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 3lm4_1_B DATA FIRST_RESID 3 DATA SEQUENCE DARFDIAHLA RAELFSPKPQ ETLDFFTKFL GXYVTHREGQ SVYLRGYEDP DATA SEQUENCE YPWSLKITEA PEAGXGHAAX RTSSPEALER RAKSLTDGNV DGTWSEDQFG DATA SEQUENCE YGKTFEYQSP DGHNLQLLWE AEKYVAPPEL RSKILTRPSK KPLQGIPVKR DATA SEQUENCE IDHLNLXSSD VTAVKDSFER HLGFRTTERV VDGNVEIGAW XSSNLLGHEV DATA SEQUENCE ACXRDXTGGH GKLHHLAFFY GTGQHNIDAV EXFRDYDIQI EAGPDKHGIT DATA SEQUENCE QSQFLYVFEP GGNRIELFGE AGYLHLDPDA ETKTWQXSDI DTGLAVGGAK DATA SEQUENCE LPWESYFTYG TPSPLSLDQH IEKYAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.266 176.300 -0.057 0.000 2.045 3 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 3 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 4 A N -1.568 121.232 122.820 -0.033 0.000 4.219 4 A HA -0.313 4.120 4.320 0.188 0.000 0.252 4 A C 1.899 179.440 177.584 -0.072 0.000 0.737 4 A CA 3.010 55.033 52.037 -0.024 0.000 1.245 4 A CB -2.087 16.903 19.000 -0.017 0.000 1.105 4 A HN 1.520 nan 8.150 nan 0.000 0.713 5 R N -1.138 119.250 120.500 -0.186 0.000 2.094 5 R HA -0.089 4.364 4.340 0.188 0.000 0.239 5 R C 1.294 177.318 176.300 -0.459 0.000 1.137 5 R CA 2.654 58.502 56.100 -0.420 0.000 0.943 5 R CB -0.320 29.547 30.300 -0.721 0.000 0.850 5 R HN 0.679 nan 8.270 nan 0.000 0.433 6 F N 0.051 119.989 119.950 -0.020 0.000 2.641 6 F HA 0.212 4.851 4.527 0.188 0.000 0.302 6 F C 0.946 176.738 175.800 -0.013 0.000 1.098 6 F CA -0.345 57.639 58.000 -0.026 0.000 1.318 6 F CB 0.464 39.454 39.000 -0.016 0.000 1.035 6 F HN -0.019 nan 8.300 nan 0.000 0.551 7 D N 0.359 120.822 120.400 0.105 0.000 2.264 7 D HA -0.030 4.723 4.640 0.188 0.000 0.208 7 D C 0.823 177.186 176.300 0.106 0.000 0.966 7 D CA 1.085 55.138 54.000 0.088 0.000 0.864 7 D CB 0.324 41.157 40.800 0.055 0.000 0.933 7 D HN 0.007 nan 8.370 nan 0.000 0.499 8 I N 0.492 121.110 120.570 0.080 0.000 2.336 8 I HA 0.268 4.551 4.170 0.188 0.000 0.292 8 I C 1.134 177.306 176.117 0.092 0.000 0.991 8 I CA -0.575 60.785 61.300 0.101 0.000 1.227 8 I CB 1.268 39.318 38.000 0.083 0.000 1.366 8 I HN -0.193 nan 8.210 nan 0.000 0.466 9 A N 6.408 129.338 122.820 0.184 0.000 1.862 9 A HA 0.106 4.539 4.320 0.188 0.000 0.211 9 A C 0.575 178.323 177.584 0.273 0.000 1.220 9 A CA 1.173 53.351 52.037 0.234 0.000 0.616 9 A CB -0.080 19.137 19.000 0.362 0.000 0.878 9 A HN 0.909 nan 8.150 nan 0.000 0.453 10 H N -4.548 114.579 119.070 0.096 0.000 2.917 10 H HA 0.556 5.226 4.556 0.190 0.000 0.299 10 H C -1.173 174.221 175.328 0.110 0.000 1.418 10 H CA -1.039 55.053 56.048 0.074 0.000 1.138 10 H CB 0.334 30.115 29.762 0.032 0.000 1.830 10 H HN 0.286 nan 8.280 nan 0.000 0.514 11 L N 1.664 122.883 121.223 -0.006 0.000 2.369 11 L HA 0.552 5.005 4.340 0.188 0.000 0.279 11 L C 0.786 177.516 176.870 -0.234 0.000 1.108 11 L CA 0.680 55.469 54.840 -0.084 0.000 0.852 11 L CB 0.295 42.343 42.059 -0.017 0.000 1.169 11 L HN 0.853 nan 8.230 nan 0.000 0.452 12 A N 6.518 129.166 122.820 -0.287 0.000 1.911 12 A HA 0.257 4.690 4.320 0.188 0.000 0.212 12 A C 0.857 178.382 177.584 -0.098 0.000 1.189 12 A CA 0.889 52.823 52.037 -0.171 0.000 0.639 12 A CB 0.024 18.945 19.000 -0.131 0.000 0.839 12 A HN 0.798 nan 8.150 nan 0.000 0.449 13 R N -2.929 117.456 120.500 -0.192 0.000 2.741 13 R HA 0.705 5.158 4.340 0.188 0.000 0.274 13 R C -1.508 174.676 176.300 -0.194 0.000 1.029 13 R CA -0.240 55.739 56.100 -0.201 0.000 0.880 13 R CB 0.547 30.534 30.300 -0.521 0.000 1.264 13 R HN 0.671 nan 8.270 nan 0.000 0.465 14 A N 0.476 123.219 122.820 -0.129 0.000 2.594 14 A HA 0.534 4.967 4.320 0.188 0.000 0.295 14 A C -1.637 175.819 177.584 -0.212 0.000 1.071 14 A CA -0.697 51.186 52.037 -0.257 0.000 0.685 14 A CB 2.230 21.111 19.000 -0.198 0.000 1.285 14 A HN 0.781 nan 8.150 nan 0.000 0.405 15 E N 1.707 121.636 120.200 -0.452 0.000 2.176 15 E HA 0.637 5.100 4.350 0.188 0.000 0.267 15 E C -1.663 174.706 176.600 -0.386 0.000 0.893 15 E CA -0.461 55.724 56.400 -0.358 0.000 0.761 15 E CB 1.092 30.577 29.700 -0.358 0.000 1.133 15 E HN 0.613 nan 8.360 nan 0.000 0.409 16 L N 4.534 125.598 121.223 -0.265 0.000 2.317 16 L HA 0.471 4.924 4.340 0.188 0.000 0.281 16 L C -0.716 176.095 176.870 -0.099 0.000 1.024 16 L CA -0.953 53.770 54.840 -0.195 0.000 0.810 16 L CB 0.867 42.906 42.059 -0.033 0.000 1.240 16 L HN 0.564 nan 8.230 nan 0.000 0.427 17 F N 1.169 121.109 119.950 -0.016 0.000 2.379 17 F HA 0.533 5.171 4.527 0.185 0.000 0.332 17 F C 0.543 176.341 175.800 -0.002 0.000 1.096 17 F CA -0.694 57.296 58.000 -0.018 0.000 1.105 17 F CB 1.812 40.798 39.000 -0.023 0.000 1.189 17 F HN 0.280 nan 8.300 nan 0.000 0.515 18 S N 3.479 119.304 115.700 0.208 0.000 2.566 18 S HA 0.451 5.034 4.470 0.188 0.000 0.273 18 S C -2.369 172.267 174.600 0.061 0.000 1.157 18 S CA -1.193 57.076 58.200 0.115 0.000 0.938 18 S CB 2.017 65.282 63.200 0.108 0.000 1.087 18 S HN 0.329 nan 8.310 nan 0.000 0.474 19 P HA 0.182 nan 4.420 nan 0.000 0.249 19 P C -0.356 176.953 177.300 0.015 0.000 1.229 19 P CA 0.266 63.373 63.100 0.011 0.000 0.788 19 P CB -0.046 31.655 31.700 0.003 0.000 1.072 20 K N 0.814 121.232 120.400 0.029 0.000 3.084 20 K HA 0.217 4.650 4.320 0.188 0.000 0.172 20 K C -1.919 174.709 176.600 0.047 0.000 1.078 20 K CA -1.640 54.666 56.287 0.031 0.000 0.875 20 K CB 1.254 33.771 32.500 0.029 0.000 1.064 20 K HN -0.024 nan 8.250 nan 0.000 0.597 21 P HA -0.279 nan 4.420 nan 0.000 0.216 21 P C 1.262 178.598 177.300 0.060 0.000 1.154 21 P CA 1.498 64.630 63.100 0.053 0.000 0.865 21 P CB 0.569 32.288 31.700 0.031 0.000 0.789 22 Q N 0.610 120.436 119.800 0.044 0.000 2.083 22 Q HA -0.130 4.323 4.340 0.188 0.000 0.198 22 Q C 2.291 178.325 176.000 0.057 0.000 0.969 22 Q CA 1.668 57.496 55.803 0.042 0.000 0.838 22 Q CB -0.769 27.985 28.738 0.025 0.000 0.900 22 Q HN 0.308 nan 8.270 nan 0.000 0.436 23 E N -1.069 119.167 120.200 0.061 0.000 2.106 23 E HA -0.132 4.331 4.350 0.188 0.000 0.192 23 E C 1.785 178.456 176.600 0.118 0.000 0.984 23 E CA 1.487 57.932 56.400 0.076 0.000 0.806 23 E CB 0.052 29.792 29.700 0.067 0.000 0.750 23 E HN 0.382 nan 8.360 nan 0.000 0.458 24 T N 1.567 116.198 114.554 0.129 0.000 2.777 24 T HA -0.129 4.334 4.350 0.188 0.000 0.266 24 T C 1.820 176.729 174.700 0.347 0.000 1.040 24 T CA 0.676 62.901 62.100 0.207 0.000 1.141 24 T CB -0.176 68.820 68.868 0.213 0.000 0.868 24 T HN 0.044 nan 8.240 nan 0.000 0.444 25 L N 1.743 123.107 121.223 0.235 0.000 2.046 25 L HA -0.083 4.369 4.340 0.188 0.000 0.208 25 L C 1.796 178.761 176.870 0.158 0.000 1.077 25 L CA 1.880 56.847 54.840 0.212 0.000 0.747 25 L CB -0.731 41.390 42.059 0.104 0.000 0.896 25 L HN 0.075 nan 8.230 nan 0.000 0.432 26 D N -0.980 119.466 120.400 0.077 0.000 2.144 26 D HA -0.237 4.516 4.640 0.188 0.000 0.199 26 D C 2.018 178.238 176.300 -0.133 0.000 0.984 26 D CA 1.486 55.453 54.000 -0.054 0.000 0.834 26 D CB -0.289 40.460 40.800 -0.084 0.000 0.955 26 D HN 0.445 nan 8.370 nan 0.000 0.465 27 F N 0.521 120.387 119.950 -0.139 0.000 2.102 27 F HA -0.200 4.440 4.527 0.188 0.000 0.298 27 F C 1.909 177.608 175.800 -0.168 0.000 1.105 27 F CA 1.317 59.246 58.000 -0.117 0.000 1.239 27 F CB -0.325 38.591 39.000 -0.140 0.000 0.991 27 F HN -0.180 nan 8.300 nan 0.000 0.474 28 F N 0.434 120.475 119.950 0.152 0.000 2.407 28 F HA -0.062 4.579 4.527 0.190 0.000 0.299 28 F C 2.533 178.256 175.800 -0.128 0.000 1.097 28 F CA 1.433 59.418 58.000 -0.025 0.000 1.422 28 F CB -0.904 38.123 39.000 0.045 0.000 1.067 28 F HN 0.134 nan 8.300 nan 0.000 0.539 29 T N -3.180 111.381 114.554 0.012 0.000 3.044 29 T HA 0.038 4.501 4.350 0.188 0.000 0.237 29 T C 1.895 176.489 174.700 -0.177 0.000 1.001 29 T CA 0.269 62.329 62.100 -0.066 0.000 1.160 29 T CB -0.267 68.577 68.868 -0.040 0.000 0.889 29 T HN 0.042 nan 8.240 nan 0.000 0.442 30 K N 0.271 120.495 120.400 -0.294 0.000 2.057 30 K HA 0.099 4.532 4.320 0.188 0.000 0.206 30 K C 1.825 178.180 176.600 -0.408 0.000 1.050 30 K CA 1.333 57.364 56.287 -0.426 0.000 0.935 30 K CB -0.197 31.908 32.500 -0.658 0.000 0.715 30 K HN 0.288 nan 8.250 nan 0.000 0.439 31 F N -0.173 119.597 119.950 -0.300 0.000 2.343 31 F HA 0.086 4.725 4.527 0.188 0.000 0.286 31 F C 1.565 177.151 175.800 -0.356 0.000 1.057 31 F CA 0.295 58.061 58.000 -0.390 0.000 1.365 31 F CB -0.362 38.365 39.000 -0.454 0.000 1.114 31 F HN -0.170 nan 8.300 nan 0.000 0.545 32 L N -0.216 120.905 121.223 -0.170 0.000 2.592 32 L HA 0.365 4.818 4.340 0.188 0.000 0.227 32 L C 1.237 178.072 176.870 -0.057 0.000 1.127 32 L CA 0.248 55.019 54.840 -0.115 0.000 0.884 32 L CB -1.152 40.795 42.059 -0.187 0.000 1.065 32 L HN 0.220 nan 8.230 nan 0.000 0.457 36 V N 2.589 122.653 119.914 0.249 0.000 2.432 36 V HA 0.332 4.565 4.120 0.188 0.000 0.275 36 V C 0.589 176.812 176.094 0.214 0.000 1.043 36 V CA 0.540 62.955 62.300 0.192 0.000 0.925 36 V CB 1.320 33.220 31.823 0.127 0.000 0.985 36 V HN 0.994 nan 8.190 nan 0.000 0.466 37 T N 0.151 114.853 114.554 0.246 0.000 3.003 37 T HA 0.273 4.736 4.350 0.188 0.000 0.261 37 T C 0.169 174.990 174.700 0.201 0.000 1.003 37 T CA 0.126 62.396 62.100 0.282 0.000 0.917 37 T CB -0.008 69.097 68.868 0.397 0.000 1.084 37 T HN 0.679 nan 8.240 nan 0.000 0.522 38 H N 0.245 119.291 119.070 -0.039 0.000 3.094 38 H HA 0.641 5.310 4.556 0.188 0.000 0.335 38 H C -1.677 173.608 175.328 -0.072 0.000 1.254 38 H CA -0.829 55.015 56.048 -0.340 0.000 1.240 38 H CB 1.457 30.547 29.762 -1.121 0.000 1.936 38 H HN 0.129 nan 8.280 nan 0.000 0.536 39 R N 1.844 121.971 120.500 -0.623 0.000 2.564 39 R HA 0.706 5.159 4.340 0.188 0.000 0.284 39 R C -1.358 174.632 176.300 -0.516 0.000 1.031 39 R CA -0.423 55.477 56.100 -0.334 0.000 0.904 39 R CB 2.015 32.204 30.300 -0.185 0.000 1.199 39 R HN 0.736 nan 8.270 nan 0.000 0.443 40 E N 0.981 121.056 120.200 -0.208 0.000 2.381 40 E HA 0.531 4.994 4.350 0.188 0.000 0.286 40 E C 0.341 176.938 176.600 -0.005 0.000 0.960 40 E CA -0.513 55.809 56.400 -0.129 0.000 0.793 40 E CB 1.177 30.817 29.700 -0.100 0.000 1.225 40 E HN 0.872 nan 8.360 nan 0.000 0.420 41 G N 1.203 109.996 108.800 -0.012 0.000 2.660 41 G HA2 -0.354 3.719 3.960 0.188 0.000 0.321 41 G HA3 -0.354 3.719 3.960 0.188 0.000 0.321 41 G C 0.915 175.813 174.900 -0.003 0.000 1.246 41 G CA 0.956 46.058 45.100 0.004 0.000 1.000 41 G HN 1.041 nan 8.290 nan 0.000 0.550 42 Q N 1.103 120.906 119.800 0.005 0.000 2.280 42 Q HA 0.335 4.788 4.340 0.188 0.000 0.202 42 Q C 0.596 176.584 176.000 -0.019 0.000 0.903 42 Q CA 0.889 56.688 55.803 -0.006 0.000 0.948 42 Q CB 0.629 29.364 28.738 -0.004 0.000 1.058 42 Q HN 0.450 nan 8.270 nan 0.000 0.493 43 S N -0.375 115.306 115.700 -0.031 0.000 2.632 43 S HA 0.721 5.304 4.470 0.188 0.000 0.289 43 S C -0.462 174.067 174.600 -0.118 0.000 1.115 43 S CA -0.701 57.425 58.200 -0.125 0.000 0.889 43 S CB 2.551 65.591 63.200 -0.268 0.000 1.116 43 S HN -0.061 nan 8.310 nan 0.000 0.486 44 V N 1.634 121.409 119.914 -0.231 0.000 2.789 44 V HA 0.498 4.731 4.120 0.188 0.000 0.311 44 V C -1.768 174.171 176.094 -0.259 0.000 1.073 44 V CA -0.728 61.515 62.300 -0.096 0.000 0.921 44 V CB 1.414 33.213 31.823 -0.041 0.000 1.009 44 V HN 0.905 nan 8.190 nan 0.000 0.426 45 Y N 4.371 124.601 120.300 -0.117 0.000 2.352 45 Y HA 0.813 5.474 4.550 0.186 0.000 0.339 45 Y C -0.327 175.623 175.900 0.083 0.000 0.992 45 Y CA -0.844 57.191 58.100 -0.108 0.000 1.100 45 Y CB 1.777 40.127 38.460 -0.183 0.000 1.192 45 Y HN 0.424 nan 8.280 nan 0.000 0.458 46 L N 3.457 124.841 121.223 0.269 0.000 2.327 46 L HA 0.750 5.203 4.340 0.188 0.000 0.258 46 L C -0.837 176.213 176.870 0.300 0.000 1.024 46 L CA -1.064 53.920 54.840 0.240 0.000 0.825 46 L CB 2.397 44.517 42.059 0.102 0.000 1.386 46 L HN 0.676 nan 8.230 nan 0.000 0.417 47 R N -0.638 119.997 120.500 0.225 0.000 2.668 47 R HA 0.828 5.281 4.340 0.188 0.000 0.272 47 R C -0.577 175.838 176.300 0.192 0.000 1.019 47 R CA -0.898 55.315 56.100 0.189 0.000 0.894 47 R CB 1.407 31.749 30.300 0.070 0.000 1.228 47 R HN 0.659 nan 8.270 nan 0.000 0.460 48 G N 0.701 109.603 108.800 0.171 0.000 2.537 48 G HA2 0.171 4.244 3.960 0.188 0.000 0.273 48 G HA3 0.171 4.244 3.960 0.188 0.000 0.273 48 G C 0.301 175.334 174.900 0.222 0.000 1.189 48 G CA -0.716 44.489 45.100 0.174 0.000 0.881 48 G HN 0.805 nan 8.290 nan 0.000 0.535 49 Y N -1.859 118.587 120.300 0.244 0.000 2.483 49 Y HA 0.071 4.734 4.550 0.189 0.000 0.291 49 Y C 1.640 177.642 175.900 0.170 0.000 1.143 49 Y CA 1.408 59.683 58.100 0.292 0.000 1.289 49 Y CB 0.121 38.785 38.460 0.339 0.000 0.983 49 Y HN 0.478 nan 8.280 nan 0.000 0.556 50 E N 0.289 120.405 120.200 -0.140 0.000 2.548 50 E HA 0.055 4.518 4.350 0.188 0.000 0.206 50 E C -0.510 176.035 176.600 -0.093 0.000 1.005 50 E CA -0.219 56.119 56.400 -0.104 0.000 0.951 50 E CB 0.232 29.813 29.700 -0.199 0.000 1.035 50 E HN 0.438 nan 8.360 nan 0.000 0.470 51 D N 2.287 122.647 120.400 -0.066 0.000 2.389 51 D HA 0.011 4.764 4.640 0.188 0.000 0.247 51 D C -1.261 174.927 176.300 -0.187 0.000 1.128 51 D CA -1.412 52.521 54.000 -0.112 0.000 0.884 51 D CB 1.440 42.224 40.800 -0.028 0.000 1.194 51 D HN 0.018 nan 8.370 nan 0.000 0.441 52 P HA -0.085 nan 4.420 nan 0.000 0.227 52 P C -0.203 176.862 177.300 -0.392 0.000 1.161 52 P CA 0.836 63.643 63.100 -0.488 0.000 0.788 52 P CB 0.376 31.632 31.700 -0.741 0.000 0.822 53 Y N -1.490 118.791 120.300 -0.033 0.000 2.596 53 Y HA 0.414 5.079 4.550 0.192 0.000 0.326 53 Y C -1.242 174.607 175.900 -0.085 0.000 1.167 53 Y CA -3.249 54.757 58.100 -0.155 0.000 1.246 53 Y CB -1.075 37.158 38.460 -0.380 0.000 1.347 53 Y HN -0.331 nan 8.280 nan 0.000 0.515 54 P HA -0.154 nan 4.420 nan 0.000 0.217 54 P C -0.581 176.929 177.300 0.350 0.000 1.148 54 P CA 1.957 65.160 63.100 0.172 0.000 0.828 54 P CB 0.175 31.826 31.700 -0.081 0.000 0.783 55 W N -2.934 118.492 121.300 0.211 0.000 3.213 55 W HA 0.487 5.257 4.660 0.184 0.000 0.318 55 W C -0.096 176.629 176.519 0.343 0.000 1.248 55 W CA -0.426 57.102 57.345 0.305 0.000 1.187 55 W CB 0.332 30.084 29.460 0.487 0.000 1.403 55 W HN -0.176 nan 8.180 nan 0.000 0.556 56 S N 0.756 116.730 115.700 0.456 0.000 2.628 56 S HA 0.318 4.901 4.470 0.188 0.000 0.246 56 S C -0.383 174.439 174.600 0.370 0.000 1.062 56 S CA 0.062 58.415 58.200 0.255 0.000 1.028 56 S CB 0.628 63.951 63.200 0.205 0.000 0.985 56 S HN 0.389 nan 8.310 nan 0.000 0.551 57 L N 1.873 123.418 121.223 0.536 0.000 2.408 57 L HA 0.703 5.156 4.340 0.188 0.000 0.268 57 L C -1.247 175.750 176.870 0.212 0.000 0.986 57 L CA -0.463 54.569 54.840 0.319 0.000 0.820 57 L CB 2.182 44.280 42.059 0.065 0.000 1.303 57 L HN 0.182 nan 8.230 nan 0.000 0.411 58 K N 5.572 125.947 120.400 -0.041 0.000 2.463 58 K HA 0.595 5.028 4.320 0.188 0.000 0.255 58 K C -1.596 174.803 176.600 -0.334 0.000 0.942 58 K CA -0.503 55.494 56.287 -0.484 0.000 0.814 58 K CB 1.199 33.207 32.500 -0.820 0.000 1.122 58 K HN 0.712 nan 8.250 nan 0.000 0.425 59 I N 3.592 123.975 120.570 -0.311 0.000 2.321 59 I HA 0.228 4.511 4.170 0.188 0.000 0.291 59 I C -0.479 175.568 176.117 -0.116 0.000 0.998 59 I CA -0.518 60.692 61.300 -0.150 0.000 1.227 59 I CB 1.986 39.946 38.000 -0.067 0.000 1.368 59 I HN 0.551 nan 8.210 nan 0.000 0.466 60 T N 5.049 119.611 114.554 0.013 0.000 2.841 60 T HA 0.191 4.654 4.350 0.188 0.000 0.285 60 T C -0.331 174.451 174.700 0.136 0.000 0.991 60 T CA -0.605 61.548 62.100 0.088 0.000 0.966 60 T CB 1.515 70.517 68.868 0.224 0.000 0.962 60 T HN 0.580 nan 8.240 nan 0.000 0.438 61 E N 2.053 122.279 120.200 0.045 0.000 2.414 61 E HA 0.447 4.910 4.350 0.188 0.000 0.263 61 E C -0.438 176.132 176.600 -0.051 0.000 1.000 61 E CA -0.275 56.133 56.400 0.012 0.000 0.914 61 E CB 0.366 30.061 29.700 -0.009 0.000 0.948 61 E HN 0.782 nan 8.360 nan 0.000 0.444 62 A N 4.372 127.142 122.820 -0.083 0.000 2.599 62 A HA 0.442 4.875 4.320 0.188 0.000 0.290 62 A C -2.433 175.071 177.584 -0.133 0.000 1.101 62 A CA -1.184 50.725 52.037 -0.215 0.000 0.674 62 A CB 1.211 19.912 19.000 -0.499 0.000 1.277 62 A HN 0.572 nan 8.150 nan 0.000 0.419 63 P HA 0.196 nan 4.420 nan 0.000 0.219 63 P C 0.658 177.918 177.300 -0.067 0.000 1.150 63 P CA 2.183 65.227 63.100 -0.093 0.000 0.814 63 P CB 0.281 31.922 31.700 -0.099 0.000 0.787 64 E N -0.977 119.176 120.200 -0.077 0.000 2.410 64 E HA 0.723 5.186 4.350 0.188 0.000 0.269 64 E C -0.543 176.076 176.600 0.032 0.000 0.937 64 E CA -0.537 55.847 56.400 -0.027 0.000 0.793 64 E CB 0.922 30.602 29.700 -0.034 0.000 1.314 64 E HN 0.090 nan 8.360 nan 0.000 0.447 65 A N -0.930 121.921 122.820 0.052 0.000 2.250 65 A HA 0.973 5.406 4.320 0.188 0.000 0.283 65 A C 1.081 178.744 177.584 0.131 0.000 1.206 65 A CA 0.546 52.643 52.037 0.100 0.000 0.840 65 A CB 0.120 19.154 19.000 0.056 0.000 1.220 65 A HN 2.406 nan 8.150 nan 0.000 0.505 69 H N -0.749 118.162 119.070 -0.265 0.000 2.883 69 H HA 0.663 5.336 4.556 0.194 0.000 0.266 69 H C -1.711 173.539 175.328 -0.129 0.000 1.446 69 H CA -0.196 55.756 56.048 -0.159 0.000 1.179 69 H CB 0.908 30.599 29.762 -0.119 0.000 1.806 69 H HN 1.086 nan 8.280 nan 0.000 0.467 70 A N 0.830 123.599 122.820 -0.085 0.000 2.422 70 A HA 0.876 5.309 4.320 0.188 0.000 0.302 70 A C -0.988 176.605 177.584 0.016 0.000 1.041 70 A CA -0.036 51.923 52.037 -0.130 0.000 0.708 70 A CB 1.757 20.694 19.000 -0.105 0.000 1.257 70 A HN 1.276 nan 8.150 nan 0.000 0.414 74 T N -0.309 114.426 114.554 0.301 0.000 2.788 74 T HA 0.162 4.625 4.350 0.188 0.000 0.280 74 T C 1.197 176.169 174.700 0.453 0.000 0.984 74 T CA -0.004 62.289 62.100 0.322 0.000 0.972 74 T CB 1.245 70.273 68.868 0.267 0.000 1.039 74 T HN 0.606 nan 8.240 nan 0.000 0.530 75 S N -0.858 115.009 115.700 0.278 0.000 2.593 75 S HA 0.347 4.930 4.470 0.188 0.000 0.217 75 S C 0.581 175.179 174.600 -0.004 0.000 0.966 75 S CA -0.069 58.283 58.200 0.254 0.000 0.914 75 S CB -0.854 62.436 63.200 0.149 0.000 0.776 75 S HN 1.431 nan 8.310 nan 0.000 0.523 76 S N -0.591 114.884 115.700 -0.376 0.000 2.633 76 S HA 0.378 4.960 4.470 0.188 0.000 0.271 76 S C -3.012 170.943 174.600 -1.074 0.000 1.112 76 S CA -0.856 56.639 58.200 -1.175 0.000 0.828 76 S CB 0.838 63.700 63.200 -0.564 0.000 1.086 76 S HN -0.020 nan 8.310 nan 0.000 0.461 77 P HA 0.008 nan 4.420 nan 0.000 0.221 77 P C 0.846 177.965 177.300 -0.301 0.000 1.150 77 P CA 1.275 63.970 63.100 -0.676 0.000 0.800 77 P CB 0.009 31.371 31.700 -0.564 0.000 0.787 78 E N 0.759 120.774 120.200 -0.308 0.000 2.106 78 E HA -0.079 4.384 4.350 0.188 0.000 0.192 78 E C 2.317 178.848 176.600 -0.115 0.000 0.984 78 E CA 1.532 57.829 56.400 -0.172 0.000 0.806 78 E CB -1.212 28.394 29.700 -0.156 0.000 0.750 78 E HN 0.200 nan 8.360 nan 0.000 0.458 79 A N 0.531 123.275 122.820 -0.126 0.000 1.969 79 A HA -0.114 4.319 4.320 0.188 0.000 0.218 79 A C 2.102 179.681 177.584 -0.008 0.000 1.169 79 A CA 1.049 53.057 52.037 -0.048 0.000 0.635 79 A CB -0.524 18.462 19.000 -0.022 0.000 0.810 79 A HN 0.269 nan 8.150 nan 0.000 0.445 80 L N 0.340 121.570 121.223 0.012 0.000 2.017 80 L HA -0.149 4.304 4.340 0.188 0.000 0.208 80 L C 2.181 179.093 176.870 0.069 0.000 1.073 80 L CA 2.419 57.314 54.840 0.091 0.000 0.745 80 L CB -0.755 41.426 42.059 0.203 0.000 0.894 80 L HN 0.514 nan 8.230 nan 0.000 0.432 81 E N -0.667 119.560 120.200 0.045 0.000 2.085 81 E HA -0.288 4.175 4.350 0.188 0.000 0.194 81 E C 2.340 178.921 176.600 -0.032 0.000 0.994 81 E CA 1.311 57.726 56.400 0.025 0.000 0.801 81 E CB -0.176 29.506 29.700 -0.031 0.000 0.743 81 E HN 0.430 nan 8.360 nan 0.000 0.453 82 R N 0.587 121.063 120.500 -0.039 0.000 2.080 82 R HA -0.107 4.346 4.340 0.188 0.000 0.236 82 R C 2.411 178.671 176.300 -0.067 0.000 1.137 82 R CA 1.376 57.449 56.100 -0.046 0.000 0.943 82 R CB 0.092 30.373 30.300 -0.031 0.000 0.846 82 R HN -0.024 nan 8.270 nan 0.000 0.431 83 R N -0.127 120.331 120.500 -0.069 0.000 2.081 83 R HA -0.046 4.407 4.340 0.188 0.000 0.235 83 R C 2.118 178.263 176.300 -0.258 0.000 1.131 83 R CA 1.551 57.589 56.100 -0.104 0.000 0.960 83 R CB -0.976 29.292 30.300 -0.054 0.000 0.856 83 R HN 0.315 nan 8.270 nan 0.000 0.436 84 A N 1.447 124.031 122.820 -0.393 0.000 1.930 84 A HA -0.128 4.305 4.320 0.188 0.000 0.217 84 A C 2.182 179.434 177.584 -0.554 0.000 1.175 84 A CA 1.215 52.712 52.037 -0.900 0.000 0.627 84 A CB -0.285 18.014 19.000 -1.168 0.000 0.815 84 A HN 0.041 nan 8.150 nan 0.000 0.443 85 K N 0.160 120.400 120.400 -0.266 0.000 2.097 85 K HA -0.088 4.345 4.320 0.188 0.000 0.205 85 K C 2.339 178.868 176.600 -0.119 0.000 1.050 85 K CA 1.513 57.714 56.287 -0.143 0.000 0.938 85 K CB -0.408 32.045 32.500 -0.078 0.000 0.718 85 K HN 0.435 nan 8.250 nan 0.000 0.442 86 S N 0.691 116.327 115.700 -0.107 0.000 2.356 86 S HA -0.074 4.509 4.470 0.188 0.000 0.223 86 S C 2.155 176.697 174.600 -0.097 0.000 1.032 86 S CA 1.006 59.200 58.200 -0.010 0.000 1.005 86 S CB -0.125 63.122 63.200 0.078 0.000 0.867 86 S HN 0.302 nan 8.310 nan 0.000 0.449 87 L N 0.632 121.651 121.223 -0.340 0.000 2.017 87 L HA -0.087 4.366 4.340 0.188 0.000 0.208 87 L C 2.870 179.560 176.870 -0.301 0.000 1.073 87 L CA 1.692 56.170 54.840 -0.604 0.000 0.745 87 L CB -1.112 40.612 42.059 -0.558 0.000 0.894 87 L HN 0.317 nan 8.230 nan 0.000 0.432 88 T N -0.978 113.478 114.554 -0.164 0.000 2.708 88 T HA -0.191 4.272 4.350 0.188 0.000 0.266 88 T C 1.435 176.110 174.700 -0.042 0.000 1.037 88 T CA 1.594 63.664 62.100 -0.050 0.000 1.146 88 T CB -0.291 68.571 68.868 -0.010 0.000 0.865 88 T HN 0.281 nan 8.240 nan 0.000 0.435 89 D N 0.829 121.203 120.400 -0.042 0.000 2.218 89 D HA -0.014 4.739 4.640 0.188 0.000 0.204 89 D C 1.999 178.306 176.300 0.011 0.000 0.976 89 D CA 0.802 54.797 54.000 -0.008 0.000 0.853 89 D CB -0.527 40.274 40.800 0.002 0.000 0.939 89 D HN 0.488 nan 8.370 nan 0.000 0.481 90 G N -0.152 108.650 108.800 0.004 0.000 3.262 90 G HA2 -0.091 3.982 3.960 0.188 0.000 0.228 90 G HA3 -0.091 3.982 3.960 0.188 0.000 0.228 90 G C 0.309 175.211 174.900 0.003 0.000 1.197 90 G CA -0.236 44.900 45.100 0.060 0.000 0.819 90 G HN 0.058 nan 8.290 nan 0.000 0.531 91 N N -1.182 117.508 118.700 -0.017 0.000 2.741 91 N HA -0.154 4.699 4.740 0.188 0.000 0.251 91 N C 0.040 175.534 175.510 -0.028 0.000 1.112 91 N CA 0.785 53.828 53.050 -0.012 0.000 0.750 91 N CB -1.472 37.017 38.487 0.004 0.000 1.119 91 N HN 0.224 nan 8.380 nan 0.000 0.561 92 V N 1.132 121.003 119.914 -0.072 0.000 2.406 92 V HA 0.126 4.359 4.120 0.188 0.000 0.272 92 V C 0.679 176.753 176.094 -0.034 0.000 1.043 92 V CA -0.642 61.613 62.300 -0.075 0.000 0.915 92 V CB 1.507 33.217 31.823 -0.188 0.000 0.988 92 V HN 0.098 nan 8.190 nan 0.000 0.466 93 D N 3.985 124.372 120.400 -0.022 0.000 2.417 93 D HA 0.471 5.224 4.640 0.188 0.000 0.250 93 D C 0.327 176.578 176.300 -0.082 0.000 1.166 93 D CA 0.754 54.738 54.000 -0.026 0.000 0.881 93 D CB 1.012 41.794 40.800 -0.030 0.000 1.164 93 D HN 0.748 nan 8.370 nan 0.000 0.467 94 G N 1.306 110.038 108.800 -0.113 0.000 2.660 94 G HA2 0.636 4.709 3.960 0.188 0.000 0.294 94 G HA3 0.636 4.709 3.960 0.188 0.000 0.294 94 G C -1.146 173.528 174.900 -0.376 0.000 1.369 94 G CA -0.756 44.051 45.100 -0.489 0.000 0.912 94 G HN 0.531 nan 8.290 nan 0.000 0.479 95 T N -2.082 112.125 114.554 -0.579 0.000 2.912 95 T HA 0.588 5.051 4.350 0.188 0.000 0.299 95 T C -1.251 173.300 174.700 -0.249 0.000 1.052 95 T CA -0.717 61.245 62.100 -0.228 0.000 0.996 95 T CB 1.601 70.398 68.868 -0.118 0.000 1.070 95 T HN 0.485 nan 8.240 nan 0.000 0.465 96 W N 2.252 123.597 121.300 0.076 0.000 2.376 96 W HA 0.622 5.321 4.660 0.064 0.000 0.322 96 W C 0.716 177.270 176.519 0.058 0.000 1.160 96 W CA 0.040 57.461 57.345 0.127 0.000 1.218 96 W CB 1.635 31.192 29.460 0.162 0.000 1.205 96 W HN 1.083 nan 8.180 nan 0.000 0.559 97 S N 0.753 116.640 115.700 0.312 0.000 2.656 97 S HA 0.605 5.188 4.470 0.188 0.000 0.273 97 S C -1.104 173.611 174.600 0.193 0.000 1.168 97 S CA -1.121 57.192 58.200 0.188 0.000 0.817 97 S CB 2.227 65.480 63.200 0.088 0.000 1.146 97 S HN 0.559 nan 8.310 nan 0.000 0.475 98 E N 0.559 120.846 120.200 0.145 0.000 3.079 98 E HA 0.209 4.672 4.350 0.188 0.000 0.329 98 E C -1.502 175.173 176.600 0.125 0.000 1.166 98 E CA -0.114 56.370 56.400 0.139 0.000 0.876 98 E CB 0.179 29.956 29.700 0.129 0.000 1.479 98 E HN 0.732 nan 8.360 nan 0.000 0.384 99 D N 0.847 121.327 120.400 0.133 0.000 2.556 99 D HA 0.061 4.814 4.640 0.188 0.000 0.237 99 D C -0.111 176.307 176.300 0.196 0.000 1.296 99 D CA -0.222 53.862 54.000 0.141 0.000 0.807 99 D CB 0.448 41.317 40.800 0.115 0.000 1.084 99 D HN 0.046 nan 8.370 nan 0.000 0.510 100 Q N 0.624 120.572 119.800 0.247 0.000 2.282 100 Q HA 0.302 4.755 4.340 0.188 0.000 0.260 100 Q C -0.561 175.682 176.000 0.406 0.000 0.964 100 Q CA -0.935 55.105 55.803 0.395 0.000 0.880 100 Q CB 1.795 30.852 28.738 0.532 0.000 1.286 100 Q HN 0.255 nan 8.270 nan 0.000 0.445 101 F N 1.431 121.491 119.950 0.183 0.000 2.607 101 F HA 0.242 4.881 4.527 0.187 0.000 0.374 101 F C 1.402 177.364 175.800 0.270 0.000 1.104 101 F CA 1.632 59.616 58.000 -0.027 0.000 1.296 101 F CB 0.356 38.979 39.000 -0.628 0.000 1.085 101 F HN 0.827 nan 8.300 nan 0.000 0.584 102 G N 3.487 111.824 108.800 -0.771 0.000 2.189 102 G HA2 -0.329 3.744 3.960 0.188 0.000 0.267 102 G HA3 -0.329 3.744 3.960 0.188 0.000 0.267 102 G C -0.405 174.119 174.900 -0.627 0.000 0.975 102 G CA 0.580 45.198 45.100 -0.804 0.000 0.644 102 G HN 0.833 nan 8.290 nan 0.000 0.537 103 Y N -1.135 119.065 120.300 -0.166 0.000 2.638 103 Y HA 0.632 5.296 4.550 0.190 0.000 0.339 103 Y C 1.015 176.873 175.900 -0.070 0.000 1.084 103 Y CA -0.144 57.864 58.100 -0.152 0.000 1.068 103 Y CB 1.320 39.704 38.460 -0.127 0.000 1.294 103 Y HN 0.263 nan 8.280 nan 0.000 0.480 104 G N -0.302 108.574 108.800 0.126 0.000 3.019 104 G HA2 0.487 4.560 3.960 0.188 0.000 0.152 104 G HA3 0.487 4.560 3.960 0.188 0.000 0.152 104 G C -0.707 174.285 174.900 0.153 0.000 1.320 104 G CA -0.568 44.594 45.100 0.104 0.000 1.013 104 G HN 0.634 nan 8.290 nan 0.000 0.593 105 K N -0.003 120.500 120.400 0.172 0.000 2.491 105 K HA 0.500 4.933 4.320 0.188 0.000 0.279 105 K C -0.048 176.761 176.600 0.348 0.000 1.026 105 K CA 0.534 56.978 56.287 0.262 0.000 1.070 105 K CB -0.720 31.918 32.500 0.229 0.000 0.887 105 K HN 0.608 nan 8.250 nan 0.000 0.481 106 T N 1.676 116.445 114.554 0.358 0.000 2.893 106 T HA 0.555 5.018 4.350 0.188 0.000 0.293 106 T C -1.364 173.410 174.700 0.124 0.000 1.027 106 T CA -0.461 61.773 62.100 0.223 0.000 0.988 106 T CB 0.793 69.697 68.868 0.059 0.000 1.043 106 T HN 0.495 nan 8.240 nan 0.000 0.461 107 F N 2.822 122.571 119.950 -0.335 0.000 2.385 107 F HA 0.477 5.074 4.527 0.117 0.000 0.360 107 F C 0.104 175.717 175.800 -0.311 0.000 1.122 107 F CA -0.929 56.624 58.000 -0.745 0.000 1.090 107 F CB 0.688 38.994 39.000 -1.157 0.000 1.150 107 F HN 0.503 nan 8.300 nan 0.000 0.472 108 E N 6.607 126.361 120.200 -0.743 0.000 2.179 108 E HA 0.415 4.878 4.350 0.188 0.000 0.275 108 E C -1.452 174.788 176.600 -0.599 0.000 0.945 108 E CA -0.661 55.434 56.400 -0.509 0.000 0.792 108 E CB 2.045 31.538 29.700 -0.346 0.000 1.125 108 E HN 0.669 nan 8.360 nan 0.000 0.397 109 Y N -0.946 119.039 120.300 -0.524 0.000 2.744 109 Y HA 0.405 5.061 4.550 0.178 0.000 0.330 109 Y C -1.412 174.352 175.900 -0.226 0.000 1.263 109 Y CA -1.336 56.516 58.100 -0.414 0.000 1.065 109 Y CB 1.094 39.303 38.460 -0.418 0.000 1.306 109 Y HN 0.189 nan 8.280 nan 0.000 0.459 110 Q N 1.770 121.468 119.800 -0.170 0.000 2.309 110 Q HA 0.431 4.884 4.340 0.188 0.000 0.264 110 Q C -0.463 175.481 176.000 -0.094 0.000 1.008 110 Q CA -0.698 54.993 55.803 -0.187 0.000 0.853 110 Q CB 2.251 30.939 28.738 -0.084 0.000 1.314 110 Q HN 0.907 nan 8.270 nan 0.000 0.448 111 S N 0.952 116.599 115.700 -0.088 0.000 2.608 111 S HA 0.237 4.820 4.470 0.188 0.000 0.261 111 S C -1.780 172.865 174.600 0.074 0.000 1.314 111 S CA -0.872 57.353 58.200 0.041 0.000 0.992 111 S CB 0.526 63.825 63.200 0.165 0.000 0.935 111 S HN 0.305 nan 8.310 nan 0.000 0.564 112 P HA 0.003 nan 4.420 nan 0.000 0.221 112 P C 0.284 177.597 177.300 0.022 0.000 1.145 112 P CA 1.183 64.315 63.100 0.053 0.000 0.795 112 P CB -0.016 31.721 31.700 0.062 0.000 0.775 113 D N -2.544 117.898 120.400 0.070 0.000 2.369 113 D HA 0.213 4.966 4.640 0.188 0.000 0.211 113 D C 1.254 177.490 176.300 -0.106 0.000 1.077 113 D CA 0.494 54.497 54.000 0.005 0.000 0.842 113 D CB -0.241 40.641 40.800 0.136 0.000 0.947 113 D HN 0.028 nan 8.370 nan 0.000 0.509 114 G N 0.280 109.034 108.800 -0.077 0.000 2.144 114 G HA2 -0.237 3.836 3.960 0.188 0.000 0.218 114 G HA3 -0.237 3.836 3.960 0.188 0.000 0.218 114 G C -0.170 174.622 174.900 -0.180 0.000 0.988 114 G CA -0.282 44.744 45.100 -0.123 0.000 0.659 114 G HN 0.448 nan 8.290 nan 0.000 0.522 115 H N 0.909 119.945 119.070 -0.057 0.000 2.652 115 H HA 0.452 5.120 4.556 0.186 0.000 0.349 115 H C 0.434 175.669 175.328 -0.154 0.000 1.099 115 H CA -0.212 55.785 56.048 -0.084 0.000 1.417 115 H CB 0.509 30.226 29.762 -0.075 0.000 1.457 115 H HN 0.129 nan 8.280 nan 0.000 0.568 116 N N 3.401 122.081 118.700 -0.033 0.000 2.401 116 N HA 0.140 4.993 4.740 0.188 0.000 0.255 116 N C -0.680 174.728 175.510 -0.170 0.000 1.110 116 N CA -0.021 52.959 53.050 -0.118 0.000 0.949 116 N CB 0.556 39.016 38.487 -0.045 0.000 1.110 116 N HN 0.403 nan 8.380 nan 0.000 0.490 117 L N 1.574 122.550 121.223 -0.411 0.000 2.319 117 L HA 0.522 4.975 4.340 0.188 0.000 0.267 117 L C 0.144 176.761 176.870 -0.421 0.000 1.011 117 L CA -0.797 53.761 54.840 -0.469 0.000 0.818 117 L CB 1.745 43.315 42.059 -0.816 0.000 1.316 117 L HN 0.250 nan 8.230 nan 0.000 0.432 118 Q N 2.091 121.796 119.800 -0.158 0.000 2.418 118 Q HA 0.687 5.140 4.340 0.188 0.000 0.282 118 Q C -1.669 174.371 176.000 0.066 0.000 1.044 118 Q CA -0.785 54.988 55.803 -0.051 0.000 0.813 118 Q CB 3.442 32.121 28.738 -0.098 0.000 1.428 118 Q HN 0.431 nan 8.270 nan 0.000 0.402 119 L N 2.738 124.031 121.223 0.115 0.000 2.386 119 L HA 0.743 5.196 4.340 0.188 0.000 0.271 119 L C -1.090 175.848 176.870 0.114 0.000 0.993 119 L CA -0.983 53.937 54.840 0.134 0.000 0.819 119 L CB 1.533 43.697 42.059 0.175 0.000 1.294 119 L HN 0.554 nan 8.230 nan 0.000 0.414 120 L N -0.728 120.566 121.223 0.118 0.000 2.671 120 L HA 0.547 5.000 4.340 0.188 0.000 0.259 120 L C -0.424 176.582 176.870 0.225 0.000 1.021 120 L CA -0.544 54.390 54.840 0.158 0.000 0.871 120 L CB 1.692 43.776 42.059 0.042 0.000 1.472 120 L HN 0.799 nan 8.230 nan 0.000 0.410 121 W N 0.066 121.403 121.300 0.061 0.000 3.638 121 W HA 0.372 5.141 4.660 0.183 0.000 0.226 121 W C -0.473 176.041 176.519 -0.007 0.000 1.065 121 W CA 0.249 57.614 57.345 0.032 0.000 1.751 121 W CB 0.648 30.138 29.460 0.051 0.000 0.873 121 W HN 0.720 nan 8.180 nan 0.000 0.786 122 E N 2.359 122.482 120.200 -0.129 0.000 2.238 122 E HA 0.317 4.780 4.350 0.188 0.000 0.264 122 E C -0.377 176.047 176.600 -0.293 0.000 1.136 122 E CA 0.059 56.307 56.400 -0.254 0.000 0.929 122 E CB 0.604 30.303 29.700 -0.003 0.000 1.010 122 E HN 0.117 nan 8.360 nan 0.000 0.440 123 A N 4.157 126.647 122.820 -0.551 0.000 2.381 123 A HA 0.222 4.655 4.320 0.188 0.000 0.299 123 A C -0.405 176.816 177.584 -0.605 0.000 1.049 123 A CA -0.743 50.840 52.037 -0.757 0.000 0.715 123 A CB 1.132 19.348 19.000 -1.306 0.000 1.222 123 A HN 0.635 nan 8.150 nan 0.000 0.428 124 E N 2.041 121.911 120.200 -0.550 0.000 2.384 124 E HA 0.140 4.603 4.350 0.188 0.000 0.266 124 E C -0.481 176.035 176.600 -0.141 0.000 1.012 124 E CA -0.348 55.864 56.400 -0.313 0.000 0.901 124 E CB 0.510 30.016 29.700 -0.324 0.000 0.967 124 E HN 0.339 nan 8.360 nan 0.000 0.435 125 K N 4.262 124.626 120.400 -0.059 0.000 2.310 125 K HA 0.048 4.481 4.320 0.188 0.000 0.290 125 K C -0.608 176.002 176.600 0.017 0.000 1.077 125 K CA -0.276 56.034 56.287 0.038 0.000 0.922 125 K CB 0.220 32.723 32.500 0.005 0.000 1.057 125 K HN 0.451 nan 8.250 nan 0.000 0.479 126 Y N 2.481 122.755 120.300 -0.042 0.000 2.620 126 Y HA 0.043 4.705 4.550 0.187 0.000 0.330 126 Y C -0.268 175.610 175.900 -0.036 0.000 1.186 126 Y CA 0.133 58.208 58.100 -0.043 0.000 1.467 126 Y CB 0.600 39.047 38.460 -0.022 0.000 1.262 126 Y HN 0.232 nan 8.280 nan 0.000 0.550 127 V N 7.271 126.702 119.914 -0.805 0.000 2.407 127 V HA 0.589 4.822 4.120 0.188 0.000 0.291 127 V C 0.100 175.664 176.094 -0.882 0.000 1.018 127 V CA -0.796 61.157 62.300 -0.578 0.000 0.842 127 V CB 0.882 32.520 31.823 -0.308 0.000 0.996 127 V HN 1.021 nan 8.190 nan 0.000 0.426 128 A N 7.329 129.826 122.820 -0.538 0.000 2.346 128 A HA 0.721 5.154 4.320 0.188 0.000 0.252 128 A C -2.406 175.078 177.584 -0.167 0.000 1.089 128 A CA -1.167 50.706 52.037 -0.274 0.000 0.797 128 A CB -0.121 18.877 19.000 -0.005 0.000 1.047 128 A HN 0.652 nan 8.150 nan 0.000 0.494 129 P HA 0.135 nan 4.420 nan 0.000 0.269 129 P C -1.950 175.329 177.300 -0.035 0.000 1.215 129 P CA -0.937 62.136 63.100 -0.045 0.000 0.780 129 P CB 0.062 31.759 31.700 -0.004 0.000 0.898 130 P HA -0.257 nan 4.420 nan 0.000 0.217 130 P C 0.887 178.185 177.300 -0.003 0.000 1.162 130 P CA 1.793 64.883 63.100 -0.017 0.000 0.901 130 P CB -0.201 31.491 31.700 -0.013 0.000 0.793 131 E N -1.361 118.843 120.200 0.005 0.000 2.409 131 E HA -0.091 4.371 4.350 0.188 0.000 0.198 131 E C 1.112 177.728 176.600 0.026 0.000 1.024 131 E CA 0.794 57.203 56.400 0.016 0.000 0.861 131 E CB -0.867 28.846 29.700 0.021 0.000 0.788 131 E HN 0.236 nan 8.360 nan 0.000 0.521 132 L N 0.229 121.466 121.223 0.022 0.000 2.693 132 L HA 0.202 4.655 4.340 0.188 0.000 0.235 132 L C 0.252 177.140 176.870 0.031 0.000 1.127 132 L CA 0.092 54.953 54.840 0.034 0.000 0.914 132 L CB 0.006 42.072 42.059 0.011 0.000 1.193 132 L HN -0.096 nan 8.230 nan 0.000 0.502 133 R N -0.426 120.085 120.500 0.019 0.000 2.543 133 R HA 0.279 4.732 4.340 0.188 0.000 0.277 133 R C 0.512 176.836 176.300 0.040 0.000 1.074 133 R CA -0.047 56.068 56.100 0.025 0.000 1.076 133 R CB 0.876 31.178 30.300 0.005 0.000 0.993 133 R HN 0.026 nan 8.270 nan 0.000 0.459 134 S N 0.763 116.497 115.700 0.057 0.000 2.610 134 S HA 0.113 4.696 4.470 0.188 0.000 0.273 134 S C 0.833 175.461 174.600 0.046 0.000 1.274 134 S CA -0.596 57.641 58.200 0.061 0.000 1.023 134 S CB 0.977 64.233 63.200 0.093 0.000 0.962 134 S HN 0.554 nan 8.310 nan 0.000 0.523 135 K N 2.149 122.573 120.400 0.041 0.000 2.366 135 K HA 0.167 4.600 4.320 0.188 0.000 0.198 135 K C -0.004 176.619 176.600 0.038 0.000 1.044 135 K CA 0.650 56.956 56.287 0.033 0.000 0.973 135 K CB -0.123 32.393 32.500 0.027 0.000 0.767 135 K HN 0.596 nan 8.250 nan 0.000 0.475 136 I N 2.513 123.114 120.570 0.052 0.000 2.363 136 I HA -0.039 4.244 4.170 0.188 0.000 0.292 136 I C 1.292 177.442 176.117 0.056 0.000 1.075 136 I CA -0.149 61.186 61.300 0.058 0.000 1.333 136 I CB 0.776 38.825 38.000 0.081 0.000 1.415 136 I HN 0.074 nan 8.210 nan 0.000 0.502 137 L N 4.476 125.723 121.223 0.041 0.000 2.187 137 L HA -0.170 4.283 4.340 0.188 0.000 0.213 137 L C 2.363 179.253 176.870 0.033 0.000 1.100 137 L CA 1.486 56.346 54.840 0.032 0.000 0.765 137 L CB -0.868 41.204 42.059 0.022 0.000 0.904 137 L HN 0.762 nan 8.230 nan 0.000 0.437 138 T N -3.147 111.430 114.554 0.038 0.000 3.129 138 T HA -0.050 4.413 4.350 0.188 0.000 0.251 138 T C 1.011 175.740 174.700 0.047 0.000 1.117 138 T CA -0.149 61.970 62.100 0.031 0.000 1.034 138 T CB -0.096 68.786 68.868 0.023 0.000 0.968 138 T HN 0.187 nan 8.240 nan 0.000 0.526 139 R N 1.782 122.330 120.500 0.080 0.000 2.215 139 R HA 0.343 4.796 4.340 0.188 0.000 0.336 139 R C -2.261 174.116 176.300 0.128 0.000 0.996 139 R CA -2.078 54.100 56.100 0.129 0.000 0.847 139 R CB 1.079 31.493 30.300 0.189 0.000 1.127 139 R HN -0.015 nan 8.270 nan 0.000 0.465 140 P HA -0.057 nan 4.420 nan 0.000 0.215 140 P C -0.484 176.908 177.300 0.153 0.000 1.157 140 P CA 1.013 64.195 63.100 0.136 0.000 0.863 140 P CB 0.398 32.212 31.700 0.190 0.000 0.787 141 S N -1.125 114.701 115.700 0.210 0.000 2.536 141 S HA 0.332 4.915 4.470 0.188 0.000 0.298 141 S C -0.297 174.445 174.600 0.236 0.000 1.083 141 S CA -0.880 57.426 58.200 0.177 0.000 0.995 141 S CB 1.548 64.787 63.200 0.065 0.000 1.058 141 S HN -0.104 nan 8.310 nan 0.000 0.488 142 K N 1.502 121.997 120.400 0.158 0.000 2.319 142 K HA 0.095 4.528 4.320 0.188 0.000 0.265 142 K C 0.212 176.780 176.600 -0.052 0.000 1.000 142 K CA -0.145 56.183 56.287 0.068 0.000 0.943 142 K CB 0.424 32.956 32.500 0.055 0.000 0.950 142 K HN 0.434 nan 8.250 nan 0.000 0.485 143 K N 3.425 123.586 120.400 -0.398 0.000 2.416 143 K HA 0.075 4.508 4.320 0.188 0.000 0.283 143 K C -2.309 174.060 176.600 -0.385 0.000 1.037 143 K CA -1.316 54.428 56.287 -0.906 0.000 0.995 143 K CB 0.335 32.312 32.500 -0.871 0.000 0.938 143 K HN 0.182 nan 8.250 nan 0.000 0.475 144 P HA -0.051 nan 4.420 nan 0.000 0.269 144 P C -0.334 176.851 177.300 -0.192 0.000 1.217 144 P CA 0.045 62.993 63.100 -0.253 0.000 0.783 144 P CB 0.457 31.925 31.700 -0.387 0.000 0.898 145 L N 0.324 121.463 121.223 -0.140 0.000 2.848 145 L HA 0.257 4.710 4.340 0.188 0.000 0.240 145 L C 0.595 177.395 176.870 -0.117 0.000 1.232 145 L CA 0.083 54.855 54.840 -0.114 0.000 1.031 145 L CB -0.297 41.715 42.059 -0.077 0.000 1.338 145 L HN 0.358 nan 8.230 nan 0.000 0.509 146 Q N 0.589 120.304 119.800 -0.143 0.000 2.330 146 Q HA 0.600 5.053 4.340 0.188 0.000 0.269 146 Q C 0.430 176.340 176.000 -0.149 0.000 1.022 146 Q CA 0.354 56.071 55.803 -0.143 0.000 0.796 146 Q CB 1.912 30.558 28.738 -0.153 0.000 1.271 146 Q HN 0.293 nan 8.270 nan 0.000 0.450 147 G N 3.473 112.183 108.800 -0.149 0.000 2.574 147 G HA2 -0.235 3.838 3.960 0.188 0.000 0.282 147 G HA3 -0.235 3.838 3.960 0.188 0.000 0.282 147 G C -0.563 174.234 174.900 -0.171 0.000 1.257 147 G CA -0.009 45.000 45.100 -0.152 0.000 0.956 147 G HN 0.687 nan 8.290 nan 0.000 0.560 148 I N 2.247 122.715 120.570 -0.171 0.000 2.460 148 I HA 0.322 4.605 4.170 0.188 0.000 0.277 148 I C -2.243 173.880 176.117 0.011 0.000 1.057 148 I CA -2.217 58.955 61.300 -0.213 0.000 1.179 148 I CB 0.661 38.464 38.000 -0.328 0.000 1.329 148 I HN 0.074 nan 8.210 nan 0.000 0.478 149 P HA 0.016 nan 4.420 nan 0.000 0.262 149 P C 0.115 177.670 177.300 0.425 0.000 1.199 149 P CA 0.063 63.269 63.100 0.176 0.000 0.763 149 P CB 0.493 32.252 31.700 0.098 0.000 0.790 150 V N 1.872 121.953 119.914 0.278 0.000 2.732 150 V HA 0.239 4.472 4.120 0.188 0.000 0.297 150 V C 1.194 177.380 176.094 0.152 0.000 1.060 150 V CA -0.060 62.333 62.300 0.154 0.000 1.038 150 V CB 1.174 32.976 31.823 -0.035 0.000 1.003 150 V HN 0.409 nan 8.190 nan 0.000 0.481 151 K N 2.437 122.869 120.400 0.053 0.000 2.098 151 K HA 0.161 4.594 4.320 0.188 0.000 0.203 151 K C 0.686 177.214 176.600 -0.119 0.000 1.051 151 K CA 1.352 57.443 56.287 -0.326 0.000 0.957 151 K CB 0.107 32.553 32.500 -0.089 0.000 0.738 151 K HN 0.930 nan 8.250 nan 0.000 0.447 152 R N -0.782 119.791 120.500 0.123 0.000 2.764 152 R HA 0.323 4.776 4.340 0.188 0.000 0.276 152 R C -1.148 175.301 176.300 0.248 0.000 1.021 152 R CA -0.860 55.323 56.100 0.138 0.000 0.870 152 R CB 0.452 30.753 30.300 0.003 0.000 1.293 152 R HN -0.050 nan 8.270 nan 0.000 0.469 153 I N 0.630 121.278 120.570 0.130 0.000 2.779 153 I HA 0.040 4.323 4.170 0.188 0.000 0.285 153 I C -0.258 175.751 176.117 -0.181 0.000 1.134 153 I CA 0.559 61.758 61.300 -0.168 0.000 1.398 153 I CB 1.260 39.139 38.000 -0.201 0.000 1.404 153 I HN 0.910 nan 8.210 nan 0.000 0.587 154 D N 3.226 123.441 120.400 -0.308 0.000 3.084 154 D HA 0.122 4.875 4.640 0.188 0.000 0.294 154 D C -0.303 175.878 176.300 -0.200 0.000 1.165 154 D CA 0.410 54.260 54.000 -0.250 0.000 1.008 154 D CB 0.332 40.977 40.800 -0.258 0.000 1.266 154 D HN 0.678 nan 8.370 nan 0.000 0.449 155 H N -1.534 117.376 119.070 -0.267 0.000 2.933 155 H HA 0.492 5.160 4.556 0.188 0.000 0.310 155 H C -1.838 173.410 175.328 -0.133 0.000 1.351 155 H CA -1.032 54.900 56.048 -0.193 0.000 1.137 155 H CB 0.822 30.442 29.762 -0.237 0.000 1.853 155 H HN 0.143 nan 8.280 nan 0.000 0.539 156 L N 1.679 122.924 121.223 0.037 0.000 2.386 156 L HA 0.461 4.914 4.340 0.188 0.000 0.271 156 L C -1.201 175.622 176.870 -0.078 0.000 0.993 156 L CA -0.455 54.330 54.840 -0.092 0.000 0.819 156 L CB 1.858 43.839 42.059 -0.130 0.000 1.294 156 L HN 0.771 nan 8.230 nan 0.000 0.414 157 N N 5.249 123.783 118.700 -0.276 0.000 2.483 157 N HA 0.467 5.320 4.740 0.188 0.000 0.267 157 N C -1.283 174.037 175.510 -0.318 0.000 0.998 157 N CA -0.301 52.525 53.050 -0.373 0.000 0.918 157 N CB 1.084 39.131 38.487 -0.734 0.000 1.215 157 N HN 0.699 nan 8.380 nan 0.000 0.500 161 S N 1.170 116.919 115.700 0.082 0.000 2.527 161 S HA 0.216 4.798 4.470 0.188 0.000 0.222 161 S C 0.158 174.782 174.600 0.040 0.000 0.985 161 S CA 0.706 58.946 58.200 0.067 0.000 0.921 161 S CB -0.125 63.131 63.200 0.095 0.000 0.772 161 S HN 0.643 nan 8.310 nan 0.000 0.529 162 D N 0.452 120.872 120.400 0.033 0.000 2.323 162 D HA 0.295 5.048 4.640 0.188 0.000 0.242 162 D C 0.698 176.999 176.300 0.003 0.000 1.347 162 D CA -0.354 53.656 54.000 0.017 0.000 0.988 162 D CB 1.526 42.335 40.800 0.016 0.000 1.314 162 D HN -0.048 nan 8.370 nan 0.000 0.564 163 V N 2.488 122.388 119.914 -0.024 0.000 2.295 163 V HA -0.205 4.028 4.120 0.188 0.000 0.246 163 V C 2.369 178.433 176.094 -0.050 0.000 1.049 163 V CA 2.178 64.437 62.300 -0.067 0.000 1.024 163 V CB -0.513 31.248 31.823 -0.104 0.000 0.648 163 V HN 0.559 nan 8.190 nan 0.000 0.447 164 T N 0.485 115.025 114.554 -0.024 0.000 2.720 164 T HA -0.191 4.272 4.350 0.188 0.000 0.268 164 T C 2.061 176.766 174.700 0.009 0.000 1.037 164 T CA 1.634 63.729 62.100 -0.008 0.000 1.144 164 T CB -0.463 68.406 68.868 0.003 0.000 0.864 164 T HN 0.580 nan 8.240 nan 0.000 0.444 165 A N 0.873 123.703 122.820 0.016 0.000 1.902 165 A HA -0.055 4.378 4.320 0.188 0.000 0.217 165 A C 2.589 180.209 177.584 0.059 0.000 1.181 165 A CA 1.401 53.457 52.037 0.032 0.000 0.623 165 A CB -0.952 18.065 19.000 0.029 0.000 0.818 165 A HN 0.371 nan 8.150 nan 0.000 0.443 166 V N 0.155 120.104 119.914 0.058 0.000 2.379 166 V HA -0.226 4.007 4.120 0.188 0.000 0.245 166 V C 2.523 178.714 176.094 0.162 0.000 1.044 166 V CA 2.227 64.595 62.300 0.113 0.000 1.036 166 V CB -0.604 31.244 31.823 0.042 0.000 0.664 166 V HN 0.674 nan 8.190 nan 0.000 0.453 167 K N 0.043 120.467 120.400 0.040 0.000 2.032 167 K HA -0.260 4.173 4.320 0.188 0.000 0.209 167 K C 1.870 178.526 176.600 0.093 0.000 1.048 167 K CA 2.108 58.410 56.287 0.026 0.000 0.927 167 K CB -0.296 32.185 32.500 -0.031 0.000 0.712 167 K HN 0.415 nan 8.250 nan 0.000 0.441 168 D N 0.087 120.525 120.400 0.063 0.000 2.123 168 D HA -0.154 4.598 4.640 0.188 0.000 0.196 168 D C 1.944 178.270 176.300 0.043 0.000 0.992 168 D CA 1.186 55.211 54.000 0.041 0.000 0.833 168 D CB -0.340 40.472 40.800 0.020 0.000 0.954 168 D HN 0.204 nan 8.370 nan 0.000 0.455 169 S N -0.743 115.012 115.700 0.091 0.000 2.356 169 S HA -0.148 4.435 4.470 0.188 0.000 0.223 169 S C 1.945 176.564 174.600 0.033 0.000 1.032 169 S CA 0.783 59.038 58.200 0.091 0.000 1.005 169 S CB -0.418 62.841 63.200 0.097 0.000 0.867 169 S HN 0.118 nan 8.310 nan 0.000 0.449 170 F N 1.910 121.843 119.950 -0.029 0.000 2.134 170 F HA 0.015 4.660 4.527 0.196 0.000 0.299 170 F C 2.589 178.413 175.800 0.042 0.000 1.097 170 F CA 1.554 59.496 58.000 -0.098 0.000 1.264 170 F CB -0.395 38.390 39.000 -0.359 0.000 1.001 170 F HN 0.321 nan 8.300 nan 0.000 0.479 171 E N -0.248 120.076 120.200 0.206 0.000 2.028 171 E HA -0.214 4.249 4.350 0.188 0.000 0.191 171 E C 2.322 178.952 176.600 0.050 0.000 0.988 171 E CA 1.016 57.505 56.400 0.148 0.000 0.799 171 E CB -0.285 29.469 29.700 0.091 0.000 0.755 171 E HN 0.317 nan 8.360 nan 0.000 0.447 172 R N 0.315 120.785 120.500 -0.049 0.000 2.062 172 R HA -0.136 4.317 4.340 0.188 0.000 0.231 172 R C 2.180 178.334 176.300 -0.243 0.000 1.136 172 R CA 1.437 57.418 56.100 -0.197 0.000 0.948 172 R CB -0.056 30.026 30.300 -0.362 0.000 0.845 172 R HN 0.273 nan 8.270 nan 0.000 0.430 173 H N -0.296 118.755 119.070 -0.032 0.000 2.465 173 H HA 0.076 4.751 4.556 0.199 0.000 0.289 173 H C 1.801 177.101 175.328 -0.047 0.000 1.022 173 H CA 0.962 56.964 56.048 -0.077 0.000 1.340 173 H CB 0.412 30.079 29.762 -0.159 0.000 1.437 173 H HN 0.244 nan 8.280 nan 0.000 0.539 174 L N -1.084 120.217 121.223 0.129 0.000 2.638 174 L HA 0.244 4.697 4.340 0.188 0.000 0.232 174 L C 1.348 178.379 176.870 0.268 0.000 1.099 174 L CA 0.543 55.516 54.840 0.221 0.000 0.883 174 L CB 0.576 42.834 42.059 0.331 0.000 1.136 174 L HN 0.323 nan 8.230 nan 0.000 0.492 175 G N 0.367 109.286 108.800 0.198 0.000 2.143 175 G HA2 -0.295 3.778 3.960 0.188 0.000 0.249 175 G HA3 -0.295 3.778 3.960 0.188 0.000 0.249 175 G C 0.119 175.096 174.900 0.129 0.000 0.981 175 G CA -0.306 44.853 45.100 0.099 0.000 0.665 175 G HN 0.115 nan 8.290 nan 0.000 0.528 176 F N 1.064 121.054 119.950 0.067 0.000 2.490 176 F HA 0.532 5.172 4.527 0.187 0.000 0.336 176 F C 1.451 177.274 175.800 0.038 0.000 1.178 176 F CA 0.280 58.327 58.000 0.079 0.000 1.301 176 F CB 0.617 39.713 39.000 0.160 0.000 1.175 176 F HN 0.423 nan 8.300 nan 0.000 0.593 177 R N -0.290 120.317 120.500 0.180 0.000 2.711 177 R HA 0.634 5.087 4.340 0.188 0.000 0.284 177 R C -1.358 175.026 176.300 0.140 0.000 0.968 177 R CA -0.817 55.350 56.100 0.112 0.000 0.924 177 R CB 1.205 31.533 30.300 0.047 0.000 1.162 177 R HN 0.500 nan 8.270 nan 0.000 0.465 178 T N 2.085 116.710 114.554 0.118 0.000 2.733 178 T HA 0.103 4.566 4.350 0.188 0.000 0.294 178 T C 1.184 175.969 174.700 0.142 0.000 0.956 178 T CA -0.316 61.859 62.100 0.125 0.000 0.987 178 T CB 1.471 70.400 68.868 0.101 0.000 0.920 178 T HN 0.786 nan 8.240 nan 0.000 0.470 179 T N 1.073 115.723 114.554 0.159 0.000 2.937 179 T HA 0.187 4.650 4.350 0.188 0.000 0.260 179 T C 0.465 175.326 174.700 0.269 0.000 1.051 179 T CA 0.365 62.574 62.100 0.182 0.000 1.141 179 T CB 0.255 69.145 68.868 0.036 0.000 0.879 179 T HN 0.598 nan 8.240 nan 0.000 0.459 180 E N 0.233 120.625 120.200 0.320 0.000 2.413 180 E HA 0.643 5.106 4.350 0.188 0.000 0.277 180 E C -1.107 175.814 176.600 0.535 0.000 0.958 180 E CA -1.199 55.434 56.400 0.388 0.000 0.779 180 E CB 2.523 32.425 29.700 0.336 0.000 1.278 180 E HN 0.501 nan 8.360 nan 0.000 0.456 181 R N -1.001 119.824 120.500 0.542 0.000 2.716 181 R HA 0.703 5.156 4.340 0.188 0.000 0.271 181 R C -1.770 174.845 176.300 0.525 0.000 1.028 181 R CA -0.848 55.571 56.100 0.532 0.000 0.883 181 R CB 1.051 31.509 30.300 0.263 0.000 1.250 181 R HN 0.218 nan 8.270 nan 0.000 0.465 182 V N 1.564 121.740 119.914 0.436 0.000 2.588 182 V HA 0.579 4.812 4.120 0.188 0.000 0.304 182 V C -0.217 176.001 176.094 0.206 0.000 1.042 182 V CA -0.643 61.861 62.300 0.340 0.000 0.877 182 V CB 1.739 33.757 31.823 0.325 0.000 0.996 182 V HN 0.661 nan 8.190 nan 0.000 0.425 183 V N 0.490 120.509 119.914 0.175 0.000 2.864 183 V HA 0.852 5.085 4.120 0.188 0.000 0.314 183 V C -1.131 175.020 176.094 0.096 0.000 1.073 183 V CA -0.667 61.702 62.300 0.114 0.000 0.956 183 V CB 2.233 34.113 31.823 0.094 0.000 1.023 183 V HN 0.812 nan 8.190 nan 0.000 0.435 184 D N 1.556 121.998 120.400 0.071 0.000 2.469 184 D HA 0.628 5.381 4.640 0.188 0.000 0.251 184 D C 0.627 176.954 176.300 0.044 0.000 1.173 184 D CA 1.135 55.169 54.000 0.056 0.000 0.882 184 D CB 1.207 42.038 40.800 0.052 0.000 1.129 184 D HN 1.425 nan 8.370 nan 0.000 0.549 185 G N 4.699 113.522 108.800 0.039 0.000 2.574 185 G HA2 -0.336 3.737 3.960 0.188 0.000 0.301 185 G HA3 -0.336 3.737 3.960 0.188 0.000 0.301 185 G C 0.609 175.529 174.900 0.034 0.000 1.166 185 G CA 0.519 45.637 45.100 0.031 0.000 0.971 185 G HN 0.793 nan 8.290 nan 0.000 0.542 186 N N 0.389 119.107 118.700 0.030 0.000 2.235 186 N HA 0.329 5.182 4.740 0.188 0.000 0.231 186 N C -0.070 175.459 175.510 0.032 0.000 1.177 186 N CA 0.651 53.720 53.050 0.031 0.000 0.874 186 N CB 0.701 39.203 38.487 0.024 0.000 1.097 186 N HN 0.683 nan 8.380 nan 0.000 0.518 187 V N 1.173 121.109 119.914 0.035 0.000 2.394 187 V HA 0.237 4.470 4.120 0.188 0.000 0.282 187 V C 0.189 176.307 176.094 0.039 0.000 1.031 187 V CA -0.779 61.541 62.300 0.034 0.000 0.881 187 V CB 1.430 33.272 31.823 0.033 0.000 0.982 187 V HN 0.169 nan 8.190 nan 0.000 0.451 188 E N 4.840 125.058 120.200 0.030 0.000 2.223 188 E HA 0.178 4.641 4.350 0.188 0.000 0.282 188 E C 0.558 177.163 176.600 0.008 0.000 1.046 188 E CA -0.249 56.167 56.400 0.026 0.000 0.857 188 E CB 0.936 30.640 29.700 0.006 0.000 1.055 188 E HN 0.663 nan 8.360 nan 0.000 0.409 189 I N -0.661 119.922 120.570 0.023 0.000 4.018 189 I HA 0.356 4.639 4.170 0.188 0.000 0.337 189 I C 0.417 176.500 176.117 -0.056 0.000 1.327 189 I CA 0.032 61.338 61.300 0.009 0.000 1.100 189 I CB 0.204 38.241 38.000 0.061 0.000 1.025 189 I HN 0.353 nan 8.210 nan 0.000 0.396 190 G N 1.115 109.851 108.800 -0.107 0.000 2.768 190 G HA2 0.705 4.778 3.960 0.188 0.000 0.297 190 G HA3 0.705 4.778 3.960 0.188 0.000 0.297 190 G C -1.854 172.729 174.900 -0.528 0.000 1.430 190 G CA -0.009 44.848 45.100 -0.404 0.000 1.030 190 G HN 0.470 nan 8.290 nan 0.000 0.553 191 A N 1.565 123.803 122.820 -0.969 0.000 2.459 191 A HA 0.852 5.285 4.320 0.188 0.000 0.296 191 A C -1.127 175.920 177.584 -0.895 0.000 1.039 191 A CA -0.705 50.977 52.037 -0.592 0.000 0.698 191 A CB 1.402 20.223 19.000 -0.297 0.000 1.261 191 A HN 0.650 nan 8.150 nan 0.000 0.405 195 S N 1.235 116.649 115.700 -0.477 0.000 2.701 195 S HA 0.375 4.958 4.470 0.188 0.000 0.242 195 S C 0.133 174.644 174.600 -0.149 0.000 1.025 195 S CA 0.174 58.091 58.200 -0.472 0.000 1.016 195 S CB -0.601 62.143 63.200 -0.760 0.000 0.977 195 S HN 0.970 nan 8.310 nan 0.000 0.546 196 N N 0.852 119.500 118.700 -0.087 0.000 3.479 196 N HA 0.400 5.252 4.740 0.188 0.000 0.336 196 N C 0.348 175.866 175.510 0.014 0.000 1.623 196 N CA -0.640 52.410 53.050 -0.000 0.000 0.759 196 N CB -0.226 38.259 38.487 -0.005 0.000 2.016 196 N HN 0.075 nan 8.380 nan 0.000 0.637 197 L N -1.739 119.503 121.223 0.031 0.000 2.551 197 L HA 0.405 4.857 4.340 0.188 0.000 0.228 197 L C -0.005 176.915 176.870 0.084 0.000 1.153 197 L CA 0.609 55.487 54.840 0.063 0.000 0.851 197 L CB -1.017 41.066 42.059 0.041 0.000 0.959 197 L HN 0.340 nan 8.230 nan 0.000 0.451 198 L N 0.533 121.774 121.223 0.030 0.000 2.452 198 L HA 0.259 4.712 4.340 0.188 0.000 0.267 198 L C 1.851 178.741 176.870 0.033 0.000 1.188 198 L CA 0.229 55.095 54.840 0.044 0.000 0.821 198 L CB 0.697 42.730 42.059 -0.043 0.000 1.102 198 L HN 0.277 nan 8.230 nan 0.000 0.470 199 G N 0.563 109.460 108.800 0.163 0.000 2.432 199 G HA2 -0.120 3.953 3.960 0.188 0.000 0.219 199 G HA3 -0.120 3.953 3.960 0.188 0.000 0.219 199 G C 0.417 175.423 174.900 0.177 0.000 1.135 199 G CA 0.749 45.914 45.100 0.110 0.000 0.767 199 G HN 0.832 nan 8.290 nan 0.000 0.550 200 H N -3.146 115.944 119.070 0.033 0.000 3.005 200 H HA 0.329 4.998 4.556 0.188 0.000 0.311 200 H C -0.752 174.603 175.328 0.046 0.000 1.366 200 H CA -0.556 55.534 56.048 0.069 0.000 1.210 200 H CB 0.416 30.271 29.762 0.156 0.000 1.894 200 H HN 0.093 nan 8.280 nan 0.000 0.520 201 E N 0.631 120.861 120.200 0.049 0.000 2.603 201 E HA 0.288 4.751 4.350 0.188 0.000 0.224 201 E C -0.568 176.096 176.600 0.107 0.000 0.896 201 E CA 0.133 56.546 56.400 0.022 0.000 1.224 201 E CB 1.926 31.686 29.700 0.099 0.000 1.206 201 E HN 0.280 nan 8.360 nan 0.000 0.576 202 V N 1.132 121.115 119.914 0.114 0.000 2.733 202 V HA 0.690 4.923 4.120 0.188 0.000 0.306 202 V C -0.829 175.148 176.094 -0.195 0.000 1.084 202 V CA -0.767 61.459 62.300 -0.122 0.000 0.905 202 V CB 1.678 33.219 31.823 -0.470 0.000 1.010 202 V HN 0.160 nan 8.190 nan 0.000 0.424 203 A N 2.824 125.474 122.820 -0.285 0.000 2.479 203 A HA 0.974 5.407 4.320 0.188 0.000 0.296 203 A C -0.803 176.415 177.584 -0.610 0.000 1.121 203 A CA -0.441 51.267 52.037 -0.548 0.000 0.743 203 A CB 2.081 20.711 19.000 -0.617 0.000 1.323 203 A HN 1.132 nan 8.150 nan 0.000 0.415 210 G N 0.736 109.567 108.800 0.052 0.000 2.175 210 G HA2 0.084 4.157 3.960 0.188 0.000 0.244 210 G HA3 0.084 4.157 3.960 0.188 0.000 0.244 210 G C 0.718 175.641 174.900 0.038 0.000 0.982 210 G CA 0.118 45.252 45.100 0.057 0.000 0.641 210 G HN 1.346 nan 8.290 nan 0.000 0.527 211 G N -0.398 108.394 108.800 -0.014 0.000 2.588 211 G HA2 0.739 4.812 3.960 0.188 0.000 0.278 211 G HA3 0.739 4.812 3.960 0.188 0.000 0.278 211 G C -0.223 174.642 174.900 -0.059 0.000 1.307 211 G CA 0.322 45.358 45.100 -0.106 0.000 1.016 211 G HN 1.699 nan 8.290 nan 0.000 0.503 212 H N -5.115 113.913 119.070 -0.069 0.000 3.017 212 H HA 0.525 5.194 4.556 0.188 0.000 0.346 212 H C 0.467 175.682 175.328 -0.188 0.000 1.286 212 H CA -0.548 55.443 56.048 -0.095 0.000 1.120 212 H CB 1.093 30.810 29.762 -0.075 0.000 1.860 212 H HN 1.541 nan 8.280 nan 0.000 0.542 213 G N 0.394 109.100 108.800 -0.158 0.000 2.203 213 G HA2 -0.303 3.769 3.960 0.188 0.000 0.263 213 G HA3 -0.303 3.769 3.960 0.188 0.000 0.263 213 G C -0.208 174.416 174.900 -0.461 0.000 1.012 213 G CA 0.612 45.320 45.100 -0.654 0.000 0.749 213 G HN 0.753 nan 8.290 nan 0.000 0.512 214 K N -1.034 119.261 120.400 -0.175 0.000 2.109 214 K HA 0.707 5.140 4.320 0.188 0.000 0.243 214 K C -0.068 176.555 176.600 0.039 0.000 1.006 214 K CA -1.017 55.217 56.287 -0.089 0.000 0.917 214 K CB 1.444 33.857 32.500 -0.146 0.000 1.081 214 K HN 0.155 nan 8.250 nan 0.000 0.468 215 L N 1.619 122.817 121.223 -0.041 0.000 2.282 215 L HA 0.170 4.623 4.340 0.188 0.000 0.288 215 L C 1.014 177.830 176.870 -0.089 0.000 1.033 215 L CA 0.118 54.933 54.840 -0.040 0.000 0.807 215 L CB 0.912 42.937 42.059 -0.057 0.000 1.209 215 L HN 0.668 nan 8.230 nan 0.000 0.423 216 H N 4.644 123.623 119.070 -0.152 0.000 2.320 216 H HA 0.142 4.811 4.556 0.188 0.000 0.309 216 H C -0.552 174.786 175.328 0.017 0.000 1.057 216 H CA 1.355 57.319 56.048 -0.140 0.000 1.374 216 H CB 0.460 30.101 29.762 -0.201 0.000 1.421 216 H HN 0.796 nan 8.280 nan 0.000 0.532 217 H N -1.643 117.491 119.070 0.107 0.000 3.003 217 H HA 0.303 4.973 4.556 0.190 0.000 0.327 217 H C -1.983 173.391 175.328 0.077 0.000 1.353 217 H CA -0.942 55.176 56.048 0.116 0.000 1.142 217 H CB 0.966 30.882 29.762 0.256 0.000 1.864 217 H HN 0.172 nan 8.280 nan 0.000 0.529 218 L N 1.795 123.138 121.223 0.201 0.000 2.341 218 L HA 0.792 5.245 4.340 0.188 0.000 0.278 218 L C -0.774 176.115 176.870 0.031 0.000 1.005 218 L CA -0.257 54.585 54.840 0.004 0.000 0.818 218 L CB 1.339 43.408 42.059 0.018 0.000 1.259 218 L HN 0.922 nan 8.230 nan 0.000 0.418 219 A N 4.156 126.795 122.820 -0.302 0.000 2.350 219 A HA 0.827 5.260 4.320 0.188 0.000 0.324 219 A C -1.417 175.863 177.584 -0.506 0.000 1.118 219 A CA -0.364 51.503 52.037 -0.283 0.000 0.783 219 A CB 0.648 19.294 19.000 -0.590 0.000 1.236 219 A HN 0.558 nan 8.150 nan 0.000 0.457 220 F N 0.267 120.238 119.950 0.033 0.000 2.532 220 F HA 0.540 5.180 4.527 0.188 0.000 0.321 220 F C -0.361 175.470 175.800 0.052 0.000 1.089 220 F CA -0.506 57.514 58.000 0.033 0.000 0.926 220 F CB 1.941 40.965 39.000 0.040 0.000 1.168 220 F HN 0.576 nan 8.300 nan 0.000 0.459 221 F N 2.621 122.616 119.950 0.076 0.000 2.411 221 F HA 0.310 4.950 4.527 0.189 0.000 0.350 221 F C -0.421 175.455 175.800 0.126 0.000 1.114 221 F CA -0.181 57.887 58.000 0.114 0.000 1.135 221 F CB 0.540 39.572 39.000 0.054 0.000 1.120 221 F HN 0.475 nan 8.300 nan 0.000 0.495 222 Y N 3.104 123.188 120.300 -0.359 0.000 2.539 222 Y HA 0.249 4.912 4.550 0.189 0.000 0.284 222 Y C 2.029 177.518 175.900 -0.685 0.000 1.134 222 Y CA 0.303 58.242 58.100 -0.267 0.000 1.251 222 Y CB -0.284 38.157 38.460 -0.032 0.000 1.260 222 Y HN 0.747 nan 8.280 nan 0.000 0.528 223 G N -0.010 108.188 108.800 -1.003 0.000 2.179 223 G HA2 -0.244 3.829 3.960 0.188 0.000 0.260 223 G HA3 -0.244 3.829 3.960 0.188 0.000 0.260 223 G C 0.130 174.896 174.900 -0.223 0.000 0.977 223 G CA 0.626 45.272 45.100 -0.758 0.000 0.641 223 G HN 0.314 nan 8.290 nan 0.000 0.533 224 T N -0.260 114.168 114.554 -0.210 0.000 2.937 224 T HA 0.571 5.033 4.350 0.188 0.000 0.297 224 T C 1.439 175.984 174.700 -0.258 0.000 0.991 224 T CA 0.378 62.310 62.100 -0.280 0.000 0.990 224 T CB 1.467 69.988 68.868 -0.579 0.000 0.991 224 T HN 0.798 nan 8.240 nan 0.000 0.440 225 G N 1.574 110.248 108.800 -0.211 0.000 2.442 225 G HA2 -0.249 3.824 3.960 0.188 0.000 0.219 225 G HA3 -0.249 3.824 3.960 0.188 0.000 0.219 225 G C 1.388 176.175 174.900 -0.188 0.000 1.141 225 G CA 0.942 45.932 45.100 -0.183 0.000 0.763 225 G HN 0.608 nan 8.290 nan 0.000 0.554 226 Q N 0.358 120.018 119.800 -0.233 0.000 2.234 226 Q HA -0.120 4.333 4.340 0.188 0.000 0.206 226 Q C 2.011 177.924 176.000 -0.145 0.000 0.980 226 Q CA 1.686 57.373 55.803 -0.193 0.000 0.869 226 Q CB -0.610 28.004 28.738 -0.206 0.000 0.912 226 Q HN 0.794 nan 8.270 nan 0.000 0.436 227 H N -1.231 117.666 119.070 -0.288 0.000 2.495 227 H HA 0.039 4.707 4.556 0.188 0.000 0.287 227 H C 1.247 176.306 175.328 -0.448 0.000 1.033 227 H CA 0.386 56.122 56.048 -0.521 0.000 1.307 227 H CB 0.351 29.571 29.762 -0.904 0.000 1.401 227 H HN 0.283 nan 8.280 nan 0.000 0.555 228 N N 0.543 119.192 118.700 -0.085 0.000 2.300 228 N HA -0.054 4.799 4.740 0.188 0.000 0.179 228 N C 1.764 177.240 175.510 -0.057 0.000 1.016 228 N CA 0.573 53.629 53.050 0.009 0.000 0.876 228 N CB 0.107 38.581 38.487 -0.021 0.000 0.979 228 N HN 0.366 nan 8.380 nan 0.000 0.432 229 I N 0.931 121.444 120.570 -0.096 0.000 2.202 229 I HA -0.223 4.060 4.170 0.188 0.000 0.242 229 I C 1.382 177.438 176.117 -0.102 0.000 1.091 229 I CA 1.070 62.315 61.300 -0.093 0.000 1.368 229 I CB -0.156 37.788 38.000 -0.095 0.000 1.058 229 I HN 0.010 nan 8.210 nan 0.000 0.410 230 D N 1.246 121.571 120.400 -0.125 0.000 2.117 230 D HA -0.146 4.607 4.640 0.188 0.000 0.197 230 D C 2.265 178.426 176.300 -0.232 0.000 0.987 230 D CA 1.602 55.505 54.000 -0.160 0.000 0.829 230 D CB -0.231 40.460 40.800 -0.181 0.000 0.961 230 D HN 0.335 nan 8.370 nan 0.000 0.460 231 A N 0.808 123.472 122.820 -0.260 0.000 1.902 231 A HA -0.141 4.292 4.320 0.188 0.000 0.217 231 A C 2.441 179.764 177.584 -0.435 0.000 1.181 231 A CA 1.342 53.136 52.037 -0.405 0.000 0.623 231 A CB -0.883 18.049 19.000 -0.113 0.000 0.818 231 A HN 0.187 nan 8.150 nan 0.000 0.443 232 V N 0.190 120.051 119.914 -0.089 0.000 2.515 232 V HA -0.104 4.129 4.120 0.188 0.000 0.250 232 V C 1.351 177.442 176.094 -0.006 0.000 1.058 232 V CA 1.739 64.083 62.300 0.073 0.000 1.064 232 V CB -0.431 31.436 31.823 0.072 0.000 0.675 232 V HN 0.712 nan 8.190 nan 0.000 0.461 236 R N 1.441 122.021 120.500 0.135 0.000 2.070 236 R HA -0.077 4.376 4.340 0.188 0.000 0.233 236 R C 1.622 177.938 176.300 0.027 0.000 1.137 236 R CA 2.508 58.652 56.100 0.073 0.000 0.945 236 R CB -0.818 29.506 30.300 0.040 0.000 0.845 236 R HN 0.123 nan 8.270 nan 0.000 0.430 237 D N -1.126 119.267 120.400 -0.011 0.000 2.269 237 D HA -0.106 4.647 4.640 0.188 0.000 0.208 237 D C 0.371 176.516 176.300 -0.257 0.000 0.963 237 D CA 0.905 54.821 54.000 -0.141 0.000 0.864 237 D CB 0.141 40.815 40.800 -0.210 0.000 0.936 237 D HN 0.345 nan 8.370 nan 0.000 0.505 238 Y N 0.708 120.998 120.300 -0.016 0.000 2.658 238 Y HA 0.140 4.803 4.550 0.188 0.000 0.276 238 Y C 0.049 176.006 175.900 0.094 0.000 1.167 238 Y CA -0.428 57.702 58.100 0.050 0.000 1.230 238 Y CB 0.183 38.672 38.460 0.048 0.000 1.144 238 Y HN -0.173 nan 8.280 nan 0.000 0.529 239 D N 0.552 121.038 120.400 0.143 0.000 2.723 239 D HA -0.181 4.572 4.640 0.188 0.000 0.236 239 D C -0.558 175.830 176.300 0.147 0.000 1.138 239 D CA 0.605 54.682 54.000 0.128 0.000 0.676 239 D CB -0.836 40.036 40.800 0.120 0.000 1.069 239 D HN 0.187 nan 8.370 nan 0.000 0.430 240 I N 1.030 121.684 120.570 0.140 0.000 2.377 240 I HA 0.128 4.411 4.170 0.188 0.000 0.293 240 I C 1.047 177.194 176.117 0.050 0.000 0.987 240 I CA -0.498 60.861 61.300 0.100 0.000 1.185 240 I CB 1.647 39.687 38.000 0.066 0.000 1.341 240 I HN 0.002 nan 8.210 nan 0.000 0.455 241 Q N 5.647 125.478 119.800 0.052 0.000 2.271 241 Q HA 0.260 4.713 4.340 0.188 0.000 0.273 241 Q C -0.857 175.173 176.000 0.050 0.000 1.051 241 Q CA 0.082 55.941 55.803 0.094 0.000 0.901 241 Q CB 0.570 29.414 28.738 0.176 0.000 1.174 241 Q HN 0.464 nan 8.270 nan 0.000 0.385 242 I N 3.929 124.530 120.570 0.051 0.000 2.331 242 I HA 0.082 4.365 4.170 0.188 0.000 0.292 242 I C 1.012 177.156 176.117 0.044 0.000 0.998 242 I CA -0.124 61.184 61.300 0.015 0.000 1.267 242 I CB 1.490 39.525 38.000 0.058 0.000 1.386 242 I HN 0.811 nan 8.210 nan 0.000 0.476 243 E N 5.466 125.650 120.200 -0.027 0.000 2.079 243 E HA 0.275 4.738 4.350 0.188 0.000 0.191 243 E C 0.254 176.919 176.600 0.108 0.000 0.961 243 E CA 0.414 56.834 56.400 0.034 0.000 0.823 243 E CB 0.523 30.134 29.700 -0.149 0.000 0.789 243 E HN 0.753 nan 8.360 nan 0.000 0.459 244 A N -0.683 122.239 122.820 0.169 0.000 2.608 244 A HA 0.600 5.033 4.320 0.188 0.000 0.292 244 A C -0.210 177.556 177.584 0.304 0.000 1.066 244 A CA -0.207 51.974 52.037 0.240 0.000 0.676 244 A CB 1.097 20.247 19.000 0.249 0.000 1.277 244 A HN 0.507 nan 8.150 nan 0.000 0.413 245 G N 0.048 108.963 108.800 0.192 0.000 2.655 245 G HA2 0.230 4.303 3.960 0.188 0.000 0.680 245 G HA3 0.230 4.303 3.960 0.188 0.000 0.680 245 G C -3.015 171.808 174.900 -0.129 0.000 1.302 245 G CA -0.260 44.747 45.100 -0.156 0.000 0.872 245 G HN 1.167 nan 8.290 nan 0.000 0.540 246 P HA 0.497 nan 4.420 nan 0.000 0.279 246 P C -0.654 176.302 177.300 -0.574 0.000 1.239 246 P CA 0.305 63.145 63.100 -0.433 0.000 0.789 246 P CB 1.991 33.530 31.700 -0.268 0.000 0.933 247 D N 0.638 120.419 120.400 -1.031 0.000 2.970 247 D HA 0.268 5.021 4.640 0.188 0.000 0.344 247 D C -1.544 174.210 176.300 -0.910 0.000 1.365 247 D CA -0.378 53.141 54.000 -0.801 0.000 0.910 247 D CB 1.646 42.097 40.800 -0.582 0.000 1.445 247 D HN 0.307 nan 8.370 nan 0.000 0.532 248 K N 0.733 120.899 120.400 -0.390 0.000 2.443 248 K HA 0.310 4.743 4.320 0.188 0.000 0.252 248 K C -1.102 175.588 176.600 0.149 0.000 0.933 248 K CA -0.535 55.677 56.287 -0.126 0.000 0.792 248 K CB 1.047 33.490 32.500 -0.095 0.000 1.185 248 K HN 0.369 nan 8.250 nan 0.000 0.425 249 H N 2.266 121.522 119.070 0.310 0.000 2.610 249 H HA 0.064 4.733 4.556 0.188 0.000 0.336 249 H C 1.162 176.452 175.328 -0.064 0.000 1.087 249 H CA 0.646 56.730 56.048 0.059 0.000 1.405 249 H CB 1.835 31.536 29.762 -0.102 0.000 1.460 249 H HN 1.006 nan 8.280 nan 0.000 0.538 250 G N 3.855 112.640 108.800 -0.025 0.000 2.402 250 G HA2 -0.130 3.943 3.960 0.188 0.000 0.216 250 G HA3 -0.130 3.943 3.960 0.188 0.000 0.216 250 G C 0.846 175.638 174.900 -0.181 0.000 1.162 250 G CA -0.034 45.045 45.100 -0.035 0.000 0.777 250 G HN 0.586 nan 8.290 nan 0.000 0.539 251 I N 2.299 122.458 120.570 -0.685 0.000 2.587 251 I HA 0.073 4.356 4.170 0.188 0.000 0.284 251 I C 1.632 177.456 176.117 -0.488 0.000 1.134 251 I CA 1.192 61.967 61.300 -0.874 0.000 1.410 251 I CB 0.375 37.518 38.000 -1.428 0.000 1.392 251 I HN 0.470 nan 8.210 nan 0.000 0.545 252 T N 1.333 115.745 114.554 -0.237 0.000 6.974 252 T HA -0.334 4.129 4.350 0.188 0.000 0.287 252 T C 0.539 175.342 174.700 0.170 0.000 2.146 252 T CA 0.932 63.024 62.100 -0.013 0.000 3.451 252 T CB -1.776 67.000 68.868 -0.153 0.000 1.630 252 T HN 0.795 nan 8.240 nan 0.000 1.173 253 Q N 0.321 120.189 119.800 0.113 0.000 2.423 253 Q HA -0.148 4.305 4.340 0.188 0.000 0.332 253 Q C -0.620 175.465 176.000 0.141 0.000 1.355 253 Q CA 0.886 56.771 55.803 0.137 0.000 0.947 253 Q CB -1.931 26.908 28.738 0.169 0.000 1.189 253 Q HN 0.886 nan 8.270 nan 0.000 0.418 254 S N 0.911 116.703 115.700 0.153 0.000 2.437 254 S HA 0.286 4.869 4.470 0.188 0.000 0.305 254 S C -0.054 174.493 174.600 -0.088 0.000 1.109 254 S CA -0.746 57.478 58.200 0.041 0.000 1.099 254 S CB 1.518 64.948 63.200 0.383 0.000 1.004 254 S HN 0.216 nan 8.310 nan 0.000 0.475 255 Q N 2.751 122.326 119.800 -0.374 0.000 2.323 255 Q HA 0.343 4.796 4.340 0.188 0.000 0.257 255 Q C -0.662 175.137 176.000 -0.335 0.000 1.022 255 Q CA -0.077 55.514 55.803 -0.355 0.000 0.919 255 Q CB 0.272 28.803 28.738 -0.346 0.000 1.220 255 Q HN 0.671 nan 8.270 nan 0.000 0.427 256 F N 1.236 120.970 119.950 -0.360 0.000 2.541 256 F HA 0.820 5.460 4.527 0.188 0.000 0.331 256 F C -1.243 174.331 175.800 -0.376 0.000 1.057 256 F CA -1.708 56.052 58.000 -0.400 0.000 0.975 256 F CB 1.014 39.665 39.000 -0.581 0.000 1.246 256 F HN 0.294 nan 8.300 nan 0.000 0.484 257 L N 3.158 124.248 121.223 -0.221 0.000 2.596 257 L HA 0.488 4.941 4.340 0.188 0.000 0.265 257 L C -2.369 174.382 176.870 -0.198 0.000 0.962 257 L CA -0.651 54.112 54.840 -0.128 0.000 0.891 257 L CB 1.231 43.289 42.059 -0.001 0.000 1.248 257 L HN 0.642 nan 8.230 nan 0.000 0.410 258 Y N 4.794 125.166 120.300 0.121 0.000 2.331 258 Y HA 0.748 5.411 4.550 0.188 0.000 0.338 258 Y C 0.314 176.069 175.900 -0.242 0.000 0.992 258 Y CA -0.582 57.482 58.100 -0.060 0.000 1.121 258 Y CB 1.872 40.287 38.460 -0.075 0.000 1.184 258 Y HN 0.512 nan 8.280 nan 0.000 0.469 259 V N -0.474 119.305 119.914 -0.226 0.000 3.141 259 V HA 0.676 4.909 4.120 0.188 0.000 0.312 259 V C -1.421 174.330 176.094 -0.573 0.000 1.157 259 V CA -1.441 60.600 62.300 -0.432 0.000 1.041 259 V CB 2.374 33.861 31.823 -0.561 0.000 1.071 259 V HN 0.390 nan 8.190 nan 0.000 0.441 260 F N 1.597 121.423 119.950 -0.207 0.000 2.402 260 F HA 0.671 5.310 4.527 0.187 0.000 0.355 260 F C 0.459 176.023 175.800 -0.394 0.000 1.123 260 F CA -0.605 57.258 58.000 -0.228 0.000 1.021 260 F CB 1.411 40.302 39.000 -0.182 0.000 1.160 260 F HN 0.852 nan 8.300 nan 0.000 0.451 261 E N 4.058 124.008 120.200 -0.417 0.000 2.392 261 E HA 0.248 4.711 4.350 0.188 0.000 0.256 261 E C -2.263 174.150 176.600 -0.312 0.000 1.145 261 E CA -1.515 54.370 56.400 -0.860 0.000 0.929 261 E CB -0.005 28.978 29.700 -1.194 0.000 0.998 261 E HN 0.250 nan 8.360 nan 0.000 0.442 262 P HA -0.181 nan 4.420 nan 0.000 0.217 262 P C 1.157 178.440 177.300 -0.029 0.000 1.151 262 P CA 2.128 65.197 63.100 -0.052 0.000 0.849 262 P CB -0.005 31.705 31.700 0.017 0.000 0.787 263 G N -2.138 106.647 108.800 -0.024 0.000 2.598 263 G HA2 0.132 4.205 3.960 0.188 0.000 0.215 263 G HA3 0.132 4.205 3.960 0.188 0.000 0.215 263 G C 1.177 176.093 174.900 0.025 0.000 1.131 263 G CA 0.757 45.868 45.100 0.018 0.000 0.785 263 G HN 0.463 nan 8.290 nan 0.000 0.539 264 G N -0.796 108.016 108.800 0.019 0.000 2.231 264 G HA2 -0.221 3.852 3.960 0.188 0.000 0.206 264 G HA3 -0.221 3.852 3.960 0.188 0.000 0.206 264 G C 0.135 175.146 174.900 0.185 0.000 0.996 264 G CA -0.084 45.053 45.100 0.061 0.000 0.645 264 G HN 0.573 nan 8.290 nan 0.000 0.498 265 N N 0.434 119.219 118.700 0.141 0.000 2.525 265 N HA 0.486 5.339 4.740 0.188 0.000 0.271 265 N C 0.270 175.922 175.510 0.237 0.000 1.194 265 N CA -0.343 52.807 53.050 0.167 0.000 0.964 265 N CB 0.670 39.229 38.487 0.120 0.000 1.126 265 N HN 0.369 nan 8.380 nan 0.000 0.452 266 R N 2.723 123.369 120.500 0.244 0.000 2.265 266 R HA 0.289 4.742 4.340 0.188 0.000 0.314 266 R C -1.031 175.360 176.300 0.152 0.000 1.053 266 R CA -0.318 55.861 56.100 0.131 0.000 0.931 266 R CB 0.282 30.614 30.300 0.054 0.000 1.024 266 R HN 0.494 nan 8.270 nan 0.000 0.457 267 I N 3.533 124.157 120.570 0.091 0.000 2.474 267 I HA 0.283 4.566 4.170 0.188 0.000 0.294 267 I C -0.075 176.174 176.117 0.222 0.000 1.005 267 I CA -0.580 60.865 61.300 0.241 0.000 1.113 267 I CB 1.651 39.819 38.000 0.282 0.000 1.289 267 I HN 0.731 nan 8.210 nan 0.000 0.436 268 E N 5.979 126.343 120.200 0.273 0.000 2.171 268 E HA 0.442 4.905 4.350 0.188 0.000 0.271 268 E C -1.598 175.117 176.600 0.191 0.000 0.916 268 E CA -0.692 55.786 56.400 0.129 0.000 0.774 268 E CB 1.643 31.391 29.700 0.080 0.000 1.128 268 E HN 0.313 nan 8.360 nan 0.000 0.403 269 L N 5.222 126.528 121.223 0.139 0.000 2.282 269 L HA 0.402 4.855 4.340 0.188 0.000 0.288 269 L C -0.566 176.425 176.870 0.201 0.000 1.033 269 L CA -0.417 54.516 54.840 0.155 0.000 0.807 269 L CB 0.561 42.763 42.059 0.238 0.000 1.209 269 L HN 0.616 nan 8.230 nan 0.000 0.423 270 F N 1.877 121.859 119.950 0.053 0.000 2.427 270 F HA 0.638 5.279 4.527 0.190 0.000 0.346 270 F C 0.845 176.677 175.800 0.054 0.000 1.120 270 F CA -0.252 57.822 58.000 0.123 0.000 1.033 270 F CB 1.731 40.885 39.000 0.258 0.000 1.126 270 F HN 0.554 nan 8.300 nan 0.000 0.462 271 G N 4.091 112.733 108.800 -0.262 0.000 3.229 271 G HA2 0.115 4.188 3.960 0.188 0.000 0.165 271 G HA3 0.115 4.188 3.960 0.188 0.000 0.165 271 G C -0.508 174.244 174.900 -0.247 0.000 1.753 271 G CA -0.541 44.433 45.100 -0.210 0.000 1.054 271 G HN 0.641 nan 8.290 nan 0.000 0.544 272 E N 0.409 120.492 120.200 -0.194 0.000 2.452 272 E HA 0.270 4.733 4.350 0.188 0.000 0.261 272 E C 1.480 178.184 176.600 0.172 0.000 0.987 272 E CA 0.089 56.478 56.400 -0.018 0.000 0.926 272 E CB 1.215 30.901 29.700 -0.023 0.000 0.934 272 E HN 0.417 nan 8.360 nan 0.000 0.452 273 A N 4.001 127.106 122.820 0.474 0.000 1.958 273 A HA -0.165 4.268 4.320 0.188 0.000 0.221 273 A C 1.441 179.286 177.584 0.434 0.000 1.178 273 A CA 1.914 54.342 52.037 0.652 0.000 0.642 273 A CB -1.057 18.208 19.000 0.441 0.000 0.816 273 A HN 1.021 nan 8.150 nan 0.000 0.453 274 G N -2.059 106.893 108.800 0.253 0.000 2.554 274 G HA2 -0.269 3.804 3.960 0.188 0.000 0.253 274 G HA3 -0.269 3.804 3.960 0.188 0.000 0.253 274 G C 0.037 175.073 174.900 0.228 0.000 1.172 274 G CA 0.216 45.445 45.100 0.215 0.000 0.950 274 G HN 1.308 nan 8.290 nan 0.000 0.557 275 Y N 2.174 122.561 120.300 0.145 0.000 2.383 275 Y HA 0.690 5.353 4.550 0.188 0.000 0.344 275 Y C 0.562 176.539 175.900 0.128 0.000 0.986 275 Y CA -0.854 57.300 58.100 0.090 0.000 1.175 275 Y CB 0.340 38.824 38.460 0.039 0.000 1.152 275 Y HN 0.512 nan 8.280 nan 0.000 0.511 276 L N 6.561 127.521 121.223 -0.439 0.000 2.307 276 L HA 0.246 4.699 4.340 0.188 0.000 0.282 276 L C -0.453 176.095 176.870 -0.538 0.000 1.051 276 L CA -0.910 53.781 54.840 -0.249 0.000 0.804 276 L CB 0.750 42.732 42.059 -0.128 0.000 1.197 276 L HN 0.634 nan 8.230 nan 0.000 0.431 277 H N 4.024 122.962 119.070 -0.221 0.000 3.092 277 H HA 0.108 4.778 4.556 0.189 0.000 0.263 277 H C 0.458 175.753 175.328 -0.055 0.000 1.611 277 H CA -0.320 55.673 56.048 -0.091 0.000 1.457 277 H CB 0.395 30.210 29.762 0.087 0.000 1.731 277 H HN 0.399 nan 8.280 nan 0.000 0.532 278 L N 0.320 121.509 121.223 -0.058 0.000 2.179 278 L HA -0.024 4.429 4.340 0.188 0.000 0.208 278 L C 0.941 177.836 176.870 0.042 0.000 1.096 278 L CA 0.824 55.658 54.840 -0.009 0.000 0.779 278 L CB -0.260 41.770 42.059 -0.050 0.000 0.922 278 L HN 0.514 nan 8.230 nan 0.000 0.443 279 D N 1.405 121.840 120.400 0.059 0.000 2.382 279 D HA -0.002 4.751 4.640 0.188 0.000 0.259 279 D C -1.309 175.057 176.300 0.110 0.000 1.224 279 D CA -1.471 52.578 54.000 0.083 0.000 0.894 279 D CB 1.126 41.984 40.800 0.097 0.000 1.127 279 D HN 0.079 nan 8.370 nan 0.000 0.487 280 P HA -0.065 nan 4.420 nan 0.000 0.223 280 P C -0.066 177.296 177.300 0.103 0.000 1.151 280 P CA 0.771 63.938 63.100 0.113 0.000 0.787 280 P CB 0.299 32.064 31.700 0.109 0.000 0.788 281 D N -0.952 119.502 120.400 0.091 0.000 2.945 281 D HA 0.308 5.061 4.640 0.188 0.000 0.366 281 D C -0.300 176.049 176.300 0.083 0.000 1.352 281 D CA -0.883 53.164 54.000 0.078 0.000 0.810 281 D CB -0.164 40.671 40.800 0.060 0.000 1.170 281 D HN -0.024 nan 8.370 nan 0.000 0.461 282 A N 0.629 123.516 122.820 0.112 0.000 2.401 282 A HA 0.328 4.761 4.320 0.188 0.000 0.259 282 A C 0.641 178.290 177.584 0.108 0.000 1.103 282 A CA -0.321 51.786 52.037 0.117 0.000 0.789 282 A CB 0.603 19.706 19.000 0.171 0.000 1.035 282 A HN 0.198 nan 8.150 nan 0.000 0.491 283 E N 1.298 121.546 120.200 0.079 0.000 2.383 283 E HA 0.134 4.597 4.350 0.188 0.000 0.264 283 E C 0.104 176.755 176.600 0.086 0.000 1.050 283 E CA 0.194 56.635 56.400 0.067 0.000 0.896 283 E CB 0.553 30.277 29.700 0.040 0.000 0.982 283 E HN 0.643 nan 8.360 nan 0.000 0.424 284 T N 3.759 118.366 114.554 0.088 0.000 2.908 284 T HA 0.021 4.484 4.350 0.188 0.000 0.301 284 T C 0.313 175.064 174.700 0.085 0.000 1.019 284 T CA -0.008 62.159 62.100 0.112 0.000 1.152 284 T CB 0.289 69.221 68.868 0.107 0.000 0.966 284 T HN -0.014 nan 8.240 nan 0.000 0.540 285 K N 3.461 123.924 120.400 0.104 0.000 2.227 285 K HA 0.328 4.761 4.320 0.188 0.000 0.280 285 K C 0.025 176.659 176.600 0.056 0.000 1.041 285 K CA -0.315 55.980 56.287 0.013 0.000 0.905 285 K CB 1.245 33.724 32.500 -0.034 0.000 1.068 285 K HN 0.481 nan 8.250 nan 0.000 0.470 286 T N 3.331 117.872 114.554 -0.022 0.000 2.756 286 T HA 0.299 4.762 4.350 0.188 0.000 0.290 286 T C -0.424 174.275 174.700 -0.002 0.000 0.985 286 T CA -0.589 61.551 62.100 0.067 0.000 0.955 286 T CB 0.212 69.116 68.868 0.060 0.000 0.930 286 T HN 0.301 nan 8.240 nan 0.000 0.451 287 W N 2.894 124.226 121.300 0.054 0.000 2.316 287 W HA 0.466 5.239 4.660 0.188 0.000 0.321 287 W C 0.697 177.245 176.519 0.048 0.000 1.203 287 W CA -0.701 56.666 57.345 0.038 0.000 1.214 287 W CB 0.689 30.166 29.460 0.027 0.000 1.169 287 W HN 0.404 nan 8.180 nan 0.000 0.561 291 D N 1.444 121.908 120.400 0.107 0.000 2.819 291 D HA 0.327 5.080 4.640 0.188 0.000 0.326 291 D C 0.438 176.891 176.300 0.255 0.000 1.408 291 D CA -0.213 53.873 54.000 0.142 0.000 0.811 291 D CB 0.861 41.719 40.800 0.096 0.000 1.148 291 D HN 0.340 nan 8.370 nan 0.000 0.457 292 I N 0.701 121.392 120.570 0.200 0.000 3.251 292 I HA -0.058 4.225 4.170 0.188 0.000 0.277 292 I C 1.434 177.624 176.117 0.121 0.000 1.268 292 I CA 0.769 62.182 61.300 0.188 0.000 1.449 292 I CB 0.167 38.240 38.000 0.122 0.000 1.083 292 I HN -0.166 nan 8.210 nan 0.000 0.464 293 D N -0.185 120.289 120.400 0.122 0.000 2.108 293 D HA -0.228 4.525 4.640 0.188 0.000 0.190 293 D C 2.087 178.446 176.300 0.098 0.000 0.995 293 D CA 2.267 56.326 54.000 0.098 0.000 0.834 293 D CB -0.002 40.852 40.800 0.089 0.000 0.967 293 D HN 0.234 nan 8.370 nan 0.000 0.446 294 T N -0.907 113.733 114.554 0.143 0.000 2.833 294 T HA -0.085 4.378 4.350 0.188 0.000 0.269 294 T C 1.880 176.612 174.700 0.053 0.000 1.054 294 T CA 1.221 63.411 62.100 0.150 0.000 1.135 294 T CB -0.696 68.315 68.868 0.238 0.000 0.869 294 T HN 0.297 nan 8.240 nan 0.000 0.466 295 G N 1.422 110.178 108.800 -0.074 0.000 2.418 295 G HA2 -0.134 3.939 3.960 0.188 0.000 0.217 295 G HA3 -0.134 3.939 3.960 0.188 0.000 0.217 295 G C 1.462 176.119 174.900 -0.404 0.000 1.158 295 G CA 0.510 45.161 45.100 -0.749 0.000 0.771 295 G HN 0.447 nan 8.290 nan 0.000 0.545 296 L N 0.002 121.140 121.223 -0.142 0.000 2.072 296 L HA 0.304 4.756 4.340 0.188 0.000 0.205 296 L C 1.284 178.244 176.870 0.150 0.000 1.079 296 L CA 0.916 55.748 54.840 -0.015 0.000 0.752 296 L CB -0.297 41.803 42.059 0.068 0.000 0.906 296 L HN 0.337 nan 8.230 nan 0.000 0.436 297 A N -1.657 121.238 122.820 0.124 0.000 2.512 297 A HA 0.434 4.867 4.320 0.188 0.000 0.294 297 A C 0.184 177.830 177.584 0.104 0.000 1.054 297 A CA -0.594 51.548 52.037 0.174 0.000 0.756 297 A CB 1.022 20.146 19.000 0.207 0.000 1.293 297 A HN -0.174 nan 8.150 nan 0.000 0.395 298 V N 2.244 122.208 119.914 0.084 0.000 2.453 298 V HA 0.021 4.254 4.120 0.188 0.000 0.247 298 V C 1.982 178.098 176.094 0.036 0.000 1.048 298 V CA 2.499 64.832 62.300 0.056 0.000 1.049 298 V CB -0.898 30.947 31.823 0.038 0.000 0.672 298 V HN 1.054 nan 8.190 nan 0.000 0.457 299 G N -0.701 108.109 108.800 0.017 0.000 2.531 299 G HA2 0.391 4.464 3.960 0.188 0.000 0.253 299 G HA3 0.391 4.464 3.960 0.188 0.000 0.253 299 G C 1.003 175.918 174.900 0.024 0.000 1.439 299 G CA 0.218 45.319 45.100 0.001 0.000 1.056 299 G HN 0.391 nan 8.290 nan 0.000 0.555 300 G N -0.667 108.142 108.800 0.014 0.000 3.088 300 G HA2 0.420 4.493 3.960 0.188 0.000 0.212 300 G HA3 0.420 4.493 3.960 0.188 0.000 0.212 300 G C 0.788 175.718 174.900 0.049 0.000 1.173 300 G CA 0.875 45.993 45.100 0.031 0.000 0.779 300 G HN 0.887 nan 8.290 nan 0.000 0.540 301 A N 0.712 123.567 122.820 0.059 0.000 2.531 301 A HA 0.509 4.942 4.320 0.188 0.000 0.236 301 A C 0.148 177.807 177.584 0.125 0.000 1.062 301 A CA 0.324 52.422 52.037 0.101 0.000 0.760 301 A CB 0.434 19.533 19.000 0.164 0.000 0.995 301 A HN 0.110 nan 8.150 nan 0.000 0.501 302 K N 2.649 123.122 120.400 0.122 0.000 2.413 302 K HA 0.404 4.836 4.320 0.188 0.000 0.257 302 K C -1.075 175.601 176.600 0.126 0.000 0.946 302 K CA -0.230 56.134 56.287 0.128 0.000 0.823 302 K CB 1.569 34.143 32.500 0.122 0.000 1.109 302 K HN 0.634 nan 8.250 nan 0.000 0.427 303 L N 4.662 125.952 121.223 0.112 0.000 2.313 303 L HA 0.253 4.706 4.340 0.188 0.000 0.282 303 L C -1.957 175.062 176.870 0.249 0.000 1.092 303 L CA -1.936 52.902 54.840 -0.003 0.000 0.831 303 L CB 0.278 42.112 42.059 -0.375 0.000 1.159 303 L HN 0.171 nan 8.230 nan 0.000 0.442 304 P HA -0.108 nan 4.420 nan 0.000 0.266 304 P C 0.254 177.835 177.300 0.469 0.000 1.215 304 P CA -0.089 63.198 63.100 0.311 0.000 0.763 304 P CB 0.450 32.281 31.700 0.218 0.000 0.806 305 W N 4.552 126.100 121.300 0.413 0.000 2.388 305 W HA -0.161 4.613 4.660 0.189 0.000 0.294 305 W C 0.398 177.144 176.519 0.379 0.000 1.212 305 W CA 1.279 58.923 57.345 0.499 0.000 1.271 305 W CB -0.036 29.598 29.460 0.290 0.000 1.126 305 W HN 0.365 nan 8.180 nan 0.000 0.535 306 E N 0.510 120.877 120.200 0.278 0.000 2.472 306 E HA -0.134 4.329 4.350 0.188 0.000 0.200 306 E C 1.811 178.511 176.600 0.167 0.000 1.046 306 E CA 1.537 58.055 56.400 0.196 0.000 0.871 306 E CB -0.331 29.533 29.700 0.274 0.000 0.806 306 E HN 0.302 nan 8.360 nan 0.000 0.533 307 S N -1.751 114.009 115.700 0.100 0.000 3.770 307 S HA 0.019 4.602 4.470 0.188 0.000 0.238 307 S C 1.707 176.298 174.600 -0.016 0.000 1.143 307 S CA -0.226 57.993 58.200 0.032 0.000 0.869 307 S CB -0.795 62.454 63.200 0.083 0.000 1.057 307 S HN 0.154 nan 8.310 nan 0.000 0.507 308 Y N 2.278 122.500 120.300 -0.129 0.000 2.097 308 Y HA 0.045 4.709 4.550 0.189 0.000 0.282 308 Y C 1.687 177.407 175.900 -0.300 0.000 1.152 308 Y CA 2.011 59.925 58.100 -0.309 0.000 1.136 308 Y CB -0.511 37.584 38.460 -0.609 0.000 0.975 308 Y HN 0.349 nan 8.280 nan 0.000 0.498 309 F N -1.012 118.914 119.950 -0.040 0.000 2.780 309 F HA 0.023 4.662 4.527 0.188 0.000 0.299 309 F C 2.045 177.600 175.800 -0.408 0.000 1.146 309 F CA 1.043 58.925 58.000 -0.197 0.000 1.428 309 F CB -0.240 38.709 39.000 -0.084 0.000 1.115 309 F HN 0.133 nan 8.300 nan 0.000 0.583 310 T N -4.722 109.637 114.554 -0.325 0.000 2.964 310 T HA 0.100 4.563 4.350 0.188 0.000 0.250 310 T C 0.022 174.564 174.700 -0.263 0.000 0.982 310 T CA -0.050 61.811 62.100 -0.397 0.000 0.959 310 T CB -0.579 67.844 68.868 -0.741 0.000 1.141 310 T HN 0.080 nan 8.240 nan 0.000 0.494 311 Y N 2.093 122.080 120.300 -0.522 0.000 2.313 311 Y HA 0.623 5.287 4.550 0.190 0.000 0.332 311 Y C 0.214 175.824 175.900 -0.483 0.000 1.071 311 Y CA -0.324 57.340 58.100 -0.726 0.000 1.169 311 Y CB 0.867 38.761 38.460 -0.944 0.000 1.192 311 Y HN 0.401 nan 8.280 nan 0.000 0.487 312 G N 2.635 110.851 108.800 -0.974 0.000 2.690 312 G HA2 0.531 4.604 3.960 0.188 0.000 0.291 312 G HA3 0.531 4.604 3.960 0.188 0.000 0.291 312 G C -1.494 172.920 174.900 -0.810 0.000 1.403 312 G CA -0.850 43.806 45.100 -0.740 0.000 0.864 312 G HN 0.708 nan 8.290 nan 0.000 0.480 313 T N -0.295 113.966 114.554 -0.488 0.000 2.856 313 T HA 0.787 5.250 4.350 0.188 0.000 0.283 313 T C -2.834 171.758 174.700 -0.180 0.000 1.008 313 T CA -1.910 59.989 62.100 -0.335 0.000 0.997 313 T CB 2.719 71.461 68.868 -0.211 0.000 0.992 313 T HN 0.439 nan 8.240 nan 0.000 0.454 314 P HA 0.276 nan 4.420 nan 0.000 0.274 314 P C -0.564 176.620 177.300 -0.194 0.000 1.231 314 P CA -0.293 62.730 63.100 -0.127 0.000 0.790 314 P CB 1.107 32.771 31.700 -0.060 0.000 0.951 315 S N 1.959 117.553 115.700 -0.177 0.000 2.473 315 S HA 0.445 5.027 4.470 0.188 0.000 0.307 315 S C -1.276 173.301 174.600 -0.038 0.000 1.094 315 S CA -1.809 56.304 58.200 -0.145 0.000 1.070 315 S CB 0.787 63.888 63.200 -0.164 0.000 1.019 315 S HN 0.316 nan 8.310 nan 0.000 0.480 316 P HA 0.080 nan 4.420 nan 0.000 0.223 316 P C -0.139 177.182 177.300 0.035 0.000 1.151 316 P CA 0.596 63.698 63.100 0.003 0.000 0.787 316 P CB 0.142 31.843 31.700 0.002 0.000 0.788 317 L N -0.175 121.097 121.223 0.083 0.000 2.330 317 L HA 0.314 4.767 4.340 0.188 0.000 0.271 317 L C 0.911 177.853 176.870 0.120 0.000 1.013 317 L CA -1.098 53.804 54.840 0.104 0.000 0.816 317 L CB 1.812 43.961 42.059 0.150 0.000 1.287 317 L HN -0.124 nan 8.230 nan 0.000 0.435 318 S N 0.791 116.535 115.700 0.073 0.000 2.589 318 S HA 0.080 4.663 4.470 0.188 0.000 0.265 318 S C 0.893 175.503 174.600 0.017 0.000 1.342 318 S CA -0.560 57.663 58.200 0.038 0.000 1.005 318 S CB 0.908 64.106 63.200 -0.003 0.000 0.909 318 S HN 0.579 nan 8.310 nan 0.000 0.555 319 L N 0.991 122.136 121.223 -0.129 0.000 2.013 319 L HA -0.124 4.329 4.340 0.188 0.000 0.212 319 L C 1.853 178.559 176.870 -0.272 0.000 1.073 319 L CA 2.141 56.707 54.840 -0.456 0.000 0.753 319 L CB -1.228 40.380 42.059 -0.752 0.000 0.890 319 L HN 0.787 nan 8.230 nan 0.000 0.432 320 D N -0.916 119.386 120.400 -0.163 0.000 2.097 320 D HA -0.209 4.544 4.640 0.188 0.000 0.195 320 D C 2.177 178.466 176.300 -0.018 0.000 0.989 320 D CA 1.455 55.403 54.000 -0.087 0.000 0.827 320 D CB -0.142 40.621 40.800 -0.062 0.000 0.966 320 D HN 0.537 nan 8.370 nan 0.000 0.456 321 Q N -0.434 119.370 119.800 0.007 0.000 2.096 321 Q HA -0.186 4.267 4.340 0.188 0.000 0.204 321 Q C 2.213 178.263 176.000 0.082 0.000 0.982 321 Q CA 1.121 56.946 55.803 0.037 0.000 0.850 321 Q CB -0.166 28.597 28.738 0.042 0.000 0.901 321 Q HN 0.454 nan 8.270 nan 0.000 0.422 322 H N 0.962 120.051 119.070 0.031 0.000 2.293 322 H HA -0.105 4.564 4.556 0.188 0.000 0.300 322 H C 1.964 177.375 175.328 0.138 0.000 1.082 322 H CA 1.682 57.803 56.048 0.122 0.000 1.308 322 H CB -0.153 29.658 29.762 0.082 0.000 1.375 322 H HN 0.229 nan 8.280 nan 0.000 0.495 323 I N 0.768 121.475 120.570 0.227 0.000 2.264 323 I HA -0.258 4.025 4.170 0.188 0.000 0.248 323 I C 2.722 178.909 176.117 0.116 0.000 1.111 323 I CA 1.626 63.028 61.300 0.169 0.000 1.382 323 I CB -0.376 37.652 38.000 0.047 0.000 1.060 323 I HN 0.402 nan 8.210 nan 0.000 0.418 324 E N 1.398 121.637 120.200 0.066 0.000 2.072 324 E HA -0.272 4.191 4.350 0.188 0.000 0.191 324 E C 2.250 178.859 176.600 0.014 0.000 0.985 324 E CA 1.189 57.611 56.400 0.038 0.000 0.801 324 E CB 0.071 29.781 29.700 0.016 0.000 0.750 324 E HN 0.339 nan 8.360 nan 0.000 0.452 325 K N -0.460 119.929 120.400 -0.018 0.000 2.025 325 K HA -0.152 4.281 4.320 0.188 0.000 0.207 325 K C 1.378 177.845 176.600 -0.223 0.000 1.049 325 K CA 1.346 57.545 56.287 -0.147 0.000 0.933 325 K CB -0.124 32.237 32.500 -0.232 0.000 0.714 325 K HN 0.183 nan 8.250 nan 0.000 0.438 326 Y N 0.135 120.382 120.300 -0.088 0.000 2.490 326 Y HA 0.193 4.856 4.550 0.189 0.000 0.281 326 Y C 1.810 177.814 175.900 0.173 0.000 1.174 326 Y CA 0.248 58.364 58.100 0.027 0.000 1.295 326 Y CB 0.078 38.468 38.460 -0.117 0.000 1.062 326 Y HN 0.194 nan 8.280 nan 0.000 0.522 327 A N -0.148 122.798 122.820 0.211 0.000 1.969 327 A HA -0.082 4.351 4.320 0.188 0.000 0.218 327 A C 1.475 179.166 177.584 0.179 0.000 1.169 327 A CA 1.660 53.818 52.037 0.202 0.000 0.635 327 A CB -1.332 17.742 19.000 0.124 0.000 0.810 327 A HN 0.553 nan 8.150 nan 0.000 0.445 328 H N 0.000 119.141 119.070 0.119 0.000 2.539 328 H HA 0.000 4.669 4.556 0.188 0.000 0.296 328 H CA 0.000 56.095 56.048 0.078 0.000 1.023 328 H CB 0.000 nan 29.762 nan 0.000 1.292 328 H HN 0.000 nan 8.280 nan 0.000 0.496