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 2a3x_1_G DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.325 175.328 -0.005 0.000 0.993 1 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 1 H CB 0.000 29.766 29.762 0.006 0.000 1.292 2 T N 1.196 115.810 114.554 0.101 0.000 2.903 2 T HA 0.181 4.531 4.350 -0.000 0.000 0.299 2 T C -0.493 174.181 174.700 -0.044 0.000 1.093 2 T CA -0.876 61.247 62.100 0.037 0.000 1.002 2 T CB 2.632 71.540 68.868 0.067 0.000 1.127 2 T HN 0.516 nan 8.240 nan 0.000 0.488 3 D N 1.587 121.949 120.400 -0.062 0.000 2.325 3 D HA 0.219 4.859 4.640 -0.000 0.000 0.251 3 D C -0.260 175.908 176.300 -0.220 0.000 1.196 3 D CA -0.229 53.705 54.000 -0.111 0.000 0.866 3 D CB 0.977 41.746 40.800 -0.051 0.000 1.101 3 D HN 0.176 nan 8.370 nan 0.000 0.476 4 L N 2.620 123.599 121.223 -0.406 0.000 3.014 4 L HA 0.045 4.385 4.340 -0.000 0.000 0.263 4 L C 0.500 177.189 176.870 -0.303 0.000 1.207 4 L CA -0.029 54.441 54.840 -0.616 0.000 1.017 4 L CB -0.171 40.977 42.059 -1.517 0.000 1.360 4 L HN 0.180 nan 8.230 nan 0.000 0.560 5 S N -0.284 115.359 115.700 -0.096 0.000 2.481 5 S HA 0.449 4.919 4.470 -0.000 0.000 0.282 5 S C 1.351 175.971 174.600 0.032 0.000 1.243 5 S CA 0.087 58.330 58.200 0.071 0.000 1.078 5 S CB 0.402 63.644 63.200 0.069 0.000 0.916 5 S HN 0.599 nan 8.310 nan 0.000 0.495 6 G N 2.138 110.972 108.800 0.056 0.000 2.147 6 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 6 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 6 G C -0.222 174.657 174.900 -0.035 0.000 1.005 6 G CA 0.251 45.338 45.100 -0.022 0.000 0.713 6 G HN 0.759 nan 8.290 nan 0.000 0.515 7 K N -0.971 119.441 120.400 0.020 0.000 2.477 7 K HA 0.769 5.089 4.320 -0.000 0.000 0.255 7 K C -0.152 176.507 176.600 0.099 0.000 0.952 7 K CA -0.551 55.732 56.287 -0.007 0.000 0.826 7 K CB 3.220 35.663 32.500 -0.095 0.000 1.331 7 K HN 0.685 nan 8.250 nan 0.000 0.437 8 V N -1.675 118.280 119.914 0.068 0.000 3.007 8 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 8 V C -1.139 175.028 176.094 0.121 0.000 1.120 8 V CA -1.051 61.352 62.300 0.171 0.000 0.980 8 V CB 1.315 33.305 31.823 0.279 0.000 1.033 8 V HN 0.485 nan 8.190 nan 0.000 0.429 9 F N 2.227 122.294 119.950 0.195 0.000 2.424 9 F HA 0.642 5.169 4.527 0.000 0.000 0.356 9 F C 0.372 176.086 175.800 -0.144 0.000 1.110 9 F CA -0.766 57.187 58.000 -0.079 0.000 1.161 9 F CB 1.523 40.444 39.000 -0.132 0.000 1.115 9 F HN 0.523 nan 8.300 nan 0.000 0.507 10 V N 6.052 125.930 119.914 -0.059 0.000 2.398 10 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 10 V C -1.010 174.847 176.094 -0.396 0.000 1.026 10 V CA -0.608 61.630 62.300 -0.103 0.000 0.868 10 V CB 0.845 32.662 31.823 -0.009 0.000 0.982 10 V HN 0.480 nan 8.190 nan 0.000 0.443 11 F N 8.202 128.139 119.950 -0.022 0.000 2.309 11 F HA 0.480 5.006 4.527 -0.000 0.000 0.366 11 F C -1.608 174.067 175.800 -0.208 0.000 1.104 11 F CA -2.132 55.794 58.000 -0.123 0.000 1.179 11 F CB 1.240 40.221 39.000 -0.031 0.000 1.437 11 F HN 0.433 nan 8.300 nan 0.000 0.528 12 P HA -0.014 nan 4.420 nan 0.000 0.236 12 P C -0.677 176.588 177.300 -0.058 0.000 1.177 12 P CA 0.607 63.608 63.100 -0.165 0.000 0.773 12 P CB 0.274 31.780 31.700 -0.323 0.000 0.878 13 R N -1.687 118.800 120.500 -0.022 0.000 2.629 13 R HA 0.375 4.715 4.340 -0.000 0.000 0.266 13 R C -0.938 175.364 176.300 0.003 0.000 1.051 13 R CA -0.923 55.187 56.100 0.018 0.000 0.895 13 R CB 0.761 31.126 30.300 0.109 0.000 1.246 13 R HN -0.226 nan 8.270 nan 0.000 0.459 14 E N 2.157 122.345 120.200 -0.021 0.000 2.417 14 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 14 E C -0.826 175.779 176.600 0.008 0.000 1.000 14 E CA 0.301 56.688 56.400 -0.023 0.000 0.919 14 E CB 0.585 30.270 29.700 -0.026 0.000 0.955 14 E HN 0.679 nan 8.360 nan 0.000 0.455 15 S N 2.173 117.877 115.700 0.006 0.000 2.656 15 S HA 0.248 4.718 4.470 -0.000 0.000 0.273 15 S C -0.449 174.153 174.600 0.004 0.000 1.168 15 S CA -0.768 57.441 58.200 0.014 0.000 0.817 15 S CB 1.661 64.878 63.200 0.027 0.000 1.146 15 S HN 0.333 nan 8.310 nan 0.000 0.475 16 V N 0.659 120.579 119.914 0.010 0.000 3.427 16 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 16 V C 1.040 177.103 176.094 -0.052 0.000 1.412 16 V CA 1.197 63.513 62.300 0.027 0.000 1.086 16 V CB 0.084 31.957 31.823 0.083 0.000 0.964 16 V HN 1.073 nan 8.190 nan 0.000 0.439 17 T N -1.087 113.411 114.554 -0.093 0.000 3.115 17 T HA 0.174 4.524 4.350 -0.000 0.000 0.256 17 T C 0.191 174.800 174.700 -0.151 0.000 0.970 17 T CA -0.076 61.954 62.100 -0.116 0.000 1.010 17 T CB 0.170 69.026 68.868 -0.019 0.000 1.151 17 T HN 0.387 nan 8.240 nan 0.000 0.479 18 D N 3.552 123.900 120.400 -0.086 0.000 2.401 18 D HA 0.212 4.852 4.640 -0.000 0.000 0.254 18 D C 0.114 176.408 176.300 -0.009 0.000 1.192 18 D CA 0.442 54.415 54.000 -0.045 0.000 0.885 18 D CB 0.221 41.070 40.800 0.081 0.000 1.147 18 D HN 0.668 nan 8.370 nan 0.000 0.478 19 H N -1.807 117.243 119.070 -0.032 0.000 2.990 19 H HA 0.560 5.116 4.556 -0.000 0.000 0.336 19 H C -1.679 173.706 175.328 0.095 0.000 1.306 19 H CA -1.059 54.994 56.048 0.008 0.000 1.118 19 H CB 0.739 30.381 29.762 -0.200 0.000 1.856 19 H HN 0.053 nan 8.280 nan 0.000 0.538 20 V N 2.427 122.511 119.914 0.283 0.000 2.443 20 V HA 0.155 4.275 4.120 -0.000 0.000 0.293 20 V C -0.355 175.849 176.094 0.184 0.000 1.021 20 V CA -0.919 61.450 62.300 0.116 0.000 0.848 20 V CB 1.212 33.021 31.823 -0.024 0.000 0.998 20 V HN 0.633 nan 8.190 nan 0.000 0.424 21 N N 4.056 122.867 118.700 0.185 0.000 2.497 21 N HA 0.434 5.174 4.740 -0.000 0.000 0.271 21 N C -0.799 174.797 175.510 0.144 0.000 1.142 21 N CA -0.213 52.925 53.050 0.146 0.000 0.965 21 N CB 1.712 40.273 38.487 0.124 0.000 1.077 21 N HN 0.432 nan 8.380 nan 0.000 0.462 22 L N 3.684 124.976 121.223 0.116 0.000 2.319 22 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 22 L C -0.606 176.330 176.870 0.109 0.000 1.005 22 L CA -0.428 54.508 54.840 0.160 0.000 0.828 22 L CB 1.117 43.290 42.059 0.189 0.000 1.227 22 L HN 0.399 nan 8.230 nan 0.000 0.415 23 I N 2.325 122.964 120.570 0.115 0.000 2.412 23 I HA 0.570 4.740 4.170 -0.000 0.000 0.296 23 I C 0.347 176.527 176.117 0.105 0.000 0.987 23 I CA -0.218 61.132 61.300 0.082 0.000 1.180 23 I CB 1.937 39.969 38.000 0.053 0.000 1.340 23 I HN 0.477 nan 8.210 nan 0.000 0.455 24 T N 5.215 119.828 114.554 0.099 0.000 2.876 24 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 24 T C -2.463 172.291 174.700 0.090 0.000 1.014 24 T CA -1.804 60.362 62.100 0.110 0.000 0.986 24 T CB 1.601 70.554 68.868 0.142 0.000 1.021 24 T HN 0.460 nan 8.240 nan 0.000 0.458 25 P HA 0.290 nan 4.420 nan 0.000 0.225 25 P C -0.859 176.484 177.300 0.072 0.000 1.768 25 P CA -0.299 62.843 63.100 0.070 0.000 0.943 25 P CB -0.513 31.224 31.700 0.061 0.000 1.936 26 L N 0.683 121.956 121.223 0.083 0.000 2.345 26 L HA 0.340 4.680 4.340 -0.000 0.000 0.274 26 L C 0.651 177.570 176.870 0.082 0.000 0.999 26 L CA -0.134 54.760 54.840 0.090 0.000 0.849 26 L CB 1.558 43.689 42.059 0.119 0.000 1.220 26 L HN -0.235 nan 8.230 nan 0.000 0.422 27 E N 2.230 122.468 120.200 0.064 0.000 2.481 27 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 27 E C -0.175 176.453 176.600 0.047 0.000 1.027 27 E CA 0.091 56.523 56.400 0.052 0.000 0.900 27 E CB 0.370 30.094 29.700 0.039 0.000 0.993 27 E HN 0.328 nan 8.360 nan 0.000 0.482 28 K N 2.003 122.435 120.400 0.053 0.000 2.227 28 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 28 K C -2.589 174.044 176.600 0.055 0.000 1.041 28 K CA -2.289 54.022 56.287 0.041 0.000 0.905 28 K CB 0.765 33.288 32.500 0.039 0.000 1.068 28 K HN -0.148 nan 8.250 nan 0.000 0.470 29 P HA -0.007 nan 4.420 nan 0.000 0.267 29 P C -0.662 176.680 177.300 0.071 0.000 1.205 29 P CA -0.534 62.601 63.100 0.059 0.000 0.765 29 P CB 0.364 32.084 31.700 0.034 0.000 0.828 30 L N 3.685 124.967 121.223 0.098 0.000 2.462 30 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 30 L C 1.429 178.471 176.870 0.286 0.000 1.166 30 L CA 0.838 55.754 54.840 0.127 0.000 0.880 30 L CB -0.150 41.873 42.059 -0.059 0.000 1.142 30 L HN 0.570 nan 8.230 nan 0.000 0.473 31 Q N 2.679 122.659 119.800 0.300 0.000 2.514 31 Q HA 0.207 4.547 4.340 -0.000 0.000 0.191 31 Q C -0.182 176.091 176.000 0.454 0.000 0.968 31 Q CA -0.002 56.026 55.803 0.376 0.000 0.852 31 Q CB 0.670 29.491 28.738 0.139 0.000 1.051 31 Q HN 0.661 nan 8.270 nan 0.000 0.604 32 N N 0.559 119.450 118.700 0.319 0.000 2.443 32 N HA 0.388 5.128 4.740 -0.000 0.000 0.295 32 N C -1.029 174.734 175.510 0.422 0.000 1.076 32 N CA -0.120 53.104 53.050 0.290 0.000 0.919 32 N CB 1.675 40.236 38.487 0.122 0.000 1.176 32 N HN 0.196 nan 8.380 nan 0.000 0.487 33 F N -1.877 118.205 119.950 0.219 0.000 2.678 33 F HA 0.575 5.102 4.527 0.000 0.000 0.308 33 F C -1.465 174.451 175.800 0.194 0.000 1.118 33 F CA -0.708 57.414 58.000 0.203 0.000 0.959 33 F CB 1.464 40.571 39.000 0.179 0.000 1.305 33 F HN 0.149 nan 8.300 nan 0.000 0.443 34 T N 4.027 118.729 114.554 0.247 0.000 2.928 34 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 34 T C -1.783 173.131 174.700 0.358 0.000 1.000 34 T CA -0.437 61.760 62.100 0.162 0.000 0.989 34 T CB 1.592 70.554 68.868 0.156 0.000 1.005 34 T HN 0.885 nan 8.240 nan 0.000 0.442 35 L N 3.196 124.548 121.223 0.216 0.000 2.362 35 L HA 0.858 5.198 4.340 -0.000 0.000 0.275 35 L C -1.326 175.628 176.870 0.140 0.000 0.998 35 L CA -0.140 54.787 54.840 0.146 0.000 0.820 35 L CB 0.999 43.036 42.059 -0.038 0.000 1.270 35 L HN 0.801 nan 8.230 nan 0.000 0.415 36 c N 4.704 123.411 118.600 0.179 0.000 2.712 36 c HA 0.920 5.490 4.570 -0.000 0.000 0.308 36 c C -0.788 173.395 174.090 0.155 0.000 1.201 36 c CA -0.801 55.585 56.329 0.095 0.000 1.554 36 c CB 0.969 43.653 42.510 0.290 0.000 2.117 36 c HN 0.838 nan 8.230 nan 0.000 0.480 37 F N -0.527 119.337 119.950 -0.143 0.000 2.744 37 F HA 0.669 5.196 4.527 0.000 0.000 0.311 37 F C -1.133 174.639 175.800 -0.046 0.000 1.144 37 F CA -1.122 56.816 58.000 -0.104 0.000 0.938 37 F CB 0.904 39.831 39.000 -0.121 0.000 1.292 37 F HN 0.409 nan 8.300 nan 0.000 0.444 38 R N 1.450 122.121 120.500 0.285 0.000 2.474 38 R HA 0.888 5.228 4.340 -0.000 0.000 0.295 38 R C -1.159 175.477 176.300 0.560 0.000 0.980 38 R CA -1.010 55.326 56.100 0.393 0.000 0.934 38 R CB 1.905 32.499 30.300 0.490 0.000 1.101 38 R HN 0.987 nan 8.270 nan 0.000 0.469 39 A N 2.505 125.595 122.820 0.450 0.000 2.393 39 A HA 0.469 4.789 4.320 -0.000 0.000 0.306 39 A C -1.954 175.714 177.584 0.140 0.000 1.050 39 A CA -0.466 51.820 52.037 0.415 0.000 0.724 39 A CB 1.383 20.706 19.000 0.539 0.000 1.248 39 A HN 0.655 nan 8.150 nan 0.000 0.424 40 Y N 1.895 122.054 120.300 -0.234 0.000 2.402 40 Y HA 0.624 5.174 4.550 0.000 0.000 0.325 40 Y C -0.273 175.455 175.900 -0.287 0.000 1.009 40 Y CA -0.909 56.868 58.100 -0.538 0.000 1.278 40 Y CB 1.484 39.075 38.460 -1.448 0.000 1.105 40 Y HN 0.948 nan 8.280 nan 0.000 0.476 41 S N 3.674 119.218 115.700 -0.261 0.000 2.543 41 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 41 S C -0.882 173.494 174.600 -0.375 0.000 1.148 41 S CA -0.669 57.269 58.200 -0.436 0.000 0.914 41 S CB 1.053 63.941 63.200 -0.522 0.000 1.096 41 S HN 0.638 nan 8.310 nan 0.000 0.471 42 D N 3.436 123.578 120.400 -0.431 0.000 2.491 42 D HA 0.186 4.826 4.640 -0.000 0.000 0.228 42 D C -0.060 176.230 176.300 -0.016 0.000 1.183 42 D CA -0.345 53.422 54.000 -0.389 0.000 0.827 42 D CB -0.169 40.379 40.800 -0.421 0.000 0.989 42 D HN 0.297 nan 8.370 nan 0.000 0.494 43 L N 1.645 122.867 121.223 -0.002 0.000 2.361 43 L HA 0.172 4.512 4.340 -0.000 0.000 0.278 43 L C 1.491 178.568 176.870 0.345 0.000 1.113 43 L CA 0.177 55.064 54.840 0.078 0.000 0.849 43 L CB 1.068 42.997 42.059 -0.217 0.000 1.155 43 L HN -0.030 nan 8.230 nan 0.000 0.452 44 S N 3.320 119.146 115.700 0.209 0.000 2.371 44 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 44 S C 0.710 175.316 174.600 0.009 0.000 1.036 44 S CA 0.097 58.292 58.200 -0.009 0.000 0.965 44 S CB -0.284 62.874 63.200 -0.070 0.000 0.845 44 S HN 0.701 nan 8.310 nan 0.000 0.475 45 R N 2.416 122.952 120.500 0.060 0.000 2.827 45 R HA 0.553 4.893 4.340 -0.000 0.000 0.269 45 R C 0.068 176.428 176.300 0.099 0.000 1.048 45 R CA 0.150 56.285 56.100 0.059 0.000 1.173 45 R CB -0.176 30.162 30.300 0.063 0.000 1.070 45 R HN 0.176 nan 8.270 nan 0.000 0.498 46 A N 1.597 124.430 122.820 0.022 0.000 2.498 46 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 46 A C -0.700 176.822 177.584 -0.102 0.000 1.068 46 A CA 0.026 51.988 52.037 -0.125 0.000 0.766 46 A CB -0.437 18.577 19.000 0.023 0.000 1.003 46 A HN 0.780 nan 8.150 nan 0.000 0.497 47 Y N -0.593 119.456 120.300 -0.418 0.000 2.638 47 Y HA 0.684 5.234 4.550 -0.000 0.000 0.335 47 Y C -0.252 175.364 175.900 -0.473 0.000 1.155 47 Y CA -0.757 57.163 58.100 -0.300 0.000 1.046 47 Y CB 0.825 39.265 38.460 -0.034 0.000 1.303 47 Y HN 0.680 nan 8.280 nan 0.000 0.460 48 S N 1.968 117.697 115.700 0.049 0.000 2.462 48 S HA 0.439 4.909 4.470 -0.000 0.000 0.294 48 S C -0.106 174.587 174.600 0.155 0.000 1.144 48 S CA -0.641 57.619 58.200 0.099 0.000 1.088 48 S CB 0.711 64.041 63.200 0.217 0.000 1.009 48 S HN 0.717 nan 8.310 nan 0.000 0.484 49 L N 3.216 124.512 121.223 0.122 0.000 2.221 49 L HA 0.468 4.808 4.340 -0.000 0.000 0.202 49 L C 0.206 177.008 176.870 -0.113 0.000 1.074 49 L CA 1.160 55.957 54.840 -0.073 0.000 0.795 49 L CB -0.740 41.408 42.059 0.149 0.000 0.960 49 L HN 0.830 nan 8.230 nan 0.000 0.458 50 F N 0.223 120.125 119.950 -0.080 0.000 2.949 50 F HA 0.310 4.837 4.527 0.000 0.000 0.376 50 F C 0.055 175.901 175.800 0.077 0.000 1.205 50 F CA -0.558 57.412 58.000 -0.051 0.000 1.155 50 F CB 1.113 40.089 39.000 -0.040 0.000 1.495 50 F HN -0.277 nan 8.300 nan 0.000 0.551 51 S N 4.816 120.394 115.700 -0.202 0.000 2.513 51 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 51 S C -1.390 173.099 174.600 -0.185 0.000 1.254 51 S CA -0.121 58.019 58.200 -0.100 0.000 1.053 51 S CB 0.451 63.613 63.200 -0.064 0.000 0.958 51 S HN 0.560 nan 8.310 nan 0.000 0.491 52 Y N 5.232 125.449 120.300 -0.139 0.000 2.402 52 Y HA 0.533 5.083 4.550 0.000 0.000 0.325 52 Y C -1.071 174.813 175.900 -0.026 0.000 1.009 52 Y CA -0.773 57.270 58.100 -0.094 0.000 1.278 52 Y CB 0.681 39.154 38.460 0.022 0.000 1.105 52 Y HN 0.659 nan 8.280 nan 0.000 0.476 53 N N 2.773 121.355 118.700 -0.196 0.000 2.284 53 N HA 0.568 5.308 4.740 -0.000 0.000 0.300 53 N C -1.060 174.390 175.510 -0.101 0.000 1.047 53 N CA -0.452 52.549 53.050 -0.082 0.000 0.821 53 N CB 2.010 40.486 38.487 -0.017 0.000 1.337 53 N HN 0.594 nan 8.380 nan 0.000 0.482 54 T N -1.680 112.805 114.554 -0.115 0.000 2.932 54 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 54 T C -0.024 174.352 174.700 -0.539 0.000 1.039 54 T CA -0.866 61.074 62.100 -0.268 0.000 1.024 54 T CB 1.221 69.994 68.868 -0.159 0.000 1.090 54 T HN 0.372 nan 8.240 nan 0.000 0.496 55 Q N 0.370 119.542 119.800 -1.046 0.000 2.264 55 Q HA 0.332 4.672 4.340 -0.000 0.000 0.296 55 Q C 1.362 177.129 176.000 -0.389 0.000 1.103 55 Q CA 1.504 56.726 55.803 -0.969 0.000 0.967 55 Q CB -0.669 27.588 28.738 -0.802 0.000 1.090 55 Q HN 1.271 nan 8.270 nan 0.000 0.379 56 G N 3.881 112.530 108.800 -0.251 0.000 2.153 56 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 56 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 56 G C -0.361 174.483 174.900 -0.093 0.000 0.994 56 G CA 0.062 45.086 45.100 -0.127 0.000 0.698 56 G HN 0.530 nan 8.290 nan 0.000 0.521 57 R N 0.214 120.653 120.500 -0.103 0.000 2.500 57 R HA 0.357 4.697 4.340 -0.000 0.000 0.299 57 R C -1.216 175.061 176.300 -0.038 0.000 1.038 57 R CA -0.818 55.250 56.100 -0.053 0.000 0.903 57 R CB 1.383 31.663 30.300 -0.033 0.000 1.177 57 R HN 0.312 nan 8.270 nan 0.000 0.455 58 D N 1.868 122.250 120.400 -0.030 0.000 2.302 58 D HA 0.111 4.751 4.640 -0.000 0.000 0.248 58 D C -0.093 176.192 176.300 -0.025 0.000 1.094 58 D CA 0.171 54.148 54.000 -0.037 0.000 0.897 58 D CB 0.681 41.452 40.800 -0.049 0.000 1.200 58 D HN 0.325 nan 8.370 nan 0.000 0.429 59 N N 2.586 121.265 118.700 -0.035 0.000 2.686 59 N HA -0.236 4.504 4.740 -0.000 0.000 0.261 59 N C 0.449 175.990 175.510 0.052 0.000 1.001 59 N CA 0.705 53.740 53.050 -0.025 0.000 0.764 59 N CB -0.742 37.645 38.487 -0.168 0.000 0.898 59 N HN 0.623 nan 8.380 nan 0.000 0.544 60 E N 0.148 120.412 120.200 0.107 0.000 2.106 60 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 60 E C 0.588 177.238 176.600 0.084 0.000 0.984 60 E CA 1.000 57.484 56.400 0.140 0.000 0.806 60 E CB 0.186 30.050 29.700 0.272 0.000 0.750 60 E HN 0.541 nan 8.360 nan 0.000 0.458 61 L N -0.461 120.854 121.223 0.153 0.000 2.614 61 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 61 L C -2.185 174.827 176.870 0.237 0.000 0.940 61 L CA -1.030 53.847 54.840 0.063 0.000 0.903 61 L CB 1.776 43.672 42.059 -0.272 0.000 1.306 61 L HN -0.040 nan 8.230 nan 0.000 0.410 62 L N 5.483 126.878 121.223 0.286 0.000 2.505 62 L HA 0.768 5.108 4.340 -0.000 0.000 0.266 62 L C -1.589 175.548 176.870 0.445 0.000 0.954 62 L CA -0.352 54.687 54.840 0.332 0.000 0.852 62 L CB 2.358 44.508 42.059 0.152 0.000 1.282 62 L HN 0.404 nan 8.230 nan 0.000 0.403 63 V N 5.450 125.650 119.914 0.477 0.000 2.348 63 V HA 0.345 4.465 4.120 -0.000 0.000 0.270 63 V C -0.995 175.380 176.094 0.468 0.000 1.037 63 V CA -0.206 62.403 62.300 0.514 0.000 0.872 63 V CB 0.746 32.899 31.823 0.550 0.000 1.002 63 V HN 0.719 nan 8.190 nan 0.000 0.464 64 Y N 4.611 125.102 120.300 0.319 0.000 2.326 64 Y HA 0.484 5.034 4.550 -0.000 0.000 0.329 64 Y C 0.168 176.110 175.900 0.069 0.000 0.973 64 Y CA -1.105 57.107 58.100 0.187 0.000 1.162 64 Y CB 1.493 40.086 38.460 0.221 0.000 1.147 64 Y HN 0.625 nan 8.280 nan 0.000 0.456 65 K N 5.311 125.467 120.400 -0.407 0.000 2.292 65 K HA 0.103 4.423 4.320 -0.000 0.000 0.290 65 K C 0.688 176.942 176.600 -0.576 0.000 1.083 65 K CA 0.133 56.088 56.287 -0.554 0.000 0.918 65 K CB 0.577 32.535 32.500 -0.903 0.000 1.089 65 K HN 0.762 nan 8.250 nan 0.000 0.473 66 E N 4.069 124.144 120.200 -0.207 0.000 2.017 66 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 66 E C 0.365 176.869 176.600 -0.159 0.000 0.997 66 E CA 1.424 57.802 56.400 -0.037 0.000 0.804 66 E CB 0.104 29.824 29.700 0.033 0.000 0.757 66 E HN 0.713 nan 8.360 nan 0.000 0.448 67 R N -1.271 119.092 120.500 -0.229 0.000 2.829 67 R HA 0.396 4.736 4.340 -0.000 0.000 0.267 67 R C -0.534 175.600 176.300 -0.276 0.000 1.051 67 R CA -0.762 55.204 56.100 -0.223 0.000 0.927 67 R CB 0.696 30.901 30.300 -0.158 0.000 1.292 67 R HN -0.192 nan 8.270 nan 0.000 0.445 68 V N 1.275 121.043 119.914 -0.244 0.000 2.644 68 V HA 0.168 4.288 4.120 -0.000 0.000 0.305 68 V C 1.280 177.254 176.094 -0.200 0.000 1.053 68 V CA 1.728 63.903 62.300 -0.207 0.000 1.186 68 V CB 0.289 31.962 31.823 -0.249 0.000 0.895 68 V HN 1.023 nan 8.190 nan 0.000 0.490 69 G N 3.775 112.449 108.800 -0.210 0.000 2.350 69 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.298 69 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.298 69 G C -0.119 174.621 174.900 -0.267 0.000 1.037 69 G CA 0.636 45.630 45.100 -0.177 0.000 1.074 69 G HN 1.019 nan 8.290 nan 0.000 0.511 70 E N -0.623 119.251 120.200 -0.544 0.000 2.454 70 E HA 0.454 4.804 4.350 -0.000 0.000 0.315 70 E C -1.194 175.004 176.600 -0.671 0.000 0.907 70 E CA -0.726 55.413 56.400 -0.435 0.000 0.797 70 E CB 0.854 30.392 29.700 -0.270 0.000 1.396 70 E HN 0.277 nan 8.360 nan 0.000 0.389 71 Y N 1.080 121.175 120.300 -0.342 0.000 2.341 71 Y HA 0.524 5.074 4.550 -0.000 0.000 0.338 71 Y C 0.209 175.877 175.900 -0.386 0.000 0.965 71 Y CA -0.661 57.151 58.100 -0.479 0.000 1.108 71 Y CB 2.385 40.282 38.460 -0.938 0.000 1.180 71 Y HN 0.223 nan 8.280 nan 0.000 0.458 72 S N 3.227 119.018 115.700 0.152 0.000 2.503 72 S HA 0.626 5.096 4.470 -0.000 0.000 0.301 72 S C -1.513 173.419 174.600 0.553 0.000 1.087 72 S CA -0.616 57.775 58.200 0.318 0.000 1.042 72 S CB 1.117 64.457 63.200 0.233 0.000 1.043 72 S HN 0.532 nan 8.310 nan 0.000 0.489 73 L N 4.200 125.710 121.223 0.478 0.000 2.319 73 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 73 L C -1.760 175.194 176.870 0.140 0.000 1.005 73 L CA -0.321 54.725 54.840 0.343 0.000 0.828 73 L CB 0.526 42.673 42.059 0.147 0.000 1.227 73 L HN 0.595 nan 8.230 nan 0.000 0.415 74 Y N 5.691 126.061 120.300 0.117 0.000 2.304 74 Y HA 0.563 5.113 4.550 0.000 0.000 0.328 74 Y C 0.037 175.896 175.900 -0.069 0.000 1.123 74 Y CA -0.206 57.913 58.100 0.030 0.000 1.218 74 Y CB 1.183 39.666 38.460 0.038 0.000 1.207 74 Y HN 0.339 nan 8.280 nan 0.000 0.495 75 I N 2.543 123.079 120.570 -0.057 0.000 2.500 75 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 75 I C 0.538 176.435 176.117 -0.367 0.000 1.063 75 I CA -0.797 60.326 61.300 -0.295 0.000 1.062 75 I CB 1.290 38.897 38.000 -0.655 0.000 1.223 75 I HN 0.819 nan 8.210 nan 0.000 0.435 76 G N 5.702 114.301 108.800 -0.335 0.000 2.366 76 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.299 76 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.299 76 G C 0.993 175.708 174.900 -0.309 0.000 1.020 76 G CA 1.240 46.095 45.100 -0.408 0.000 1.026 76 G HN 0.872 nan 8.290 nan 0.000 0.512 77 R N -2.269 118.201 120.500 -0.051 0.000 3.621 77 R HA -0.188 4.152 4.340 -0.000 0.000 0.410 77 R C 0.982 177.441 176.300 0.265 0.000 0.541 77 R CA 2.116 58.284 56.100 0.114 0.000 1.518 77 R CB -1.822 28.517 30.300 0.066 0.000 2.022 77 R HN 0.839 nan 8.270 nan 0.000 0.356 78 H N 0.283 119.339 119.070 -0.024 0.000 2.603 78 H HA 0.378 4.934 4.556 -0.000 0.000 0.370 78 H C 0.046 175.247 175.328 -0.211 0.000 1.225 78 H CA -0.137 55.858 56.048 -0.089 0.000 1.410 78 H CB 0.939 30.637 29.762 -0.108 0.000 1.495 78 H HN 0.019 nan 8.280 nan 0.000 0.602 79 K N 1.608 121.915 120.400 -0.155 0.000 2.397 79 K HA 0.418 4.738 4.320 -0.000 0.000 0.253 79 K C -1.473 175.014 176.600 -0.188 0.000 0.932 79 K CA -0.701 55.344 56.287 -0.402 0.000 0.795 79 K CB 1.468 33.673 32.500 -0.492 0.000 1.159 79 K HN 0.426 nan 8.250 nan 0.000 0.424 80 V N -0.526 119.305 119.914 -0.139 0.000 2.962 80 V HA 0.743 4.863 4.120 -0.000 0.000 0.313 80 V C -0.940 175.180 176.094 0.042 0.000 1.099 80 V CA -0.515 61.778 62.300 -0.011 0.000 0.971 80 V CB 1.878 33.742 31.823 0.067 0.000 1.028 80 V HN 0.773 nan 8.190 nan 0.000 0.430 81 T N 1.899 116.490 114.554 0.062 0.000 2.909 81 T HA 0.750 5.100 4.350 -0.000 0.000 0.299 81 T C -0.564 174.180 174.700 0.073 0.000 1.073 81 T CA -0.524 61.616 62.100 0.067 0.000 0.999 81 T CB 1.821 70.692 68.868 0.005 0.000 1.098 81 T HN 0.921 nan 8.240 nan 0.000 0.477 82 S N 1.245 116.968 115.700 0.039 0.000 2.546 82 S HA 0.625 5.095 4.470 -0.000 0.000 0.274 82 S C -1.007 173.560 174.600 -0.056 0.000 1.121 82 S CA -0.945 57.265 58.200 0.016 0.000 0.887 82 S CB 1.738 64.998 63.200 0.101 0.000 1.094 82 S HN 0.565 nan 8.310 nan 0.000 0.474 83 K N 0.878 121.254 120.400 -0.041 0.000 2.221 83 K HA 0.865 5.185 4.320 -0.000 0.000 0.243 83 K C -1.255 175.328 176.600 -0.027 0.000 0.968 83 K CA -0.779 55.475 56.287 -0.055 0.000 0.846 83 K CB 2.058 34.526 32.500 -0.053 0.000 1.141 83 K HN 0.291 nan 8.250 nan 0.000 0.434 84 V N 2.295 122.199 119.914 -0.016 0.000 3.000 84 V HA 0.384 4.504 4.120 -0.000 0.000 0.300 84 V C -1.368 174.737 176.094 0.018 0.000 1.251 84 V CA -0.891 61.416 62.300 0.012 0.000 0.972 84 V CB 1.740 33.598 31.823 0.059 0.000 1.065 84 V HN 0.692 nan 8.190 nan 0.000 0.431 85 I N 5.816 126.395 120.570 0.016 0.000 2.598 85 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 85 I C 0.309 176.457 176.117 0.051 0.000 1.140 85 I CA 1.009 62.323 61.300 0.024 0.000 1.420 85 I CB 0.440 38.449 38.000 0.015 0.000 1.387 85 I HN 0.845 nan 8.210 nan 0.000 0.553 86 E N 5.343 125.582 120.200 0.066 0.000 2.401 86 E HA 0.455 4.805 4.350 -0.000 0.000 0.280 86 E C -1.561 175.109 176.600 0.115 0.000 1.039 86 E CA -1.221 55.239 56.400 0.099 0.000 0.814 86 E CB 1.117 30.903 29.700 0.144 0.000 1.275 86 E HN 0.206 nan 8.360 nan 0.000 0.448 87 K N 1.058 121.534 120.400 0.127 0.000 2.174 87 K HA 0.482 4.802 4.320 -0.000 0.000 0.275 87 K C -1.401 175.323 176.600 0.207 0.000 1.015 87 K CA -0.367 56.003 56.287 0.140 0.000 0.933 87 K CB 0.823 33.382 32.500 0.099 0.000 1.025 87 K HN 0.434 nan 8.250 nan 0.000 0.463 88 F N 4.161 124.142 119.950 0.052 0.000 2.518 88 F HA 0.505 5.032 4.527 -0.000 0.000 0.323 88 F C -2.217 173.610 175.800 0.044 0.000 1.129 88 F CA -1.966 56.066 58.000 0.052 0.000 0.920 88 F CB 1.098 40.119 39.000 0.034 0.000 1.160 88 F HN 0.460 nan 8.300 nan 0.000 0.440 89 P HA 0.805 nan 4.420 nan 0.000 0.287 89 P C -1.924 175.293 177.300 -0.138 0.000 1.270 89 P CA -0.634 62.038 63.100 -0.713 0.000 0.844 89 P CB 1.932 33.057 31.700 -0.957 0.000 1.068 90 A N 1.890 124.723 122.820 0.022 0.000 2.566 90 A HA 0.627 4.947 4.320 -0.000 0.000 0.297 90 A C -3.033 174.632 177.584 0.134 0.000 1.059 90 A CA -1.345 50.757 52.037 0.109 0.000 0.691 90 A CB 0.759 19.811 19.000 0.087 0.000 1.282 90 A HN 0.361 nan 8.150 nan 0.000 0.401 91 P HA 0.289 nan 4.420 nan 0.000 0.264 91 P C -0.590 176.784 177.300 0.123 0.000 1.193 91 P CA 0.191 63.229 63.100 -0.103 0.000 0.763 91 P CB 0.847 32.431 31.700 -0.193 0.000 0.810 92 V N 3.856 123.882 119.914 0.187 0.000 2.823 92 V HA 0.398 4.518 4.120 -0.000 0.000 0.312 92 V C -1.088 175.142 176.094 0.226 0.000 1.072 92 V CA -0.689 61.735 62.300 0.207 0.000 0.937 92 V CB 1.917 33.866 31.823 0.210 0.000 1.013 92 V HN 0.604 nan 8.190 nan 0.000 0.430 93 H N 6.340 125.464 119.070 0.090 0.000 2.539 93 H HA 0.553 5.109 4.556 0.000 0.000 0.332 93 H C -1.469 173.773 175.328 -0.143 0.000 1.031 93 H CA -0.502 55.564 56.048 0.029 0.000 1.206 93 H CB 1.538 31.433 29.762 0.222 0.000 1.446 93 H HN 0.582 nan 8.280 nan 0.000 0.496 94 I N 5.316 125.391 120.570 -0.824 0.000 2.389 94 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 94 I C -0.355 175.349 176.117 -0.688 0.000 0.999 94 I CA -0.451 60.405 61.300 -0.740 0.000 1.129 94 I CB 1.453 38.921 38.000 -0.887 0.000 1.288 94 I HN 0.460 nan 8.210 nan 0.000 0.444 95 c N 5.575 124.030 118.600 -0.242 0.000 2.382 95 c HA 0.721 5.290 4.570 -0.000 0.000 0.327 95 c C -0.177 173.975 174.090 0.103 0.000 1.250 95 c CA -0.638 55.665 56.329 -0.043 0.000 1.707 95 c CB 1.657 44.204 42.510 0.062 0.000 2.272 95 c HN 0.580 nan 8.230 nan 0.000 0.506 96 V N 4.902 124.835 119.914 0.032 0.000 2.525 96 V HA 0.752 4.872 4.120 -0.000 0.000 0.299 96 V C -0.146 175.857 176.094 -0.152 0.000 1.034 96 V CA 0.098 62.332 62.300 -0.111 0.000 0.863 96 V CB 1.988 33.696 31.823 -0.193 0.000 0.999 96 V HN 1.056 nan 8.190 nan 0.000 0.423 97 S N 5.537 121.140 115.700 -0.162 0.000 2.621 97 S HA 0.862 5.332 4.470 -0.000 0.000 0.302 97 S C -1.272 173.178 174.600 -0.250 0.000 1.093 97 S CA -0.660 57.404 58.200 -0.227 0.000 1.017 97 S CB 1.951 65.103 63.200 -0.081 0.000 1.077 97 S HN 1.118 nan 8.310 nan 0.000 0.517 98 W N 0.799 121.745 121.300 -0.589 0.000 3.439 98 W HA 0.509 5.169 4.660 0.000 0.000 0.323 98 W C -1.606 174.795 176.519 -0.197 0.000 1.174 98 W CA -0.299 56.806 57.345 -0.401 0.000 1.224 98 W CB 1.424 30.602 29.460 -0.469 0.000 1.348 98 W HN 0.881 nan 8.180 nan 0.000 0.498 99 E N 2.925 122.734 120.200 -0.652 0.000 2.158 99 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 99 E C 0.693 176.691 176.600 -1.004 0.000 0.911 99 E CA -0.069 56.000 56.400 -0.553 0.000 0.767 99 E CB 2.193 31.700 29.700 -0.323 0.000 1.120 99 E HN 0.393 nan 8.360 nan 0.000 0.405 100 S N 2.471 117.775 115.700 -0.660 0.000 2.351 100 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 100 S C 1.807 176.218 174.600 -0.314 0.000 1.035 100 S CA 2.264 60.152 58.200 -0.520 0.000 1.031 100 S CB -0.216 63.078 63.200 0.156 0.000 0.928 100 S HN 0.625 nan 8.310 nan 0.000 0.433 101 S N 0.603 116.210 115.700 -0.155 0.000 2.442 101 S HA -0.033 4.437 4.470 -0.000 0.000 0.236 101 S C 1.815 176.335 174.600 -0.133 0.000 1.007 101 S CA 1.388 59.535 58.200 -0.088 0.000 0.965 101 S CB -0.524 62.653 63.200 -0.038 0.000 0.773 101 S HN 0.585 nan 8.310 nan 0.000 0.504 102 S N 0.336 115.898 115.700 -0.230 0.000 2.502 102 S HA 0.510 4.980 4.470 -0.000 0.000 0.228 102 S C 1.788 176.255 174.600 -0.221 0.000 1.061 102 S CA 0.215 58.295 58.200 -0.199 0.000 0.935 102 S CB -0.302 62.781 63.200 -0.195 0.000 0.809 102 S HN 1.012 nan 8.310 nan 0.000 0.510 103 G N 1.552 110.093 108.800 -0.432 0.000 2.212 103 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.266 103 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.266 103 G C 0.076 174.842 174.900 -0.223 0.000 0.978 103 G CA 0.027 44.951 45.100 -0.294 0.000 0.632 103 G HN 0.422 nan 8.290 nan 0.000 0.537 104 I N 2.089 122.482 120.570 -0.295 0.000 2.494 104 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 104 I C 1.049 177.091 176.117 -0.125 0.000 1.106 104 I CA -0.128 61.085 61.300 -0.144 0.000 1.369 104 I CB 0.108 38.034 38.000 -0.124 0.000 1.410 104 I HN 0.417 nan 8.210 nan 0.000 0.523 105 A N 7.395 130.259 122.820 0.073 0.000 2.290 105 A HA 0.558 4.878 4.320 -0.000 0.000 0.310 105 A C 0.076 177.617 177.584 -0.073 0.000 1.202 105 A CA -0.586 51.499 52.037 0.080 0.000 0.837 105 A CB 0.586 19.669 19.000 0.139 0.000 1.139 105 A HN 0.720 nan 8.150 nan 0.000 0.509 106 E N 1.109 121.238 120.200 -0.118 0.000 2.171 106 E HA 0.497 4.847 4.350 -0.000 0.000 0.271 106 E C -1.669 174.842 176.600 -0.150 0.000 0.916 106 E CA -0.254 56.099 56.400 -0.078 0.000 0.774 106 E CB 1.758 31.526 29.700 0.113 0.000 1.128 106 E HN 0.545 nan 8.360 nan 0.000 0.403 107 F N 1.636 121.530 119.950 -0.093 0.000 2.443 107 F HA 0.390 4.917 4.527 -0.000 0.000 0.335 107 F C -0.737 174.895 175.800 -0.280 0.000 1.104 107 F CA -0.559 57.391 58.000 -0.084 0.000 1.013 107 F CB 0.943 39.901 39.000 -0.071 0.000 1.136 107 F HN 0.407 nan 8.300 nan 0.000 0.470 108 W N 6.020 127.391 121.300 0.119 0.000 2.466 108 W HA 0.500 5.160 4.660 -0.000 0.000 0.303 108 W C -1.331 175.155 176.519 -0.056 0.000 0.999 108 W CA -0.554 56.800 57.345 0.015 0.000 1.437 108 W CB 0.832 30.293 29.460 0.002 0.000 1.274 108 W HN 0.034 nan 8.180 nan 0.000 0.417 109 I N 4.463 125.060 120.570 0.045 0.000 2.304 109 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 109 I C 0.529 176.645 176.117 -0.002 0.000 1.018 109 I CA -0.728 60.535 61.300 -0.062 0.000 1.260 109 I CB 0.695 38.615 38.000 -0.134 0.000 1.390 109 I HN 0.575 nan 8.210 nan 0.000 0.475 110 N N 5.103 123.824 118.700 0.036 0.000 2.857 110 N HA -0.223 4.517 4.740 -0.000 0.000 0.242 110 N C 1.051 176.257 175.510 -0.507 0.000 0.983 110 N CA 1.784 54.770 53.050 -0.107 0.000 0.934 110 N CB -0.959 37.488 38.487 -0.068 0.000 1.115 110 N HN 1.070 nan 8.380 nan 0.000 0.593 111 G N -3.466 105.242 108.800 -0.154 0.000 2.260 111 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.179 111 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.179 111 G C -0.036 174.960 174.900 0.161 0.000 1.002 111 G CA 0.177 45.220 45.100 -0.094 0.000 0.677 111 G HN 0.439 nan 8.290 nan 0.000 0.486 112 T N 4.130 118.726 114.554 0.070 0.000 2.799 112 T HA 0.587 4.937 4.350 -0.000 0.000 0.286 112 T C -2.384 172.198 174.700 -0.198 0.000 0.973 112 T CA -0.951 61.142 62.100 -0.012 0.000 1.035 112 T CB 2.439 71.273 68.868 -0.057 0.000 0.932 112 T HN 0.163 nan 8.240 nan 0.000 0.469 113 P HA 0.288 nan 4.420 nan 0.000 0.275 113 P C -0.546 176.437 177.300 -0.527 0.000 1.227 113 P CA -0.397 62.040 63.100 -1.105 0.000 0.781 113 P CB 0.913 31.897 31.700 -1.192 0.000 0.906 114 L N 2.297 123.252 121.223 -0.446 0.000 2.376 114 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 114 L C 0.356 177.137 176.870 -0.149 0.000 1.035 114 L CA -1.513 53.214 54.840 -0.188 0.000 0.800 114 L CB 1.435 43.473 42.059 -0.036 0.000 1.290 114 L HN 0.075 nan 8.230 nan 0.000 0.462 115 V N 1.909 121.784 119.914 -0.066 0.000 2.509 115 V HA -0.082 4.038 4.120 -0.000 0.000 0.297 115 V C 0.442 176.529 176.094 -0.012 0.000 1.014 115 V CA 0.082 62.356 62.300 -0.042 0.000 1.127 115 V CB 0.065 31.878 31.823 -0.017 0.000 0.925 115 V HN 0.586 nan 8.190 nan 0.000 0.480 116 K N 4.774 125.153 120.400 -0.036 0.000 2.469 116 K HA 0.193 4.513 4.320 -0.000 0.000 0.274 116 K C 0.040 176.648 176.600 0.014 0.000 0.983 116 K CA 0.445 56.721 56.287 -0.018 0.000 0.974 116 K CB 0.333 32.814 32.500 -0.032 0.000 0.913 116 K HN 0.556 nan 8.250 nan 0.000 0.493 117 K N 0.518 120.938 120.400 0.033 0.000 2.512 117 K HA 0.519 4.839 4.320 -0.000 0.000 0.263 117 K C -0.647 175.989 176.600 0.060 0.000 0.966 117 K CA -0.975 55.343 56.287 0.051 0.000 0.851 117 K CB 2.321 34.872 32.500 0.086 0.000 1.395 117 K HN 0.751 nan 8.250 nan 0.000 0.440 118 G N 1.265 110.103 108.800 0.063 0.000 2.566 118 G HA2 0.756 4.716 3.960 -0.000 0.000 0.311 118 G HA3 0.756 4.716 3.960 -0.000 0.000 0.311 118 G C -1.153 173.819 174.900 0.120 0.000 1.322 118 G CA -0.704 44.444 45.100 0.080 0.000 0.969 118 G HN 0.521 nan 8.290 nan 0.000 0.490 119 L N -0.731 120.621 121.223 0.214 0.000 2.612 119 L HA 0.740 5.080 4.340 -0.000 0.000 0.256 119 L C 0.295 177.370 176.870 0.342 0.000 0.949 119 L CA -1.265 53.715 54.840 0.234 0.000 0.867 119 L CB 1.884 44.060 42.059 0.194 0.000 1.417 119 L HN 0.648 nan 8.230 nan 0.000 0.414 120 R N 0.721 121.373 120.500 0.254 0.000 3.525 120 R HA -0.177 4.163 4.340 -0.000 0.000 0.276 120 R C -0.087 176.385 176.300 0.286 0.000 1.116 120 R CA 1.097 57.333 56.100 0.227 0.000 0.745 120 R CB -1.229 29.094 30.300 0.039 0.000 1.185 120 R HN 0.923 nan 8.270 nan 0.000 0.454 121 Q N 0.893 120.790 119.800 0.162 0.000 2.257 121 Q HA 0.171 4.511 4.340 -0.000 0.000 0.273 121 Q C 0.850 176.874 176.000 0.040 0.000 1.153 121 Q CA 1.465 57.299 55.803 0.052 0.000 0.922 121 Q CB 0.192 28.936 28.738 0.009 0.000 1.242 121 Q HN 0.512 nan 8.270 nan 0.000 0.409 122 G N 3.879 112.685 108.800 0.010 0.000 2.186 122 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.130 122 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.130 122 G C -1.169 173.607 174.900 -0.206 0.000 1.031 122 G CA -0.142 44.914 45.100 -0.073 0.000 0.697 122 G HN 0.651 nan 8.290 nan 0.000 0.494 123 Y N 0.151 120.305 120.300 -0.244 0.000 2.462 123 Y HA 0.754 5.304 4.550 -0.000 0.000 0.346 123 Y C -1.085 174.718 175.900 -0.162 0.000 0.976 123 Y CA -1.978 55.966 58.100 -0.259 0.000 1.044 123 Y CB 1.241 39.744 38.460 0.072 0.000 1.230 123 Y HN 0.104 nan 8.280 nan 0.000 0.455 124 F N 5.701 125.491 119.950 -0.267 0.000 2.493 124 F HA 0.496 5.023 4.527 -0.000 0.000 0.329 124 F C -0.051 175.542 175.800 -0.344 0.000 1.126 124 F CA -1.503 56.440 58.000 -0.095 0.000 0.937 124 F CB 0.774 39.743 39.000 -0.053 0.000 1.146 124 F HN 0.397 nan 8.300 nan 0.000 0.442 125 V N 1.269 121.289 119.914 0.176 0.000 2.843 125 V HA 0.240 4.360 4.120 -0.000 0.000 0.305 125 V C 0.384 176.548 176.094 0.117 0.000 1.065 125 V CA -0.412 61.984 62.300 0.161 0.000 1.116 125 V CB 0.806 32.654 31.823 0.041 0.000 0.968 125 V HN 0.794 nan 8.190 nan 0.000 0.487 126 E N 2.860 123.145 120.200 0.142 0.000 2.374 126 E HA 0.532 4.882 4.350 -0.000 0.000 0.260 126 E C 0.248 176.941 176.600 0.155 0.000 1.101 126 E CA 0.160 56.623 56.400 0.104 0.000 0.907 126 E CB 1.682 31.414 29.700 0.054 0.000 1.014 126 E HN 1.052 nan 8.360 nan 0.000 0.427 127 A N 1.688 124.565 122.820 0.095 0.000 2.274 127 A HA 0.236 4.556 4.320 -0.000 0.000 0.297 127 A C -0.157 177.456 177.584 0.048 0.000 1.191 127 A CA -0.309 51.788 52.037 0.100 0.000 0.889 127 A CB 0.664 19.708 19.000 0.073 0.000 1.294 127 A HN 0.698 nan 8.150 nan 0.000 0.506 128 Q N -1.478 118.353 119.800 0.052 0.000 2.451 128 Q HA -0.113 4.227 4.340 -0.000 0.000 0.334 128 Q C -2.390 173.639 176.000 0.049 0.000 1.462 128 Q CA 0.796 56.629 55.803 0.051 0.000 0.876 128 Q CB -1.686 27.079 28.738 0.046 0.000 1.125 128 Q HN 0.676 nan 8.270 nan 0.000 0.358 129 P HA 0.532 nan 4.420 nan 0.000 0.314 129 P C -0.810 176.439 177.300 -0.085 0.000 1.306 129 P CA -0.560 62.423 63.100 -0.196 0.000 0.782 129 P CB 0.965 32.287 31.700 -0.630 0.000 1.337 130 K N -0.035 120.246 120.400 -0.198 0.000 2.764 130 K HA 0.455 4.775 4.320 -0.000 0.000 0.239 130 K C -1.249 175.221 176.600 -0.217 0.000 1.048 130 K CA -0.165 56.003 56.287 -0.198 0.000 1.057 130 K CB -0.425 31.898 32.500 -0.296 0.000 1.251 130 K HN 0.228 nan 8.250 nan 0.000 0.524 131 I N 4.262 124.724 120.570 -0.178 0.000 2.352 131 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 131 I C -0.153 175.863 176.117 -0.169 0.000 1.036 131 I CA -0.564 60.601 61.300 -0.224 0.000 1.336 131 I CB 1.138 39.048 38.000 -0.151 0.000 1.407 131 I HN 0.248 nan 8.210 nan 0.000 0.497 132 V N 5.625 125.415 119.914 -0.206 0.000 2.555 132 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 132 V C -0.818 175.197 176.094 -0.132 0.000 1.038 132 V CA -0.826 61.417 62.300 -0.095 0.000 0.887 132 V CB 1.833 33.627 31.823 -0.047 0.000 0.991 132 V HN 0.402 nan 8.190 nan 0.000 0.434 133 L N 4.909 126.121 121.223 -0.019 0.000 2.313 133 L HA 0.926 5.266 4.340 -0.000 0.000 0.283 133 L C 0.980 177.712 176.870 -0.231 0.000 1.013 133 L CA 1.260 56.066 54.840 -0.056 0.000 0.816 133 L CB 0.922 43.085 42.059 0.174 0.000 1.236 133 L HN 1.227 nan 8.230 nan 0.000 0.419 134 G N 2.043 110.541 108.800 -0.503 0.000 2.232 134 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.226 134 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.226 134 G C 0.241 174.987 174.900 -0.257 0.000 0.996 134 G CA -0.363 44.290 45.100 -0.746 0.000 0.626 134 G HN 0.457 nan 8.290 nan 0.000 0.509 135 Q N -0.141 119.590 119.800 -0.115 0.000 2.456 135 Q HA 0.530 4.870 4.340 -0.000 0.000 0.283 135 Q C -1.269 174.788 176.000 0.096 0.000 1.084 135 Q CA -0.704 55.113 55.803 0.023 0.000 0.801 135 Q CB 1.936 30.684 28.738 0.017 0.000 1.434 135 Q HN 0.313 nan 8.270 nan 0.000 0.419 136 E N 1.727 122.024 120.200 0.162 0.000 2.156 136 E HA 0.228 4.578 4.350 -0.000 0.000 0.279 136 E C -1.012 175.631 176.600 0.072 0.000 0.965 136 E CA -0.319 56.151 56.400 0.117 0.000 0.789 136 E CB 1.141 30.930 29.700 0.147 0.000 1.098 136 E HN 0.422 nan 8.360 nan 0.000 0.397 137 Q N 2.535 122.326 119.800 -0.015 0.000 2.243 137 Q HA 0.144 4.484 4.340 -0.000 0.000 0.252 137 Q C -0.395 175.535 176.000 -0.117 0.000 0.909 137 Q CA -0.202 55.534 55.803 -0.112 0.000 0.922 137 Q CB 1.231 29.900 28.738 -0.115 0.000 1.215 137 Q HN 0.386 nan 8.270 nan 0.000 0.427 138 D N -0.270 120.034 120.400 -0.160 0.000 2.454 138 D HA 0.056 4.696 4.640 -0.000 0.000 0.214 138 D C -0.248 175.985 176.300 -0.112 0.000 1.088 138 D CA 0.363 54.289 54.000 -0.122 0.000 0.855 138 D CB 0.833 41.566 40.800 -0.112 0.000 1.025 138 D HN 0.485 nan 8.370 nan 0.000 0.502 139 S N -1.397 114.219 115.700 -0.139 0.000 2.806 139 S HA 0.277 4.747 4.470 -0.000 0.000 0.306 139 S C -0.696 173.884 174.600 -0.033 0.000 1.167 139 S CA -0.770 57.380 58.200 -0.084 0.000 0.847 139 S CB 0.712 63.850 63.200 -0.102 0.000 1.216 139 S HN -0.038 nan 8.310 nan 0.000 0.532 140 Y N 1.985 122.199 120.300 -0.143 0.000 2.525 140 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 140 Y C 1.409 177.218 175.900 -0.151 0.000 1.248 140 Y CA 0.136 58.154 58.100 -0.136 0.000 1.882 140 Y CB -1.013 37.385 38.460 -0.102 0.000 1.811 140 Y HN 1.269 nan 8.280 nan 0.000 0.434 141 G N 1.907 110.570 108.800 -0.228 0.000 2.163 141 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.213 141 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.213 141 G C 0.320 175.007 174.900 -0.354 0.000 0.991 141 G CA -0.112 44.803 45.100 -0.309 0.000 0.653 141 G HN 1.215 nan 8.290 nan 0.000 0.518 142 G N -1.406 107.093 108.800 -0.503 0.000 2.772 142 G HA2 0.641 4.601 3.960 -0.000 0.000 0.284 142 G HA3 0.641 4.601 3.960 -0.000 0.000 0.284 142 G C -0.089 174.227 174.900 -0.974 0.000 1.217 142 G CA 0.309 44.847 45.100 -0.937 0.000 0.831 142 G HN 0.917 nan 8.290 nan 0.000 0.523 143 K N 0.001 119.927 120.400 -0.790 0.000 3.619 143 K HA -0.151 4.169 4.320 -0.000 0.000 0.275 143 K C -0.763 175.602 176.600 -0.393 0.000 0.993 143 K CA 0.379 56.406 56.287 -0.432 0.000 0.787 143 K CB -1.317 31.037 32.500 -0.244 0.000 1.431 143 K HN 0.287 nan 8.250 nan 0.000 0.451 144 F N 0.854 120.785 119.950 -0.033 0.000 2.410 144 F HA 0.198 4.725 4.527 0.000 0.000 0.334 144 F C 1.265 177.065 175.800 -0.000 0.000 1.134 144 F CA -0.384 57.602 58.000 -0.023 0.000 1.227 144 F CB 0.530 39.520 39.000 -0.016 0.000 1.194 144 F HN 0.030 nan 8.300 nan 0.000 0.571 145 D N 1.433 121.953 120.400 0.199 0.000 2.381 145 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 145 D C 0.938 177.314 176.300 0.128 0.000 1.068 145 D CA -0.461 53.616 54.000 0.128 0.000 0.832 145 D CB 1.771 42.629 40.800 0.096 0.000 1.101 145 D HN 0.553 nan 8.370 nan 0.000 0.515 146 R N 1.374 121.935 120.500 0.101 0.000 2.120 146 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 146 R C 1.663 178.004 176.300 0.068 0.000 1.123 146 R CA 1.354 57.499 56.100 0.074 0.000 0.975 146 R CB 0.119 30.454 30.300 0.058 0.000 0.866 146 R HN 0.399 nan 8.270 nan 0.000 0.446 147 S N -0.813 114.933 115.700 0.078 0.000 2.603 147 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 147 S C 1.229 175.899 174.600 0.116 0.000 0.972 147 S CA 0.572 58.822 58.200 0.083 0.000 0.935 147 S CB 0.286 63.534 63.200 0.080 0.000 0.769 147 S HN 0.446 nan 8.310 nan 0.000 0.536 148 Q N 1.014 120.893 119.800 0.132 0.000 2.157 148 Q HA 0.202 4.542 4.340 -0.000 0.000 0.235 148 Q C -0.156 175.933 176.000 0.149 0.000 0.803 148 Q CA -0.024 55.883 55.803 0.174 0.000 0.967 148 Q CB 1.101 29.989 28.738 0.249 0.000 1.150 148 Q HN 0.680 nan 8.270 nan 0.000 0.482 149 S N 0.613 116.368 115.700 0.092 0.000 2.563 149 S HA -0.022 4.448 4.470 -0.000 0.000 0.294 149 S C -0.274 174.334 174.600 0.012 0.000 1.279 149 S CA -0.344 57.876 58.200 0.032 0.000 1.069 149 S CB 0.116 63.310 63.200 -0.010 0.000 0.828 149 S HN 0.256 nan 8.310 nan 0.000 0.497 150 F N 4.906 124.738 119.950 -0.197 0.000 2.421 150 F HA 0.474 5.001 4.527 -0.000 0.000 0.358 150 F C 0.047 175.656 175.800 -0.317 0.000 1.115 150 F CA -0.866 56.959 58.000 -0.292 0.000 1.160 150 F CB 0.723 39.544 39.000 -0.299 0.000 1.123 150 F HN 0.637 nan 8.300 nan 0.000 0.508 151 V N 6.890 126.299 119.914 -0.842 0.000 2.384 151 V HA 1.005 5.125 4.120 -0.000 0.000 0.287 151 V C -0.224 175.305 176.094 -0.941 0.000 1.020 151 V CA 0.652 62.577 62.300 -0.626 0.000 0.850 151 V CB 0.503 32.134 31.823 -0.320 0.000 0.987 151 V HN 1.218 nan 8.190 nan 0.000 0.436 152 G N 4.940 113.375 108.800 -0.609 0.000 2.441 152 G HA2 0.241 4.201 3.960 -0.000 0.000 0.222 152 G HA3 0.241 4.201 3.960 -0.000 0.000 0.222 152 G C -1.199 173.756 174.900 0.092 0.000 1.254 152 G CA -0.380 44.452 45.100 -0.446 0.000 0.959 152 G HN 0.806 nan 8.290 nan 0.000 0.474 153 E N -0.439 119.917 120.200 0.260 0.000 2.256 153 E HA 0.649 4.999 4.350 -0.000 0.000 0.268 153 E C -1.153 175.827 176.600 0.633 0.000 0.877 153 E CA -0.511 56.169 56.400 0.467 0.000 0.757 153 E CB 2.616 32.566 29.700 0.418 0.000 1.183 153 E HN 0.393 nan 8.360 nan 0.000 0.418 154 I N 2.193 123.133 120.570 0.616 0.000 2.447 154 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 154 I C 0.070 176.329 176.117 0.237 0.000 1.023 154 I CA -0.455 61.107 61.300 0.435 0.000 1.083 154 I CB 1.957 40.135 38.000 0.297 0.000 1.245 154 I HN 0.555 nan 8.210 nan 0.000 0.434 155 G N 2.408 111.272 108.800 0.107 0.000 2.730 155 G HA2 0.465 4.425 3.960 -0.000 0.000 0.289 155 G HA3 0.465 4.425 3.960 -0.000 0.000 0.289 155 G C -1.008 173.449 174.900 -0.738 0.000 1.341 155 G CA -0.558 44.348 45.100 -0.323 0.000 0.932 155 G HN 0.652 nan 8.290 nan 0.000 0.481 156 D N -0.773 118.840 120.400 -1.312 0.000 2.755 156 D HA -0.156 4.484 4.640 -0.000 0.000 0.227 156 D C 0.263 176.191 176.300 -0.621 0.000 1.211 156 D CA 0.277 53.758 54.000 -0.865 0.000 0.663 156 D CB -0.425 40.347 40.800 -0.047 0.000 0.983 156 D HN 0.211 nan 8.370 nan 0.000 0.407 157 L N 1.327 121.859 121.223 -1.152 0.000 2.313 157 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 157 L C -0.605 175.968 176.870 -0.496 0.000 1.092 157 L CA 0.161 54.709 54.840 -0.486 0.000 0.831 157 L CB -0.160 41.669 42.059 -0.384 0.000 1.159 157 L HN 0.150 nan 8.230 nan 0.000 0.442 158 Y N 4.966 125.203 120.300 -0.105 0.000 2.545 158 Y HA 0.599 5.149 4.550 0.000 0.000 0.348 158 Y C -0.007 175.631 175.900 -0.438 0.000 1.002 158 Y CA -0.717 57.178 58.100 -0.342 0.000 1.039 158 Y CB 2.180 40.309 38.460 -0.552 0.000 1.271 158 Y HN 0.598 nan 8.280 nan 0.000 0.467 159 M N 3.072 122.399 119.600 -0.454 0.000 2.238 159 M HA 0.411 4.891 4.480 -0.000 0.000 0.278 159 M C -2.337 173.777 176.300 -0.311 0.000 1.040 159 M CA -0.242 54.915 55.300 -0.239 0.000 0.969 159 M CB 1.700 34.286 32.600 -0.023 0.000 1.694 159 M HN 0.648 nan 8.290 nan 0.000 0.472 160 W N 3.105 124.510 121.300 0.176 0.000 2.647 160 W HA 0.367 5.027 4.660 0.000 0.000 0.353 160 W C -0.052 176.573 176.519 0.176 0.000 1.080 160 W CA -0.386 57.047 57.345 0.147 0.000 1.208 160 W CB 1.377 30.893 29.460 0.095 0.000 1.396 160 W HN 0.668 nan 8.180 nan 0.000 0.573 161 D N 0.320 120.944 120.400 0.374 0.000 2.706 161 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 161 D C -0.088 176.363 176.300 0.252 0.000 1.231 161 D CA 0.072 54.252 54.000 0.299 0.000 0.828 161 D CB 0.037 40.964 40.800 0.211 0.000 1.015 161 D HN 0.173 nan 8.370 nan 0.000 0.484 162 S N -1.532 114.317 115.700 0.249 0.000 2.541 162 S HA 0.355 4.825 4.470 -0.000 0.000 0.271 162 S C -0.514 174.127 174.600 0.067 0.000 1.133 162 S CA -0.935 57.342 58.200 0.129 0.000 0.876 162 S CB 1.819 65.062 63.200 0.071 0.000 1.105 162 S HN -0.050 nan 8.310 nan 0.000 0.470 163 V N 3.032 122.950 119.914 0.007 0.000 2.403 163 V HA 0.141 4.261 4.120 -0.000 0.000 0.265 163 V C 0.072 176.098 176.094 -0.113 0.000 1.034 163 V CA -0.240 62.029 62.300 -0.052 0.000 1.036 163 V CB -0.407 31.381 31.823 -0.058 0.000 1.032 163 V HN 0.750 nan 8.190 nan 0.000 0.478 164 L N 10.258 131.374 121.223 -0.177 0.000 2.455 164 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 164 L C -1.446 175.256 176.870 -0.280 0.000 1.174 164 L CA -0.696 53.963 54.840 -0.301 0.000 0.869 164 L CB 0.458 42.243 42.059 -0.456 0.000 1.130 164 L HN 0.447 nan 8.230 nan 0.000 0.474 165 P HA 0.170 nan 4.420 nan 0.000 0.272 165 P C -2.344 174.754 177.300 -0.338 0.000 1.240 165 P CA -1.423 61.543 63.100 -0.224 0.000 0.791 165 P CB 0.113 31.709 31.700 -0.174 0.000 0.978 166 P HA -0.202 nan 4.420 nan 0.000 0.216 166 P C 1.524 178.591 177.300 -0.387 0.000 1.150 166 P CA 1.698 64.514 63.100 -0.472 0.000 0.843 166 P CB -0.158 31.472 31.700 -0.117 0.000 0.787 167 E N -0.762 119.297 120.200 -0.236 0.000 2.150 167 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 167 E C 1.313 177.784 176.600 -0.215 0.000 0.985 167 E CA 1.197 57.489 56.400 -0.180 0.000 0.814 167 E CB -1.222 28.402 29.700 -0.125 0.000 0.752 167 E HN 0.250 nan 8.360 nan 0.000 0.466 168 N N 0.773 119.306 118.700 -0.277 0.000 2.354 168 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 168 N C 1.850 177.146 175.510 -0.356 0.000 1.021 168 N CA 0.430 53.289 53.050 -0.319 0.000 0.887 168 N CB -0.014 38.241 38.487 -0.386 0.000 0.974 168 N HN 0.179 nan 8.380 nan 0.000 0.437 169 I N 0.688 120.999 120.570 -0.431 0.000 2.202 169 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 169 I C 1.978 177.959 176.117 -0.227 0.000 1.091 169 I CA 0.829 61.869 61.300 -0.434 0.000 1.368 169 I CB -0.812 36.634 38.000 -0.923 0.000 1.058 169 I HN 0.088 nan 8.210 nan 0.000 0.410 170 L N 0.209 121.298 121.223 -0.225 0.000 2.201 170 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 170 L C 2.593 179.453 176.870 -0.017 0.000 1.105 170 L CA 0.917 55.720 54.840 -0.061 0.000 0.775 170 L CB -0.352 41.673 42.059 -0.056 0.000 0.913 170 L HN 0.135 nan 8.230 nan 0.000 0.440 171 S N -0.378 115.265 115.700 -0.095 0.000 2.368 171 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 171 S C 2.201 176.742 174.600 -0.098 0.000 1.029 171 S CA 1.099 59.241 58.200 -0.097 0.000 0.988 171 S CB -0.305 62.818 63.200 -0.129 0.000 0.838 171 S HN 0.514 nan 8.310 nan 0.000 0.462 172 A N 0.745 123.512 122.820 -0.088 0.000 1.930 172 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 172 A C 1.961 179.481 177.584 -0.107 0.000 1.175 172 A CA 1.558 53.584 52.037 -0.019 0.000 0.627 172 A CB -0.915 18.154 19.000 0.115 0.000 0.815 172 A HN 0.618 nan 8.150 nan 0.000 0.443 173 Y N 0.483 120.561 120.300 -0.371 0.000 2.145 173 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 173 Y C 2.172 177.853 175.900 -0.366 0.000 1.145 173 Y CA 2.302 59.962 58.100 -0.732 0.000 1.148 173 Y CB -0.594 37.586 38.460 -0.467 0.000 0.981 173 Y HN 0.359 nan 8.280 nan 0.000 0.507 174 Q N 0.168 119.689 119.800 -0.465 0.000 2.500 174 Q HA 0.106 4.446 4.340 -0.000 0.000 0.213 174 Q C 1.375 177.180 176.000 -0.324 0.000 0.974 174 Q CA 1.121 56.641 55.803 -0.471 0.000 0.918 174 Q CB -0.166 28.449 28.738 -0.205 0.000 0.980 174 Q HN 0.769 nan 8.270 nan 0.000 0.505 175 G N 0.194 108.842 108.800 -0.253 0.000 2.144 175 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 175 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 175 G C 0.245 175.092 174.900 -0.089 0.000 0.988 175 G CA 0.291 45.305 45.100 -0.143 0.000 0.659 175 G HN 0.391 nan 8.290 nan 0.000 0.522 176 T N 0.229 114.723 114.554 -0.100 0.000 3.149 176 T HA 0.658 5.008 4.350 -0.000 0.000 0.373 176 T C -2.337 172.308 174.700 -0.091 0.000 1.364 176 T CA -1.563 60.490 62.100 -0.079 0.000 1.110 176 T CB 2.085 70.908 68.868 -0.075 0.000 1.127 176 T HN 0.189 nan 8.240 nan 0.000 0.576 177 P HA 0.417 nan 4.420 nan 0.000 0.292 177 P C -0.290 176.968 177.300 -0.070 0.000 1.287 177 P CA -0.746 62.237 63.100 -0.195 0.000 0.800 177 P CB 0.969 32.281 31.700 -0.646 0.000 0.945 178 L N 6.323 127.567 121.223 0.035 0.000 2.453 178 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 178 L C -1.785 175.289 176.870 0.340 0.000 1.182 178 L CA -1.162 53.734 54.840 0.093 0.000 0.858 178 L CB -0.871 41.113 42.059 -0.124 0.000 1.120 178 L HN 0.281 nan 8.230 nan 0.000 0.474 179 P HA -0.004 nan 4.420 nan 0.000 0.256 179 P C -0.778 176.759 177.300 0.395 0.000 1.173 179 P CA 0.131 63.380 63.100 0.249 0.000 0.768 179 P CB 0.394 32.190 31.700 0.160 0.000 0.758 180 A N 4.045 127.009 122.820 0.240 0.000 2.388 180 A HA 0.206 4.526 4.320 -0.000 0.000 0.257 180 A C 0.934 178.547 177.584 0.048 0.000 1.095 180 A CA -0.312 51.686 52.037 -0.066 0.000 0.791 180 A CB 0.037 18.919 19.000 -0.197 0.000 1.029 180 A HN 0.584 nan 8.150 nan 0.000 0.489 181 N N 1.485 120.218 118.700 0.055 0.000 2.388 181 N HA 0.140 4.880 4.740 -0.000 0.000 0.176 181 N C 0.881 176.434 175.510 0.071 0.000 1.062 181 N CA 0.491 53.604 53.050 0.104 0.000 0.895 181 N CB 0.174 38.761 38.487 0.168 0.000 1.018 181 N HN 0.607 nan 8.380 nan 0.000 0.456 182 I N -0.656 119.938 120.570 0.039 0.000 3.196 182 I HA 0.151 4.321 4.170 -0.000 0.000 0.248 182 I C -0.494 175.659 176.117 0.059 0.000 1.105 182 I CA 0.280 61.620 61.300 0.066 0.000 1.482 182 I CB 0.465 38.522 38.000 0.096 0.000 1.400 182 I HN -0.004 nan 8.210 nan 0.000 0.464 183 L N 1.337 122.566 121.223 0.011 0.000 2.372 183 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 183 L C -1.147 175.703 176.870 -0.033 0.000 0.989 183 L CA -0.220 54.641 54.840 0.036 0.000 0.841 183 L CB 0.736 42.854 42.059 0.098 0.000 1.225 183 L HN 0.041 nan 8.230 nan 0.000 0.414 184 D N 1.813 122.221 120.400 0.015 0.000 2.308 184 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 184 D C 0.490 176.765 176.300 -0.041 0.000 1.059 184 D CA -0.357 53.660 54.000 0.028 0.000 0.830 184 D CB 1.255 42.131 40.800 0.126 0.000 1.161 184 D HN 0.514 nan 8.370 nan 0.000 0.494 185 W N 2.826 123.758 121.300 -0.613 0.000 2.436 185 W HA -0.094 4.566 4.660 -0.000 0.000 0.284 185 W C 0.996 177.421 176.519 -0.156 0.000 1.225 185 W CA 0.430 57.489 57.345 -0.477 0.000 1.271 185 W CB 0.423 29.431 29.460 -0.752 0.000 1.114 185 W HN 0.606 nan 8.180 nan 0.000 0.559 186 Q N -0.114 119.729 119.800 0.071 0.000 2.435 186 Q HA 0.048 4.388 4.340 -0.000 0.000 0.207 186 Q C 0.315 176.310 176.000 -0.008 0.000 0.956 186 Q CA 0.856 56.677 55.803 0.030 0.000 0.917 186 Q CB 0.220 29.039 28.738 0.136 0.000 0.997 186 Q HN 0.076 nan 8.270 nan 0.000 0.497 187 A N 0.662 123.484 122.820 0.004 0.000 3.005 187 A HA 0.424 4.744 4.320 -0.000 0.000 0.308 187 A C -1.545 176.082 177.584 0.070 0.000 1.173 187 A CA -0.538 51.526 52.037 0.047 0.000 0.796 187 A CB 0.297 19.315 19.000 0.031 0.000 1.325 187 A HN 0.167 nan 8.150 nan 0.000 0.467 188 L N 1.296 122.554 121.223 0.059 0.000 2.322 188 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 188 L C -0.258 176.761 176.870 0.248 0.000 1.014 188 L CA -0.396 54.524 54.840 0.133 0.000 0.815 188 L CB 1.606 43.696 42.059 0.052 0.000 1.247 188 L HN 0.570 nan 8.230 nan 0.000 0.421 189 N N 3.587 122.417 118.700 0.215 0.000 2.419 189 N HA 0.372 5.112 4.740 -0.000 0.000 0.264 189 N C -1.583 174.052 175.510 0.210 0.000 1.031 189 N CA -0.041 53.091 53.050 0.137 0.000 0.951 189 N CB 0.392 38.939 38.487 0.101 0.000 1.101 189 N HN 0.472 nan 8.380 nan 0.000 0.488 190 Y N -0.363 119.973 120.300 0.061 0.000 2.562 190 Y HA 0.636 5.186 4.550 -0.000 0.000 0.345 190 Y C -1.073 174.832 175.900 0.008 0.000 1.045 190 Y CA -1.111 57.029 58.100 0.068 0.000 1.028 190 Y CB 1.243 39.797 38.460 0.157 0.000 1.297 190 Y HN 0.306 nan 8.280 nan 0.000 0.463 191 E N 2.796 123.064 120.200 0.113 0.000 2.216 191 E HA 0.465 4.815 4.350 -0.000 0.000 0.260 191 E C -1.493 175.124 176.600 0.028 0.000 0.880 191 E CA -0.640 55.767 56.400 0.012 0.000 0.765 191 E CB 2.418 32.119 29.700 0.001 0.000 1.174 191 E HN 0.641 nan 8.360 nan 0.000 0.417 192 I N 4.081 124.645 120.570 -0.010 0.000 2.304 192 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 192 I C -0.325 175.705 176.117 -0.145 0.000 1.018 192 I CA -0.412 60.824 61.300 -0.108 0.000 1.260 192 I CB 0.300 38.236 38.000 -0.108 0.000 1.390 192 I HN 0.204 nan 8.210 nan 0.000 0.475 193 R N 5.494 125.831 120.500 -0.272 0.000 2.439 193 R HA 0.734 5.074 4.340 -0.000 0.000 0.310 193 R C 0.118 176.204 176.300 -0.356 0.000 0.955 193 R CA -0.518 55.390 56.100 -0.319 0.000 0.853 193 R CB 1.448 31.511 30.300 -0.394 0.000 1.171 193 R HN 0.862 nan 8.270 nan 0.000 0.449 194 G N 2.039 110.737 108.800 -0.170 0.000 2.472 194 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.205 194 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.205 194 G C -1.604 173.314 174.900 0.030 0.000 1.270 194 G CA -0.573 44.479 45.100 -0.080 0.000 0.974 194 G HN 0.478 nan 8.290 nan 0.000 0.542 195 Y N 1.140 121.391 120.300 -0.082 0.000 2.594 195 Y HA 0.614 5.164 4.550 -0.000 0.000 0.342 195 Y C 0.241 176.102 175.900 -0.064 0.000 1.010 195 Y CA -0.778 57.286 58.100 -0.061 0.000 1.270 195 Y CB 0.595 39.033 38.460 -0.036 0.000 1.125 195 Y HN 1.276 nan 8.280 nan 0.000 0.513 196 V N 7.687 127.460 119.914 -0.236 0.000 2.777 196 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 196 V C -1.849 174.056 176.094 -0.315 0.000 1.112 196 V CA -0.702 61.341 62.300 -0.429 0.000 0.917 196 V CB 1.671 33.187 31.823 -0.512 0.000 1.018 196 V HN 0.488 nan 8.190 nan 0.000 0.426 197 I N 6.266 126.652 120.570 -0.305 0.000 2.693 197 I HA 0.537 4.707 4.170 -0.000 0.000 0.303 197 I C -0.163 175.941 176.117 -0.021 0.000 1.025 197 I CA -0.746 60.482 61.300 -0.121 0.000 1.086 197 I CB 2.111 40.057 38.000 -0.091 0.000 1.268 197 I HN 0.596 nan 8.210 nan 0.000 0.440 198 I N 5.453 126.054 120.570 0.051 0.000 2.315 198 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 198 I C 0.212 176.358 176.117 0.048 0.000 1.006 198 I CA -0.237 61.118 61.300 0.091 0.000 1.265 198 I CB 0.511 38.566 38.000 0.092 0.000 1.387 198 I HN 0.267 nan 8.210 nan 0.000 0.475 199 K N 7.146 127.578 120.400 0.052 0.000 2.443 199 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 199 K C -2.694 173.924 176.600 0.030 0.000 0.972 199 K CA -1.824 54.492 56.287 0.048 0.000 0.833 199 K CB 2.295 34.841 32.500 0.078 0.000 1.317 199 K HN 0.164 nan 8.250 nan 0.000 0.441 200 P HA 0.064 nan 4.420 nan 0.000 0.271 200 P C -0.286 176.985 177.300 -0.048 0.000 1.216 200 P CA -0.582 62.507 63.100 -0.019 0.000 0.776 200 P CB 0.498 32.187 31.700 -0.017 0.000 0.881 201 L N 5.189 126.332 121.223 -0.133 0.000 2.456 201 L HA 0.048 4.388 4.340 -0.000 0.000 0.277 201 L C 0.868 177.538 176.870 -0.333 0.000 1.124 201 L CA 0.444 55.073 54.840 -0.352 0.000 0.880 201 L CB 0.044 41.836 42.059 -0.445 0.000 1.192 201 L HN 0.280 nan 8.230 nan 0.000 0.463 202 V N 2.536 122.258 119.914 -0.320 0.000 3.556 202 V HA 0.159 4.279 4.120 -0.000 0.000 0.287 202 V C 0.699 176.760 176.094 -0.056 0.000 1.422 202 V CA -0.006 62.226 62.300 -0.114 0.000 1.038 202 V CB -0.321 31.524 31.823 0.037 0.000 0.850 202 V HN 0.906 nan 8.190 nan 0.000 0.437 203 W N 0.246 121.527 121.300 -0.031 0.000 3.086 203 W HA 0.763 5.423 4.660 -0.000 0.000 0.436 203 W C -0.509 175.933 176.519 -0.128 0.000 0.939 203 W CA -0.618 56.650 57.345 -0.128 0.000 2.108 203 W CB -0.509 28.766 29.460 -0.308 0.000 1.093 203 W HN 0.049 nan 8.180 nan 0.000 0.783 204 V N 0.000 119.831 119.914 -0.138 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 204 V CB 0.000 31.688 31.823 -0.225 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556