 240 L CA 0.421 55.236 54.840 -0.041 0.000 0.882 240 L CB 0.234 42.311 42.059 0.029 0.000 1.133 240 L HN 0.454 nan 8.230 nan 0.000 0.483 241 M N 6.335 125.620 119.600 -0.524 0.000 2.618 241 M HA 0.327 4.793 4.480 -0.023 0.000 0.322 241 M C -0.757 175.307 176.300 -0.394 0.000 1.471 241 M CA -0.274 54.334 55.300 -1.154 0.000 1.450 241 M CB -0.119 32.128 32.600 -0.588 0.000 1.444 241 M HN 0.457 nan 8.290 nan 0.000 0.471 242 V N 1.003 120.705 119.914 -0.352 0.000 3.114 242 V HA 0.560 4.666 4.120 -0.023 0.000 0.308 242 V C -0.474 175.635 176.094 0.023 0.000 1.168 242 V CA -0.951 61.328 62.300 -0.035 0.000 1.015 242 V CB 1.967 33.892 31.823 0.169 0.000 1.050 242 V HN 0.739 nan 8.190 nan 0.000 0.433 243 D N 2.110 122.554 120.400 0.072 0.000 2.699 243 D HA -0.153 4.474 4.640 -0.023 0.000 0.239 243 D C 0.214 176.387 176.300 -0.213 0.000 1.136 243 D CA 1.410 55.515 54.000 0.176 0.000 0.668 243 D CB -0.955 39.942 40.800 0.161 0.000 1.060 243 D HN 1.073 nan 8.370 nan 0.000 0.429 244 N N 0.337 118.808 118.700 -0.381 0.000 2.802 244 N HA 0.084 4.810 4.740 -0.023 0.000 0.288 244 N C -0.093 175.054 175.510 -0.606 0.000 1.268 244 N CA -0.570 51.800 53.050 -1.134 0.000 1.035 244 N CB -0.385 37.637 38.487 -0.775 0.000 1.353 244 N HN 0.407 nan 8.380 nan 0.000 0.522 245 W N -0.588 120.570 121.300 -0.237 0.000 2.689 245 W HA 0.552 5.197 4.660 -0.025 0.000 0.340 245 W C -0.425 176.246 176.519 0.253 0.000 1.060 245 W CA -1.106 56.309 57.345 0.117 0.000 1.218 245 W CB 0.709 30.222 29.460 0.088 0.000 1.410 245 W HN -0.129 nan 8.180 nan 0.000 0.528 246 R N 4.198 124.946 120.500 0.414 0.000 2.368 246 R HA 0.404 4.730 4.340 -0.023 0.000 0.302 246 R C -2.118 174.320 176.300 0.231 0.000 1.002 246 R CA -1.509 54.697 56.100 0.176 0.000 0.929 246 R CB 1.538 31.963 30.300 0.209 0.000 1.073 246 R HN 0.199 nan 8.270 nan 0.000 0.464 247 P HA 0.079 nan 4.420 nan 0.000 0.274 247 P C -0.964 176.382 177.300 0.076 0.000 1.256 247 P CA -0.336 62.895 63.100 0.220 0.000 0.795 247 P CB 0.671 32.431 31.700 0.100 0.000 1.038 248 A N 1.987 124.843 122.820 0.059 0.000 2.540 248 A HA 0.090 4.396 4.320 -0.023 0.000 0.239 248 A C 0.514 178.075 177.584 -0.039 0.000 1.061 248 A CA 0.290 52.311 52.037 -0.027 0.000 0.758 248 A CB -0.474 18.508 19.000 -0.031 0.000 0.991 248 A HN 0.443 nan 8.150 nan 0.000 0.502 249 Q N 0.976 120.741 119.800 -0.059 0.000 2.241 249 Q HA 0.470 4.796 4.340 -0.023 0.000 0.262 249 Q C -2.532 173.438 176.000 -0.049 0.000 1.014 249 Q CA -2.129 53.647 55.803 -0.044 0.000 0.885 249 Q CB 0.242 28.966 28.738 -0.023 0.000 1.311 249 Q HN 0.478 nan 8.270 nan 0.000 0.461 250 P HA -0.037 nan 4.420 nan 0.000 0.264 250 P C 0.521 177.801 177.300 -0.034 0.000 1.193 250 P CA -0.015 63.064 63.100 -0.035 0.000 0.763 250 P CB 0.430 32.115 31.700 -0.025 0.000 0.810 251 L N 4.293 125.486 121.223 -0.051 0.000 2.141 251 L HA -0.106 4.220 4.340 -0.023 0.000 0.209 251 L C 1.088 177.950 176.870 -0.013 0.000 1.094 251 L CA 1.553 56.359 54.840 -0.057 0.000 0.763 251 L CB -0.753 41.257 42.059 -0.081 0.000 0.908 251 L HN 0.413 nan 8.230 nan 0.000 0.437 252 K N -0.854 119.541 120.400 -0.009 0.000 1.939 252 K HA -0.402 3.904 4.320 -0.023 0.000 0.165 252 K C 0.559 177.167 176.600 0.013 0.000 1.508 252 K CA 1.741 58.031 56.287 0.005 0.000 0.525 252 K CB -1.339 31.171 32.500 0.017 0.000 0.615 252 K HN 0.437 nan 8.250 nan 0.000 0.888 253 N N 2.087 120.802 118.700 0.026 0.000 3.254 253 N HA 0.027 4.754 4.740 -0.023 0.000 0.308 253 N C -0.888 174.650 175.510 0.046 0.000 1.281 253 N CA 0.034 53.102 53.050 0.031 0.000 1.212 253 N CB 0.101 38.606 38.487 0.031 0.000 1.478 253 N HN 0.156 nan 8.380 nan 0.000 0.548 254 R N 0.612 121.139 120.500 0.045 0.000 2.771 254 R HA 0.268 4.594 4.340 -0.023 0.000 0.274 254 R C -1.213 175.117 176.300 0.050 0.000 0.987 254 R CA -0.722 55.420 56.100 0.070 0.000 0.908 254 R CB 2.241 32.608 30.300 0.110 0.000 1.213 254 R HN 0.282 nan 8.270 nan 0.000 0.468 255 Q N 2.543 122.388 119.800 0.075 0.000 2.340 255 Q HA 0.433 4.759 4.340 -0.023 0.000 0.268 255 Q C -1.124 174.936 176.000 0.101 0.000 1.031 255 Q CA -0.620 55.219 55.803 0.061 0.000 0.804 255 Q CB 1.634 30.403 28.738 0.053 0.000 1.286 255 Q HN 0.546 nan 8.270 nan 0.000 0.448 256 I N 4.193 124.808 120.570 0.074 0.000 2.342 256 I HA 0.282 4.439 4.170 -0.023 0.000 0.291 256 I C -0.104 176.102 176.117 0.148 0.000 1.010 256 I CA -0.598 60.783 61.300 0.136 0.000 1.308 256 I CB 0.815 38.835 38.000 0.033 0.000 1.400 256 I HN 0.339 nan 8.210 nan 0.000 0.488 257 K N 5.209 125.727 120.400 0.196 0.000 2.123 257 K HA 0.742 5.049 4.320 -0.023 0.000 0.259 257 K C -0.603 176.088 176.600 0.152 0.000 0.960 257 K CA -0.607 55.753 56.287 0.123 0.000 0.872 257 K CB 2.196 34.743 32.500 0.078 0.000 1.079 257 K HN 0.648 nan 8.250 nan 0.000 0.440 258 A N 0.741 123.551 122.820 -0.016 0.000 2.337 258 A HA 0.358 4.664 4.320 -0.023 0.000 0.329 258 A C 0.807 178.172 177.584 -0.364 0.000 1.146 258 A CA -0.479 51.411 52.037 -0.244 0.000 0.800 258 A CB 0.756 19.433 19.000 -0.538 0.000 1.220 258 A HN 0.724 nan 8.150 nan 0.000 0.472 259 S N 0.697 116.103 115.700 -0.489 0.000 2.558 259 S HA 0.279 4.735 4.470 -0.023 0.000 0.217 259 S C 0.273 174.917 174.600 0.074 0.000 0.975 259 S CA 0.328 58.269 58.200 -0.433 0.000 0.912 259 S CB -0.720 61.811 63.200 -1.115 0.000 0.776 259 S HN 0.981 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.946 119.950 -0.006 0.000 2.286 260 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 260 F CA 0.000 58.002 58.000 0.003 0.000 1.383 260 F CB 0.000 38.905 39.000 -0.158 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574