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 1xeg_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 0.000 175.385 175.328 0.095 0.000 0.993 3 H CA 0.000 56.094 56.048 0.077 0.000 1.023 3 H CB 0.000 29.790 29.762 0.046 0.000 1.292 4 H N 1.473 120.530 119.070 -0.022 0.000 2.690 4 H HA 0.130 4.686 4.556 -0.001 0.000 0.365 4 H C 0.619 175.895 175.328 -0.086 0.000 1.142 4 H CA 0.614 56.647 56.048 -0.025 0.000 1.417 4 H CB 0.558 30.243 29.762 -0.129 0.000 1.446 4 H HN 0.504 nan 8.280 nan 0.000 0.599 5 W N 3.865 124.937 121.300 -0.380 0.000 2.148 5 W HA 0.452 5.111 4.660 -0.002 0.000 0.347 5 W C -0.387 176.024 176.519 -0.180 0.000 1.288 5 W CA -0.067 57.117 57.345 -0.269 0.000 1.252 5 W CB -0.247 28.903 29.460 -0.517 0.000 1.156 5 W HN 0.706 nan 8.180 nan 0.000 0.580 6 G N 1.166 110.030 108.800 0.107 0.000 2.694 6 G HA2 0.383 4.343 3.960 -0.001 0.000 0.246 6 G HA3 0.383 4.343 3.960 -0.001 0.000 0.246 6 G C -1.665 173.154 174.900 -0.135 0.000 1.205 6 G CA -0.644 44.350 45.100 -0.176 0.000 0.891 6 G HN 0.459 nan 8.290 nan 0.000 0.515 7 Y N 0.738 121.009 120.300 -0.047 0.000 2.626 7 Y HA 0.437 4.987 4.550 -0.000 0.000 0.248 7 Y C 1.604 177.426 175.900 -0.129 0.000 1.147 7 Y CA -0.275 57.801 58.100 -0.041 0.000 1.219 7 Y CB 0.966 39.404 38.460 -0.037 0.000 1.279 7 Y HN 0.643 nan 8.280 nan 0.000 0.541 8 G N 0.302 109.062 108.800 -0.068 0.000 2.616 8 G HA2 0.062 4.021 3.960 -0.001 0.000 0.268 8 G HA3 0.062 4.021 3.960 -0.001 0.000 0.268 8 G C 0.914 175.833 174.900 0.032 0.000 1.213 8 G CA -0.402 44.708 45.100 0.016 0.000 0.926 8 G HN 0.194 nan 8.290 nan 0.000 0.523 9 K N -0.605 119.882 120.400 0.145 0.000 2.283 9 K HA -0.129 4.190 4.320 -0.001 0.000 0.202 9 K C 1.843 178.589 176.600 0.243 0.000 1.048 9 K CA 1.420 57.800 56.287 0.155 0.000 0.948 9 K CB -0.093 32.491 32.500 0.140 0.000 0.742 9 K HN 0.779 nan 8.250 nan 0.000 0.458 10 H N -0.951 118.131 119.070 0.019 0.000 2.547 10 H HA 0.061 4.617 4.556 -0.001 0.000 0.272 10 H C 0.388 175.449 175.328 -0.445 0.000 0.971 10 H CA 0.766 56.723 56.048 -0.151 0.000 1.245 10 H CB 0.045 29.757 29.762 -0.084 0.000 1.440 10 H HN 0.260 nan 8.280 nan 0.000 0.540 11 N N 0.400 118.570 118.700 -0.882 0.000 2.240 11 N HA 0.166 4.905 4.740 -0.001 0.000 0.240 11 N C 0.757 176.272 175.510 0.008 0.000 1.277 11 N CA 0.153 52.912 53.050 -0.485 0.000 0.873 11 N CB 0.057 38.088 38.487 -0.760 0.000 1.222 11 N HN 0.273 nan 8.380 nan 0.000 0.507 12 G N 1.214 110.021 108.800 0.011 0.000 2.588 12 G HA2 0.283 4.242 3.960 -0.001 0.000 0.278 12 G HA3 0.283 4.242 3.960 -0.001 0.000 0.278 12 G C -1.432 173.048 174.900 -0.701 0.000 1.307 12 G CA -1.186 43.836 45.100 -0.131 0.000 1.016 12 G HN -0.079 nan 8.290 nan 0.000 0.503 13 P HA -0.160 nan 4.420 nan 0.000 0.218 13 P C 1.497 178.272 177.300 -0.875 0.000 1.152 13 P CA 1.262 63.264 63.100 -1.829 0.000 0.857 13 P CB 0.230 31.259 31.700 -1.119 0.000 0.787 14 E N -2.152 117.739 120.200 -0.516 0.000 2.478 14 E HA -0.123 4.226 4.350 -0.001 0.000 0.198 14 E C 1.509 177.970 176.600 -0.232 0.000 1.046 14 E CA 0.882 57.082 56.400 -0.334 0.000 0.870 14 E CB -0.590 28.899 29.700 -0.351 0.000 0.818 14 E HN 0.558 nan 8.360 nan 0.000 0.527 15 H N -2.015 117.023 119.070 -0.053 0.000 2.729 15 H HA 0.025 4.580 4.556 -0.001 0.000 0.263 15 H C 1.300 176.737 175.328 0.183 0.000 0.961 15 H CA -0.043 56.053 56.048 0.080 0.000 1.217 15 H CB 0.127 29.953 29.762 0.107 0.000 1.447 15 H HN 0.189 nan 8.280 nan 0.000 0.496 16 W N 2.079 123.467 121.300 0.146 0.000 2.325 16 W HA -0.184 4.475 4.660 -0.001 0.000 0.299 16 W C 2.449 179.049 176.519 0.134 0.000 1.215 16 W CA 1.514 58.934 57.345 0.126 0.000 1.244 16 W CB -1.372 28.092 29.460 0.007 0.000 1.140 16 W HN 0.582 nan 8.180 nan 0.000 0.523 17 H N -0.690 118.543 119.070 0.271 0.000 2.489 17 H HA -0.043 4.512 4.556 -0.001 0.000 0.295 17 H C 1.801 177.186 175.328 0.094 0.000 1.082 17 H CA 1.904 58.047 56.048 0.158 0.000 1.295 17 H CB -0.647 29.160 29.762 0.076 0.000 1.380 17 H HN 0.050 nan 8.280 nan 0.000 0.548 18 K N -0.071 120.020 120.400 -0.516 0.000 2.148 18 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 18 K C 0.929 177.391 176.600 -0.230 0.000 1.050 18 K CA 1.379 57.435 56.287 -0.386 0.000 0.942 18 K CB 0.238 32.530 32.500 -0.347 0.000 0.724 18 K HN 0.470 nan 8.250 nan 0.000 0.446 19 D N -1.021 119.232 120.400 -0.246 0.000 2.423 19 D HA 0.060 4.699 4.640 -0.001 0.000 0.212 19 D C -0.391 175.359 176.300 -0.915 0.000 1.060 19 D CA 0.525 54.185 54.000 -0.566 0.000 0.872 19 D CB 0.587 40.974 40.800 -0.688 0.000 1.012 19 D HN 0.025 nan 8.370 nan 0.000 0.503 20 F N 0.185 120.106 119.950 -0.048 0.000 2.809 20 F HA 0.310 4.836 4.527 -0.001 0.000 0.369 20 F C -1.940 173.870 175.800 0.016 0.000 1.225 20 F CA -1.910 56.062 58.000 -0.046 0.000 1.201 20 F CB 1.860 40.791 39.000 -0.114 0.000 1.527 20 F HN -0.269 nan 8.300 nan 0.000 0.565 21 P HA -0.221 nan 4.420 nan 0.000 0.218 21 P C 1.993 179.367 177.300 0.123 0.000 1.146 21 P CA 1.342 64.511 63.100 0.115 0.000 0.820 21 P CB 0.367 32.102 31.700 0.057 0.000 0.778 22 I N -1.294 119.349 120.570 0.122 0.000 2.916 22 I HA -0.192 3.978 4.170 -0.001 0.000 0.267 22 I C 1.735 177.913 176.117 0.103 0.000 1.263 22 I CA 0.559 61.916 61.300 0.095 0.000 1.471 22 I CB -0.156 37.891 38.000 0.079 0.000 1.089 22 I HN -0.087 nan 8.210 nan 0.000 0.468 23 A N 0.477 123.386 122.820 0.149 0.000 2.076 23 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 23 A C 1.963 179.603 177.584 0.094 0.000 1.160 23 A CA 1.330 53.459 52.037 0.154 0.000 0.653 23 A CB -0.288 18.864 19.000 0.253 0.000 0.801 23 A HN 0.458 nan 8.150 nan 0.000 0.455 24 K N -0.094 120.351 120.400 0.075 0.000 2.498 24 K HA 0.235 4.554 4.320 -0.001 0.000 0.207 24 K C 0.910 177.527 176.600 0.028 0.000 1.033 24 K CA 0.066 56.367 56.287 0.024 0.000 1.138 24 K CB 0.561 33.057 32.500 -0.008 0.000 0.860 24 K HN 0.393 nan 8.250 nan 0.000 0.490 25 G N 0.912 109.740 108.800 0.045 0.000 2.570 25 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.276 25 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.276 25 G C 0.541 175.465 174.900 0.040 0.000 1.346 25 G CA -0.318 44.808 45.100 0.043 0.000 1.034 25 G HN 0.107 nan 8.290 nan 0.000 0.512 26 E N -0.566 119.660 120.200 0.044 0.000 2.442 26 E HA 0.038 4.387 4.350 -0.001 0.000 0.195 26 E C 1.154 177.796 176.600 0.069 0.000 1.030 26 E CA 0.322 56.749 56.400 0.047 0.000 0.869 26 E CB 0.554 30.278 29.700 0.041 0.000 0.857 26 E HN 0.388 nan 8.360 nan 0.000 0.505 27 R N 1.084 121.635 120.500 0.085 0.000 2.772 27 R HA 0.178 4.517 4.340 -0.001 0.000 0.358 27 R C -0.194 176.196 176.300 0.151 0.000 1.143 27 R CA -0.192 55.985 56.100 0.128 0.000 1.153 27 R CB 0.762 31.134 30.300 0.121 0.000 1.329 27 R HN -0.054 nan 8.270 nan 0.000 0.615 28 Q N 0.473 120.347 119.800 0.123 0.000 2.260 28 Q HA 0.376 4.716 4.340 -0.001 0.000 0.242 28 Q C -0.187 175.891 176.000 0.130 0.000 0.932 28 Q CA 0.157 56.029 55.803 0.116 0.000 0.891 28 Q CB 2.110 30.891 28.738 0.071 0.000 1.222 28 Q HN 0.087 nan 8.270 nan 0.000 0.453 29 S N 2.087 117.852 115.700 0.108 0.000 2.599 29 S HA 0.651 5.121 4.470 -0.001 0.000 0.294 29 S C -2.355 172.190 174.600 -0.092 0.000 1.094 29 S CA -1.116 57.079 58.200 -0.008 0.000 0.931 29 S CB 2.147 65.325 63.200 -0.036 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.495 nan 4.420 nan 0.000 0.289 30 P C -0.946 176.138 177.300 -0.361 0.000 1.299 30 P CA -0.408 62.295 63.100 -0.662 0.000 0.766 30 P CB 0.569 31.706 31.700 -0.938 0.000 1.226 31 V N -4.394 115.295 119.914 -0.375 0.000 3.159 31 V HA 0.562 4.681 4.120 -0.001 0.000 0.308 31 V C -0.953 175.042 176.094 -0.165 0.000 1.190 31 V CA -1.079 61.072 62.300 -0.248 0.000 1.037 31 V CB 1.510 33.095 31.823 -0.396 0.000 1.060 31 V HN 0.443 nan 8.190 nan 0.000 0.437 32 D N 1.558 121.869 120.400 -0.148 0.000 2.256 32 D HA 0.406 5.045 4.640 -0.001 0.000 0.250 32 D C -0.352 175.840 176.300 -0.181 0.000 1.093 32 D CA -0.409 53.518 54.000 -0.121 0.000 0.882 32 D CB 1.044 41.786 40.800 -0.098 0.000 1.185 32 D HN 0.555 nan 8.370 nan 0.000 0.437 33 I N 3.935 124.373 120.570 -0.220 0.000 2.287 33 I HA 0.123 4.292 4.170 -0.001 0.000 0.290 33 I C 0.182 176.141 176.117 -0.263 0.000 1.069 33 I CA -0.367 60.718 61.300 -0.358 0.000 1.237 33 I CB 0.407 37.977 38.000 -0.716 0.000 1.418 33 I HN 0.466 nan 8.210 nan 0.000 0.481 34 D N 5.416 125.715 120.400 -0.168 0.000 2.365 34 D HA 0.036 4.675 4.640 -0.001 0.000 0.237 34 D C 1.445 177.727 176.300 -0.029 0.000 1.190 34 D CA -0.031 53.925 54.000 -0.073 0.000 0.867 34 D CB 1.335 42.112 40.800 -0.038 0.000 1.050 34 D HN 0.639 nan 8.370 nan 0.000 0.491 35 T N 1.473 116.045 114.554 0.030 0.000 2.929 35 T HA -0.249 4.100 4.350 -0.001 0.000 0.271 35 T C 1.682 176.474 174.700 0.153 0.000 1.085 35 T CA 1.194 63.376 62.100 0.138 0.000 1.125 35 T CB -0.260 68.742 68.868 0.224 0.000 0.874 35 T HN 0.478 nan 8.240 nan 0.000 0.494 36 H N 1.870 120.958 119.070 0.029 0.000 2.436 36 H HA 0.074 4.630 4.556 -0.001 0.000 0.294 36 H C 2.302 177.640 175.328 0.016 0.000 1.048 36 H CA 1.835 57.897 56.048 0.023 0.000 1.353 36 H CB -0.317 29.452 29.762 0.012 0.000 1.414 36 H HN 0.582 nan 8.280 nan 0.000 0.536 37 T N -2.525 111.991 114.554 -0.062 0.000 3.065 37 T HA 0.395 4.744 4.350 -0.001 0.000 0.252 37 T C 1.064 175.724 174.700 -0.067 0.000 1.099 37 T CA 0.117 62.147 62.100 -0.118 0.000 1.063 37 T CB -0.314 68.516 68.868 -0.063 0.000 0.948 37 T HN 0.411 nan 8.240 nan 0.000 0.506 38 A N 1.423 124.231 122.820 -0.020 0.000 2.425 38 A HA 0.487 4.806 4.320 -0.001 0.000 0.242 38 A C 0.237 177.832 177.584 0.019 0.000 1.077 38 A CA -0.443 51.610 52.037 0.026 0.000 0.781 38 A CB 0.193 19.260 19.000 0.111 0.000 1.020 38 A HN 0.496 nan 8.150 nan 0.000 0.494 39 K N 1.468 121.887 120.400 0.031 0.000 2.307 39 K HA 0.323 4.642 4.320 -0.001 0.000 0.263 39 K C -1.365 175.249 176.600 0.024 0.000 0.973 39 K CA -0.542 55.756 56.287 0.018 0.000 0.846 39 K CB 0.728 33.228 32.500 0.001 0.000 1.100 39 K HN 0.670 nan 8.250 nan 0.000 0.438 40 Y N 3.814 124.053 120.300 -0.102 0.000 2.496 40 Y HA 0.088 4.638 4.550 0.000 0.000 0.334 40 Y C -0.633 175.215 175.900 -0.087 0.000 1.080 40 Y CA -0.068 57.948 58.100 -0.141 0.000 1.355 40 Y CB 0.605 38.986 38.460 -0.131 0.000 1.193 40 Y HN 0.543 nan 8.280 nan 0.000 0.523 41 D N 9.357 129.409 120.400 -0.581 0.000 2.461 41 D HA 0.255 4.894 4.640 -0.001 0.000 0.240 41 D C -2.031 173.832 176.300 -0.727 0.000 1.094 41 D CA -2.384 51.300 54.000 -0.527 0.000 0.868 41 D CB 1.715 42.380 40.800 -0.225 0.000 1.062 41 D HN 0.395 nan 8.370 nan 0.000 0.530 42 P HA -0.120 nan 4.420 nan 0.000 0.225 42 P C 0.986 178.156 177.300 -0.216 0.000 1.148 42 P CA 0.588 63.374 63.100 -0.523 0.000 0.779 42 P CB 0.245 31.756 31.700 -0.314 0.000 0.780 43 S N -1.114 114.474 115.700 -0.185 0.000 2.527 43 S HA 0.039 4.509 4.470 -0.001 0.000 0.222 43 S C 0.989 175.559 174.600 -0.050 0.000 0.985 43 S CA -0.242 57.905 58.200 -0.088 0.000 0.921 43 S CB -1.078 62.081 63.200 -0.069 0.000 0.772 43 S HN 0.056 nan 8.310 nan 0.000 0.529 44 L N 2.749 123.932 121.223 -0.067 0.000 2.477 44 L HA 0.204 4.544 4.340 -0.001 0.000 0.272 44 L C 0.410 177.317 176.870 0.061 0.000 1.157 44 L CA -0.104 54.749 54.840 0.021 0.000 0.889 44 L CB 0.422 42.482 42.059 0.003 0.000 1.158 44 L HN 0.207 nan 8.230 nan 0.000 0.473 45 K N 4.535 124.993 120.400 0.096 0.000 2.138 45 K HA 0.341 4.661 4.320 -0.001 0.000 0.251 45 K C -2.267 174.424 176.600 0.151 0.000 1.015 45 K CA -1.701 54.636 56.287 0.084 0.000 0.917 45 K CB 0.128 32.655 32.500 0.045 0.000 1.021 45 K HN 0.272 nan 8.250 nan 0.000 0.485 46 P HA -0.023 nan 4.420 nan 0.000 0.269 46 P C -0.790 176.549 177.300 0.065 0.000 1.209 46 P CA -0.376 62.795 63.100 0.120 0.000 0.776 46 P CB 0.401 32.131 31.700 0.050 0.000 0.876 47 L N 2.269 123.519 121.223 0.046 0.000 2.417 47 L HA 0.345 4.685 4.340 -0.001 0.000 0.268 47 L C 0.201 176.997 176.870 -0.124 0.000 1.158 47 L CA 0.558 55.319 54.840 -0.132 0.000 0.819 47 L CB 0.595 42.516 42.059 -0.230 0.000 1.112 47 L HN 0.240 nan 8.230 nan 0.000 0.458 48 S N 3.944 119.544 115.700 -0.166 0.000 2.667 48 S HA 0.598 5.067 4.470 -0.001 0.000 0.304 48 S C -1.139 173.324 174.600 -0.229 0.000 1.135 48 S CA -0.670 57.435 58.200 -0.159 0.000 1.125 48 S CB 0.379 63.508 63.200 -0.118 0.000 0.996 48 S HN 0.400 nan 8.310 nan 0.000 0.474 49 V N 4.958 124.704 119.914 -0.280 0.000 2.334 49 V HA 0.472 4.591 4.120 -0.001 0.000 0.281 49 V C -0.107 175.727 176.094 -0.434 0.000 1.016 49 V CA -0.609 61.414 62.300 -0.461 0.000 0.832 49 V CB 1.351 32.826 31.823 -0.580 0.000 0.999 49 V HN 0.839 nan 8.190 nan 0.000 0.439 50 S N 4.901 120.394 115.700 -0.344 0.000 2.528 50 S HA 0.465 4.934 4.470 -0.001 0.000 0.303 50 S C -0.267 174.350 174.600 0.029 0.000 1.123 50 S CA -0.377 57.732 58.200 -0.152 0.000 1.138 50 S CB 0.222 63.382 63.200 -0.068 0.000 0.984 50 S HN 0.651 nan 8.310 nan 0.000 0.474 51 Y N 0.761 121.046 120.300 -0.026 0.000 2.507 51 Y HA 0.168 4.717 4.550 -0.002 0.000 0.254 51 Y C 1.757 177.658 175.900 0.002 0.000 1.171 51 Y CA -1.372 56.718 58.100 -0.017 0.000 1.238 51 Y CB -0.377 38.067 38.460 -0.026 0.000 1.148 51 Y HN 0.470 nan 8.280 nan 0.000 0.525 52 D N 0.922 121.404 120.400 0.137 0.000 2.133 52 D HA -0.218 4.421 4.640 -0.001 0.000 0.192 52 D C 0.900 177.249 176.300 0.082 0.000 1.001 52 D CA 1.814 55.863 54.000 0.081 0.000 0.844 52 D CB 0.237 41.062 40.800 0.043 0.000 0.944 52 D HN 0.397 nan 8.370 nan 0.000 0.447 53 Q N -0.532 119.323 119.800 0.091 0.000 2.175 53 Q HA 0.448 4.788 4.340 -0.001 0.000 0.225 53 Q C -0.250 175.820 176.000 0.117 0.000 0.837 53 Q CA -0.388 55.466 55.803 0.086 0.000 1.032 53 Q CB 1.221 29.998 28.738 0.065 0.000 1.137 53 Q HN 0.196 nan 8.270 nan 0.000 0.483 54 A N 1.005 123.912 122.820 0.146 0.000 2.498 54 A HA 0.234 4.553 4.320 -0.001 0.000 0.239 54 A C 0.129 177.890 177.584 0.294 0.000 1.068 54 A CA 0.437 52.594 52.037 0.200 0.000 0.766 54 A CB 0.353 19.411 19.000 0.096 0.000 1.003 54 A HN 0.117 nan 8.150 nan 0.000 0.497 55 T N 2.569 117.339 114.554 0.361 0.000 2.893 55 T HA 0.431 4.781 4.350 -0.001 0.000 0.324 55 T C 0.319 175.089 174.700 0.117 0.000 1.082 55 T CA -0.057 62.172 62.100 0.216 0.000 0.983 55 T CB 0.405 69.353 68.868 0.133 0.000 1.005 55 T HN 0.930 nan 8.240 nan 0.000 0.475 56 S N 3.469 119.087 115.700 -0.137 0.000 2.576 56 S HA 0.493 4.962 4.470 -0.001 0.000 0.276 56 S C 0.823 175.267 174.600 -0.260 0.000 1.339 56 S CA -0.734 57.088 58.200 -0.629 0.000 1.039 56 S CB 0.802 63.706 63.200 -0.493 0.000 0.902 56 S HN 0.582 nan 8.310 nan 0.000 0.516 57 L N 0.857 121.931 121.223 -0.249 0.000 2.614 57 L HA 0.492 4.832 4.340 -0.001 0.000 0.185 57 L C 1.215 178.059 176.870 -0.043 0.000 1.098 57 L CA -0.087 54.694 54.840 -0.099 0.000 0.852 57 L CB 0.095 42.114 42.059 -0.067 0.000 1.213 57 L HN 0.577 nan 8.230 nan 0.000 0.491 58 R N -0.539 119.926 120.500 -0.060 0.000 2.752 58 R HA 0.591 4.930 4.340 -0.001 0.000 0.271 58 R C -1.702 174.530 176.300 -0.114 0.000 1.026 58 R CA -0.653 55.432 56.100 -0.025 0.000 0.901 58 R CB 3.145 33.420 30.300 -0.040 0.000 1.243 58 R HN -0.044 nan 8.270 nan 0.000 0.463 59 I N 2.796 123.265 120.570 -0.169 0.000 2.498 59 I HA 0.484 4.654 4.170 -0.001 0.000 0.290 59 I C -1.773 174.230 176.117 -0.189 0.000 1.032 59 I CA -1.026 60.083 61.300 -0.319 0.000 1.073 59 I CB 1.452 39.027 38.000 -0.709 0.000 1.251 59 I HN 0.502 nan 8.210 nan 0.000 0.426 60 L N 5.263 126.415 121.223 -0.118 0.000 2.424 60 L HA 0.639 4.979 4.340 -0.001 0.000 0.258 60 L C -1.033 175.841 176.870 0.006 0.000 0.995 60 L CA -0.684 54.119 54.840 -0.062 0.000 0.821 60 L CB 1.342 43.372 42.059 -0.048 0.000 1.383 60 L HN 0.478 nan 8.230 nan 0.000 0.410 61 N N 1.597 120.299 118.700 0.003 0.000 2.462 61 N HA 0.192 4.932 4.740 -0.001 0.000 0.242 61 N C -0.227 175.296 175.510 0.021 0.000 1.010 61 N CA -0.255 52.824 53.050 0.048 0.000 0.939 61 N CB 0.815 39.312 38.487 0.016 0.000 1.127 61 N HN 0.887 nan 8.380 nan 0.000 0.509 62 N N 2.990 121.715 118.700 0.042 0.000 2.322 62 N HA 0.149 4.888 4.740 -0.001 0.000 0.194 62 N C 1.038 176.481 175.510 -0.112 0.000 1.126 62 N CA 0.356 53.411 53.050 0.010 0.000 0.845 62 N CB 0.089 38.627 38.487 0.085 0.000 0.976 62 N HN 0.641 nan 8.380 nan 0.000 0.475 63 G N -0.613 108.123 108.800 -0.106 0.000 2.195 63 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.246 63 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.246 63 G C 0.541 175.297 174.900 -0.239 0.000 0.984 63 G CA 0.574 45.539 45.100 -0.225 0.000 0.633 63 G HN 0.618 nan 8.290 nan 0.000 0.525 64 H N -0.495 118.698 119.070 0.204 0.000 3.067 64 H HA 0.682 5.237 4.556 -0.001 0.000 0.241 64 H C 1.113 176.595 175.328 0.257 0.000 0.961 64 H CA 0.968 57.217 56.048 0.335 0.000 1.123 64 H CB 0.977 30.891 29.762 0.253 0.000 1.448 64 H HN 1.068 nan 8.280 nan 0.000 0.457 65 A N 0.445 123.412 122.820 0.244 0.000 2.457 65 A HA 0.477 4.796 4.320 -0.001 0.000 0.305 65 A C -1.875 175.836 177.584 0.212 0.000 1.110 65 A CA -0.769 51.360 52.037 0.153 0.000 0.616 65 A CB 0.246 19.238 19.000 -0.014 0.000 1.371 65 A HN 0.179 nan 8.150 nan 0.000 0.525 66 F N 0.235 120.291 119.950 0.178 0.000 2.482 66 F HA 0.768 5.294 4.527 -0.002 0.000 0.331 66 F C -0.541 175.272 175.800 0.021 0.000 1.115 66 F CA -0.906 57.110 58.000 0.028 0.000 0.955 66 F CB 1.149 40.098 39.000 -0.086 0.000 1.136 66 F HN 0.493 nan 8.300 nan 0.000 0.452 67 N N 2.137 120.894 118.700 0.095 0.000 2.362 67 N HA 0.602 5.342 4.740 -0.001 0.000 0.298 67 N C -1.657 173.745 175.510 -0.180 0.000 1.048 67 N CA -1.064 51.963 53.050 -0.039 0.000 0.858 67 N CB 2.717 41.183 38.487 -0.036 0.000 1.218 67 N HN 0.438 nan 8.380 nan 0.000 0.488 68 V N 2.158 121.804 119.914 -0.446 0.000 2.347 68 V HA 0.194 4.313 4.120 -0.001 0.000 0.280 68 V C -0.082 175.804 176.094 -0.346 0.000 1.021 68 V CA -0.494 61.454 62.300 -0.586 0.000 0.847 68 V CB 0.951 32.092 31.823 -1.138 0.000 0.990 68 V HN 0.656 nan 8.190 nan 0.000 0.444 69 E N 3.968 124.028 120.200 -0.234 0.000 2.242 69 E HA 0.608 4.957 4.350 -0.001 0.000 0.275 69 E C -1.342 175.163 176.600 -0.157 0.000 1.002 69 E CA -0.368 55.989 56.400 -0.070 0.000 0.841 69 E CB 1.770 31.434 29.700 -0.060 0.000 1.109 69 E HN 0.470 nan 8.360 nan 0.000 0.394 70 F N 0.288 120.233 119.950 -0.007 0.000 2.598 70 F HA 0.181 4.707 4.527 -0.002 0.000 0.327 70 F C 0.302 176.133 175.800 0.052 0.000 1.057 70 F CA -1.037 56.984 58.000 0.035 0.000 0.957 70 F CB 1.132 40.152 39.000 0.033 0.000 1.278 70 F HN 0.262 nan 8.300 nan 0.000 0.484 71 D N 1.550 122.101 120.400 0.252 0.000 2.365 71 D HA 0.082 4.722 4.640 -0.001 0.000 0.237 71 D C -0.124 176.303 176.300 0.212 0.000 1.190 71 D CA -0.071 54.038 54.000 0.181 0.000 0.867 71 D CB 0.494 41.372 40.800 0.130 0.000 1.050 71 D HN 0.564 nan 8.370 nan 0.000 0.491 72 D N 1.187 121.731 120.400 0.239 0.000 2.427 72 D HA -0.073 4.566 4.640 -0.001 0.000 0.224 72 D C 1.106 177.581 176.300 0.292 0.000 1.157 72 D CA -0.172 53.995 54.000 0.279 0.000 0.828 72 D CB -0.091 40.992 40.800 0.471 0.000 0.974 72 D HN 0.202 nan 8.370 nan 0.000 0.498 73 S N -1.501 114.324 115.700 0.209 0.000 2.470 73 S HA -0.034 4.435 4.470 -0.001 0.000 0.225 73 S C 0.952 175.635 174.600 0.139 0.000 1.006 73 S CA 0.148 58.457 58.200 0.181 0.000 0.934 73 S CB -0.005 63.272 63.200 0.128 0.000 0.778 73 S HN 0.188 nan 8.310 nan 0.000 0.517 74 Q N 1.716 121.583 119.800 0.111 0.000 2.359 74 Q HA 0.381 4.721 4.340 -0.001 0.000 0.275 74 Q C -1.462 174.566 176.000 0.047 0.000 1.082 74 Q CA -0.521 55.326 55.803 0.074 0.000 0.849 74 Q CB 1.499 30.276 28.738 0.065 0.000 1.377 74 Q HN 0.356 nan 8.270 nan 0.000 0.452 75 D N 0.815 121.228 120.400 0.022 0.000 2.941 75 D HA 0.033 4.672 4.640 -0.001 0.000 0.236 75 D C -0.072 176.234 176.300 0.010 0.000 1.147 75 D CA 0.248 54.243 54.000 -0.007 0.000 0.975 75 D CB 0.077 40.867 40.800 -0.016 0.000 1.162 75 D HN 0.342 nan 8.370 nan 0.000 0.444 76 K N 0.596 121.015 120.400 0.032 0.000 2.118 76 K HA 0.251 4.571 4.320 -0.001 0.000 0.204 76 K C 0.863 177.503 176.600 0.066 0.000 1.049 76 K CA 0.114 56.434 56.287 0.056 0.000 1.016 76 K CB -0.220 32.330 32.500 0.085 0.000 1.204 76 K HN 0.223 nan 8.250 nan 0.000 0.456 77 A N 2.252 125.123 122.820 0.086 0.000 2.444 77 A HA 0.337 4.657 4.320 -0.001 0.000 0.273 77 A C -0.145 177.527 177.584 0.147 0.000 1.136 77 A CA -0.337 51.798 52.037 0.163 0.000 0.799 77 A CB -0.525 18.500 19.000 0.043 0.000 1.081 77 A HN 0.296 nan 8.150 nan 0.000 0.509 78 V N 1.312 121.308 119.914 0.136 0.000 2.925 78 V HA 0.812 4.931 4.120 -0.001 0.000 0.311 78 V C -0.842 175.236 176.094 -0.027 0.000 1.104 78 V CA -1.073 61.258 62.300 0.051 0.000 0.954 78 V CB 1.563 33.367 31.823 -0.031 0.000 1.022 78 V HN 0.869 nan 8.190 nan 0.000 0.427 79 L N 4.307 125.467 121.223 -0.105 0.000 2.322 79 L HA 0.924 5.263 4.340 -0.001 0.000 0.281 79 L C -0.251 176.521 176.870 -0.164 0.000 1.014 79 L CA 0.117 54.780 54.840 -0.294 0.000 0.815 79 L CB 1.254 42.870 42.059 -0.738 0.000 1.247 79 L HN 1.116 nan 8.230 nan 0.000 0.421 80 K N 2.986 123.285 120.400 -0.168 0.000 2.499 80 K HA 0.914 5.234 4.320 -0.001 0.000 0.284 80 K C -0.063 176.462 176.600 -0.126 0.000 1.039 80 K CA -0.590 55.641 56.287 -0.093 0.000 0.873 80 K CB 0.497 32.962 32.500 -0.058 0.000 1.545 80 K HN 1.018 nan 8.250 nan 0.000 0.402 81 G N -0.527 108.225 108.800 -0.081 0.000 2.598 81 G HA2 0.152 4.111 3.960 -0.001 0.000 0.244 81 G HA3 0.152 4.111 3.960 -0.001 0.000 0.244 81 G C 0.653 175.490 174.900 -0.104 0.000 1.302 81 G CA 0.626 45.681 45.100 -0.075 0.000 0.903 81 G HN 1.913 nan 8.290 nan 0.000 0.575 82 G N -0.748 108.006 108.800 -0.076 0.000 2.611 82 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.301 82 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.301 82 G C -0.341 174.560 174.900 0.003 0.000 1.233 82 G CA 1.779 46.828 45.100 -0.084 0.000 0.993 82 G HN 1.598 nan 8.290 nan 0.000 0.553 83 P HA 0.271 nan 4.420 nan 0.000 0.255 83 P C 0.733 178.027 177.300 -0.010 0.000 1.248 83 P CA 0.140 63.257 63.100 0.028 0.000 0.807 83 P CB 0.050 31.795 31.700 0.075 0.000 1.150 84 L N 1.712 122.905 121.223 -0.050 0.000 2.395 84 L HA 0.201 4.541 4.340 -0.001 0.000 0.269 84 L C 1.376 178.267 176.870 0.035 0.000 1.133 84 L CA -0.165 54.675 54.840 0.001 0.000 0.812 84 L CB 0.499 42.552 42.059 -0.011 0.000 1.125 84 L HN -0.087 nan 8.230 nan 0.000 0.452 85 D N 0.177 120.616 120.400 0.066 0.000 2.462 85 D HA 0.229 4.868 4.640 -0.001 0.000 0.221 85 D C 0.234 176.535 176.300 0.002 0.000 1.173 85 D CA -0.063 53.953 54.000 0.026 0.000 0.831 85 D CB 0.871 41.682 40.800 0.020 0.000 1.001 85 D HN 0.553 nan 8.370 nan 0.000 0.499 86 G N -1.067 107.754 108.800 0.035 0.000 2.788 86 G HA2 0.517 4.477 3.960 -0.001 0.000 0.293 86 G HA3 0.517 4.477 3.960 -0.001 0.000 0.293 86 G C -1.297 173.563 174.900 -0.066 0.000 1.392 86 G CA -0.605 44.437 45.100 -0.096 0.000 0.810 86 G HN -0.016 nan 8.290 nan 0.000 0.508 87 T N 0.418 114.833 114.554 -0.232 0.000 2.823 87 T HA 0.603 4.953 4.350 -0.001 0.000 0.279 87 T C -1.525 172.990 174.700 -0.308 0.000 0.998 87 T CA 0.056 62.068 62.100 -0.146 0.000 0.994 87 T CB 0.901 69.679 68.868 -0.150 0.000 0.960 87 T HN 0.293 nan 8.240 nan 0.000 0.448 88 Y N 1.385 121.562 120.300 -0.206 0.000 2.376 88 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 88 Y C 0.693 176.446 175.900 -0.244 0.000 0.965 88 Y CA -1.234 56.730 58.100 -0.227 0.000 1.078 88 Y CB 1.328 39.709 38.460 -0.132 0.000 1.193 88 Y HN 0.341 nan 8.280 nan 0.000 0.452 89 R N 2.299 122.567 120.500 -0.388 0.000 2.349 89 R HA 0.394 4.734 4.340 -0.001 0.000 0.299 89 R C -0.934 175.264 176.300 -0.171 0.000 1.027 89 R CA -1.106 54.766 56.100 -0.380 0.000 0.958 89 R CB 1.223 31.068 30.300 -0.758 0.000 1.047 89 R HN 0.552 nan 8.270 nan 0.000 0.468 90 L N 4.502 125.709 121.223 -0.026 0.000 2.410 90 L HA 0.020 4.360 4.340 -0.001 0.000 0.273 90 L C 0.615 177.424 176.870 -0.103 0.000 1.144 90 L CA 0.641 55.338 54.840 -0.237 0.000 0.863 90 L CB 0.522 42.327 42.059 -0.424 0.000 1.140 90 L HN 0.717 nan 8.230 nan 0.000 0.463 91 I N 2.671 123.230 120.570 -0.018 0.000 3.883 91 I HA 0.180 4.349 4.170 -0.001 0.000 0.305 91 I C -0.229 175.961 176.117 0.122 0.000 1.247 91 I CA 0.560 61.949 61.300 0.148 0.000 1.350 91 I CB 0.164 38.311 38.000 0.244 0.000 1.194 91 I HN 0.960 nan 8.210 nan 0.000 0.441 92 Q N 0.756 120.580 119.800 0.040 0.000 2.829 92 Q HA 0.392 4.732 4.340 -0.001 0.000 0.296 92 Q C -1.354 174.715 176.000 0.115 0.000 0.893 92 Q CA -0.785 55.092 55.803 0.122 0.000 0.772 92 Q CB 1.195 29.954 28.738 0.035 0.000 1.489 92 Q HN 0.083 nan 8.270 nan 0.000 0.420 93 F N -1.316 118.704 119.950 0.117 0.000 2.626 93 F HA 0.942 5.469 4.527 0.000 0.000 0.311 93 F C -0.957 174.819 175.800 -0.040 0.000 1.088 93 F CA -0.567 57.402 58.000 -0.052 0.000 0.949 93 F CB 1.903 40.832 39.000 -0.119 0.000 1.322 93 F HN 0.913 nan 8.300 nan 0.000 0.461 94 H N -0.775 118.355 119.070 0.100 0.000 2.918 94 H HA 0.644 5.200 4.556 -0.001 0.000 0.303 94 H C -2.272 172.848 175.328 -0.348 0.000 1.380 94 H CA -1.120 54.844 56.048 -0.139 0.000 1.134 94 H CB 1.720 31.397 29.762 -0.141 0.000 1.842 94 H HN 0.661 nan 8.280 nan 0.000 0.533 95 F N -0.375 119.458 119.950 -0.196 0.000 2.640 95 F HA 0.519 5.044 4.527 -0.002 0.000 0.324 95 F C 0.045 175.797 175.800 -0.081 0.000 1.077 95 F CA -0.656 57.326 58.000 -0.030 0.000 0.965 95 F CB 1.852 40.971 39.000 0.199 0.000 1.351 95 F HN 0.422 nan 8.300 nan 0.000 0.487 96 H N -0.106 119.281 119.070 0.529 0.000 2.667 96 H HA 0.359 4.914 4.556 -0.002 0.000 0.353 96 H C -1.559 174.059 175.328 0.483 0.000 1.072 96 H CA -0.926 55.279 56.048 0.262 0.000 1.214 96 H CB 2.102 31.995 29.762 0.217 0.000 1.600 96 H HN 0.801 nan 8.280 nan 0.000 0.527 97 W N 1.605 123.146 121.300 0.402 0.000 3.018 97 W HA 0.704 5.362 4.660 -0.002 0.000 0.352 97 W C -0.692 176.028 176.519 0.334 0.000 1.230 97 W CA -1.291 56.249 57.345 0.325 0.000 1.162 97 W CB 0.496 30.180 29.460 0.375 0.000 1.483 97 W HN 0.691 nan 8.180 nan 0.000 0.584 98 G N -0.300 108.764 108.800 0.441 0.000 2.753 98 G HA2 0.431 4.391 3.960 -0.001 0.000 0.285 98 G HA3 0.431 4.391 3.960 -0.001 0.000 0.285 98 G C 0.048 175.176 174.900 0.381 0.000 1.344 98 G CA -0.445 44.886 45.100 0.385 0.000 1.050 98 G HN 0.940 nan 8.290 nan 0.000 0.532 99 S N -1.295 114.589 115.700 0.307 0.000 2.575 99 S HA 0.331 4.801 4.470 -0.001 0.000 0.215 99 S C 0.517 175.224 174.600 0.178 0.000 0.966 99 S CA 0.215 58.559 58.200 0.241 0.000 0.911 99 S CB -1.024 62.302 63.200 0.211 0.000 0.780 99 S HN 1.054 nan 8.310 nan 0.000 0.514 100 L N -3.751 117.569 121.223 0.163 0.000 2.710 100 L HA 0.605 4.945 4.340 -0.001 0.000 0.260 100 L C -0.775 176.144 176.870 0.081 0.000 0.993 100 L CA -0.998 53.904 54.840 0.103 0.000 0.877 100 L CB 0.485 42.593 42.059 0.082 0.000 1.461 100 L HN -0.306 nan 8.230 nan 0.000 0.413 101 D N 1.493 121.921 120.400 0.046 0.000 2.221 101 D HA -0.078 4.561 4.640 -0.001 0.000 0.204 101 D C 1.913 178.214 176.300 0.003 0.000 0.982 101 D CA 1.918 55.933 54.000 0.025 0.000 0.857 101 D CB -0.004 40.800 40.800 0.006 0.000 0.934 101 D HN 0.900 nan 8.370 nan 0.000 0.475 102 G N -0.115 108.683 108.800 -0.005 0.000 2.559 102 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.216 102 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.216 102 G C 0.566 175.416 174.900 -0.083 0.000 1.126 102 G CA 0.410 45.484 45.100 -0.043 0.000 0.778 102 G HN 0.419 nan 8.290 nan 0.000 0.543 103 Q N -3.691 116.065 119.800 -0.074 0.000 2.534 103 Q HA 0.602 4.942 4.340 -0.001 0.000 0.290 103 Q C 0.055 175.911 176.000 -0.239 0.000 0.991 103 Q CA -0.535 55.134 55.803 -0.223 0.000 0.783 103 Q CB 1.566 30.197 28.738 -0.179 0.000 1.470 103 Q HN 0.330 nan 8.270 nan 0.000 0.406 104 G N 0.458 108.880 108.800 -0.631 0.000 3.382 104 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.214 104 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.214 104 G C 0.050 174.779 174.900 -0.284 0.000 1.025 104 G CA 0.108 44.967 45.100 -0.402 0.000 0.869 104 G HN 1.062 nan 8.290 nan 0.000 0.458 105 S N 0.445 116.040 115.700 -0.175 0.000 2.603 105 S HA 0.590 5.059 4.470 -0.001 0.000 0.268 105 S C 0.809 175.416 174.600 0.013 0.000 1.317 105 S CA 0.561 58.830 58.200 0.115 0.000 1.012 105 S CB 2.100 65.532 63.200 0.386 0.000 0.926 105 S HN 0.351 nan 8.310 nan 0.000 0.539 106 E N 0.529 120.839 120.200 0.182 0.000 2.099 106 E HA 0.040 4.390 4.350 -0.001 0.000 0.191 106 E C -0.124 176.488 176.600 0.021 0.000 0.962 106 E CA 0.465 56.932 56.400 0.112 0.000 0.826 106 E CB -0.132 29.582 29.700 0.022 0.000 0.788 106 E HN 0.764 nan 8.360 nan 0.000 0.461 107 H N 0.618 119.805 119.070 0.195 0.000 2.615 107 H HA 0.160 4.715 4.556 -0.002 0.000 0.363 107 H C 0.091 175.583 175.328 0.274 0.000 1.148 107 H CA 0.400 56.561 56.048 0.188 0.000 1.401 107 H CB 1.055 30.946 29.762 0.215 0.000 1.461 107 H HN 0.018 nan 8.280 nan 0.000 0.588 108 T N -1.021 113.651 114.554 0.198 0.000 2.901 108 T HA 0.630 4.980 4.350 -0.001 0.000 0.293 108 T C -0.946 173.722 174.700 -0.054 0.000 1.084 108 T CA -1.003 61.109 62.100 0.021 0.000 1.008 108 T CB 1.224 70.057 68.868 -0.058 0.000 1.170 108 T HN 0.274 nan 8.240 nan 0.000 0.509 109 V N 2.159 121.990 119.914 -0.138 0.000 2.376 109 V HA 0.374 4.493 4.120 -0.001 0.000 0.287 109 V C -0.549 175.476 176.094 -0.115 0.000 1.015 109 V CA -0.678 61.527 62.300 -0.159 0.000 0.834 109 V CB 0.831 32.599 31.823 -0.091 0.000 1.001 109 V HN 1.120 nan 8.190 nan 0.000 0.428 110 D N 4.873 125.212 120.400 -0.102 0.000 2.689 110 D HA -0.174 4.465 4.640 -0.001 0.000 0.237 110 D C 1.062 177.314 176.300 -0.079 0.000 1.148 110 D CA 0.926 54.886 54.000 -0.066 0.000 0.656 110 D CB -0.400 40.382 40.800 -0.029 0.000 1.050 110 D HN 0.825 nan 8.370 nan 0.000 0.426 111 K N -2.663 117.683 120.400 -0.091 0.000 3.547 111 K HA -0.261 4.058 4.320 -0.001 0.000 0.309 111 K C 0.586 177.110 176.600 -0.127 0.000 1.324 111 K CA 1.403 57.636 56.287 -0.090 0.000 0.988 111 K CB -1.367 31.093 32.500 -0.068 0.000 1.261 111 K HN 0.604 nan 8.250 nan 0.000 0.444 112 K N 2.365 122.662 120.400 -0.171 0.000 2.368 112 K HA 0.132 4.451 4.320 -0.001 0.000 0.282 112 K C -0.449 175.949 176.600 -0.337 0.000 1.035 112 K CA 0.138 56.264 56.287 -0.268 0.000 0.973 112 K CB 0.518 32.813 32.500 -0.342 0.000 0.957 112 K HN -0.013 nan 8.250 nan 0.000 0.474 113 K N 3.461 123.653 120.400 -0.346 0.000 2.182 113 K HA 0.213 4.533 4.320 -0.001 0.000 0.262 113 K C -0.979 175.386 176.600 -0.392 0.000 0.957 113 K CA -0.685 55.411 56.287 -0.318 0.000 0.842 113 K CB 1.067 33.385 32.500 -0.304 0.000 1.099 113 K HN 0.394 nan 8.250 nan 0.000 0.438 114 Y N -0.024 120.154 120.300 -0.203 0.000 2.458 114 Y HA 0.185 4.733 4.550 -0.003 0.000 0.322 114 Y C 1.440 177.313 175.900 -0.045 0.000 1.259 114 Y CA -0.130 57.906 58.100 -0.107 0.000 1.302 114 Y CB 1.142 39.574 38.460 -0.047 0.000 1.314 114 Y HN 0.757 nan 8.280 nan 0.000 0.509 115 A N 0.958 123.889 122.820 0.186 0.000 2.019 115 A HA 0.317 4.636 4.320 -0.001 0.000 0.219 115 A C 0.798 178.501 177.584 0.197 0.000 1.164 115 A CA 1.729 53.840 52.037 0.125 0.000 0.644 115 A CB -0.559 18.493 19.000 0.088 0.000 0.805 115 A HN 0.767 nan 8.150 nan 0.000 0.449 116 A N -1.879 121.113 122.820 0.286 0.000 2.564 116 A HA 0.663 4.983 4.320 -0.001 0.000 0.291 116 A C -1.052 176.791 177.584 0.433 0.000 1.102 116 A CA -0.200 52.076 52.037 0.398 0.000 0.660 116 A CB 0.683 19.955 19.000 0.453 0.000 1.283 116 A HN 0.219 nan 8.150 nan 0.000 0.430 117 E N -0.067 120.406 120.200 0.455 0.000 2.278 117 E HA 0.506 4.855 4.350 -0.001 0.000 0.272 117 E C -2.013 174.680 176.600 0.155 0.000 0.890 117 E CA -0.623 55.955 56.400 0.297 0.000 0.770 117 E CB 1.748 31.595 29.700 0.244 0.000 1.212 117 E HN 0.778 nan 8.360 nan 0.000 0.415 118 L N 4.631 125.869 121.223 0.025 0.000 2.289 118 L HA 0.429 4.768 4.340 -0.001 0.000 0.285 118 L C -1.458 175.302 176.870 -0.184 0.000 1.049 118 L CA -0.056 54.577 54.840 -0.345 0.000 0.804 118 L CB 0.954 42.788 42.059 -0.374 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.589 124.469 119.070 -0.316 0.000 2.587 119 H HA 0.458 5.013 4.556 -0.001 0.000 0.325 119 H C -1.023 174.164 175.328 -0.235 0.000 1.012 119 H CA -0.816 55.119 56.048 -0.188 0.000 1.213 119 H CB 1.398 31.067 29.762 -0.156 0.000 1.431 119 H HN 0.509 nan 8.280 nan 0.000 0.492 120 L N 4.753 125.997 121.223 0.034 0.000 2.262 120 L HA 0.272 4.611 4.340 -0.001 0.000 0.288 120 L C -0.463 176.357 176.870 -0.083 0.000 1.035 120 L CA -0.760 54.073 54.840 -0.012 0.000 0.820 120 L CB 1.148 43.266 42.059 0.099 0.000 1.204 120 L HN 0.364 nan 8.230 nan 0.000 0.424 121 V N 2.854 122.671 119.914 -0.161 0.000 2.432 121 V HA 0.345 4.464 4.120 -0.001 0.000 0.275 121 V C -0.502 175.456 176.094 -0.227 0.000 1.043 121 V CA -0.615 61.645 62.300 -0.066 0.000 0.925 121 V CB 0.833 32.730 31.823 0.122 0.000 0.985 121 V HN 0.626 nan 8.190 nan 0.000 0.466 122 H N 3.299 122.434 119.070 0.108 0.000 2.768 122 H HA 0.617 5.172 4.556 -0.002 0.000 0.371 122 H C -0.751 174.781 175.328 0.340 0.000 1.151 122 H CA -0.744 55.388 56.048 0.141 0.000 1.165 122 H CB 1.478 31.261 29.762 0.035 0.000 1.722 122 H HN 0.789 nan 8.280 nan 0.000 0.543 123 W N 1.253 122.808 121.300 0.426 0.000 2.627 123 W HA 0.448 5.107 4.660 -0.001 0.000 0.339 123 W C -0.570 176.073 176.519 0.207 0.000 1.058 123 W CA -0.895 56.671 57.345 0.368 0.000 1.223 123 W CB 0.893 30.538 29.460 0.309 0.000 1.389 123 W HN 0.451 nan 8.180 nan 0.000 0.541 124 N N 2.982 121.822 118.700 0.234 0.000 2.440 124 N HA -0.029 4.710 4.740 -0.001 0.000 0.265 124 N C 0.604 176.017 175.510 -0.162 0.000 1.239 124 N CA 0.657 53.429 53.050 -0.463 0.000 0.909 124 N CB 0.992 39.248 38.487 -0.385 0.000 1.066 124 N HN 0.538 nan 8.380 nan 0.000 0.474 128 Y N 0.490 120.847 120.300 0.096 0.000 2.507 128 Y HA 0.288 4.837 4.550 -0.001 0.000 0.254 128 Y C 1.533 177.466 175.900 0.055 0.000 1.171 128 Y CA 0.392 58.534 58.100 0.071 0.000 1.238 128 Y CB 0.969 39.453 38.460 0.040 0.000 1.148 128 Y HN 0.308 nan 8.280 nan 0.000 0.525 129 G N 0.773 109.718 108.800 0.242 0.000 3.206 129 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.217 129 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.217 129 G C -0.095 174.719 174.900 -0.143 0.000 1.350 129 G CA 0.525 45.692 45.100 0.111 0.000 0.836 129 G HN 0.493 nan 8.290 nan 0.000 0.548 130 D N -1.956 118.157 120.400 -0.478 0.000 2.692 130 D HA 0.548 5.187 4.640 -0.001 0.000 0.303 130 D C 0.556 176.241 176.300 -1.025 0.000 1.278 130 D CA -0.097 53.236 54.000 -1.112 0.000 0.852 130 D CB -0.164 40.334 40.800 -0.504 0.000 1.375 130 D HN 0.373 nan 8.370 nan 0.000 0.453 131 F N 0.933 120.136 119.950 -1.244 0.000 2.069 131 F HA 0.035 4.561 4.527 -0.001 0.000 0.298 131 F C 2.295 177.926 175.800 -0.282 0.000 1.113 131 F CA 2.774 60.388 58.000 -0.643 0.000 1.214 131 F CB -0.630 38.123 39.000 -0.413 0.000 0.978 131 F HN 0.524 nan 8.300 nan 0.000 0.474 132 G N 0.013 108.723 108.800 -0.150 0.000 2.469 132 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.219 132 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.219 132 G C 1.727 176.495 174.900 -0.220 0.000 1.150 132 G CA 1.179 46.191 45.100 -0.148 0.000 0.763 132 G HN 0.392 nan 8.290 nan 0.000 0.561 133 K N 0.421 120.695 120.400 -0.210 0.000 2.116 133 K HA 0.235 4.554 4.320 -0.001 0.000 0.203 133 K C 2.949 179.405 176.600 -0.240 0.000 1.052 133 K CA 0.678 56.858 56.287 -0.179 0.000 0.952 133 K CB -0.127 32.310 32.500 -0.104 0.000 0.729 133 K HN 0.254 nan 8.250 nan 0.000 0.446 134 A N 1.634 124.326 122.820 -0.213 0.000 1.902 134 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 134 A C 2.323 179.749 177.584 -0.264 0.000 1.181 134 A CA 1.805 53.759 52.037 -0.138 0.000 0.623 134 A CB -0.896 18.171 19.000 0.113 0.000 0.818 134 A HN 0.209 nan 8.150 nan 0.000 0.443 135 V N -2.728 116.951 119.914 -0.391 0.000 3.241 135 V HA -0.140 3.979 4.120 -0.001 0.000 0.269 135 V C 1.481 177.434 176.094 -0.234 0.000 1.151 135 V CA 1.729 63.823 62.300 -0.342 0.000 1.158 135 V CB -0.818 30.737 31.823 -0.447 0.000 0.764 135 V HN 0.535 nan 8.190 nan 0.000 0.508 136 Q N 0.126 119.776 119.800 -0.250 0.000 2.403 136 Q HA 0.246 4.586 4.340 -0.001 0.000 0.203 136 Q C 0.219 176.080 176.000 -0.230 0.000 0.932 136 Q CA 0.360 56.040 55.803 -0.206 0.000 0.945 136 Q CB 0.295 28.917 28.738 -0.193 0.000 1.045 136 Q HN 0.709 nan 8.270 nan 0.000 0.511 137 Q N 0.469 120.094 119.800 -0.293 0.000 2.345 137 Q HA 0.256 4.595 4.340 -0.001 0.000 0.268 137 Q C -1.783 174.147 176.000 -0.117 0.000 1.054 137 Q CA -2.009 53.623 55.803 -0.285 0.000 0.835 137 Q CB 1.690 30.038 28.738 -0.649 0.000 1.339 137 Q HN -0.108 nan 8.270 nan 0.000 0.447 138 P HA -0.157 nan 4.420 nan 0.000 0.218 138 P C 0.167 177.498 177.300 0.051 0.000 1.148 138 P CA 1.447 64.551 63.100 0.007 0.000 0.822 138 P CB 0.354 32.067 31.700 0.021 0.000 0.784 139 D N -1.302 119.166 120.400 0.114 0.000 2.643 139 D HA 0.143 4.783 4.640 -0.001 0.000 0.244 139 D C 1.649 178.157 176.300 0.345 0.000 1.257 139 D CA -0.473 53.651 54.000 0.208 0.000 0.831 139 D CB -0.980 39.953 40.800 0.222 0.000 1.043 139 D HN 0.029 nan 8.370 nan 0.000 0.488 140 G N 0.251 109.187 108.800 0.226 0.000 2.408 140 G HA2 0.061 4.020 3.960 -0.001 0.000 0.217 140 G HA3 0.061 4.020 3.960 -0.001 0.000 0.217 140 G C 0.648 175.768 174.900 0.366 0.000 1.150 140 G CA 0.377 45.637 45.100 0.268 0.000 0.776 140 G HN 0.315 nan 8.290 nan 0.000 0.542 141 L N -0.525 120.847 121.223 0.248 0.000 2.333 141 L HA 0.744 5.084 4.340 -0.001 0.000 0.263 141 L C -0.631 176.172 176.870 -0.111 0.000 1.014 141 L CA -1.178 53.782 54.840 0.199 0.000 0.820 141 L CB 2.487 44.578 42.059 0.055 0.000 1.352 141 L HN 0.020 nan 8.230 nan 0.000 0.421 142 A N 1.835 124.465 122.820 -0.316 0.000 2.357 142 A HA 0.735 5.055 4.320 -0.001 0.000 0.295 142 A C -1.083 176.278 177.584 -0.372 0.000 1.121 142 A CA -0.435 51.207 52.037 -0.658 0.000 0.742 142 A CB 1.404 19.628 19.000 -1.293 0.000 1.181 142 A HN 0.340 nan 8.150 nan 0.000 0.454 143 V N 3.407 122.986 119.914 -0.559 0.000 2.417 143 V HA 0.381 4.501 4.120 -0.001 0.000 0.291 143 V C -0.531 175.355 176.094 -0.348 0.000 1.024 143 V CA -0.561 61.431 62.300 -0.514 0.000 0.861 143 V CB 1.430 32.562 31.823 -1.151 0.000 0.985 143 V HN 0.804 nan 8.190 nan 0.000 0.436 144 L N 5.127 126.311 121.223 -0.064 0.000 2.260 144 L HA 0.766 5.105 4.340 -0.001 0.000 0.289 144 L C 0.606 177.551 176.870 0.124 0.000 1.057 144 L CA 0.364 55.209 54.840 0.009 0.000 0.811 144 L CB 0.767 42.855 42.059 0.049 0.000 1.184 144 L HN 0.716 nan 8.230 nan 0.000 0.429 145 G N 6.471 115.382 108.800 0.186 0.000 2.343 145 G HA2 0.626 4.586 3.960 -0.001 0.000 0.319 145 G HA3 0.626 4.586 3.960 -0.001 0.000 0.319 145 G C -0.866 174.010 174.900 -0.041 0.000 1.126 145 G CA -0.416 44.829 45.100 0.242 0.000 0.889 145 G HN 0.591 nan 8.290 nan 0.000 0.457 146 I N 1.787 122.311 120.570 -0.076 0.000 2.478 146 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 146 I C -0.794 175.244 176.117 -0.131 0.000 1.042 146 I CA -0.673 60.547 61.300 -0.133 0.000 1.067 146 I CB 2.034 40.024 38.000 -0.017 0.000 1.233 146 I HN 0.244 nan 8.210 nan 0.000 0.431 147 F N 5.847 125.775 119.950 -0.036 0.000 2.418 147 F HA 0.376 4.903 4.527 0.001 0.000 0.341 147 F C 0.000 175.741 175.800 -0.098 0.000 1.120 147 F CA -0.339 57.552 58.000 -0.183 0.000 1.232 147 F CB 0.554 39.072 39.000 -0.803 0.000 1.175 147 F HN 0.169 nan 8.300 nan 0.000 0.569 148 L N 3.071 124.439 121.223 0.242 0.000 2.333 148 L HA 0.437 4.776 4.340 -0.001 0.000 0.280 148 L C -0.364 176.645 176.870 0.232 0.000 1.004 148 L CA -0.609 54.355 54.840 0.206 0.000 0.820 148 L CB 1.650 43.842 42.059 0.222 0.000 1.247 148 L HN 0.617 nan 8.230 nan 0.000 0.416 149 K N 2.116 122.632 120.400 0.194 0.000 2.281 149 K HA 0.833 5.153 4.320 -0.001 0.000 0.242 149 K C -1.196 175.464 176.600 0.098 0.000 0.971 149 K CA -0.935 55.479 56.287 0.211 0.000 0.834 149 K CB 1.986 34.645 32.500 0.264 0.000 1.181 149 K HN 0.155 nan 8.250 nan 0.000 0.435 150 V N 1.463 121.415 119.914 0.063 0.000 2.498 150 V HA 0.557 4.676 4.120 -0.001 0.000 0.279 150 V C 0.598 176.705 176.094 0.022 0.000 1.048 150 V CA 0.665 62.977 62.300 0.019 0.000 0.967 150 V CB 0.405 32.228 31.823 -0.001 0.000 0.988 150 V HN 1.106 nan 8.190 nan 0.000 0.473 151 G N 3.311 112.118 108.800 0.011 0.000 2.825 151 G HA2 0.216 4.175 3.960 -0.001 0.000 0.100 151 G HA3 0.216 4.175 3.960 -0.001 0.000 0.100 151 G C -0.309 174.595 174.900 0.007 0.000 1.195 151 G CA -0.120 44.987 45.100 0.013 0.000 1.317 151 G HN 0.565 nan 8.290 nan 0.000 0.632 152 S N 0.563 116.270 115.700 0.012 0.000 2.593 152 S HA 0.593 5.062 4.470 -0.001 0.000 0.269 152 S C 0.744 175.351 174.600 0.010 0.000 1.334 152 S CA 0.256 58.463 58.200 0.010 0.000 1.015 152 S CB 1.163 64.371 63.200 0.014 0.000 0.912 152 S HN 1.250 nan 8.310 nan 0.000 0.541 153 A N 1.510 124.335 122.820 0.009 0.000 2.386 153 A HA 0.439 4.759 4.320 -0.001 0.000 0.248 153 A C 0.101 177.702 177.584 0.028 0.000 1.082 153 A CA -0.174 51.870 52.037 0.011 0.000 0.789 153 A CB 0.063 19.070 19.000 0.011 0.000 1.025 153 A HN 0.547 nan 8.150 nan 0.000 0.490 154 K N 2.570 122.994 120.400 0.040 0.000 2.299 154 K HA 0.449 4.769 4.320 -0.001 0.000 0.268 154 K C -2.302 174.347 176.600 0.081 0.000 1.075 154 K CA -2.251 54.075 56.287 0.065 0.000 0.936 154 K CB 1.046 33.599 32.500 0.088 0.000 1.228 154 K HN 0.278 nan 8.250 nan 0.000 0.454 155 P HA -0.154 nan 4.420 nan 0.000 0.216 155 P C 0.863 178.231 177.300 0.114 0.000 1.157 155 P CA 1.349 64.494 63.100 0.074 0.000 0.880 155 P CB 0.228 31.958 31.700 0.051 0.000 0.791 156 G N -1.152 107.719 108.800 0.118 0.000 2.653 156 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.212 156 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.212 156 G C 1.214 176.321 174.900 0.345 0.000 1.138 156 G CA 0.188 45.384 45.100 0.160 0.000 0.782 156 G HN 0.243 nan 8.290 nan 0.000 0.535 157 L N -0.836 120.564 121.223 0.296 0.000 2.556 157 L HA 0.374 4.713 4.340 -0.001 0.000 0.226 157 L C 2.390 179.424 176.870 0.274 0.000 1.089 157 L CA 0.679 55.725 54.840 0.344 0.000 0.864 157 L CB 0.232 42.437 42.059 0.245 0.000 1.067 157 L HN 0.120 nan 8.230 nan 0.000 0.477 158 Q N 0.569 120.497 119.800 0.212 0.000 2.096 158 Q HA -0.281 4.058 4.340 -0.001 0.000 0.204 158 Q C 2.217 178.321 176.000 0.173 0.000 0.982 158 Q CA 2.136 58.030 55.803 0.151 0.000 0.850 158 Q CB -0.201 28.603 28.738 0.109 0.000 0.901 158 Q HN 0.504 nan 8.270 nan 0.000 0.422 159 K N -1.023 119.535 120.400 0.263 0.000 2.097 159 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 159 K C 1.749 178.540 176.600 0.319 0.000 1.049 159 K CA 1.364 57.814 56.287 0.272 0.000 0.933 159 K CB 0.029 32.721 32.500 0.321 0.000 0.717 159 K HN 0.135 nan 8.250 nan 0.000 0.442 160 V N 0.485 120.568 119.914 0.282 0.000 2.270 160 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 160 V C 2.322 178.352 176.094 -0.108 0.000 1.043 160 V CA 1.511 63.829 62.300 0.031 0.000 1.014 160 V CB -0.250 31.613 31.823 0.067 0.000 0.645 160 V HN 0.136 nan 8.190 nan 0.000 0.447 161 V N 0.508 120.425 119.914 0.005 0.000 2.252 161 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 161 V C 2.288 178.344 176.094 -0.063 0.000 1.056 161 V CA 2.379 64.664 62.300 -0.025 0.000 1.022 161 V CB -0.811 31.029 31.823 0.029 0.000 0.641 161 V HN 0.564 nan 8.190 nan 0.000 0.445 162 D N -0.599 119.796 120.400 -0.007 0.000 2.218 162 D HA -0.121 4.519 4.640 -0.001 0.000 0.204 162 D C 1.908 178.187 176.300 -0.036 0.000 0.976 162 D CA 1.160 55.154 54.000 -0.009 0.000 0.853 162 D CB -0.091 40.727 40.800 0.030 0.000 0.939 162 D HN 0.384 nan 8.370 nan 0.000 0.481 163 V N 0.524 120.404 119.914 -0.057 0.000 3.506 163 V HA 0.002 4.121 4.120 -0.001 0.000 0.263 163 V C 2.111 178.080 176.094 -0.208 0.000 1.203 163 V CA 0.278 62.524 62.300 -0.091 0.000 1.133 163 V CB -0.090 31.716 31.823 -0.028 0.000 0.802 163 V HN 0.137 nan 8.190 nan 0.000 0.459 164 L N -0.274 120.772 121.223 -0.294 0.000 2.127 164 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 164 L C 2.174 178.909 176.870 -0.224 0.000 1.089 164 L CA 1.717 56.337 54.840 -0.367 0.000 0.757 164 L CB -0.744 41.053 42.059 -0.437 0.000 0.899 164 L HN 0.345 nan 8.230 nan 0.000 0.434 165 D N -0.308 120.002 120.400 -0.149 0.000 2.263 165 D HA -0.124 4.515 4.640 -0.001 0.000 0.208 165 D C 2.259 178.505 176.300 -0.089 0.000 0.971 165 D CA 1.570 55.510 54.000 -0.100 0.000 0.867 165 D CB 0.070 40.829 40.800 -0.069 0.000 0.929 165 D HN 0.403 nan 8.370 nan 0.000 0.492 166 S N 0.229 115.868 115.700 -0.100 0.000 2.562 166 S HA -0.006 4.464 4.470 -0.001 0.000 0.221 166 S C 1.428 175.974 174.600 -0.090 0.000 0.975 166 S CA -0.220 57.932 58.200 -0.080 0.000 0.918 166 S CB -0.410 62.749 63.200 -0.067 0.000 0.772 166 S HN 0.429 nan 8.310 nan 0.000 0.531 167 I N -2.449 118.048 120.570 -0.122 0.000 3.083 167 I HA 0.497 4.666 4.170 -0.001 0.000 0.336 167 I C 0.986 177.045 176.117 -0.098 0.000 1.497 167 I CA -0.767 60.465 61.300 -0.112 0.000 0.936 167 I CB 0.433 38.344 38.000 -0.148 0.000 1.671 167 I HN -0.058 nan 8.210 nan 0.000 0.535 168 K N 1.851 122.203 120.400 -0.080 0.000 2.074 168 K HA -0.091 4.228 4.320 -0.001 0.000 0.209 168 K C 0.862 177.442 176.600 -0.035 0.000 1.048 168 K CA 2.066 58.317 56.287 -0.059 0.000 0.926 168 K CB 0.035 32.508 32.500 -0.045 0.000 0.713 168 K HN 0.714 nan 8.250 nan 0.000 0.444 169 T N -1.338 113.198 114.554 -0.030 0.000 2.945 169 T HA 0.219 4.568 4.350 -0.001 0.000 0.286 169 T C -0.499 174.189 174.700 -0.020 0.000 1.025 169 T CA -1.077 61.012 62.100 -0.017 0.000 1.039 169 T CB 1.766 70.625 68.868 -0.014 0.000 1.068 169 T HN 0.091 nan 8.240 nan 0.000 0.497 170 K N 0.323 120.713 120.400 -0.016 0.000 2.491 170 K HA 0.286 4.605 4.320 -0.001 0.000 0.279 170 K C 1.350 177.926 176.600 -0.040 0.000 1.026 170 K CA 1.256 57.523 56.287 -0.033 0.000 1.070 170 K CB -0.731 31.737 32.500 -0.053 0.000 0.887 170 K HN 1.106 nan 8.250 nan 0.000 0.481 171 G N 3.232 112.008 108.800 -0.040 0.000 2.213 171 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 171 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 171 G C -0.265 174.614 174.900 -0.036 0.000 0.992 171 G CA -0.088 44.989 45.100 -0.039 0.000 0.632 171 G HN 0.587 nan 8.290 nan 0.000 0.511 172 K N 0.988 121.365 120.400 -0.038 0.000 2.118 172 K HA 0.649 4.968 4.320 -0.001 0.000 0.264 172 K C 0.296 176.865 176.600 -0.053 0.000 1.000 172 K CA 0.388 56.649 56.287 -0.043 0.000 0.929 172 K CB 1.481 33.952 32.500 -0.047 0.000 1.021 172 K HN 0.578 nan 8.250 nan 0.000 0.463 173 S N -0.522 115.144 115.700 -0.055 0.000 2.625 173 S HA 0.834 5.303 4.470 -0.001 0.000 0.271 173 S C -1.507 173.056 174.600 -0.061 0.000 1.161 173 S CA -1.038 57.122 58.200 -0.067 0.000 0.820 173 S CB 1.983 65.151 63.200 -0.053 0.000 1.137 173 S HN 0.702 nan 8.310 nan 0.000 0.470 174 A N 0.444 123.226 122.820 -0.063 0.000 2.594 174 A HA 0.715 5.034 4.320 -0.001 0.000 0.295 174 A C -1.223 176.371 177.584 0.017 0.000 1.071 174 A CA -0.636 51.384 52.037 -0.027 0.000 0.685 174 A CB 1.223 20.203 19.000 -0.033 0.000 1.285 174 A HN 0.985 nan 8.150 nan 0.000 0.405 175 D N -0.307 120.114 120.400 0.036 0.000 2.455 175 D HA 0.287 4.926 4.640 -0.001 0.000 0.241 175 D C -0.777 175.614 176.300 0.153 0.000 1.138 175 D CA 1.070 55.102 54.000 0.054 0.000 0.877 175 D CB 0.140 40.954 40.800 0.023 0.000 1.187 175 D HN 0.321 nan 8.370 nan 0.000 0.451 176 F N 3.145 123.040 119.950 -0.092 0.000 2.577 176 F HA 0.178 4.704 4.527 -0.002 0.000 0.359 176 F C -0.310 175.439 175.800 -0.084 0.000 1.535 176 F CA -0.418 57.521 58.000 -0.102 0.000 1.093 176 F CB 0.217 39.114 39.000 -0.171 0.000 1.613 176 F HN 0.331 nan 8.300 nan 0.000 0.558 177 T N -1.899 112.574 114.554 -0.134 0.000 2.874 177 T HA 0.279 4.628 4.350 -0.001 0.000 0.281 177 T C 0.616 175.223 174.700 -0.155 0.000 0.994 177 T CA -0.379 61.650 62.100 -0.118 0.000 1.015 177 T CB 1.125 69.955 68.868 -0.063 0.000 1.028 177 T HN 0.351 nan 8.240 nan 0.000 0.523 178 N N -0.897 117.754 118.700 -0.081 0.000 2.741 178 N HA -0.177 4.562 4.740 -0.001 0.000 0.250 178 N C -0.904 174.580 175.510 -0.043 0.000 1.115 178 N CA 0.471 53.488 53.050 -0.054 0.000 0.724 178 N CB -1.604 36.846 38.487 -0.060 0.000 1.090 178 N HN 0.722 nan 8.380 nan 0.000 0.558 179 F N 1.962 121.802 119.950 -0.183 0.000 2.405 179 F HA 0.323 4.849 4.527 -0.002 0.000 0.355 179 F C 0.274 176.144 175.800 0.117 0.000 1.121 179 F CA -1.071 56.867 58.000 -0.103 0.000 1.112 179 F CB 0.803 39.710 39.000 -0.156 0.000 1.126 179 F HN -0.134 nan 8.300 nan 0.000 0.481 180 D N 8.753 128.781 120.400 -0.621 0.000 2.396 180 D HA 0.240 4.879 4.640 -0.001 0.000 0.225 180 D C -1.743 174.225 176.300 -0.554 0.000 1.121 180 D CA -2.362 51.418 54.000 -0.367 0.000 0.853 180 D CB 1.677 42.345 40.800 -0.221 0.000 1.043 180 D HN 0.322 nan 8.370 nan 0.000 0.500 181 P HA -0.056 nan 4.420 nan 0.000 0.234 181 P C 1.046 178.384 177.300 0.063 0.000 1.167 181 P CA 0.279 63.369 63.100 -0.017 0.000 0.763 181 P CB 0.439 32.089 31.700 -0.084 0.000 0.835 182 R N -0.087 120.469 120.500 0.092 0.000 2.193 182 R HA -0.022 4.317 4.340 -0.001 0.000 0.229 182 R C 2.394 178.717 176.300 0.039 0.000 1.110 182 R CA 1.260 57.434 56.100 0.123 0.000 0.988 182 R CB -0.907 29.439 30.300 0.075 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N 0.053 108.835 108.800 -0.030 0.000 2.776 183 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.209 183 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.209 183 G C 1.060 176.000 174.900 0.068 0.000 1.145 183 G CA 0.085 45.182 45.100 -0.003 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N 0.030 121.301 121.223 0.081 0.000 2.693 184 L HA 0.403 4.742 4.340 -0.001 0.000 0.235 184 L C 0.320 177.235 176.870 0.075 0.000 1.127 184 L CA -0.183 54.720 54.840 0.105 0.000 0.914 184 L CB 0.193 42.292 42.059 0.067 0.000 1.193 184 L HN 0.052 nan 8.230 nan 0.000 0.502 185 L N 1.316 122.576 121.223 0.061 0.000 2.357 185 L HA 0.435 4.774 4.340 -0.001 0.000 0.273 185 L C -1.952 174.934 176.870 0.026 0.000 1.080 185 L CA -1.786 53.076 54.840 0.038 0.000 0.803 185 L CB 0.798 42.868 42.059 0.018 0.000 1.174 185 L HN -0.158 nan 8.230 nan 0.000 0.443 186 P HA 0.189 nan 4.420 nan 0.000 0.282 186 P C -0.128 177.168 177.300 -0.008 0.000 1.287 186 P CA -0.485 62.621 63.100 0.010 0.000 0.792 186 P CB 1.147 32.851 31.700 0.007 0.000 1.163 187 E N -0.548 119.643 120.200 -0.014 0.000 2.028 187 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 187 E C 0.921 177.498 176.600 -0.037 0.000 0.988 187 E CA 1.041 57.427 56.400 -0.023 0.000 0.799 187 E CB -0.246 29.440 29.700 -0.023 0.000 0.755 187 E HN 0.337 nan 8.360 nan 0.000 0.447 188 S N -0.121 115.548 115.700 -0.051 0.000 2.586 188 S HA 0.218 4.688 4.470 -0.001 0.000 0.274 188 S C 0.390 174.953 174.600 -0.061 0.000 1.281 188 S CA -0.516 57.642 58.200 -0.070 0.000 1.035 188 S CB 0.629 63.760 63.200 -0.116 0.000 0.962 188 S HN 0.157 nan 8.310 nan 0.000 0.512 189 L N 2.846 124.044 121.223 -0.042 0.000 2.818 189 L HA 0.325 4.664 4.340 -0.001 0.000 0.243 189 L C 0.017 176.940 176.870 0.087 0.000 1.185 189 L CA -0.301 54.544 54.840 0.007 0.000 0.988 189 L CB 0.039 42.100 42.059 0.003 0.000 1.292 189 L HN 0.551 nan 8.230 nan 0.000 0.519 190 D N 1.140 121.506 120.400 -0.056 0.000 2.423 190 D HA 0.201 4.840 4.640 -0.001 0.000 0.238 190 D C -0.511 175.757 176.300 -0.053 0.000 1.142 190 D CA 0.780 54.691 54.000 -0.148 0.000 0.884 190 D CB 0.877 41.365 40.800 -0.519 0.000 1.199 190 D HN 0.108 nan 8.370 nan 0.000 0.438 191 Y N -1.641 118.679 120.300 0.032 0.000 2.670 191 Y HA 0.587 5.137 4.550 -0.001 0.000 0.334 191 Y C -1.450 174.542 175.900 0.152 0.000 1.185 191 Y CA -1.423 56.722 58.100 0.075 0.000 1.053 191 Y CB 1.040 39.545 38.460 0.076 0.000 1.298 191 Y HN 0.236 nan 8.280 nan 0.000 0.459 192 W N 0.743 122.314 121.300 0.451 0.000 2.639 192 W HA 0.650 5.308 4.660 -0.004 0.000 0.347 192 W C -0.759 176.010 176.519 0.416 0.000 1.067 192 W CA -0.705 56.824 57.345 0.305 0.000 1.218 192 W CB 2.328 31.944 29.460 0.259 0.000 1.393 192 W HN 0.732 nan 8.180 nan 0.000 0.557 193 T N 2.264 117.174 114.554 0.594 0.000 2.923 193 T HA 0.642 4.992 4.350 -0.001 0.000 0.311 193 T C -1.780 173.192 174.700 0.454 0.000 1.183 193 T CA -0.226 62.152 62.100 0.463 0.000 1.020 193 T CB 1.389 70.478 68.868 0.369 0.000 1.165 193 T HN 0.343 nan 8.240 nan 0.000 0.482 194 Y N 1.559 121.995 120.300 0.227 0.000 2.641 194 Y HA 0.748 5.298 4.550 -0.001 0.000 0.333 194 Y C -3.303 172.725 175.900 0.214 0.000 1.174 194 Y CA -2.395 55.816 58.100 0.185 0.000 1.057 194 Y CB 0.577 39.130 38.460 0.156 0.000 1.322 194 Y HN 0.419 nan 8.280 nan 0.000 0.457 195 P HA 0.485 nan 4.420 nan 0.000 0.287 195 P C -0.465 176.886 177.300 0.084 0.000 1.281 195 P CA 0.451 63.573 63.100 0.037 0.000 0.781 195 P CB 1.883 33.645 31.700 0.104 0.000 0.903 196 G N 1.933 110.779 108.800 0.076 0.000 3.107 196 G HA2 0.671 4.631 3.960 -0.001 0.000 0.233 196 G HA3 0.671 4.631 3.960 -0.001 0.000 0.233 196 G C -0.853 174.209 174.900 0.270 0.000 1.168 196 G CA -0.386 44.879 45.100 0.276 0.000 0.801 196 G HN 0.643 nan 8.290 nan 0.000 0.605 197 S N -1.609 114.329 115.700 0.397 0.000 2.794 197 S HA 0.717 5.186 4.470 -0.001 0.000 0.299 197 S C -0.652 174.171 174.600 0.371 0.000 1.179 197 S CA -0.778 57.583 58.200 0.268 0.000 0.838 197 S CB 0.924 64.223 63.200 0.165 0.000 1.206 197 S HN 0.590 nan 8.310 nan 0.000 0.523 198 L N 1.469 122.804 121.223 0.187 0.000 2.439 198 L HA 0.331 4.670 4.340 -0.001 0.000 0.269 198 L C 1.647 178.625 176.870 0.180 0.000 1.179 198 L CA -0.057 54.893 54.840 0.184 0.000 0.828 198 L CB 0.817 42.898 42.059 0.036 0.000 1.106 198 L HN 1.087 nan 8.230 nan 0.000 0.467 199 T N -3.495 111.204 114.554 0.243 0.000 3.086 199 T HA 0.083 4.432 4.350 -0.001 0.000 0.250 199 T C 0.514 175.277 174.700 0.105 0.000 1.074 199 T CA 0.056 62.271 62.100 0.192 0.000 0.988 199 T CB -0.318 68.676 68.868 0.211 0.000 0.988 199 T HN 0.725 nan 8.240 nan 0.000 0.530 200 T N -0.919 113.545 114.554 -0.149 0.000 2.916 200 T HA 0.649 4.999 4.350 -0.001 0.000 0.292 200 T C -3.371 170.691 174.700 -1.064 0.000 1.055 200 T CA -2.472 59.193 62.100 -0.724 0.000 1.009 200 T CB 1.764 70.351 68.868 -0.467 0.000 1.118 200 T HN -0.227 nan 8.240 nan 0.000 0.497 201 P HA 0.147 nan 4.420 nan 0.000 0.267 201 P C -1.591 175.034 177.300 -1.125 0.000 1.200 201 P CA -1.132 60.828 63.100 -1.901 0.000 0.772 201 P CB 0.077 30.017 31.700 -2.934 0.000 0.855 202 P HA 0.029 nan 4.420 nan 0.000 0.247 202 P C 0.180 177.192 177.300 -0.481 0.000 1.225 202 P CA 0.365 63.004 63.100 -0.768 0.000 0.768 202 P CB -0.174 31.396 31.700 -0.217 0.000 1.020 203 L N -2.753 118.200 121.223 -0.451 0.000 3.839 203 L HA -0.210 4.130 4.340 -0.001 0.000 0.416 203 L C 0.416 177.241 176.870 -0.076 0.000 1.195 203 L CA 0.052 54.765 54.840 -0.211 0.000 0.946 203 L CB -2.343 39.615 42.059 -0.167 0.000 1.891 203 L HN 0.093 nan 8.230 nan 0.000 0.963 204 L N 0.858 122.034 121.223 -0.078 0.000 2.525 204 L HA -0.013 4.327 4.340 -0.001 0.000 0.278 204 L C 1.257 178.127 176.870 0.000 0.000 1.218 204 L CA 0.498 55.316 54.840 -0.037 0.000 0.878 204 L CB 0.141 42.161 42.059 -0.065 0.000 1.127 204 L HN 0.173 nan 8.230 nan 0.000 0.492 205 E N 2.782 122.990 120.200 0.014 0.000 1.979 205 E HA 0.083 4.432 4.350 -0.001 0.000 0.285 205 E C 0.147 176.757 176.600 0.016 0.000 1.188 205 E CA -0.243 56.182 56.400 0.041 0.000 1.214 205 E CB 0.081 29.812 29.700 0.051 0.000 1.210 205 E HN 0.715 nan 8.360 nan 0.000 0.477 206 C N -0.973 118.326 119.300 -0.002 0.000 3.098 206 C HA 0.439 4.898 4.460 -0.001 0.000 0.265 206 C C 0.313 175.281 174.990 -0.036 0.000 1.572 206 C CA -0.666 58.336 59.018 -0.026 0.000 1.788 206 C CB -1.042 26.656 27.740 -0.070 0.000 2.982 206 C HN 0.160 nan 8.230 nan 0.000 0.532 207 V N 1.466 121.346 119.914 -0.057 0.000 2.555 207 V HA 0.512 4.632 4.120 -0.001 0.000 0.302 207 V C 0.035 175.986 176.094 -0.238 0.000 1.038 207 V CA 0.223 62.397 62.300 -0.210 0.000 0.887 207 V CB 1.910 33.487 31.823 -0.409 0.000 0.991 207 V HN 0.419 nan 8.190 nan 0.000 0.434 208 T N 4.187 118.550 114.554 -0.318 0.000 2.781 208 T HA 0.317 4.667 4.350 -0.001 0.000 0.305 208 T C -0.586 173.871 174.700 -0.405 0.000 1.001 208 T CA -0.058 61.881 62.100 -0.268 0.000 0.950 208 T CB 0.073 68.804 68.868 -0.230 0.000 0.955 208 T HN 0.554 nan 8.240 nan 0.000 0.471 209 W N 3.769 124.840 121.300 -0.382 0.000 2.272 209 W HA 0.553 5.212 4.660 -0.001 0.000 0.318 209 W C 0.049 176.441 176.519 -0.210 0.000 1.255 209 W CA -0.699 56.430 57.345 -0.360 0.000 1.200 209 W CB 0.530 29.624 29.460 -0.609 0.000 1.170 209 W HN 0.442 nan 8.180 nan 0.000 0.549 210 I N 4.680 125.303 120.570 0.088 0.000 2.476 210 I HA 0.203 4.372 4.170 -0.001 0.000 0.281 210 I C -0.872 175.340 176.117 0.157 0.000 1.040 210 I CA -0.892 60.446 61.300 0.063 0.000 1.094 210 I CB 0.980 38.858 38.000 -0.205 0.000 1.219 210 I HN -0.092 nan 8.210 nan 0.000 0.450 211 V N 6.857 126.937 119.914 0.277 0.000 2.370 211 V HA 0.382 4.502 4.120 -0.001 0.000 0.283 211 V C 0.360 176.661 176.094 0.344 0.000 1.023 211 V CA -0.627 61.798 62.300 0.209 0.000 0.857 211 V CB 1.751 33.646 31.823 0.120 0.000 0.985 211 V HN 0.494 nan 8.190 nan 0.000 0.443 212 L N 4.412 125.731 121.223 0.161 0.000 2.416 212 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 212 L C 1.737 178.726 176.870 0.197 0.000 1.161 212 L CA 0.001 54.926 54.840 0.142 0.000 0.845 212 L CB 0.463 42.550 42.059 0.046 0.000 1.119 212 L HN 0.732 nan 8.230 nan 0.000 0.464 213 K N 2.567 122.924 120.400 -0.070 0.000 2.026 213 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 213 K C 0.682 177.290 176.600 0.013 0.000 1.048 213 K CA 1.095 57.221 56.287 -0.269 0.000 0.929 213 K CB 0.203 32.150 32.500 -0.923 0.000 0.713 213 K HN 0.641 nan 8.250 nan 0.000 0.439 214 E N 2.449 122.619 120.200 -0.049 0.000 2.194 214 E HA 0.149 4.498 4.350 -0.001 0.000 0.284 214 E C -2.369 174.264 176.600 0.056 0.000 1.035 214 E CA -2.448 53.952 56.400 -0.000 0.000 0.836 214 E CB 1.042 30.713 29.700 -0.048 0.000 1.070 214 E HN 0.168 nan 8.360 nan 0.000 0.401 215 P HA 0.170 nan 4.420 nan 0.000 0.279 215 P C -0.223 177.112 177.300 0.059 0.000 1.252 215 P CA -0.351 62.776 63.100 0.045 0.000 0.811 215 P CB 0.909 32.572 31.700 -0.062 0.000 1.035 216 I N -1.917 118.698 120.570 0.074 0.000 2.488 216 I HA 0.464 4.633 4.170 -0.001 0.000 0.299 216 I C -0.134 176.034 176.117 0.084 0.000 0.984 216 I CA -0.633 60.713 61.300 0.077 0.000 1.250 216 I CB 1.272 39.328 38.000 0.093 0.000 1.389 216 I HN 0.071 nan 8.210 nan 0.000 0.488 217 S N 4.368 120.108 115.700 0.068 0.000 2.480 217 S HA 0.612 5.081 4.470 -0.001 0.000 0.286 217 S C -0.150 174.476 174.600 0.044 0.000 1.180 217 S CA -0.690 57.545 58.200 0.059 0.000 1.075 217 S CB 1.501 64.730 63.200 0.047 0.000 0.996 217 S HN 0.631 nan 8.310 nan 0.000 0.487 218 V N 0.947 120.875 119.914 0.023 0.000 2.914 218 V HA 0.882 5.001 4.120 -0.001 0.000 0.314 218 V C 0.080 176.153 176.094 -0.035 0.000 1.084 218 V CA -1.110 61.182 62.300 -0.013 0.000 0.963 218 V CB 1.650 33.434 31.823 -0.065 0.000 1.025 218 V HN 0.828 nan 8.190 nan 0.000 0.432 219 S N 1.288 116.960 115.700 -0.046 0.000 2.632 219 S HA 0.299 4.768 4.470 -0.001 0.000 0.267 219 S C 1.368 175.922 174.600 -0.077 0.000 1.276 219 S CA 0.380 58.552 58.200 -0.046 0.000 0.998 219 S CB 1.267 64.447 63.200 -0.032 0.000 0.953 219 S HN 1.462 nan 8.310 nan 0.000 0.547 220 S N 0.676 116.341 115.700 -0.058 0.000 2.383 220 S HA -0.178 4.291 4.470 -0.001 0.000 0.229 220 S C 1.615 176.164 174.600 -0.085 0.000 1.030 220 S CA 1.718 59.878 58.200 -0.067 0.000 1.002 220 S CB -0.832 62.344 63.200 -0.040 0.000 0.829 220 S HN 0.799 nan 8.310 nan 0.000 0.467 221 E N 0.449 120.608 120.200 -0.068 0.000 2.077 221 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 221 E C 2.449 178.990 176.600 -0.099 0.000 0.989 221 E CA 1.380 57.740 56.400 -0.066 0.000 0.800 221 E CB -0.213 29.462 29.700 -0.043 0.000 0.746 221 E HN 0.681 nan 8.360 nan 0.000 0.452 222 Q N 0.379 120.105 119.800 -0.124 0.000 2.046 222 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 222 Q C 2.448 178.227 176.000 -0.368 0.000 0.975 222 Q CA 1.196 56.894 55.803 -0.175 0.000 0.836 222 Q CB -0.186 28.462 28.738 -0.149 0.000 0.896 222 Q HN 0.151 nan 8.270 nan 0.000 0.428 223 V N 0.994 120.634 119.914 -0.458 0.000 2.515 223 V HA -0.189 3.931 4.120 -0.001 0.000 0.250 223 V C 1.984 177.813 176.094 -0.443 0.000 1.058 223 V CA 1.141 63.006 62.300 -0.725 0.000 1.064 223 V CB -0.271 31.267 31.823 -0.477 0.000 0.675 223 V HN 0.341 nan 8.190 nan 0.000 0.461 224 L N -0.045 121.042 121.223 -0.227 0.000 2.079 224 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 224 L C 2.575 179.392 176.870 -0.089 0.000 1.081 224 L CA 2.108 56.880 54.840 -0.113 0.000 0.752 224 L CB -0.510 41.507 42.059 -0.070 0.000 0.896 224 L HN 0.318 nan 8.230 nan 0.000 0.433 225 K N -0.030 120.311 120.400 -0.098 0.000 2.103 225 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 225 K C 1.811 178.402 176.600 -0.015 0.000 1.048 225 K CA 1.524 57.784 56.287 -0.046 0.000 0.930 225 K CB -0.261 32.217 32.500 -0.036 0.000 0.716 225 K HN 0.019 nan 8.250 nan 0.000 0.444 226 F N 1.098 120.787 119.950 -0.435 0.000 2.161 226 F HA -0.116 4.413 4.527 0.002 0.000 0.300 226 F C 1.765 177.289 175.800 -0.459 0.000 1.089 226 F CA 1.267 58.805 58.000 -0.770 0.000 1.282 226 F CB -0.506 37.622 39.000 -1.453 0.000 1.010 226 F HN 0.046 nan 8.300 nan 0.000 0.485 227 R N 0.146 120.644 120.500 -0.002 0.000 2.339 227 R HA -0.048 4.291 4.340 -0.001 0.000 0.199 227 R C 1.557 177.925 176.300 0.113 0.000 1.018 227 R CA 0.415 56.622 56.100 0.178 0.000 1.036 227 R CB -0.224 30.174 30.300 0.163 0.000 0.899 227 R HN 0.302 nan 8.270 nan 0.000 0.473 228 K N 0.326 120.751 120.400 0.041 0.000 2.379 228 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 228 K C 0.478 177.083 176.600 0.008 0.000 1.031 228 K CA 0.066 56.362 56.287 0.017 0.000 1.037 228 K CB 0.319 32.809 32.500 -0.017 0.000 0.824 228 K HN 0.073 nan 8.250 nan 0.000 0.516 229 L N 1.498 122.734 121.223 0.022 0.000 2.473 229 L HA 0.026 4.366 4.340 -0.001 0.000 0.268 229 L C 0.087 176.946 176.870 -0.018 0.000 1.215 229 L CA 0.143 54.989 54.840 0.011 0.000 0.823 229 L CB 0.266 42.376 42.059 0.085 0.000 1.099 229 L HN 0.148 nan 8.230 nan 0.000 0.483 230 N N -0.164 118.515 118.700 -0.035 0.000 2.314 230 N HA 0.273 5.012 4.740 -0.001 0.000 0.304 230 N C -0.068 175.421 175.510 -0.034 0.000 1.073 230 N CA -0.709 52.320 53.050 -0.034 0.000 0.822 230 N CB 1.695 40.191 38.487 0.015 0.000 1.280 230 N HN 0.362 nan 8.380 nan 0.000 0.489 231 F N 0.516 120.495 119.950 0.048 0.000 2.293 231 F HA -0.022 4.504 4.527 -0.001 0.000 0.297 231 F C 1.631 177.403 175.800 -0.046 0.000 1.089 231 F CA 0.273 58.274 58.000 0.001 0.000 1.377 231 F CB -0.176 38.836 39.000 0.020 0.000 1.051 231 F HN 0.498 nan 8.300 nan 0.000 0.511 232 N N 0.766 119.571 118.700 0.175 0.000 2.424 232 N HA 0.180 4.919 4.740 -0.001 0.000 0.257 232 N C 0.425 175.950 175.510 0.025 0.000 1.250 232 N CA 0.304 53.397 53.050 0.072 0.000 0.946 232 N CB 0.781 39.307 38.487 0.066 0.000 1.175 232 N HN 0.101 nan 8.380 nan 0.000 0.477 233 G N -0.741 108.058 108.800 -0.001 0.000 2.547 233 G HA2 0.133 4.093 3.960 -0.001 0.000 0.291 233 G HA3 0.133 4.093 3.960 -0.001 0.000 0.291 233 G C -0.520 174.375 174.900 -0.008 0.000 1.211 233 G CA -0.608 44.483 45.100 -0.015 0.000 0.950 233 G HN 0.761 nan 8.290 nan 0.000 0.504 234 E N -0.636 119.556 120.200 -0.014 0.000 2.415 234 E HA 0.344 4.693 4.350 -0.001 0.000 0.263 234 E C 1.319 177.914 176.600 -0.009 0.000 0.995 234 E CA 0.887 57.280 56.400 -0.011 0.000 0.915 234 E CB 0.060 29.750 29.700 -0.015 0.000 0.951 234 E HN 1.026 nan 8.360 nan 0.000 0.449 235 G N 3.639 112.436 108.800 -0.005 0.000 2.225 235 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 235 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 235 G C 0.007 174.905 174.900 -0.002 0.000 0.988 235 G CA 0.403 45.500 45.100 -0.005 0.000 0.625 235 G HN 0.605 nan 8.290 nan 0.000 0.527 236 E N 0.936 121.136 120.200 -0.001 0.000 2.280 236 E HA 0.475 4.824 4.350 -0.001 0.000 0.264 236 E C -2.441 174.165 176.600 0.010 0.000 1.064 236 E CA -2.038 54.364 56.400 0.002 0.000 0.900 236 E CB 0.715 30.416 29.700 0.000 0.000 1.123 236 E HN 0.098 nan 8.360 nan 0.000 0.418 237 P HA -0.071 nan 4.420 nan 0.000 0.265 237 P C -0.659 176.661 177.300 0.034 0.000 1.193 237 P CA 0.302 63.413 63.100 0.018 0.000 0.765 237 P CB 0.370 32.077 31.700 0.013 0.000 0.823 238 E N 2.874 123.096 120.200 0.037 0.000 2.417 238 E HA -0.039 4.311 4.350 -0.001 0.000 0.261 238 E C -0.564 176.085 176.600 0.081 0.000 1.000 238 E CA 0.320 56.752 56.400 0.053 0.000 0.919 238 E CB 0.184 29.910 29.700 0.044 0.000 0.955 238 E HN 0.373 nan 8.360 nan 0.000 0.455 239 E N 5.139 125.410 120.200 0.118 0.000 2.580 239 E HA 0.182 4.531 4.350 -0.001 0.000 0.248 239 E C -0.689 176.043 176.600 0.220 0.000 1.018 239 E CA -0.378 56.142 56.400 0.201 0.000 0.775 239 E CB 1.044 30.896 29.700 0.254 0.000 1.378 239 E HN 0.534 nan 8.360 nan 0.000 0.401 240 L N 2.712 124.027 121.223 0.153 0.000 2.525 240 L HA 0.113 4.452 4.340 -0.001 0.000 0.278 240 L C 0.706 177.525 176.870 -0.085 0.000 1.218 240 L CA 0.505 55.383 54.840 0.064 0.000 0.878 240 L CB 0.311 42.426 42.059 0.093 0.000 1.127 240 L HN 0.498 nan 8.230 nan 0.000 0.492 241 M N 6.205 125.590 119.600 -0.358 0.000 2.775 241 M HA 0.310 4.789 4.480 -0.001 0.000 0.313 241 M C -0.839 175.342 176.300 -0.197 0.000 1.429 241 M CA -0.357 54.371 55.300 -0.953 0.000 1.494 241 M CB -0.130 32.068 32.600 -0.670 0.000 1.274 241 M HN 0.434 nan 8.290 nan 0.000 0.491 242 V N 0.686 120.545 119.914 -0.091 0.000 3.007 242 V HA 0.570 4.689 4.120 -0.001 0.000 0.311 242 V C -0.385 175.771 176.094 0.103 0.000 1.120 242 V CA -0.957 61.410 62.300 0.111 0.000 0.980 242 V CB 1.935 33.909 31.823 0.252 0.000 1.033 242 V HN 0.720 nan 8.190 nan 0.000 0.429 243 D N 2.310 122.784 120.400 0.123 0.000 2.699 243 D HA -0.149 4.490 4.640 -0.001 0.000 0.239 243 D C 0.241 176.410 176.300 -0.219 0.000 1.136 243 D CA 1.369 55.479 54.000 0.184 0.000 0.668 243 D CB -0.869 40.023 40.800 0.153 0.000 1.060 243 D HN 1.069 nan 8.370 nan 0.000 0.429 244 N N 0.376 118.850 118.700 -0.376 0.000 2.994 244 N HA 0.069 4.809 4.740 -0.001 0.000 0.306 244 N C -0.170 174.930 175.510 -0.684 0.000 1.348 244 N CA -0.581 51.804 53.050 -1.108 0.000 1.109 244 N CB -0.410 37.625 38.487 -0.753 0.000 1.415 244 N HN 0.421 nan 8.380 nan 0.000 0.529 245 W N -0.433 120.661 121.300 -0.344 0.000 2.736 245 W HA 0.531 5.192 4.660 0.002 0.000 0.335 245 W C -0.492 176.121 176.519 0.156 0.000 1.059 245 W CA -1.080 56.262 57.345 -0.005 0.000 1.226 245 W CB 0.720 30.193 29.460 0.021 0.000 1.416 245 W HN -0.130 nan 8.180 nan 0.000 0.505 246 R N 4.452 125.161 120.500 0.349 0.000 2.349 246 R HA 0.371 4.710 4.340 -0.001 0.000 0.299 246 R C -2.058 174.370 176.300 0.213 0.000 1.027 246 R CA -1.401 54.795 56.100 0.160 0.000 0.958 246 R CB 1.338 31.761 30.300 0.204 0.000 1.047 246 R HN 0.196 nan 8.270 nan 0.000 0.468 247 P HA 0.071 nan 4.420 nan 0.000 0.274 247 P C -0.967 176.375 177.300 0.070 0.000 1.256 247 P CA -0.334 62.896 63.100 0.218 0.000 0.795 247 P CB 0.639 32.397 31.700 0.097 0.000 1.038 248 A N 1.863 124.714 122.820 0.051 0.000 2.540 248 A HA 0.110 4.429 4.320 -0.001 0.000 0.239 248 A C 0.491 178.044 177.584 -0.051 0.000 1.061 248 A CA 0.240 52.253 52.037 -0.040 0.000 0.758 248 A CB -0.450 18.522 19.000 -0.046 0.000 0.991 248 A HN 0.442 nan 8.150 nan 0.000 0.502 249 Q N 0.923 120.679 119.800 -0.073 0.000 2.241 249 Q HA 0.463 4.803 4.340 -0.001 0.000 0.262 249 Q C -2.557 173.408 176.000 -0.059 0.000 1.014 249 Q CA -2.150 53.620 55.803 -0.055 0.000 0.885 249 Q CB 0.373 29.091 28.738 -0.034 0.000 1.311 249 Q HN 0.467 nan 8.270 nan 0.000 0.461 250 P HA -0.030 nan 4.420 nan 0.000 0.263 250 P C 0.559 177.835 177.300 -0.039 0.000 1.195 250 P CA -0.048 63.027 63.100 -0.042 0.000 0.762 250 P CB 0.424 32.105 31.700 -0.031 0.000 0.799 251 L N 4.293 125.481 121.223 -0.058 0.000 2.131 251 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 251 L C 0.666 177.528 176.870 -0.013 0.000 1.092 251 L CA 1.410 56.214 54.840 -0.060 0.000 0.759 251 L CB -0.963 41.042 42.059 -0.090 0.000 0.903 251 L HN 0.391 nan 8.230 nan 0.000 0.435 252 K N 0.896 121.289 120.400 -0.012 0.000 3.148 252 K HA -0.281 4.038 4.320 -0.001 0.000 0.267 252 K C 0.173 176.780 176.600 0.011 0.000 0.996 252 K CA 0.539 56.827 56.287 0.002 0.000 0.737 252 K CB -1.813 30.694 32.500 0.012 0.000 1.308 252 K HN 0.615 nan 8.250 nan 0.000 0.470 253 N N -1.857 116.845 118.700 0.004 0.000 2.909 253 N HA -0.182 4.557 4.740 -0.001 0.000 0.242 253 N C -0.067 175.458 175.510 0.025 0.000 0.975 253 N CA 1.515 54.571 53.050 0.010 0.000 0.921 253 N CB -0.634 37.860 38.487 0.011 0.000 1.112 253 N HN 0.500 nan 8.380 nan 0.000 0.581 254 R N 0.705 121.228 120.500 0.038 0.000 2.738 254 R HA 0.170 4.510 4.340 -0.001 0.000 0.268 254 R C 0.682 177.017 176.300 0.057 0.000 1.062 254 R CA 0.151 56.296 56.100 0.074 0.000 1.158 254 R CB 0.343 30.722 30.300 0.131 0.000 1.046 254 R HN 0.070 nan 8.270 nan 0.000 0.493 255 Q N 2.080 121.930 119.800 0.083 0.000 2.333 255 Q HA 0.300 4.640 4.340 -0.001 0.000 0.265 255 Q C -1.195 174.872 176.000 0.112 0.000 0.989 255 Q CA -0.205 55.638 55.803 0.067 0.000 0.842 255 Q CB 1.063 29.833 28.738 0.054 0.000 1.262 255 Q HN 0.473 nan 8.270 nan 0.000 0.451 256 I N 4.281 124.899 120.570 0.081 0.000 2.352 256 I HA 0.268 4.437 4.170 -0.001 0.000 0.290 256 I C 0.140 176.348 176.117 0.151 0.000 1.036 256 I CA -0.359 61.024 61.300 0.138 0.000 1.336 256 I CB 0.825 38.841 38.000 0.027 0.000 1.407 256 I HN 0.430 nan 8.210 nan 0.000 0.497 257 K N 5.256 125.775 120.400 0.198 0.000 2.156 257 K HA 0.846 5.165 4.320 -0.001 0.000 0.250 257 K C -0.697 175.989 176.600 0.144 0.000 0.955 257 K CA -0.710 55.655 56.287 0.130 0.000 0.855 257 K CB 2.228 34.784 32.500 0.094 0.000 1.101 257 K HN 0.662 nan 8.250 nan 0.000 0.434 258 A N 0.420 123.225 122.820 -0.024 0.000 2.413 258 A HA 0.375 4.694 4.320 -0.001 0.000 0.307 258 A C 0.121 177.520 177.584 -0.309 0.000 1.087 258 A CA -0.756 51.106 52.037 -0.291 0.000 0.750 258 A CB 1.308 19.905 19.000 -0.672 0.000 1.296 258 A HN 0.713 nan 8.150 nan 0.000 0.423 259 S N -0.056 115.401 115.700 -0.404 0.000 2.614 259 S HA 0.525 4.994 4.470 -0.001 0.000 0.230 259 S C -0.116 174.618 174.600 0.223 0.000 0.952 259 S CA 0.015 58.101 58.200 -0.189 0.000 0.949 259 S CB -1.126 61.745 63.200 -0.549 0.000 0.786 259 S HN 1.423 nan 8.310 nan 0.000 0.478 260 F N -1.793 118.179 119.950 0.036 0.000 2.741 260 F HA 0.716 5.242 4.527 -0.000 0.000 0.313 260 F C -0.785 174.862 175.800 -0.254 0.000 1.153 260 F CA -1.542 56.365 58.000 -0.154 0.000 0.931 260 F CB 0.705 39.567 39.000 -0.230 0.000 1.335 260 F HN -0.289 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.176 120.400 -0.374 0.000 2.780 261 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 261 K CA 0.000 56.093 56.287 -0.323 0.000 0.838 261 K CB 0.000 32.265 32.500 -0.392 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543