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 2nwz_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFLVEFDD 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 0.000 175.343 175.328 0.025 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 3 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 4 H N 2.271 121.348 119.070 0.012 0.000 3.720 4 H HA 0.074 4.594 4.556 -0.059 0.000 0.324 4 H C -0.367 174.990 175.328 0.048 0.000 1.542 4 H CA 0.154 56.275 56.048 0.121 0.000 1.173 4 H CB 0.886 30.721 29.762 0.121 0.000 1.691 4 H HN 0.509 nan 8.280 nan 0.000 0.825 5 W N 1.617 123.051 121.300 0.225 0.000 2.303 5 W HA 0.593 5.239 4.660 -0.024 0.000 0.334 5 W C -0.397 176.090 176.519 -0.054 0.000 1.197 5 W CA -0.120 57.234 57.345 0.016 0.000 1.262 5 W CB 0.233 29.515 29.460 -0.298 0.000 1.153 5 W HN 0.688 nan 8.180 nan 0.000 0.596 6 G N 1.060 109.942 108.800 0.137 0.000 2.677 6 G HA2 0.395 4.318 3.960 -0.061 0.000 0.283 6 G HA3 0.395 4.318 3.960 -0.061 0.000 0.283 6 G C -1.968 172.872 174.900 -0.098 0.000 1.221 6 G CA -0.719 44.275 45.100 -0.177 0.000 0.851 6 G HN 0.448 nan 8.290 nan 0.000 0.504 7 Y N 0.743 121.012 120.300 -0.052 0.000 2.682 7 Y HA 0.465 4.971 4.550 -0.074 0.000 0.251 7 Y C 1.491 177.312 175.900 -0.133 0.000 1.172 7 Y CA -0.199 57.879 58.100 -0.038 0.000 1.186 7 Y CB 0.966 39.403 38.460 -0.039 0.000 1.216 7 Y HN 0.671 nan 8.280 nan 0.000 0.540 8 G N 0.269 109.043 108.800 -0.043 0.000 2.563 8 G HA2 0.084 4.007 3.960 -0.061 0.000 0.283 8 G HA3 0.084 4.007 3.960 -0.061 0.000 0.283 8 G C 0.889 175.761 174.900 -0.046 0.000 1.309 8 G CA -0.421 44.649 45.100 -0.049 0.000 1.022 8 G HN 0.216 nan 8.290 nan 0.000 0.501 9 K N -1.355 118.997 120.400 -0.081 0.000 2.155 9 K HA -0.059 4.224 4.320 -0.061 0.000 0.203 9 K C 1.465 177.920 176.600 -0.240 0.000 1.052 9 K CA 0.931 57.114 56.287 -0.172 0.000 0.948 9 K CB -0.065 32.277 32.500 -0.264 0.000 0.728 9 K HN 0.548 nan 8.250 nan 0.000 0.448 10 H N -0.574 118.452 119.070 -0.073 0.000 2.586 10 H HA 0.082 4.600 4.556 -0.063 0.000 0.273 10 H C 0.265 175.270 175.328 -0.538 0.000 0.997 10 H CA 0.492 56.368 56.048 -0.287 0.000 1.177 10 H CB 0.624 30.268 29.762 -0.196 0.000 1.471 10 H HN 0.415 nan 8.280 nan 0.000 0.538 11 N N -0.501 118.109 118.700 -0.149 0.000 2.217 11 N HA 0.052 4.755 4.740 -0.061 0.000 0.239 11 N C 0.797 176.438 175.510 0.220 0.000 1.330 11 N CA -0.004 53.032 53.050 -0.023 0.000 0.838 11 N CB -0.144 38.314 38.487 -0.048 0.000 1.287 11 N HN 0.023 nan 8.380 nan 0.000 0.498 12 G N 1.375 110.266 108.800 0.152 0.000 2.611 12 G HA2 0.289 4.213 3.960 -0.061 0.000 0.273 12 G HA3 0.289 4.213 3.960 -0.061 0.000 0.273 12 G C -1.465 173.148 174.900 -0.479 0.000 1.305 12 G CA -1.030 44.055 45.100 -0.025 0.000 1.010 12 G HN -0.065 nan 8.290 nan 0.000 0.509 13 P HA -0.130 nan 4.420 nan 0.000 0.217 13 P C 1.548 178.355 177.300 -0.821 0.000 1.151 13 P CA 1.143 63.162 63.100 -1.801 0.000 0.849 13 P CB 0.230 31.212 31.700 -1.198 0.000 0.787 14 E N -1.903 118.025 120.200 -0.453 0.000 2.409 14 E HA -0.149 4.164 4.350 -0.061 0.000 0.198 14 E C 1.571 178.051 176.600 -0.200 0.000 1.024 14 E CA 0.952 57.185 56.400 -0.277 0.000 0.861 14 E CB -0.647 28.871 29.700 -0.304 0.000 0.788 14 E HN 0.550 nan 8.360 nan 0.000 0.521 15 H N -2.020 117.016 119.070 -0.057 0.000 2.639 15 H HA 0.013 4.533 4.556 -0.060 0.000 0.267 15 H C 1.326 176.718 175.328 0.106 0.000 0.958 15 H CA 0.021 56.081 56.048 0.021 0.000 1.221 15 H CB 0.104 29.911 29.762 0.075 0.000 1.446 15 H HN 0.201 nan 8.280 nan 0.000 0.512 16 W N 2.035 123.406 121.300 0.119 0.000 2.331 16 W HA -0.190 4.435 4.660 -0.058 0.000 0.291 16 W C 2.470 179.066 176.519 0.128 0.000 1.214 16 W CA 1.561 58.992 57.345 0.145 0.000 1.228 16 W CB -1.349 28.154 29.460 0.071 0.000 1.135 16 W HN 0.578 nan 8.180 nan 0.000 0.537 17 H N -0.757 118.499 119.070 0.311 0.000 2.489 17 H HA -0.033 4.487 4.556 -0.060 0.000 0.293 17 H C 1.789 177.191 175.328 0.124 0.000 1.066 17 H CA 1.867 58.029 56.048 0.191 0.000 1.305 17 H CB -0.701 29.123 29.762 0.105 0.000 1.386 17 H HN 0.053 nan 8.280 nan 0.000 0.551 18 K N 0.070 120.189 120.400 -0.467 0.000 2.097 18 K HA -0.098 4.185 4.320 -0.061 0.000 0.205 18 K C 1.161 177.664 176.600 -0.161 0.000 1.050 18 K CA 1.477 57.600 56.287 -0.274 0.000 0.938 18 K CB 0.172 32.521 32.500 -0.253 0.000 0.718 18 K HN 0.470 nan 8.250 nan 0.000 0.442 19 D N -0.798 119.477 120.400 -0.208 0.000 2.338 19 D HA 0.026 4.629 4.640 -0.061 0.000 0.208 19 D C -0.281 175.514 176.300 -0.842 0.000 0.997 19 D CA 0.700 54.385 54.000 -0.525 0.000 0.880 19 D CB 0.482 40.880 40.800 -0.669 0.000 0.980 19 D HN 0.043 nan 8.370 nan 0.000 0.509 20 F N 0.134 120.093 119.950 0.016 0.000 2.686 20 F HA 0.306 4.795 4.527 -0.064 0.000 0.365 20 F C -1.917 173.919 175.800 0.060 0.000 1.196 20 F CA -2.038 55.966 58.000 0.006 0.000 1.198 20 F CB 1.831 40.795 39.000 -0.061 0.000 1.454 20 F HN -0.265 nan 8.300 nan 0.000 0.539 21 P HA -0.225 nan 4.420 nan 0.000 0.218 21 P C 2.002 179.389 177.300 0.145 0.000 1.146 21 P CA 1.358 64.545 63.100 0.145 0.000 0.820 21 P CB 0.373 32.124 31.700 0.085 0.000 0.778 22 I N -1.288 119.368 120.570 0.144 0.000 3.010 22 I HA -0.198 3.935 4.170 -0.061 0.000 0.271 22 I C 1.764 177.954 176.117 0.122 0.000 1.293 22 I CA 0.545 61.912 61.300 0.112 0.000 1.452 22 I CB -0.180 37.875 38.000 0.092 0.000 1.082 22 I HN -0.096 nan 8.210 nan 0.000 0.484 23 A N 0.480 123.404 122.820 0.173 0.000 2.076 23 A HA -0.194 4.089 4.320 -0.061 0.000 0.220 23 A C 1.932 179.588 177.584 0.121 0.000 1.160 23 A CA 1.356 53.502 52.037 0.183 0.000 0.653 23 A CB -0.307 18.865 19.000 0.288 0.000 0.801 23 A HN 0.472 nan 8.150 nan 0.000 0.455 24 K N 0.069 120.525 120.400 0.095 0.000 2.576 24 K HA 0.241 4.524 4.320 -0.061 0.000 0.209 24 K C 0.876 177.500 176.600 0.041 0.000 1.049 24 K CA 0.061 56.372 56.287 0.040 0.000 1.140 24 K CB 0.504 33.005 32.500 0.000 0.000 0.871 24 K HN 0.381 nan 8.250 nan 0.000 0.479 25 G N 0.994 109.829 108.800 0.060 0.000 2.631 25 G HA2 -0.057 3.866 3.960 -0.061 0.000 0.271 25 G HA3 -0.057 3.866 3.960 -0.061 0.000 0.271 25 G C 0.591 175.522 174.900 0.052 0.000 1.302 25 G CA -0.334 44.800 45.100 0.056 0.000 1.002 25 G HN 0.119 nan 8.290 nan 0.000 0.519 26 E N -0.506 119.727 120.200 0.054 0.000 2.371 26 E HA -0.031 4.283 4.350 -0.061 0.000 0.194 26 E C 1.318 177.964 176.600 0.076 0.000 1.012 26 E CA 0.444 56.877 56.400 0.054 0.000 0.860 26 E CB 0.256 29.985 29.700 0.048 0.000 0.811 26 E HN 0.657 nan 8.360 nan 0.000 0.502 27 R N 0.668 121.225 120.500 0.096 0.000 2.701 27 R HA 0.277 4.580 4.340 -0.061 0.000 0.281 27 R C -0.094 176.307 176.300 0.168 0.000 1.367 27 R CA -0.403 55.782 56.100 0.141 0.000 1.510 27 R CB 0.386 30.772 30.300 0.143 0.000 1.306 27 R HN -0.222 nan 8.270 nan 0.000 0.682 28 Q N 0.920 120.804 119.800 0.139 0.000 2.306 28 Q HA 0.401 4.704 4.340 -0.061 0.000 0.241 28 Q C -0.410 175.685 176.000 0.158 0.000 0.948 28 Q CA -0.088 55.799 55.803 0.140 0.000 0.886 28 Q CB 2.084 30.879 28.738 0.095 0.000 1.227 28 Q HN 0.360 nan 8.270 nan 0.000 0.457 29 S N 1.853 117.643 115.700 0.151 0.000 2.634 29 S HA 0.658 5.091 4.470 -0.061 0.000 0.296 29 S C -2.371 172.206 174.600 -0.039 0.000 1.104 29 S CA -1.126 57.103 58.200 0.047 0.000 0.920 29 S CB 2.118 65.348 63.200 0.049 0.000 1.111 29 S HN 0.455 nan 8.310 nan 0.000 0.493 30 P HA 0.499 nan 4.420 nan 0.000 0.279 30 P C -0.975 176.119 177.300 -0.343 0.000 1.282 30 P CA -0.406 62.322 63.100 -0.620 0.000 0.788 30 P CB 0.587 31.765 31.700 -0.871 0.000 1.139 31 V N -4.378 115.312 119.914 -0.373 0.000 3.159 31 V HA 0.548 4.631 4.120 -0.061 0.000 0.308 31 V C -0.907 175.089 176.094 -0.164 0.000 1.190 31 V CA -1.107 61.048 62.300 -0.242 0.000 1.037 31 V CB 1.476 33.081 31.823 -0.364 0.000 1.060 31 V HN 0.453 nan 8.190 nan 0.000 0.437 32 D N 1.362 121.677 120.400 -0.142 0.000 2.264 32 D HA 0.406 5.009 4.640 -0.061 0.000 0.250 32 D C -0.386 175.815 176.300 -0.166 0.000 1.113 32 D CA -0.383 53.550 54.000 -0.112 0.000 0.871 32 D CB 1.004 41.746 40.800 -0.097 0.000 1.167 32 D HN 0.548 nan 8.370 nan 0.000 0.447 33 I N 3.948 124.406 120.570 -0.186 0.000 2.291 33 I HA 0.116 4.249 4.170 -0.061 0.000 0.292 33 I C 0.207 176.127 176.117 -0.328 0.000 1.064 33 I CA -0.346 60.754 61.300 -0.334 0.000 1.269 33 I CB 0.599 38.270 38.000 -0.547 0.000 1.418 33 I HN 0.494 nan 8.210 nan 0.000 0.485 34 D N 5.652 125.903 120.400 -0.249 0.000 2.393 34 D HA 0.022 4.625 4.640 -0.061 0.000 0.232 34 D C 1.436 177.612 176.300 -0.207 0.000 1.192 34 D CA -0.039 53.864 54.000 -0.161 0.000 0.882 34 D CB 1.195 41.947 40.800 -0.081 0.000 1.038 34 D HN 0.653 nan 8.370 nan 0.000 0.499 35 T N 1.291 115.691 114.554 -0.257 0.000 2.946 35 T HA -0.190 4.123 4.350 -0.061 0.000 0.271 35 T C 1.181 175.706 174.700 -0.291 0.000 1.104 35 T CA 1.185 63.114 62.100 -0.286 0.000 1.114 35 T CB -0.335 68.375 68.868 -0.262 0.000 0.867 35 T HN 0.488 nan 8.240 nan 0.000 0.513 36 H N -0.260 118.794 119.070 -0.025 0.000 2.575 36 H HA 0.305 4.824 4.556 -0.061 0.000 0.267 36 H C 1.792 177.110 175.328 -0.017 0.000 0.966 36 H CA 0.822 56.865 56.048 -0.009 0.000 1.165 36 H CB 0.498 30.255 29.762 -0.008 0.000 1.433 36 H HN 0.354 nan 8.280 nan 0.000 0.544 37 T N -0.600 113.980 114.554 0.043 0.000 2.990 37 T HA 0.308 4.621 4.350 -0.061 0.000 0.250 37 T C 1.097 175.795 174.700 -0.004 0.000 1.041 37 T CA 0.235 62.346 62.100 0.018 0.000 1.010 37 T CB 0.207 69.073 68.868 -0.003 0.000 1.003 37 T HN 0.351 nan 8.240 nan 0.000 0.499 38 A N 2.022 124.823 122.820 -0.031 0.000 2.498 38 A HA 0.424 4.708 4.320 -0.061 0.000 0.239 38 A C 0.248 177.848 177.584 0.027 0.000 1.068 38 A CA -0.007 52.024 52.037 -0.010 0.000 0.766 38 A CB 0.131 19.116 19.000 -0.025 0.000 1.003 38 A HN 0.320 nan 8.150 nan 0.000 0.497 39 K N 1.878 122.305 120.400 0.045 0.000 2.265 39 K HA 0.325 4.608 4.320 -0.061 0.000 0.267 39 K C -1.162 175.468 176.600 0.051 0.000 0.994 39 K CA -0.560 55.754 56.287 0.045 0.000 0.860 39 K CB 0.622 33.140 32.500 0.029 0.000 1.099 39 K HN 0.657 nan 8.250 nan 0.000 0.448 40 Y N 4.106 124.355 120.300 -0.084 0.000 2.569 40 Y HA 0.046 4.559 4.550 -0.062 0.000 0.332 40 Y C -0.543 175.314 175.900 -0.072 0.000 1.120 40 Y CA -0.146 57.878 58.100 -0.127 0.000 1.416 40 Y CB 0.502 38.880 38.460 -0.137 0.000 1.210 40 Y HN 0.566 nan 8.280 nan 0.000 0.528 41 D N 9.011 129.111 120.400 -0.500 0.000 2.460 41 D HA 0.262 4.866 4.640 -0.061 0.000 0.232 41 D C -2.178 173.723 176.300 -0.664 0.000 1.079 41 D CA -2.146 51.577 54.000 -0.462 0.000 0.864 41 D CB 1.912 42.599 40.800 -0.189 0.000 1.048 41 D HN 0.359 nan 8.370 nan 0.000 0.523 42 P HA -0.135 nan 4.420 nan 0.000 0.219 42 P C 1.237 178.403 177.300 -0.224 0.000 1.146 42 P CA 0.937 63.737 63.100 -0.499 0.000 0.808 42 P CB 0.220 31.741 31.700 -0.298 0.000 0.779 43 S N -1.879 113.716 115.700 -0.176 0.000 2.607 43 S HA 0.028 4.461 4.470 -0.061 0.000 0.224 43 S C 0.708 175.276 174.600 -0.053 0.000 0.969 43 S CA 0.011 58.159 58.200 -0.086 0.000 0.927 43 S CB -1.072 62.091 63.200 -0.063 0.000 0.772 43 S HN 0.043 nan 8.310 nan 0.000 0.533 44 L N 2.519 123.699 121.223 -0.070 0.000 2.360 44 L HA 0.275 4.578 4.340 -0.061 0.000 0.276 44 L C 0.376 177.271 176.870 0.041 0.000 1.121 44 L CA -0.265 54.580 54.840 0.009 0.000 0.845 44 L CB 0.648 42.710 42.059 0.005 0.000 1.143 44 L HN 0.168 nan 8.230 nan 0.000 0.452 45 K N 4.258 124.702 120.400 0.074 0.000 2.126 45 K HA 0.377 4.660 4.320 -0.061 0.000 0.257 45 K C -2.311 174.361 176.600 0.120 0.000 1.007 45 K CA -1.711 54.615 56.287 0.065 0.000 0.928 45 K CB 0.215 32.734 32.500 0.032 0.000 1.013 45 K HN 0.270 nan 8.250 nan 0.000 0.473 46 P HA 0.046 nan 4.420 nan 0.000 0.272 46 P C -0.526 176.810 177.300 0.060 0.000 1.223 46 P CA -0.132 63.028 63.100 0.100 0.000 0.784 46 P CB 0.474 32.197 31.700 0.040 0.000 0.923 47 L N 1.313 122.568 121.223 0.053 0.000 2.439 47 L HA 0.213 4.517 4.340 -0.061 0.000 0.269 47 L C 0.804 177.605 176.870 -0.114 0.000 1.179 47 L CA 0.327 55.106 54.840 -0.102 0.000 0.828 47 L CB 0.591 42.537 42.059 -0.188 0.000 1.106 47 L HN 0.361 nan 8.230 nan 0.000 0.467 48 S N 2.593 118.200 115.700 -0.156 0.000 2.667 48 S HA 0.467 4.900 4.470 -0.061 0.000 0.304 48 S C -0.763 173.706 174.600 -0.220 0.000 1.135 48 S CA -0.655 57.455 58.200 -0.150 0.000 1.125 48 S CB 0.722 63.856 63.200 -0.110 0.000 0.996 48 S HN 0.272 nan 8.310 nan 0.000 0.474 49 V N 5.050 124.800 119.914 -0.273 0.000 2.328 49 V HA 0.459 4.542 4.120 -0.061 0.000 0.278 49 V C -0.061 175.796 176.094 -0.394 0.000 1.021 49 V CA -0.543 61.481 62.300 -0.459 0.000 0.838 49 V CB 1.385 32.840 31.823 -0.613 0.000 0.999 49 V HN 0.855 nan 8.190 nan 0.000 0.447 50 S N 5.105 120.627 115.700 -0.295 0.000 2.516 50 S HA 0.445 4.879 4.470 -0.061 0.000 0.268 50 S C -0.270 174.388 174.600 0.097 0.000 1.251 50 S CA -0.371 57.769 58.200 -0.100 0.000 1.153 50 S CB 0.133 63.309 63.200 -0.039 0.000 1.009 50 S HN 0.658 nan 8.310 nan 0.000 0.479 51 Y N 1.517 121.804 120.300 -0.021 0.000 2.531 51 Y HA 0.116 4.630 4.550 -0.059 0.000 0.249 51 Y C 1.771 177.673 175.900 0.004 0.000 1.168 51 Y CA -1.492 56.601 58.100 -0.011 0.000 1.226 51 Y CB -0.327 38.122 38.460 -0.018 0.000 1.177 51 Y HN 0.555 nan 8.280 nan 0.000 0.527 52 D N -0.466 120.016 120.400 0.138 0.000 2.271 52 D HA -0.187 4.416 4.640 -0.061 0.000 0.207 52 D C 0.721 177.065 176.300 0.073 0.000 0.983 52 D CA 1.086 55.134 54.000 0.080 0.000 0.878 52 D CB 0.066 40.891 40.800 0.041 0.000 0.920 52 D HN 0.281 nan 8.370 nan 0.000 0.479 53 Q N 0.148 119.999 119.800 0.085 0.000 2.175 53 Q HA 0.391 4.694 4.340 -0.061 0.000 0.225 53 Q C -0.002 176.056 176.000 0.096 0.000 0.837 53 Q CA -0.313 55.534 55.803 0.073 0.000 1.032 53 Q CB 1.119 29.891 28.738 0.057 0.000 1.137 53 Q HN 0.295 nan 8.270 nan 0.000 0.483 54 A N 1.021 123.914 122.820 0.122 0.000 2.511 54 A HA 0.282 4.565 4.320 -0.061 0.000 0.242 54 A C 0.086 177.800 177.584 0.218 0.000 1.069 54 A CA 0.590 52.736 52.037 0.181 0.000 0.763 54 A CB 0.260 19.366 19.000 0.176 0.000 1.001 54 A HN 0.091 nan 8.150 nan 0.000 0.498 55 T N 2.532 117.252 114.554 0.277 0.000 2.934 55 T HA 0.429 4.742 4.350 -0.061 0.000 0.328 55 T C 0.183 174.914 174.700 0.051 0.000 1.068 55 T CA -0.091 62.095 62.100 0.142 0.000 1.018 55 T CB 0.470 69.395 68.868 0.094 0.000 1.009 55 T HN 0.933 nan 8.240 nan 0.000 0.471 56 S N 3.256 118.843 115.700 -0.188 0.000 2.592 56 S HA 0.531 4.964 4.470 -0.061 0.000 0.271 56 S C 0.858 175.295 174.600 -0.271 0.000 1.326 56 S CA -0.781 57.048 58.200 -0.618 0.000 1.024 56 S CB 0.932 63.785 63.200 -0.578 0.000 0.921 56 S HN 0.569 nan 8.310 nan 0.000 0.527 57 L N 0.732 121.809 121.223 -0.242 0.000 2.614 57 L HA 0.436 4.739 4.340 -0.061 0.000 0.185 57 L C 1.009 177.850 176.870 -0.048 0.000 1.098 57 L CA -0.006 54.773 54.840 -0.101 0.000 0.852 57 L CB 0.066 42.087 42.059 -0.063 0.000 1.213 57 L HN 0.585 nan 8.230 nan 0.000 0.491 58 R N -0.494 119.973 120.500 -0.055 0.000 2.817 58 R HA 0.615 4.919 4.340 -0.061 0.000 0.268 58 R C -1.434 174.823 176.300 -0.073 0.000 1.027 58 R CA -0.672 55.416 56.100 -0.019 0.000 0.928 58 R CB 2.920 33.196 30.300 -0.040 0.000 1.228 58 R HN -0.061 nan 8.270 nan 0.000 0.469 59 I N 2.183 122.677 120.570 -0.127 0.000 2.498 59 I HA 0.451 4.584 4.170 -0.061 0.000 0.290 59 I C -1.533 174.485 176.117 -0.165 0.000 1.032 59 I CA -0.960 60.187 61.300 -0.256 0.000 1.073 59 I CB 1.679 39.322 38.000 -0.596 0.000 1.251 59 I HN 0.385 nan 8.210 nan 0.000 0.426 60 L N 7.373 128.537 121.223 -0.099 0.000 2.388 60 L HA 0.555 4.858 4.340 -0.061 0.000 0.264 60 L C -1.755 175.117 176.870 0.004 0.000 0.998 60 L CA -0.537 54.271 54.840 -0.054 0.000 0.817 60 L CB 2.103 44.134 42.059 -0.046 0.000 1.338 60 L HN 0.652 nan 8.230 nan 0.000 0.414 61 N N 2.915 121.610 118.700 -0.008 0.000 2.501 61 N HA 0.180 4.883 4.740 -0.061 0.000 0.245 61 N C -0.043 175.458 175.510 -0.016 0.000 0.974 61 N CA -0.313 52.752 53.050 0.024 0.000 0.941 61 N CB 0.705 39.192 38.487 -0.001 0.000 1.122 61 N HN 0.705 nan 8.380 nan 0.000 0.507 62 N N 3.086 121.775 118.700 -0.018 0.000 2.268 62 N HA 0.146 4.849 4.740 -0.061 0.000 0.204 62 N C 1.018 176.365 175.510 -0.271 0.000 1.124 62 N CA 0.359 53.358 53.050 -0.086 0.000 0.838 62 N CB -0.067 38.411 38.487 -0.016 0.000 0.994 62 N HN 0.668 nan 8.380 nan 0.000 0.489 63 G N -0.282 108.398 108.800 -0.200 0.000 2.199 63 G HA2 -0.337 3.586 3.960 -0.061 0.000 0.254 63 G HA3 -0.337 3.586 3.960 -0.061 0.000 0.254 63 G C 0.600 175.356 174.900 -0.239 0.000 0.982 63 G CA 0.673 45.611 45.100 -0.271 0.000 0.632 63 G HN 0.634 nan 8.290 nan 0.000 0.529 64 H N -0.375 118.769 119.070 0.124 0.000 3.091 64 H HA 0.672 5.231 4.556 0.005 0.000 0.249 64 H C 1.123 176.570 175.328 0.198 0.000 0.985 64 H CA 0.804 56.987 56.048 0.224 0.000 1.177 64 H CB 0.959 30.776 29.762 0.091 0.000 1.456 64 H HN 1.047 nan 8.280 nan 0.000 0.467 65 A N 0.535 123.466 122.820 0.185 0.000 2.457 65 A HA 0.447 4.731 4.320 -0.061 0.000 0.305 65 A C -1.901 175.788 177.584 0.176 0.000 1.110 65 A CA -0.812 51.292 52.037 0.111 0.000 0.616 65 A CB 0.231 19.210 19.000 -0.034 0.000 1.371 65 A HN 0.174 nan 8.150 nan 0.000 0.525 66 F N 0.050 120.093 119.950 0.155 0.000 2.495 66 F HA 0.866 5.343 4.527 -0.082 0.000 0.327 66 F C -1.057 174.751 175.800 0.013 0.000 1.103 66 F CA -1.317 56.692 58.000 0.014 0.000 0.949 66 F CB 1.146 40.092 39.000 -0.090 0.000 1.142 66 F HN 0.351 nan 8.300 nan 0.000 0.457 67 L N 4.419 125.701 121.223 0.098 0.000 2.346 67 L HA 0.576 4.879 4.340 -0.061 0.000 0.274 67 L C -0.759 176.023 176.870 -0.146 0.000 1.007 67 L CA -1.052 53.765 54.840 -0.038 0.000 0.818 67 L CB 1.906 43.940 42.059 -0.043 0.000 1.284 67 L HN 0.622 nan 8.230 nan 0.000 0.424 68 V N 2.605 122.285 119.914 -0.391 0.000 2.313 68 V HA 0.289 4.372 4.120 -0.061 0.000 0.278 68 V C 0.120 176.025 176.094 -0.316 0.000 1.017 68 V CA -0.705 61.285 62.300 -0.516 0.000 0.823 68 V CB 1.405 32.611 31.823 -1.028 0.000 1.010 68 V HN 0.707 nan 8.190 nan 0.000 0.443 69 E N 4.170 124.248 120.200 -0.204 0.000 2.266 69 E HA 0.565 4.878 4.350 -0.061 0.000 0.277 69 E C -1.243 175.292 176.600 -0.108 0.000 1.018 69 E CA -0.327 56.041 56.400 -0.052 0.000 0.840 69 E CB 1.603 31.271 29.700 -0.053 0.000 1.082 69 E HN 0.457 nan 8.360 nan 0.000 0.395 70 F N 0.646 120.585 119.950 -0.020 0.000 2.556 70 F HA 0.156 4.646 4.527 -0.062 0.000 0.327 70 F C 0.355 176.175 175.800 0.033 0.000 1.059 70 F CA -1.152 56.857 58.000 0.016 0.000 0.953 70 F CB 1.145 40.148 39.000 0.007 0.000 1.227 70 F HN 0.313 nan 8.300 nan 0.000 0.478 71 D N 1.295 121.829 120.400 0.223 0.000 2.338 71 D HA 0.083 4.686 4.640 -0.061 0.000 0.255 71 D C -0.121 176.290 176.300 0.185 0.000 1.237 71 D CA -0.188 53.907 54.000 0.158 0.000 0.883 71 D CB 0.371 41.237 40.800 0.110 0.000 1.087 71 D HN 0.512 nan 8.370 nan 0.000 0.485 72 D N 1.325 121.851 120.400 0.209 0.000 2.643 72 D HA -0.037 4.566 4.640 -0.061 0.000 0.244 72 D C 0.664 177.125 176.300 0.268 0.000 1.257 72 D CA -0.232 53.917 54.000 0.249 0.000 0.831 72 D CB -0.347 40.717 40.800 0.439 0.000 1.043 72 D HN 0.214 nan 8.370 nan 0.000 0.488 73 S N -1.137 114.672 115.700 0.183 0.000 2.562 73 S HA 0.051 4.484 4.470 -0.061 0.000 0.221 73 S C 0.719 175.391 174.600 0.119 0.000 0.975 73 S CA 0.036 58.332 58.200 0.160 0.000 0.918 73 S CB 0.019 63.286 63.200 0.112 0.000 0.772 73 S HN 0.313 nan 8.310 nan 0.000 0.531 74 Q N -0.240 119.614 119.800 0.089 0.000 2.626 74 Q HA 0.349 4.653 4.340 -0.061 0.000 0.300 74 Q C -1.831 174.175 176.000 0.011 0.000 0.988 74 Q CA -0.951 54.880 55.803 0.046 0.000 0.761 74 Q CB 0.836 29.600 28.738 0.043 0.000 1.494 74 Q HN 0.003 nan 8.270 nan 0.000 0.439 75 D N 1.263 121.657 120.400 -0.010 0.000 2.801 75 D HA 0.097 4.700 4.640 -0.061 0.000 0.232 75 D C 0.250 176.553 176.300 0.005 0.000 1.128 75 D CA 0.394 54.376 54.000 -0.030 0.000 1.003 75 D CB 0.301 41.078 40.800 -0.039 0.000 1.110 75 D HN 0.275 nan 8.370 nan 0.000 0.477 76 K N 0.148 120.564 120.400 0.026 0.000 2.098 76 K HA 0.158 4.441 4.320 -0.061 0.000 0.203 76 K C 0.679 177.323 176.600 0.073 0.000 1.051 76 K CA 0.497 56.815 56.287 0.052 0.000 0.957 76 K CB 0.528 33.071 32.500 0.072 0.000 0.738 76 K HN 0.111 nan 8.250 nan 0.000 0.447 77 A N 1.771 124.631 122.820 0.066 0.000 2.363 77 A HA 0.467 4.750 4.320 -0.061 0.000 0.296 77 A C -0.561 177.126 177.584 0.171 0.000 1.237 77 A CA -0.704 51.412 52.037 0.132 0.000 0.773 77 A CB 0.746 19.687 19.000 -0.098 0.000 1.153 77 A HN 0.024 nan 8.150 nan 0.000 0.473 78 V N 0.432 120.474 119.914 0.214 0.000 3.001 78 V HA 0.915 4.998 4.120 -0.061 0.000 0.314 78 V C -1.081 175.051 176.094 0.064 0.000 1.099 78 V CA -1.056 61.326 62.300 0.136 0.000 0.989 78 V CB 1.767 33.600 31.823 0.016 0.000 1.040 78 V HN 0.917 nan 8.190 nan 0.000 0.434 79 L N 2.473 123.673 121.223 -0.037 0.000 2.341 79 L HA 0.824 5.127 4.340 -0.061 0.000 0.278 79 L C -0.300 176.476 176.870 -0.157 0.000 1.005 79 L CA 0.042 54.740 54.840 -0.238 0.000 0.818 79 L CB 1.394 43.092 42.059 -0.600 0.000 1.259 79 L HN 0.974 nan 8.230 nan 0.000 0.418 80 K N 2.667 122.969 120.400 -0.165 0.000 2.430 80 K HA 0.883 5.166 4.320 -0.061 0.000 0.268 80 K C -0.266 176.252 176.600 -0.136 0.000 1.043 80 K CA -0.635 55.590 56.287 -0.104 0.000 0.899 80 K CB 1.626 34.088 32.500 -0.063 0.000 1.472 80 K HN 0.885 nan 8.250 nan 0.000 0.451 81 G N -0.044 108.701 108.800 -0.091 0.000 2.598 81 G HA2 0.072 3.995 3.960 -0.061 0.000 0.244 81 G HA3 0.072 3.995 3.960 -0.061 0.000 0.244 81 G C 0.497 175.331 174.900 -0.108 0.000 1.302 81 G CA 0.061 45.113 45.100 -0.079 0.000 0.903 81 G HN 1.348 nan 8.290 nan 0.000 0.575 82 G N -0.877 107.887 108.800 -0.059 0.000 2.574 82 G HA2 -0.030 3.893 3.960 -0.061 0.000 0.286 82 G HA3 -0.030 3.893 3.960 -0.061 0.000 0.286 82 G C -0.490 174.411 174.900 0.001 0.000 1.212 82 G CA 1.609 46.685 45.100 -0.039 0.000 0.979 82 G HN 1.631 nan 8.290 nan 0.000 0.557 83 P HA 0.316 nan 4.420 nan 0.000 0.261 83 P C 0.493 177.762 177.300 -0.051 0.000 1.352 83 P CA 0.062 63.160 63.100 -0.003 0.000 0.891 83 P CB -0.018 31.705 31.700 0.037 0.000 1.383 84 L N 0.313 121.473 121.223 -0.105 0.000 2.379 84 L HA 0.424 4.727 4.340 -0.061 0.000 0.269 84 L C 0.298 177.178 176.870 0.018 0.000 1.084 84 L CA -0.374 54.414 54.840 -0.087 0.000 0.802 84 L CB 0.671 42.586 42.059 -0.240 0.000 1.175 84 L HN -0.232 nan 8.230 nan 0.000 0.448 85 D N 2.374 122.835 120.400 0.103 0.000 2.462 85 D HA 0.542 5.145 4.640 -0.061 0.000 0.245 85 D C 0.264 176.626 176.300 0.103 0.000 1.122 85 D CA 0.277 54.322 54.000 0.076 0.000 0.864 85 D CB 1.859 42.691 40.800 0.052 0.000 1.098 85 D HN 0.783 nan 8.370 nan 0.000 0.541 86 G N 1.725 110.561 108.800 0.059 0.000 2.498 86 G HA2 -0.119 3.804 3.960 -0.061 0.000 0.651 86 G HA3 -0.119 3.804 3.960 -0.061 0.000 0.651 86 G C -0.636 174.295 174.900 0.051 0.000 1.284 86 G CA -0.975 44.126 45.100 0.002 0.000 0.950 86 G HN 0.321 nan 8.290 nan 0.000 0.511 87 T N 0.684 115.200 114.554 -0.063 0.000 2.829 87 T HA 0.633 4.947 4.350 -0.061 0.000 0.282 87 T C -1.118 173.494 174.700 -0.145 0.000 0.990 87 T CA 0.056 62.132 62.100 -0.040 0.000 1.028 87 T CB 1.176 69.986 68.868 -0.097 0.000 0.951 87 T HN 0.482 nan 8.240 nan 0.000 0.460 88 Y N 1.748 121.947 120.300 -0.168 0.000 2.341 88 Y HA 0.455 4.968 4.550 -0.063 0.000 0.338 88 Y C 0.760 176.550 175.900 -0.184 0.000 0.965 88 Y CA -1.091 56.902 58.100 -0.178 0.000 1.108 88 Y CB 1.217 39.606 38.460 -0.120 0.000 1.180 88 Y HN 0.364 nan 8.280 nan 0.000 0.458 89 R N 2.701 122.998 120.500 -0.338 0.000 2.297 89 R HA 0.372 4.675 4.340 -0.061 0.000 0.308 89 R C -0.875 175.317 176.300 -0.180 0.000 1.029 89 R CA -1.089 54.802 56.100 -0.348 0.000 0.929 89 R CB 1.132 30.989 30.300 -0.738 0.000 1.046 89 R HN 0.541 nan 8.270 nan 0.000 0.461 90 L N 4.220 125.397 121.223 -0.076 0.000 2.455 90 L HA 0.092 4.395 4.340 -0.061 0.000 0.272 90 L C 0.529 177.302 176.870 -0.162 0.000 1.174 90 L CA 0.829 55.455 54.840 -0.357 0.000 0.869 90 L CB 0.544 42.241 42.059 -0.603 0.000 1.130 90 L HN 0.812 nan 8.230 nan 0.000 0.474 91 I N 2.363 122.901 120.570 -0.055 0.000 4.124 91 I HA 0.204 4.337 4.170 -0.061 0.000 0.311 91 I C -0.383 175.797 176.117 0.106 0.000 1.259 91 I CA 0.045 61.417 61.300 0.121 0.000 1.315 91 I CB 0.262 38.388 38.000 0.211 0.000 1.223 91 I HN 0.900 nan 8.210 nan 0.000 0.441 92 Q N 0.530 120.350 119.800 0.034 0.000 2.702 92 Q HA 0.391 4.695 4.340 -0.061 0.000 0.289 92 Q C -1.307 174.768 176.000 0.126 0.000 0.923 92 Q CA -0.802 55.069 55.803 0.113 0.000 0.787 92 Q CB 1.318 30.076 28.738 0.034 0.000 1.476 92 Q HN 0.152 nan 8.270 nan 0.000 0.402 93 F N -1.116 118.907 119.950 0.123 0.000 2.599 93 F HA 0.926 5.421 4.527 -0.053 0.000 0.311 93 F C -1.042 174.731 175.800 -0.045 0.000 1.076 93 F CA -0.577 57.401 58.000 -0.036 0.000 0.937 93 F CB 1.929 40.870 39.000 -0.098 0.000 1.282 93 F HN 0.895 nan 8.300 nan 0.000 0.460 94 H N -0.362 118.759 119.070 0.086 0.000 2.960 94 H HA 0.643 5.165 4.556 -0.056 0.000 0.323 94 H C -2.275 172.846 175.328 -0.345 0.000 1.326 94 H CA -1.168 54.776 56.048 -0.173 0.000 1.124 94 H CB 1.736 31.403 29.762 -0.158 0.000 1.853 94 H HN 0.651 nan 8.280 nan 0.000 0.536 95 F N -0.133 119.702 119.950 -0.191 0.000 2.611 95 F HA 0.483 4.969 4.527 -0.069 0.000 0.324 95 F C 0.155 175.927 175.800 -0.046 0.000 1.061 95 F CA -0.677 57.314 58.000 -0.015 0.000 0.954 95 F CB 1.875 41.003 39.000 0.214 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N 0.220 119.582 119.070 0.487 0.000 2.589 96 H HA 0.358 4.880 4.556 -0.057 0.000 0.351 96 H C -1.469 174.141 175.328 0.470 0.000 1.074 96 H CA -0.927 55.297 56.048 0.293 0.000 1.203 96 H CB 2.027 31.927 29.762 0.230 0.000 1.558 96 H HN 0.829 nan 8.280 nan 0.000 0.522 97 W N 1.690 123.231 121.300 0.402 0.000 3.047 97 W HA 0.711 5.323 4.660 -0.080 0.000 0.341 97 W C -0.724 176.002 176.519 0.346 0.000 1.225 97 W CA -1.332 56.212 57.345 0.331 0.000 1.150 97 W CB 0.591 30.264 29.460 0.355 0.000 1.470 97 W HN 0.681 nan 8.180 nan 0.000 0.578 98 G N -0.278 108.802 108.800 0.467 0.000 2.820 98 G HA2 0.424 4.347 3.960 -0.061 0.000 0.291 98 G HA3 0.424 4.347 3.960 -0.061 0.000 0.291 98 G C 0.216 175.348 174.900 0.386 0.000 1.323 98 G CA -0.429 44.910 45.100 0.399 0.000 1.055 98 G HN 0.885 nan 8.290 nan 0.000 0.520 99 S N -1.497 114.387 115.700 0.307 0.000 2.496 99 S HA 0.272 4.706 4.470 -0.061 0.000 0.224 99 S C 0.677 175.385 174.600 0.181 0.000 0.996 99 S CA 0.154 58.497 58.200 0.238 0.000 0.927 99 S CB -0.269 63.051 63.200 0.199 0.000 0.774 99 S HN 0.303 nan 8.310 nan 0.000 0.524 100 L N 0.670 121.993 121.223 0.167 0.000 2.376 100 L HA 0.479 4.783 4.340 -0.061 0.000 0.258 100 L C -0.138 176.786 176.870 0.091 0.000 1.013 100 L CA -0.907 53.999 54.840 0.109 0.000 0.822 100 L CB 1.629 43.742 42.059 0.089 0.000 1.388 100 L HN -0.191 nan 8.230 nan 0.000 0.413 101 D N 1.240 121.674 120.400 0.056 0.000 2.311 101 D HA -0.093 4.510 4.640 -0.061 0.000 0.212 101 D C 1.705 178.014 176.300 0.015 0.000 0.972 101 D CA 1.282 55.305 54.000 0.038 0.000 0.887 101 D CB 0.095 40.906 40.800 0.019 0.000 0.915 101 D HN 0.800 nan 8.370 nan 0.000 0.497 102 G N -0.324 108.478 108.800 0.004 0.000 2.920 102 G HA2 -0.008 3.915 3.960 -0.061 0.000 0.208 102 G HA3 -0.008 3.915 3.960 -0.061 0.000 0.208 102 G C 0.427 175.279 174.900 -0.079 0.000 1.159 102 G CA -0.030 45.047 45.100 -0.039 0.000 0.784 102 G HN 0.367 nan 8.290 nan 0.000 0.535 103 Q N -3.302 116.459 119.800 -0.065 0.000 2.511 103 Q HA 0.625 4.928 4.340 -0.061 0.000 0.289 103 Q C 0.113 175.982 176.000 -0.218 0.000 1.021 103 Q CA -0.565 55.111 55.803 -0.213 0.000 0.785 103 Q CB 1.651 30.313 28.738 -0.127 0.000 1.472 103 Q HN 0.331 nan 8.270 nan 0.000 0.411 104 G N 0.513 108.937 108.800 -0.627 0.000 3.211 104 G HA2 -0.168 3.755 3.960 -0.061 0.000 0.202 104 G HA3 -0.168 3.755 3.960 -0.061 0.000 0.202 104 G C 0.083 174.833 174.900 -0.249 0.000 1.035 104 G CA 0.066 44.952 45.100 -0.357 0.000 0.846 104 G HN 1.106 nan 8.290 nan 0.000 0.464 105 S N 0.499 116.106 115.700 -0.154 0.000 2.603 105 S HA 0.600 5.033 4.470 -0.061 0.000 0.268 105 S C 0.837 175.444 174.600 0.011 0.000 1.317 105 S CA 0.624 58.898 58.200 0.123 0.000 1.012 105 S CB 2.065 65.490 63.200 0.375 0.000 0.926 105 S HN 0.379 nan 8.310 nan 0.000 0.539 106 E N 0.663 120.978 120.200 0.191 0.000 2.079 106 E HA 0.042 4.356 4.350 -0.061 0.000 0.191 106 E C -0.098 176.524 176.600 0.037 0.000 0.961 106 E CA 0.466 56.936 56.400 0.116 0.000 0.823 106 E CB -0.187 29.555 29.700 0.070 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.647 119.847 119.070 0.218 0.000 2.607 107 H HA 0.159 4.678 4.556 -0.062 0.000 0.367 107 H C 0.077 175.567 175.328 0.269 0.000 1.181 107 H CA 0.443 56.621 56.048 0.218 0.000 1.402 107 H CB 0.968 30.906 29.762 0.293 0.000 1.474 107 H HN 0.027 nan 8.280 nan 0.000 0.596 108 T N -1.249 113.431 114.554 0.211 0.000 2.906 108 T HA 0.611 4.924 4.350 -0.061 0.000 0.295 108 T C -0.936 173.753 174.700 -0.019 0.000 1.075 108 T CA -1.019 61.098 62.100 0.028 0.000 1.005 108 T CB 1.185 70.017 68.868 -0.060 0.000 1.136 108 T HN 0.275 nan 8.240 nan 0.000 0.498 109 V N 2.377 122.221 119.914 -0.116 0.000 2.350 109 V HA 0.364 4.448 4.120 -0.061 0.000 0.285 109 V C -0.397 175.616 176.094 -0.136 0.000 1.014 109 V CA -0.620 61.594 62.300 -0.142 0.000 0.831 109 V CB 0.779 32.562 31.823 -0.068 0.000 1.000 109 V HN 1.122 nan 8.190 nan 0.000 0.433 110 D N 4.799 125.119 120.400 -0.133 0.000 2.708 110 D HA -0.180 4.423 4.640 -0.061 0.000 0.236 110 D C 1.064 177.313 176.300 -0.085 0.000 1.146 110 D CA 0.980 54.930 54.000 -0.083 0.000 0.662 110 D CB -0.414 40.362 40.800 -0.040 0.000 1.059 110 D HN 0.853 nan 8.370 nan 0.000 0.428 111 K N -2.787 117.554 120.400 -0.098 0.000 3.547 111 K HA -0.263 4.020 4.320 -0.061 0.000 0.309 111 K C 0.573 177.090 176.600 -0.138 0.000 1.324 111 K CA 1.340 57.568 56.287 -0.098 0.000 0.988 111 K CB -1.364 31.092 32.500 -0.073 0.000 1.261 111 K HN 0.575 nan 8.250 nan 0.000 0.444 112 K N 2.455 122.744 120.400 -0.186 0.000 2.339 112 K HA 0.150 4.434 4.320 -0.061 0.000 0.286 112 K C -0.404 175.966 176.600 -0.384 0.000 1.050 112 K CA 0.024 56.135 56.287 -0.294 0.000 0.956 112 K CB 0.569 32.851 32.500 -0.364 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.267 123.441 120.400 -0.375 0.000 2.138 113 K HA 0.224 4.507 4.320 -0.061 0.000 0.263 113 K C -0.975 175.366 176.600 -0.432 0.000 0.965 113 K CA -0.673 55.409 56.287 -0.341 0.000 0.868 113 K CB 0.982 33.304 32.500 -0.295 0.000 1.083 113 K HN 0.390 nan 8.250 nan 0.000 0.443 114 Y N -0.297 119.897 120.300 -0.177 0.000 2.519 114 Y HA 0.246 4.759 4.550 -0.062 0.000 0.324 114 Y C 1.269 177.152 175.900 -0.028 0.000 1.214 114 Y CA -0.352 57.696 58.100 -0.086 0.000 1.260 114 Y CB 1.339 39.781 38.460 -0.029 0.000 1.311 114 Y HN 0.740 nan 8.280 nan 0.000 0.505 115 A N 0.889 123.835 122.820 0.210 0.000 2.015 115 A HA 0.372 4.656 4.320 -0.061 0.000 0.219 115 A C 0.737 178.455 177.584 0.223 0.000 1.163 115 A CA 1.631 53.758 52.037 0.150 0.000 0.646 115 A CB -0.509 18.559 19.000 0.114 0.000 0.806 115 A HN 0.770 nan 8.150 nan 0.000 0.448 116 A N -1.744 121.257 122.820 0.302 0.000 2.566 116 A HA 0.652 4.935 4.320 -0.061 0.000 0.290 116 A C -1.053 176.788 177.584 0.428 0.000 1.071 116 A CA -0.240 52.040 52.037 0.405 0.000 0.658 116 A CB 0.687 19.961 19.000 0.457 0.000 1.285 116 A HN 0.217 nan 8.150 nan 0.000 0.427 117 E N 0.075 120.542 120.200 0.446 0.000 2.290 117 E HA 0.518 4.832 4.350 -0.061 0.000 0.274 117 E C -1.985 174.719 176.600 0.173 0.000 0.889 117 E CA -0.650 55.929 56.400 0.300 0.000 0.760 117 E CB 1.763 31.620 29.700 0.262 0.000 1.206 117 E HN 0.765 nan 8.360 nan 0.000 0.419 118 L N 4.592 125.849 121.223 0.056 0.000 2.289 118 L HA 0.430 4.733 4.340 -0.061 0.000 0.285 118 L C -1.473 175.322 176.870 -0.125 0.000 1.049 118 L CA -0.076 54.610 54.840 -0.256 0.000 0.804 118 L CB 0.992 42.883 42.059 -0.280 0.000 1.195 118 L HN 0.631 nan 8.230 nan 0.000 0.428 119 H N 5.453 124.340 119.070 -0.305 0.000 2.646 119 H HA 0.479 4.998 4.556 -0.062 0.000 0.328 119 H C -1.097 174.105 175.328 -0.210 0.000 0.998 119 H CA -0.850 55.082 56.048 -0.193 0.000 1.225 119 H CB 1.515 31.161 29.762 -0.194 0.000 1.457 119 H HN 0.491 nan 8.280 nan 0.000 0.505 120 L N 4.613 125.864 121.223 0.047 0.000 2.262 120 L HA 0.257 4.560 4.340 -0.061 0.000 0.288 120 L C -0.458 176.393 176.870 -0.031 0.000 1.035 120 L CA -0.671 54.174 54.840 0.008 0.000 0.820 120 L CB 1.246 43.345 42.059 0.068 0.000 1.204 120 L HN 0.374 nan 8.230 nan 0.000 0.424 121 V N 2.903 122.769 119.914 -0.080 0.000 2.432 121 V HA 0.322 4.405 4.120 -0.061 0.000 0.275 121 V C -0.428 175.597 176.094 -0.116 0.000 1.043 121 V CA -0.573 61.730 62.300 0.004 0.000 0.925 121 V CB 0.682 32.591 31.823 0.144 0.000 0.985 121 V HN 0.621 nan 8.190 nan 0.000 0.466 122 H N 3.533 122.690 119.070 0.144 0.000 2.690 122 H HA 0.637 5.158 4.556 -0.059 0.000 0.368 122 H C -0.690 174.872 175.328 0.389 0.000 1.150 122 H CA -0.682 55.478 56.048 0.187 0.000 1.174 122 H CB 1.553 31.377 29.762 0.103 0.000 1.684 122 H HN 0.786 nan 8.280 nan 0.000 0.538 123 W N 1.195 122.724 121.300 0.380 0.000 2.689 123 W HA 0.427 5.049 4.660 -0.062 0.000 0.340 123 W C -0.642 175.889 176.519 0.020 0.000 1.060 123 W CA -0.935 56.574 57.345 0.273 0.000 1.218 123 W CB 0.936 30.561 29.460 0.275 0.000 1.410 123 W HN 0.454 nan 8.180 nan 0.000 0.528 124 N N 3.177 121.855 118.700 -0.037 0.000 2.427 124 N HA -0.016 4.687 4.740 -0.061 0.000 0.269 124 N C 0.667 176.097 175.510 -0.134 0.000 1.235 124 N CA 0.591 53.267 53.050 -0.622 0.000 0.934 124 N CB 0.817 39.008 38.487 -0.493 0.000 1.121 124 N HN 0.536 nan 8.380 nan 0.000 0.480 128 Y N 1.957 122.307 120.300 0.082 0.000 2.493 128 Y HA 0.367 4.880 4.550 -0.061 0.000 0.275 128 Y C 1.748 177.699 175.900 0.084 0.000 1.183 128 Y CA 0.513 58.650 58.100 0.062 0.000 1.258 128 Y CB 0.888 39.365 38.460 0.029 0.000 1.108 128 Y HN 0.516 nan 8.280 nan 0.000 0.521 129 G N 0.890 109.872 108.800 0.304 0.000 4.148 129 G HA2 -0.371 3.552 3.960 -0.061 0.000 0.221 129 G HA3 -0.371 3.552 3.960 -0.061 0.000 0.221 129 G C -0.064 174.920 174.900 0.141 0.000 1.373 129 G CA 0.704 45.948 45.100 0.241 0.000 0.940 129 G HN 0.503 nan 8.290 nan 0.000 0.610 130 D N -1.438 118.802 120.400 -0.268 0.000 2.570 130 D HA 0.614 5.218 4.640 -0.061 0.000 0.244 130 D C 0.633 176.365 176.300 -0.947 0.000 1.178 130 D CA -0.366 53.139 54.000 -0.825 0.000 0.881 130 D CB 0.427 41.019 40.800 -0.347 0.000 1.453 130 D HN 0.287 nan 8.370 nan 0.000 0.447 131 F N 1.275 120.426 119.950 -1.332 0.000 2.091 131 F HA 0.001 4.494 4.527 -0.057 0.000 0.299 131 F C 2.220 177.787 175.800 -0.388 0.000 1.103 131 F CA 2.572 60.056 58.000 -0.860 0.000 1.228 131 F CB -0.527 38.087 39.000 -0.644 0.000 0.984 131 F HN 0.543 nan 8.300 nan 0.000 0.477 132 G N 0.215 108.862 108.800 -0.254 0.000 2.442 132 G HA2 -0.257 3.666 3.960 -0.061 0.000 0.219 132 G HA3 -0.257 3.666 3.960 -0.061 0.000 0.219 132 G C 1.740 176.476 174.900 -0.274 0.000 1.141 132 G CA 0.887 45.852 45.100 -0.225 0.000 0.763 132 G HN 0.218 nan 8.290 nan 0.000 0.554 133 K N 0.734 120.982 120.400 -0.253 0.000 2.137 133 K HA 0.239 4.522 4.320 -0.061 0.000 0.202 133 K C 2.829 179.236 176.600 -0.321 0.000 1.052 133 K CA 0.935 57.093 56.287 -0.216 0.000 0.961 133 K CB -0.735 31.701 32.500 -0.107 0.000 0.741 133 K HN 0.243 nan 8.250 nan 0.000 0.452 134 A N 1.633 124.265 122.820 -0.315 0.000 1.933 134 A HA -0.131 4.152 4.320 -0.061 0.000 0.218 134 A C 2.228 179.576 177.584 -0.393 0.000 1.175 134 A CA 1.928 53.783 52.037 -0.303 0.000 0.628 134 A CB -0.837 18.148 19.000 -0.025 0.000 0.814 134 A HN 0.148 nan 8.150 nan 0.000 0.444 135 V N -2.625 116.994 119.914 -0.492 0.000 3.241 135 V HA -0.148 3.936 4.120 -0.061 0.000 0.269 135 V C 1.428 177.353 176.094 -0.282 0.000 1.151 135 V CA 1.832 63.883 62.300 -0.415 0.000 1.158 135 V CB -1.034 30.483 31.823 -0.509 0.000 0.764 135 V HN 0.645 nan 8.190 nan 0.000 0.508 136 Q N -0.001 119.620 119.800 -0.297 0.000 2.280 136 Q HA 0.260 4.563 4.340 -0.061 0.000 0.201 136 Q C -0.105 175.744 176.000 -0.252 0.000 0.890 136 Q CA -0.038 55.628 55.803 -0.228 0.000 0.947 136 Q CB 0.403 29.022 28.738 -0.199 0.000 1.081 136 Q HN 0.631 nan 8.270 nan 0.000 0.502 137 Q N 0.457 120.059 119.800 -0.331 0.000 2.345 137 Q HA 0.225 4.529 4.340 -0.061 0.000 0.268 137 Q C -1.929 173.984 176.000 -0.145 0.000 1.054 137 Q CA -2.194 53.415 55.803 -0.323 0.000 0.835 137 Q CB 1.476 29.761 28.738 -0.755 0.000 1.339 137 Q HN -0.090 nan 8.270 nan 0.000 0.447 138 P HA -0.115 nan 4.420 nan 0.000 0.223 138 P C 0.090 177.419 177.300 0.048 0.000 1.151 138 P CA 1.219 64.321 63.100 0.005 0.000 0.787 138 P CB 0.446 32.160 31.700 0.025 0.000 0.788 139 D N -1.428 119.034 120.400 0.104 0.000 2.696 139 D HA 0.134 4.737 4.640 -0.061 0.000 0.269 139 D C 1.485 177.977 176.300 0.320 0.000 1.319 139 D CA -0.464 53.657 54.000 0.201 0.000 0.826 139 D CB -0.789 40.147 40.800 0.227 0.000 1.086 139 D HN 0.001 nan 8.370 nan 0.000 0.481 140 G N 0.327 109.231 108.800 0.174 0.000 2.408 140 G HA2 0.113 4.036 3.960 -0.061 0.000 0.215 140 G HA3 0.113 4.036 3.960 -0.061 0.000 0.215 140 G C 0.680 175.755 174.900 0.291 0.000 1.156 140 G CA 0.275 45.480 45.100 0.176 0.000 0.793 140 G HN 0.274 nan 8.290 nan 0.000 0.535 141 L N -0.003 121.360 121.223 0.233 0.000 2.333 141 L HA 0.729 5.032 4.340 -0.061 0.000 0.269 141 L C -0.651 176.285 176.870 0.111 0.000 1.010 141 L CA -1.072 53.912 54.840 0.240 0.000 0.818 141 L CB 2.428 44.525 42.059 0.064 0.000 1.306 141 L HN 0.051 nan 8.230 nan 0.000 0.430 142 A N 2.436 125.272 122.820 0.027 0.000 2.457 142 A HA 0.657 4.941 4.320 -0.061 0.000 0.283 142 A C -1.047 176.397 177.584 -0.233 0.000 1.166 142 A CA -0.392 51.445 52.037 -0.333 0.000 0.740 142 A CB 1.222 19.727 19.000 -0.825 0.000 1.181 142 A HN 0.330 nan 8.150 nan 0.000 0.446 143 V N 3.266 122.906 119.914 -0.457 0.000 2.394 143 V HA 0.366 4.449 4.120 -0.061 0.000 0.282 143 V C -0.257 175.668 176.094 -0.282 0.000 1.031 143 V CA -0.508 61.526 62.300 -0.444 0.000 0.881 143 V CB 1.306 32.477 31.823 -1.087 0.000 0.982 143 V HN 0.782 nan 8.190 nan 0.000 0.451 144 L N 5.213 126.407 121.223 -0.048 0.000 2.260 144 L HA 0.757 5.061 4.340 -0.061 0.000 0.289 144 L C 0.604 177.528 176.870 0.090 0.000 1.057 144 L CA 0.433 55.270 54.840 -0.005 0.000 0.811 144 L CB 0.829 42.907 42.059 0.032 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 5.729 114.603 108.800 0.124 0.000 2.335 145 G HA2 0.620 4.543 3.960 -0.061 0.000 0.316 145 G HA3 0.620 4.543 3.960 -0.061 0.000 0.316 145 G C -1.133 173.705 174.900 -0.102 0.000 1.129 145 G CA -0.331 44.865 45.100 0.160 0.000 0.899 145 G HN 0.456 nan 8.290 nan 0.000 0.448 146 I N 1.799 122.302 120.570 -0.111 0.000 2.466 146 I HA 0.402 4.535 4.170 -0.061 0.000 0.289 146 I C -0.699 175.319 176.117 -0.165 0.000 1.026 146 I CA -0.688 60.512 61.300 -0.167 0.000 1.078 146 I CB 1.729 39.702 38.000 -0.045 0.000 1.249 146 I HN 0.268 nan 8.210 nan 0.000 0.429 147 F N 5.856 125.776 119.950 -0.049 0.000 2.389 147 F HA 0.525 5.015 4.527 -0.062 0.000 0.337 147 F C -0.059 175.670 175.800 -0.119 0.000 1.112 147 F CA -0.481 57.404 58.000 -0.191 0.000 1.192 147 F CB 0.638 39.180 39.000 -0.762 0.000 1.185 147 F HN 0.115 nan 8.300 nan 0.000 0.552 148 L N 3.109 124.461 121.223 0.214 0.000 2.362 148 L HA 0.470 4.773 4.340 -0.061 0.000 0.275 148 L C -0.451 176.545 176.870 0.209 0.000 0.998 148 L CA -0.699 54.251 54.840 0.184 0.000 0.820 148 L CB 1.873 44.059 42.059 0.211 0.000 1.270 148 L HN 0.607 nan 8.230 nan 0.000 0.415 149 K N 1.945 122.446 120.400 0.169 0.000 2.328 149 K HA 0.789 5.072 4.320 -0.061 0.000 0.246 149 K C -1.246 175.408 176.600 0.089 0.000 0.955 149 K CA -0.898 55.502 56.287 0.188 0.000 0.817 149 K CB 2.064 34.701 32.500 0.229 0.000 1.208 149 K HN 0.176 nan 8.250 nan 0.000 0.432 150 V N 2.119 122.069 119.914 0.060 0.000 2.488 150 V HA 0.450 4.533 4.120 -0.061 0.000 0.277 150 V C 0.631 176.735 176.094 0.017 0.000 1.046 150 V CA 0.852 63.161 62.300 0.015 0.000 0.986 150 V CB 0.297 32.121 31.823 0.000 0.000 0.989 150 V HN 1.110 nan 8.190 nan 0.000 0.475 151 G N 3.654 112.457 108.800 0.006 0.000 3.074 151 G HA2 0.189 4.112 3.960 -0.061 0.000 0.127 151 G HA3 0.189 4.112 3.960 -0.061 0.000 0.127 151 G C -0.238 174.663 174.900 0.001 0.000 1.216 151 G CA -0.107 44.998 45.100 0.008 0.000 1.390 151 G HN 0.546 nan 8.290 nan 0.000 0.676 152 S N 0.844 116.548 115.700 0.007 0.000 2.592 152 S HA 0.606 5.040 4.470 -0.061 0.000 0.271 152 S C 0.639 175.240 174.600 0.001 0.000 1.326 152 S CA 0.227 58.429 58.200 0.004 0.000 1.024 152 S CB 1.283 64.488 63.200 0.009 0.000 0.921 152 S HN 1.170 nan 8.310 nan 0.000 0.527 153 A N 1.863 124.682 122.820 -0.001 0.000 2.407 153 A HA 0.417 4.700 4.320 -0.061 0.000 0.248 153 A C 0.146 177.739 177.584 0.015 0.000 1.082 153 A CA -0.218 51.818 52.037 -0.002 0.000 0.785 153 A CB 0.052 19.050 19.000 -0.003 0.000 1.020 153 A HN 0.583 nan 8.150 nan 0.000 0.489 154 K N 3.101 123.515 120.400 0.024 0.000 2.299 154 K HA 0.438 4.722 4.320 -0.061 0.000 0.268 154 K C -2.271 174.369 176.600 0.068 0.000 1.075 154 K CA -2.141 54.176 56.287 0.051 0.000 0.936 154 K CB 0.967 33.510 32.500 0.072 0.000 1.228 154 K HN 0.299 nan 8.250 nan 0.000 0.454 155 P HA -0.175 nan 4.420 nan 0.000 0.215 155 P C 0.911 178.274 177.300 0.105 0.000 1.163 155 P CA 1.468 64.608 63.100 0.067 0.000 0.894 155 P CB 0.197 31.925 31.700 0.047 0.000 0.791 156 G N -1.005 107.862 108.800 0.113 0.000 2.586 156 G HA2 -0.192 3.732 3.960 -0.061 0.000 0.215 156 G HA3 -0.192 3.732 3.960 -0.061 0.000 0.215 156 G C 1.272 176.364 174.900 0.319 0.000 1.128 156 G CA 0.247 45.441 45.100 0.158 0.000 0.774 156 G HN 0.253 nan 8.290 nan 0.000 0.543 157 L N -0.628 120.761 121.223 0.277 0.000 2.513 157 L HA 0.344 4.647 4.340 -0.061 0.000 0.222 157 L C 2.422 179.449 176.870 0.262 0.000 1.096 157 L CA 0.844 55.884 54.840 0.333 0.000 0.857 157 L CB 0.120 42.325 42.059 0.243 0.000 1.026 157 L HN 0.138 nan 8.230 nan 0.000 0.469 158 Q N 0.414 120.331 119.800 0.195 0.000 2.135 158 Q HA -0.237 4.067 4.340 -0.061 0.000 0.204 158 Q C 2.045 178.144 176.000 0.165 0.000 0.981 158 Q CA 1.884 57.769 55.803 0.138 0.000 0.856 158 Q CB -0.095 28.702 28.738 0.098 0.000 0.902 158 Q HN 0.470 nan 8.270 nan 0.000 0.425 159 K N -1.090 119.468 120.400 0.263 0.000 2.147 159 K HA -0.099 4.184 4.320 -0.061 0.000 0.205 159 K C 1.916 178.697 176.600 0.302 0.000 1.049 159 K CA 1.357 57.824 56.287 0.300 0.000 0.936 159 K CB -0.016 32.732 32.500 0.414 0.000 0.722 159 K HN 0.091 nan 8.250 nan 0.000 0.446 160 V N 1.174 121.228 119.914 0.232 0.000 2.379 160 V HA -0.194 3.889 4.120 -0.061 0.000 0.245 160 V C 2.340 178.335 176.094 -0.165 0.000 1.044 160 V CA 1.680 63.949 62.300 -0.051 0.000 1.036 160 V CB -0.315 31.510 31.823 0.003 0.000 0.664 160 V HN 0.206 nan 8.190 nan 0.000 0.453 161 V N -1.682 118.214 119.914 -0.031 0.000 2.515 161 V HA -0.187 3.896 4.120 -0.061 0.000 0.250 161 V C 1.985 178.024 176.094 -0.093 0.000 1.058 161 V CA 2.139 64.399 62.300 -0.067 0.000 1.064 161 V CB -0.896 30.931 31.823 0.006 0.000 0.675 161 V HN 0.443 nan 8.190 nan 0.000 0.461 162 D N 1.118 121.497 120.400 -0.035 0.000 2.264 162 D HA -0.062 4.542 4.640 -0.061 0.000 0.208 162 D C 2.064 178.330 176.300 -0.057 0.000 0.966 162 D CA 1.789 55.773 54.000 -0.028 0.000 0.864 162 D CB 0.273 41.085 40.800 0.020 0.000 0.933 162 D HN 0.674 nan 8.370 nan 0.000 0.499 163 V N -1.952 117.902 119.914 -0.100 0.000 3.650 163 V HA 0.112 4.196 4.120 -0.061 0.000 0.271 163 V C 2.143 178.096 176.094 -0.235 0.000 1.281 163 V CA 0.148 62.369 62.300 -0.132 0.000 1.120 163 V CB -0.593 31.165 31.823 -0.108 0.000 0.856 163 V HN 0.021 nan 8.190 nan 0.000 0.443 164 L N 0.408 121.445 121.223 -0.311 0.000 2.127 164 L HA -0.146 4.158 4.340 -0.061 0.000 0.211 164 L C 2.464 179.197 176.870 -0.228 0.000 1.089 164 L CA 1.998 56.615 54.840 -0.372 0.000 0.757 164 L CB -0.875 40.930 42.059 -0.424 0.000 0.899 164 L HN 0.373 nan 8.230 nan 0.000 0.434 165 D N -0.109 120.197 120.400 -0.157 0.000 2.182 165 D HA -0.155 4.448 4.640 -0.061 0.000 0.201 165 D C 2.211 178.454 176.300 -0.095 0.000 0.986 165 D CA 1.828 55.765 54.000 -0.105 0.000 0.847 165 D CB 0.036 40.791 40.800 -0.075 0.000 0.942 165 D HN 0.448 nan 8.370 nan 0.000 0.467 166 S N 0.562 116.198 115.700 -0.107 0.000 2.562 166 S HA -0.009 4.424 4.470 -0.061 0.000 0.221 166 S C 1.502 176.044 174.600 -0.097 0.000 0.975 166 S CA -0.191 57.957 58.200 -0.088 0.000 0.918 166 S CB -0.435 62.721 63.200 -0.075 0.000 0.772 166 S HN 0.437 nan 8.310 nan 0.000 0.531 167 I N -2.455 118.038 120.570 -0.129 0.000 3.083 167 I HA 0.504 4.637 4.170 -0.061 0.000 0.336 167 I C 0.943 176.998 176.117 -0.104 0.000 1.497 167 I CA -0.774 60.455 61.300 -0.118 0.000 0.936 167 I CB 0.481 38.389 38.000 -0.154 0.000 1.671 167 I HN -0.062 nan 8.210 nan 0.000 0.535 168 K N 1.776 122.125 120.400 -0.085 0.000 2.063 168 K HA -0.066 4.218 4.320 -0.061 0.000 0.208 168 K C 0.850 177.426 176.600 -0.040 0.000 1.048 168 K CA 1.992 58.240 56.287 -0.065 0.000 0.928 168 K CB 0.073 32.542 32.500 -0.051 0.000 0.713 168 K HN 0.711 nan 8.250 nan 0.000 0.442 169 T N -1.341 113.192 114.554 -0.034 0.000 2.945 169 T HA 0.228 4.541 4.350 -0.061 0.000 0.286 169 T C -0.515 174.170 174.700 -0.024 0.000 1.025 169 T CA -1.084 61.004 62.100 -0.020 0.000 1.039 169 T CB 1.790 70.649 68.868 -0.014 0.000 1.068 169 T HN 0.083 nan 8.240 nan 0.000 0.497 170 K N 0.226 120.615 120.400 -0.019 0.000 2.511 170 K HA 0.297 4.580 4.320 -0.061 0.000 0.280 170 K C 1.389 177.963 176.600 -0.042 0.000 1.008 170 K CA 1.262 57.525 56.287 -0.040 0.000 1.050 170 K CB -0.664 31.805 32.500 -0.052 0.000 0.889 170 K HN 1.082 nan 8.250 nan 0.000 0.484 171 G N 3.270 112.041 108.800 -0.048 0.000 2.279 171 G HA2 -0.203 3.721 3.960 -0.061 0.000 0.223 171 G HA3 -0.203 3.721 3.960 -0.061 0.000 0.223 171 G C -0.354 174.524 174.900 -0.037 0.000 1.015 171 G CA -0.277 44.799 45.100 -0.041 0.000 0.621 171 G HN 0.557 nan 8.290 nan 0.000 0.506 172 K N 1.690 122.066 120.400 -0.039 0.000 2.382 172 K HA 0.523 4.807 4.320 -0.061 0.000 0.275 172 K C 0.455 177.024 176.600 -0.052 0.000 1.009 172 K CA 0.821 57.081 56.287 -0.044 0.000 0.970 172 K CB 1.372 33.843 32.500 -0.050 0.000 0.934 172 K HN 0.909 nan 8.250 nan 0.000 0.479 173 S N -0.255 115.414 115.700 -0.052 0.000 2.564 173 S HA 0.845 5.278 4.470 -0.061 0.000 0.274 173 S C -1.209 173.358 174.600 -0.054 0.000 1.124 173 S CA -0.949 57.216 58.200 -0.058 0.000 0.869 173 S CB 2.239 65.412 63.200 -0.046 0.000 1.105 173 S HN 0.656 nan 8.310 nan 0.000 0.472 174 A N 1.159 123.944 122.820 -0.059 0.000 2.572 174 A HA 0.737 5.020 4.320 -0.061 0.000 0.295 174 A C -1.507 176.078 177.584 0.001 0.000 1.072 174 A CA -0.889 51.127 52.037 -0.034 0.000 0.691 174 A CB 0.896 19.868 19.000 -0.047 0.000 1.291 174 A HN 0.814 nan 8.150 nan 0.000 0.404 175 D N 0.147 120.562 120.400 0.024 0.000 2.424 175 D HA 0.421 5.024 4.640 -0.061 0.000 0.244 175 D C -0.981 175.403 176.300 0.140 0.000 1.134 175 D CA 1.339 55.367 54.000 0.046 0.000 0.881 175 D CB 0.419 41.230 40.800 0.019 0.000 1.191 175 D HN 0.326 nan 8.370 nan 0.000 0.445 176 F N 2.216 122.109 119.950 -0.094 0.000 3.050 176 F HA 0.197 4.694 4.527 -0.050 0.000 0.382 176 F C -0.493 175.254 175.800 -0.089 0.000 1.246 176 F CA -0.564 57.376 58.000 -0.100 0.000 1.217 176 F CB 0.476 39.380 39.000 -0.159 0.000 1.795 176 F HN 0.265 nan 8.300 nan 0.000 0.622 177 T N -0.579 113.836 114.554 -0.231 0.000 2.944 177 T HA 0.402 4.715 4.350 -0.061 0.000 0.284 177 T C 0.248 174.801 174.700 -0.245 0.000 1.010 177 T CA -0.462 61.517 62.100 -0.202 0.000 1.025 177 T CB 1.414 70.219 68.868 -0.104 0.000 1.079 177 T HN 0.487 nan 8.240 nan 0.000 0.516 178 N N -1.064 117.549 118.700 -0.144 0.000 2.735 178 N HA -0.176 4.527 4.740 -0.061 0.000 0.248 178 N C -1.133 174.320 175.510 -0.095 0.000 1.083 178 N CA 0.471 53.462 53.050 -0.098 0.000 0.703 178 N CB -1.718 36.717 38.487 -0.085 0.000 1.005 178 N HN 0.637 nan 8.380 nan 0.000 0.550 179 F N 1.324 121.127 119.950 -0.245 0.000 2.408 179 F HA 0.369 4.864 4.527 -0.053 0.000 0.344 179 F C 0.130 175.981 175.800 0.084 0.000 1.112 179 F CA -1.206 56.708 58.000 -0.142 0.000 1.096 179 F CB 0.874 39.768 39.000 -0.177 0.000 1.129 179 F HN -0.039 nan 8.300 nan 0.000 0.486 180 D N 8.500 128.462 120.400 -0.731 0.000 2.396 180 D HA 0.241 4.844 4.640 -0.061 0.000 0.225 180 D C -1.716 174.244 176.300 -0.567 0.000 1.121 180 D CA -2.235 51.512 54.000 -0.423 0.000 0.853 180 D CB 1.693 42.332 40.800 -0.269 0.000 1.043 180 D HN 0.327 nan 8.370 nan 0.000 0.500 181 P HA -0.076 nan 4.420 nan 0.000 0.230 181 P C 1.027 178.363 177.300 0.059 0.000 1.158 181 P CA 0.354 63.477 63.100 0.038 0.000 0.769 181 P CB 0.456 32.161 31.700 0.009 0.000 0.807 182 R N -0.182 120.363 120.500 0.075 0.000 2.241 182 R HA -0.002 4.302 4.340 -0.061 0.000 0.224 182 R C 2.443 178.754 176.300 0.019 0.000 1.101 182 R CA 1.170 57.326 56.100 0.092 0.000 0.995 182 R CB -0.883 29.455 30.300 0.064 0.000 0.870 182 R HN 0.243 nan 8.270 nan 0.000 0.463 183 G N 0.204 108.982 108.800 -0.037 0.000 2.744 183 G HA2 -0.098 3.826 3.960 -0.061 0.000 0.211 183 G HA3 -0.098 3.826 3.960 -0.061 0.000 0.211 183 G C 1.154 176.087 174.900 0.054 0.000 1.143 183 G CA 0.105 45.200 45.100 -0.009 0.000 0.788 183 G HN 0.178 nan 8.290 nan 0.000 0.534 184 L N -0.060 121.202 121.223 0.066 0.000 2.585 184 L HA 0.372 4.675 4.340 -0.061 0.000 0.226 184 L C 0.621 177.521 176.870 0.051 0.000 1.113 184 L CA -0.226 54.665 54.840 0.085 0.000 0.876 184 L CB 0.041 42.130 42.059 0.049 0.000 1.072 184 L HN 0.054 nan 8.230 nan 0.000 0.468 185 L N 1.618 122.862 121.223 0.036 0.000 2.395 185 L HA 0.310 4.613 4.340 -0.061 0.000 0.269 185 L C -1.784 175.089 176.870 0.005 0.000 1.133 185 L CA -1.715 53.133 54.840 0.013 0.000 0.812 185 L CB 0.367 42.425 42.059 -0.003 0.000 1.125 185 L HN -0.130 nan 8.230 nan 0.000 0.452 186 P HA 0.112 nan 4.420 nan 0.000 0.282 186 P C 0.137 177.420 177.300 -0.028 0.000 1.287 186 P CA -0.486 62.606 63.100 -0.013 0.000 0.792 186 P CB 1.123 32.810 31.700 -0.021 0.000 1.163 187 E N -0.398 119.783 120.200 -0.031 0.000 2.047 187 E HA -0.075 4.239 4.350 -0.061 0.000 0.191 187 E C 0.719 177.287 176.600 -0.053 0.000 0.987 187 E CA 0.818 57.195 56.400 -0.038 0.000 0.799 187 E CB -0.067 29.612 29.700 -0.035 0.000 0.752 187 E HN 0.373 nan 8.360 nan 0.000 0.449 188 S N -0.746 114.912 115.700 -0.071 0.000 2.578 188 S HA 0.290 4.723 4.470 -0.061 0.000 0.283 188 S C 0.304 174.850 174.600 -0.091 0.000 1.195 188 S CA -0.696 57.449 58.200 -0.093 0.000 1.050 188 S CB 0.941 64.059 63.200 -0.138 0.000 1.012 188 S HN 0.258 nan 8.310 nan 0.000 0.511 189 L N 2.511 123.690 121.223 -0.074 0.000 2.818 189 L HA 0.324 4.628 4.340 -0.061 0.000 0.243 189 L C -0.180 176.707 176.870 0.030 0.000 1.185 189 L CA -0.293 54.529 54.840 -0.029 0.000 0.988 189 L CB 0.000 42.049 42.059 -0.017 0.000 1.292 189 L HN 0.549 nan 8.230 nan 0.000 0.519 190 D N 1.308 121.635 120.400 -0.121 0.000 2.443 190 D HA 0.201 4.804 4.640 -0.061 0.000 0.239 190 D C -0.473 175.713 176.300 -0.190 0.000 1.136 190 D CA 0.794 54.653 54.000 -0.235 0.000 0.879 190 D CB 0.776 41.211 40.800 -0.609 0.000 1.195 190 D HN 0.117 nan 8.370 nan 0.000 0.443 191 Y N -1.508 118.712 120.300 -0.134 0.000 2.638 191 Y HA 0.582 5.096 4.550 -0.061 0.000 0.335 191 Y C -1.344 174.512 175.900 -0.074 0.000 1.155 191 Y CA -1.464 56.545 58.100 -0.151 0.000 1.046 191 Y CB 0.911 39.345 38.460 -0.044 0.000 1.303 191 Y HN 0.229 nan 8.280 nan 0.000 0.460 192 W N 0.579 122.149 121.300 0.451 0.000 2.578 192 W HA 0.669 5.292 4.660 -0.063 0.000 0.353 192 W C -0.638 176.151 176.519 0.451 0.000 1.088 192 W CA -0.742 56.811 57.345 0.347 0.000 1.235 192 W CB 2.136 31.761 29.460 0.275 0.000 1.362 192 W HN 0.717 nan 8.180 nan 0.000 0.592 193 T N 1.674 116.596 114.554 0.614 0.000 2.982 193 T HA 0.599 4.912 4.350 -0.061 0.000 0.321 193 T C -1.811 173.160 174.700 0.452 0.000 1.229 193 T CA -0.282 62.097 62.100 0.464 0.000 1.044 193 T CB 1.199 70.283 68.868 0.360 0.000 1.184 193 T HN 0.336 nan 8.240 nan 0.000 0.477 194 Y N 1.965 122.412 120.300 0.246 0.000 2.624 194 Y HA 0.790 5.303 4.550 -0.062 0.000 0.334 194 Y C -3.256 172.783 175.900 0.232 0.000 1.155 194 Y CA -2.561 55.660 58.100 0.200 0.000 1.046 194 Y CB 0.750 39.312 38.460 0.170 0.000 1.316 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.483 nan 4.420 nan 0.000 0.287 195 P C -0.473 176.908 177.300 0.136 0.000 1.281 195 P CA 0.418 63.560 63.100 0.071 0.000 0.781 195 P CB 1.865 33.637 31.700 0.120 0.000 0.903 196 G N 1.887 110.763 108.800 0.126 0.000 2.976 196 G HA2 0.658 4.581 3.960 -0.061 0.000 0.276 196 G HA3 0.658 4.581 3.960 -0.061 0.000 0.276 196 G C -0.933 174.149 174.900 0.304 0.000 1.207 196 G CA -0.407 44.885 45.100 0.320 0.000 0.803 196 G HN 0.638 nan 8.290 nan 0.000 0.572 197 S N -1.556 114.405 115.700 0.434 0.000 2.732 197 S HA 0.721 5.154 4.470 -0.061 0.000 0.293 197 S C -0.818 174.022 174.600 0.399 0.000 1.159 197 S CA -0.746 57.631 58.200 0.294 0.000 0.847 197 S CB 1.168 64.484 63.200 0.193 0.000 1.169 197 S HN 0.588 nan 8.310 nan 0.000 0.501 198 L N 1.907 123.257 121.223 0.212 0.000 2.367 198 L HA 0.311 4.614 4.340 -0.061 0.000 0.275 198 L C 1.688 178.689 176.870 0.218 0.000 1.129 198 L CA -0.126 54.847 54.840 0.222 0.000 0.839 198 L CB 0.932 43.043 42.059 0.086 0.000 1.133 198 L HN 1.071 nan 8.230 nan 0.000 0.453 199 T N -2.678 112.074 114.554 0.331 0.000 3.148 199 T HA 0.035 4.348 4.350 -0.061 0.000 0.253 199 T C 0.593 175.430 174.700 0.228 0.000 1.134 199 T CA 0.192 62.466 62.100 0.290 0.000 1.051 199 T CB -0.506 68.552 68.868 0.316 0.000 0.959 199 T HN 0.701 nan 8.240 nan 0.000 0.525 200 T N -1.168 113.379 114.554 -0.013 0.000 2.907 200 T HA 0.622 4.935 4.350 -0.061 0.000 0.292 200 T C -3.395 170.772 174.700 -0.890 0.000 1.043 200 T CA -2.501 59.284 62.100 -0.526 0.000 1.003 200 T CB 1.823 70.524 68.868 -0.278 0.000 1.084 200 T HN -0.225 nan 8.240 nan 0.000 0.483 201 P HA 0.149 nan 4.420 nan 0.000 0.265 201 P C -1.893 174.804 177.300 -1.005 0.000 1.187 201 P CA -0.904 61.169 63.100 -1.712 0.000 0.766 201 P CB 0.074 30.109 31.700 -2.776 0.000 0.820 202 P HA 0.220 nan 4.420 nan 0.000 0.254 202 P C -0.004 177.038 177.300 -0.428 0.000 1.620 202 P CA -0.104 62.527 63.100 -0.782 0.000 1.050 202 P CB -0.073 31.452 31.700 -0.292 0.000 1.539 203 L N -2.307 118.690 121.223 -0.375 0.000 4.001 203 L HA -0.221 4.083 4.340 -0.061 0.000 0.413 203 L C 0.319 177.161 176.870 -0.047 0.000 1.185 203 L CA 0.196 54.941 54.840 -0.157 0.000 0.963 203 L CB -2.108 39.880 42.059 -0.118 0.000 1.976 203 L HN 0.141 nan 8.230 nan 0.000 0.939 204 L N 0.859 122.045 121.223 -0.063 0.000 2.490 204 L HA -0.002 4.301 4.340 -0.061 0.000 0.274 204 L C 1.254 178.127 176.870 0.005 0.000 1.201 204 L CA 0.448 55.268 54.840 -0.033 0.000 0.869 204 L CB 0.167 42.183 42.059 -0.072 0.000 1.123 204 L HN 0.166 nan 8.230 nan 0.000 0.484 205 E N 2.679 122.890 120.200 0.017 0.000 2.110 205 E HA 0.075 4.388 4.350 -0.061 0.000 0.300 205 E C 0.227 176.836 176.600 0.016 0.000 1.278 205 E CA -0.235 56.192 56.400 0.046 0.000 1.365 205 E CB 0.050 29.785 29.700 0.058 0.000 1.283 205 E HN 0.721 nan 8.360 nan 0.000 0.490 206 C N -1.412 117.884 119.300 -0.008 0.000 3.386 206 C HA 0.396 4.820 4.460 -0.061 0.000 0.279 206 C C 0.524 175.491 174.990 -0.040 0.000 1.508 206 C CA -0.668 58.328 59.018 -0.037 0.000 1.801 206 C CB -1.043 26.641 27.740 -0.093 0.000 2.798 206 C HN 0.141 nan 8.230 nan 0.000 0.605 207 V N 1.650 121.530 119.914 -0.056 0.000 2.532 207 V HA 0.498 4.581 4.120 -0.061 0.000 0.295 207 V C 0.194 176.172 176.094 -0.193 0.000 1.041 207 V CA 0.440 62.617 62.300 -0.205 0.000 0.926 207 V CB 1.753 33.328 31.823 -0.413 0.000 0.992 207 V HN 0.442 nan 8.190 nan 0.000 0.457 208 T N 4.205 118.597 114.554 -0.270 0.000 2.947 208 T HA 0.311 4.624 4.350 -0.061 0.000 0.337 208 T C -0.613 173.904 174.700 -0.305 0.000 1.139 208 T CA -0.156 61.809 62.100 -0.226 0.000 0.992 208 T CB -0.022 68.742 68.868 -0.173 0.000 1.043 208 T HN 0.561 nan 8.240 nan 0.000 0.498 209 W N 3.509 124.595 121.300 -0.357 0.000 2.238 209 W HA 0.507 5.128 4.660 -0.065 0.000 0.321 209 W C -0.133 176.261 176.519 -0.208 0.000 1.293 209 W CA -0.678 56.461 57.345 -0.344 0.000 1.204 209 W CB 0.480 29.581 29.460 -0.599 0.000 1.167 209 W HN 0.408 nan 8.180 nan 0.000 0.553 210 I N 4.578 125.196 120.570 0.080 0.000 2.563 210 I HA 0.143 4.276 4.170 -0.061 0.000 0.276 210 I C -0.721 175.450 176.117 0.090 0.000 1.074 210 I CA -0.451 60.851 61.300 0.004 0.000 1.124 210 I CB 0.755 38.583 38.000 -0.287 0.000 1.225 210 I HN -0.052 nan 8.210 nan 0.000 0.482 211 V N 6.213 126.262 119.914 0.225 0.000 2.364 211 V HA 0.372 4.455 4.120 -0.061 0.000 0.272 211 V C 0.468 176.683 176.094 0.202 0.000 1.036 211 V CA -0.657 61.734 62.300 0.152 0.000 0.880 211 V CB 1.219 33.134 31.823 0.153 0.000 0.991 211 V HN 0.431 nan 8.190 nan 0.000 0.460 212 L N 4.545 125.789 121.223 0.034 0.000 2.416 212 L HA 0.268 4.571 4.340 -0.061 0.000 0.272 212 L C 1.664 178.527 176.870 -0.011 0.000 1.161 212 L CA -0.053 54.779 54.840 -0.012 0.000 0.845 212 L CB 0.492 42.522 42.059 -0.047 0.000 1.119 212 L HN 0.695 nan 8.230 nan 0.000 0.464 213 K N 2.310 122.545 120.400 -0.276 0.000 2.097 213 K HA -0.087 4.196 4.320 -0.061 0.000 0.205 213 K C 0.700 177.276 176.600 -0.040 0.000 1.050 213 K CA 0.953 57.030 56.287 -0.349 0.000 0.938 213 K CB 0.234 32.188 32.500 -0.909 0.000 0.718 213 K HN 0.623 nan 8.250 nan 0.000 0.442 214 E N 2.467 122.608 120.200 -0.099 0.000 2.152 214 E HA 0.148 4.461 4.350 -0.061 0.000 0.285 214 E C -2.357 174.253 176.600 0.015 0.000 1.043 214 E CA -2.535 53.842 56.400 -0.039 0.000 0.839 214 E CB 0.997 30.647 29.700 -0.083 0.000 1.069 214 E HN 0.171 nan 8.360 nan 0.000 0.399 215 P HA 0.209 nan 4.420 nan 0.000 0.278 215 P C -0.288 177.032 177.300 0.032 0.000 1.258 215 P CA -0.393 62.718 63.100 0.018 0.000 0.811 215 P CB 0.976 32.622 31.700 -0.089 0.000 1.063 216 I N -2.488 118.112 120.570 0.050 0.000 2.607 216 I HA 0.551 4.685 4.170 -0.061 0.000 0.305 216 I C -0.302 175.855 176.117 0.066 0.000 0.995 216 I CA -0.801 60.533 61.300 0.056 0.000 1.148 216 I CB 1.810 39.853 38.000 0.071 0.000 1.323 216 I HN 0.065 nan 8.210 nan 0.000 0.461 217 S N 3.464 119.197 115.700 0.054 0.000 2.525 217 S HA 0.711 5.144 4.470 -0.061 0.000 0.290 217 S C -0.233 174.385 174.600 0.031 0.000 1.152 217 S CA -0.663 57.565 58.200 0.046 0.000 1.072 217 S CB 1.776 64.998 63.200 0.036 0.000 1.027 217 S HN 0.659 nan 8.310 nan 0.000 0.500 218 V N 0.189 120.107 119.914 0.007 0.000 3.040 218 V HA 0.877 4.961 4.120 -0.061 0.000 0.312 218 V C 0.015 176.077 176.094 -0.054 0.000 1.115 218 V CA -1.148 61.130 62.300 -0.036 0.000 0.998 218 V CB 1.580 33.344 31.823 -0.098 0.000 1.042 218 V HN 0.865 nan 8.190 nan 0.000 0.433 219 S N 1.262 116.920 115.700 -0.070 0.000 2.617 219 S HA 0.314 4.747 4.470 -0.061 0.000 0.269 219 S C 1.385 175.927 174.600 -0.096 0.000 1.292 219 S CA 0.141 58.303 58.200 -0.064 0.000 1.010 219 S CB 1.215 64.386 63.200 -0.049 0.000 0.944 219 S HN 1.878 nan 8.310 nan 0.000 0.536 220 S N 1.082 116.740 115.700 -0.070 0.000 2.383 220 S HA -0.196 4.238 4.470 -0.061 0.000 0.229 220 S C 1.327 175.869 174.600 -0.097 0.000 1.030 220 S CA 1.341 59.496 58.200 -0.076 0.000 1.002 220 S CB -0.869 62.305 63.200 -0.044 0.000 0.829 220 S HN 0.816 nan 8.310 nan 0.000 0.467 221 E N 1.663 121.814 120.200 -0.082 0.000 2.110 221 E HA -0.097 4.216 4.350 -0.061 0.000 0.193 221 E C 2.411 178.937 176.600 -0.123 0.000 0.988 221 E CA 1.399 57.750 56.400 -0.082 0.000 0.804 221 E CB -0.310 29.357 29.700 -0.055 0.000 0.745 221 E HN 0.696 nan 8.360 nan 0.000 0.458 222 Q N -0.001 119.703 119.800 -0.160 0.000 2.046 222 Q HA -0.084 4.220 4.340 -0.061 0.000 0.200 222 Q C 2.396 178.120 176.000 -0.461 0.000 0.975 222 Q CA 1.304 56.965 55.803 -0.237 0.000 0.836 222 Q CB -0.216 28.391 28.738 -0.218 0.000 0.896 222 Q HN 0.219 nan 8.270 nan 0.000 0.428 223 V N 1.054 120.661 119.914 -0.511 0.000 2.515 223 V HA -0.195 3.888 4.120 -0.061 0.000 0.250 223 V C 1.959 177.809 176.094 -0.407 0.000 1.058 223 V CA 1.197 63.074 62.300 -0.705 0.000 1.064 223 V CB -0.288 31.279 31.823 -0.427 0.000 0.675 223 V HN 0.339 nan 8.190 nan 0.000 0.461 224 L N -0.323 120.766 121.223 -0.223 0.000 2.079 224 L HA -0.221 4.083 4.340 -0.061 0.000 0.210 224 L C 2.666 179.481 176.870 -0.092 0.000 1.081 224 L CA 2.061 56.834 54.840 -0.111 0.000 0.752 224 L CB -0.588 41.427 42.059 -0.073 0.000 0.896 224 L HN 0.306 nan 8.230 nan 0.000 0.433 225 K N -0.802 119.531 120.400 -0.112 0.000 2.147 225 K HA -0.147 4.136 4.320 -0.061 0.000 0.205 225 K C 2.045 178.633 176.600 -0.020 0.000 1.049 225 K CA 1.088 57.339 56.287 -0.059 0.000 0.936 225 K CB -0.147 32.320 32.500 -0.056 0.000 0.722 225 K HN 0.089 nan 8.250 nan 0.000 0.446 226 F N 1.549 121.241 119.950 -0.430 0.000 2.134 226 F HA -0.112 4.386 4.527 -0.048 0.000 0.299 226 F C 1.977 177.524 175.800 -0.421 0.000 1.097 226 F CA 1.172 58.729 58.000 -0.738 0.000 1.264 226 F CB -0.545 37.598 39.000 -1.428 0.000 1.001 226 F HN -0.065 nan 8.300 nan 0.000 0.479 227 R N 0.137 120.639 120.500 0.005 0.000 2.357 227 R HA -0.072 4.232 4.340 -0.061 0.000 0.202 227 R C 1.519 177.889 176.300 0.116 0.000 1.047 227 R CA 0.531 56.747 56.100 0.194 0.000 1.034 227 R CB -0.232 30.167 30.300 0.166 0.000 0.875 227 R HN 0.283 nan 8.270 nan 0.000 0.473 228 K N 0.245 120.671 120.400 0.043 0.000 2.374 228 K HA 0.152 4.435 4.320 -0.061 0.000 0.196 228 K C 0.334 176.936 176.600 0.004 0.000 1.023 228 K CA -0.010 56.286 56.287 0.016 0.000 1.103 228 K CB 0.380 32.872 32.500 -0.013 0.000 0.848 228 K HN 0.078 nan 8.250 nan 0.000 0.528 229 L N 1.278 122.512 121.223 0.018 0.000 2.472 229 L HA 0.056 4.359 4.340 -0.061 0.000 0.260 229 L C 0.058 176.911 176.870 -0.028 0.000 1.209 229 L CA 0.035 54.875 54.840 0.001 0.000 0.817 229 L CB 0.335 42.433 42.059 0.065 0.000 1.106 229 L HN 0.131 nan 8.230 nan 0.000 0.479 230 N N -0.373 118.302 118.700 -0.042 0.000 2.314 230 N HA 0.272 4.975 4.740 -0.061 0.000 0.304 230 N C -0.068 175.421 175.510 -0.035 0.000 1.073 230 N CA -0.711 52.313 53.050 -0.043 0.000 0.822 230 N CB 1.728 40.220 38.487 0.008 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.630 120.600 119.950 0.034 0.000 2.234 231 F HA -0.035 4.436 4.527 -0.092 0.000 0.296 231 F C 1.661 177.433 175.800 -0.046 0.000 1.089 231 F CA 0.372 58.368 58.000 -0.007 0.000 1.343 231 F CB -0.226 38.779 39.000 0.010 0.000 1.040 231 F HN 0.507 nan 8.300 nan 0.000 0.498 232 N N 0.732 119.537 118.700 0.176 0.000 2.399 232 N HA 0.172 4.875 4.740 -0.061 0.000 0.250 232 N C 0.412 175.942 175.510 0.032 0.000 1.272 232 N CA 0.312 53.409 53.050 0.077 0.000 0.928 232 N CB 0.674 39.202 38.487 0.069 0.000 1.158 232 N HN 0.105 nan 8.380 nan 0.000 0.463 233 G N -0.830 107.976 108.800 0.011 0.000 2.528 233 G HA2 0.162 4.085 3.960 -0.061 0.000 0.289 233 G HA3 0.162 4.085 3.960 -0.061 0.000 0.289 233 G C -0.488 174.413 174.900 0.002 0.000 1.192 233 G CA -0.609 44.489 45.100 -0.003 0.000 0.921 233 G HN 0.771 nan 8.290 nan 0.000 0.512 234 E N -0.672 119.525 120.200 -0.004 0.000 2.414 234 E HA 0.355 4.668 4.350 -0.061 0.000 0.263 234 E C 1.172 177.772 176.600 -0.000 0.000 1.000 234 E CA 0.826 57.224 56.400 -0.003 0.000 0.914 234 E CB 0.051 29.746 29.700 -0.008 0.000 0.948 234 E HN 1.156 nan 8.360 nan 0.000 0.444 235 G N 3.298 112.100 108.800 0.002 0.000 2.131 235 G HA2 -0.253 3.670 3.960 -0.061 0.000 0.223 235 G HA3 -0.253 3.670 3.960 -0.061 0.000 0.223 235 G C -0.265 174.639 174.900 0.007 0.000 0.990 235 G CA 0.374 45.476 45.100 0.004 0.000 0.671 235 G HN 0.691 nan 8.290 nan 0.000 0.521 236 E N -0.865 119.342 120.200 0.011 0.000 2.446 236 E HA 0.644 4.958 4.350 -0.061 0.000 0.276 236 E C -3.004 173.609 176.600 0.021 0.000 0.969 236 E CA -2.508 53.900 56.400 0.014 0.000 0.800 236 E CB 0.964 30.672 29.700 0.013 0.000 1.341 236 E HN -0.024 nan 8.360 nan 0.000 0.460 237 P HA -0.140 nan 4.420 nan 0.000 0.259 237 P C -0.875 176.451 177.300 0.043 0.000 1.155 237 P CA 0.703 63.822 63.100 0.031 0.000 0.759 237 P CB 0.284 32.003 31.700 0.031 0.000 0.753 238 E N 3.388 123.614 120.200 0.044 0.000 2.223 238 E HA 0.067 4.380 4.350 -0.061 0.000 0.282 238 E C -0.597 176.050 176.600 0.078 0.000 1.046 238 E CA -0.239 56.194 56.400 0.054 0.000 0.857 238 E CB 0.352 30.076 29.700 0.040 0.000 1.055 238 E HN 0.372 nan 8.360 nan 0.000 0.409 239 E N 4.784 125.051 120.200 0.112 0.000 2.185 239 E HA 0.239 4.552 4.350 -0.061 0.000 0.261 239 E C -0.598 176.096 176.600 0.156 0.000 0.879 239 E CA -0.603 55.903 56.400 0.176 0.000 0.756 239 E CB 1.528 31.388 29.700 0.267 0.000 1.152 239 E HN 0.525 nan 8.360 nan 0.000 0.416 240 L N 3.005 124.295 121.223 0.111 0.000 2.456 240 L HA 0.190 4.493 4.340 -0.061 0.000 0.272 240 L C 0.617 177.385 176.870 -0.171 0.000 1.189 240 L CA 0.152 55.005 54.840 0.021 0.000 0.846 240 L CB 0.326 42.425 42.059 0.067 0.000 1.111 240 L HN 0.516 nan 8.230 nan 0.000 0.475 241 M N 5.841 125.195 119.600 -0.410 0.000 2.557 241 M HA 0.344 4.787 4.480 -0.061 0.000 0.328 241 M C -0.853 175.257 176.300 -0.316 0.000 1.423 241 M CA -0.349 54.323 55.300 -1.046 0.000 1.418 241 M CB -0.092 32.117 32.600 -0.652 0.000 1.381 241 M HN 0.456 nan 8.290 nan 0.000 0.467 242 V N 0.948 120.725 119.914 -0.228 0.000 3.114 242 V HA 0.561 4.644 4.120 -0.061 0.000 0.308 242 V C -0.423 175.680 176.094 0.016 0.000 1.168 242 V CA -0.981 61.319 62.300 -0.000 0.000 1.015 242 V CB 1.928 33.870 31.823 0.197 0.000 1.050 242 V HN 0.751 nan 8.190 nan 0.000 0.433 243 D N 2.258 122.685 120.400 0.044 0.000 2.697 243 D HA -0.152 4.451 4.640 -0.061 0.000 0.238 243 D C 0.173 176.296 176.300 -0.294 0.000 1.152 243 D CA 1.352 55.417 54.000 0.107 0.000 0.666 243 D CB -0.871 39.978 40.800 0.082 0.000 1.037 243 D HN 1.059 nan 8.370 nan 0.000 0.423 244 N N 0.395 118.845 118.700 -0.415 0.000 2.994 244 N HA 0.084 4.788 4.740 -0.061 0.000 0.306 244 N C -0.116 175.065 175.510 -0.548 0.000 1.348 244 N CA -0.585 51.806 53.050 -1.099 0.000 1.109 244 N CB -0.380 37.634 38.487 -0.789 0.000 1.415 244 N HN 0.428 nan 8.380 nan 0.000 0.529 245 W N -0.512 120.633 121.300 -0.257 0.000 2.761 245 W HA 0.545 5.168 4.660 -0.063 0.000 0.340 245 W C -0.531 176.113 176.519 0.208 0.000 1.072 245 W CA -1.064 56.316 57.345 0.057 0.000 1.215 245 W CB 0.795 30.285 29.460 0.050 0.000 1.420 245 W HN -0.112 nan 8.180 nan 0.000 0.519 246 R N 4.048 124.798 120.500 0.415 0.000 2.368 246 R HA 0.413 4.716 4.340 -0.061 0.000 0.302 246 R C -2.131 174.325 176.300 0.260 0.000 1.002 246 R CA -1.523 54.689 56.100 0.188 0.000 0.929 246 R CB 1.552 31.963 30.300 0.185 0.000 1.073 246 R HN 0.186 nan 8.270 nan 0.000 0.464 247 P HA 0.061 nan 4.420 nan 0.000 0.274 247 P C -0.901 176.446 177.300 0.078 0.000 1.246 247 P CA -0.289 62.945 63.100 0.223 0.000 0.795 247 P CB 0.675 32.443 31.700 0.115 0.000 1.006 248 A N 2.255 125.105 122.820 0.050 0.000 2.531 248 A HA 0.098 4.381 4.320 -0.061 0.000 0.236 248 A C 0.522 178.083 177.584 -0.038 0.000 1.062 248 A CA 0.254 52.271 52.037 -0.034 0.000 0.760 248 A CB -0.407 18.566 19.000 -0.045 0.000 0.995 248 A HN 0.459 nan 8.150 nan 0.000 0.501 249 Q N 0.795 120.561 119.800 -0.057 0.000 2.240 249 Q HA 0.480 4.783 4.340 -0.061 0.000 0.260 249 Q C -2.534 173.439 176.000 -0.045 0.000 1.018 249 Q CA -2.095 53.685 55.803 -0.038 0.000 0.898 249 Q CB 0.188 28.918 28.738 -0.013 0.000 1.301 249 Q HN 0.478 nan 8.270 nan 0.000 0.469 250 P HA -0.017 nan 4.420 nan 0.000 0.264 250 P C 0.468 177.750 177.300 -0.029 0.000 1.193 250 P CA -0.066 63.016 63.100 -0.031 0.000 0.763 250 P CB 0.471 32.159 31.700 -0.019 0.000 0.810 251 L N 4.246 125.442 121.223 -0.046 0.000 2.109 251 L HA -0.073 4.230 4.340 -0.061 0.000 0.207 251 L C 1.063 177.928 176.870 -0.007 0.000 1.086 251 L CA 1.549 56.359 54.840 -0.049 0.000 0.760 251 L CB -0.814 41.198 42.059 -0.079 0.000 0.910 251 L HN 0.408 nan 8.230 nan 0.000 0.437 252 K N -0.745 119.651 120.400 -0.006 0.000 1.939 252 K HA -0.403 3.881 4.320 -0.061 0.000 0.165 252 K C 0.528 177.138 176.600 0.015 0.000 1.508 252 K CA 1.776 58.067 56.287 0.007 0.000 0.525 252 K CB -1.297 31.214 32.500 0.018 0.000 0.615 252 K HN 0.452 nan 8.250 nan 0.000 0.888 253 N N 1.917 120.633 118.700 0.027 0.000 3.178 253 N HA 0.037 4.741 4.740 -0.061 0.000 0.300 253 N C -1.008 174.531 175.510 0.049 0.000 1.242 253 N CA 0.010 53.079 53.050 0.032 0.000 1.192 253 N CB 0.097 38.603 38.487 0.032 0.000 1.463 253 N HN 0.162 nan 8.380 nan 0.000 0.539 254 R N 0.894 121.423 120.500 0.048 0.000 2.668 254 R HA 0.296 4.599 4.340 -0.061 0.000 0.272 254 R C -1.244 175.090 176.300 0.056 0.000 1.019 254 R CA -0.715 55.430 56.100 0.075 0.000 0.894 254 R CB 2.098 32.468 30.300 0.117 0.000 1.228 254 R HN 0.346 nan 8.270 nan 0.000 0.460 255 Q N 1.771 121.619 119.800 0.079 0.000 2.353 255 Q HA 0.418 4.721 4.340 -0.061 0.000 0.268 255 Q C -0.916 175.146 176.000 0.104 0.000 1.045 255 Q CA -1.033 54.808 55.803 0.063 0.000 0.811 255 Q CB 2.622 31.392 28.738 0.053 0.000 1.305 255 Q HN 0.328 nan 8.270 nan 0.000 0.447 256 I N 2.865 123.478 120.570 0.072 0.000 2.365 256 I HA 0.170 4.303 4.170 -0.061 0.000 0.291 256 I C -0.033 176.171 176.117 0.145 0.000 1.004 256 I CA -0.195 61.182 61.300 0.127 0.000 1.311 256 I CB 0.424 38.432 38.000 0.013 0.000 1.401 256 I HN 0.170 nan 8.210 nan 0.000 0.491 257 K N 4.990 125.517 120.400 0.212 0.000 2.156 257 K HA 0.862 5.145 4.320 -0.061 0.000 0.254 257 K C -0.706 176.029 176.600 0.225 0.000 0.950 257 K CA -0.709 55.677 56.287 0.164 0.000 0.849 257 K CB 2.112 34.688 32.500 0.126 0.000 1.100 257 K HN 0.622 nan 8.250 nan 0.000 0.434 258 A N 0.610 123.488 122.820 0.097 0.000 2.350 258 A HA 0.375 4.658 4.320 -0.061 0.000 0.324 258 A C 0.672 178.145 177.584 -0.185 0.000 1.118 258 A CA -0.526 51.461 52.037 -0.083 0.000 0.783 258 A CB 0.914 19.712 19.000 -0.337 0.000 1.236 258 A HN 0.710 nan 8.150 nan 0.000 0.457 259 S N 0.470 115.957 115.700 -0.356 0.000 2.593 259 S HA 0.325 4.759 4.470 -0.061 0.000 0.217 259 S C 0.079 174.759 174.600 0.133 0.000 0.966 259 S CA 0.166 58.194 58.200 -0.286 0.000 0.914 259 S CB -0.797 61.852 63.200 -0.919 0.000 0.776 259 S HN 1.133 nan 8.310 nan 0.000 0.523 260 F N 0.708 120.631 119.950 -0.044 0.000 2.603 260 F HA 0.819 5.309 4.527 -0.062 0.000 0.317 260 F C -0.454 175.082 175.800 -0.440 0.000 1.066 260 F CA -1.737 56.145 58.000 -0.196 0.000 0.941 260 F CB 1.058 39.911 39.000 -0.245 0.000 1.291 260 F HN -0.018 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.000 120.400 -0.667 0.000 2.780 261 K HA 0.000 4.283 4.320 -0.061 0.000 0.191 261 K CA 0.000 55.858 56.287 -0.715 0.000 0.838 261 K CB 0.000 32.037 32.500 -0.771 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543