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 2wfy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.286 0.000 1.302 2 E N 0.972 121.162 120.200 -0.017 0.000 2.331 2 E HA -0.059 4.291 4.350 -0.001 0.000 0.199 2 E C 1.134 177.692 176.600 -0.071 0.000 1.008 2 E CA 1.249 57.628 56.400 -0.035 0.000 0.843 2 E CB -0.319 29.359 29.700 -0.037 0.000 0.761 2 E HN 0.430 nan 8.360 nan 0.000 0.507 3 N N -0.169 118.450 118.700 -0.136 0.000 2.398 3 N HA 0.054 4.793 4.740 -0.001 0.000 0.188 3 N C -0.696 174.539 175.510 -0.459 0.000 1.122 3 N CA 0.361 53.226 53.050 -0.309 0.000 0.866 3 N CB 0.225 38.465 38.487 -0.412 0.000 0.970 3 N HN 0.094 nan 8.380 nan 0.000 0.462 4 F N 0.738 120.636 119.950 -0.086 0.000 2.443 4 F HA 0.370 4.896 4.527 -0.001 0.000 0.335 4 F C 0.632 176.386 175.800 -0.077 0.000 1.104 4 F CA -0.807 57.145 58.000 -0.079 0.000 1.013 4 F CB 1.609 40.551 39.000 -0.097 0.000 1.136 4 F HN -0.268 nan 8.300 nan 0.000 0.470 5 Q N 3.750 123.617 119.800 0.112 0.000 2.331 5 Q HA 0.279 4.618 4.340 -0.001 0.000 0.267 5 Q C -0.951 175.074 176.000 0.041 0.000 1.006 5 Q CA -0.871 54.958 55.803 0.043 0.000 0.818 5 Q CB 1.491 30.230 28.738 0.003 0.000 1.276 5 Q HN 0.597 nan 8.270 nan 0.000 0.450 6 K N 2.682 123.080 120.400 -0.004 0.000 2.379 6 K HA 0.078 4.398 4.320 -0.001 0.000 0.284 6 K C 0.436 177.040 176.600 0.007 0.000 1.044 6 K CA -0.155 56.117 56.287 -0.026 0.000 0.974 6 K CB 1.229 33.632 32.500 -0.162 0.000 0.962 6 K HN 0.456 nan 8.250 nan 0.000 0.474 7 V N 2.386 122.323 119.914 0.038 0.000 2.521 7 V HA -0.043 4.076 4.120 -0.001 0.000 0.239 7 V C 0.510 176.643 176.094 0.066 0.000 1.053 7 V CA 1.040 63.356 62.300 0.026 0.000 1.073 7 V CB -0.061 31.751 31.823 -0.019 0.000 0.746 7 V HN 0.931 nan 8.190 nan 0.000 0.476 8 E N -0.044 120.232 120.200 0.126 0.000 2.388 8 E HA 0.230 4.580 4.350 -0.001 0.000 0.281 8 E C -1.152 175.583 176.600 0.224 0.000 1.046 8 E CA -0.832 55.667 56.400 0.165 0.000 0.825 8 E CB 1.544 31.291 29.700 0.079 0.000 1.243 8 E HN 0.082 nan 8.360 nan 0.000 0.438 9 K N 2.627 123.120 120.400 0.155 0.000 2.453 9 K HA 0.091 4.411 4.320 -0.001 0.000 0.280 9 K C 0.885 177.421 176.600 -0.107 0.000 1.045 9 K CA 0.333 56.520 56.287 -0.167 0.000 1.059 9 K CB 0.122 32.547 32.500 -0.124 0.000 0.901 9 K HN 0.553 nan 8.250 nan 0.000 0.475 10 I N 1.373 121.860 120.570 -0.140 0.000 3.974 10 I HA 0.422 4.592 4.170 -0.001 0.000 0.334 10 I C 0.556 176.625 176.117 -0.081 0.000 1.437 10 I CA -0.308 60.964 61.300 -0.047 0.000 1.113 10 I CB -0.080 37.953 38.000 0.056 0.000 1.063 10 I HN 0.759 nan 8.210 nan 0.000 0.400 11 G N 1.889 110.607 108.800 -0.136 0.000 2.331 11 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.402 11 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.402 11 G C -1.606 173.215 174.900 -0.132 0.000 1.275 11 G CA -0.707 44.325 45.100 -0.112 0.000 1.003 11 G HN 0.373 nan 8.290 nan 0.000 0.500 12 E N -0.774 119.366 120.200 -0.100 0.000 2.202 12 E HA 0.759 5.109 4.350 -0.001 0.000 0.272 12 E C 0.543 177.089 176.600 -0.090 0.000 0.951 12 E CA 0.490 56.837 56.400 -0.089 0.000 0.813 12 E CB 1.460 31.118 29.700 -0.069 0.000 1.151 12 E HN 1.392 nan 8.360 nan 0.000 0.398 13 G N 0.600 109.347 108.800 -0.088 0.000 2.815 13 G HA2 0.172 4.131 3.960 -0.001 0.000 0.305 13 G HA3 0.172 4.131 3.960 -0.001 0.000 0.305 13 G C 0.295 175.098 174.900 -0.161 0.000 1.277 13 G CA 0.098 45.124 45.100 -0.123 0.000 0.795 13 G HN 0.474 nan 8.290 nan 0.000 0.528 14 T N -0.112 114.262 114.554 -0.300 0.000 2.759 14 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 14 T C 1.367 175.822 174.700 -0.409 0.000 1.042 14 T CA 1.826 63.656 62.100 -0.450 0.000 1.140 14 T CB -0.305 68.083 68.868 -0.800 0.000 0.864 14 T HN 0.373 nan 8.240 nan 0.000 0.455 15 Y N 1.403 121.700 120.300 -0.006 0.000 2.607 15 Y HA 0.525 5.074 4.550 -0.001 0.000 0.266 15 Y C 1.570 177.465 175.900 -0.008 0.000 1.178 15 Y CA -0.516 57.584 58.100 -0.000 0.000 1.226 15 Y CB -0.206 38.264 38.460 0.016 0.000 1.144 15 Y HN 0.451 nan 8.280 nan 0.000 0.528 16 G N -0.326 108.515 108.800 0.069 0.000 2.445 16 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.212 16 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.212 16 G C -0.967 173.941 174.900 0.013 0.000 1.217 16 G CA -0.710 44.414 45.100 0.040 0.000 1.002 16 G HN -0.014 nan 8.290 nan 0.000 0.574 17 V N 0.405 120.321 119.914 0.004 0.000 2.686 17 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 17 V C 0.825 176.842 176.094 -0.128 0.000 1.055 17 V CA -0.305 61.930 62.300 -0.108 0.000 1.050 17 V CB 1.309 33.030 31.823 -0.170 0.000 0.984 17 V HN 0.926 nan 8.190 nan 0.000 0.482 18 V N 4.679 124.439 119.914 -0.257 0.000 2.448 18 V HA 0.464 4.584 4.120 -0.001 0.000 0.295 18 V C -0.942 174.983 176.094 -0.283 0.000 1.025 18 V CA -0.700 61.525 62.300 -0.126 0.000 0.859 18 V CB 1.326 33.107 31.823 -0.069 0.000 0.988 18 V HN 0.715 nan 8.190 nan 0.000 0.431 19 Y N 2.420 122.767 120.300 0.078 0.000 2.409 19 Y HA 0.473 5.023 4.550 -0.001 0.000 0.339 19 Y C 0.400 176.342 175.900 0.070 0.000 1.033 19 Y CA -0.745 57.393 58.100 0.064 0.000 1.094 19 Y CB 1.655 40.148 38.460 0.054 0.000 1.210 19 Y HN 0.485 nan 8.280 nan 0.000 0.456 20 K N 2.168 122.680 120.400 0.187 0.000 2.322 20 K HA 0.706 5.025 4.320 -0.001 0.000 0.283 20 K C -0.931 175.697 176.600 0.045 0.000 1.042 20 K CA -0.064 56.244 56.287 0.036 0.000 0.958 20 K CB 0.341 32.764 32.500 -0.127 0.000 0.984 20 K HN 0.835 nan 8.250 nan 0.000 0.473 21 A N 3.969 126.799 122.820 0.017 0.000 2.594 21 A HA 0.640 4.959 4.320 -0.001 0.000 0.291 21 A C -1.567 176.071 177.584 0.090 0.000 1.105 21 A CA -1.103 50.977 52.037 0.071 0.000 0.694 21 A CB 1.302 20.368 19.000 0.110 0.000 1.291 21 A HN 0.893 nan 8.150 nan 0.000 0.410 22 R N 1.164 121.734 120.500 0.118 0.000 2.686 22 R HA 0.507 4.846 4.340 -0.001 0.000 0.283 22 R C -0.957 175.378 176.300 0.058 0.000 0.978 22 R CA -0.894 55.266 56.100 0.099 0.000 0.897 22 R CB 1.293 31.598 30.300 0.009 0.000 1.192 22 R HN 0.571 nan 8.270 nan 0.000 0.457 23 N N 2.287 120.975 118.700 -0.021 0.000 2.434 23 N HA -0.037 4.702 4.740 -0.001 0.000 0.268 23 N C 0.013 175.405 175.510 -0.197 0.000 1.256 23 N CA 0.300 53.167 53.050 -0.304 0.000 0.914 23 N CB 0.914 39.245 38.487 -0.259 0.000 1.088 23 N HN 0.634 nan 8.380 nan 0.000 0.478 24 K N 3.374 123.640 120.400 -0.224 0.000 2.439 24 K HA 0.008 4.328 4.320 -0.001 0.000 0.197 24 K C 1.320 177.845 176.600 -0.124 0.000 1.041 24 K CA 0.723 56.927 56.287 -0.139 0.000 0.970 24 K CB 0.396 32.824 32.500 -0.121 0.000 0.773 24 K HN 0.537 nan 8.250 nan 0.000 0.479 25 L N -0.048 121.082 121.223 -0.156 0.000 2.298 25 L HA -0.011 4.329 4.340 -0.001 0.000 0.209 25 L C 2.178 178.995 176.870 -0.088 0.000 1.084 25 L CA 1.016 55.787 54.840 -0.115 0.000 0.816 25 L CB -0.138 41.845 42.059 -0.127 0.000 0.967 25 L HN 0.229 nan 8.230 nan 0.000 0.460 26 T N -5.108 109.390 114.554 -0.094 0.000 2.969 26 T HA 0.289 4.639 4.350 -0.001 0.000 0.250 26 T C 1.449 176.123 174.700 -0.044 0.000 1.021 26 T CA 0.563 62.627 62.100 -0.060 0.000 1.003 26 T CB 0.987 69.822 68.868 -0.054 0.000 1.040 26 T HN 0.324 nan 8.240 nan 0.000 0.492 27 G N 1.649 110.417 108.800 -0.053 0.000 2.176 27 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.253 27 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.253 27 G C -0.157 174.737 174.900 -0.009 0.000 0.979 27 G CA 0.216 45.297 45.100 -0.032 0.000 0.641 27 G HN 0.871 nan 8.290 nan 0.000 0.530 28 E N 0.447 120.648 120.200 0.002 0.000 2.360 28 E HA 0.418 4.767 4.350 -0.001 0.000 0.269 28 E C 0.405 177.049 176.600 0.073 0.000 1.022 28 E CA -0.353 56.074 56.400 0.044 0.000 0.887 28 E CB 0.749 30.486 29.700 0.061 0.000 0.990 28 E HN 0.192 nan 8.360 nan 0.000 0.426 29 V N 4.285 124.246 119.914 0.077 0.000 2.617 29 V HA 0.496 4.615 4.120 -0.001 0.000 0.298 29 V C -0.034 176.148 176.094 0.146 0.000 1.048 29 V CA -0.599 61.730 62.300 0.048 0.000 0.964 29 V CB 1.591 33.390 31.823 -0.039 0.000 1.004 29 V HN 0.524 nan 8.190 nan 0.000 0.466 30 V N 1.852 121.842 119.914 0.127 0.000 3.077 30 V HA 0.722 4.841 4.120 -0.001 0.000 0.299 30 V C -0.491 175.733 176.094 0.217 0.000 1.276 30 V CA -0.465 61.959 62.300 0.208 0.000 0.993 30 V CB 2.420 34.357 31.823 0.190 0.000 1.076 30 V HN 1.070 nan 8.190 nan 0.000 0.434 31 A N 5.360 128.358 122.820 0.297 0.000 2.280 31 A HA 0.769 5.088 4.320 -0.001 0.000 0.320 31 A C -0.707 177.031 177.584 0.256 0.000 1.366 31 A CA -0.336 51.876 52.037 0.292 0.000 0.938 31 A CB 0.141 19.316 19.000 0.292 0.000 1.157 31 A HN 0.753 nan 8.150 nan 0.000 0.536 32 L N 2.650 123.989 121.223 0.192 0.000 2.281 32 L HA 0.302 4.641 4.340 -0.001 0.000 0.285 32 L C 0.250 177.275 176.870 0.258 0.000 1.074 32 L CA -0.146 54.799 54.840 0.176 0.000 0.817 32 L CB 0.956 43.102 42.059 0.145 0.000 1.168 32 L HN 0.636 nan 8.230 nan 0.000 0.434 33 K N 3.373 123.943 120.400 0.282 0.000 2.206 33 K HA 0.386 4.705 4.320 -0.001 0.000 0.264 33 K C -0.681 175.981 176.600 0.103 0.000 0.967 33 K CA -0.567 55.869 56.287 0.249 0.000 0.844 33 K CB 1.648 34.385 32.500 0.394 0.000 1.099 33 K HN 0.277 nan 8.250 nan 0.000 0.441 34 K N 3.895 124.327 120.400 0.054 0.000 2.425 34 K HA 0.379 4.699 4.320 -0.001 0.000 0.259 34 K C -1.109 175.406 176.600 -0.140 0.000 0.978 34 K CA -0.449 55.745 56.287 -0.154 0.000 0.883 34 K CB 0.717 33.167 32.500 -0.084 0.000 1.110 34 K HN 0.480 nan 8.250 nan 0.000 0.436 35 I N 3.709 124.131 120.570 -0.247 0.000 2.331 35 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 35 I C 0.086 176.099 176.117 -0.174 0.000 0.998 35 I CA -0.700 60.505 61.300 -0.158 0.000 1.267 35 I CB 1.388 39.281 38.000 -0.179 0.000 1.386 35 I HN 0.344 nan 8.210 nan 0.000 0.476 36 R N 6.161 126.605 120.500 -0.093 0.000 2.220 36 R HA 0.338 4.677 4.340 -0.001 0.000 0.340 36 R C -0.479 175.794 176.300 -0.046 0.000 1.076 36 R CA -0.201 55.854 56.100 -0.075 0.000 0.920 36 R CB 0.357 30.634 30.300 -0.037 0.000 1.062 36 R HN 0.586 nan 8.270 nan 0.000 0.469 37 L N 4.293 125.486 121.223 -0.049 0.000 2.376 37 L HA 0.060 4.399 4.340 -0.001 0.000 0.250 37 L C -0.265 176.600 176.870 -0.008 0.000 1.335 37 L CA -0.205 54.620 54.840 -0.024 0.000 1.214 37 L CB -0.315 41.732 42.059 -0.019 0.000 1.395 37 L HN 0.504 nan 8.230 nan 0.000 0.424 38 D N 0.963 121.361 120.400 -0.004 0.000 2.554 38 D HA -0.118 4.521 4.640 -0.001 0.000 0.251 38 D C 1.426 177.730 176.300 0.006 0.000 1.213 38 D CA 0.462 54.464 54.000 0.003 0.000 0.900 38 D CB 1.233 42.037 40.800 0.007 0.000 1.135 38 D HN 0.296 nan 8.370 nan 0.000 0.522 39 T N 1.951 116.510 114.554 0.007 0.000 2.929 39 T HA -0.214 4.136 4.350 -0.001 0.000 0.271 39 T C 1.435 176.141 174.700 0.010 0.000 1.085 39 T CA 1.288 63.393 62.100 0.009 0.000 1.125 39 T CB 0.168 69.041 68.868 0.009 0.000 0.874 39 T HN 0.309 nan 8.240 nan 0.000 0.494 40 E N 0.003 120.209 120.200 0.009 0.000 2.452 40 E HA 0.082 4.432 4.350 -0.001 0.000 0.197 40 E C 1.508 178.114 176.600 0.011 0.000 1.022 40 E CA 0.467 56.872 56.400 0.010 0.000 0.890 40 E CB 0.351 30.056 29.700 0.009 0.000 0.918 40 E HN 0.690 nan 8.360 nan 0.000 0.496 41 T N -1.793 112.768 114.554 0.012 0.000 4.030 41 T HA 0.195 4.545 4.350 -0.001 0.000 0.282 41 T C 0.967 175.676 174.700 0.015 0.000 1.102 41 T CA -0.254 61.855 62.100 0.014 0.000 1.138 41 T CB -0.054 68.824 68.868 0.016 0.000 2.308 41 T HN -0.141 nan 8.240 nan 0.000 0.456 42 E N 0.732 120.943 120.200 0.018 0.000 2.603 42 E HA 0.381 4.730 4.350 -0.001 0.000 0.211 42 E C 0.995 177.608 176.600 0.021 0.000 0.995 42 E CA 0.293 56.704 56.400 0.019 0.000 0.990 42 E CB 0.548 30.261 29.700 0.021 0.000 1.036 42 E HN 0.935 nan 8.360 nan 0.000 0.475 43 G N 0.998 109.809 108.800 0.019 0.000 2.568 43 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.222 43 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.222 43 G C -0.130 174.783 174.900 0.020 0.000 1.321 43 G CA -0.422 44.690 45.100 0.019 0.000 0.893 43 G HN 0.047 nan 8.290 nan 0.000 0.569 44 V N 3.851 123.778 119.914 0.021 0.000 2.458 44 V HA 0.310 4.430 4.120 -0.001 0.000 0.287 44 V C -0.820 175.297 176.094 0.037 0.000 1.009 44 V CA -0.004 62.307 62.300 0.019 0.000 1.091 44 V CB 0.448 32.282 31.823 0.018 0.000 0.960 44 V HN 0.706 nan 8.190 nan 0.000 0.476 45 P HA 0.066 nan 4.420 nan 0.000 0.269 45 P C 1.019 178.375 177.300 0.093 0.000 1.215 45 P CA -0.008 63.140 63.100 0.081 0.000 0.780 45 P CB 0.672 32.446 31.700 0.123 0.000 0.898 46 S N 0.516 116.268 115.700 0.088 0.000 2.419 46 S HA -0.175 4.294 4.470 -0.001 0.000 0.233 46 S C 1.736 176.408 174.600 0.119 0.000 1.016 46 S CA 1.809 60.063 58.200 0.090 0.000 0.974 46 S CB -1.774 61.472 63.200 0.077 0.000 0.786 46 S HN 0.669 nan 8.310 nan 0.000 0.492 47 T N 0.677 115.320 114.554 0.148 0.000 2.684 47 T HA 0.010 4.359 4.350 -0.001 0.000 0.267 47 T C 2.056 176.927 174.700 0.285 0.000 1.036 47 T CA 1.375 63.591 62.100 0.193 0.000 1.148 47 T CB -1.171 67.797 68.868 0.167 0.000 0.863 47 T HN 0.607 nan 8.240 nan 0.000 0.436 48 A N 1.761 124.762 122.820 0.302 0.000 1.902 48 A HA 0.061 4.381 4.320 -0.001 0.000 0.217 48 A C 2.472 180.111 177.584 0.092 0.000 1.181 48 A CA 1.394 53.518 52.037 0.145 0.000 0.623 48 A CB -0.782 18.200 19.000 -0.031 0.000 0.818 48 A HN 0.492 nan 8.150 nan 0.000 0.443 49 I N -0.424 120.198 120.570 0.087 0.000 2.208 49 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 49 I C 2.607 178.771 176.117 0.079 0.000 1.097 49 I CA 1.637 62.977 61.300 0.067 0.000 1.363 49 I CB -1.102 36.936 38.000 0.063 0.000 1.051 49 I HN 0.349 nan 8.210 nan 0.000 0.413 50 R N 0.339 120.902 120.500 0.105 0.000 2.062 50 R HA -0.162 4.178 4.340 -0.001 0.000 0.229 50 R C 2.234 178.614 176.300 0.133 0.000 1.128 50 R CA 1.327 57.495 56.100 0.114 0.000 0.960 50 R CB -0.286 30.085 30.300 0.119 0.000 0.855 50 R HN 0.367 nan 8.270 nan 0.000 0.432 51 E N 0.859 121.166 120.200 0.178 0.000 2.072 51 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 51 E C 1.733 178.401 176.600 0.113 0.000 0.985 51 E CA 1.209 57.740 56.400 0.218 0.000 0.801 51 E CB -0.006 29.903 29.700 0.349 0.000 0.750 51 E HN 0.275 nan 8.360 nan 0.000 0.452 52 I N 0.980 121.591 120.570 0.070 0.000 2.202 52 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 52 I C 2.619 178.733 176.117 -0.004 0.000 1.091 52 I CA 1.292 62.591 61.300 -0.002 0.000 1.368 52 I CB -0.374 37.609 38.000 -0.029 0.000 1.058 52 I HN 0.190 nan 8.210 nan 0.000 0.410 53 S N 1.432 117.144 115.700 0.020 0.000 2.368 53 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 53 S C 1.986 176.591 174.600 0.007 0.000 1.029 53 S CA 0.882 59.092 58.200 0.016 0.000 0.988 53 S CB -0.869 62.349 63.200 0.030 0.000 0.838 53 S HN 0.372 nan 8.310 nan 0.000 0.462 54 L N 0.132 121.366 121.223 0.017 0.000 2.072 54 L HA 0.031 4.370 4.340 -0.001 0.000 0.205 54 L C 2.503 179.312 176.870 -0.101 0.000 1.079 54 L CA 0.564 55.402 54.840 -0.003 0.000 0.752 54 L CB -0.642 41.458 42.059 0.069 0.000 0.906 54 L HN 0.251 nan 8.230 nan 0.000 0.436 55 L N 0.784 121.918 121.223 -0.149 0.000 2.131 55 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 55 L C 2.581 179.373 176.870 -0.130 0.000 1.092 55 L CA 1.770 56.477 54.840 -0.221 0.000 0.759 55 L CB -0.828 41.133 42.059 -0.164 0.000 0.903 55 L HN 0.374 nan 8.230 nan 0.000 0.435 56 K N -1.098 119.254 120.400 -0.080 0.000 2.366 56 K HA -0.097 4.223 4.320 -0.001 0.000 0.198 56 K C 1.523 178.103 176.600 -0.032 0.000 1.044 56 K CA 1.036 57.289 56.287 -0.055 0.000 0.973 56 K CB -0.112 32.363 32.500 -0.042 0.000 0.767 56 K HN 0.344 nan 8.250 nan 0.000 0.475 57 E N 0.749 120.933 120.200 -0.025 0.000 2.230 57 E HA 0.071 4.420 4.350 -0.001 0.000 0.192 57 E C -0.012 176.595 176.600 0.011 0.000 0.987 57 E CA 0.186 56.588 56.400 0.004 0.000 0.841 57 E CB 0.205 29.917 29.700 0.020 0.000 0.783 57 E HN 0.293 nan 8.360 nan 0.000 0.481 58 L N 2.563 123.769 121.223 -0.029 0.000 2.270 58 L HA 0.227 4.567 4.340 -0.001 0.000 0.286 58 L C -0.060 176.784 176.870 -0.042 0.000 1.059 58 L CA -0.349 54.500 54.840 0.015 0.000 0.839 58 L CB 0.333 42.341 42.059 -0.085 0.000 1.221 58 L HN -0.022 nan 8.230 nan 0.000 0.431 59 N N 3.542 122.228 118.700 -0.023 0.000 2.483 59 N HA 0.324 5.063 4.740 -0.001 0.000 0.267 59 N C -1.509 173.778 175.510 -0.371 0.000 0.998 59 N CA -0.466 52.501 53.050 -0.139 0.000 0.918 59 N CB 1.189 39.641 38.487 -0.058 0.000 1.215 59 N HN 0.648 nan 8.380 nan 0.000 0.500 60 H N 2.595 121.374 119.070 -0.485 0.000 3.121 60 H HA 0.276 4.831 4.556 -0.001 0.000 0.337 60 H C -2.183 172.946 175.328 -0.332 0.000 1.198 60 H CA -0.711 54.970 56.048 -0.613 0.000 1.274 60 H CB 1.770 30.914 29.762 -1.029 0.000 1.954 60 H HN 0.290 nan 8.280 nan 0.000 0.531 61 P HA -0.082 nan 4.420 nan 0.000 0.220 61 P C -0.338 176.878 177.300 -0.140 0.000 1.144 61 P CA 1.396 64.291 63.100 -0.341 0.000 0.800 61 P CB 0.172 31.621 31.700 -0.417 0.000 0.772 62 N N -1.165 117.574 118.700 0.065 0.000 2.328 62 N HA 0.267 5.006 4.740 -0.001 0.000 0.247 62 N C -0.320 175.234 175.510 0.073 0.000 1.165 62 N CA -0.076 53.025 53.050 0.086 0.000 0.873 62 N CB 0.336 38.874 38.487 0.086 0.000 1.125 62 N HN 0.111 nan 8.380 nan 0.000 0.513 63 I N 0.714 121.314 120.570 0.050 0.000 2.569 63 I HA 0.274 4.444 4.170 -0.001 0.000 0.290 63 I C -0.069 176.063 176.117 0.024 0.000 1.088 63 I CA -1.483 59.851 61.300 0.055 0.000 1.047 63 I CB 2.143 40.138 38.000 -0.007 0.000 1.237 63 I HN -0.185 nan 8.210 nan 0.000 0.421 64 V N 2.664 122.624 119.914 0.076 0.000 2.763 64 V HA 0.161 4.280 4.120 -0.001 0.000 0.306 64 V C 0.215 176.359 176.094 0.082 0.000 1.059 64 V CA -0.458 61.896 62.300 0.091 0.000 1.138 64 V CB -0.041 31.886 31.823 0.174 0.000 0.940 64 V HN 0.664 nan 8.190 nan 0.000 0.489 65 K N 3.205 123.649 120.400 0.073 0.000 2.276 65 K HA 0.471 4.790 4.320 -0.001 0.000 0.285 65 K C -0.592 176.030 176.600 0.037 0.000 1.062 65 K CA -0.512 55.790 56.287 0.024 0.000 0.918 65 K CB 1.134 33.638 32.500 0.007 0.000 1.055 65 K HN 0.689 nan 8.250 nan 0.000 0.477 66 L N 5.911 127.094 121.223 -0.066 0.000 2.283 66 L HA 0.152 4.492 4.340 -0.001 0.000 0.287 66 L C 0.222 176.985 176.870 -0.177 0.000 1.073 66 L CA 0.466 55.153 54.840 -0.254 0.000 0.822 66 L CB 0.313 42.178 42.059 -0.323 0.000 1.186 66 L HN 0.795 nan 8.230 nan 0.000 0.436 67 L N 2.767 123.894 121.223 -0.160 0.000 2.127 67 L HA 0.206 4.546 4.340 -0.001 0.000 0.203 67 L C 0.135 176.959 176.870 -0.076 0.000 1.080 67 L CA 0.653 55.449 54.840 -0.073 0.000 0.768 67 L CB -0.043 42.009 42.059 -0.013 0.000 0.924 67 L HN 0.648 nan 8.230 nan 0.000 0.444 68 D N -2.126 118.197 120.400 -0.128 0.000 2.654 68 D HA 0.345 4.984 4.640 -0.001 0.000 0.231 68 D C -1.430 174.778 176.300 -0.153 0.000 1.239 68 D CA -0.213 53.731 54.000 -0.094 0.000 0.790 68 D CB 2.712 43.498 40.800 -0.024 0.000 1.480 68 D HN -0.370 nan 8.370 nan 0.000 0.442 69 V N 3.259 123.102 119.914 -0.118 0.000 2.409 69 V HA 0.521 4.641 4.120 -0.001 0.000 0.291 69 V C 0.026 176.012 176.094 -0.181 0.000 1.020 69 V CA -0.576 61.613 62.300 -0.185 0.000 0.848 69 V CB 1.444 33.140 31.823 -0.212 0.000 0.990 69 V HN 0.430 nan 8.190 nan 0.000 0.430 70 I N 4.843 125.310 120.570 -0.171 0.000 2.362 70 I HA 0.434 4.603 4.170 -0.001 0.000 0.289 70 I C -0.326 175.731 176.117 -0.100 0.000 0.994 70 I CA -0.514 60.745 61.300 -0.069 0.000 1.158 70 I CB 1.115 39.108 38.000 -0.012 0.000 1.315 70 I HN 0.553 nan 8.210 nan 0.000 0.451 71 H N 4.867 123.974 119.070 0.062 0.000 2.556 71 H HA 0.319 4.874 4.556 -0.001 0.000 0.310 71 H C 0.131 175.499 175.328 0.067 0.000 1.057 71 H CA -0.292 55.787 56.048 0.053 0.000 1.264 71 H CB 1.585 31.361 29.762 0.023 0.000 1.404 71 H HN 0.616 nan 8.280 nan 0.000 0.462 72 T N -1.152 113.504 114.554 0.171 0.000 2.876 72 T HA 0.103 4.453 4.350 -0.001 0.000 0.277 72 T C 1.287 176.047 174.700 0.100 0.000 0.997 72 T CA -0.825 61.354 62.100 0.131 0.000 0.966 72 T CB 1.946 70.894 68.868 0.133 0.000 1.312 72 T HN 0.622 nan 8.240 nan 0.000 0.598 73 E N 0.557 120.799 120.200 0.070 0.000 2.110 73 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 73 E C 0.960 177.584 176.600 0.039 0.000 0.988 73 E CA 1.832 58.261 56.400 0.049 0.000 0.804 73 E CB -0.103 29.619 29.700 0.037 0.000 0.745 73 E HN 0.762 nan 8.360 nan 0.000 0.458 74 N N -0.792 117.930 118.700 0.037 0.000 2.159 74 N HA 0.155 4.895 4.740 -0.001 0.000 0.217 74 N C -0.673 174.831 175.510 -0.010 0.000 1.223 74 N CA -0.152 52.907 53.050 0.016 0.000 0.896 74 N CB 0.774 39.270 38.487 0.016 0.000 1.064 74 N HN -0.143 nan 8.380 nan 0.000 0.518 75 K N 0.313 120.708 120.400 -0.008 0.000 2.464 75 K HA 0.414 4.734 4.320 -0.001 0.000 0.253 75 K C -1.873 174.662 176.600 -0.108 0.000 0.933 75 K CA -0.870 55.352 56.287 -0.108 0.000 0.801 75 K CB 2.421 34.819 32.500 -0.170 0.000 1.271 75 K HN -0.086 nan 8.250 nan 0.000 0.430 76 L N 3.823 124.910 121.223 -0.227 0.000 2.298 76 L HA 0.426 4.766 4.340 -0.001 0.000 0.284 76 L C -1.658 175.024 176.870 -0.314 0.000 1.013 76 L CA -0.315 54.399 54.840 -0.210 0.000 0.824 76 L CB 0.426 42.365 42.059 -0.201 0.000 1.221 76 L HN 0.460 nan 8.230 nan 0.000 0.418 77 Y N 4.919 125.113 120.300 -0.176 0.000 2.361 77 Y HA 0.577 5.126 4.550 -0.001 0.000 0.332 77 Y C -0.223 175.544 175.900 -0.220 0.000 1.101 77 Y CA -0.719 57.282 58.100 -0.165 0.000 1.137 77 Y CB 1.410 39.780 38.460 -0.150 0.000 1.207 77 Y HN 0.343 nan 8.280 nan 0.000 0.463 78 L N 4.043 125.237 121.223 -0.048 0.000 2.296 78 L HA 0.573 4.913 4.340 -0.001 0.000 0.286 78 L C -0.927 175.851 176.870 -0.153 0.000 1.023 78 L CA -1.066 53.668 54.840 -0.175 0.000 0.812 78 L CB 1.183 43.130 42.059 -0.186 0.000 1.223 78 L HN 0.309 nan 8.230 nan 0.000 0.421 79 V N 3.731 123.470 119.914 -0.293 0.000 2.328 79 V HA 0.400 4.519 4.120 -0.001 0.000 0.278 79 V C -0.276 175.667 176.094 -0.253 0.000 1.021 79 V CA -0.285 61.889 62.300 -0.210 0.000 0.838 79 V CB 0.888 32.573 31.823 -0.231 0.000 0.999 79 V HN 0.395 nan 8.190 nan 0.000 0.447 80 F N 2.475 122.430 119.950 0.008 0.000 2.470 80 F HA 0.471 4.997 4.527 -0.001 0.000 0.329 80 F C 0.945 176.785 175.800 0.066 0.000 1.072 80 F CA -0.934 57.088 58.000 0.037 0.000 0.989 80 F CB 1.227 40.260 39.000 0.055 0.000 1.193 80 F HN 0.633 nan 8.300 nan 0.000 0.481 81 E N 1.491 121.840 120.200 0.248 0.000 2.436 81 E HA 0.017 4.367 4.350 -0.001 0.000 0.262 81 E C -1.192 175.550 176.600 0.236 0.000 1.063 81 E CA -0.352 56.167 56.400 0.198 0.000 0.944 81 E CB 0.702 30.475 29.700 0.123 0.000 0.950 81 E HN 0.543 nan 8.360 nan 0.000 0.444 82 F N 2.518 122.523 119.950 0.092 0.000 2.404 82 F HA 0.422 4.948 4.527 -0.001 0.000 0.345 82 F C -1.038 174.795 175.800 0.055 0.000 1.110 82 F CA -0.710 57.335 58.000 0.075 0.000 1.130 82 F CB 0.613 39.659 39.000 0.077 0.000 1.129 82 F HN 0.330 nan 8.300 nan 0.000 0.500 83 L N 6.455 127.158 121.223 -0.866 0.000 2.410 83 L HA 0.250 4.590 4.340 -0.001 0.000 0.270 83 L C 0.684 176.946 176.870 -1.014 0.000 0.983 83 L CA -0.952 53.451 54.840 -0.727 0.000 0.822 83 L CB 1.651 43.510 42.059 -0.334 0.000 1.285 83 L HN 0.719 nan 8.230 nan 0.000 0.409 84 H N 2.399 121.012 119.070 -0.763 0.000 2.266 84 H HA -0.230 4.325 4.556 -0.001 0.000 0.286 84 H C 0.364 175.542 175.328 -0.250 0.000 1.102 84 H CA 2.710 58.518 56.048 -0.399 0.000 1.182 84 H CB 0.328 29.991 29.762 -0.165 0.000 1.345 84 H HN 0.693 nan 8.280 nan 0.000 0.485 85 Q N -0.885 118.753 119.800 -0.270 0.000 2.814 85 Q HA 0.288 4.627 4.340 -0.001 0.000 0.322 85 Q C -1.439 174.466 176.000 -0.158 0.000 0.861 85 Q CA -0.587 55.080 55.803 -0.226 0.000 0.773 85 Q CB 1.621 30.245 28.738 -0.190 0.000 1.423 85 Q HN 0.366 nan 8.270 nan 0.000 0.495 86 D N -0.424 119.912 120.400 -0.105 0.000 2.440 86 D HA 0.272 4.911 4.640 -0.001 0.000 0.258 86 D C 0.671 176.958 176.300 -0.022 0.000 1.092 86 D CA -0.867 53.077 54.000 -0.094 0.000 1.016 86 D CB 1.059 41.803 40.800 -0.093 0.000 1.141 86 D HN 0.523 nan 8.370 nan 0.000 0.552 87 L N -0.294 120.908 121.223 -0.035 0.000 2.017 87 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 87 L C 2.318 179.263 176.870 0.124 0.000 1.073 87 L CA 1.334 56.210 54.840 0.061 0.000 0.745 87 L CB -0.297 41.760 42.059 -0.004 0.000 0.894 87 L HN 0.547 nan 8.230 nan 0.000 0.432 88 K N 0.376 120.811 120.400 0.059 0.000 2.044 88 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 88 K C 2.095 178.745 176.600 0.083 0.000 1.049 88 K CA 1.838 58.168 56.287 0.071 0.000 0.927 88 K CB -0.048 32.477 32.500 0.042 0.000 0.713 88 K HN 0.256 nan 8.250 nan 0.000 0.443 89 K N -0.570 119.875 120.400 0.075 0.000 2.147 89 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 89 K C 1.951 178.641 176.600 0.150 0.000 1.049 89 K CA 1.135 57.470 56.287 0.080 0.000 0.936 89 K CB -0.214 32.314 32.500 0.046 0.000 0.722 89 K HN 0.069 nan 8.250 nan 0.000 0.446 90 F N 1.169 121.136 119.950 0.029 0.000 2.186 90 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 90 F C 1.797 177.643 175.800 0.077 0.000 1.090 90 F CA 1.385 59.425 58.000 0.067 0.000 1.307 90 F CB -0.063 38.993 39.000 0.093 0.000 1.019 90 F HN -0.072 nan 8.300 nan 0.000 0.489 91 M N -0.225 119.411 119.600 0.061 0.000 2.132 91 M HA -0.181 4.298 4.480 -0.001 0.000 0.263 91 M C 1.694 177.962 176.300 -0.053 0.000 1.065 91 M CA 1.633 56.914 55.300 -0.033 0.000 1.122 91 M CB -0.511 32.128 32.600 0.065 0.000 1.365 91 M HN -0.027 nan 8.290 nan 0.000 0.411 92 D N 0.765 121.162 120.400 -0.005 0.000 2.144 92 D HA -0.062 4.577 4.640 -0.001 0.000 0.200 92 D C 1.932 178.215 176.300 -0.029 0.000 0.978 92 D CA 1.489 55.486 54.000 -0.005 0.000 0.833 92 D CB -0.237 40.575 40.800 0.021 0.000 0.961 92 D HN 0.350 nan 8.370 nan 0.000 0.470 93 A N 0.200 122.997 122.820 -0.039 0.000 2.209 93 A HA -0.009 4.310 4.320 -0.001 0.000 0.212 93 A C 2.068 179.580 177.584 -0.121 0.000 1.158 93 A CA 0.899 52.908 52.037 -0.047 0.000 0.742 93 A CB 0.019 19.022 19.000 0.004 0.000 0.790 93 A HN 0.088 nan 8.150 nan 0.000 0.472 94 S N -0.905 114.672 115.700 -0.205 0.000 2.540 94 S HA 0.470 4.939 4.470 -0.001 0.000 0.222 94 S C 0.921 175.448 174.600 -0.123 0.000 1.008 94 S CA 0.120 58.183 58.200 -0.229 0.000 0.939 94 S CB 0.131 63.060 63.200 -0.453 0.000 0.865 94 S HN 0.725 nan 8.310 nan 0.000 0.499 95 A N 1.558 124.329 122.820 -0.082 0.000 2.555 95 A HA 0.465 4.784 4.320 -0.001 0.000 0.233 95 A C 1.019 178.579 177.584 -0.040 0.000 1.060 95 A CA 0.626 52.634 52.037 -0.049 0.000 0.759 95 A CB -0.209 18.773 19.000 -0.030 0.000 0.995 95 A HN 1.088 nan 8.150 nan 0.000 0.506 96 L N 0.598 121.800 121.223 -0.035 0.000 2.121 96 L HA -0.266 4.074 4.340 -0.001 0.000 0.486 96 L C 1.502 178.352 176.870 -0.032 0.000 0.777 96 L CA 3.888 58.711 54.840 -0.030 0.000 3.338 96 L CB -1.759 40.286 42.059 -0.023 0.000 0.608 96 L HN 1.264 nan 8.230 nan 0.000 0.803 97 T N -1.243 113.288 114.554 -0.038 0.000 3.009 97 T HA 0.557 4.906 4.350 -0.001 0.000 0.258 97 T C 1.611 176.287 174.700 -0.040 0.000 1.063 97 T CA 1.235 63.311 62.100 -0.039 0.000 1.139 97 T CB -0.570 68.273 68.868 -0.041 0.000 0.890 97 T HN 2.406 nan 8.240 nan 0.000 0.471 98 G N 1.284 110.055 108.800 -0.049 0.000 2.722 98 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.686 98 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.686 98 G C -0.545 174.325 174.900 -0.050 0.000 1.282 98 G CA -0.583 44.491 45.100 -0.042 0.000 0.817 98 G HN 0.677 nan 8.290 nan 0.000 0.605 99 I N 3.023 123.570 120.570 -0.038 0.000 2.533 99 I HA 0.159 4.329 4.170 -0.001 0.000 0.284 99 I C -1.368 174.771 176.117 0.037 0.000 1.109 99 I CA -1.406 59.897 61.300 0.005 0.000 1.412 99 I CB 0.709 38.766 38.000 0.095 0.000 1.396 99 I HN 0.273 nan 8.210 nan 0.000 0.543 100 P HA -0.013 nan 4.420 nan 0.000 0.269 100 P C 0.740 178.059 177.300 0.032 0.000 1.209 100 P CA -0.390 62.723 63.100 0.022 0.000 0.776 100 P CB 0.769 32.477 31.700 0.013 0.000 0.876 101 L N 3.938 125.183 121.223 0.037 0.000 2.046 101 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 101 L C -0.741 176.155 176.870 0.044 0.000 1.077 101 L CA 2.539 57.420 54.840 0.069 0.000 0.747 101 L CB -2.450 39.652 42.059 0.070 0.000 0.896 101 L HN 0.359 nan 8.230 nan 0.000 0.432 102 P HA -0.153 nan 4.420 nan 0.000 0.220 102 P C 1.823 179.078 177.300 -0.074 0.000 1.148 102 P CA 0.868 63.940 63.100 -0.046 0.000 0.803 102 P CB 0.081 31.751 31.700 -0.051 0.000 0.782 103 L N -1.088 120.081 121.223 -0.091 0.000 2.209 103 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 103 L C 2.060 178.787 176.870 -0.239 0.000 1.094 103 L CA 1.281 55.974 54.840 -0.246 0.000 0.790 103 L CB -0.895 41.007 42.059 -0.261 0.000 0.932 103 L HN -0.147 nan 8.230 nan 0.000 0.447 104 I N -0.276 120.294 120.570 0.000 0.000 2.163 104 I HA -0.351 3.819 4.170 -0.001 0.000 0.243 104 I C 2.515 178.738 176.117 0.177 0.000 1.085 104 I CA 1.755 63.153 61.300 0.162 0.000 1.347 104 I CB -0.518 37.643 38.000 0.269 0.000 1.044 104 I HN 0.298 nan 8.210 nan 0.000 0.408 105 K N 0.619 121.099 120.400 0.133 0.000 2.097 105 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 105 K C 2.342 179.046 176.600 0.173 0.000 1.050 105 K CA 1.753 58.118 56.287 0.130 0.000 0.938 105 K CB -0.057 32.358 32.500 -0.143 0.000 0.718 105 K HN 0.176 nan 8.250 nan 0.000 0.442 106 S N -0.452 115.287 115.700 0.066 0.000 2.371 106 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 106 S C 1.865 176.615 174.600 0.251 0.000 1.029 106 S CA 0.616 58.881 58.200 0.108 0.000 0.978 106 S CB -0.354 62.839 63.200 -0.013 0.000 0.833 106 S HN 0.384 nan 8.310 nan 0.000 0.466 107 Y N 1.361 121.719 120.300 0.097 0.000 2.165 107 Y HA -0.025 4.524 4.550 -0.001 0.000 0.286 107 Y C 2.328 178.259 175.900 0.051 0.000 1.155 107 Y CA 0.712 58.849 58.100 0.061 0.000 1.164 107 Y CB -1.253 37.247 38.460 0.067 0.000 0.978 107 Y HN 0.326 nan 8.280 nan 0.000 0.513 108 L N -0.917 120.457 121.223 0.252 0.000 2.056 108 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 108 L C 2.227 179.159 176.870 0.103 0.000 1.078 108 L CA 1.410 56.334 54.840 0.141 0.000 0.749 108 L CB -1.146 40.934 42.059 0.035 0.000 0.901 108 L HN 0.102 nan 8.230 nan 0.000 0.433 109 F N 0.416 120.307 119.950 -0.100 0.000 2.069 109 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 109 F C 2.520 178.157 175.800 -0.273 0.000 1.113 109 F CA 2.177 59.863 58.000 -0.525 0.000 1.214 109 F CB -0.538 38.202 39.000 -0.433 0.000 0.978 109 F HN 0.227 nan 8.300 nan 0.000 0.474 110 Q N 0.003 119.748 119.800 -0.090 0.000 2.050 110 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 110 Q C 2.382 178.294 176.000 -0.147 0.000 0.980 110 Q CA 1.993 57.710 55.803 -0.143 0.000 0.840 110 Q CB -0.393 28.360 28.738 0.024 0.000 0.898 110 Q HN 0.457 nan 8.270 nan 0.000 0.424 111 L N 0.353 121.521 121.223 -0.091 0.000 2.079 111 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 111 L C 2.234 179.020 176.870 -0.139 0.000 1.081 111 L CA 0.907 55.684 54.840 -0.105 0.000 0.752 111 L CB -0.358 41.654 42.059 -0.077 0.000 0.896 111 L HN 0.276 nan 8.230 nan 0.000 0.433 112 L N -0.937 120.185 121.223 -0.169 0.000 2.275 112 L HA -0.201 4.138 4.340 -0.001 0.000 0.215 112 L C 2.546 179.279 176.870 -0.229 0.000 1.119 112 L CA 0.844 55.580 54.840 -0.175 0.000 0.790 112 L CB -0.220 41.735 42.059 -0.172 0.000 0.919 112 L HN 0.333 nan 8.230 nan 0.000 0.443 113 Q N -0.527 119.091 119.800 -0.303 0.000 2.123 113 Q HA -0.093 4.246 4.340 -0.001 0.000 0.199 113 Q C 2.177 178.014 176.000 -0.272 0.000 0.966 113 Q CA 1.423 57.071 55.803 -0.258 0.000 0.845 113 Q CB -0.086 28.498 28.738 -0.257 0.000 0.907 113 Q HN 0.494 nan 8.270 nan 0.000 0.439 114 G N 0.335 108.987 108.800 -0.247 0.000 2.394 114 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.214 114 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.214 114 G C 1.331 176.113 174.900 -0.197 0.000 1.176 114 G CA 0.258 45.174 45.100 -0.307 0.000 0.786 114 G HN 0.266 nan 8.290 nan 0.000 0.533 115 L N 0.605 121.715 121.223 -0.189 0.000 2.012 115 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 115 L C 3.398 180.057 176.870 -0.351 0.000 1.073 115 L CA 1.380 56.042 54.840 -0.296 0.000 0.748 115 L CB -0.379 41.501 42.059 -0.298 0.000 0.891 115 L HN 0.347 nan 8.230 nan 0.000 0.431 116 A N -0.614 122.095 122.820 -0.185 0.000 1.908 116 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 116 A C 2.105 179.707 177.584 0.031 0.000 1.181 116 A CA 1.609 53.612 52.037 -0.056 0.000 0.627 116 A CB -0.894 18.096 19.000 -0.017 0.000 0.818 116 A HN 0.421 nan 8.150 nan 0.000 0.445 117 F N 0.265 120.109 119.950 -0.176 0.000 2.134 117 F HA -0.251 4.275 4.527 -0.001 0.000 0.299 117 F C 2.562 178.391 175.800 0.047 0.000 1.097 117 F CA 1.687 59.624 58.000 -0.105 0.000 1.264 117 F CB -0.431 38.295 39.000 -0.457 0.000 1.001 117 F HN 0.324 nan 8.300 nan 0.000 0.479 118 C N -0.420 118.980 119.300 0.166 0.000 2.436 118 C HA -0.227 4.233 4.460 -0.001 0.000 0.277 118 C C 2.664 177.839 174.990 0.308 0.000 1.241 118 C CA 1.622 60.780 59.018 0.233 0.000 1.721 118 C CB -1.673 26.218 27.740 0.251 0.000 2.043 118 C HN 0.524 nan 8.230 nan 0.000 0.472 119 H N 0.505 119.700 119.070 0.208 0.000 2.423 119 H HA -0.108 4.447 4.556 -0.001 0.000 0.297 119 H C 2.310 177.729 175.328 0.152 0.000 1.075 119 H CA 1.422 57.628 56.048 0.262 0.000 1.342 119 H CB -0.046 29.846 29.762 0.218 0.000 1.395 119 H HN 0.586 nan 8.280 nan 0.000 0.530 120 S N -0.003 115.800 115.700 0.171 0.000 2.603 120 S HA -0.059 4.410 4.470 -0.001 0.000 0.220 120 S C 0.546 174.953 174.600 -0.321 0.000 0.967 120 S CA 0.232 58.403 58.200 -0.049 0.000 0.920 120 S CB -0.134 63.012 63.200 -0.089 0.000 0.773 120 S HN 0.441 nan 8.310 nan 0.000 0.529 121 H N 1.835 120.794 119.070 -0.185 0.000 2.472 121 H HA 0.374 4.929 4.556 -0.001 0.000 0.287 121 H C 0.270 175.476 175.328 -0.203 0.000 1.112 121 H CA -0.325 55.593 56.048 -0.217 0.000 1.021 121 H CB 0.052 29.657 29.762 -0.261 0.000 1.635 121 H HN 0.469 nan 8.280 nan 0.000 0.559 122 R N -1.459 118.873 120.500 -0.280 0.000 3.387 122 R HA -0.156 4.183 4.340 -0.001 0.000 0.254 122 R C -1.317 174.721 176.300 -0.435 0.000 1.006 122 R CA 0.539 56.159 56.100 -0.800 0.000 0.677 122 R CB -3.125 26.646 30.300 -0.882 0.000 1.063 122 R HN 0.098 nan 8.270 nan 0.000 0.453 123 V N 1.045 121.030 119.914 0.118 0.000 2.495 123 V HA 0.464 4.583 4.120 -0.001 0.000 0.298 123 V C 0.482 176.946 176.094 0.615 0.000 1.031 123 V CA -0.901 61.614 62.300 0.358 0.000 0.871 123 V CB 1.875 33.893 31.823 0.325 0.000 0.988 123 V HN 0.295 nan 8.190 nan 0.000 0.432 124 L N 3.889 125.421 121.223 0.514 0.000 2.289 124 L HA 0.459 4.799 4.340 -0.001 0.000 0.285 124 L C 1.422 178.406 176.870 0.190 0.000 1.049 124 L CA -0.539 54.493 54.840 0.320 0.000 0.804 124 L CB 1.180 43.295 42.059 0.093 0.000 1.195 124 L HN 0.751 nan 8.230 nan 0.000 0.428 125 H N 3.565 122.667 119.070 0.053 0.000 2.307 125 H HA -0.049 4.507 4.556 -0.001 0.000 0.303 125 H C 1.433 176.642 175.328 -0.200 0.000 1.073 125 H CA 2.001 57.928 56.048 -0.201 0.000 1.338 125 H CB 0.505 30.067 29.762 -0.333 0.000 1.389 125 H HN 0.685 nan 8.280 nan 0.000 0.503 126 R N -0.628 119.894 120.500 0.037 0.000 3.603 126 R HA -0.184 4.155 4.340 -0.001 0.000 0.479 126 R C -0.789 175.503 176.300 -0.014 0.000 0.745 126 R CA 1.316 57.355 56.100 -0.103 0.000 1.476 126 R CB -1.233 28.864 30.300 -0.339 0.000 2.147 126 R HN 0.440 nan 8.270 nan 0.000 0.447 127 D N 0.170 120.657 120.400 0.146 0.000 3.060 127 D HA 0.243 4.882 4.640 -0.001 0.000 0.326 127 D C -0.938 175.421 176.300 0.097 0.000 1.253 127 D CA -0.239 53.817 54.000 0.094 0.000 0.737 127 D CB 0.375 41.170 40.800 -0.008 0.000 1.260 127 D HN 0.148 nan 8.370 nan 0.000 0.542 128 L N 2.333 123.539 121.223 -0.029 0.000 2.319 128 L HA 0.416 4.756 4.340 -0.001 0.000 0.280 128 L C 0.407 177.099 176.870 -0.297 0.000 1.099 128 L CA 0.163 54.838 54.840 -0.274 0.000 0.828 128 L CB 0.555 42.448 42.059 -0.277 0.000 1.150 128 L HN 0.209 nan 8.230 nan 0.000 0.442 129 K N 2.183 122.351 120.400 -0.386 0.000 2.597 129 K HA 0.387 4.706 4.320 -0.001 0.000 0.282 129 K C -2.852 173.515 176.600 -0.388 0.000 0.975 129 K CA -1.575 54.328 56.287 -0.640 0.000 0.867 129 K CB 1.355 33.509 32.500 -0.576 0.000 1.465 129 K HN -0.083 nan 8.250 nan 0.000 0.417 130 P HA -0.223 nan 4.420 nan 0.000 0.217 130 P C 0.749 177.981 177.300 -0.113 0.000 1.151 130 P CA 1.638 64.650 63.100 -0.147 0.000 0.849 130 P CB 0.153 31.831 31.700 -0.036 0.000 0.787 131 Q N -1.517 118.215 119.800 -0.113 0.000 2.291 131 Q HA -0.070 4.270 4.340 -0.001 0.000 0.205 131 Q C 1.043 176.973 176.000 -0.116 0.000 0.970 131 Q CA 1.016 56.761 55.803 -0.098 0.000 0.876 131 Q CB -0.529 28.156 28.738 -0.088 0.000 0.935 131 Q HN 0.302 nan 8.270 nan 0.000 0.455 132 N N -0.549 118.068 118.700 -0.137 0.000 2.235 132 N HA 0.168 4.907 4.740 -0.001 0.000 0.209 132 N C -0.804 174.620 175.510 -0.144 0.000 1.122 132 N CA 0.186 53.161 53.050 -0.124 0.000 0.845 132 N CB 0.749 39.178 38.487 -0.098 0.000 1.004 132 N HN 0.170 nan 8.380 nan 0.000 0.499 133 L N 0.896 122.022 121.223 -0.162 0.000 2.341 133 L HA 0.551 4.891 4.340 -0.001 0.000 0.278 133 L C -0.484 176.279 176.870 -0.178 0.000 1.005 133 L CA -0.611 54.124 54.840 -0.175 0.000 0.818 133 L CB 2.009 43.949 42.059 -0.198 0.000 1.259 133 L HN -0.261 nan 8.230 nan 0.000 0.418 134 L N 4.620 125.731 121.223 -0.187 0.000 2.362 134 L HA 0.658 4.997 4.340 -0.001 0.000 0.271 134 L C -0.401 176.320 176.870 -0.249 0.000 1.002 134 L CA -0.713 54.007 54.840 -0.201 0.000 0.818 134 L CB 2.323 44.276 42.059 -0.177 0.000 1.298 134 L HN 0.561 nan 8.230 nan 0.000 0.420 135 I N -0.499 119.914 120.570 -0.262 0.000 2.693 135 I HA 0.631 4.801 4.170 -0.001 0.000 0.303 135 I C -0.757 175.249 176.117 -0.186 0.000 1.025 135 I CA -0.717 60.411 61.300 -0.287 0.000 1.086 135 I CB 2.010 39.766 38.000 -0.405 0.000 1.268 135 I HN 0.593 nan 8.210 nan 0.000 0.440 136 N N 1.194 119.806 118.700 -0.147 0.000 2.563 136 N HA 0.285 5.024 4.740 -0.001 0.000 0.288 136 N C 0.635 176.076 175.510 -0.114 0.000 1.246 136 N CA -0.147 52.840 53.050 -0.105 0.000 0.946 136 N CB 0.716 39.155 38.487 -0.080 0.000 1.213 136 N HN 0.767 nan 8.380 nan 0.000 0.578 137 T N -3.796 110.682 114.554 -0.127 0.000 3.160 137 T HA 0.106 4.456 4.350 -0.001 0.000 0.257 137 T C 0.292 174.944 174.700 -0.081 0.000 1.147 137 T CA 0.768 62.771 62.100 -0.162 0.000 1.064 137 T CB -0.252 68.497 68.868 -0.199 0.000 0.949 137 T HN 0.504 nan 8.240 nan 0.000 0.526 138 E N 0.619 120.789 120.200 -0.050 0.000 2.481 138 E HA 0.417 4.767 4.350 -0.001 0.000 0.198 138 E C 1.471 178.071 176.600 -0.001 0.000 1.027 138 E CA 0.512 56.899 56.400 -0.022 0.000 0.900 138 E CB 0.238 29.928 29.700 -0.016 0.000 0.993 138 E HN 0.569 nan 8.360 nan 0.000 0.482 139 G N -0.030 108.780 108.800 0.017 0.000 2.144 139 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 139 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 139 G C 0.341 175.335 174.900 0.157 0.000 0.988 139 G CA -0.064 45.089 45.100 0.089 0.000 0.659 139 G HN 0.474 nan 8.290 nan 0.000 0.522 140 A N -0.366 122.493 122.820 0.066 0.000 2.316 140 A HA 0.869 5.189 4.320 -0.001 0.000 0.284 140 A C 0.009 177.551 177.584 -0.069 0.000 1.115 140 A CA -0.029 52.023 52.037 0.024 0.000 0.812 140 A CB 1.083 20.066 19.000 -0.028 0.000 1.064 140 A HN 1.391 nan 8.150 nan 0.000 0.489 141 I N 0.449 120.941 120.570 -0.130 0.000 2.730 141 I HA 0.551 4.721 4.170 -0.001 0.000 0.298 141 I C -0.995 175.020 176.117 -0.169 0.000 1.089 141 I CA -0.651 60.470 61.300 -0.298 0.000 1.041 141 I CB 1.901 39.534 38.000 -0.612 0.000 1.235 141 I HN 0.683 nan 8.210 nan 0.000 0.423 142 K N 7.239 127.544 120.400 -0.159 0.000 2.469 142 K HA 0.507 4.827 4.320 -0.001 0.000 0.254 142 K C -1.471 175.094 176.600 -0.059 0.000 0.939 142 K CA -0.861 55.379 56.287 -0.078 0.000 0.812 142 K CB 2.509 34.981 32.500 -0.047 0.000 1.301 142 K HN 0.501 nan 8.250 nan 0.000 0.433 143 L N 1.902 123.130 121.223 0.009 0.000 2.416 143 L HA 0.423 4.762 4.340 -0.001 0.000 0.272 143 L C 0.309 177.320 176.870 0.236 0.000 1.161 143 L CA -0.038 54.831 54.840 0.048 0.000 0.845 143 L CB 0.633 42.761 42.059 0.115 0.000 1.119 143 L HN 0.788 nan 8.230 nan 0.000 0.464 144 A N 1.456 124.382 122.820 0.177 0.000 2.552 144 A HA 0.636 4.956 4.320 -0.001 0.000 0.288 144 A C -0.954 176.787 177.584 0.262 0.000 1.193 144 A CA -0.530 51.664 52.037 0.261 0.000 0.713 144 A CB 1.093 20.118 19.000 0.041 0.000 1.305 144 A HN 0.681 nan 8.150 nan 0.000 0.424 145 D N -1.297 119.218 120.400 0.192 0.000 3.133 145 D HA -0.134 4.505 4.640 -0.001 0.000 0.239 145 D C -0.578 175.707 176.300 -0.026 0.000 1.136 145 D CA 0.951 54.993 54.000 0.069 0.000 0.898 145 D CB -1.236 39.540 40.800 -0.040 0.000 0.959 145 D HN 0.428 nan 8.370 nan 0.000 0.415 146 F N -0.242 119.678 119.950 -0.050 0.000 2.660 146 F HA 0.309 4.835 4.527 -0.001 0.000 0.297 146 F C 2.232 177.974 175.800 -0.096 0.000 1.132 146 F CA 0.226 58.125 58.000 -0.169 0.000 1.372 146 F CB 0.396 39.380 39.000 -0.028 0.000 1.003 146 F HN 0.336 nan 8.300 nan 0.000 0.524 147 G N -0.035 108.790 108.800 0.042 0.000 2.462 147 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.220 147 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.220 147 G C 1.490 176.391 174.900 0.001 0.000 1.121 147 G CA 0.735 45.862 45.100 0.045 0.000 0.758 147 G HN 0.420 nan 8.290 nan 0.000 0.559 148 L N 0.190 121.353 121.223 -0.101 0.000 2.693 148 L HA 0.396 4.735 4.340 -0.001 0.000 0.235 148 L C 1.627 178.417 176.870 -0.132 0.000 1.127 148 L CA -0.417 54.361 54.840 -0.102 0.000 0.914 148 L CB 0.173 42.140 42.059 -0.154 0.000 1.193 148 L HN 0.201 nan 8.230 nan 0.000 0.502 149 A N 1.080 123.808 122.820 -0.153 0.000 2.520 149 A HA 0.334 4.653 4.320 -0.001 0.000 0.235 149 A C 0.077 177.691 177.584 0.049 0.000 1.065 149 A CA 0.412 52.405 52.037 -0.074 0.000 0.764 149 A CB 0.204 19.261 19.000 0.095 0.000 1.002 149 A HN 0.200 nan 8.150 nan 0.000 0.502 150 R N 0.173 120.725 120.500 0.087 0.000 2.621 150 R HA 0.558 4.897 4.340 -0.001 0.000 0.284 150 R C -0.495 175.925 176.300 0.201 0.000 0.998 150 R CA -0.288 55.890 56.100 0.130 0.000 0.895 150 R CB 1.895 32.258 30.300 0.105 0.000 1.195 150 R HN 0.921 nan 8.270 nan 0.000 0.450 151 A N 3.133 126.048 122.820 0.158 0.000 2.409 151 A HA 0.369 4.689 4.320 -0.001 0.000 0.262 151 A C 0.149 177.832 177.584 0.165 0.000 1.113 151 A CA -0.221 51.884 52.037 0.114 0.000 0.790 151 A CB -0.355 18.672 19.000 0.044 0.000 1.046 151 A HN 0.648 nan 8.150 nan 0.000 0.496 152 F N 1.489 121.468 119.950 0.049 0.000 2.928 152 F HA 0.481 5.007 4.527 -0.001 0.000 0.337 152 F C 1.139 176.946 175.800 0.011 0.000 1.259 152 F CA -0.560 57.461 58.000 0.034 0.000 1.267 152 F CB -0.293 38.726 39.000 0.031 0.000 0.986 152 F HN 0.490 nan 8.300 nan 0.000 0.507 153 G N 0.574 109.308 108.800 -0.110 0.000 2.532 153 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.222 153 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.222 153 G C 0.299 175.206 174.900 0.013 0.000 1.102 153 G CA 1.163 46.219 45.100 -0.074 0.000 0.742 153 G HN 0.359 nan 8.290 nan 0.000 0.577 154 V N 0.390 120.345 119.914 0.067 0.000 2.808 154 V HA 0.372 4.491 4.120 -0.001 0.000 0.308 154 V C -2.291 173.853 176.094 0.083 0.000 1.099 154 V CA -1.661 60.671 62.300 0.053 0.000 0.920 154 V CB 2.675 34.523 31.823 0.043 0.000 1.014 154 V HN -0.070 nan 8.190 nan 0.000 0.425 155 P HA 0.053 nan 4.420 nan 0.000 0.262 155 P C -0.673 176.697 177.300 0.116 0.000 1.182 155 P CA 0.178 63.220 63.100 -0.096 0.000 0.761 155 P CB 0.276 31.590 31.700 -0.643 0.000 0.795 156 V N 5.540 125.603 119.914 0.248 0.000 2.455 156 V HA 0.158 4.277 4.120 -0.001 0.000 0.273 156 V C 1.061 177.480 176.094 0.541 0.000 1.045 156 V CA -0.174 62.344 62.300 0.364 0.000 0.976 156 V CB 0.351 32.367 31.823 0.321 0.000 0.993 156 V HN 0.461 nan 8.190 nan 0.000 0.475 157 R N 2.650 123.425 120.500 0.459 0.000 2.543 157 R HA 0.269 4.609 4.340 -0.001 0.000 0.277 157 R C 0.458 176.990 176.300 0.387 0.000 1.074 157 R CA 0.024 56.317 56.100 0.321 0.000 1.076 157 R CB 0.534 30.930 30.300 0.160 0.000 0.993 157 R HN 0.760 nan 8.270 nan 0.000 0.459 158 T N 3.604 118.248 114.554 0.151 0.000 2.930 158 T HA 0.050 4.400 4.350 -0.001 0.000 0.306 158 T C -0.489 174.408 174.700 0.329 0.000 1.045 158 T CA 0.262 62.433 62.100 0.119 0.000 1.134 158 T CB 0.109 68.858 68.868 -0.197 0.000 0.961 158 T HN 0.170 nan 8.240 nan 0.000 0.545 159 Y N 2.140 122.488 120.300 0.079 0.000 2.377 159 Y HA 0.198 4.747 4.550 -0.001 0.000 0.330 159 Y C 1.518 177.391 175.900 -0.044 0.000 1.108 159 Y CA -1.315 56.814 58.100 0.048 0.000 1.308 159 Y CB -0.205 38.319 38.460 0.108 0.000 1.216 159 Y HN 0.505 nan 8.280 nan 0.000 0.518 160 T N 3.848 118.401 114.554 -0.002 0.000 2.776 160 T HA 0.185 4.535 4.350 -0.001 0.000 0.292 160 T C -0.928 173.604 174.700 -0.280 0.000 0.921 160 T CA -0.432 61.517 62.100 -0.252 0.000 1.038 160 T CB -0.677 67.975 68.868 -0.359 0.000 0.910 160 T HN 0.660 nan 8.240 nan 0.000 0.536 161 H N 0.053 119.176 119.070 0.087 0.000 3.199 161 H HA -0.094 4.461 4.556 -0.001 0.000 0.366 161 H C 0.147 175.549 175.328 0.124 0.000 1.274 161 H CA 0.040 56.138 56.048 0.082 0.000 1.239 161 H CB -1.498 28.297 29.762 0.055 0.000 1.556 161 H HN 0.658 nan 8.280 nan 0.000 0.440 162 E N 0.798 121.135 120.200 0.229 0.000 2.408 162 E HA 0.187 4.536 4.350 -0.001 0.000 0.259 162 E C 0.845 177.525 176.600 0.133 0.000 1.110 162 E CA -0.074 56.436 56.400 0.184 0.000 0.929 162 E CB 1.768 31.518 29.700 0.083 0.000 0.971 162 E HN 0.296 nan 8.360 nan 0.000 0.438 163 V N 3.077 123.053 119.914 0.103 0.000 3.427 163 V HA 0.016 4.135 4.120 -0.001 0.000 0.305 163 V C 0.104 176.212 176.094 0.023 0.000 1.412 163 V CA -0.011 62.325 62.300 0.060 0.000 1.086 163 V CB 0.525 32.381 31.823 0.056 0.000 0.964 163 V HN 0.431 nan 8.190 nan 0.000 0.439 164 V N 1.856 121.780 119.914 0.017 0.000 2.450 164 V HA 0.316 4.435 4.120 -0.001 0.000 0.281 164 V C 0.873 176.973 176.094 0.011 0.000 1.019 164 V CA 0.274 62.575 62.300 0.002 0.000 1.062 164 V CB -0.382 31.440 31.823 -0.002 0.000 0.979 164 V HN 0.664 nan 8.190 nan 0.000 0.477 165 T N 3.479 118.012 114.554 -0.034 0.000 2.923 165 T HA -0.018 4.331 4.350 -0.001 0.000 0.320 165 T C 0.869 175.551 174.700 -0.030 0.000 1.074 165 T CA 0.785 62.827 62.100 -0.097 0.000 1.131 165 T CB 0.170 68.868 68.868 -0.283 0.000 1.058 165 T HN 0.662 nan 8.240 nan 0.000 0.535 166 L N 1.498 122.723 121.223 0.004 0.000 2.313 166 L HA 0.123 4.463 4.340 -0.001 0.000 0.214 166 L C 2.229 179.256 176.870 0.263 0.000 1.119 166 L CA 0.440 55.374 54.840 0.156 0.000 0.809 166 L CB -0.489 41.676 42.059 0.178 0.000 0.933 166 L HN 0.695 nan 8.230 nan 0.000 0.449 167 W N -0.446 120.773 121.300 -0.134 0.000 2.392 167 W HA -0.137 4.522 4.660 -0.001 0.000 0.279 167 W C 1.494 177.808 176.519 -0.341 0.000 1.225 167 W CA 0.355 57.486 57.345 -0.356 0.000 1.233 167 W CB -0.909 28.081 29.460 -0.782 0.000 1.122 167 W HN 0.191 nan 8.180 nan 0.000 0.561 168 Y N -0.558 120.007 120.300 0.442 0.000 2.636 168 Y HA 0.290 4.839 4.550 -0.001 0.000 0.260 168 Y C 0.949 177.099 175.900 0.416 0.000 1.177 168 Y CA -0.877 57.467 58.100 0.407 0.000 1.209 168 Y CB -0.518 38.100 38.460 0.264 0.000 1.166 168 Y HN -0.316 nan 8.280 nan 0.000 0.531 169 R N 1.614 122.354 120.500 0.400 0.000 2.297 169 R HA 0.679 5.019 4.340 -0.001 0.000 0.308 169 R C -0.005 176.274 176.300 -0.034 0.000 1.029 169 R CA -0.350 55.879 56.100 0.215 0.000 0.929 169 R CB 0.577 30.958 30.300 0.135 0.000 1.046 169 R HN 0.208 nan 8.270 nan 0.000 0.461 170 A N 6.320 128.994 122.820 -0.242 0.000 2.445 170 A HA 0.258 4.577 4.320 -0.001 0.000 0.242 170 A C -1.597 175.634 177.584 -0.590 0.000 1.075 170 A CA -1.337 50.187 52.037 -0.855 0.000 0.777 170 A CB 0.107 18.866 19.000 -0.402 0.000 1.013 170 A HN 0.806 nan 8.150 nan 0.000 0.493 171 P HA -0.211 nan 4.420 nan 0.000 0.216 171 P C 0.624 178.009 177.300 0.141 0.000 1.150 171 P CA 1.737 64.736 63.100 -0.167 0.000 0.843 171 P CB 0.099 31.840 31.700 0.069 0.000 0.787 172 E N -0.122 120.184 120.200 0.177 0.000 2.153 172 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 172 E C 2.177 178.828 176.600 0.084 0.000 0.988 172 E CA 0.875 57.458 56.400 0.305 0.000 0.811 172 E CB -1.144 28.700 29.700 0.240 0.000 0.746 172 E HN 0.328 nan 8.360 nan 0.000 0.466 173 I N 0.444 121.001 120.570 -0.020 0.000 2.286 173 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 173 I C 2.094 178.202 176.117 -0.015 0.000 1.104 173 I CA 0.896 62.154 61.300 -0.070 0.000 1.397 173 I CB -0.248 37.701 38.000 -0.085 0.000 1.072 173 I HN 0.071 nan 8.210 nan 0.000 0.417 174 L N 0.244 121.470 121.223 0.006 0.000 2.083 174 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 174 L C 2.153 179.068 176.870 0.074 0.000 1.083 174 L CA 1.205 56.065 54.840 0.034 0.000 0.752 174 L CB -0.470 41.592 42.059 0.005 0.000 0.899 174 L HN 0.283 nan 8.230 nan 0.000 0.433 175 L N 0.090 121.370 121.223 0.095 0.000 2.650 175 L HA 0.113 4.452 4.340 -0.001 0.000 0.235 175 L C 1.203 178.105 176.870 0.052 0.000 1.149 175 L CA 0.335 55.239 54.840 0.107 0.000 0.887 175 L CB -0.590 41.519 42.059 0.083 0.000 1.021 175 L HN 0.455 nan 8.230 nan 0.000 0.441 176 G N 0.460 109.275 108.800 0.026 0.000 2.225 176 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 176 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 176 G C 0.423 175.293 174.900 -0.049 0.000 1.060 176 G CA 0.090 45.181 45.100 -0.015 0.000 0.833 176 G HN 0.504 nan 8.290 nan 0.000 0.498 177 C N -1.385 117.887 119.300 -0.047 0.000 2.639 177 C HA 0.724 5.184 4.460 -0.001 0.000 0.360 177 C C 2.016 176.917 174.990 -0.148 0.000 1.351 177 C CA 0.310 59.288 59.018 -0.066 0.000 2.408 177 C CB 1.351 29.091 27.740 -0.001 0.000 2.517 177 C HN 0.640 nan 8.230 nan 0.000 0.696 178 K N -0.435 119.848 120.400 -0.194 0.000 2.166 178 K HA 0.115 4.434 4.320 -0.001 0.000 0.201 178 K C -0.424 175.868 176.600 -0.514 0.000 1.052 178 K CA 0.752 56.799 56.287 -0.401 0.000 0.969 178 K CB 0.040 32.206 32.500 -0.558 0.000 0.761 178 K HN 0.796 nan 8.250 nan 0.000 0.459 179 Y N -0.713 119.554 120.300 -0.055 0.000 2.499 179 Y HA 0.294 4.843 4.550 -0.001 0.000 0.347 179 Y C -0.464 175.378 175.900 -0.097 0.000 0.987 179 Y CA -1.398 56.685 58.100 -0.028 0.000 1.044 179 Y CB 0.820 39.298 38.460 0.030 0.000 1.245 179 Y HN -0.135 nan 8.280 nan 0.000 0.461 180 Y N 0.957 121.359 120.300 0.170 0.000 2.335 180 Y HA 0.379 4.929 4.550 -0.001 0.000 0.348 180 Y C 0.936 176.819 175.900 -0.028 0.000 1.280 180 Y CA 0.574 58.703 58.100 0.048 0.000 1.504 180 Y CB 0.801 39.268 38.460 0.011 0.000 1.366 180 Y HN 0.654 nan 8.280 nan 0.000 0.621 181 S N -2.207 113.537 115.700 0.073 0.000 2.776 181 S HA 0.249 4.718 4.470 -0.001 0.000 0.292 181 S C 0.534 175.004 174.600 -0.216 0.000 1.187 181 S CA -0.235 57.879 58.200 -0.144 0.000 0.834 181 S CB 0.908 64.050 63.200 -0.096 0.000 1.199 181 S HN 0.671 nan 8.310 nan 0.000 0.514 182 T N -1.504 112.815 114.554 -0.391 0.000 2.962 182 T HA 0.063 4.413 4.350 -0.001 0.000 0.270 182 T C 1.958 176.577 174.700 -0.135 0.000 1.088 182 T CA 1.104 62.910 62.100 -0.491 0.000 1.127 182 T CB -0.966 67.421 68.868 -0.803 0.000 0.883 182 T HN 1.072 nan 8.240 nan 0.000 0.493 183 A N 1.866 124.655 122.820 -0.052 0.000 2.076 183 A HA 0.043 4.362 4.320 -0.001 0.000 0.220 183 A C 2.639 180.308 177.584 0.142 0.000 1.160 183 A CA 1.617 53.688 52.037 0.058 0.000 0.653 183 A CB -1.078 17.937 19.000 0.026 0.000 0.801 183 A HN 0.793 nan 8.150 nan 0.000 0.455 184 V N -2.472 117.519 119.914 0.129 0.000 2.548 184 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 184 V C 1.705 177.953 176.094 0.257 0.000 1.055 184 V CA 2.286 64.707 62.300 0.201 0.000 1.065 184 V CB -0.690 31.270 31.823 0.228 0.000 0.681 184 V HN 0.343 nan 8.190 nan 0.000 0.462 185 D N 0.778 121.307 120.400 0.216 0.000 2.117 185 D HA -0.044 4.595 4.640 -0.001 0.000 0.198 185 D C 2.230 178.660 176.300 0.216 0.000 0.982 185 D CA 1.548 55.680 54.000 0.220 0.000 0.828 185 D CB -0.124 40.864 40.800 0.314 0.000 0.967 185 D HN 0.413 nan 8.370 nan 0.000 0.464 186 I N 0.365 121.079 120.570 0.240 0.000 2.179 186 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 186 I C 2.449 178.702 176.117 0.226 0.000 1.088 186 I CA 0.783 62.206 61.300 0.206 0.000 1.357 186 I CB -1.149 36.967 38.000 0.193 0.000 1.051 186 I HN 0.299 nan 8.210 nan 0.000 0.409 187 W N 2.434 123.805 121.300 0.118 0.000 2.302 187 W HA -0.299 4.361 4.660 -0.001 0.000 0.320 187 W C 2.653 179.284 176.519 0.186 0.000 1.241 187 W CA 2.333 59.763 57.345 0.141 0.000 1.264 187 W CB -0.400 29.137 29.460 0.128 0.000 1.154 187 W HN 0.125 nan 8.180 nan 0.000 0.483 188 S N 1.126 117.074 115.700 0.414 0.000 2.359 188 S HA -0.242 4.227 4.470 -0.001 0.000 0.224 188 S C 1.706 176.398 174.600 0.153 0.000 1.035 188 S CA 1.688 60.087 58.200 0.332 0.000 1.018 188 S CB -0.920 62.435 63.200 0.260 0.000 0.876 188 S HN 0.164 nan 8.310 nan 0.000 0.448 189 L N 1.853 123.136 121.223 0.100 0.000 2.046 189 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 189 L C 2.479 179.408 176.870 0.097 0.000 1.077 189 L CA 1.729 56.609 54.840 0.067 0.000 0.747 189 L CB -1.555 40.535 42.059 0.052 0.000 0.896 189 L HN 0.369 nan 8.230 nan 0.000 0.432 190 G N -1.202 107.627 108.800 0.047 0.000 2.513 190 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.219 190 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.219 190 G C 1.641 176.520 174.900 -0.035 0.000 1.160 190 G CA 1.307 46.406 45.100 -0.002 0.000 0.767 190 G HN 0.527 nan 8.290 nan 0.000 0.571 191 C N 0.209 119.467 119.300 -0.071 0.000 2.435 191 C HA 0.116 4.576 4.460 -0.001 0.000 0.279 191 C C 2.825 177.887 174.990 0.120 0.000 1.321 191 C CA 0.382 59.401 59.018 0.001 0.000 1.752 191 C CB -1.020 26.849 27.740 0.216 0.000 1.959 191 C HN 0.470 nan 8.230 nan 0.000 0.500 192 I N 0.097 120.763 120.570 0.160 0.000 2.353 192 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 192 I C 2.455 178.695 176.117 0.205 0.000 1.119 192 I CA 1.206 62.594 61.300 0.147 0.000 1.417 192 I CB -0.517 37.511 38.000 0.046 0.000 1.078 192 I HN 0.219 nan 8.210 nan 0.000 0.421 193 F N 2.307 122.269 119.950 0.019 0.000 2.126 193 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 193 F C 2.408 178.201 175.800 -0.012 0.000 1.096 193 F CA 1.376 59.392 58.000 0.026 0.000 1.255 193 F CB -0.747 38.256 39.000 0.005 0.000 0.997 193 F HN 0.026 nan 8.300 nan 0.000 0.479 194 A N -0.271 122.473 122.820 -0.127 0.000 1.929 194 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 194 A C 2.273 179.753 177.584 -0.174 0.000 1.176 194 A CA 1.426 53.273 52.037 -0.316 0.000 0.628 194 A CB -0.904 17.878 19.000 -0.364 0.000 0.816 194 A HN 0.528 nan 8.150 nan 0.000 0.444 195 E N -0.522 119.643 120.200 -0.058 0.000 2.106 195 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 195 E C 2.004 178.625 176.600 0.035 0.000 0.984 195 E CA 1.138 57.535 56.400 -0.006 0.000 0.806 195 E CB -0.184 29.573 29.700 0.095 0.000 0.750 195 E HN 0.643 nan 8.360 nan 0.000 0.458 196 M N -0.054 119.606 119.600 0.099 0.000 2.159 196 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 196 M C 2.205 178.555 176.300 0.083 0.000 1.063 196 M CA 0.935 56.317 55.300 0.137 0.000 1.110 196 M CB 0.073 32.821 32.600 0.247 0.000 1.374 196 M HN 0.092 nan 8.290 nan 0.000 0.411 197 V N 0.006 119.937 119.914 0.029 0.000 2.273 197 V HA -0.193 3.926 4.120 -0.001 0.000 0.242 197 V C 2.535 178.593 176.094 -0.059 0.000 1.035 197 V CA 2.318 64.604 62.300 -0.024 0.000 1.013 197 V CB -1.048 30.700 31.823 -0.126 0.000 0.652 197 V HN 0.585 nan 8.190 nan 0.000 0.452 198 T N -3.006 111.488 114.554 -0.101 0.000 3.088 198 T HA -0.011 4.338 4.350 -0.001 0.000 0.259 198 T C 1.246 175.900 174.700 -0.078 0.000 1.122 198 T CA 0.582 62.617 62.100 -0.108 0.000 1.095 198 T CB -0.159 68.615 68.868 -0.156 0.000 0.930 198 T HN 0.411 nan 8.240 nan 0.000 0.508 199 R N -0.263 120.207 120.500 -0.051 0.000 3.908 199 R HA -0.097 4.242 4.340 -0.001 0.000 0.381 199 R C -0.045 176.233 176.300 -0.036 0.000 1.135 199 R CA 0.742 56.824 56.100 -0.031 0.000 0.990 199 R CB -1.061 29.218 30.300 -0.035 0.000 1.557 199 R HN 0.501 nan 8.270 nan 0.000 0.535 200 R N -0.261 120.202 120.500 -0.060 0.000 2.643 200 R HA 0.526 4.866 4.340 -0.001 0.000 0.269 200 R C -1.298 174.931 176.300 -0.118 0.000 1.037 200 R CA 0.104 56.156 56.100 -0.081 0.000 0.894 200 R CB 1.602 31.834 30.300 -0.113 0.000 1.238 200 R HN 0.110 nan 8.270 nan 0.000 0.459 201 A N 3.996 126.734 122.820 -0.137 0.000 2.546 201 A HA 0.069 4.388 4.320 -0.001 0.000 0.243 201 A C 1.314 178.690 177.584 -0.347 0.000 1.063 201 A CA -0.042 51.875 52.037 -0.200 0.000 0.757 201 A CB 0.186 18.970 19.000 -0.359 0.000 0.991 201 A HN 0.848 nan 8.150 nan 0.000 0.503 202 L N 1.399 122.378 121.223 -0.408 0.000 2.027 202 L HA -0.025 4.314 4.340 -0.001 0.000 0.206 202 L C 0.086 176.499 176.870 -0.762 0.000 1.074 202 L CA 1.397 55.804 54.840 -0.722 0.000 0.745 202 L CB -0.111 41.306 42.059 -1.071 0.000 0.898 202 L HN 0.760 nan 8.230 nan 0.000 0.433 203 F N 0.151 119.957 119.950 -0.241 0.000 2.523 203 F HA 0.314 4.840 4.527 -0.001 0.000 0.322 203 F C -2.119 173.399 175.800 -0.470 0.000 1.361 203 F CA -3.044 54.816 58.000 -0.233 0.000 1.151 203 F CB 0.074 39.042 39.000 -0.053 0.000 1.391 203 F HN -0.055 nan 8.300 nan 0.000 0.566 204 P HA 0.163 nan 4.420 nan 0.000 0.252 204 P C 0.510 177.496 177.300 -0.523 0.000 1.727 204 P CA 0.307 62.667 63.100 -1.233 0.000 1.134 204 P CB 0.558 31.462 31.700 -1.326 0.000 1.876 205 G N 1.900 110.567 108.800 -0.222 0.000 2.415 205 G HA2 0.088 4.047 3.960 -0.001 0.000 0.269 205 G HA3 0.088 4.047 3.960 -0.001 0.000 0.269 205 G C 0.501 175.476 174.900 0.125 0.000 1.209 205 G CA -0.374 44.726 45.100 -0.000 0.000 0.835 205 G HN 0.239 nan 8.290 nan 0.000 0.534 206 D N -0.426 120.016 120.400 0.069 0.000 2.289 206 D HA 0.025 4.664 4.640 -0.001 0.000 0.207 206 D C 1.437 177.772 176.300 0.059 0.000 0.966 206 D CA 1.256 55.309 54.000 0.089 0.000 0.868 206 D CB 0.560 41.388 40.800 0.047 0.000 0.943 206 D HN 0.478 nan 8.370 nan 0.000 0.514 207 S N -1.359 114.354 115.700 0.022 0.000 2.776 207 S HA 0.250 4.719 4.470 -0.001 0.000 0.292 207 S C 0.689 175.281 174.600 -0.012 0.000 1.187 207 S CA -0.758 57.442 58.200 -0.000 0.000 0.834 207 S CB 2.101 65.281 63.200 -0.034 0.000 1.199 207 S HN -0.181 nan 8.310 nan 0.000 0.514 208 E N -0.420 119.769 120.200 -0.019 0.000 2.110 208 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 208 E C 1.611 178.178 176.600 -0.055 0.000 0.988 208 E CA 1.201 57.593 56.400 -0.014 0.000 0.804 208 E CB -0.217 29.489 29.700 0.010 0.000 0.745 208 E HN 0.533 nan 8.360 nan 0.000 0.458 209 I N 1.198 121.708 120.570 -0.100 0.000 2.353 209 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 209 I C 1.608 177.525 176.117 -0.334 0.000 1.119 209 I CA 1.438 62.614 61.300 -0.206 0.000 1.417 209 I CB -0.012 37.834 38.000 -0.256 0.000 1.078 209 I HN -0.050 nan 8.210 nan 0.000 0.421 210 D N -0.654 119.607 120.400 -0.232 0.000 2.178 210 D HA -0.221 4.418 4.640 -0.001 0.000 0.202 210 D C 2.097 178.355 176.300 -0.070 0.000 0.974 210 D CA 0.852 54.754 54.000 -0.163 0.000 0.841 210 D CB 0.075 40.824 40.800 -0.086 0.000 0.953 210 D HN 0.335 nan 8.370 nan 0.000 0.478 211 Q N -0.131 119.625 119.800 -0.072 0.000 2.083 211 Q HA 0.010 4.349 4.340 -0.001 0.000 0.198 211 Q C 1.969 177.861 176.000 -0.181 0.000 0.969 211 Q CA 1.060 56.828 55.803 -0.060 0.000 0.838 211 Q CB -0.258 28.481 28.738 0.001 0.000 0.900 211 Q HN 0.313 nan 8.270 nan 0.000 0.436 212 L N -0.608 120.453 121.223 -0.269 0.000 2.083 212 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 212 L C 1.904 178.175 176.870 -0.997 0.000 1.083 212 L CA 0.828 55.278 54.840 -0.651 0.000 0.752 212 L CB -0.348 41.350 42.059 -0.603 0.000 0.899 212 L HN 0.246 nan 8.230 nan 0.000 0.433 213 F N -0.016 119.534 119.950 -0.666 0.000 2.163 213 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 213 F C 2.691 178.500 175.800 0.015 0.000 1.094 213 F CA 1.017 58.857 58.000 -0.266 0.000 1.290 213 F CB -0.556 38.456 39.000 0.020 0.000 1.017 213 F HN -0.105 nan 8.300 nan 0.000 0.483 214 R N 0.011 120.587 120.500 0.125 0.000 2.105 214 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 214 R C 2.206 178.535 176.300 0.049 0.000 1.135 214 R CA 1.532 57.696 56.100 0.108 0.000 0.967 214 R CB -0.489 29.866 30.300 0.092 0.000 0.861 214 R HN 0.291 nan 8.270 nan 0.000 0.442 215 I N -0.377 120.039 120.570 -0.257 0.000 2.286 215 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 215 I C 1.566 177.768 176.117 0.141 0.000 1.104 215 I CA 0.899 61.961 61.300 -0.397 0.000 1.397 215 I CB -0.190 37.498 38.000 -0.521 0.000 1.072 215 I HN 0.045 nan 8.210 nan 0.000 0.417 216 F N 1.305 121.351 119.950 0.160 0.000 2.171 216 F HA -0.140 4.387 4.527 -0.001 0.000 0.300 216 F C 2.611 178.636 175.800 0.375 0.000 1.090 216 F CA 1.021 59.168 58.000 0.246 0.000 1.293 216 F CB -1.093 37.930 39.000 0.038 0.000 1.013 216 F HN 0.012 nan 8.300 nan 0.000 0.486 217 R N -0.235 120.572 120.500 0.511 0.000 2.081 217 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 217 R C 1.962 178.345 176.300 0.138 0.000 1.131 217 R CA 1.910 58.122 56.100 0.187 0.000 0.960 217 R CB -1.527 28.775 30.300 0.003 0.000 0.856 217 R HN 0.277 nan 8.270 nan 0.000 0.436 218 T N 1.061 115.739 114.554 0.207 0.000 2.937 218 T HA 0.128 4.477 4.350 -0.001 0.000 0.260 218 T C 1.861 176.671 174.700 0.183 0.000 1.051 218 T CA 0.662 62.859 62.100 0.162 0.000 1.141 218 T CB 0.134 69.170 68.868 0.281 0.000 0.879 218 T HN 0.119 nan 8.240 nan 0.000 0.459 219 L N 0.130 121.525 121.223 0.287 0.000 2.731 219 L HA 0.425 4.765 4.340 -0.001 0.000 0.240 219 L C 1.109 178.213 176.870 0.391 0.000 1.120 219 L CA -0.260 54.767 54.840 0.311 0.000 0.913 219 L CB -0.090 42.091 42.059 0.203 0.000 1.213 219 L HN 0.444 nan 8.230 nan 0.000 0.515 220 G N 0.582 109.615 108.800 0.389 0.000 2.690 220 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 220 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 220 G C -0.292 174.793 174.900 0.308 0.000 1.277 220 G CA -0.810 44.491 45.100 0.335 0.000 0.799 220 G HN -0.066 nan 8.290 nan 0.000 0.613 221 T N 4.374 118.957 114.554 0.049 0.000 2.870 221 T HA 0.479 4.828 4.350 -0.001 0.000 0.300 221 T C -1.376 173.186 174.700 -0.231 0.000 0.989 221 T CA 0.136 62.034 62.100 -0.336 0.000 1.139 221 T CB 1.095 69.655 68.868 -0.514 0.000 0.920 221 T HN 0.640 nan 8.240 nan 0.000 0.537 222 P HA 0.267 nan 4.420 nan 0.000 0.269 222 P C -0.948 176.221 177.300 -0.218 0.000 1.209 222 P CA -0.306 62.567 63.100 -0.378 0.000 0.776 222 P CB 0.628 31.974 31.700 -0.590 0.000 0.876 223 D N -0.775 119.555 120.400 -0.117 0.000 2.610 223 D HA 0.183 4.822 4.640 -0.001 0.000 0.271 223 D C 0.645 176.896 176.300 -0.082 0.000 1.174 223 D CA -0.703 53.224 54.000 -0.122 0.000 0.949 223 D CB 0.436 41.199 40.800 -0.063 0.000 1.430 223 D HN 0.099 nan 8.370 nan 0.000 0.467 224 E N -0.222 119.918 120.200 -0.102 0.000 2.268 224 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 224 E C 1.837 178.440 176.600 0.006 0.000 0.995 224 E CA 0.396 56.749 56.400 -0.077 0.000 0.836 224 E CB 0.043 29.684 29.700 -0.098 0.000 0.763 224 E HN 0.346 nan 8.360 nan 0.000 0.491 225 V N 0.744 120.669 119.914 0.018 0.000 2.223 225 V HA -0.230 3.890 4.120 -0.001 0.000 0.244 225 V C 2.465 178.619 176.094 0.101 0.000 1.045 225 V CA 1.457 63.786 62.300 0.049 0.000 1.000 225 V CB -0.441 31.404 31.823 0.037 0.000 0.635 225 V HN 0.084 nan 8.190 nan 0.000 0.445 226 V N -1.810 118.179 119.914 0.126 0.000 2.343 226 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 226 V C 0.833 177.118 176.094 0.318 0.000 1.051 226 V CA 1.603 64.025 62.300 0.205 0.000 1.036 226 V CB -0.133 31.811 31.823 0.202 0.000 0.654 226 V HN 0.751 nan 8.190 nan 0.000 0.451 227 W N 1.873 123.199 121.300 0.043 0.000 2.423 227 W HA 0.442 5.101 4.660 -0.001 0.000 0.286 227 W C -3.050 173.453 176.519 -0.027 0.000 1.001 227 W CA -3.603 53.763 57.345 0.035 0.000 1.643 227 W CB 0.354 29.816 29.460 0.004 0.000 1.593 227 W HN 0.130 nan 8.180 nan 0.000 0.403 228 P HA 0.185 nan 4.420 nan 0.000 0.257 228 P C 0.885 178.215 177.300 0.050 0.000 1.189 228 P CA 2.100 65.260 63.100 0.100 0.000 0.780 228 P CB 0.384 32.145 31.700 0.101 0.000 0.772 229 G N 1.608 110.336 108.800 -0.120 0.000 2.421 229 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.188 229 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.188 229 G C 0.895 175.530 174.900 -0.443 0.000 1.001 229 G CA 0.084 45.063 45.100 -0.201 0.000 0.693 229 G HN 0.330 nan 8.290 nan 0.000 0.479 230 V N 1.073 120.555 119.914 -0.720 0.000 2.252 230 V HA -0.159 3.960 4.120 -0.001 0.000 0.249 230 V C 3.061 178.619 176.094 -0.893 0.000 1.056 230 V CA 3.267 64.940 62.300 -1.046 0.000 1.022 230 V CB -1.999 29.172 31.823 -1.087 0.000 0.641 230 V HN 0.921 nan 8.190 nan 0.000 0.445 231 T N -1.362 112.678 114.554 -0.856 0.000 3.007 231 T HA -0.073 4.277 4.350 -0.001 0.000 0.270 231 T C 1.588 176.070 174.700 -0.364 0.000 1.107 231 T CA 1.345 62.929 62.100 -0.859 0.000 1.118 231 T CB -0.471 68.045 68.868 -0.586 0.000 0.889 231 T HN 0.562 nan 8.240 nan 0.000 0.506 232 S N 0.803 116.325 115.700 -0.296 0.000 2.575 232 S HA 0.366 4.836 4.470 -0.001 0.000 0.215 232 S C 0.704 175.222 174.600 -0.137 0.000 0.966 232 S CA -0.255 57.845 58.200 -0.167 0.000 0.911 232 S CB -0.349 62.770 63.200 -0.135 0.000 0.780 232 S HN 0.493 nan 8.310 nan 0.000 0.514 233 M N 1.851 121.342 119.600 -0.181 0.000 2.243 233 M HA 0.177 4.656 4.480 -0.001 0.000 0.341 233 M C -1.632 174.644 176.300 -0.040 0.000 1.130 233 M CA -1.887 53.341 55.300 -0.121 0.000 1.162 233 M CB 0.024 32.514 32.600 -0.183 0.000 1.497 233 M HN -0.129 nan 8.290 nan 0.000 0.456 234 P HA -0.180 nan 4.420 nan 0.000 0.215 234 P C 0.292 177.598 177.300 0.009 0.000 1.157 234 P CA 1.460 64.550 63.100 -0.017 0.000 0.874 234 P CB 0.143 31.826 31.700 -0.028 0.000 0.790 235 D N -3.016 117.409 120.400 0.042 0.000 2.342 235 D HA 0.025 4.664 4.640 -0.001 0.000 0.221 235 D C 0.098 176.469 176.300 0.119 0.000 1.101 235 D CA -0.150 53.894 54.000 0.073 0.000 0.837 235 D CB -0.350 40.511 40.800 0.101 0.000 0.938 235 D HN 0.229 nan 8.370 nan 0.000 0.508 236 Y N 2.126 122.410 120.300 -0.028 0.000 2.359 236 Y HA 0.100 4.650 4.550 -0.001 0.000 0.330 236 Y C 0.156 175.870 175.900 -0.310 0.000 1.143 236 Y CA -0.061 58.002 58.100 -0.063 0.000 1.318 236 Y CB 0.494 38.888 38.460 -0.110 0.000 1.234 236 Y HN -0.327 nan 8.280 nan 0.000 0.522 237 K N 7.391 126.931 120.400 -1.433 0.000 2.292 237 K HA 0.290 4.609 4.320 -0.001 0.000 0.257 237 K C -2.366 173.539 176.600 -1.158 0.000 0.940 237 K CA -1.891 53.679 56.287 -1.194 0.000 0.811 237 K CB 1.843 33.587 32.500 -1.260 0.000 1.120 237 K HN 0.361 nan 8.250 nan 0.000 0.428 238 P HA -0.170 nan 4.420 nan 0.000 0.225 238 P C 0.905 178.044 177.300 -0.268 0.000 1.148 238 P CA 0.997 63.956 63.100 -0.236 0.000 0.779 238 P CB 0.189 31.827 31.700 -0.104 0.000 0.780 239 S N -2.321 113.171 115.700 -0.347 0.000 2.603 239 S HA 0.029 4.499 4.470 -0.001 0.000 0.220 239 S C 0.542 175.041 174.600 -0.168 0.000 0.967 239 S CA -0.295 57.768 58.200 -0.228 0.000 0.920 239 S CB -1.121 61.968 63.200 -0.186 0.000 0.773 239 S HN -0.172 nan 8.310 nan 0.000 0.529 240 F N 3.601 123.350 119.950 -0.334 0.000 2.538 240 F HA 0.392 4.918 4.527 -0.001 0.000 0.371 240 F C -2.037 173.448 175.800 -0.525 0.000 1.087 240 F CA -2.819 54.926 58.000 -0.426 0.000 1.250 240 F CB -0.523 38.130 39.000 -0.578 0.000 1.110 240 F HN 0.044 nan 8.300 nan 0.000 0.570 241 P HA -0.077 nan 4.420 nan 0.000 0.264 241 P C -0.510 176.317 177.300 -0.788 0.000 1.179 241 P CA 0.271 62.890 63.100 -0.801 0.000 0.763 241 P CB 0.339 31.030 31.700 -1.681 0.000 0.806 242 K N 3.267 123.389 120.400 -0.463 0.000 2.319 242 K HA 0.166 4.486 4.320 -0.001 0.000 0.237 242 K C -0.472 176.096 176.600 -0.053 0.000 1.113 242 K CA -0.279 55.852 56.287 -0.260 0.000 1.072 242 K CB 0.249 32.676 32.500 -0.121 0.000 1.734 242 K HN 0.460 nan 8.250 nan 0.000 0.429 243 W N 0.996 122.239 121.300 -0.095 0.000 2.202 243 W HA 0.309 4.968 4.660 -0.001 0.000 0.332 243 W C 0.628 177.140 176.519 -0.011 0.000 1.263 243 W CA -1.316 56.003 57.345 -0.043 0.000 1.223 243 W CB 0.368 29.810 29.460 -0.030 0.000 1.128 243 W HN 0.339 nan 8.180 nan 0.000 0.573 244 A N 3.576 126.542 122.820 0.243 0.000 2.306 244 A HA 0.494 4.814 4.320 -0.001 0.000 0.314 244 A C 0.295 177.968 177.584 0.149 0.000 1.164 244 A CA -0.916 51.210 52.037 0.149 0.000 0.822 244 A CB 0.413 19.474 19.000 0.101 0.000 1.130 244 A HN 0.637 nan 8.150 nan 0.000 0.496 245 R N 1.802 122.390 120.500 0.147 0.000 2.473 245 R HA 0.042 4.382 4.340 -0.001 0.000 0.315 245 R C 0.486 176.857 176.300 0.120 0.000 0.972 245 R CA 0.259 56.457 56.100 0.163 0.000 1.047 245 R CB 0.115 30.514 30.300 0.165 0.000 0.932 245 R HN 0.885 nan 8.270 nan 0.000 0.411 246 Q N 2.911 122.771 119.800 0.100 0.000 2.396 246 Q HA 0.138 4.478 4.340 -0.001 0.000 0.221 246 Q C -0.845 175.192 176.000 0.062 0.000 1.025 246 Q CA -0.538 55.294 55.803 0.048 0.000 0.946 246 Q CB 0.842 29.577 28.738 -0.005 0.000 1.224 246 Q HN 0.442 nan 8.270 nan 0.000 0.539 247 D N 0.485 120.901 120.400 0.028 0.000 2.312 247 D HA 0.069 4.709 4.640 -0.001 0.000 0.252 247 D C -0.164 176.159 176.300 0.039 0.000 1.150 247 D CA -0.068 53.966 54.000 0.057 0.000 0.870 247 D CB 0.621 41.438 40.800 0.028 0.000 1.153 247 D HN 0.549 nan 8.370 nan 0.000 0.457 248 F N 1.642 121.568 119.950 -0.040 0.000 2.234 248 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 248 F C 2.544 178.295 175.800 -0.081 0.000 1.087 248 F CA 1.009 58.970 58.000 -0.064 0.000 1.340 248 F CB 0.086 39.044 39.000 -0.069 0.000 1.031 248 F HN 0.313 nan 8.300 nan 0.000 0.500 249 S N -0.607 115.135 115.700 0.070 0.000 2.419 249 S HA -0.236 4.233 4.470 -0.001 0.000 0.235 249 S C 1.759 176.319 174.600 -0.068 0.000 1.019 249 S CA 1.299 59.499 58.200 0.001 0.000 0.982 249 S CB -0.431 62.774 63.200 0.009 0.000 0.789 249 S HN 0.416 nan 8.310 nan 0.000 0.490 250 K N 0.507 120.849 120.400 -0.096 0.000 2.356 250 K HA 0.221 4.540 4.320 -0.001 0.000 0.195 250 K C 1.787 178.276 176.600 -0.185 0.000 1.037 250 K CA 0.363 56.579 56.287 -0.120 0.000 1.014 250 K CB -0.002 32.441 32.500 -0.095 0.000 0.815 250 K HN 0.215 nan 8.250 nan 0.000 0.507 251 V N 1.155 120.897 119.914 -0.286 0.000 2.307 251 V HA -0.121 3.998 4.120 -0.001 0.000 0.245 251 V C 1.134 177.028 176.094 -0.334 0.000 1.045 251 V CA 1.166 63.234 62.300 -0.388 0.000 1.024 251 V CB -0.196 31.208 31.823 -0.698 0.000 0.651 251 V HN 0.137 nan 8.190 nan 0.000 0.449 252 V N -3.340 116.399 119.914 -0.291 0.000 2.383 252 V HA 0.428 4.547 4.120 -0.001 0.000 0.261 252 V C -1.818 174.184 176.094 -0.153 0.000 0.987 252 V CA -1.651 60.508 62.300 -0.235 0.000 0.853 252 V CB 0.555 32.205 31.823 -0.288 0.000 1.095 252 V HN 0.145 nan 8.190 nan 0.000 0.461 253 P HA -0.113 nan 4.420 nan 0.000 0.216 253 P C -1.296 175.966 177.300 -0.063 0.000 1.167 253 P CA 2.188 65.238 63.100 -0.083 0.000 0.933 253 P CB -1.189 30.465 31.700 -0.077 0.000 0.793 254 P HA 0.060 nan 4.420 nan 0.000 0.259 254 P C -0.234 177.058 177.300 -0.013 0.000 1.307 254 P CA 0.502 63.583 63.100 -0.032 0.000 0.768 254 P CB -0.279 31.404 31.700 -0.028 0.000 1.199 255 L N 1.117 122.322 121.223 -0.031 0.000 2.346 255 L HA 0.370 4.710 4.340 -0.001 0.000 0.274 255 L C 0.177 177.050 176.870 0.004 0.000 1.007 255 L CA -1.039 53.791 54.840 -0.017 0.000 0.818 255 L CB 1.413 43.406 42.059 -0.110 0.000 1.284 255 L HN -0.151 nan 8.230 nan 0.000 0.424 256 D N 1.694 122.125 120.400 0.053 0.000 2.440 256 D HA 0.096 4.735 4.640 -0.001 0.000 0.269 256 D C 0.586 176.909 176.300 0.038 0.000 1.249 256 D CA -0.153 53.882 54.000 0.059 0.000 1.055 256 D CB 0.421 41.284 40.800 0.106 0.000 1.104 256 D HN 0.593 nan 8.370 nan 0.000 0.561 257 E N -0.808 119.420 120.200 0.048 0.000 2.150 257 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 257 E C 1.083 177.714 176.600 0.051 0.000 0.985 257 E CA 0.983 57.405 56.400 0.036 0.000 0.814 257 E CB -0.039 29.683 29.700 0.037 0.000 0.752 257 E HN 0.422 nan 8.360 nan 0.000 0.466 258 D N 0.326 120.795 120.400 0.115 0.000 2.117 258 D HA -0.080 4.559 4.640 -0.001 0.000 0.198 258 D C 2.050 178.313 176.300 -0.062 0.000 0.982 258 D CA 1.219 55.347 54.000 0.214 0.000 0.828 258 D CB -0.565 40.455 40.800 0.366 0.000 0.967 258 D HN 0.244 nan 8.370 nan 0.000 0.464 259 G N 0.640 109.282 108.800 -0.263 0.000 2.440 259 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 259 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 259 G C 1.730 176.400 174.900 -0.384 0.000 1.154 259 G CA 0.395 45.061 45.100 -0.724 0.000 0.767 259 G HN 0.219 nan 8.290 nan 0.000 0.552 260 R N 0.083 120.467 120.500 -0.194 0.000 2.093 260 R HA 0.046 4.385 4.340 -0.001 0.000 0.224 260 R C 2.889 179.080 176.300 -0.182 0.000 1.101 260 R CA 0.981 57.010 56.100 -0.119 0.000 0.979 260 R CB -0.462 29.830 30.300 -0.014 0.000 0.877 260 R HN 0.399 nan 8.270 nan 0.000 0.441 261 S N 1.415 117.032 115.700 -0.138 0.000 2.359 261 S HA -0.179 4.290 4.470 -0.001 0.000 0.223 261 S C 1.927 176.399 174.600 -0.213 0.000 1.039 261 S CA 1.453 59.594 58.200 -0.098 0.000 1.042 261 S CB -0.210 63.056 63.200 0.111 0.000 0.915 261 S HN 0.237 nan 8.310 nan 0.000 0.439 262 L N 1.313 122.257 121.223 -0.464 0.000 2.017 262 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 262 L C 2.227 178.964 176.870 -0.222 0.000 1.073 262 L CA 1.926 56.426 54.840 -0.568 0.000 0.745 262 L CB -1.013 40.536 42.059 -0.849 0.000 0.894 262 L HN 0.485 nan 8.230 nan 0.000 0.432 263 L N -0.472 120.661 121.223 -0.151 0.000 2.131 263 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 263 L C 2.588 179.392 176.870 -0.109 0.000 1.092 263 L CA 2.136 56.952 54.840 -0.041 0.000 0.759 263 L CB -0.766 41.219 42.059 -0.125 0.000 0.903 263 L HN 0.598 nan 8.230 nan 0.000 0.435 264 S N -1.998 113.520 115.700 -0.303 0.000 2.461 264 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 264 S C 1.797 176.257 174.600 -0.232 0.000 1.005 264 S CA 0.630 58.519 58.200 -0.518 0.000 0.942 264 S CB -0.468 62.109 63.200 -1.038 0.000 0.776 264 S HN 0.666 nan 8.310 nan 0.000 0.514 265 Q N 0.414 120.141 119.800 -0.121 0.000 2.230 265 Q HA 0.179 4.518 4.340 -0.001 0.000 0.202 265 Q C 2.079 178.109 176.000 0.051 0.000 0.963 265 Q CA 1.127 56.939 55.803 0.014 0.000 0.866 265 Q CB -0.347 28.409 28.738 0.030 0.000 0.931 265 Q HN 0.602 nan 8.270 nan 0.000 0.452 266 M N 0.014 119.621 119.600 0.012 0.000 2.319 266 M HA -0.050 4.430 4.480 -0.001 0.000 0.265 266 M C 1.010 177.315 176.300 0.008 0.000 1.068 266 M CA 1.087 56.410 55.300 0.039 0.000 1.118 266 M CB 0.303 32.927 32.600 0.039 0.000 1.395 266 M HN 0.128 nan 8.290 nan 0.000 0.435 267 L N -0.901 120.277 121.223 -0.076 0.000 2.928 267 L HA 0.189 4.528 4.340 -0.001 0.000 0.246 267 L C 0.420 177.335 176.870 0.076 0.000 1.239 267 L CA -0.515 54.218 54.840 -0.178 0.000 1.035 267 L CB -0.672 41.176 42.059 -0.351 0.000 1.360 267 L HN 0.157 nan 8.230 nan 0.000 0.529 268 H N 0.023 119.110 119.070 0.029 0.000 3.034 268 H HA -0.079 4.476 4.556 -0.001 0.000 0.324 268 H C 0.582 175.933 175.328 0.038 0.000 1.015 268 H CA 0.731 56.790 56.048 0.019 0.000 1.429 268 H CB 0.766 30.528 29.762 -0.000 0.000 1.429 268 H HN 0.113 nan 8.280 nan 0.000 0.585 269 Y N 2.013 122.426 120.300 0.189 0.000 2.128 269 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 269 Y C 1.311 176.711 175.900 -0.834 0.000 1.154 269 Y CA 1.802 59.792 58.100 -0.183 0.000 1.149 269 Y CB -0.167 38.288 38.460 -0.008 0.000 0.976 269 Y HN 0.597 nan 8.280 nan 0.000 0.505 270 D N 0.749 120.943 120.400 -0.343 0.000 2.339 270 D HA 0.056 4.695 4.640 -0.001 0.000 0.256 270 D C -1.721 174.339 176.300 -0.400 0.000 1.214 270 D CA -2.266 51.312 54.000 -0.702 0.000 0.877 270 D CB 1.059 41.683 40.800 -0.293 0.000 1.111 270 D HN 0.045 nan 8.370 nan 0.000 0.478 271 P HA -0.098 nan 4.420 nan 0.000 0.223 271 P C 0.740 177.980 177.300 -0.100 0.000 1.151 271 P CA 0.501 63.510 63.100 -0.152 0.000 0.787 271 P CB 0.462 32.109 31.700 -0.087 0.000 0.788 272 N N 0.570 119.211 118.700 -0.098 0.000 2.223 272 N HA -0.100 4.640 4.740 -0.001 0.000 0.185 272 N C 1.417 176.858 175.510 -0.114 0.000 1.016 272 N CA 1.096 54.103 53.050 -0.072 0.000 0.863 272 N CB -0.187 38.280 38.487 -0.034 0.000 0.983 272 N HN 0.343 nan 8.380 nan 0.000 0.429 273 K N 0.263 120.528 120.400 -0.225 0.000 2.355 273 K HA 0.105 4.424 4.320 -0.001 0.000 0.198 273 K C 0.538 176.955 176.600 -0.305 0.000 1.039 273 K CA -0.266 55.825 56.287 -0.326 0.000 1.075 273 K CB 1.019 33.182 32.500 -0.561 0.000 0.870 273 K HN 0.059 nan 8.250 nan 0.000 0.540 274 R N 2.407 122.796 120.500 -0.185 0.000 2.401 274 R HA 0.147 4.487 4.340 -0.001 0.000 0.299 274 R C 0.001 176.310 176.300 0.016 0.000 1.064 274 R CA -0.114 55.971 56.100 -0.025 0.000 1.000 274 R CB 0.275 30.610 30.300 0.060 0.000 0.973 274 R HN 0.071 nan 8.270 nan 0.000 0.438 275 I N 3.879 124.481 120.570 0.052 0.000 2.815 275 I HA -0.119 4.051 4.170 -0.001 0.000 0.291 275 I C 0.358 176.531 176.117 0.094 0.000 1.209 275 I CA 0.620 61.964 61.300 0.073 0.000 1.431 275 I CB 0.688 38.745 38.000 0.094 0.000 1.351 275 I HN 0.858 nan 8.210 nan 0.000 0.585 276 S N 5.799 121.557 115.700 0.098 0.000 2.645 276 S HA 0.430 4.899 4.470 -0.001 0.000 0.266 276 S C 0.945 175.630 174.600 0.141 0.000 1.258 276 S CA -0.228 58.045 58.200 0.123 0.000 0.990 276 S CB 1.674 64.940 63.200 0.110 0.000 0.967 276 S HN 0.773 nan 8.310 nan 0.000 0.556 277 A N 0.943 123.862 122.820 0.165 0.000 1.930 277 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 277 A C 2.149 179.789 177.584 0.093 0.000 1.175 277 A CA 1.600 53.705 52.037 0.114 0.000 0.627 277 A CB -0.884 18.154 19.000 0.065 0.000 0.815 277 A HN 0.918 nan 8.150 nan 0.000 0.443 278 K N -0.282 120.179 120.400 0.102 0.000 2.057 278 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 278 K C 2.048 178.716 176.600 0.114 0.000 1.049 278 K CA 1.264 57.605 56.287 0.089 0.000 0.931 278 K CB -0.287 32.264 32.500 0.086 0.000 0.714 278 K HN 0.377 nan 8.250 nan 0.000 0.440 279 A N 0.483 123.378 122.820 0.125 0.000 1.968 279 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 279 A C 2.219 179.929 177.584 0.210 0.000 1.169 279 A CA 1.438 53.562 52.037 0.145 0.000 0.638 279 A CB -0.585 18.488 19.000 0.122 0.000 0.812 279 A HN 0.422 nan 8.150 nan 0.000 0.446 280 A N -0.087 122.865 122.820 0.221 0.000 1.933 280 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 280 A C 2.026 179.901 177.584 0.485 0.000 1.175 280 A CA 1.353 53.584 52.037 0.324 0.000 0.628 280 A CB -0.562 18.600 19.000 0.269 0.000 0.814 280 A HN 0.462 nan 8.150 nan 0.000 0.444 281 L N -1.100 120.302 121.223 0.297 0.000 2.362 281 L HA -0.123 4.216 4.340 -0.001 0.000 0.219 281 L C 2.473 179.583 176.870 0.401 0.000 1.134 281 L CA 0.741 55.731 54.840 0.252 0.000 0.807 281 L CB -0.193 41.888 42.059 0.037 0.000 0.927 281 L HN 0.453 nan 8.230 nan 0.000 0.447 282 A N -2.569 120.454 122.820 0.340 0.000 2.348 282 A HA 0.004 4.323 4.320 -0.001 0.000 0.224 282 A C 0.788 178.540 177.584 0.281 0.000 1.227 282 A CA -0.272 51.928 52.037 0.271 0.000 0.885 282 A CB -0.399 18.703 19.000 0.170 0.000 0.933 282 A HN 0.272 nan 8.150 nan 0.000 0.506 283 H N 1.083 120.335 119.070 0.303 0.000 2.848 283 H HA 0.092 4.647 4.556 -0.001 0.000 0.341 283 H C -1.729 173.693 175.328 0.156 0.000 1.060 283 H CA -1.092 55.075 56.048 0.197 0.000 1.444 283 H CB 1.207 31.061 29.762 0.154 0.000 1.446 283 H HN 0.022 nan 8.280 nan 0.000 0.583 284 P HA -0.193 nan 4.420 nan 0.000 0.220 284 P C 1.408 178.767 177.300 0.097 0.000 1.144 284 P CA 0.853 63.914 63.100 -0.064 0.000 0.800 284 P CB -0.240 31.356 31.700 -0.174 0.000 0.772 285 F N -0.355 119.662 119.950 0.111 0.000 2.192 285 F HA -0.150 4.377 4.527 -0.001 0.000 0.301 285 F C 1.306 176.938 175.800 -0.280 0.000 1.079 285 F CA 1.358 59.285 58.000 -0.123 0.000 1.303 285 F CB -0.584 38.226 39.000 -0.316 0.000 1.024 285 F HN -0.186 nan 8.300 nan 0.000 0.494 286 F N -0.044 119.906 119.950 0.001 0.000 2.660 286 F HA 0.186 4.712 4.527 -0.001 0.000 0.302 286 F C 1.890 177.535 175.800 -0.257 0.000 1.103 286 F CA -0.151 57.699 58.000 -0.251 0.000 1.340 286 F CB -0.931 37.990 39.000 -0.132 0.000 1.048 286 F HN -0.007 nan 8.300 nan 0.000 0.551 287 Q N 0.412 120.196 119.800 -0.027 0.000 2.167 287 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 287 Q C 0.911 176.853 176.000 -0.098 0.000 0.970 287 Q CA 1.486 57.263 55.803 -0.044 0.000 0.855 287 Q CB -0.088 28.637 28.738 -0.022 0.000 0.911 287 Q HN 0.413 nan 8.270 nan 0.000 0.438 288 D N -0.365 119.951 120.400 -0.140 0.000 2.643 288 D HA 0.039 4.678 4.640 -0.001 0.000 0.244 288 D C 0.008 176.199 176.300 -0.182 0.000 1.257 288 D CA -0.290 53.628 54.000 -0.137 0.000 0.831 288 D CB -0.116 40.620 40.800 -0.108 0.000 1.043 288 D HN -0.093 nan 8.370 nan 0.000 0.488 289 V N 1.525 121.291 119.914 -0.248 0.000 2.763 289 V HA 0.301 4.420 4.120 -0.001 0.000 0.306 289 V C 0.509 176.474 176.094 -0.214 0.000 1.059 289 V CA 0.889 63.008 62.300 -0.302 0.000 1.138 289 V CB 0.781 32.241 31.823 -0.606 0.000 0.940 289 V HN 0.626 nan 8.190 nan 0.000 0.489 290 T N 3.501 117.962 114.554 -0.155 0.000 2.645 290 T HA 0.513 4.862 4.350 -0.001 0.000 0.273 290 T C -0.398 174.265 174.700 -0.062 0.000 0.960 290 T CA -0.796 61.247 62.100 -0.096 0.000 1.051 290 T CB 1.654 70.476 68.868 -0.077 0.000 1.366 290 T HN 0.513 nan 8.240 nan 0.000 0.536 291 K N 2.512 122.889 120.400 -0.039 0.000 2.954 291 K HA 0.329 4.648 4.320 -0.001 0.000 0.171 291 K C -2.494 174.089 176.600 -0.028 0.000 1.079 291 K CA -1.522 54.753 56.287 -0.019 0.000 0.908 291 K CB 0.708 33.209 32.500 0.002 0.000 1.142 291 K HN 0.551 nan 8.250 nan 0.000 0.613 292 P HA 0.099 nan 4.420 nan 0.000 0.274 292 P C -0.101 177.176 177.300 -0.038 0.000 1.237 292 P CA -0.460 62.614 63.100 -0.044 0.000 0.793 292 P CB 0.913 32.578 31.700 -0.059 0.000 0.977 293 V N -1.440 118.468 119.914 -0.010 0.000 2.532 293 V HA 0.560 4.679 4.120 -0.001 0.000 0.295 293 V C -2.243 173.875 176.094 0.040 0.000 1.041 293 V CA -2.189 60.115 62.300 0.006 0.000 0.926 293 V CB 0.706 32.536 31.823 0.012 0.000 0.992 293 V HN 0.474 nan 8.190 nan 0.000 0.457 294 P HA 0.248 nan 4.420 nan 0.000 0.277 294 P C -0.845 176.589 177.300 0.223 0.000 1.240 294 P CA -0.114 63.084 63.100 0.164 0.000 0.798 294 P CB 0.546 32.233 31.700 -0.022 0.000 0.979 295 H N 3.965 123.175 119.070 0.233 0.000 2.705 295 H HA 0.226 4.782 4.556 -0.001 0.000 0.291 295 H C -0.934 174.548 175.328 0.256 0.000 1.085 295 H CA -0.430 55.720 56.048 0.171 0.000 1.357 295 H CB 0.412 30.238 29.762 0.107 0.000 1.419 295 H HN 0.165 nan 8.280 nan 0.000 0.462 296 L N 3.700 124.837 121.223 -0.143 0.000 2.334 296 L HA 0.721 5.060 4.340 -0.001 0.000 0.275 296 L C 0.896 177.633 176.870 -0.221 0.000 1.036 296 L CA -0.502 54.322 54.840 -0.027 0.000 0.807 296 L CB 0.500 42.584 42.059 0.043 0.000 1.231 296 L HN 0.913 nan 8.230 nan 0.000 0.438 297 R N 0.000 120.469 120.500 -0.052 0.000 2.786 297 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535