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 2a8s_1_B DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKXVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLXNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS H 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.289 177.300 -0.018 0.000 1.155 18 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 18 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 19 R N 0.319 120.807 120.500 -0.019 0.000 2.698 19 R HA 0.523 4.863 4.340 0.000 0.000 0.275 19 R C -0.905 175.378 176.300 -0.028 0.000 1.001 19 R CA -0.609 55.480 56.100 -0.019 0.000 0.896 19 R CB 1.531 31.827 30.300 -0.007 0.000 1.218 19 R HN 0.463 nan 8.270 nan 0.000 0.462 20 N N 2.011 120.695 118.700 -0.026 0.000 2.492 20 N HA 0.298 5.038 4.740 0.000 0.000 0.262 20 N C -0.914 174.587 175.510 -0.015 0.000 1.202 20 N CA 0.278 53.313 53.050 -0.025 0.000 0.926 20 N CB 0.693 39.170 38.487 -0.017 0.000 1.078 20 N HN 0.463 nan 8.380 nan 0.000 0.454 21 I N 0.657 121.224 120.570 -0.006 0.000 2.775 21 I HA 0.288 4.458 4.170 0.000 0.000 0.295 21 I C -0.512 175.634 176.117 0.048 0.000 1.287 21 I CA -0.597 60.706 61.300 0.005 0.000 1.029 21 I CB 1.475 39.460 38.000 -0.024 0.000 1.282 21 I HN 0.643 nan 8.210 nan 0.000 0.426 22 S N 6.027 121.757 115.700 0.049 0.000 2.593 22 S HA 0.279 4.750 4.470 0.000 0.000 0.269 22 S C 1.138 175.796 174.600 0.097 0.000 1.334 22 S CA -0.216 58.031 58.200 0.078 0.000 1.015 22 S CB 1.531 64.757 63.200 0.043 0.000 0.912 22 S HN 0.892 nan 8.310 nan 0.000 0.541 23 R N 0.889 121.444 120.500 0.091 0.000 2.082 23 R HA -0.178 4.162 4.340 0.000 0.000 0.234 23 R C 2.210 178.482 176.300 -0.046 0.000 1.136 23 R CA 2.026 58.104 56.100 -0.037 0.000 0.935 23 R CB -0.625 29.387 30.300 -0.481 0.000 0.842 23 R HN 0.919 nan 8.270 nan 0.000 0.430 24 E N -0.110 120.050 120.200 -0.067 0.000 2.153 24 E HA -0.243 4.107 4.350 0.000 0.000 0.194 24 E C 1.817 178.407 176.600 -0.018 0.000 0.988 24 E CA 1.454 57.822 56.400 -0.054 0.000 0.811 24 E CB 0.073 29.743 29.700 -0.049 0.000 0.746 24 E HN 0.475 nan 8.360 nan 0.000 0.466 25 E N -0.231 119.968 120.200 -0.002 0.000 2.072 25 E HA -0.129 4.221 4.350 0.000 0.000 0.190 25 E C 2.065 178.665 176.600 -0.000 0.000 0.982 25 E CA 1.201 57.599 56.400 -0.003 0.000 0.803 25 E CB 0.081 29.778 29.700 -0.005 0.000 0.755 25 E HN 0.218 nan 8.360 nan 0.000 0.453 26 S N 0.093 115.815 115.700 0.037 0.000 2.428 26 S HA -0.050 4.420 4.470 0.000 0.000 0.230 26 S C 1.893 176.603 174.600 0.183 0.000 1.014 26 S CA 0.432 58.674 58.200 0.071 0.000 0.957 26 S CB -0.234 63.060 63.200 0.158 0.000 0.784 26 S HN 0.247 nan 8.310 nan 0.000 0.499 27 L N 0.464 121.757 121.223 0.117 0.000 2.478 27 L HA 0.125 4.465 4.340 0.000 0.000 0.223 27 L C 2.471 179.359 176.870 0.030 0.000 1.140 27 L CA 0.647 55.514 54.840 0.045 0.000 0.842 27 L CB -0.333 41.696 42.059 -0.050 0.000 0.953 27 L HN 0.396 nan 8.230 nan 0.000 0.452 28 Q N -0.370 119.447 119.800 0.028 0.000 2.425 28 Q HA 0.138 4.478 4.340 0.000 0.000 0.204 28 Q C 0.293 176.317 176.000 0.039 0.000 0.933 28 Q CA -0.012 55.803 55.803 0.021 0.000 0.939 28 Q CB 0.402 29.144 28.738 0.006 0.000 1.044 28 Q HN 0.445 nan 8.270 nan 0.000 0.513 29 L N 1.250 122.501 121.223 0.047 0.000 2.452 29 L HA 0.239 4.579 4.340 0.000 0.000 0.267 29 L C 0.502 177.476 176.870 0.174 0.000 1.188 29 L CA -0.214 54.659 54.840 0.055 0.000 0.821 29 L CB 0.478 42.436 42.059 -0.169 0.000 1.102 29 L HN 0.107 nan 8.230 nan 0.000 0.470 30 E N 0.539 120.872 120.200 0.221 0.000 2.199 30 E HA 0.517 4.867 4.350 0.000 0.000 0.269 30 E C 0.595 177.339 176.600 0.241 0.000 0.899 30 E CA -0.387 56.132 56.400 0.198 0.000 0.772 30 E CB 1.617 31.388 29.700 0.117 0.000 1.155 30 E HN 0.925 nan 8.360 nan 0.000 0.408 31 G N 0.539 109.437 108.800 0.164 0.000 2.147 31 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 31 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 31 G C -0.137 174.743 174.900 -0.033 0.000 1.005 31 G CA 0.526 45.656 45.100 0.051 0.000 0.713 31 G HN 0.655 nan 8.290 nan 0.000 0.515 32 Y N -0.374 119.946 120.300 0.032 0.000 2.420 32 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 32 Y C 0.720 176.613 175.900 -0.011 0.000 1.094 32 Y CA -0.804 57.281 58.100 -0.026 0.000 1.126 32 Y CB 1.414 39.817 38.460 -0.095 0.000 1.217 32 Y HN 0.103 nan 8.280 nan 0.000 0.462 33 K N 2.347 122.788 120.400 0.069 0.000 2.174 33 K HA 0.286 4.606 4.320 0.000 0.000 0.275 33 K C -1.151 175.493 176.600 0.073 0.000 1.015 33 K CA -0.356 55.971 56.287 0.066 0.000 0.933 33 K CB 0.453 32.917 32.500 -0.061 0.000 1.025 33 K HN 0.679 nan 8.250 nan 0.000 0.463 34 H N 0.938 120.163 119.070 0.258 0.000 2.524 34 H HA 0.591 5.147 4.556 0.000 0.000 0.353 34 H C -1.034 174.550 175.328 0.427 0.000 1.136 34 H CA -0.902 55.339 56.048 0.322 0.000 1.193 34 H CB 2.083 32.045 29.762 0.333 0.000 1.558 34 H HN 0.670 nan 8.280 nan 0.000 0.515 35 A N 1.993 125.078 122.820 0.441 0.000 2.475 35 A HA 0.576 4.896 4.320 0.000 0.000 0.301 35 A C -0.880 176.848 177.584 0.240 0.000 1.059 35 A CA -0.499 51.700 52.037 0.270 0.000 0.710 35 A CB 1.073 20.135 19.000 0.103 0.000 1.288 35 A HN 0.724 nan 8.150 nan 0.000 0.408 36 C N 0.914 120.225 119.300 0.019 0.000 2.455 36 C HA 0.881 5.341 4.460 0.000 0.000 0.320 36 C C -0.303 174.505 174.990 -0.304 0.000 1.226 36 C CA -0.368 58.695 59.018 0.076 0.000 1.569 36 C CB 0.351 28.127 27.740 0.061 0.000 2.200 36 C HN 0.990 nan 8.230 nan 0.000 0.491 37 H N 0.092 119.317 119.070 0.259 0.000 2.930 37 H HA 0.726 5.282 4.556 0.001 0.000 0.371 37 H C -0.442 174.993 175.328 0.179 0.000 1.169 37 H CA -0.086 56.102 56.048 0.234 0.000 1.157 37 H CB 1.579 31.533 29.762 0.319 0.000 1.789 37 H HN 0.921 nan 8.280 nan 0.000 0.547 38 A N 1.913 124.862 122.820 0.214 0.000 2.414 38 A HA 0.555 4.875 4.320 0.000 0.000 0.306 38 A C -1.676 175.921 177.584 0.022 0.000 1.054 38 A CA -0.649 51.382 52.037 -0.009 0.000 0.724 38 A CB 1.184 20.179 19.000 -0.008 0.000 1.267 38 A HN 0.489 nan 8.150 nan 0.000 0.418 39 L N 3.438 124.550 121.223 -0.185 0.000 2.262 39 L HA 0.591 4.932 4.340 0.000 0.000 0.288 39 L C -1.010 175.949 176.870 0.149 0.000 1.035 39 L CA -0.250 54.635 54.840 0.075 0.000 0.820 39 L CB 0.117 42.192 42.059 0.027 0.000 1.204 39 L HN 0.566 nan 8.230 nan 0.000 0.424 40 L N 6.152 127.491 121.223 0.194 0.000 2.312 40 L HA 0.566 4.907 4.340 0.000 0.000 0.281 40 L C -0.473 176.520 176.870 0.205 0.000 1.070 40 L CA -0.622 54.303 54.840 0.143 0.000 0.805 40 L CB 0.885 42.995 42.059 0.085 0.000 1.174 40 L HN 0.815 nan 8.230 nan 0.000 0.434 41 H N 1.274 120.373 119.070 0.049 0.000 3.016 41 H HA 0.913 5.469 4.556 0.001 0.000 0.362 41 H C -1.431 173.913 175.328 0.028 0.000 1.233 41 H CA -0.939 55.136 56.048 0.046 0.000 1.124 41 H CB 1.834 31.626 29.762 0.050 0.000 1.850 41 H HN 0.708 nan 8.280 nan 0.000 0.549 42 A N 1.913 124.761 122.820 0.047 0.000 2.549 42 A HA 0.595 4.915 4.320 0.000 0.000 0.297 42 A C -3.090 174.530 177.584 0.061 0.000 1.061 42 A CA -1.902 50.129 52.037 -0.009 0.000 0.690 42 A CB 1.441 20.425 19.000 -0.025 0.000 1.287 42 A HN 0.640 nan 8.150 nan 0.000 0.402 43 P HA 0.336 nan 4.420 nan 0.000 0.275 43 P C -0.286 177.031 177.300 0.029 0.000 1.228 43 P CA 0.135 63.264 63.100 0.048 0.000 0.786 43 P CB 1.544 33.265 31.700 0.036 0.000 0.927 44 S N 1.023 116.740 115.700 0.028 0.000 2.549 44 S HA 0.269 4.739 4.470 0.000 0.000 0.280 44 S C 0.296 174.902 174.600 0.011 0.000 1.109 44 S CA -0.536 57.673 58.200 0.016 0.000 0.905 44 S CB 1.236 64.445 63.200 0.016 0.000 1.081 44 S HN 0.235 nan 8.310 nan 0.000 0.477 45 Q N 1.460 121.262 119.800 0.003 0.000 2.282 45 Q HA 0.373 4.713 4.340 0.000 0.000 0.206 45 Q C 0.690 176.684 176.000 -0.010 0.000 0.878 45 Q CA 0.134 55.936 55.803 -0.001 0.000 0.944 45 Q CB 0.350 29.087 28.738 -0.001 0.000 1.100 45 Q HN 0.740 nan 8.270 nan 0.000 0.509 46 A N 1.611 124.422 122.820 -0.015 0.000 2.483 46 A HA 0.206 4.526 4.320 0.000 0.000 0.238 46 A C -0.072 177.482 177.584 -0.050 0.000 1.070 46 A CA 0.289 52.307 52.037 -0.031 0.000 0.770 46 A CB 0.281 19.261 19.000 -0.034 0.000 1.008 46 A HN 0.059 nan 8.150 nan 0.000 0.497 47 K N 1.592 121.951 120.400 -0.068 0.000 2.502 47 K HA 0.352 4.672 4.320 0.000 0.000 0.254 47 K C -1.104 175.399 176.600 -0.162 0.000 0.947 47 K CA -0.750 55.478 56.287 -0.099 0.000 0.834 47 K CB 1.820 34.285 32.500 -0.058 0.000 1.112 47 K HN 0.577 nan 8.250 nan 0.000 0.427 48 L N 4.483 125.531 121.223 -0.293 0.000 2.513 48 L HA 0.071 4.411 4.340 0.000 0.000 0.272 48 L C -0.072 176.545 176.870 -0.422 0.000 1.187 48 L CA 0.897 55.421 54.840 -0.527 0.000 0.895 48 L CB -0.791 40.780 42.059 -0.813 0.000 1.147 48 L HN 0.776 nan 8.230 nan 0.000 0.483 49 F N 3.346 123.243 119.950 -0.089 0.000 3.100 49 F HA -0.372 4.156 4.527 0.001 0.000 0.284 49 F C 1.214 176.982 175.800 -0.055 0.000 0.875 49 F CA 0.780 58.742 58.000 -0.064 0.000 1.039 49 F CB -1.843 37.118 39.000 -0.065 0.000 1.111 49 F HN 0.805 nan 8.300 nan 0.000 0.575 50 D N -3.028 117.399 120.400 0.046 0.000 3.006 50 D HA -0.322 4.318 4.640 0.000 0.000 0.208 50 D C 1.460 177.770 176.300 0.017 0.000 1.116 50 D CA 1.415 55.427 54.000 0.020 0.000 0.998 50 D CB -0.940 39.880 40.800 0.034 0.000 1.124 50 D HN 0.761 nan 8.370 nan 0.000 0.413 51 R N -0.025 120.491 120.500 0.026 0.000 2.310 51 R HA 0.406 4.746 4.340 0.000 0.000 0.199 51 R C 1.004 177.292 176.300 -0.020 0.000 0.891 51 R CA 0.784 56.894 56.100 0.018 0.000 1.060 51 R CB 0.447 30.777 30.300 0.050 0.000 1.188 51 R HN 0.088 nan 8.270 nan 0.000 0.607 52 V N 3.458 123.326 119.914 -0.077 0.000 2.313 52 V HA 0.365 4.485 4.120 0.000 0.000 0.278 52 V C -2.703 173.287 176.094 -0.174 0.000 1.017 52 V CA -2.454 59.757 62.300 -0.148 0.000 0.823 52 V CB 1.607 33.258 31.823 -0.286 0.000 1.010 52 V HN 0.206 nan 8.190 nan 0.000 0.443 53 P HA 0.148 nan 4.420 nan 0.000 0.267 53 P C 1.021 178.318 177.300 -0.005 0.000 1.209 53 P CA -0.027 63.050 63.100 -0.039 0.000 0.763 53 P CB 0.632 32.332 31.700 -0.001 0.000 0.816 54 I N 3.116 123.683 120.570 -0.005 0.000 2.315 54 I HA -0.193 3.977 4.170 0.000 0.000 0.248 54 I C 1.827 177.993 176.117 0.082 0.000 1.117 54 I CA 1.341 62.686 61.300 0.074 0.000 1.404 54 I CB -0.918 37.099 38.000 0.028 0.000 1.071 54 I HN 0.623 nan 8.210 nan 0.000 0.419 55 R N -0.621 119.906 120.500 0.045 0.000 1.196 55 R HA -0.251 4.089 4.340 0.000 0.000 0.018 55 R C 1.074 177.399 176.300 0.042 0.000 0.961 55 R CA 1.979 58.103 56.100 0.040 0.000 1.985 55 R CB -1.078 29.249 30.300 0.045 0.000 0.134 55 R HN 0.296 nan 8.270 nan 0.000 0.731 56 R N 0.817 121.346 120.500 0.048 0.000 2.698 56 R HA 0.522 4.863 4.340 0.000 0.000 0.275 56 R C -1.476 174.859 176.300 0.058 0.000 1.001 56 R CA -0.547 55.591 56.100 0.063 0.000 0.896 56 R CB 2.489 32.834 30.300 0.074 0.000 1.218 56 R HN 0.009 nan 8.270 nan 0.000 0.462 57 V N 5.045 125.003 119.914 0.073 0.000 2.383 57 V HA 0.390 4.510 4.120 0.000 0.000 0.275 57 V C -0.748 175.407 176.094 0.103 0.000 1.036 57 V CA -0.608 61.729 62.300 0.062 0.000 0.889 57 V CB 1.221 33.072 31.823 0.046 0.000 0.985 57 V HN 0.503 nan 8.190 nan 0.000 0.459 58 L N 6.351 127.622 121.223 0.080 0.000 2.325 58 L HA 0.519 4.859 4.340 0.000 0.000 0.281 58 L C -0.253 176.689 176.870 0.120 0.000 1.004 58 L CA 0.025 54.945 54.840 0.134 0.000 0.823 58 L CB 1.658 43.788 42.059 0.119 0.000 1.236 58 L HN 0.444 nan 8.230 nan 0.000 0.415 59 L N 4.638 125.963 121.223 0.171 0.000 2.290 59 L HA 0.530 4.870 4.340 0.000 0.000 0.284 59 L C 0.057 177.043 176.870 0.194 0.000 1.078 59 L CA 0.075 55.006 54.840 0.151 0.000 0.815 59 L CB 0.921 43.065 42.059 0.141 0.000 1.162 59 L HN 0.640 nan 8.230 nan 0.000 0.435 60 M N 4.051 123.715 119.600 0.108 0.000 2.775 60 M HA 0.637 5.117 4.480 0.000 0.000 0.296 60 M C -0.592 175.730 176.300 0.037 0.000 1.248 60 M CA -0.757 54.562 55.300 0.033 0.000 0.800 60 M CB 2.621 35.178 32.600 -0.072 0.000 1.765 60 M HN 0.541 nan 8.290 nan 0.000 0.472 61 M N 0.619 120.214 119.600 -0.009 0.000 2.572 61 M HA 0.676 5.156 4.480 0.000 0.000 0.299 61 M C -1.273 174.993 176.300 -0.057 0.000 1.205 61 M CA -0.956 54.346 55.300 0.004 0.000 0.876 61 M CB 2.290 34.917 32.600 0.045 0.000 1.728 61 M HN 0.613 nan 8.290 nan 0.000 0.458 62 M N 2.686 122.259 119.600 -0.045 0.000 2.146 62 M HA 0.445 4.925 4.480 0.000 0.000 0.357 62 M C -0.883 175.379 176.300 -0.064 0.000 1.261 62 M CA 0.391 55.639 55.300 -0.088 0.000 1.106 62 M CB 0.547 33.104 32.600 -0.072 0.000 1.612 62 M HN 0.760 nan 8.290 nan 0.000 0.470 63 R N 3.683 124.111 120.500 -0.120 0.000 2.607 63 R HA 0.396 4.737 4.340 0.000 0.000 0.261 63 R C 0.862 177.087 176.300 -0.124 0.000 1.051 63 R CA -0.354 55.682 56.100 -0.107 0.000 1.110 63 R CB 0.256 30.413 30.300 -0.238 0.000 1.158 63 R HN 0.824 nan 8.270 nan 0.000 0.543 64 F N 0.527 120.456 119.950 -0.035 0.000 2.192 64 F HA -0.207 4.321 4.527 0.002 0.000 0.301 64 F C 1.260 177.039 175.800 -0.035 0.000 1.079 64 F CA 1.338 59.318 58.000 -0.034 0.000 1.303 64 F CB -0.494 38.494 39.000 -0.020 0.000 1.024 64 F HN 0.527 nan 8.300 nan 0.000 0.494 65 D N -0.505 119.352 120.400 -0.904 0.000 2.349 65 D HA 0.152 4.792 4.640 0.000 0.000 0.224 65 D C 1.828 177.950 176.300 -0.297 0.000 1.029 65 D CA 0.549 54.204 54.000 -0.574 0.000 0.879 65 D CB -0.432 39.926 40.800 -0.736 0.000 0.906 65 D HN 0.586 nan 8.370 nan 0.000 0.528 66 G N 0.135 108.787 108.800 -0.247 0.000 2.136 66 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 66 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 66 G C 0.080 174.850 174.900 -0.217 0.000 0.989 66 G CA -0.030 44.962 45.100 -0.180 0.000 0.682 66 G HN 0.515 nan 8.290 nan 0.000 0.522 67 R N -0.795 119.545 120.500 -0.267 0.000 2.832 67 R HA 0.742 5.083 4.340 0.000 0.000 0.271 67 R C 0.433 176.540 176.300 -0.323 0.000 0.996 67 R CA -1.043 54.880 56.100 -0.295 0.000 0.977 67 R CB 1.369 31.512 30.300 -0.262 0.000 1.168 67 R HN 0.148 nan 8.270 nan 0.000 0.482 68 L N 0.816 121.764 121.223 -0.457 0.000 2.417 68 L HA 0.544 4.884 4.340 0.000 0.000 0.268 68 L C 0.763 177.441 176.870 -0.321 0.000 1.158 68 L CA 0.016 54.575 54.840 -0.468 0.000 0.819 68 L CB 0.969 42.519 42.059 -0.848 0.000 1.112 68 L HN 0.867 nan 8.230 nan 0.000 0.458 69 G N 1.120 109.767 108.800 -0.255 0.000 2.600 69 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 69 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 69 G C -1.756 172.997 174.900 -0.245 0.000 1.408 69 G CA -0.631 44.339 45.100 -0.216 0.000 0.782 69 G HN 0.244 nan 8.290 nan 0.000 0.482 70 F N 1.217 121.201 119.950 0.057 0.000 2.432 70 F HA 0.541 5.068 4.527 0.000 0.000 0.329 70 F C -1.525 174.407 175.800 0.221 0.000 1.076 70 F CA -1.816 56.287 58.000 0.173 0.000 1.018 70 F CB 2.144 41.317 39.000 0.288 0.000 1.201 70 F HN 0.123 nan 8.300 nan 0.000 0.489 71 P HA 0.397 nan 4.420 nan 0.000 0.271 71 P C -0.175 177.340 177.300 0.358 0.000 1.218 71 P CA 0.110 63.400 63.100 0.317 0.000 0.780 71 P CB 1.159 32.986 31.700 0.211 0.000 0.901 72 G N -0.136 108.807 108.800 0.240 0.000 2.362 72 G HA2 0.492 4.452 3.960 0.000 0.000 0.288 72 G HA3 0.492 4.452 3.960 0.000 0.000 0.288 72 G C -0.991 173.806 174.900 -0.173 0.000 1.305 72 G CA 0.001 45.061 45.100 -0.068 0.000 0.910 72 G HN 0.818 nan 8.290 nan 0.000 0.518 73 G N -1.929 106.623 108.800 -0.414 0.000 2.427 73 G HA2 0.606 4.567 3.960 0.000 0.000 0.306 73 G HA3 0.606 4.567 3.960 0.000 0.000 0.306 73 G C -1.363 173.437 174.900 -0.167 0.000 1.280 73 G CA -0.626 44.329 45.100 -0.241 0.000 0.837 73 G HN 0.900 nan 8.290 nan 0.000 0.482 74 F N 0.145 120.128 119.950 0.055 0.000 2.518 74 F HA 0.511 5.038 4.527 -0.000 0.000 0.359 74 F C 0.819 176.660 175.800 0.069 0.000 1.118 74 F CA -0.297 57.753 58.000 0.084 0.000 1.287 74 F CB 1.476 40.532 39.000 0.094 0.000 1.132 74 F HN 0.148 nan 8.300 nan 0.000 0.587 75 V N 2.557 122.678 119.914 0.344 0.000 2.638 75 V HA 0.207 4.328 4.120 0.000 0.000 0.306 75 V C -0.719 175.480 176.094 0.175 0.000 1.052 75 V CA -1.058 61.361 62.300 0.198 0.000 0.885 75 V CB 1.899 33.809 31.823 0.145 0.000 0.999 75 V HN 0.551 nan 8.190 nan 0.000 0.424 76 D N 2.929 123.390 120.400 0.103 0.000 2.393 76 D HA 0.171 4.812 4.640 0.000 0.000 0.232 76 D C 1.275 177.592 176.300 0.028 0.000 1.192 76 D CA -0.009 54.032 54.000 0.067 0.000 0.882 76 D CB 1.594 42.420 40.800 0.043 0.000 1.038 76 D HN 0.612 nan 8.370 nan 0.000 0.499 77 T N 3.434 117.990 114.554 0.004 0.000 2.897 77 T HA -0.131 4.219 4.350 0.000 0.000 0.271 77 T C 1.718 176.397 174.700 -0.036 0.000 1.084 77 T CA 0.955 63.014 62.100 -0.069 0.000 1.123 77 T CB 0.116 68.870 68.868 -0.189 0.000 0.865 77 T HN 0.401 nan 8.240 nan 0.000 0.496 78 R N 0.234 120.731 120.500 -0.005 0.000 2.275 78 R HA 0.091 4.432 4.340 0.000 0.000 0.199 78 R C 1.817 178.115 176.300 -0.003 0.000 0.989 78 R CA 0.860 56.959 56.100 -0.001 0.000 1.016 78 R CB 0.087 30.393 30.300 0.010 0.000 0.918 78 R HN 0.322 nan 8.270 nan 0.000 0.473 79 D N -0.033 120.366 120.400 -0.002 0.000 2.856 79 D HA 0.105 4.745 4.640 0.000 0.000 0.283 79 D C 0.226 176.522 176.300 -0.007 0.000 1.051 79 D CA 0.333 54.332 54.000 -0.001 0.000 0.965 79 D CB 0.653 41.456 40.800 0.005 0.000 1.201 79 D HN 0.098 nan 8.370 nan 0.000 0.474 80 I N -0.676 119.889 120.570 -0.008 0.000 2.828 80 I HA 0.526 4.696 4.170 0.000 0.000 0.302 80 I C 0.053 176.154 176.117 -0.026 0.000 1.101 80 I CA -1.209 60.083 61.300 -0.014 0.000 1.031 80 I CB 2.098 40.094 38.000 -0.007 0.000 1.231 80 I HN -0.053 nan 8.210 nan 0.000 0.427 81 S N 3.871 119.551 115.700 -0.033 0.000 2.589 81 S HA 0.293 4.764 4.470 0.000 0.000 0.265 81 S C 0.971 175.543 174.600 -0.046 0.000 1.342 81 S CA -0.590 57.581 58.200 -0.048 0.000 1.005 81 S CB 0.924 64.097 63.200 -0.044 0.000 0.909 81 S HN 0.747 nan 8.310 nan 0.000 0.555 82 L N 0.357 121.544 121.223 -0.059 0.000 2.083 82 L HA -0.107 4.233 4.340 0.000 0.000 0.209 82 L C 2.689 179.529 176.870 -0.050 0.000 1.083 82 L CA 1.535 56.353 54.840 -0.036 0.000 0.752 82 L CB -0.714 41.308 42.059 -0.062 0.000 0.899 82 L HN 0.678 nan 8.230 nan 0.000 0.433 83 E N -0.270 119.903 120.200 -0.045 0.000 2.072 83 E HA -0.170 4.180 4.350 0.000 0.000 0.190 83 E C 2.206 178.751 176.600 -0.091 0.000 0.982 83 E CA 0.687 57.035 56.400 -0.086 0.000 0.803 83 E CB -0.060 29.627 29.700 -0.021 0.000 0.755 83 E HN 0.236 nan 8.360 nan 0.000 0.453 84 E N -0.108 120.059 120.200 -0.055 0.000 2.110 84 E HA -0.092 4.259 4.350 0.000 0.000 0.193 84 E C 2.083 178.657 176.600 -0.043 0.000 0.988 84 E CA 1.125 57.499 56.400 -0.043 0.000 0.804 84 E CB -0.365 29.318 29.700 -0.028 0.000 0.745 84 E HN 0.342 nan 8.360 nan 0.000 0.458 85 G N 1.291 110.067 108.800 -0.040 0.000 2.404 85 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 85 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 85 G C 1.650 176.520 174.900 -0.051 0.000 1.174 85 G CA 0.791 45.878 45.100 -0.022 0.000 0.780 85 G HN 0.265 nan 8.290 nan 0.000 0.537 86 L N 1.165 122.321 121.223 -0.110 0.000 1.989 86 L HA -0.026 4.314 4.340 0.000 0.000 0.211 86 L C 2.913 179.710 176.870 -0.122 0.000 1.071 86 L CA 2.788 57.527 54.840 -0.169 0.000 0.749 86 L CB -0.846 40.999 42.059 -0.357 0.000 0.890 86 L HN 0.184 nan 8.230 nan 0.000 0.431 87 K N -0.241 120.091 120.400 -0.114 0.000 2.059 87 K HA -0.244 4.076 4.320 0.000 0.000 0.212 87 K C 2.331 178.907 176.600 -0.041 0.000 1.050 87 K CA 2.265 58.509 56.287 -0.073 0.000 0.927 87 K CB -0.517 31.947 32.500 -0.060 0.000 0.714 87 K HN 0.618 nan 8.250 nan 0.000 0.447 88 R N -0.404 120.077 120.500 -0.031 0.000 2.090 88 R HA -0.002 4.338 4.340 0.000 0.000 0.228 88 R C 2.604 178.902 176.300 -0.003 0.000 1.110 88 R CA 1.580 57.673 56.100 -0.012 0.000 0.973 88 R CB -0.277 30.021 30.300 -0.004 0.000 0.869 88 R HN 0.347 nan 8.270 nan 0.000 0.440 89 E N 0.868 121.061 120.200 -0.011 0.000 2.152 89 E HA -0.048 4.302 4.350 0.000 0.000 0.192 89 E C 1.728 178.335 176.600 0.012 0.000 0.983 89 E CA 0.799 57.200 56.400 0.002 0.000 0.818 89 E CB 0.031 29.721 29.700 -0.017 0.000 0.758 89 E HN 0.220 nan 8.360 nan 0.000 0.467 90 L N -0.005 121.216 121.223 -0.004 0.000 2.156 90 L HA -0.081 4.260 4.340 0.000 0.000 0.208 90 L C 2.423 179.305 176.870 0.020 0.000 1.095 90 L CA 1.235 56.083 54.840 0.013 0.000 0.770 90 L CB -0.262 41.792 42.059 -0.009 0.000 0.914 90 L HN 0.208 nan 8.230 nan 0.000 0.439 91 E N 0.467 120.673 120.200 0.010 0.000 2.072 91 E HA -0.260 4.091 4.350 0.000 0.000 0.191 91 E C 2.051 178.665 176.600 0.023 0.000 0.985 91 E CA 1.090 57.497 56.400 0.013 0.000 0.801 91 E CB 0.158 29.861 29.700 0.005 0.000 0.750 91 E HN 0.350 nan 8.360 nan 0.000 0.452 92 E N 0.010 120.226 120.200 0.026 0.000 2.077 92 E HA -0.210 4.141 4.350 0.000 0.000 0.193 92 E C 1.738 178.368 176.600 0.051 0.000 0.989 92 E CA 1.419 57.840 56.400 0.034 0.000 0.800 92 E CB 0.161 29.881 29.700 0.032 0.000 0.746 92 E HN 0.295 nan 8.360 nan 0.000 0.452 93 E N -0.780 119.455 120.200 0.059 0.000 2.216 93 E HA 0.015 4.365 4.350 0.000 0.000 0.192 93 E C 1.804 178.456 176.600 0.086 0.000 0.973 93 E CA 0.367 56.816 56.400 0.082 0.000 0.851 93 E CB 0.400 30.158 29.700 0.098 0.000 0.804 93 E HN 0.259 nan 8.360 nan 0.000 0.477 94 L N -0.764 120.500 121.223 0.067 0.000 2.575 94 L HA 0.311 4.651 4.340 0.000 0.000 0.228 94 L C 1.026 177.918 176.870 0.037 0.000 1.075 94 L CA 0.204 55.080 54.840 0.059 0.000 0.867 94 L CB 0.600 42.694 42.059 0.057 0.000 1.097 94 L HN 0.139 nan 8.230 nan 0.000 0.485 95 G N 0.287 109.106 108.800 0.031 0.000 2.526 95 G HA2 -0.164 3.796 3.960 0.000 0.000 0.250 95 G HA3 -0.164 3.796 3.960 0.000 0.000 0.250 95 G C -2.483 172.423 174.900 0.009 0.000 1.289 95 G CA -0.420 44.691 45.100 0.017 0.000 0.947 95 G HN -0.118 nan 8.290 nan 0.000 0.517 96 P HA 0.093 nan 4.420 nan 0.000 0.220 96 P C 2.031 179.330 177.300 -0.001 0.000 1.148 96 P CA 2.506 65.606 63.100 0.000 0.000 0.803 96 P CB -0.074 31.624 31.700 -0.003 0.000 0.782 97 A N -0.450 122.370 122.820 -0.002 0.000 2.125 97 A HA -0.107 4.213 4.320 0.000 0.000 0.219 97 A C 1.921 179.504 177.584 -0.002 0.000 1.156 97 A CA 1.012 53.047 52.037 -0.002 0.000 0.671 97 A CB -1.334 17.664 19.000 -0.002 0.000 0.794 97 A HN 0.096 nan 8.150 nan 0.000 0.459 98 L N -1.070 120.154 121.223 0.000 0.000 2.478 98 L HA -0.045 4.295 4.340 0.000 0.000 0.223 98 L C 2.759 179.625 176.870 -0.007 0.000 1.140 98 L CA 1.340 56.179 54.840 -0.002 0.000 0.842 98 L CB -1.430 40.629 42.059 0.001 0.000 0.953 98 L HN 0.478 nan 8.230 nan 0.000 0.452 99 A N 0.124 122.941 122.820 -0.005 0.000 2.024 99 A HA -0.192 4.128 4.320 0.000 0.000 0.220 99 A C 2.171 179.751 177.584 -0.008 0.000 1.164 99 A CA 2.043 54.076 52.037 -0.007 0.000 0.643 99 A CB -0.598 18.399 19.000 -0.005 0.000 0.806 99 A HN 0.497 nan 8.150 nan 0.000 0.451 100 T N -3.422 111.127 114.554 -0.008 0.000 3.144 100 T HA 0.391 4.741 4.350 0.000 0.000 0.249 100 T C 0.032 174.726 174.700 -0.011 0.000 1.089 100 T CA 0.163 62.258 62.100 -0.009 0.000 0.989 100 T CB -0.269 68.594 68.868 -0.008 0.000 0.992 100 T HN -0.000 nan 8.240 nan 0.000 0.540 101 V N 1.400 121.306 119.914 -0.012 0.000 2.487 101 V HA 0.469 4.589 4.120 0.000 0.000 0.298 101 V C -0.670 175.413 176.094 -0.017 0.000 1.028 101 V CA -0.932 61.360 62.300 -0.015 0.000 0.860 101 V CB 1.863 33.677 31.823 -0.014 0.000 0.991 101 V HN 0.381 nan 8.190 nan 0.000 0.427 102 E N 3.334 123.525 120.200 -0.016 0.000 2.114 102 E HA 0.451 4.801 4.350 0.000 0.000 0.266 102 E C -1.179 175.413 176.600 -0.012 0.000 0.896 102 E CA -0.458 55.932 56.400 -0.016 0.000 0.750 102 E CB 2.179 31.873 29.700 -0.010 0.000 1.121 102 E HN 0.474 nan 8.360 nan 0.000 0.413 103 V N 4.131 124.030 119.914 -0.026 0.000 2.334 103 V HA 0.170 4.290 4.120 0.000 0.000 0.267 103 V C 0.723 176.822 176.094 0.009 0.000 1.040 103 V CA -0.311 61.980 62.300 -0.015 0.000 0.866 103 V CB 0.607 32.383 31.823 -0.078 0.000 1.019 103 V HN 0.741 nan 8.190 nan 0.000 0.468 104 T N 0.705 115.303 114.554 0.073 0.000 2.876 104 T HA 0.373 4.724 4.350 0.000 0.000 0.277 104 T C 0.958 175.771 174.700 0.187 0.000 0.997 104 T CA -0.466 61.688 62.100 0.089 0.000 0.966 104 T CB 1.289 70.188 68.868 0.052 0.000 1.312 104 T HN 0.501 nan 8.240 nan 0.000 0.598 105 E N 0.197 120.474 120.200 0.128 0.000 2.153 105 E HA -0.139 4.211 4.350 0.000 0.000 0.194 105 E C 1.431 178.095 176.600 0.106 0.000 0.988 105 E CA 1.229 57.697 56.400 0.114 0.000 0.811 105 E CB -0.131 29.583 29.700 0.023 0.000 0.746 105 E HN 0.576 nan 8.360 nan 0.000 0.466 106 D N 0.790 121.241 120.400 0.086 0.000 2.264 106 D HA -0.124 4.516 4.640 0.000 0.000 0.208 106 D C 1.063 177.411 176.300 0.079 0.000 0.966 106 D CA 0.838 54.880 54.000 0.070 0.000 0.864 106 D CB -0.155 40.674 40.800 0.048 0.000 0.933 106 D HN 0.175 nan 8.370 nan 0.000 0.499 107 D N -0.652 119.821 120.400 0.122 0.000 2.348 107 D HA -0.090 4.550 4.640 0.000 0.000 0.211 107 D C 0.643 176.949 176.300 0.010 0.000 0.998 107 D CA -0.101 53.969 54.000 0.118 0.000 0.873 107 D CB -0.200 40.715 40.800 0.192 0.000 0.925 107 D HN 0.297 nan 8.370 nan 0.000 0.524 108 Y N 1.744 121.886 120.300 -0.263 0.000 2.712 108 Y HA -0.009 4.541 4.550 0.000 0.000 0.333 108 Y C 1.186 176.861 175.900 -0.375 0.000 1.225 108 Y CA 0.360 58.000 58.100 -0.767 0.000 1.499 108 Y CB 0.633 38.690 38.460 -0.672 0.000 1.288 108 Y HN -0.371 nan 8.280 nan 0.000 0.575 109 R N 2.112 121.893 120.500 -1.197 0.000 2.191 109 R HA 0.288 4.628 4.340 0.000 0.000 0.187 109 R C -0.497 175.271 176.300 -0.888 0.000 1.078 109 R CA 0.941 56.616 56.100 -0.708 0.000 1.139 109 R CB -0.108 30.035 30.300 -0.261 0.000 1.120 109 R HN 0.764 nan 8.270 nan 0.000 0.536 110 S N -1.901 113.219 115.700 -0.968 0.000 2.643 110 S HA 0.775 5.245 4.470 0.000 0.000 0.270 110 S C -1.123 173.353 174.600 -0.208 0.000 1.166 110 S CA -0.759 57.133 58.200 -0.513 0.000 0.815 110 S CB 2.121 65.037 63.200 -0.473 0.000 1.139 110 S HN -0.053 nan 8.310 nan 0.000 0.472 111 S N 0.837 116.530 115.700 -0.012 0.000 2.548 111 S HA 0.638 5.109 4.470 0.000 0.000 0.276 111 S C -1.541 173.035 174.600 -0.040 0.000 1.129 111 S CA -0.841 57.392 58.200 0.055 0.000 0.931 111 S CB 1.688 65.039 63.200 0.251 0.000 1.068 111 S HN 0.673 nan 8.310 nan 0.000 0.480 112 Q N 1.154 120.905 119.800 -0.083 0.000 2.394 112 Q HA 0.688 5.029 4.340 0.000 0.000 0.273 112 Q C -1.307 174.648 176.000 -0.076 0.000 1.089 112 Q CA -0.802 54.958 55.803 -0.073 0.000 0.812 112 Q CB 2.815 31.507 28.738 -0.076 0.000 1.353 112 Q HN 0.470 nan 8.270 nan 0.000 0.438 113 V N 2.283 122.167 119.914 -0.051 0.000 2.735 113 V HA 0.731 4.851 4.120 0.000 0.000 0.310 113 V C -1.396 174.715 176.094 0.029 0.000 1.061 113 V CA -0.545 61.736 62.300 -0.031 0.000 0.913 113 V CB 1.987 33.754 31.823 -0.093 0.000 1.005 113 V HN 0.828 nan 8.190 nan 0.000 0.428 114 R N 3.239 123.792 120.500 0.088 0.000 2.771 114 R HA 0.757 5.098 4.340 0.000 0.000 0.274 114 R C -0.777 175.603 176.300 0.133 0.000 0.987 114 R CA -0.791 55.361 56.100 0.088 0.000 0.908 114 R CB 2.203 32.533 30.300 0.051 0.000 1.213 114 R HN 0.482 nan 8.270 nan 0.000 0.468 115 E N -0.164 120.084 120.200 0.081 0.000 2.290 115 E HA 0.102 4.452 4.350 0.000 0.000 0.199 115 E C -0.045 176.549 176.600 -0.010 0.000 0.912 115 E CA 1.172 57.587 56.400 0.025 0.000 0.924 115 E CB 0.647 30.367 29.700 0.034 0.000 0.901 115 E HN 0.696 nan 8.360 nan 0.000 0.487 116 H N 0.931 120.005 119.070 0.006 0.000 2.489 116 H HA 0.350 4.906 4.556 0.000 0.000 0.343 116 H C -1.875 173.459 175.328 0.010 0.000 1.086 116 H CA -1.785 54.263 56.048 0.001 0.000 1.198 116 H CB 0.472 30.234 29.762 0.000 0.000 1.490 116 H HN -0.075 nan 8.280 nan 0.000 0.504 117 P HA 0.099 nan 4.420 nan 0.000 0.216 117 P C 0.562 177.858 177.300 -0.007 0.000 1.153 117 P CA 1.869 64.972 63.100 0.005 0.000 0.848 117 P CB 0.399 32.108 31.700 0.015 0.000 0.787 118 Q N -0.082 119.716 119.800 -0.004 0.000 2.389 118 Q HA 0.468 4.808 4.340 0.000 0.000 0.277 118 Q C -0.163 175.807 176.000 -0.050 0.000 1.082 118 Q CA -0.913 54.870 55.803 -0.033 0.000 0.810 118 Q CB 1.265 29.992 28.738 -0.018 0.000 1.374 118 Q HN 0.054 nan 8.270 nan 0.000 0.422 122 T N 0.446 114.893 114.554 -0.179 0.000 2.770 122 T HA 0.696 5.046 4.350 0.000 0.000 0.283 122 T C -0.653 173.970 174.700 -0.127 0.000 0.988 122 T CA -0.692 61.367 62.100 -0.069 0.000 0.957 122 T CB 1.087 69.995 68.868 0.066 0.000 0.930 122 T HN 0.635 nan 8.240 nan 0.000 0.443 123 H N 2.576 121.816 119.070 0.283 0.000 2.463 123 H HA 0.458 5.014 4.556 0.000 0.000 0.332 123 H C -1.321 174.214 175.328 0.345 0.000 1.127 123 H CA -0.905 55.326 56.048 0.304 0.000 1.238 123 H CB 1.695 31.729 29.762 0.454 0.000 1.478 123 H HN 0.723 nan 8.280 nan 0.000 0.499 124 F N 3.054 123.026 119.950 0.036 0.000 2.493 124 F HA 0.322 4.849 4.527 0.000 0.000 0.329 124 F C -1.462 174.234 175.800 -0.172 0.000 1.126 124 F CA -0.759 57.213 58.000 -0.048 0.000 0.937 124 F CB 0.951 39.814 39.000 -0.229 0.000 1.146 124 F HN 0.358 nan 8.300 nan 0.000 0.442 125 Y N 5.977 125.890 120.300 -0.645 0.000 2.468 125 Y HA 0.676 5.226 4.550 0.001 0.000 0.342 125 Y C -0.412 175.019 175.900 -0.781 0.000 1.021 125 Y CA -1.195 56.587 58.100 -0.530 0.000 1.079 125 Y CB 1.850 40.183 38.460 -0.211 0.000 1.226 125 Y HN 0.345 nan 8.280 nan 0.000 0.460 126 I N 2.732 123.105 120.570 -0.328 0.000 2.533 126 I HA 0.430 4.600 4.170 0.000 0.000 0.290 126 I C -0.925 175.203 176.117 0.018 0.000 1.056 126 I CA -0.884 60.299 61.300 -0.195 0.000 1.057 126 I CB 2.175 40.073 38.000 -0.170 0.000 1.240 126 I HN 0.439 nan 8.210 nan 0.000 0.423 127 K N 5.828 126.282 120.400 0.089 0.000 2.565 127 K HA 0.342 4.663 4.320 0.000 0.000 0.249 127 K C -1.026 175.477 176.600 -0.162 0.000 0.958 127 K CA -0.570 55.734 56.287 0.029 0.000 0.806 127 K CB 2.072 34.575 32.500 0.006 0.000 1.194 127 K HN 0.607 nan 8.250 nan 0.000 0.434 128 E N 4.861 124.895 120.200 -0.277 0.000 2.313 128 E HA 0.259 4.609 4.350 0.000 0.000 0.276 128 E C -0.867 175.558 176.600 -0.291 0.000 1.031 128 E CA -0.347 55.684 56.400 -0.615 0.000 0.857 128 E CB 0.695 30.181 29.700 -0.355 0.000 1.040 128 E HN 0.462 nan 8.360 nan 0.000 0.408 129 L N 2.658 123.717 121.223 -0.275 0.000 2.230 129 L HA 0.501 4.841 4.340 0.000 0.000 0.255 129 L C 0.012 176.824 176.870 -0.098 0.000 1.039 129 L CA -1.261 53.499 54.840 -0.134 0.000 0.846 129 L CB 1.416 43.419 42.059 -0.094 0.000 1.419 129 L HN 0.346 nan 8.230 nan 0.000 0.435 130 K N 0.610 120.976 120.400 -0.057 0.000 2.185 130 K HA 0.161 4.481 4.320 0.000 0.000 0.271 130 K C 0.692 177.275 176.600 -0.028 0.000 1.013 130 K CA -0.541 55.724 56.287 -0.037 0.000 0.943 130 K CB 1.556 34.041 32.500 -0.025 0.000 0.998 130 K HN 0.349 nan 8.250 nan 0.000 0.468 131 L N 3.483 124.696 121.223 -0.017 0.000 2.051 131 L HA -0.277 4.064 4.340 0.000 0.000 0.214 131 L C 2.067 178.933 176.870 -0.007 0.000 1.076 131 L CA 2.178 57.014 54.840 -0.008 0.000 0.758 131 L CB -0.728 41.329 42.059 -0.003 0.000 0.890 131 L HN 0.773 nan 8.230 nan 0.000 0.433 132 E N -0.963 119.232 120.200 -0.009 0.000 2.204 132 E HA -0.236 4.114 4.350 0.000 0.000 0.195 132 E C 1.825 178.420 176.600 -0.008 0.000 0.990 132 E CA 1.739 58.135 56.400 -0.007 0.000 0.821 132 E CB -0.640 29.055 29.700 -0.007 0.000 0.750 132 E HN 0.641 nan 8.360 nan 0.000 0.477 133 E N 0.378 120.571 120.200 -0.012 0.000 2.047 133 E HA -0.099 4.251 4.350 0.000 0.000 0.191 133 E C 2.041 178.637 176.600 -0.006 0.000 0.987 133 E CA 1.082 57.475 56.400 -0.012 0.000 0.799 133 E CB -0.088 29.600 29.700 -0.020 0.000 0.752 133 E HN 0.280 nan 8.360 nan 0.000 0.449 134 I N 1.444 122.011 120.570 -0.005 0.000 2.226 134 I HA -0.240 3.930 4.170 0.000 0.000 0.245 134 I C 2.108 178.230 176.117 0.009 0.000 1.100 134 I CA 1.498 62.803 61.300 0.007 0.000 1.374 134 I CB -0.793 37.215 38.000 0.013 0.000 1.057 134 I HN 0.179 nan 8.210 nan 0.000 0.413 135 E N 0.311 120.514 120.200 0.004 0.000 2.077 135 E HA -0.256 4.094 4.350 0.000 0.000 0.193 135 E C 2.323 178.923 176.600 -0.000 0.000 0.989 135 E CA 1.161 57.563 56.400 0.002 0.000 0.800 135 E CB -0.144 29.556 29.700 -0.000 0.000 0.746 135 E HN 0.343 nan 8.360 nan 0.000 0.452 136 R N 0.730 121.229 120.500 -0.002 0.000 2.115 136 R HA -0.069 4.271 4.340 0.000 0.000 0.226 136 R C 2.189 178.487 176.300 -0.004 0.000 1.100 136 R CA 0.813 56.910 56.100 -0.005 0.000 0.980 136 R CB -0.084 30.213 30.300 -0.006 0.000 0.875 136 R HN 0.134 nan 8.270 nan 0.000 0.445 137 I N 0.841 121.412 120.570 0.001 0.000 2.179 137 I HA -0.261 3.909 4.170 0.000 0.000 0.242 137 I C 2.115 178.236 176.117 0.006 0.000 1.088 137 I CA 1.570 62.874 61.300 0.007 0.000 1.357 137 I CB -0.255 37.755 38.000 0.016 0.000 1.051 137 I HN 0.323 nan 8.210 nan 0.000 0.409 138 E N 0.711 120.916 120.200 0.008 0.000 2.058 138 E HA -0.262 4.088 4.350 0.000 0.000 0.194 138 E C 2.302 178.896 176.600 -0.011 0.000 0.997 138 E CA 1.437 57.840 56.400 0.006 0.000 0.801 138 E CB -0.185 29.521 29.700 0.011 0.000 0.746 138 E HN 0.528 nan 8.360 nan 0.000 0.450 139 A N 1.044 123.857 122.820 -0.013 0.000 1.902 139 A HA -0.212 4.108 4.320 0.000 0.000 0.217 139 A C 1.773 179.334 177.584 -0.038 0.000 1.181 139 A CA 1.454 53.477 52.037 -0.022 0.000 0.623 139 A CB -0.252 18.739 19.000 -0.016 0.000 0.818 139 A HN 0.163 nan 8.150 nan 0.000 0.443 140 E N -0.710 119.471 120.200 -0.032 0.000 2.479 140 E HA 0.260 4.611 4.350 0.000 0.000 0.193 140 E C 1.854 178.421 176.600 -0.054 0.000 1.049 140 E CA 0.305 56.682 56.400 -0.039 0.000 0.870 140 E CB 0.025 29.712 29.700 -0.022 0.000 0.944 140 E HN 0.598 nan 8.360 nan 0.000 0.492 141 A N 1.235 124.020 122.820 -0.057 0.000 2.019 141 A HA -0.142 4.178 4.320 0.000 0.000 0.219 141 A C 2.368 179.846 177.584 -0.177 0.000 1.164 141 A CA 1.288 53.290 52.037 -0.058 0.000 0.644 141 A CB -0.667 18.325 19.000 -0.015 0.000 0.805 141 A HN 0.249 nan 8.150 nan 0.000 0.449 142 V N -2.373 117.358 119.914 -0.305 0.000 3.305 142 V HA -0.066 4.055 4.120 0.000 0.000 0.269 142 V C 1.050 176.979 176.094 -0.274 0.000 1.157 142 V CA 1.808 63.748 62.300 -0.599 0.000 1.157 142 V CB -0.890 30.661 31.823 -0.454 0.000 0.772 142 V HN 0.500 nan 8.190 nan 0.000 0.498 143 N N 1.248 119.873 118.700 -0.125 0.000 2.254 143 N HA 0.334 5.074 4.740 0.000 0.000 0.190 143 N C 0.950 176.460 175.510 0.000 0.000 1.107 143 N CA 0.747 53.772 53.050 -0.042 0.000 0.869 143 N CB 0.453 38.922 38.487 -0.030 0.000 0.983 143 N HN 0.623 nan 8.380 nan 0.000 0.487 144 A N 1.635 124.461 122.820 0.011 0.000 2.565 144 A HA -0.052 4.268 4.320 0.000 0.000 0.237 144 A C 1.573 179.202 177.584 0.074 0.000 1.053 144 A CA -0.031 52.036 52.037 0.050 0.000 0.755 144 A CB 0.399 19.444 19.000 0.075 0.000 0.980 144 A HN 0.189 nan 8.150 nan 0.000 0.506 145 K N 0.571 121.003 120.400 0.053 0.000 2.127 145 K HA -0.211 4.109 4.320 0.000 0.000 0.208 145 K C 0.123 176.758 176.600 0.059 0.000 1.047 145 K CA 2.174 58.489 56.287 0.048 0.000 0.927 145 K CB -0.057 32.462 32.500 0.032 0.000 0.716 145 K HN 0.773 nan 8.250 nan 0.000 0.450 146 D N -0.480 119.963 120.400 0.072 0.000 2.339 146 D HA -0.022 4.619 4.640 0.000 0.000 0.217 146 D C -0.060 176.295 176.300 0.091 0.000 1.050 146 D CA 0.172 54.212 54.000 0.066 0.000 0.856 146 D CB -0.239 40.599 40.800 0.065 0.000 0.922 146 D HN 0.320 nan 8.370 nan 0.000 0.518 147 H N -0.053 119.034 119.070 0.029 0.000 2.848 147 H HA 0.334 4.890 4.556 -0.000 0.000 0.341 147 H C 1.589 176.934 175.328 0.028 0.000 1.060 147 H CA 1.230 57.296 56.048 0.031 0.000 1.444 147 H CB 0.532 30.309 29.762 0.025 0.000 1.446 147 H HN 0.158 nan 8.280 nan 0.000 0.583 148 G N 3.092 111.507 108.800 -0.642 0.000 2.189 148 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 148 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 148 G C 0.278 175.086 174.900 -0.153 0.000 0.975 148 G CA 0.915 45.758 45.100 -0.428 0.000 0.644 148 G HN 0.559 nan 8.290 nan 0.000 0.537 149 L N -1.532 119.640 121.223 -0.085 0.000 3.635 149 L HA 0.372 4.713 4.340 0.000 0.000 0.185 149 L C 2.383 179.266 176.870 0.022 0.000 1.293 149 L CA 0.356 55.176 54.840 -0.033 0.000 1.200 149 L CB -0.528 41.508 42.059 -0.037 0.000 1.655 149 L HN 0.125 nan 8.230 nan 0.000 0.762 150 E N 0.054 120.267 120.200 0.021 0.000 2.216 150 E HA 0.021 4.371 4.350 0.000 0.000 0.192 150 E C -0.158 176.581 176.600 0.232 0.000 0.988 150 E CA 0.540 57.003 56.400 0.105 0.000 0.834 150 E CB 0.385 30.080 29.700 -0.009 0.000 0.772 150 E HN 0.094 nan 8.360 nan 0.000 0.479 151 V N 2.369 122.356 119.914 0.122 0.000 2.357 151 V HA 0.098 4.218 4.120 0.000 0.000 0.284 151 V C 0.507 176.619 176.094 0.029 0.000 1.018 151 V CA -0.289 62.073 62.300 0.103 0.000 0.841 151 V CB 1.568 33.463 31.823 0.121 0.000 0.991 151 V HN 0.188 nan 8.190 nan 0.000 0.437 152 M N 2.804 122.414 119.600 0.017 0.000 2.502 152 M HA 0.367 4.847 4.480 0.000 0.000 0.243 152 M C 0.838 177.132 176.300 -0.010 0.000 1.130 152 M CA 0.451 55.727 55.300 -0.041 0.000 1.055 152 M CB 0.177 32.761 32.600 -0.027 0.000 1.457 152 M HN 0.882 nan 8.290 nan 0.000 0.488 153 G N 0.373 109.209 108.800 0.060 0.000 2.343 153 G HA2 0.251 4.212 3.960 0.000 0.000 0.298 153 G HA3 0.251 4.212 3.960 0.000 0.000 0.298 153 G C -1.487 173.463 174.900 0.084 0.000 1.644 153 G CA -1.030 44.136 45.100 0.111 0.000 0.958 153 G HN 0.095 nan 8.290 nan 0.000 0.702 154 L N 1.007 122.284 121.223 0.089 0.000 2.375 154 L HA 0.796 5.136 4.340 0.000 0.000 0.271 154 L C 0.628 177.531 176.870 0.055 0.000 1.107 154 L CA -0.872 54.009 54.840 0.069 0.000 0.806 154 L CB 1.361 43.461 42.059 0.069 0.000 1.146 154 L HN 0.711 nan 8.230 nan 0.000 0.447 155 I N -0.927 119.675 120.570 0.053 0.000 2.969 155 I HA 0.584 4.754 4.170 0.000 0.000 0.307 155 I C -0.908 175.225 176.117 0.027 0.000 1.149 155 I CA -1.051 60.277 61.300 0.046 0.000 1.008 155 I CB 2.265 40.309 38.000 0.074 0.000 1.232 155 I HN 0.493 nan 8.210 nan 0.000 0.435 156 R N 2.639 123.131 120.500 -0.014 0.000 2.474 156 R HA 0.673 5.013 4.340 0.000 0.000 0.295 156 R C -1.128 175.042 176.300 -0.217 0.000 0.980 156 R CA -1.071 54.993 56.100 -0.060 0.000 0.934 156 R CB 2.309 32.586 30.300 -0.037 0.000 1.101 156 R HN 0.466 nan 8.270 nan 0.000 0.469 157 V N 4.807 124.545 119.914 -0.293 0.000 2.408 157 V HA 0.153 4.274 4.120 0.000 0.000 0.267 157 V C -1.879 173.905 176.094 -0.517 0.000 1.047 157 V CA -1.717 60.189 62.300 -0.656 0.000 0.937 157 V CB 0.765 32.330 31.823 -0.431 0.000 0.999 157 V HN 0.646 nan 8.190 nan 0.000 0.472 158 P HA 0.172 nan 4.420 nan 0.000 0.271 158 P C 0.503 177.400 177.300 -0.671 0.000 1.226 158 P CA 0.084 62.773 63.100 -0.683 0.000 0.765 158 P CB 0.763 31.989 31.700 -0.790 0.000 0.835 159 L N 2.123 123.029 121.223 -0.527 0.000 2.529 159 L HA 0.077 4.417 4.340 0.000 0.000 0.223 159 L C 0.769 177.507 176.870 -0.220 0.000 1.113 159 L CA 0.055 54.733 54.840 -0.269 0.000 0.861 159 L CB -0.471 41.539 42.059 -0.082 0.000 1.012 159 L HN 0.392 nan 8.230 nan 0.000 0.461 160 Y N -1.741 118.540 120.300 -0.032 0.000 2.432 160 Y HA 0.590 5.140 4.550 0.000 0.000 0.322 160 Y C 0.104 176.008 175.900 0.006 0.000 1.246 160 Y CA -1.356 56.737 58.100 -0.012 0.000 1.268 160 Y CB 0.095 38.545 38.460 -0.016 0.000 1.276 160 Y HN -0.295 nan 8.280 nan 0.000 0.499 161 T N 3.182 117.862 114.554 0.211 0.000 2.797 161 T HA 0.476 4.826 4.350 0.000 0.000 0.279 161 T C 0.054 174.883 174.700 0.214 0.000 0.991 161 T CA -0.713 61.485 62.100 0.164 0.000 0.979 161 T CB 0.692 69.612 68.868 0.086 0.000 0.943 161 T HN 0.556 nan 8.240 nan 0.000 0.444 162 L N 2.166 123.520 121.223 0.219 0.000 2.505 162 L HA 0.411 4.751 4.340 0.000 0.000 0.226 162 L C 2.258 179.195 176.870 0.111 0.000 1.211 162 L CA -0.795 54.152 54.840 0.178 0.000 0.828 162 L CB 0.353 42.531 42.059 0.198 0.000 1.331 162 L HN 0.604 nan 8.230 nan 0.000 0.513 163 R N 0.541 121.093 120.500 0.088 0.000 2.092 163 R HA -0.137 4.203 4.340 0.000 0.000 0.231 163 R C 1.416 177.745 176.300 0.049 0.000 1.119 163 R CA 1.498 57.632 56.100 0.057 0.000 0.970 163 R CB -0.375 29.948 30.300 0.039 0.000 0.864 163 R HN 0.745 nan 8.270 nan 0.000 0.440 164 D N 0.173 120.606 120.400 0.054 0.000 2.392 164 D HA -0.141 4.499 4.640 0.000 0.000 0.228 164 D C 0.288 176.615 176.300 0.045 0.000 1.003 164 D CA 0.285 54.312 54.000 0.044 0.000 0.917 164 D CB -0.216 40.611 40.800 0.045 0.000 0.890 164 D HN 0.073 nan 8.370 nan 0.000 0.532 165 R N -2.142 118.390 120.500 0.054 0.000 3.989 165 R HA -0.160 4.180 4.340 0.000 0.000 0.377 165 R C 0.266 176.595 176.300 0.049 0.000 1.158 165 R CA 0.736 56.865 56.100 0.049 0.000 1.035 165 R CB -1.824 28.497 30.300 0.036 0.000 1.557 165 R HN 0.308 nan 8.270 nan 0.000 0.551 166 V N -1.983 117.966 119.914 0.059 0.000 3.161 166 V HA 0.202 4.322 4.120 0.000 0.000 0.221 166 V C 1.457 177.595 176.094 0.073 0.000 1.296 166 V CA 0.725 63.059 62.300 0.056 0.000 1.306 166 V CB 0.092 31.944 31.823 0.048 0.000 1.171 166 V HN 0.369 nan 8.190 nan 0.000 0.513 167 G N 0.205 109.060 108.800 0.092 0.000 2.391 167 G HA2 0.408 4.369 3.960 0.000 0.000 0.234 167 G HA3 0.408 4.369 3.960 0.000 0.000 0.234 167 G C 0.680 175.658 174.900 0.130 0.000 1.284 167 G CA 1.203 46.375 45.100 0.120 0.000 0.873 167 G HN 1.244 nan 8.290 nan 0.000 0.549 168 G N 1.195 110.053 108.800 0.097 0.000 2.464 168 G HA2 -0.027 3.933 3.960 0.000 0.000 0.216 168 G HA3 -0.027 3.933 3.960 0.000 0.000 0.216 168 G C 0.915 175.757 174.900 -0.096 0.000 1.186 168 G CA 0.367 45.416 45.100 -0.085 0.000 1.010 168 G HN 1.553 nan 8.290 nan 0.000 0.585 169 L N 2.546 123.652 121.223 -0.195 0.000 2.013 169 L HA 0.058 4.398 4.340 0.000 0.000 0.212 169 L C 0.486 177.402 176.870 0.077 0.000 1.073 169 L CA 3.817 58.621 54.840 -0.059 0.000 0.753 169 L CB -1.361 40.638 42.059 -0.099 0.000 0.890 169 L HN 0.462 nan 8.230 nan 0.000 0.432 170 P HA -0.176 nan 4.420 nan 0.000 0.215 170 P C 1.545 178.893 177.300 0.081 0.000 1.157 170 P CA 2.208 65.341 63.100 0.056 0.000 0.868 170 P CB -0.234 31.490 31.700 0.041 0.000 0.788 171 A N -1.332 121.543 122.820 0.092 0.000 1.930 171 A HA -0.180 4.140 4.320 0.000 0.000 0.217 171 A C 2.140 179.804 177.584 0.133 0.000 1.175 171 A CA 1.217 53.311 52.037 0.094 0.000 0.627 171 A CB -1.885 17.168 19.000 0.089 0.000 0.815 171 A HN 0.162 nan 8.150 nan 0.000 0.443 172 F N 0.508 120.470 119.950 0.020 0.000 2.161 172 F HA -0.037 4.490 4.527 0.000 0.000 0.300 172 F C 0.961 176.865 175.800 0.172 0.000 1.089 172 F CA 0.756 58.787 58.000 0.052 0.000 1.282 172 F CB -0.130 38.883 39.000 0.022 0.000 1.010 172 F HN 0.090 nan 8.300 nan 0.000 0.485 176 N N 0.940 119.407 118.700 -0.389 0.000 2.420 176 N HA 0.379 5.120 4.740 0.000 0.000 0.249 176 N C -1.480 173.797 175.510 -0.388 0.000 1.033 176 N CA 0.099 53.001 53.050 -0.246 0.000 0.944 176 N CB -0.278 38.092 38.487 -0.195 0.000 1.113 176 N HN 0.288 nan 8.380 nan 0.000 0.502 177 F N 2.529 122.364 119.950 -0.192 0.000 2.458 177 F HA 0.460 4.988 4.527 0.000 0.000 0.330 177 F C 0.737 176.438 175.800 -0.164 0.000 1.082 177 F CA -1.101 56.779 58.000 -0.199 0.000 0.995 177 F CB 0.979 39.861 39.000 -0.197 0.000 1.170 177 F HN 0.270 nan 8.300 nan 0.000 0.478 178 I N 2.229 122.797 120.570 -0.002 0.000 2.519 178 I HA 0.511 4.682 4.170 0.000 0.000 0.287 178 I C 0.871 176.968 176.117 -0.033 0.000 1.047 178 I CA 0.679 61.945 61.300 -0.057 0.000 1.381 178 I CB 0.378 38.304 38.000 -0.123 0.000 1.417 178 I HN 0.802 nan 8.210 nan 0.000 0.540 179 G N 6.104 114.883 108.800 -0.036 0.000 2.684 179 G HA2 -0.414 3.546 3.960 0.000 0.000 0.332 179 G HA3 -0.414 3.546 3.960 0.000 0.000 0.332 179 G C 0.388 175.267 174.900 -0.035 0.000 1.306 179 G CA 0.821 45.903 45.100 -0.030 0.000 1.002 179 G HN 1.207 nan 8.290 nan 0.000 0.545 180 N N 1.112 119.782 118.700 -0.050 0.000 2.453 180 N HA 0.261 5.001 4.740 0.000 0.000 0.270 180 N C 1.540 176.994 175.510 -0.093 0.000 1.195 180 N CA 1.044 54.048 53.050 -0.077 0.000 0.902 180 N CB 0.353 38.787 38.487 -0.087 0.000 1.186 180 N HN 0.828 nan 8.380 nan 0.000 0.510 181 S N 0.218 115.895 115.700 -0.038 0.000 2.383 181 S HA -0.182 4.288 4.470 0.000 0.000 0.227 181 S C 1.735 176.325 174.600 -0.016 0.000 1.026 181 S CA 0.700 58.933 58.200 0.056 0.000 0.981 181 S CB -0.200 63.056 63.200 0.093 0.000 0.818 181 S HN 0.400 nan 8.310 nan 0.000 0.472 182 K N 1.227 121.485 120.400 -0.237 0.000 2.032 182 K HA -0.116 4.204 4.320 0.000 0.000 0.209 182 K C 2.462 178.895 176.600 -0.279 0.000 1.048 182 K CA 1.544 57.502 56.287 -0.548 0.000 0.927 182 K CB -0.525 31.541 32.500 -0.723 0.000 0.712 182 K HN 0.407 nan 8.250 nan 0.000 0.441 183 S N 0.302 115.882 115.700 -0.201 0.000 2.382 183 S HA -0.169 4.301 4.470 0.000 0.000 0.228 183 S C 1.874 176.373 174.600 -0.169 0.000 1.027 183 S CA 1.304 59.412 58.200 -0.152 0.000 0.991 183 S CB -0.149 62.971 63.200 -0.134 0.000 0.823 183 S HN 0.395 nan 8.310 nan 0.000 0.469 184 Q N 0.002 119.629 119.800 -0.289 0.000 2.135 184 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 184 Q C 2.178 177.986 176.000 -0.319 0.000 0.981 184 Q CA 1.537 56.941 55.803 -0.666 0.000 0.856 184 Q CB -0.342 27.631 28.738 -1.274 0.000 0.902 184 Q HN 0.483 nan 8.270 nan 0.000 0.425 185 L N 0.667 121.914 121.223 0.039 0.000 2.017 185 L HA -0.151 4.190 4.340 0.000 0.000 0.208 185 L C 1.926 178.860 176.870 0.107 0.000 1.073 185 L CA 1.604 56.589 54.840 0.241 0.000 0.745 185 L CB -0.504 41.704 42.059 0.249 0.000 0.894 185 L HN 0.197 nan 8.230 nan 0.000 0.432 186 L N -1.672 119.560 121.223 0.015 0.000 2.042 186 L HA -0.268 4.073 4.340 0.000 0.000 0.210 186 L C 2.559 179.450 176.870 0.035 0.000 1.076 186 L CA 1.756 56.598 54.840 0.003 0.000 0.749 186 L CB -0.934 41.103 42.059 -0.037 0.000 0.893 186 L HN 0.387 nan 8.230 nan 0.000 0.432 187 Y N 0.967 121.227 120.300 -0.068 0.000 2.128 187 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 187 Y C 2.521 178.430 175.900 0.016 0.000 1.154 187 Y CA 1.568 59.645 58.100 -0.038 0.000 1.149 187 Y CB -0.291 38.128 38.460 -0.069 0.000 0.976 187 Y HN 0.096 nan 8.280 nan 0.000 0.505 188 A N 0.567 123.486 122.820 0.166 0.000 1.908 188 A HA -0.169 4.152 4.320 0.000 0.000 0.218 188 A C 2.299 179.839 177.584 -0.073 0.000 1.181 188 A CA 1.896 53.979 52.037 0.078 0.000 0.627 188 A CB -1.167 17.982 19.000 0.248 0.000 0.818 188 A HN 0.595 nan 8.150 nan 0.000 0.445 189 L N -1.602 119.600 121.223 -0.035 0.000 2.017 189 L HA -0.206 4.134 4.340 0.000 0.000 0.208 189 L C 2.831 179.643 176.870 -0.096 0.000 1.073 189 L CA 1.745 56.552 54.840 -0.056 0.000 0.745 189 L CB -0.502 41.542 42.059 -0.025 0.000 0.894 189 L HN 0.297 nan 8.230 nan 0.000 0.432 190 R N -0.115 120.310 120.500 -0.125 0.000 2.088 190 R HA -0.190 4.151 4.340 0.000 0.000 0.232 190 R C 2.721 178.902 176.300 -0.197 0.000 1.136 190 R CA 1.906 57.916 56.100 -0.149 0.000 0.926 190 R CB -0.825 29.372 30.300 -0.171 0.000 0.837 190 R HN 0.241 nan 8.270 nan 0.000 0.429 191 S N 0.054 115.554 115.700 -0.333 0.000 2.380 191 S HA -0.142 4.329 4.470 0.000 0.000 0.229 191 S C 1.608 176.090 174.600 -0.197 0.000 1.043 191 S CA 1.419 59.408 58.200 -0.351 0.000 1.038 191 S CB -0.225 62.618 63.200 -0.595 0.000 0.872 191 S HN 0.319 nan 8.310 nan 0.000 0.456 192 L N 0.880 122.000 121.223 -0.173 0.000 2.599 192 L HA 0.230 4.570 4.340 0.000 0.000 0.230 192 L C 0.732 177.551 176.870 -0.085 0.000 1.141 192 L CA 0.138 54.900 54.840 -0.129 0.000 0.877 192 L CB -0.207 41.744 42.059 -0.181 0.000 1.009 192 L HN 0.180 nan 8.230 nan 0.000 0.447 193 K N -0.503 119.846 120.400 -0.084 0.000 3.129 193 K HA -0.206 4.114 4.320 0.000 0.000 0.273 193 K C 0.826 177.401 176.600 -0.043 0.000 1.123 193 K CA 0.528 56.781 56.287 -0.057 0.000 0.800 193 K CB -1.959 30.517 32.500 -0.040 0.000 1.238 193 K HN 0.369 nan 8.250 nan 0.000 0.492 194 L N -0.634 120.559 121.223 -0.051 0.000 2.127 194 L HA 0.114 4.454 4.340 0.000 0.000 0.203 194 L C 1.065 177.920 176.870 -0.026 0.000 1.080 194 L CA 0.866 55.685 54.840 -0.035 0.000 0.768 194 L CB 0.189 42.223 42.059 -0.042 0.000 0.924 194 L HN 0.132 nan 8.230 nan 0.000 0.444 195 L N -0.832 120.371 121.223 -0.033 0.000 2.422 195 L HA 0.402 4.742 4.340 0.000 0.000 0.264 195 L C -0.372 176.481 176.870 -0.029 0.000 0.984 195 L CA -0.780 54.045 54.840 -0.025 0.000 0.819 195 L CB 2.366 44.411 42.059 -0.022 0.000 1.330 195 L HN -0.027 nan 8.230 nan 0.000 0.410 196 R N 0.608 121.096 120.500 -0.021 0.000 2.774 196 R HA 0.006 4.346 4.340 0.000 0.000 0.269 196 R C 0.691 176.978 176.300 -0.022 0.000 1.068 196 R CA -0.449 55.638 56.100 -0.021 0.000 1.180 196 R CB 0.702 30.994 30.300 -0.013 0.000 1.077 196 R HN 0.517 nan 8.270 nan 0.000 0.513 197 E N 1.720 121.907 120.200 -0.022 0.000 2.118 197 E HA -0.222 4.129 4.350 0.000 0.000 0.195 197 E C 1.024 177.615 176.600 -0.015 0.000 0.992 197 E CA 2.304 58.692 56.400 -0.020 0.000 0.804 197 E CB -0.176 29.513 29.700 -0.018 0.000 0.741 197 E HN 0.707 nan 8.360 nan 0.000 0.458 198 D N -0.518 119.876 120.400 -0.011 0.000 2.117 198 D HA -0.214 4.427 4.640 0.000 0.000 0.197 198 D C 1.861 178.157 176.300 -0.006 0.000 0.987 198 D CA 1.212 55.208 54.000 -0.008 0.000 0.829 198 D CB -0.478 40.319 40.800 -0.005 0.000 0.961 198 D HN 0.259 nan 8.370 nan 0.000 0.460 199 Q N -0.243 119.553 119.800 -0.007 0.000 2.119 199 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 199 Q C 2.331 178.326 176.000 -0.007 0.000 0.972 199 Q CA 0.762 56.562 55.803 -0.004 0.000 0.847 199 Q CB -0.088 28.647 28.738 -0.004 0.000 0.903 199 Q HN 0.428 nan 8.270 nan 0.000 0.433 200 I N 0.511 121.073 120.570 -0.013 0.000 2.252 200 I HA -0.291 3.880 4.170 0.000 0.000 0.245 200 I C 2.287 178.395 176.117 -0.015 0.000 1.102 200 I CA 0.911 62.201 61.300 -0.017 0.000 1.385 200 I CB -0.045 37.941 38.000 -0.023 0.000 1.064 200 I HN 0.211 nan 8.210 nan 0.000 0.414 201 Q N 0.127 119.920 119.800 -0.013 0.000 2.124 201 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 201 Q C 1.972 177.967 176.000 -0.007 0.000 0.977 201 Q CA 1.445 57.241 55.803 -0.011 0.000 0.850 201 Q CB -0.430 28.302 28.738 -0.010 0.000 0.901 201 Q HN 0.430 nan 8.270 nan 0.000 0.429 202 E N 0.592 120.790 120.200 -0.004 0.000 2.023 202 E HA -0.118 4.232 4.350 0.000 0.000 0.196 202 E C 2.043 178.644 176.600 0.003 0.000 1.003 202 E CA 1.260 57.661 56.400 0.001 0.000 0.809 202 E CB -0.442 29.260 29.700 0.005 0.000 0.755 202 E HN 0.084 nan 8.360 nan 0.000 0.449 203 V N 0.861 120.776 119.914 0.002 0.000 2.380 203 V HA -0.273 3.848 4.120 0.000 0.000 0.251 203 V C 2.565 178.660 176.094 0.002 0.000 1.063 203 V CA 1.888 64.191 62.300 0.005 0.000 1.055 203 V CB -0.486 31.338 31.823 0.001 0.000 0.657 203 V HN 0.318 nan 8.190 nan 0.000 0.455 204 L N -0.225 120.994 121.223 -0.007 0.000 2.109 204 L HA -0.156 4.184 4.340 0.000 0.000 0.207 204 L C 2.922 179.787 176.870 -0.009 0.000 1.086 204 L CA 1.840 56.672 54.840 -0.014 0.000 0.760 204 L CB -0.826 41.218 42.059 -0.024 0.000 0.910 204 L HN 0.437 nan 8.230 nan 0.000 0.437 205 K N 0.413 120.810 120.400 -0.005 0.000 2.002 205 K HA -0.059 4.261 4.320 0.000 0.000 0.209 205 K C 2.160 178.761 176.600 0.003 0.000 1.048 205 K CA 1.410 57.696 56.287 -0.002 0.000 0.930 205 K CB -1.374 31.126 32.500 -0.000 0.000 0.714 205 K HN 0.387 nan 8.250 nan 0.000 0.438 206 A N 0.704 123.529 122.820 0.008 0.000 2.131 206 A HA -0.047 4.273 4.320 0.000 0.000 0.220 206 A C 2.518 180.111 177.584 0.015 0.000 1.158 206 A CA 2.054 54.100 52.037 0.014 0.000 0.665 206 A CB -0.550 18.462 19.000 0.020 0.000 0.795 206 A HN 0.470 nan 8.150 nan 0.000 0.460 207 S N -1.722 113.985 115.700 0.011 0.000 2.336 207 S HA 0.155 4.626 4.470 0.000 0.000 0.216 207 S C 1.359 175.962 174.600 0.005 0.000 1.032 207 S CA 0.769 58.976 58.200 0.011 0.000 0.973 207 S CB -0.501 62.703 63.200 0.006 0.000 0.888 207 S HN 0.917 nan 8.310 nan 0.000 0.455 208 H N 0.000 119.069 119.070 -0.001 0.000 2.539 208 H HA 0.000 4.556 4.556 0.000 0.000 0.296 208 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 208 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 208 H HN 0.000 nan 8.280 nan 0.000 0.496