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 3pv9_1_D DATA FIRST_RESID 3 DATA SEQUENCE KKPLTIFSDG TLTRRENTLY FESAKGRKPL AIEGIYDIYI YGHVNITSQA DATA SEQUENCE LHYIAQKGIL IHFFNHYGYY DGTFYPRETL LSGDLIIRQA EHYLNKEKRL DATA SEQUENCE FLAKSFVTGG TKNMERNLKN WGIKAKLSDY LDELNDARKI TEIMNVEARI DATA SEQUENCE RQEYYAKWDE NLXXXXXXXX XXXXXPKNEM NALISFLNSR LYATIITEIY DATA SEQUENCE NTQLAPTISY LHEPSERRFS LSLDLSEIFK PIIADRVANR LVKKGSLKKE DATA SEQUENCE HFREDLNGVL LTEEGMKIVT KAYNEELQKS VXXXXXXXXV TRQRLIRLEA DATA SEQUENCE YKLIKHLVGV EEYKPLV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.413 176.600 -0.312 0.000 0.988 3 K CA 0.000 56.112 56.287 -0.291 0.000 0.838 3 K CB 0.000 32.295 32.500 -0.342 0.000 1.064 4 K N 1.082 121.440 120.400 -0.071 0.000 2.208 4 K HA 0.574 4.895 4.320 0.001 0.000 0.247 4 K C -2.945 173.714 176.600 0.099 0.000 0.953 4 K CA -2.160 54.120 56.287 -0.012 0.000 0.837 4 K CB 2.437 34.924 32.500 -0.021 0.000 1.131 4 K HN -0.044 nan 8.250 nan 0.000 0.431 5 P HA 0.190 nan 4.420 nan 0.000 0.287 5 P C -1.273 176.059 177.300 0.055 0.000 1.281 5 P CA -0.410 62.771 63.100 0.136 0.000 0.781 5 P CB 0.598 32.358 31.700 0.100 0.000 0.903 6 L N 4.698 125.970 121.223 0.082 0.000 2.294 6 L HA 0.523 4.863 4.340 0.001 0.000 0.283 6 L C -0.140 176.741 176.870 0.018 0.000 1.015 6 L CA -0.040 54.800 54.840 0.000 0.000 0.831 6 L CB 0.874 42.928 42.059 -0.008 0.000 1.217 6 L HN 0.347 nan 8.230 nan 0.000 0.420 7 T N 2.499 117.000 114.554 -0.089 0.000 2.859 7 T HA 0.679 5.029 4.350 0.001 0.000 0.281 7 T C -0.210 174.337 174.700 -0.253 0.000 1.005 7 T CA -0.565 61.502 62.100 -0.054 0.000 1.025 7 T CB 1.278 70.107 68.868 -0.065 0.000 0.977 7 T HN 0.406 nan 8.240 nan 0.000 0.458 8 I N 4.384 124.880 120.570 -0.125 0.000 2.354 8 I HA 0.261 4.432 4.170 0.001 0.000 0.286 8 I C 1.111 177.292 176.117 0.107 0.000 1.007 8 I CA -1.190 59.990 61.300 -0.200 0.000 1.167 8 I CB 1.138 39.028 38.000 -0.184 0.000 1.320 8 I HN 0.807 nan 8.210 nan 0.000 0.458 9 F N 2.846 122.798 119.950 0.003 0.000 2.095 9 F HA -0.113 4.414 4.527 0.000 0.000 0.298 9 F C 1.365 177.220 175.800 0.092 0.000 1.104 9 F CA 0.058 58.081 58.000 0.037 0.000 1.232 9 F CB -0.588 38.416 39.000 0.007 0.000 0.987 9 F HN 0.500 nan 8.300 nan 0.000 0.475 10 S N -0.327 115.692 115.700 0.532 0.000 2.715 10 S HA 0.382 4.852 4.470 0.001 0.000 0.307 10 S C -1.104 173.726 174.600 0.385 0.000 1.119 10 S CA -1.137 57.224 58.200 0.268 0.000 0.937 10 S CB 2.013 65.195 63.200 -0.030 0.000 1.150 10 S HN 0.001 nan 8.310 nan 0.000 0.521 11 D N 0.090 120.680 120.400 0.316 0.000 2.339 11 D HA 0.692 5.333 4.640 0.001 0.000 0.245 11 D C 0.507 177.006 176.300 0.331 0.000 1.115 11 D CA 0.623 54.820 54.000 0.328 0.000 0.917 11 D CB 0.898 41.824 40.800 0.210 0.000 1.192 11 D HN 0.981 nan 8.370 nan 0.000 0.428 12 G N -1.437 107.487 108.800 0.208 0.000 2.349 12 G HA2 0.605 4.566 3.960 0.001 0.000 0.294 12 G HA3 0.605 4.566 3.960 0.001 0.000 0.294 12 G C -1.403 173.349 174.900 -0.247 0.000 1.380 12 G CA -0.275 44.591 45.100 -0.390 0.000 0.811 12 G HN 0.636 nan 8.290 nan 0.000 0.519 13 T N -1.480 112.822 114.554 -0.421 0.000 2.809 13 T HA 0.878 5.228 4.350 0.001 0.000 0.284 13 T C 0.020 174.661 174.700 -0.098 0.000 0.992 13 T CA 0.300 62.313 62.100 -0.145 0.000 0.957 13 T CB 0.715 69.515 68.868 -0.112 0.000 0.942 13 T HN 2.143 nan 8.240 nan 0.000 0.439 14 L N 3.028 124.306 121.223 0.092 0.000 2.264 14 L HA 0.963 5.303 4.340 0.001 0.000 0.289 14 L C 0.787 177.702 176.870 0.075 0.000 1.044 14 L CA -0.156 54.783 54.840 0.164 0.000 0.807 14 L CB 0.034 42.239 42.059 0.243 0.000 1.192 14 L HN 1.205 nan 8.230 nan 0.000 0.425 15 T N -0.136 114.448 114.554 0.050 0.000 2.858 15 T HA 0.996 5.347 4.350 0.001 0.000 0.285 15 T C -0.195 174.499 174.700 -0.010 0.000 1.052 15 T CA -0.025 62.081 62.100 0.009 0.000 1.009 15 T CB 1.628 70.486 68.868 -0.018 0.000 1.241 15 T HN 2.127 nan 8.240 nan 0.000 0.542 16 R N -0.733 119.730 120.500 -0.060 0.000 2.512 16 R HA 0.864 5.204 4.340 0.001 0.000 0.291 16 R C -0.533 175.681 176.300 -0.143 0.000 1.097 16 R CA -0.316 55.691 56.100 -0.155 0.000 0.940 16 R CB 0.321 30.428 30.300 -0.321 0.000 1.198 16 R HN 1.633 nan 8.270 nan 0.000 0.429 17 R N 0.173 120.599 120.500 -0.123 0.000 2.879 17 R HA 0.681 5.022 4.340 0.001 0.000 0.291 17 R C -0.142 176.113 176.300 -0.074 0.000 1.246 17 R CA 0.676 56.720 56.100 -0.093 0.000 1.083 17 R CB 0.022 30.285 30.300 -0.061 0.000 1.274 17 R HN 1.777 nan 8.270 nan 0.000 0.393 18 E N -0.320 119.835 120.200 -0.074 0.000 2.444 18 E HA 0.139 4.490 4.350 0.001 0.000 0.209 18 E C 1.593 178.133 176.600 -0.100 0.000 0.806 18 E CA 1.303 57.651 56.400 -0.087 0.000 1.240 18 E CB -0.022 29.649 29.700 -0.047 0.000 1.238 18 E HN 1.196 nan 8.360 nan 0.000 0.591 19 N N 0.482 119.145 118.700 -0.062 0.000 2.422 19 N HA 0.281 5.021 4.740 0.001 0.000 0.181 19 N C 1.175 176.674 175.510 -0.019 0.000 1.080 19 N CA 1.429 54.467 53.050 -0.021 0.000 0.893 19 N CB 0.255 38.748 38.487 0.010 0.000 0.973 19 N HN 0.613 nan 8.380 nan 0.000 0.456 20 T N -2.755 111.739 114.554 -0.099 0.000 2.658 20 T HA 0.520 4.871 4.350 0.001 0.000 0.305 20 T C -1.461 173.154 174.700 -0.142 0.000 1.551 20 T CA -0.717 61.339 62.100 -0.074 0.000 0.985 20 T CB 0.441 69.345 68.868 0.061 0.000 1.731 20 T HN 0.414 nan 8.240 nan 0.000 0.486 21 L N -1.039 120.179 121.223 -0.007 0.000 2.322 21 L HA 0.887 5.228 4.340 0.001 0.000 0.279 21 L C -0.058 176.855 176.870 0.072 0.000 1.036 21 L CA -1.512 53.337 54.840 0.014 0.000 0.807 21 L CB -0.842 41.281 42.059 0.108 0.000 1.226 21 L HN 1.157 nan 8.230 nan 0.000 0.433 22 Y N 0.487 120.829 120.300 0.069 0.000 2.587 22 Y HA 0.701 5.252 4.550 0.001 0.000 0.337 22 Y C -1.128 174.881 175.900 0.181 0.000 1.065 22 Y CA -1.451 56.713 58.100 0.107 0.000 1.126 22 Y CB 1.707 40.200 38.460 0.056 0.000 1.279 22 Y HN 0.712 nan 8.280 nan 0.000 0.489 23 F N 2.519 122.498 119.950 0.048 0.000 2.303 23 F HA 0.518 5.045 4.527 0.001 0.000 0.368 23 F C -0.046 175.782 175.800 0.045 0.000 1.105 23 F CA -1.097 56.939 58.000 0.059 0.000 1.153 23 F CB 0.275 39.330 39.000 0.093 0.000 1.362 23 F HN 0.635 nan 8.300 nan 0.000 0.511 24 E N 1.171 121.142 120.200 -0.381 0.000 2.359 24 E HA 0.306 4.657 4.350 0.001 0.000 0.255 24 E C 0.412 176.591 176.600 -0.701 0.000 1.191 24 E CA -0.007 56.176 56.400 -0.362 0.000 0.952 24 E CB 1.521 31.098 29.700 -0.205 0.000 1.152 24 E HN 0.508 nan 8.360 nan 0.000 0.496 25 S N -1.825 113.616 115.700 -0.431 0.000 2.787 25 S HA 0.464 4.935 4.470 0.001 0.000 0.255 25 S C -0.450 174.069 174.600 -0.136 0.000 1.051 25 S CA 0.377 58.445 58.200 -0.219 0.000 1.124 25 S CB 0.475 63.573 63.200 -0.170 0.000 1.104 25 S HN 0.857 nan 8.310 nan 0.000 0.623 26 A N 0.465 123.210 122.820 -0.125 0.000 2.664 26 A HA 0.671 4.992 4.320 0.001 0.000 0.300 26 A C -0.395 177.164 177.584 -0.041 0.000 1.210 26 A CA 0.120 52.117 52.037 -0.067 0.000 0.863 26 A CB 0.136 19.102 19.000 -0.057 0.000 1.464 26 A HN 0.722 nan 8.150 nan 0.000 0.438 27 K N -0.209 120.176 120.400 -0.025 0.000 2.625 27 K HA 0.859 5.179 4.320 0.001 0.000 0.284 27 K C 0.279 176.877 176.600 -0.003 0.000 0.984 27 K CA -0.027 56.245 56.287 -0.026 0.000 0.865 27 K CB 0.659 33.143 32.500 -0.027 0.000 1.468 27 K HN 1.930 nan 8.250 nan 0.000 0.407 28 G N -0.370 108.430 108.800 0.001 0.000 3.365 28 G HA2 0.556 4.517 3.960 0.001 0.000 0.185 28 G HA3 0.556 4.517 3.960 0.001 0.000 0.185 28 G C 0.417 175.305 174.900 -0.019 0.000 1.565 28 G CA 0.579 45.670 45.100 -0.016 0.000 0.984 28 G HN 1.472 nan 8.290 nan 0.000 0.604 29 R N 1.042 121.534 120.500 -0.013 0.000 2.296 29 R HA 0.497 4.837 4.340 0.001 0.000 0.327 29 R C -0.187 176.135 176.300 0.036 0.000 1.137 29 R CA -0.606 55.490 56.100 -0.007 0.000 1.020 29 R CB -0.482 29.808 30.300 -0.016 0.000 1.110 29 R HN 0.297 nan 8.270 nan 0.000 0.499 30 K N 4.432 124.882 120.400 0.083 0.000 2.234 30 K HA 0.365 4.686 4.320 0.001 0.000 0.282 30 K C -2.339 174.333 176.600 0.121 0.000 1.039 30 K CA -2.521 53.834 56.287 0.113 0.000 0.928 30 K CB 2.047 34.646 32.500 0.164 0.000 1.039 30 K HN 0.460 nan 8.250 nan 0.000 0.470 31 P HA 0.399 nan 4.420 nan 0.000 0.278 31 P C -0.724 176.630 177.300 0.091 0.000 1.266 31 P CA -0.638 62.510 63.100 0.079 0.000 0.807 31 P CB 1.264 32.998 31.700 0.056 0.000 1.094 32 L N 0.095 121.371 121.223 0.088 0.000 2.470 32 L HA 0.483 4.824 4.340 0.001 0.000 0.268 32 L C -0.175 176.747 176.870 0.086 0.000 0.964 32 L CA -0.976 53.918 54.840 0.091 0.000 0.839 32 L CB 2.042 44.166 42.059 0.109 0.000 1.276 32 L HN 0.360 nan 8.230 nan 0.000 0.403 33 A N 3.803 126.664 122.820 0.068 0.000 2.915 33 A HA 0.417 4.738 4.320 0.001 0.000 0.292 33 A C 1.366 178.986 177.584 0.060 0.000 1.632 33 A CA 0.408 52.481 52.037 0.061 0.000 1.337 33 A CB -0.414 18.612 19.000 0.043 0.000 1.111 33 A HN 0.811 nan 8.150 nan 0.000 0.569 34 I N 1.777 122.397 120.570 0.082 0.000 2.248 34 I HA -0.204 3.966 4.170 0.001 0.000 0.248 34 I C 2.125 178.256 176.117 0.023 0.000 1.107 34 I CA 2.418 63.755 61.300 0.061 0.000 1.373 34 I CB -0.788 37.262 38.000 0.083 0.000 1.055 34 I HN 0.823 nan 8.210 nan 0.000 0.418 35 E N 1.486 121.701 120.200 0.025 0.000 2.511 35 E HA 0.082 4.433 4.350 0.001 0.000 0.196 35 E C 1.733 178.343 176.600 0.017 0.000 1.066 35 E CA 0.965 57.373 56.400 0.012 0.000 0.871 35 E CB -0.592 29.115 29.700 0.012 0.000 0.863 35 E HN 0.731 nan 8.360 nan 0.000 0.520 36 G N 1.247 110.059 108.800 0.021 0.000 3.805 36 G HA2 0.398 4.358 3.960 0.001 0.000 0.290 36 G HA3 0.398 4.358 3.960 0.001 0.000 0.290 36 G C 0.035 174.951 174.900 0.026 0.000 1.077 36 G CA -0.399 44.709 45.100 0.013 0.000 0.852 36 G HN 0.065 nan 8.290 nan 0.000 0.531 37 I N -0.241 120.356 120.570 0.046 0.000 2.465 37 I HA 0.333 4.504 4.170 0.001 0.000 0.291 37 I C 0.187 176.386 176.117 0.136 0.000 1.014 37 I CA -1.005 60.337 61.300 0.070 0.000 1.093 37 I CB 2.177 40.199 38.000 0.037 0.000 1.267 37 I HN 0.026 nan 8.210 nan 0.000 0.431 38 Y N 4.298 124.585 120.300 -0.022 0.000 2.464 38 Y HA 0.133 4.684 4.550 0.001 0.000 0.288 38 Y C 0.331 176.197 175.900 -0.056 0.000 1.133 38 Y CA 0.287 58.370 58.100 -0.029 0.000 1.223 38 Y CB 0.543 39.005 38.460 0.003 0.000 1.187 38 Y HN 0.649 nan 8.280 nan 0.000 0.539 39 D N -0.984 119.436 120.400 0.034 0.000 2.692 39 D HA 0.365 5.006 4.640 0.001 0.000 0.303 39 D C -1.280 174.997 176.300 -0.038 0.000 1.278 39 D CA -0.460 53.468 54.000 -0.120 0.000 0.852 39 D CB 1.554 42.278 40.800 -0.127 0.000 1.375 39 D HN 0.033 nan 8.370 nan 0.000 0.453 40 I N -0.863 119.591 120.570 -0.193 0.000 2.619 40 I HA 0.372 4.542 4.170 0.001 0.000 0.292 40 I C -1.375 174.604 176.117 -0.229 0.000 1.100 40 I CA -0.931 60.309 61.300 -0.100 0.000 1.043 40 I CB 2.081 39.986 38.000 -0.158 0.000 1.239 40 I HN 0.235 nan 8.210 nan 0.000 0.420 41 Y N 5.424 125.685 120.300 -0.065 0.000 2.328 41 Y HA 0.517 5.067 4.550 0.000 0.000 0.336 41 Y C -0.223 175.626 175.900 -0.085 0.000 0.960 41 Y CA -1.054 57.047 58.100 0.001 0.000 1.134 41 Y CB 1.740 40.253 38.460 0.088 0.000 1.166 41 Y HN 0.265 nan 8.280 nan 0.000 0.464 42 I N 4.615 125.164 120.570 -0.035 0.000 2.307 42 I HA 0.098 4.268 4.170 0.001 0.000 0.289 42 I C -0.432 175.715 176.117 0.051 0.000 1.021 42 I CA -0.784 60.519 61.300 0.005 0.000 1.224 42 I CB 0.396 38.372 38.000 -0.040 0.000 1.376 42 I HN 0.758 nan 8.210 nan 0.000 0.470 43 Y N 3.967 124.347 120.300 0.133 0.000 2.442 43 Y HA 0.367 4.917 4.550 -0.000 0.000 0.250 43 Y C 1.491 177.455 175.900 0.106 0.000 1.113 43 Y CA -0.100 58.059 58.100 0.099 0.000 1.273 43 Y CB 0.921 39.376 38.460 -0.009 0.000 1.138 43 Y HN 0.573 nan 8.280 nan 0.000 0.522 44 G N -1.875 107.072 108.800 0.244 0.000 3.075 44 G HA2 0.193 4.153 3.960 0.001 0.000 0.253 44 G HA3 0.193 4.153 3.960 0.001 0.000 0.253 44 G C -1.046 173.915 174.900 0.102 0.000 1.353 44 G CA -0.566 44.642 45.100 0.179 0.000 1.051 44 G HN 0.121 nan 8.290 nan 0.000 0.553 45 H N 0.174 119.383 119.070 0.232 0.000 2.923 45 H HA 0.351 4.908 4.556 0.001 0.000 0.251 45 H C -0.447 175.006 175.328 0.209 0.000 1.741 45 H CA 0.084 56.248 56.048 0.194 0.000 1.387 45 H CB 0.224 30.073 29.762 0.146 0.000 1.740 45 H HN -0.041 nan 8.280 nan 0.000 0.544 46 V N 3.493 123.601 119.914 0.323 0.000 2.483 46 V HA 0.136 4.256 4.120 0.001 0.000 0.295 46 V C -0.039 176.209 176.094 0.256 0.000 1.035 46 V CA -0.801 61.698 62.300 0.331 0.000 0.896 46 V CB 1.700 33.749 31.823 0.377 0.000 0.986 46 V HN 0.618 nan 8.190 nan 0.000 0.447 47 N N 4.955 123.772 118.700 0.196 0.000 2.405 47 N HA 0.656 5.397 4.740 0.001 0.000 0.299 47 N C -0.939 174.639 175.510 0.114 0.000 1.075 47 N CA -0.332 52.795 53.050 0.128 0.000 0.884 47 N CB 2.025 40.556 38.487 0.074 0.000 1.194 47 N HN 0.467 nan 8.380 nan 0.000 0.491 48 I N 0.313 120.935 120.570 0.087 0.000 2.465 48 I HA 0.283 4.453 4.170 0.001 0.000 0.291 48 I C 0.591 176.722 176.117 0.023 0.000 1.014 48 I CA -0.916 60.423 61.300 0.065 0.000 1.093 48 I CB 2.006 40.039 38.000 0.056 0.000 1.267 48 I HN 0.468 nan 8.210 nan 0.000 0.431 49 T N 0.667 115.232 114.554 0.018 0.000 2.904 49 T HA 0.085 4.435 4.350 0.001 0.000 0.290 49 T C 1.264 175.962 174.700 -0.002 0.000 1.018 49 T CA -0.136 61.965 62.100 0.002 0.000 1.075 49 T CB 1.508 70.375 68.868 -0.003 0.000 0.986 49 T HN 0.724 nan 8.240 nan 0.000 0.523 50 S N 0.868 116.564 115.700 -0.007 0.000 2.469 50 S HA -0.080 4.390 4.470 0.001 0.000 0.238 50 S C 2.210 176.820 174.600 0.016 0.000 0.998 50 S CA 1.257 59.455 58.200 -0.003 0.000 0.957 50 S CB -1.001 62.193 63.200 -0.010 0.000 0.764 50 S HN 1.040 nan 8.310 nan 0.000 0.514 51 Q N 0.149 119.957 119.800 0.013 0.000 2.376 51 Q HA 0.608 4.948 4.340 0.001 0.000 0.206 51 Q C 2.288 178.337 176.000 0.082 0.000 0.921 51 Q CA 0.954 56.776 55.803 0.031 0.000 0.911 51 Q CB -1.015 27.714 28.738 -0.015 0.000 1.032 51 Q HN 0.868 nan 8.270 nan 0.000 0.510 52 A N 0.715 123.569 122.820 0.056 0.000 1.855 52 A HA 0.296 4.617 4.320 0.001 0.000 0.213 52 A C 2.701 180.342 177.584 0.095 0.000 1.195 52 A CA 2.371 54.460 52.037 0.087 0.000 0.610 52 A CB -1.125 17.909 19.000 0.057 0.000 0.837 52 A HN 1.316 nan 8.150 nan 0.000 0.444 53 L N -0.003 121.220 121.223 -0.001 0.000 1.997 53 L HA -0.282 4.059 4.340 0.001 0.000 0.216 53 L C 2.719 179.588 176.870 -0.001 0.000 1.074 53 L CA 3.232 57.992 54.840 -0.133 0.000 0.763 53 L CB -2.311 39.600 42.059 -0.246 0.000 0.890 53 L HN 0.819 nan 8.230 nan 0.000 0.434 54 H N -2.335 116.745 119.070 0.017 0.000 2.319 54 H HA -0.250 4.307 4.556 0.001 0.000 0.299 54 H C 2.285 177.688 175.328 0.126 0.000 1.092 54 H CA 2.627 58.724 56.048 0.082 0.000 1.302 54 H CB -0.147 29.664 29.762 0.081 0.000 1.373 54 H HN 0.677 nan 8.280 nan 0.000 0.497 55 Y N 1.186 121.522 120.300 0.060 0.000 2.014 55 Y HA -0.289 4.262 4.550 0.001 0.000 0.270 55 Y C 3.226 179.095 175.900 -0.052 0.000 1.145 55 Y CA 2.746 60.842 58.100 -0.006 0.000 1.106 55 Y CB -1.098 37.392 38.460 0.050 0.000 0.968 55 Y HN 0.178 nan 8.280 nan 0.000 0.484 56 I N -0.085 120.502 120.570 0.027 0.000 2.381 56 I HA -0.215 3.955 4.170 0.001 0.000 0.255 56 I C 2.456 178.529 176.117 -0.073 0.000 1.140 56 I CA 2.493 63.751 61.300 -0.069 0.000 1.404 56 I CB -2.126 35.861 38.000 -0.022 0.000 1.075 56 I HN 0.509 nan 8.210 nan 0.000 0.433 57 A N -1.422 121.393 122.820 -0.009 0.000 1.898 57 A HA -0.114 4.207 4.320 0.001 0.000 0.214 57 A C 2.204 179.740 177.584 -0.080 0.000 1.183 57 A CA 1.265 53.350 52.037 0.080 0.000 0.622 57 A CB -0.442 18.702 19.000 0.240 0.000 0.824 57 A HN 0.637 nan 8.150 nan 0.000 0.444 58 Q N -0.460 119.225 119.800 -0.192 0.000 2.172 58 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 58 Q C 2.148 178.043 176.000 -0.175 0.000 0.964 58 Q CA 1.933 57.614 55.803 -0.202 0.000 0.855 58 Q CB -0.563 28.011 28.738 -0.273 0.000 0.918 58 Q HN 0.720 nan 8.270 nan 0.000 0.444 59 K N 0.401 120.659 120.400 -0.237 0.000 2.589 59 K HA 0.167 4.488 4.320 0.001 0.000 0.192 59 K C 1.146 177.662 176.600 -0.141 0.000 1.029 59 K CA 0.801 56.965 56.287 -0.204 0.000 1.031 59 K CB -1.044 31.283 32.500 -0.287 0.000 0.821 59 K HN 0.456 nan 8.250 nan 0.000 0.502 60 G N 0.499 109.219 108.800 -0.134 0.000 2.273 60 G HA2 -0.209 3.752 3.960 0.001 0.000 0.280 60 G HA3 -0.209 3.752 3.960 0.001 0.000 0.280 60 G C 0.096 174.789 174.900 -0.345 0.000 1.047 60 G CA 0.368 45.369 45.100 -0.166 0.000 0.869 60 G HN 0.586 nan 8.290 nan 0.000 0.502 61 I N 0.566 120.970 120.570 -0.277 0.000 2.353 61 I HA 0.478 4.649 4.170 0.001 0.000 0.293 61 I C 0.941 176.858 176.117 -0.334 0.000 0.992 61 I CA -0.931 60.191 61.300 -0.296 0.000 1.268 61 I CB 1.241 39.135 38.000 -0.176 0.000 1.387 61 I HN 0.228 nan 8.210 nan 0.000 0.478 62 L N 5.551 126.483 121.223 -0.484 0.000 2.325 62 L HA 0.711 5.051 4.340 0.001 0.000 0.278 62 L C -0.749 175.794 176.870 -0.546 0.000 1.023 62 L CA -0.707 53.836 54.840 -0.495 0.000 0.811 62 L CB 1.587 43.223 42.059 -0.705 0.000 1.249 62 L HN 0.398 nan 8.230 nan 0.000 0.431 63 I N 2.331 122.659 120.570 -0.404 0.000 2.377 63 I HA 0.398 4.568 4.170 0.001 0.000 0.293 63 I C -0.477 175.164 176.117 -0.794 0.000 0.987 63 I CA -0.511 60.446 61.300 -0.572 0.000 1.185 63 I CB 1.231 38.986 38.000 -0.408 0.000 1.341 63 I HN 0.587 nan 8.210 nan 0.000 0.455 64 H N 6.297 124.958 119.070 -0.680 0.000 2.466 64 H HA 0.482 5.039 4.556 0.001 0.000 0.338 64 H C -0.891 173.933 175.328 -0.841 0.000 1.091 64 H CA -0.427 55.228 56.048 -0.655 0.000 1.207 64 H CB 1.442 30.788 29.762 -0.694 0.000 1.466 64 H HN 0.330 nan 8.280 nan 0.000 0.493 65 F N 1.772 121.425 119.950 -0.495 0.000 2.541 65 F HA 0.534 5.061 4.527 0.000 0.000 0.331 65 F C -0.262 175.007 175.800 -0.885 0.000 1.057 65 F CA -0.823 56.916 58.000 -0.436 0.000 0.975 65 F CB 1.399 40.245 39.000 -0.257 0.000 1.246 65 F HN 0.277 nan 8.300 nan 0.000 0.484 66 F N 0.177 120.081 119.950 -0.075 0.000 2.581 66 F HA 0.274 4.801 4.527 -0.000 0.000 0.311 66 F C 0.777 176.580 175.800 0.004 0.000 1.113 66 F CA -1.051 56.883 58.000 -0.111 0.000 0.935 66 F CB 1.545 40.355 39.000 -0.317 0.000 1.232 66 F HN 0.494 nan 8.300 nan 0.000 0.445 67 N N 1.793 120.640 118.700 0.245 0.000 2.144 67 N HA -0.397 4.344 4.740 0.001 0.000 0.165 67 N C 1.259 176.882 175.510 0.189 0.000 0.756 67 N CA 3.183 56.265 53.050 0.053 0.000 0.879 67 N CB -0.127 38.148 38.487 -0.352 0.000 0.975 67 N HN 0.986 nan 8.380 nan 0.000 1.054 68 H N -5.884 113.200 119.070 0.023 0.000 1.811 68 H HA -0.142 4.414 4.556 0.000 0.000 0.115 68 H C 0.163 175.623 175.328 0.219 0.000 0.635 68 H CA 0.819 56.933 56.048 0.110 0.000 0.415 68 H CB -1.404 28.411 29.762 0.087 0.000 0.314 68 H HN 0.470 nan 8.280 nan 0.000 0.211 69 Y N 1.152 121.219 120.300 -0.389 0.000 2.584 69 Y HA 0.696 5.249 4.550 0.005 0.000 0.254 69 Y C 1.521 177.535 175.900 0.189 0.000 1.177 69 Y CA 0.277 58.206 58.100 -0.285 0.000 1.216 69 Y CB 0.756 39.003 38.460 -0.355 0.000 1.172 69 Y HN 0.458 nan 8.280 nan 0.000 0.529 70 G N 0.093 108.959 108.800 0.110 0.000 2.255 70 G HA2 -0.309 3.651 3.960 0.001 0.000 0.196 70 G HA3 -0.309 3.651 3.960 0.001 0.000 0.196 70 G C -0.387 174.573 174.900 0.099 0.000 0.998 70 G CA -0.224 45.046 45.100 0.283 0.000 0.656 70 G HN 0.500 nan 8.290 nan 0.000 0.490 71 Y N 2.318 122.465 120.300 -0.256 0.000 2.377 71 Y HA 0.619 5.168 4.550 -0.001 0.000 0.330 71 Y C 0.384 176.353 175.900 0.115 0.000 1.108 71 Y CA -2.524 55.523 58.100 -0.088 0.000 1.308 71 Y CB 0.016 38.313 38.460 -0.270 0.000 1.216 71 Y HN 0.363 nan 8.280 nan 0.000 0.518 72 Y N 5.903 126.082 120.300 -0.202 0.000 2.810 72 Y HA 0.011 4.561 4.550 -0.000 0.000 0.332 72 Y C 0.437 176.111 175.900 -0.377 0.000 1.243 72 Y CA 0.934 58.822 58.100 -0.352 0.000 1.537 72 Y CB 0.557 38.819 38.460 -0.330 0.000 1.265 72 Y HN 0.896 nan 8.280 nan 0.000 0.572 73 D N 2.489 122.402 120.400 -0.811 0.000 2.470 73 D HA 0.325 4.965 4.640 0.001 0.000 0.238 73 D C 0.230 176.143 176.300 -0.645 0.000 1.054 73 D CA 1.048 54.824 54.000 -0.374 0.000 0.896 73 D CB 0.651 41.377 40.800 -0.123 0.000 1.118 73 D HN 0.834 nan 8.370 nan 0.000 0.497 74 G N -1.721 106.422 108.800 -1.096 0.000 2.313 74 G HA2 0.421 4.381 3.960 0.001 0.000 0.296 74 G HA3 0.421 4.381 3.960 0.001 0.000 0.296 74 G C -1.305 173.524 174.900 -0.117 0.000 1.356 74 G CA -0.525 44.268 45.100 -0.511 0.000 0.833 74 G HN -0.072 nan 8.290 nan 0.000 0.552 75 T N -0.132 114.554 114.554 0.221 0.000 2.923 75 T HA 0.519 4.870 4.350 0.001 0.000 0.311 75 T C -1.681 173.240 174.700 0.368 0.000 1.183 75 T CA -0.373 61.946 62.100 0.365 0.000 1.020 75 T CB 1.780 70.953 68.868 0.509 0.000 1.165 75 T HN 0.887 nan 8.240 nan 0.000 0.482 76 F N 3.751 123.819 119.950 0.196 0.000 2.371 76 F HA 0.626 5.153 4.527 0.000 0.000 0.363 76 F C -1.291 174.564 175.800 0.091 0.000 1.122 76 F CA -0.874 57.215 58.000 0.148 0.000 1.129 76 F CB 0.289 39.372 39.000 0.138 0.000 1.173 76 F HN 0.528 nan 8.300 nan 0.000 0.489 77 Y N 8.502 128.433 120.300 -0.615 0.000 2.331 77 Y HA 0.493 5.044 4.550 0.001 0.000 0.338 77 Y C -2.254 173.169 175.900 -0.795 0.000 0.976 77 Y CA -2.718 55.052 58.100 -0.550 0.000 1.137 77 Y CB 1.025 39.405 38.460 -0.133 0.000 1.172 77 Y HN 0.474 nan 8.280 nan 0.000 0.478 78 P HA 0.309 nan 4.420 nan 0.000 0.292 78 P C -0.662 176.547 177.300 -0.152 0.000 1.283 78 P CA -0.535 62.265 63.100 -0.500 0.000 0.835 78 P CB 0.861 32.348 31.700 -0.354 0.000 1.017 79 R N 2.221 122.687 120.500 -0.058 0.000 2.543 79 R HA -0.150 4.191 4.340 0.001 0.000 0.280 79 R C 0.363 176.685 176.300 0.035 0.000 0.885 79 R CA 0.868 56.974 56.100 0.009 0.000 1.130 79 R CB -1.656 28.649 30.300 0.009 0.000 0.871 79 R HN 0.624 nan 8.270 nan 0.000 0.424 80 E N 1.295 121.485 120.200 -0.018 0.000 2.360 80 E HA 0.115 4.466 4.350 0.001 0.000 0.269 80 E C 1.329 177.795 176.600 -0.223 0.000 1.022 80 E CA 0.684 56.936 56.400 -0.248 0.000 0.887 80 E CB 1.055 30.603 29.700 -0.253 0.000 0.990 80 E HN 0.799 nan 8.360 nan 0.000 0.426 81 T N 1.520 115.875 114.554 -0.331 0.000 2.925 81 T HA 0.097 4.448 4.350 0.001 0.000 0.245 81 T C 0.882 175.479 174.700 -0.171 0.000 1.025 81 T CA 0.039 62.033 62.100 -0.178 0.000 1.149 81 T CB 0.003 68.802 68.868 -0.115 0.000 0.866 81 T HN 0.220 nan 8.240 nan 0.000 0.437 82 L N 2.800 123.884 121.223 -0.232 0.000 2.371 82 L HA 0.658 4.998 4.340 0.001 0.000 0.272 82 L C -0.876 175.909 176.870 -0.142 0.000 1.124 82 L CA -0.892 53.856 54.840 -0.153 0.000 0.816 82 L CB 0.797 42.773 42.059 -0.139 0.000 1.129 82 L HN 0.327 nan 8.230 nan 0.000 0.448 83 L N 0.319 121.493 121.223 -0.083 0.000 2.847 83 L HA 0.310 4.650 4.340 0.001 0.000 0.261 83 L C -0.008 176.843 176.870 -0.031 0.000 0.926 83 L CA -0.281 54.524 54.840 -0.058 0.000 1.010 83 L CB 1.452 43.477 42.059 -0.057 0.000 1.538 83 L HN 0.454 nan 8.230 nan 0.000 0.465 84 S N 2.196 117.886 115.700 -0.017 0.000 2.384 84 S HA 0.265 4.735 4.470 0.001 0.000 0.217 84 S C 1.571 176.172 174.600 0.002 0.000 1.041 84 S CA 1.316 59.513 58.200 -0.005 0.000 0.948 84 S CB -0.229 62.973 63.200 0.003 0.000 0.872 84 S HN 1.555 nan 8.310 nan 0.000 0.512 85 G N 1.534 110.339 108.800 0.008 0.000 2.200 85 G HA2 -0.305 3.656 3.960 0.001 0.000 0.267 85 G HA3 -0.305 3.656 3.960 0.001 0.000 0.267 85 G C 0.551 175.461 174.900 0.017 0.000 0.993 85 G CA 1.096 46.204 45.100 0.013 0.000 0.701 85 G HN 0.592 nan 8.290 nan 0.000 0.524 86 D N -0.978 119.432 120.400 0.016 0.000 2.455 86 D HA 0.134 4.774 4.640 0.001 0.000 0.228 86 D C 2.310 178.629 176.300 0.030 0.000 1.070 86 D CA 0.623 54.635 54.000 0.020 0.000 0.881 86 D CB 0.185 40.992 40.800 0.013 0.000 1.087 86 D HN 0.445 nan 8.370 nan 0.000 0.498 87 L N 0.502 121.743 121.223 0.031 0.000 2.446 87 L HA 0.211 4.551 4.340 0.001 0.000 0.219 87 L C 2.448 179.354 176.870 0.059 0.000 1.116 87 L CA 0.981 55.848 54.840 0.045 0.000 0.844 87 L CB -0.354 41.727 42.059 0.037 0.000 0.970 87 L HN -0.003 nan 8.230 nan 0.000 0.457 88 I N -0.856 119.743 120.570 0.047 0.000 2.315 88 I HA -0.153 4.018 4.170 0.001 0.000 0.248 88 I C 2.393 178.553 176.117 0.072 0.000 1.117 88 I CA 2.161 63.494 61.300 0.055 0.000 1.404 88 I CB -1.234 36.788 38.000 0.035 0.000 1.071 88 I HN 0.350 nan 8.210 nan 0.000 0.419 89 I N -0.629 119.978 120.570 0.061 0.000 2.315 89 I HA -0.287 3.884 4.170 0.001 0.000 0.251 89 I C 2.718 178.895 176.117 0.100 0.000 1.125 89 I CA 1.671 63.013 61.300 0.069 0.000 1.392 89 I CB -0.275 37.753 38.000 0.047 0.000 1.065 89 I HN 0.356 nan 8.210 nan 0.000 0.424 90 R N -0.429 120.138 120.500 0.112 0.000 2.297 90 R HA -0.039 4.302 4.340 0.001 0.000 0.197 90 R C 2.020 178.484 176.300 0.273 0.000 0.943 90 R CA 0.303 56.502 56.100 0.166 0.000 1.038 90 R CB 0.132 30.508 30.300 0.126 0.000 0.957 90 R HN 0.471 nan 8.270 nan 0.000 0.484 91 Q N -0.337 119.598 119.800 0.225 0.000 2.226 91 Q HA 0.075 4.416 4.340 0.001 0.000 0.199 91 Q C 1.683 177.913 176.000 0.383 0.000 0.945 91 Q CA 0.700 56.685 55.803 0.304 0.000 0.861 91 Q CB 0.218 29.075 28.738 0.200 0.000 0.953 91 Q HN 0.261 nan 8.270 nan 0.000 0.490 92 A N 0.832 123.800 122.820 0.246 0.000 2.172 92 A HA -0.162 4.159 4.320 0.001 0.000 0.216 92 A C 1.716 179.458 177.584 0.263 0.000 1.154 92 A CA 1.234 53.408 52.037 0.229 0.000 0.701 92 A CB -0.339 18.739 19.000 0.130 0.000 0.789 92 A HN 0.521 nan 8.150 nan 0.000 0.465 93 E N -1.096 119.247 120.200 0.239 0.000 2.190 93 E HA -0.117 4.234 4.350 0.001 0.000 0.191 93 E C 1.101 177.748 176.600 0.077 0.000 0.978 93 E CA 0.377 56.856 56.400 0.132 0.000 0.839 93 E CB -0.056 29.676 29.700 0.053 0.000 0.787 93 E HN 0.773 nan 8.360 nan 0.000 0.473 94 H N -1.321 117.806 119.070 0.095 0.000 2.555 94 H HA -0.015 4.541 4.556 0.001 0.000 0.269 94 H C 1.015 176.320 175.328 -0.038 0.000 0.988 94 H CA 0.953 56.954 56.048 -0.078 0.000 1.178 94 H CB 0.094 29.692 29.762 -0.272 0.000 1.373 94 H HN 0.246 nan 8.280 nan 0.000 0.588 95 Y N 0.123 120.585 120.300 0.270 0.000 2.230 95 Y HA -0.013 4.537 4.550 0.001 0.000 0.294 95 Y C 1.739 177.725 175.900 0.143 0.000 1.120 95 Y CA 0.826 59.111 58.100 0.310 0.000 1.129 95 Y CB -0.236 38.438 38.460 0.357 0.000 1.040 95 Y HN 0.042 nan 8.280 nan 0.000 0.519 96 L N 0.716 122.009 121.223 0.117 0.000 2.046 96 L HA -0.213 4.127 4.340 0.001 0.000 0.208 96 L C 1.102 177.926 176.870 -0.077 0.000 1.077 96 L CA 1.255 56.095 54.840 0.000 0.000 0.747 96 L CB -0.790 41.318 42.059 0.081 0.000 0.896 96 L HN 0.231 nan 8.230 nan 0.000 0.432 97 N N 1.054 119.711 118.700 -0.072 0.000 2.452 97 N HA -0.040 4.701 4.740 0.001 0.000 0.266 97 N C 0.503 175.951 175.510 -0.102 0.000 1.175 97 N CA 0.253 53.247 53.050 -0.093 0.000 0.945 97 N CB 1.046 39.457 38.487 -0.126 0.000 1.063 97 N HN 0.214 nan 8.380 nan 0.000 0.472 98 K N 2.563 122.909 120.400 -0.090 0.000 2.228 98 K HA -0.019 4.302 4.320 0.001 0.000 0.202 98 K C 0.937 177.505 176.600 -0.054 0.000 1.051 98 K CA 0.772 57.007 56.287 -0.087 0.000 0.960 98 K CB 0.385 32.842 32.500 -0.073 0.000 0.743 98 K HN 0.596 nan 8.250 nan 0.000 0.458 99 E N 1.141 121.312 120.200 -0.047 0.000 2.216 99 E HA -0.074 4.276 4.350 0.001 0.000 0.192 99 E C 1.636 178.239 176.600 0.004 0.000 0.988 99 E CA 0.716 57.102 56.400 -0.022 0.000 0.834 99 E CB 0.153 29.831 29.700 -0.037 0.000 0.772 99 E HN 0.280 nan 8.360 nan 0.000 0.479 100 K N 0.827 121.211 120.400 -0.026 0.000 2.076 100 K HA -0.039 4.282 4.320 0.001 0.000 0.204 100 K C 2.302 178.921 176.600 0.032 0.000 1.051 100 K CA 0.478 56.773 56.287 0.012 0.000 0.949 100 K CB -0.044 32.381 32.500 -0.125 0.000 0.726 100 K HN -0.044 nan 8.250 nan 0.000 0.443 101 R N 1.160 121.636 120.500 -0.039 0.000 2.083 101 R HA -0.166 4.174 4.340 0.001 0.000 0.237 101 R C 2.219 178.548 176.300 0.047 0.000 1.137 101 R CA 1.225 57.308 56.100 -0.028 0.000 0.951 101 R CB -0.320 29.986 30.300 0.010 0.000 0.851 101 R HN 0.022 nan 8.270 nan 0.000 0.434 102 L N 0.518 121.771 121.223 0.051 0.000 2.081 102 L HA -0.179 4.162 4.340 0.001 0.000 0.212 102 L C 2.088 179.022 176.870 0.107 0.000 1.080 102 L CA 1.620 56.500 54.840 0.068 0.000 0.754 102 L CB -0.827 41.264 42.059 0.054 0.000 0.893 102 L HN 0.227 nan 8.230 nan 0.000 0.433 103 F N -0.636 119.295 119.950 -0.033 0.000 2.060 103 F HA -0.202 4.326 4.527 0.002 0.000 0.295 103 F C 2.226 177.969 175.800 -0.094 0.000 1.120 103 F CA 1.582 59.551 58.000 -0.051 0.000 1.205 103 F CB -0.576 38.406 39.000 -0.031 0.000 0.986 103 F HN -0.019 nan 8.300 nan 0.000 0.470 104 L N -0.028 121.038 121.223 -0.262 0.000 1.989 104 L HA -0.242 4.098 4.340 0.001 0.000 0.211 104 L C 2.814 179.481 176.870 -0.340 0.000 1.071 104 L CA 1.357 55.930 54.840 -0.446 0.000 0.749 104 L CB -1.298 40.628 42.059 -0.222 0.000 0.890 104 L HN 0.262 nan 8.230 nan 0.000 0.431 105 A N 0.158 122.986 122.820 0.014 0.000 1.896 105 A HA -0.329 3.992 4.320 0.001 0.000 0.220 105 A C 2.312 179.912 177.584 0.027 0.000 1.206 105 A CA 2.438 54.571 52.037 0.159 0.000 0.647 105 A CB -0.585 18.495 19.000 0.134 0.000 0.828 105 A HN 0.351 nan 8.150 nan 0.000 0.455 106 K N -0.263 120.086 120.400 -0.086 0.000 2.147 106 K HA -0.079 4.242 4.320 0.001 0.000 0.205 106 K C 2.347 178.846 176.600 -0.168 0.000 1.049 106 K CA 1.387 57.614 56.287 -0.099 0.000 0.936 106 K CB -0.095 32.352 32.500 -0.087 0.000 0.722 106 K HN 0.590 nan 8.250 nan 0.000 0.446 107 S N 0.644 116.137 115.700 -0.345 0.000 2.345 107 S HA -0.080 4.390 4.470 0.001 0.000 0.219 107 S C 1.622 176.088 174.600 -0.224 0.000 1.031 107 S CA 0.887 58.852 58.200 -0.392 0.000 0.984 107 S CB -0.439 62.353 63.200 -0.680 0.000 0.874 107 S HN 0.120 nan 8.310 nan 0.000 0.451 108 F N 2.073 121.938 119.950 -0.141 0.000 2.085 108 F HA -0.177 4.351 4.527 0.001 0.000 0.299 108 F C 2.464 178.202 175.800 -0.103 0.000 1.096 108 F CA 0.547 58.490 58.000 -0.095 0.000 1.227 108 F CB -1.306 37.666 39.000 -0.046 0.000 0.983 108 F HN 0.016 nan 8.300 nan 0.000 0.482 109 V N -0.901 119.070 119.914 0.095 0.000 2.453 109 V HA -0.238 3.882 4.120 0.001 0.000 0.247 109 V C 2.169 178.241 176.094 -0.036 0.000 1.048 109 V CA 2.136 64.441 62.300 0.008 0.000 1.049 109 V CB -1.099 30.718 31.823 -0.010 0.000 0.672 109 V HN 0.386 nan 8.190 nan 0.000 0.457 110 T N 0.736 115.256 114.554 -0.056 0.000 2.652 110 T HA -0.149 4.202 4.350 0.001 0.000 0.267 110 T C 1.990 176.642 174.700 -0.080 0.000 1.039 110 T CA 1.674 63.732 62.100 -0.070 0.000 1.153 110 T CB -0.826 67.988 68.868 -0.091 0.000 0.863 110 T HN 0.582 nan 8.240 nan 0.000 0.428 111 G N 0.958 109.705 108.800 -0.088 0.000 2.450 111 G HA2 -0.027 3.933 3.960 0.001 0.000 0.220 111 G HA3 -0.027 3.933 3.960 0.001 0.000 0.220 111 G C 1.630 176.463 174.900 -0.111 0.000 1.130 111 G CA 0.987 46.025 45.100 -0.103 0.000 0.760 111 G HN 0.585 nan 8.290 nan 0.000 0.557 112 G N -0.036 108.714 108.800 -0.084 0.000 2.524 112 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 112 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 112 G C 1.820 176.627 174.900 -0.154 0.000 1.239 112 G CA 1.808 46.839 45.100 -0.115 0.000 0.798 112 G HN 0.429 nan 8.290 nan 0.000 0.557 113 T N 0.446 114.925 114.554 -0.126 0.000 3.035 113 T HA 0.091 4.441 4.350 0.001 0.000 0.268 113 T C 2.485 177.120 174.700 -0.109 0.000 1.109 113 T CA 2.386 64.411 62.100 -0.126 0.000 1.119 113 T CB -0.290 68.538 68.868 -0.067 0.000 0.900 113 T HN 0.456 nan 8.240 nan 0.000 0.503 114 K N 1.417 121.755 120.400 -0.104 0.000 2.098 114 K HA 0.145 4.466 4.320 0.001 0.000 0.203 114 K C 2.119 178.649 176.600 -0.115 0.000 1.051 114 K CA 1.104 57.335 56.287 -0.094 0.000 0.957 114 K CB -0.885 31.565 32.500 -0.084 0.000 0.738 114 K HN 0.487 nan 8.250 nan 0.000 0.447 115 N N 0.393 119.010 118.700 -0.139 0.000 2.309 115 N HA -0.046 4.695 4.740 0.001 0.000 0.182 115 N C 1.843 177.251 175.510 -0.171 0.000 1.018 115 N CA 1.448 54.409 53.050 -0.149 0.000 0.876 115 N CB -0.066 38.326 38.487 -0.157 0.000 0.972 115 N HN 0.443 nan 8.380 nan 0.000 0.434 116 M N 0.322 119.791 119.600 -0.218 0.000 2.229 116 M HA -0.097 4.384 4.480 0.001 0.000 0.264 116 M C 1.883 178.128 176.300 -0.092 0.000 1.063 116 M CA 1.093 56.226 55.300 -0.278 0.000 1.114 116 M CB -0.169 32.095 32.600 -0.560 0.000 1.387 116 M HN -0.042 nan 8.290 nan 0.000 0.420 117 E N 1.275 121.415 120.200 -0.099 0.000 2.107 117 E HA -0.101 4.249 4.350 0.001 0.000 0.191 117 E C 2.176 178.699 176.600 -0.128 0.000 0.982 117 E CA 2.016 58.373 56.400 -0.072 0.000 0.809 117 E CB -0.213 29.453 29.700 -0.057 0.000 0.756 117 E HN 0.378 nan 8.360 nan 0.000 0.459 118 R N 0.848 121.259 120.500 -0.149 0.000 2.193 118 R HA -0.019 4.322 4.340 0.001 0.000 0.229 118 R C 1.909 178.027 176.300 -0.304 0.000 1.110 118 R CA 1.611 57.607 56.100 -0.174 0.000 0.988 118 R CB -1.393 28.827 30.300 -0.134 0.000 0.871 118 R HN 0.189 nan 8.270 nan 0.000 0.458 119 N N 0.049 118.500 118.700 -0.414 0.000 2.207 119 N HA 0.003 4.744 4.740 0.001 0.000 0.182 119 N C 1.521 176.339 175.510 -1.152 0.000 1.020 119 N CA 1.041 53.543 53.050 -0.913 0.000 0.858 119 N CB -0.072 37.902 38.487 -0.855 0.000 0.991 119 N HN 0.305 nan 8.380 nan 0.000 0.427 120 L N 1.416 122.308 121.223 -0.552 0.000 2.275 120 L HA -0.057 4.284 4.340 0.001 0.000 0.215 120 L C 2.436 179.199 176.870 -0.178 0.000 1.119 120 L CA 1.403 56.071 54.840 -0.287 0.000 0.790 120 L CB -0.755 41.255 42.059 -0.081 0.000 0.919 120 L HN 0.224 nan 8.230 nan 0.000 0.443 121 K N -1.059 119.220 120.400 -0.202 0.000 2.243 121 K HA 0.029 4.349 4.320 0.001 0.000 0.201 121 K C 1.726 178.277 176.600 -0.082 0.000 1.051 121 K CA 1.070 57.294 56.287 -0.104 0.000 0.970 121 K CB -0.630 31.816 32.500 -0.089 0.000 0.755 121 K HN 0.377 nan 8.250 nan 0.000 0.465 122 N N -0.650 117.944 118.700 -0.177 0.000 2.395 122 N HA -0.031 4.710 4.740 0.001 0.000 0.175 122 N C 1.137 176.752 175.510 0.176 0.000 1.029 122 N CA 0.754 53.775 53.050 -0.049 0.000 0.897 122 N CB 0.051 38.465 38.487 -0.121 0.000 0.991 122 N HN 0.627 nan 8.380 nan 0.000 0.441 123 W N 0.407 121.702 121.300 -0.007 0.000 3.003 123 W HA 0.391 5.051 4.660 0.000 0.000 0.257 123 W C 0.972 177.497 176.519 0.010 0.000 1.308 123 W CA 0.340 57.673 57.345 -0.019 0.000 1.529 123 W CB -0.687 28.720 29.460 -0.089 0.000 1.115 123 W HN 0.107 nan 8.180 nan 0.000 0.659 124 G N 0.795 109.712 108.800 0.195 0.000 2.203 124 G HA2 -0.244 3.717 3.960 0.001 0.000 0.231 124 G HA3 -0.244 3.717 3.960 0.001 0.000 0.231 124 G C 0.566 175.548 174.900 0.137 0.000 1.058 124 G CA -0.009 45.175 45.100 0.139 0.000 0.781 124 G HN 0.190 nan 8.290 nan 0.000 0.496 125 I N 0.137 120.776 120.570 0.115 0.000 3.462 125 I HA 0.117 4.287 4.170 0.001 0.000 0.290 125 I C 2.101 178.261 176.117 0.072 0.000 1.236 125 I CA 1.514 62.878 61.300 0.107 0.000 1.418 125 I CB -0.494 37.558 38.000 0.088 0.000 1.102 125 I HN 0.969 nan 8.210 nan 0.000 0.441 126 K N 1.731 122.159 120.400 0.047 0.000 3.490 126 K HA -0.091 4.230 4.320 0.001 0.000 0.273 126 K C 0.183 176.801 176.600 0.030 0.000 0.916 126 K CA 0.943 57.249 56.287 0.030 0.000 0.718 126 K CB -2.828 29.693 32.500 0.034 0.000 1.477 126 K HN 0.572 nan 8.250 nan 0.000 0.452 127 A N 0.034 122.871 122.820 0.028 0.000 2.310 127 A HA 0.779 5.099 4.320 0.001 0.000 0.304 127 A C 0.393 177.991 177.584 0.023 0.000 1.231 127 A CA 0.212 52.269 52.037 0.033 0.000 0.799 127 A CB 0.762 19.794 19.000 0.054 0.000 1.162 127 A HN 1.830 nan 8.150 nan 0.000 0.486 128 K N 1.340 121.743 120.400 0.004 0.000 2.278 128 K HA 0.555 4.876 4.320 0.001 0.000 0.289 128 K C 0.685 177.273 176.600 -0.020 0.000 1.080 128 K CA 0.361 56.638 56.287 -0.016 0.000 0.934 128 K CB -0.250 32.226 32.500 -0.039 0.000 1.093 128 K HN 1.833 nan 8.250 nan 0.000 0.459 129 L N 0.569 121.805 121.223 0.022 0.000 2.463 129 L HA 0.132 4.473 4.340 0.001 0.000 0.219 129 L C 2.541 179.446 176.870 0.058 0.000 1.088 129 L CA 1.555 56.447 54.840 0.087 0.000 0.849 129 L CB -1.020 41.127 42.059 0.147 0.000 1.012 129 L HN 0.737 nan 8.230 nan 0.000 0.468 130 S N -0.008 115.695 115.700 0.006 0.000 2.462 130 S HA -0.226 4.245 4.470 0.001 0.000 0.243 130 S C 1.661 176.237 174.600 -0.041 0.000 1.003 130 S CA 1.323 59.520 58.200 -0.006 0.000 0.970 130 S CB -0.605 62.581 63.200 -0.023 0.000 0.762 130 S HN 0.787 nan 8.310 nan 0.000 0.510 131 D N 0.093 120.414 120.400 -0.133 0.000 2.354 131 D HA -0.085 4.555 4.640 0.001 0.000 0.216 131 D C 0.453 176.591 176.300 -0.269 0.000 0.970 131 D CA 0.885 54.744 54.000 -0.235 0.000 0.905 131 D CB -0.164 40.422 40.800 -0.356 0.000 0.903 131 D HN 0.589 nan 8.370 nan 0.000 0.508 132 Y N -0.476 119.817 120.300 -0.011 0.000 2.583 132 Y HA 0.096 4.646 4.550 0.000 0.000 0.294 132 Y C 1.365 177.254 175.900 -0.017 0.000 1.170 132 Y CA -0.762 57.331 58.100 -0.012 0.000 1.265 132 Y CB 0.362 38.814 38.460 -0.014 0.000 1.119 132 Y HN -0.093 nan 8.280 nan 0.000 0.522 133 L N 0.776 122.046 121.223 0.078 0.000 2.121 133 L HA -0.021 4.320 4.340 0.001 0.000 0.200 133 L C 2.383 179.274 176.870 0.035 0.000 1.132 133 L CA 2.266 57.133 54.840 0.044 0.000 0.782 133 L CB -1.265 40.801 42.059 0.012 0.000 0.940 133 L HN 0.360 nan 8.230 nan 0.000 0.458 134 D N -0.800 119.611 120.400 0.017 0.000 2.369 134 D HA -0.282 4.358 4.640 0.001 0.000 0.213 134 D C 1.709 178.025 176.300 0.026 0.000 0.982 134 D CA 1.531 55.540 54.000 0.015 0.000 0.931 134 D CB -0.517 40.285 40.800 0.004 0.000 0.889 134 D HN 0.679 nan 8.370 nan 0.000 0.487 135 E N -1.076 119.151 120.200 0.044 0.000 2.075 135 E HA 0.245 4.595 4.350 0.001 0.000 0.190 135 E C 2.269 178.898 176.600 0.048 0.000 0.969 135 E CA 1.193 57.627 56.400 0.057 0.000 0.815 135 E CB -0.305 29.455 29.700 0.101 0.000 0.776 135 E HN 0.565 nan 8.360 nan 0.000 0.457 136 L N 0.690 121.943 121.223 0.050 0.000 2.270 136 L HA 0.166 4.507 4.340 0.001 0.000 0.210 136 L C 2.149 179.031 176.870 0.020 0.000 1.104 136 L CA 1.780 56.637 54.840 0.028 0.000 0.804 136 L CB -1.468 40.603 42.059 0.020 0.000 0.937 136 L HN 0.206 nan 8.230 nan 0.000 0.450 137 N N 0.014 118.727 118.700 0.022 0.000 2.571 137 N HA -0.062 4.679 4.740 0.001 0.000 0.189 137 N C 0.279 175.804 175.510 0.025 0.000 1.154 137 N CA 1.024 54.087 53.050 0.021 0.000 0.907 137 N CB 0.096 38.594 38.487 0.019 0.000 0.977 137 N HN 0.714 nan 8.380 nan 0.000 0.449 138 D N -0.916 119.498 120.400 0.023 0.000 2.503 138 D HA 0.177 4.818 4.640 0.001 0.000 0.218 138 D C 0.556 176.867 176.300 0.018 0.000 1.183 138 D CA -0.172 53.840 54.000 0.020 0.000 0.827 138 D CB 0.172 40.982 40.800 0.017 0.000 1.034 138 D HN 0.048 nan 8.370 nan 0.000 0.510 139 A N 0.560 123.391 122.820 0.018 0.000 2.387 139 A HA 0.507 4.827 4.320 0.001 0.000 0.251 139 A C 1.751 179.342 177.584 0.013 0.000 1.113 139 A CA 0.798 52.843 52.037 0.015 0.000 0.794 139 A CB 0.400 19.407 19.000 0.012 0.000 1.069 139 A HN 0.240 nan 8.150 nan 0.000 0.506 140 R N -0.347 120.159 120.500 0.010 0.000 2.243 140 R HA 0.301 4.641 4.340 0.001 0.000 0.193 140 R C 0.959 177.263 176.300 0.006 0.000 0.933 140 R CA 1.366 57.471 56.100 0.008 0.000 1.105 140 R CB -0.273 30.031 30.300 0.006 0.000 1.169 140 R HN 0.659 nan 8.270 nan 0.000 0.599 141 K N 0.233 120.637 120.400 0.006 0.000 2.166 141 K HA 0.513 4.834 4.320 0.001 0.000 0.245 141 K C 0.623 177.228 176.600 0.008 0.000 0.967 141 K CA -1.209 55.081 56.287 0.006 0.000 0.863 141 K CB 1.412 33.916 32.500 0.007 0.000 1.107 141 K HN 0.027 nan 8.250 nan 0.000 0.436 142 I N 0.939 121.516 120.570 0.012 0.000 2.617 142 I HA -0.161 4.009 4.170 0.001 0.000 0.256 142 I C 1.731 177.851 176.117 0.005 0.000 1.167 142 I CA 1.252 62.561 61.300 0.015 0.000 1.469 142 I CB -0.168 37.852 38.000 0.033 0.000 1.098 142 I HN 0.751 nan 8.210 nan 0.000 0.436 143 T N -2.388 112.171 114.554 0.008 0.000 3.023 143 T HA -0.046 4.304 4.350 0.001 0.000 0.266 143 T C 1.795 176.493 174.700 -0.003 0.000 1.093 143 T CA 0.597 62.699 62.100 0.004 0.000 1.129 143 T CB -0.090 68.785 68.868 0.012 0.000 0.899 143 T HN 0.096 nan 8.240 nan 0.000 0.491 144 E N 1.521 121.719 120.200 -0.002 0.000 2.107 144 E HA 0.070 4.420 4.350 0.001 0.000 0.191 144 E C 2.025 178.616 176.600 -0.015 0.000 0.982 144 E CA 0.399 56.795 56.400 -0.005 0.000 0.809 144 E CB -0.451 29.249 29.700 0.000 0.000 0.756 144 E HN 0.629 nan 8.360 nan 0.000 0.459 145 I N -0.108 120.453 120.570 -0.015 0.000 2.127 145 I HA -0.295 3.875 4.170 0.001 0.000 0.241 145 I C 2.602 178.695 176.117 -0.041 0.000 1.075 145 I CA 1.172 62.458 61.300 -0.023 0.000 1.334 145 I CB -0.404 37.586 38.000 -0.016 0.000 1.040 145 I HN 0.098 nan 8.210 nan 0.000 0.405 146 M N 0.413 119.985 119.600 -0.046 0.000 2.229 146 M HA -0.153 4.327 4.480 0.001 0.000 0.264 146 M C 1.921 178.195 176.300 -0.043 0.000 1.063 146 M CA 1.491 56.755 55.300 -0.061 0.000 1.114 146 M CB -0.418 32.140 32.600 -0.069 0.000 1.387 146 M HN 0.288 nan 8.290 nan 0.000 0.420 147 N N -0.076 118.604 118.700 -0.033 0.000 2.216 147 N HA -0.087 4.653 4.740 0.001 0.000 0.183 147 N C 1.684 177.159 175.510 -0.057 0.000 1.017 147 N CA 1.154 54.185 53.050 -0.032 0.000 0.861 147 N CB -0.448 38.026 38.487 -0.022 0.000 0.986 147 N HN 0.165 nan 8.380 nan 0.000 0.428 148 V N 1.788 121.661 119.914 -0.068 0.000 2.261 148 V HA -0.155 3.965 4.120 0.001 0.000 0.246 148 V C 2.384 178.395 176.094 -0.139 0.000 1.047 148 V CA 1.391 63.623 62.300 -0.114 0.000 1.015 148 V CB -0.487 31.280 31.823 -0.093 0.000 0.642 148 V HN 0.248 nan 8.190 nan 0.000 0.446 149 E N 0.296 120.435 120.200 -0.101 0.000 2.233 149 E HA -0.277 4.074 4.350 0.001 0.000 0.199 149 E C 2.185 178.726 176.600 -0.098 0.000 1.004 149 E CA 1.690 58.030 56.400 -0.100 0.000 0.819 149 E CB -0.229 29.425 29.700 -0.078 0.000 0.738 149 E HN 0.576 nan 8.360 nan 0.000 0.478 150 A N 0.859 123.634 122.820 -0.075 0.000 1.855 150 A HA -0.144 4.176 4.320 0.001 0.000 0.215 150 A C 2.521 180.062 177.584 -0.072 0.000 1.191 150 A CA 2.598 54.606 52.037 -0.048 0.000 0.613 150 A CB -0.935 18.055 19.000 -0.018 0.000 0.829 150 A HN 0.347 nan 8.150 nan 0.000 0.442 151 R N -0.070 120.366 120.500 -0.107 0.000 2.200 151 R HA 0.054 4.395 4.340 0.001 0.000 0.234 151 R C 1.889 178.070 176.300 -0.198 0.000 1.127 151 R CA 1.691 57.707 56.100 -0.139 0.000 0.989 151 R CB -1.330 28.860 30.300 -0.183 0.000 0.869 151 R HN 0.680 nan 8.270 nan 0.000 0.459 152 I N -0.611 119.820 120.570 -0.233 0.000 2.333 152 I HA -0.130 4.041 4.170 0.001 0.000 0.246 152 I C 2.692 178.734 176.117 -0.124 0.000 1.106 152 I CA 0.570 61.752 61.300 -0.198 0.000 1.411 152 I CB -0.127 37.761 38.000 -0.185 0.000 1.082 152 I HN 0.204 nan 8.210 nan 0.000 0.420 153 R N 0.708 121.106 120.500 -0.170 0.000 2.070 153 R HA -0.206 4.134 4.340 0.001 0.000 0.232 153 R C 2.143 178.320 176.300 -0.204 0.000 1.138 153 R CA 1.413 57.350 56.100 -0.272 0.000 0.936 153 R CB -1.080 29.067 30.300 -0.254 0.000 0.839 153 R HN 0.437 nan 8.270 nan 0.000 0.429 154 Q N 0.574 120.357 119.800 -0.029 0.000 2.197 154 Q HA -0.226 4.114 4.340 0.001 0.000 0.211 154 Q C 1.801 177.885 176.000 0.140 0.000 0.993 154 Q CA 1.780 57.662 55.803 0.131 0.000 0.883 154 Q CB 0.002 28.797 28.738 0.095 0.000 0.916 154 Q HN 0.359 nan 8.270 nan 0.000 0.418 155 E N -0.567 119.681 120.200 0.080 0.000 2.033 155 E HA -0.159 4.191 4.350 0.001 0.000 0.189 155 E C 1.900 178.599 176.600 0.165 0.000 0.979 155 E CA 0.866 57.340 56.400 0.123 0.000 0.802 155 E CB -0.438 29.333 29.700 0.119 0.000 0.763 155 E HN 0.558 nan 8.360 nan 0.000 0.449 156 Y N 0.042 120.323 120.300 -0.032 0.000 2.365 156 Y HA -0.258 4.293 4.550 0.002 0.000 0.287 156 Y C 1.389 177.317 175.900 0.046 0.000 1.162 156 Y CA 1.311 59.390 58.100 -0.035 0.000 1.260 156 Y CB -0.277 38.109 38.460 -0.124 0.000 0.976 156 Y HN 0.064 nan 8.280 nan 0.000 0.548 157 Y N 0.700 121.081 120.300 0.135 0.000 2.619 157 Y HA 0.201 4.756 4.550 0.008 0.000 0.308 157 Y C 1.406 177.304 175.900 -0.003 0.000 1.192 157 Y CA -0.156 57.961 58.100 0.029 0.000 1.319 157 Y CB -0.842 37.687 38.460 0.116 0.000 1.030 157 Y HN 0.295 nan 8.280 nan 0.000 0.517 158 A N 0.692 123.598 122.820 0.144 0.000 3.260 158 A HA 0.205 4.526 4.320 0.001 0.000 0.268 158 A C 1.604 179.227 177.584 0.065 0.000 1.491 158 A CA -0.448 51.661 52.037 0.121 0.000 1.181 158 A CB -0.512 18.565 19.000 0.128 0.000 1.137 158 A HN 0.524 nan 8.150 nan 0.000 0.642 159 K N -0.298 120.079 120.400 -0.039 0.000 2.172 159 K HA 0.269 4.589 4.320 0.001 0.000 0.203 159 K C -0.166 176.401 176.600 -0.056 0.000 1.040 159 K CA 0.486 56.675 56.287 -0.163 0.000 0.974 159 K CB 0.161 32.427 32.500 -0.390 0.000 0.857 159 K HN 0.678 nan 8.250 nan 0.000 0.464 160 W N 0.517 121.817 121.300 -0.000 0.000 4.000 160 W HA 0.280 4.935 4.660 -0.007 0.000 0.302 160 W C -0.621 175.891 176.519 -0.011 0.000 1.206 160 W CA -0.927 56.417 57.345 -0.003 0.000 1.286 160 W CB 0.233 29.684 29.460 -0.015 0.000 1.234 160 W HN -0.056 nan 8.180 nan 0.000 0.477 161 D N 1.558 122.064 120.400 0.176 0.000 2.357 161 D HA -0.193 4.447 4.640 0.001 0.000 0.216 161 D C 0.188 176.524 176.300 0.060 0.000 0.973 161 D CA 1.609 55.653 54.000 0.073 0.000 0.912 161 D CB 0.317 41.153 40.800 0.060 0.000 0.900 161 D HN 0.739 nan 8.370 nan 0.000 0.501 162 E N -1.140 119.141 120.200 0.136 0.000 2.390 162 E HA 0.514 4.865 4.350 0.001 0.000 0.249 162 E C -0.512 176.136 176.600 0.081 0.000 0.981 162 E CA -0.944 55.503 56.400 0.079 0.000 0.860 162 E CB 0.607 30.344 29.700 0.062 0.000 1.278 162 E HN -0.172 nan 8.360 nan 0.000 0.416 163 N N 0.166 118.869 118.700 0.005 0.000 2.824 163 N HA 0.219 4.960 4.740 0.001 0.000 0.224 163 N C -1.853 173.615 175.510 -0.069 0.000 1.418 163 N CA 0.006 53.044 53.050 -0.021 0.000 0.743 163 N CB 0.406 38.846 38.487 -0.078 0.000 1.395 163 N HN 0.318 nan 8.380 nan 0.000 0.548 179 K N 0.445 120.864 120.400 0.032 0.000 2.448 179 K HA 0.209 4.530 4.320 0.001 0.000 0.220 179 K C 0.865 177.467 176.600 0.005 0.000 1.259 179 K CA 1.008 57.303 56.287 0.013 0.000 0.810 179 K CB -0.910 31.596 32.500 0.010 0.000 1.540 179 K HN 0.792 nan 8.250 nan 0.000 0.434 180 N N 0.944 119.642 118.700 -0.004 0.000 2.229 180 N HA 0.119 4.860 4.740 0.001 0.000 0.242 180 N C 0.945 176.437 175.510 -0.030 0.000 1.327 180 N CA 0.778 53.809 53.050 -0.032 0.000 0.896 180 N CB 0.100 38.565 38.487 -0.036 0.000 1.129 180 N HN 0.457 nan 8.380 nan 0.000 0.490 181 E N -1.283 118.843 120.200 -0.123 0.000 2.472 181 E HA 0.102 4.453 4.350 0.001 0.000 0.196 181 E C 1.643 178.242 176.600 -0.003 0.000 1.033 181 E CA 0.174 56.445 56.400 -0.214 0.000 0.886 181 E CB -0.201 28.944 29.700 -0.924 0.000 0.944 181 E HN 0.535 nan 8.360 nan 0.000 0.492 182 M N 0.867 120.461 119.600 -0.009 0.000 2.398 182 M HA 0.156 4.636 4.480 0.001 0.000 0.261 182 M C 1.893 178.232 176.300 0.064 0.000 1.125 182 M CA 0.767 56.088 55.300 0.036 0.000 1.183 182 M CB -0.166 32.426 32.600 -0.014 0.000 1.322 182 M HN 0.355 nan 8.290 nan 0.000 0.467 183 N N 0.375 119.091 118.700 0.026 0.000 2.049 183 N HA -0.231 4.509 4.740 0.001 0.000 0.198 183 N C 1.586 177.180 175.510 0.140 0.000 1.030 183 N CA 2.231 55.308 53.050 0.044 0.000 0.870 183 N CB -0.150 38.357 38.487 0.034 0.000 1.045 183 N HN 0.419 nan 8.380 nan 0.000 0.434 184 A N 1.204 124.133 122.820 0.182 0.000 1.903 184 A HA -0.197 4.123 4.320 0.001 0.000 0.219 184 A C 2.418 180.166 177.584 0.272 0.000 1.191 184 A CA 1.472 53.665 52.037 0.260 0.000 0.638 184 A CB -0.974 18.204 19.000 0.297 0.000 0.823 184 A HN 0.326 nan 8.150 nan 0.000 0.451 185 L N -0.678 120.695 121.223 0.250 0.000 1.961 185 L HA -0.156 4.184 4.340 0.001 0.000 0.210 185 L C 2.486 179.498 176.870 0.237 0.000 1.072 185 L CA 1.905 56.873 54.840 0.213 0.000 0.749 185 L CB -0.452 41.721 42.059 0.190 0.000 0.889 185 L HN 0.448 nan 8.230 nan 0.000 0.432 186 I N -0.723 119.962 120.570 0.192 0.000 2.181 186 I HA -0.424 3.746 4.170 0.001 0.000 0.247 186 I C 2.536 178.780 176.117 0.212 0.000 1.081 186 I CA 1.899 63.317 61.300 0.197 0.000 1.340 186 I CB -0.508 37.588 38.000 0.160 0.000 1.036 186 I HN 0.443 nan 8.210 nan 0.000 0.417 187 S N -0.080 115.755 115.700 0.225 0.000 2.461 187 S HA -0.124 4.347 4.470 0.001 0.000 0.228 187 S C 1.897 176.640 174.600 0.237 0.000 1.005 187 S CA 0.365 58.695 58.200 0.217 0.000 0.942 187 S CB -0.759 62.587 63.200 0.243 0.000 0.776 187 S HN 0.470 nan 8.310 nan 0.000 0.514 188 F N 2.039 122.066 119.950 0.128 0.000 2.060 188 F HA 0.104 4.630 4.527 -0.000 0.000 0.295 188 F C 1.889 177.704 175.800 0.026 0.000 1.120 188 F CA 1.128 59.174 58.000 0.077 0.000 1.205 188 F CB -0.455 38.560 39.000 0.025 0.000 0.986 188 F HN 0.113 nan 8.300 nan 0.000 0.470 189 L N 1.009 122.412 121.223 0.299 0.000 2.013 189 L HA -0.315 4.025 4.340 0.001 0.000 0.212 189 L C 2.040 178.967 176.870 0.094 0.000 1.073 189 L CA 2.292 57.234 54.840 0.171 0.000 0.753 189 L CB -1.329 40.892 42.059 0.269 0.000 0.890 189 L HN 0.214 nan 8.230 nan 0.000 0.432 190 N N -1.264 117.513 118.700 0.130 0.000 2.132 190 N HA -0.237 4.504 4.740 0.001 0.000 0.191 190 N C 1.793 177.323 175.510 0.033 0.000 1.015 190 N CA 1.415 54.520 53.050 0.091 0.000 0.864 190 N CB -0.112 38.426 38.487 0.086 0.000 1.006 190 N HN 0.300 nan 8.380 nan 0.000 0.430 191 S N 0.499 116.213 115.700 0.023 0.000 2.355 191 S HA 0.003 4.473 4.470 0.001 0.000 0.222 191 S C 1.808 176.512 174.600 0.173 0.000 1.031 191 S CA 0.645 58.908 58.200 0.105 0.000 0.993 191 S CB -0.036 63.288 63.200 0.207 0.000 0.859 191 S HN 0.290 nan 8.310 nan 0.000 0.453 192 R N 1.056 121.532 120.500 -0.040 0.000 2.083 192 R HA -0.003 4.337 4.340 0.001 0.000 0.237 192 R C 2.286 178.599 176.300 0.021 0.000 1.137 192 R CA 0.812 56.840 56.100 -0.119 0.000 0.951 192 R CB -1.166 28.639 30.300 -0.826 0.000 0.851 192 R HN 0.353 nan 8.270 nan 0.000 0.434 193 L N 0.040 121.311 121.223 0.079 0.000 1.971 193 L HA -0.287 4.053 4.340 0.001 0.000 0.215 193 L C 2.370 179.275 176.870 0.058 0.000 1.072 193 L CA 1.946 56.885 54.840 0.164 0.000 0.758 193 L CB -0.776 41.398 42.059 0.191 0.000 0.889 193 L HN 0.150 nan 8.230 nan 0.000 0.433 194 Y N 0.526 120.725 120.300 -0.168 0.000 2.002 194 Y HA -0.397 4.155 4.550 0.003 0.000 0.268 194 Y C 2.562 178.213 175.900 -0.416 0.000 1.177 194 Y CA 2.002 59.897 58.100 -0.343 0.000 1.111 194 Y CB -0.921 37.188 38.460 -0.586 0.000 0.952 194 Y HN 0.284 nan 8.280 nan 0.000 0.491 195 A N -0.869 121.657 122.820 -0.489 0.000 1.873 195 A HA -0.270 4.050 4.320 0.001 0.000 0.218 195 A C 2.275 179.564 177.584 -0.493 0.000 1.193 195 A CA 2.917 54.439 52.037 -0.858 0.000 0.629 195 A CB -1.520 16.803 19.000 -1.127 0.000 0.826 195 A HN 0.569 nan 8.150 nan 0.000 0.447 196 T N 0.690 115.164 114.554 -0.134 0.000 2.649 196 T HA -0.245 4.105 4.350 0.001 0.000 0.268 196 T C 1.720 176.350 174.700 -0.117 0.000 1.036 196 T CA 2.006 64.105 62.100 -0.002 0.000 1.157 196 T CB -0.653 68.288 68.868 0.122 0.000 0.861 196 T HN 0.492 nan 8.240 nan 0.000 0.445 197 I N 0.210 120.672 120.570 -0.181 0.000 2.394 197 I HA -0.066 4.105 4.170 0.001 0.000 0.251 197 I C 2.198 178.172 176.117 -0.237 0.000 1.136 197 I CA 1.036 62.219 61.300 -0.194 0.000 1.425 197 I CB -0.494 37.410 38.000 -0.160 0.000 1.079 197 I HN 0.216 nan 8.210 nan 0.000 0.425 198 I N 0.397 120.751 120.570 -0.359 0.000 2.202 198 I HA -0.281 3.890 4.170 0.001 0.000 0.242 198 I C 2.823 178.826 176.117 -0.190 0.000 1.091 198 I CA 1.916 62.974 61.300 -0.402 0.000 1.368 198 I CB -0.561 37.072 38.000 -0.611 0.000 1.058 198 I HN 0.311 nan 8.210 nan 0.000 0.410 199 T N -0.201 114.267 114.554 -0.143 0.000 2.867 199 T HA -0.155 4.196 4.350 0.001 0.000 0.268 199 T C 1.814 176.415 174.700 -0.165 0.000 1.057 199 T CA 1.298 63.295 62.100 -0.172 0.000 1.136 199 T CB -0.116 68.638 68.868 -0.191 0.000 0.874 199 T HN 0.215 nan 8.240 nan 0.000 0.466 200 E N 1.195 121.324 120.200 -0.119 0.000 2.017 200 E HA -0.051 4.300 4.350 0.001 0.000 0.193 200 E C 2.368 178.938 176.600 -0.051 0.000 0.997 200 E CA 0.951 57.306 56.400 -0.075 0.000 0.804 200 E CB -0.460 29.186 29.700 -0.089 0.000 0.757 200 E HN 0.460 nan 8.360 nan 0.000 0.448 201 I N 0.774 121.308 120.570 -0.059 0.000 2.248 201 I HA -0.288 3.883 4.170 0.001 0.000 0.248 201 I C 2.408 178.537 176.117 0.020 0.000 1.107 201 I CA 1.143 62.426 61.300 -0.030 0.000 1.373 201 I CB -1.291 36.673 38.000 -0.060 0.000 1.055 201 I HN 0.175 nan 8.210 nan 0.000 0.418 202 Y N 2.330 122.570 120.300 -0.100 0.000 2.274 202 Y HA -0.149 4.401 4.550 0.001 0.000 0.290 202 Y C 1.818 177.643 175.900 -0.125 0.000 1.145 202 Y CA 1.467 59.486 58.100 -0.134 0.000 1.203 202 Y CB -0.122 38.139 38.460 -0.332 0.000 0.984 202 Y HN 0.205 nan 8.280 nan 0.000 0.533 203 N N 1.052 119.797 118.700 0.076 0.000 2.375 203 N HA 0.032 4.772 4.740 0.001 0.000 0.220 203 N C -0.113 175.420 175.510 0.037 0.000 1.170 203 N CA 0.928 54.009 53.050 0.051 0.000 0.833 203 N CB -0.049 38.495 38.487 0.095 0.000 1.069 203 N HN 0.436 nan 8.380 nan 0.000 0.479 204 T N -4.112 110.442 114.554 0.000 0.000 2.669 204 T HA 0.298 4.648 4.350 0.001 0.000 0.283 204 T C 0.718 175.416 174.700 -0.003 0.000 1.019 204 T CA -0.569 61.573 62.100 0.070 0.000 1.039 204 T CB 1.777 70.699 68.868 0.090 0.000 1.374 204 T HN -0.190 nan 8.240 nan 0.000 0.523 205 Q N -0.626 119.195 119.800 0.034 0.000 2.384 205 Q HA 0.412 4.753 4.340 0.001 0.000 0.207 205 Q C 0.142 176.144 176.000 0.004 0.000 0.904 205 Q CA -0.110 55.690 55.803 -0.005 0.000 0.933 205 Q CB -0.160 28.580 28.738 0.004 0.000 1.077 205 Q HN 0.507 nan 8.270 nan 0.000 0.522 206 L N 1.078 122.318 121.223 0.028 0.000 2.506 206 L HA 0.023 4.363 4.340 0.001 0.000 0.281 206 L C 0.252 177.131 176.870 0.015 0.000 1.228 206 L CA -0.503 54.357 54.840 0.033 0.000 0.850 206 L CB 0.224 42.312 42.059 0.048 0.000 1.110 206 L HN 0.077 nan 8.230 nan 0.000 0.496 207 A N 5.229 128.060 122.820 0.019 0.000 2.450 207 A HA 0.328 4.648 4.320 0.001 0.000 0.255 207 A C -1.315 176.275 177.584 0.010 0.000 1.096 207 A CA -1.107 50.940 52.037 0.016 0.000 0.778 207 A CB 0.049 19.055 19.000 0.009 0.000 1.031 207 A HN 0.657 nan 8.150 nan 0.000 0.494 208 P HA -0.112 nan 4.420 nan 0.000 0.225 208 P C 1.304 178.639 177.300 0.059 0.000 1.156 208 P CA 1.788 64.903 63.100 0.025 0.000 0.787 208 P CB -0.022 31.676 31.700 -0.004 0.000 0.802 209 T N -2.198 112.369 114.554 0.021 0.000 2.937 209 T HA 0.069 4.420 4.350 0.001 0.000 0.260 209 T C 1.187 175.826 174.700 -0.103 0.000 1.051 209 T CA 0.126 62.199 62.100 -0.044 0.000 1.141 209 T CB -1.014 67.806 68.868 -0.079 0.000 0.879 209 T HN -0.039 nan 8.240 nan 0.000 0.459 210 I N 3.842 124.343 120.570 -0.116 0.000 2.494 210 I HA 0.236 4.406 4.170 0.001 0.000 0.289 210 I C 0.673 176.601 176.117 -0.316 0.000 1.106 210 I CA -0.397 60.782 61.300 -0.202 0.000 1.369 210 I CB 0.094 38.013 38.000 -0.134 0.000 1.410 210 I HN 0.392 nan 8.210 nan 0.000 0.523 211 S N 5.063 120.547 115.700 -0.360 0.000 2.751 211 S HA 0.568 5.038 4.470 0.001 0.000 0.310 211 S C -0.040 174.291 174.600 -0.448 0.000 1.128 211 S CA -0.504 57.444 58.200 -0.420 0.000 0.931 211 S CB 1.595 64.713 63.200 -0.137 0.000 1.177 211 S HN 0.470 nan 8.310 nan 0.000 0.530 212 Y N -1.053 119.422 120.300 0.291 0.000 2.572 212 Y HA 0.373 4.923 4.550 0.001 0.000 0.274 212 Y C 1.664 177.709 175.900 0.242 0.000 1.135 212 Y CA -0.410 57.890 58.100 0.333 0.000 1.230 212 Y CB -0.518 38.152 38.460 0.351 0.000 1.293 212 Y HN 0.533 nan 8.280 nan 0.000 0.501 213 L N -0.038 121.365 121.223 0.301 0.000 2.049 213 L HA 0.121 4.462 4.340 0.001 0.000 0.203 213 L C 0.201 176.987 176.870 -0.140 0.000 1.074 213 L CA 1.665 56.536 54.840 0.051 0.000 0.749 213 L CB -0.601 41.407 42.059 -0.084 0.000 0.907 213 L HN 0.095 nan 8.230 nan 0.000 0.439 214 H N -0.126 118.960 119.070 0.027 0.000 2.496 214 H HA 0.363 4.919 4.556 0.000 0.000 0.342 214 H C -0.180 175.171 175.328 0.038 0.000 1.170 214 H CA -1.003 55.051 56.048 0.010 0.000 1.274 214 H CB 0.435 30.172 29.762 -0.042 0.000 1.538 214 H HN 0.034 nan 8.280 nan 0.000 0.542 215 E N 3.224 123.519 120.200 0.159 0.000 2.415 215 E HA 0.048 4.399 4.350 0.001 0.000 0.263 215 E C -2.191 174.418 176.600 0.015 0.000 0.995 215 E CA -1.748 54.713 56.400 0.101 0.000 0.915 215 E CB -0.047 29.699 29.700 0.078 0.000 0.951 215 E HN 0.432 nan 8.360 nan 0.000 0.449 216 P HA 0.109 nan 4.420 nan 0.000 0.278 216 P C -0.450 176.770 177.300 -0.134 0.000 1.238 216 P CA -0.295 62.709 63.100 -0.160 0.000 0.794 216 P CB 1.274 32.789 31.700 -0.308 0.000 0.955 217 S N 0.553 116.179 115.700 -0.125 0.000 2.607 217 S HA 0.242 4.712 4.470 0.001 0.000 0.273 217 S C 0.857 175.380 174.600 -0.128 0.000 1.148 217 S CA -0.539 57.595 58.200 -0.111 0.000 0.833 217 S CB 1.449 64.592 63.200 -0.095 0.000 1.130 217 S HN 0.361 nan 8.310 nan 0.000 0.470 218 E N 0.907 121.041 120.200 -0.110 0.000 2.072 218 E HA 0.005 4.356 4.350 0.001 0.000 0.191 218 E C 1.537 178.041 176.600 -0.160 0.000 0.985 218 E CA 1.193 57.526 56.400 -0.111 0.000 0.801 218 E CB -0.056 29.597 29.700 -0.079 0.000 0.750 218 E HN 0.662 nan 8.360 nan 0.000 0.452 219 R N 1.354 121.749 120.500 -0.176 0.000 2.935 219 R HA 0.340 4.681 4.340 0.001 0.000 0.354 219 R C -0.121 175.981 176.300 -0.331 0.000 1.206 219 R CA -0.159 55.798 56.100 -0.238 0.000 1.082 219 R CB -0.303 29.901 30.300 -0.160 0.000 1.431 219 R HN 0.033 nan 8.270 nan 0.000 0.582 220 R N -0.175 120.081 120.500 -0.405 0.000 2.561 220 R HA 0.399 4.740 4.340 0.001 0.000 0.266 220 R C -1.568 174.474 176.300 -0.431 0.000 1.091 220 R CA -0.675 55.174 56.100 -0.418 0.000 0.927 220 R CB 1.022 31.205 30.300 -0.194 0.000 1.240 220 R HN 0.129 nan 8.270 nan 0.000 0.449 221 F N 3.420 123.299 119.950 -0.118 0.000 2.640 221 F HA 0.215 4.742 4.527 0.000 0.000 0.354 221 F C 1.337 177.058 175.800 -0.131 0.000 1.213 221 F CA -0.261 57.623 58.000 -0.194 0.000 1.314 221 F CB 0.609 39.402 39.000 -0.344 0.000 1.679 221 F HN 0.516 nan 8.300 nan 0.000 0.622 222 S N 0.624 116.319 115.700 -0.008 0.000 2.383 222 S HA -0.217 4.254 4.470 0.001 0.000 0.229 222 S C 2.092 176.651 174.600 -0.069 0.000 1.030 222 S CA 0.863 59.029 58.200 -0.057 0.000 1.002 222 S CB -0.249 62.914 63.200 -0.061 0.000 0.829 222 S HN 0.557 nan 8.310 nan 0.000 0.467 223 L N 1.595 122.777 121.223 -0.068 0.000 2.275 223 L HA 0.078 4.418 4.340 0.001 0.000 0.215 223 L C 2.265 179.071 176.870 -0.107 0.000 1.119 223 L CA 1.277 56.055 54.840 -0.103 0.000 0.790 223 L CB -0.710 41.304 42.059 -0.076 0.000 0.919 223 L HN 0.282 nan 8.230 nan 0.000 0.443 224 S N -1.544 114.107 115.700 -0.082 0.000 2.461 224 S HA -0.006 4.465 4.470 0.001 0.000 0.228 224 S C 1.869 176.474 174.600 0.009 0.000 1.005 224 S CA 0.596 58.741 58.200 -0.092 0.000 0.942 224 S CB -0.186 62.836 63.200 -0.296 0.000 0.776 224 S HN 0.505 nan 8.310 nan 0.000 0.514 225 L N 0.869 122.089 121.223 -0.006 0.000 2.072 225 L HA -0.010 4.331 4.340 0.001 0.000 0.205 225 L C 2.284 179.088 176.870 -0.110 0.000 1.079 225 L CA 1.130 55.868 54.840 -0.171 0.000 0.752 225 L CB -0.715 40.951 42.059 -0.655 0.000 0.906 225 L HN 0.170 nan 8.230 nan 0.000 0.436 226 D N 0.586 120.893 120.400 -0.154 0.000 2.106 226 D HA -0.192 4.449 4.640 0.001 0.000 0.191 226 D C 2.372 178.285 176.300 -0.645 0.000 0.997 226 D CA 1.443 55.105 54.000 -0.562 0.000 0.834 226 D CB -0.291 39.839 40.800 -1.117 0.000 0.956 226 D HN 0.198 nan 8.370 nan 0.000 0.448 227 L N 0.673 121.676 121.223 -0.367 0.000 2.056 227 L HA -0.120 4.221 4.340 0.001 0.000 0.207 227 L C 2.267 179.190 176.870 0.089 0.000 1.078 227 L CA 1.275 56.086 54.840 -0.050 0.000 0.749 227 L CB -0.634 41.488 42.059 0.104 0.000 0.901 227 L HN 0.055 nan 8.230 nan 0.000 0.433 228 S N -1.064 114.689 115.700 0.088 0.000 2.584 228 S HA -0.109 4.362 4.470 0.001 0.000 0.240 228 S C 1.519 176.172 174.600 0.089 0.000 0.975 228 S CA 0.631 58.920 58.200 0.148 0.000 0.949 228 S CB -0.302 62.967 63.200 0.114 0.000 0.761 228 S HN 0.355 nan 8.310 nan 0.000 0.536 229 E N 1.093 121.312 120.200 0.031 0.000 2.230 229 E HA 0.223 4.574 4.350 0.001 0.000 0.192 229 E C 1.640 178.218 176.600 -0.036 0.000 0.987 229 E CA 0.390 56.790 56.400 0.001 0.000 0.841 229 E CB -0.235 29.465 29.700 -0.000 0.000 0.783 229 E HN 0.618 nan 8.360 nan 0.000 0.481 230 I N -0.578 119.962 120.570 -0.051 0.000 2.480 230 I HA -0.133 4.037 4.170 0.001 0.000 0.251 230 I C 1.505 177.465 176.117 -0.262 0.000 1.124 230 I CA 0.566 61.750 61.300 -0.192 0.000 1.444 230 I CB 0.054 37.875 38.000 -0.298 0.000 1.098 230 I HN -0.043 nan 8.210 nan 0.000 0.428 231 F N 0.778 120.732 119.950 0.007 0.000 2.569 231 F HA 0.032 4.559 4.527 -0.000 0.000 0.295 231 F C 2.262 178.080 175.800 0.030 0.000 1.115 231 F CA 0.696 58.704 58.000 0.013 0.000 1.450 231 F CB -0.379 38.632 39.000 0.018 0.000 1.107 231 F HN -0.176 nan 8.300 nan 0.000 0.563 232 K N 0.212 120.724 120.400 0.188 0.000 2.032 232 K HA -0.170 4.150 4.320 0.001 0.000 0.209 232 K C -0.590 176.092 176.600 0.138 0.000 1.048 232 K CA 1.781 58.162 56.287 0.157 0.000 0.927 232 K CB -1.447 31.116 32.500 0.105 0.000 0.712 232 K HN 0.203 nan 8.250 nan 0.000 0.441 233 P HA -0.124 nan 4.420 nan 0.000 0.217 233 P C 1.289 178.635 177.300 0.077 0.000 1.150 233 P CA 1.200 64.313 63.100 0.022 0.000 0.832 233 P CB 0.056 31.683 31.700 -0.122 0.000 0.787 234 I N -1.630 118.990 120.570 0.084 0.000 2.141 234 I HA -0.181 3.989 4.170 0.001 0.000 0.236 234 I C 2.248 178.470 176.117 0.173 0.000 1.071 234 I CA 1.524 62.897 61.300 0.121 0.000 1.345 234 I CB -0.352 37.736 38.000 0.146 0.000 1.066 234 I HN -0.166 nan 8.210 nan 0.000 0.406 235 I N -0.200 120.499 120.570 0.215 0.000 2.834 235 I HA -0.000 4.170 4.170 0.001 0.000 0.239 235 I C 2.717 178.922 176.117 0.148 0.000 1.073 235 I CA 0.825 62.197 61.300 0.121 0.000 1.459 235 I CB -0.759 37.254 38.000 0.022 0.000 1.288 235 I HN 0.068 nan 8.210 nan 0.000 0.455 236 A N 1.037 123.978 122.820 0.201 0.000 1.884 236 A HA -0.306 4.014 4.320 0.001 0.000 0.219 236 A C 1.938 179.666 177.584 0.240 0.000 1.197 236 A CA 2.663 54.849 52.037 0.247 0.000 0.637 236 A CB -0.864 18.281 19.000 0.242 0.000 0.827 236 A HN 0.429 nan 8.150 nan 0.000 0.450 237 D N -1.637 118.915 120.400 0.254 0.000 2.224 237 D HA -0.055 4.585 4.640 0.001 0.000 0.205 237 D C 2.093 178.593 176.300 0.334 0.000 0.965 237 D CA 0.819 55.009 54.000 0.316 0.000 0.852 237 D CB -0.202 40.827 40.800 0.381 0.000 0.947 237 D HN 0.518 nan 8.370 nan 0.000 0.494 238 R N 0.260 120.939 120.500 0.299 0.000 2.057 238 R HA -0.071 4.270 4.340 0.001 0.000 0.229 238 R C 2.185 178.585 176.300 0.168 0.000 1.136 238 R CA 0.790 57.070 56.100 0.300 0.000 0.952 238 R CB -0.272 30.170 30.300 0.235 0.000 0.848 238 R HN -0.058 nan 8.270 nan 0.000 0.430 239 V N 1.420 121.420 119.914 0.143 0.000 2.231 239 V HA -0.340 3.781 4.120 0.001 0.000 0.250 239 V C 2.470 178.619 176.094 0.091 0.000 1.058 239 V CA 2.188 64.554 62.300 0.111 0.000 1.022 239 V CB -0.997 30.917 31.823 0.151 0.000 0.640 239 V HN 0.599 nan 8.190 nan 0.000 0.445 240 A N -0.475 122.417 122.820 0.119 0.000 1.997 240 A HA -0.329 3.991 4.320 0.001 0.000 0.221 240 A C 2.156 179.744 177.584 0.006 0.000 1.172 240 A CA 2.443 54.532 52.037 0.086 0.000 0.645 240 A CB -0.808 18.264 19.000 0.120 0.000 0.813 240 A HN 0.679 nan 8.150 nan 0.000 0.454 241 N N -0.409 118.260 118.700 -0.053 0.000 2.081 241 N HA -0.148 4.593 4.740 0.001 0.000 0.191 241 N C 1.815 177.232 175.510 -0.155 0.000 1.053 241 N CA 1.520 54.434 53.050 -0.226 0.000 0.846 241 N CB -0.169 38.004 38.487 -0.524 0.000 1.032 241 N HN 0.686 nan 8.380 nan 0.000 0.431 242 R N 1.091 121.534 120.500 -0.096 0.000 2.328 242 R HA 0.107 4.448 4.340 0.001 0.000 0.206 242 R C 1.550 177.841 176.300 -0.016 0.000 0.990 242 R CA 0.286 56.353 56.100 -0.054 0.000 1.085 242 R CB -0.185 30.101 30.300 -0.024 0.000 0.998 242 R HN 0.262 nan 8.270 nan 0.000 0.484 243 L N -0.621 120.598 121.223 -0.006 0.000 2.145 243 L HA 0.042 4.383 4.340 0.001 0.000 0.201 243 L C 2.022 178.905 176.870 0.022 0.000 1.075 243 L CA 0.403 55.249 54.840 0.011 0.000 0.773 243 L CB 0.024 42.094 42.059 0.019 0.000 0.936 243 L HN 0.118 nan 8.230 nan 0.000 0.451 244 V N -0.615 119.307 119.914 0.014 0.000 3.541 244 V HA -0.059 4.062 4.120 0.001 0.000 0.267 244 V C 2.051 178.152 176.094 0.011 0.000 1.213 244 V CA 1.048 63.365 62.300 0.028 0.000 1.149 244 V CB -0.057 31.781 31.823 0.025 0.000 0.822 244 V HN 0.300 nan 8.190 nan 0.000 0.462 245 K N 0.036 120.425 120.400 -0.018 0.000 2.335 245 K HA 0.124 4.445 4.320 0.001 0.000 0.195 245 K C 1.704 178.301 176.600 -0.006 0.000 1.058 245 K CA 0.856 57.129 56.287 -0.023 0.000 0.988 245 K CB 0.376 32.823 32.500 -0.088 0.000 0.880 245 K HN 0.366 nan 8.250 nan 0.000 0.513 246 K N 0.390 120.789 120.400 -0.002 0.000 2.440 246 K HA 0.163 4.484 4.320 0.001 0.000 0.206 246 K C 0.616 177.226 176.600 0.017 0.000 1.025 246 K CA 0.465 56.756 56.287 0.006 0.000 1.135 246 K CB -0.039 32.464 32.500 0.004 0.000 0.856 246 K HN 0.293 nan 8.250 nan 0.000 0.502 247 G N 0.093 108.908 108.800 0.025 0.000 2.198 247 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 247 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 247 G C 1.057 175.992 174.900 0.058 0.000 1.025 247 G CA 0.740 45.863 45.100 0.039 0.000 0.769 247 G HN 0.549 nan 8.290 nan 0.000 0.507 248 S N -1.120 114.612 115.700 0.053 0.000 2.470 248 S HA 0.307 4.777 4.470 0.001 0.000 0.225 248 S C 0.965 175.629 174.600 0.107 0.000 1.006 248 S CA 0.456 58.687 58.200 0.053 0.000 0.934 248 S CB 0.077 63.282 63.200 0.008 0.000 0.778 248 S HN 0.479 nan 8.310 nan 0.000 0.517 249 L N 1.792 123.105 121.223 0.150 0.000 2.349 249 L HA 0.503 4.844 4.340 0.001 0.000 0.278 249 L C -0.534 176.494 176.870 0.262 0.000 0.996 249 L CA -0.457 54.560 54.840 0.296 0.000 0.825 249 L CB 1.885 44.105 42.059 0.267 0.000 1.243 249 L HN -0.095 nan 8.230 nan 0.000 0.412 250 K N 0.848 121.419 120.400 0.286 0.000 2.346 250 K HA 0.540 4.860 4.320 0.001 0.000 0.238 250 K C 0.827 177.478 176.600 0.086 0.000 1.039 250 K CA -0.437 55.904 56.287 0.090 0.000 0.861 250 K CB 1.196 33.691 32.500 -0.007 0.000 1.278 250 K HN 0.342 nan 8.250 nan 0.000 0.460 251 K N 1.100 121.487 120.400 -0.021 0.000 2.589 251 K HA -0.155 4.166 4.320 0.001 0.000 0.195 251 K C 0.945 177.569 176.600 0.039 0.000 1.042 251 K CA 2.107 58.372 56.287 -0.037 0.000 0.940 251 K CB -1.082 31.377 32.500 -0.068 0.000 0.776 251 K HN 0.709 nan 8.250 nan 0.000 0.487 252 E N -2.117 118.067 120.200 -0.028 0.000 2.465 252 E HA 0.083 4.433 4.350 0.001 0.000 0.195 252 E C 0.285 176.795 176.600 -0.150 0.000 1.028 252 E CA -0.136 56.192 56.400 -0.119 0.000 0.899 252 E CB -0.050 29.514 29.700 -0.226 0.000 1.032 252 E HN 0.825 nan 8.360 nan 0.000 0.468 253 H N -0.694 118.495 119.070 0.198 0.000 2.784 253 H HA 0.310 4.866 4.556 -0.000 0.000 0.273 253 H C -0.703 174.515 175.328 -0.184 0.000 1.112 253 H CA -0.446 55.604 56.048 0.003 0.000 1.162 253 H CB 0.453 30.169 29.762 -0.077 0.000 1.586 253 H HN 0.030 nan 8.280 nan 0.000 0.548 254 F N 0.012 119.983 119.950 0.035 0.000 2.618 254 F HA 0.775 5.308 4.527 0.010 0.000 0.332 254 F C 0.547 176.344 175.800 -0.005 0.000 1.061 254 F CA -1.242 56.760 58.000 0.004 0.000 0.974 254 F CB 1.398 40.394 39.000 -0.006 0.000 1.310 254 F HN -0.126 nan 8.300 nan 0.000 0.491 255 R N 1.490 122.094 120.500 0.173 0.000 2.631 255 R HA 0.317 4.657 4.340 0.001 0.000 0.289 255 R C -1.010 175.330 176.300 0.066 0.000 1.303 255 R CA -0.822 55.333 56.100 0.091 0.000 0.989 255 R CB 0.683 31.016 30.300 0.055 0.000 1.208 255 R HN 0.814 nan 8.270 nan 0.000 0.461 256 E N 2.157 122.390 120.200 0.054 0.000 2.452 256 E HA 0.150 4.501 4.350 0.001 0.000 0.261 256 E C -0.502 176.108 176.600 0.018 0.000 0.987 256 E CA 0.709 57.125 56.400 0.028 0.000 0.926 256 E CB 0.643 30.353 29.700 0.016 0.000 0.934 256 E HN 0.799 nan 8.360 nan 0.000 0.452 257 D N 1.634 122.036 120.400 0.004 0.000 3.009 257 D HA 0.066 4.707 4.640 0.001 0.000 0.318 257 D C 0.651 176.949 176.300 -0.003 0.000 1.273 257 D CA -0.042 53.960 54.000 0.004 0.000 1.001 257 D CB -0.175 40.630 40.800 0.010 0.000 1.411 257 D HN 0.312 nan 8.370 nan 0.000 0.577 258 L N -0.688 120.535 121.223 -0.001 0.000 2.478 258 L HA 0.233 4.573 4.340 0.001 0.000 0.223 258 L C 1.384 178.250 176.870 -0.006 0.000 1.140 258 L CA 2.023 56.863 54.840 -0.001 0.000 0.842 258 L CB -1.828 nan 42.059 nan 0.000 0.953 258 L HN 0.519 nan 8.230 nan 0.000 0.452 259 N N -1.820 116.870 118.700 -0.017 0.000 2.266 259 N HA 0.460 5.201 4.740 0.001 0.000 0.217 259 N C 0.669 176.159 175.510 -0.033 0.000 1.211 259 N CA 0.604 53.642 53.050 -0.021 0.000 0.881 259 N CB 1.358 39.832 38.487 -0.022 0.000 1.153 259 N HN 0.620 nan 8.380 nan 0.000 0.489 260 G N -0.447 108.323 108.800 -0.051 0.000 2.364 260 G HA2 0.404 4.365 3.960 0.001 0.000 0.286 260 G HA3 0.404 4.365 3.960 0.001 0.000 0.286 260 G C -2.036 172.832 174.900 -0.053 0.000 1.241 260 G CA -0.458 44.610 45.100 -0.052 0.000 0.887 260 G HN -0.105 nan 8.290 nan 0.000 0.484 261 V N 0.639 120.530 119.914 -0.038 0.000 2.604 261 V HA 0.747 4.867 4.120 0.001 0.000 0.305 261 V C -0.597 175.514 176.094 0.028 0.000 1.043 261 V CA -0.563 61.747 62.300 0.018 0.000 0.888 261 V CB 1.144 33.007 31.823 0.067 0.000 0.995 261 V HN 0.890 nan 8.190 nan 0.000 0.429 262 L N 3.171 124.419 121.223 0.042 0.000 2.309 262 L HA 0.724 5.064 4.340 0.001 0.000 0.261 262 L C -0.498 176.346 176.870 -0.044 0.000 1.021 262 L CA -0.998 53.848 54.840 0.010 0.000 0.823 262 L CB 0.959 42.977 42.059 -0.069 0.000 1.366 262 L HN 0.350 nan 8.230 nan 0.000 0.423 263 L N 0.951 122.059 121.223 -0.191 0.000 2.455 263 L HA 0.267 4.608 4.340 0.001 0.000 0.272 263 L C 1.177 177.890 176.870 -0.262 0.000 1.174 263 L CA 0.402 54.958 54.840 -0.473 0.000 0.869 263 L CB 0.863 42.541 42.059 -0.635 0.000 1.130 263 L HN 0.810 nan 8.230 nan 0.000 0.474 264 T N 1.467 115.871 114.554 -0.250 0.000 2.619 264 T HA -0.037 4.313 4.350 0.001 0.000 0.330 264 T C 1.113 175.729 174.700 -0.139 0.000 1.037 264 T CA -0.183 61.846 62.100 -0.117 0.000 1.005 264 T CB 0.561 69.402 68.868 -0.045 0.000 1.084 264 T HN 0.684 nan 8.240 nan 0.000 0.521 265 E N 0.198 120.358 120.200 -0.066 0.000 2.170 265 E HA 0.019 4.369 4.350 0.001 0.000 0.191 265 E C 2.230 178.773 176.600 -0.095 0.000 0.981 265 E CA 0.541 56.906 56.400 -0.057 0.000 0.830 265 E CB 0.028 29.734 29.700 0.010 0.000 0.775 265 E HN 0.447 nan 8.360 nan 0.000 0.470 266 E N 0.392 120.545 120.200 -0.079 0.000 2.028 266 E HA -0.092 4.258 4.350 0.001 0.000 0.191 266 E C 2.225 178.653 176.600 -0.287 0.000 0.988 266 E CA 1.225 57.559 56.400 -0.111 0.000 0.799 266 E CB -0.452 29.253 29.700 0.008 0.000 0.755 266 E HN 0.347 nan 8.360 nan 0.000 0.447 267 G N 1.262 109.841 108.800 -0.368 0.000 2.446 267 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 267 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 267 G C 1.711 176.278 174.900 -0.556 0.000 1.168 267 G CA 1.198 45.959 45.100 -0.565 0.000 0.771 267 G HN 0.154 nan 8.290 nan 0.000 0.551 268 M N -0.101 119.177 119.600 -0.537 0.000 2.082 268 M HA -0.119 4.361 4.480 0.001 0.000 0.258 268 M C 2.633 178.684 176.300 -0.416 0.000 1.069 268 M CA 1.837 56.772 55.300 -0.608 0.000 1.102 268 M CB -0.328 32.026 32.600 -0.411 0.000 1.336 268 M HN 0.128 nan 8.290 nan 0.000 0.404 269 K N 0.232 120.455 120.400 -0.296 0.000 2.057 269 K HA -0.094 4.227 4.320 0.001 0.000 0.207 269 K C 1.810 178.281 176.600 -0.214 0.000 1.049 269 K CA 1.068 57.224 56.287 -0.218 0.000 0.931 269 K CB -0.130 32.291 32.500 -0.132 0.000 0.714 269 K HN 0.176 nan 8.250 nan 0.000 0.440 270 I N 0.775 121.187 120.570 -0.263 0.000 2.053 270 I HA -0.301 3.869 4.170 0.001 0.000 0.236 270 I C 2.193 178.192 176.117 -0.198 0.000 1.038 270 I CA 1.582 62.734 61.300 -0.247 0.000 1.304 270 I CB -1.306 36.469 38.000 -0.374 0.000 1.023 270 I HN -0.044 nan 8.210 nan 0.000 0.395 271 V N 0.887 120.647 119.914 -0.256 0.000 2.453 271 V HA -0.275 3.845 4.120 0.001 0.000 0.252 271 V C 2.560 178.622 176.094 -0.053 0.000 1.068 271 V CA 2.237 64.434 62.300 -0.171 0.000 1.070 271 V CB -1.330 30.295 31.823 -0.330 0.000 0.664 271 V HN 0.505 nan 8.190 nan 0.000 0.461 272 T N -0.170 114.319 114.554 -0.109 0.000 2.777 272 T HA -0.153 4.198 4.350 0.001 0.000 0.266 272 T C 2.268 176.950 174.700 -0.031 0.000 1.040 272 T CA 2.135 64.177 62.100 -0.096 0.000 1.141 272 T CB -0.300 68.442 68.868 -0.208 0.000 0.868 272 T HN 0.695 nan 8.240 nan 0.000 0.444 273 K N 1.011 121.383 120.400 -0.046 0.000 2.186 273 K HA 0.509 4.830 4.320 0.001 0.000 0.202 273 K C 2.469 179.076 176.600 0.012 0.000 1.052 273 K CA 1.055 57.328 56.287 -0.023 0.000 0.965 273 K CB -1.054 31.418 32.500 -0.047 0.000 0.746 273 K HN 0.400 nan 8.250 nan 0.000 0.457 274 A N -0.168 122.660 122.820 0.014 0.000 1.978 274 A HA -0.108 4.213 4.320 0.001 0.000 0.220 274 A C 2.226 179.850 177.584 0.067 0.000 1.170 274 A CA 1.828 53.881 52.037 0.027 0.000 0.636 274 A CB -0.674 18.337 19.000 0.019 0.000 0.810 274 A HN 0.732 nan 8.150 nan 0.000 0.448 275 Y N 0.916 121.196 120.300 -0.033 0.000 2.163 275 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 275 Y C 2.161 178.038 175.900 -0.039 0.000 1.136 275 Y CA 1.985 60.071 58.100 -0.024 0.000 1.147 275 Y CB -0.149 38.294 38.460 -0.028 0.000 0.987 275 Y HN 0.306 nan 8.280 nan 0.000 0.509 276 N N 0.625 119.377 118.700 0.086 0.000 2.459 276 N HA -0.166 4.575 4.740 0.001 0.000 0.181 276 N C 1.520 176.987 175.510 -0.072 0.000 1.046 276 N CA 1.206 54.245 53.050 -0.018 0.000 0.904 276 N CB -0.155 38.347 38.487 0.024 0.000 0.964 276 N HN 0.627 nan 8.380 nan 0.000 0.444 277 E N 0.673 120.840 120.200 -0.054 0.000 2.371 277 E HA -0.042 4.309 4.350 0.001 0.000 0.194 277 E C 1.169 177.730 176.600 -0.065 0.000 1.012 277 E CA 0.546 56.918 56.400 -0.047 0.000 0.860 277 E CB 0.342 30.027 29.700 -0.024 0.000 0.811 277 E HN 0.295 nan 8.360 nan 0.000 0.502 278 E N 0.000 120.134 120.200 -0.110 0.000 2.251 278 E HA 0.007 4.357 4.350 0.001 0.000 0.194 278 E C 2.006 178.512 176.600 -0.156 0.000 0.964 278 E CA -0.146 56.187 56.400 -0.113 0.000 0.868 278 E CB 0.219 29.849 29.700 -0.116 0.000 0.828 278 E HN 0.292 nan 8.360 nan 0.000 0.481 279 L N 1.187 122.260 121.223 -0.249 0.000 2.351 279 L HA -0.201 4.139 4.340 0.001 0.000 0.220 279 L C 1.617 178.409 176.870 -0.130 0.000 1.127 279 L CA 1.441 56.140 54.840 -0.234 0.000 0.786 279 L CB -0.212 41.688 42.059 -0.265 0.000 0.914 279 L HN 0.216 nan 8.230 nan 0.000 0.443 280 Q N -1.153 118.588 119.800 -0.098 0.000 2.164 280 Q HA 0.063 4.403 4.340 0.001 0.000 0.226 280 Q C 0.590 176.562 176.000 -0.046 0.000 0.813 280 Q CA -0.044 55.719 55.803 -0.066 0.000 0.978 280 Q CB 0.760 29.462 28.738 -0.059 0.000 1.149 280 Q HN 0.270 nan 8.270 nan 0.000 0.489 281 K N 3.189 123.561 120.400 -0.046 0.000 2.167 281 K HA 0.126 4.447 4.320 0.001 0.000 0.275 281 K C -0.094 176.495 176.600 -0.017 0.000 1.103 281 K CA -0.047 56.224 56.287 -0.027 0.000 0.963 281 K CB 0.266 32.752 32.500 -0.023 0.000 1.243 281 K HN 0.025 nan 8.250 nan 0.000 0.407 282 S N 1.597 117.289 115.700 -0.013 0.000 2.596 282 S HA 0.308 4.778 4.470 0.001 0.000 0.260 282 S C 0.173 174.776 174.600 0.005 0.000 1.336 282 S CA -0.971 57.226 58.200 -0.005 0.000 0.993 282 S CB 1.691 64.888 63.200 -0.006 0.000 0.923 282 S HN 0.396 nan 8.310 nan 0.000 0.567 293 T N 0.165 114.716 114.554 -0.005 0.000 2.910 293 T HA 0.501 4.851 4.350 0.001 0.000 0.293 293 T C 0.981 175.668 174.700 -0.021 0.000 1.015 293 T CA 0.055 62.143 62.100 -0.019 0.000 1.094 293 T CB 1.337 70.182 68.868 -0.038 0.000 0.968 293 T HN 0.880 nan 8.240 nan 0.000 0.521 294 R N 0.543 121.024 120.500 -0.032 0.000 2.200 294 R HA -0.145 4.196 4.340 0.001 0.000 0.234 294 R C 2.528 178.765 176.300 -0.106 0.000 1.127 294 R CA 1.520 57.600 56.100 -0.033 0.000 0.989 294 R CB -0.241 30.034 30.300 -0.041 0.000 0.869 294 R HN 0.787 nan 8.270 nan 0.000 0.459 295 Q N 0.481 120.211 119.800 -0.117 0.000 2.123 295 Q HA -0.176 4.164 4.340 0.001 0.000 0.199 295 Q C 2.026 177.965 176.000 -0.101 0.000 0.966 295 Q CA 1.242 56.965 55.803 -0.134 0.000 0.845 295 Q CB 0.129 28.818 28.738 -0.082 0.000 0.907 295 Q HN 0.061 nan 8.270 nan 0.000 0.439 296 R N 0.343 120.811 120.500 -0.054 0.000 2.092 296 R HA -0.058 4.283 4.340 0.001 0.000 0.231 296 R C 2.100 178.391 176.300 -0.015 0.000 1.119 296 R CA 1.064 57.148 56.100 -0.028 0.000 0.970 296 R CB -0.480 29.818 30.300 -0.003 0.000 0.864 296 R HN 0.280 nan 8.270 nan 0.000 0.440 297 L N 0.241 121.479 121.223 0.025 0.000 1.951 297 L HA -0.296 4.044 4.340 0.001 0.000 0.222 297 L C 2.358 179.306 176.870 0.130 0.000 1.078 297 L CA 2.234 57.150 54.840 0.126 0.000 0.778 297 L CB -0.900 41.324 42.059 0.276 0.000 0.893 297 L HN 0.222 nan 8.230 nan 0.000 0.436 298 I N -0.564 120.001 120.570 -0.009 0.000 2.178 298 I HA -0.458 3.713 4.170 0.001 0.000 0.243 298 I C 2.900 178.989 176.117 -0.046 0.000 1.019 298 I CA 1.928 63.150 61.300 -0.131 0.000 1.294 298 I CB -0.495 37.236 38.000 -0.447 0.000 0.996 298 I HN 0.317 nan 8.210 nan 0.000 0.415 299 R N 0.693 121.115 120.500 -0.129 0.000 2.115 299 R HA -0.093 4.248 4.340 0.001 0.000 0.230 299 R C 2.345 178.403 176.300 -0.402 0.000 1.111 299 R CA 0.970 56.899 56.100 -0.286 0.000 0.976 299 R CB -0.072 30.060 30.300 -0.280 0.000 0.870 299 R HN 0.387 nan 8.270 nan 0.000 0.445 300 L N 0.063 121.200 121.223 -0.143 0.000 2.083 300 L HA -0.173 4.168 4.340 0.001 0.000 0.209 300 L C 2.247 179.133 176.870 0.026 0.000 1.083 300 L CA 1.510 56.337 54.840 -0.021 0.000 0.752 300 L CB -0.310 41.789 42.059 0.067 0.000 0.899 300 L HN 0.246 nan 8.230 nan 0.000 0.433 301 E N 0.000 120.232 120.200 0.053 0.000 2.371 301 E HA -0.063 4.287 4.350 0.001 0.000 0.194 301 E C 2.047 178.698 176.600 0.085 0.000 1.012 301 E CA 0.726 57.181 56.400 0.091 0.000 0.860 301 E CB 0.189 29.972 29.700 0.138 0.000 0.811 301 E HN 0.381 nan 8.360 nan 0.000 0.502 302 A N -0.196 122.627 122.820 0.004 0.000 1.968 302 A HA -0.099 4.221 4.320 0.001 0.000 0.217 302 A C 1.346 178.977 177.584 0.078 0.000 1.169 302 A CA 0.897 52.933 52.037 -0.002 0.000 0.638 302 A CB -0.435 18.491 19.000 -0.123 0.000 0.812 302 A HN 0.336 nan 8.150 nan 0.000 0.446 303 Y N -0.215 120.127 120.300 0.069 0.000 2.347 303 Y HA 0.076 4.627 4.550 0.002 0.000 0.294 303 Y C 2.867 178.800 175.900 0.054 0.000 1.117 303 Y CA 0.796 58.928 58.100 0.053 0.000 1.184 303 Y CB -0.940 37.546 38.460 0.043 0.000 1.047 303 Y HN 0.367 nan 8.280 nan 0.000 0.546 304 K N 1.238 121.762 120.400 0.206 0.000 2.089 304 K HA -0.174 4.147 4.320 0.001 0.000 0.210 304 K C 2.401 179.075 176.600 0.122 0.000 1.048 304 K CA 2.394 58.758 56.287 0.129 0.000 0.926 304 K CB -1.744 30.803 32.500 0.078 0.000 0.714 304 K HN 0.328 nan 8.250 nan 0.000 0.448 305 L N 0.496 121.795 121.223 0.127 0.000 1.973 305 L HA 0.158 4.499 4.340 0.001 0.000 0.208 305 L C 2.827 179.774 176.870 0.128 0.000 1.073 305 L CA 2.175 57.095 54.840 0.134 0.000 0.746 305 L CB -1.336 40.816 42.059 0.154 0.000 0.891 305 L HN 0.543 nan 8.230 nan 0.000 0.433 306 I N 0.602 121.255 120.570 0.138 0.000 2.191 306 I HA -0.460 3.710 4.170 0.001 0.000 0.248 306 I C 3.127 179.286 176.117 0.071 0.000 1.061 306 I CA 2.685 64.052 61.300 0.111 0.000 1.329 306 I CB -0.775 37.321 38.000 0.161 0.000 1.024 306 I HN 0.667 nan 8.210 nan 0.000 0.423 307 K N 0.228 120.684 120.400 0.093 0.000 1.973 307 K HA -0.262 4.059 4.320 0.001 0.000 0.210 307 K C 1.872 178.512 176.600 0.067 0.000 1.045 307 K CA 1.870 58.200 56.287 0.071 0.000 0.937 307 K CB -1.674 30.877 32.500 0.085 0.000 0.721 307 K HN 0.576 nan 8.250 nan 0.000 0.438 308 H N 0.159 119.231 119.070 0.002 0.000 2.466 308 H HA -0.075 4.482 4.556 0.001 0.000 0.297 308 H C 1.885 177.172 175.328 -0.068 0.000 1.113 308 H CA 1.800 57.841 56.048 -0.011 0.000 1.273 308 H CB -0.090 29.664 29.762 -0.012 0.000 1.371 308 H HN 0.260 nan 8.280 nan 0.000 0.528 309 L N -0.518 120.553 121.223 -0.253 0.000 2.068 309 L HA -0.025 4.315 4.340 0.001 0.000 0.204 309 L C 2.368 179.159 176.870 -0.130 0.000 1.076 309 L CA 0.984 55.573 54.840 -0.418 0.000 0.753 309 L CB -0.723 41.190 42.059 -0.244 0.000 0.910 309 L HN 0.230 nan 8.230 nan 0.000 0.439 310 V N -0.413 119.472 119.914 -0.048 0.000 3.444 310 V HA 0.104 4.224 4.120 0.001 0.000 0.271 310 V C 1.710 177.803 176.094 -0.002 0.000 1.188 310 V CA 1.211 63.510 62.300 -0.003 0.000 1.168 310 V CB -0.405 31.422 31.823 0.005 0.000 0.810 310 V HN 0.753 nan 8.190 nan 0.000 0.500 311 G N -1.205 107.582 108.800 -0.022 0.000 2.699 311 G HA2 -0.222 3.739 3.960 0.001 0.000 0.198 311 G HA3 -0.222 3.739 3.960 0.001 0.000 0.198 311 G C 0.697 175.606 174.900 0.015 0.000 1.033 311 G CA 0.254 45.349 45.100 -0.007 0.000 0.728 311 G HN 0.150 nan 8.290 nan 0.000 0.484 312 V N 1.641 121.573 119.914 0.031 0.000 2.374 312 V HA 0.445 4.566 4.120 0.001 0.000 0.241 312 V C 1.787 177.941 176.094 0.099 0.000 1.034 312 V CA 2.530 64.861 62.300 0.052 0.000 1.037 312 V CB -0.368 31.477 31.823 0.037 0.000 0.682 312 V HN 0.887 nan 8.190 nan 0.000 0.463 313 E N 0.775 121.054 120.200 0.131 0.000 2.289 313 E HA 0.302 4.652 4.350 0.001 0.000 0.278 313 E C -0.086 176.641 176.600 0.211 0.000 1.032 313 E CA -0.376 56.111 56.400 0.144 0.000 0.854 313 E CB 0.638 30.405 29.700 0.112 0.000 1.046 313 E HN 0.581 nan 8.360 nan 0.000 0.409 314 E N 1.336 121.594 120.200 0.097 0.000 2.042 314 E HA 0.408 4.759 4.350 0.001 0.000 0.260 314 E C 0.060 176.607 176.600 -0.089 0.000 0.975 314 E CA 0.115 56.532 56.400 0.028 0.000 0.799 314 E CB -0.823 28.911 29.700 0.056 0.000 1.131 314 E HN 1.448 nan 8.360 nan 0.000 0.423 315 Y N 0.489 120.598 120.300 -0.318 0.000 3.054 315 Y HA -0.301 4.249 4.550 0.001 0.000 0.210 315 Y C 0.444 176.226 175.900 -0.197 0.000 1.212 315 Y CA 0.825 58.716 58.100 -0.349 0.000 1.118 315 Y CB -2.958 35.270 38.460 -0.387 0.000 1.292 315 Y HN 0.744 nan 8.280 nan 0.000 0.533 316 K N 1.746 122.073 120.400 -0.121 0.000 2.110 316 K HA 0.531 4.852 4.320 0.001 0.000 0.260 316 K C -1.918 174.621 176.600 -0.101 0.000 1.126 316 K CA -0.763 55.474 56.287 -0.083 0.000 1.005 316 K CB -0.434 32.044 32.500 -0.036 0.000 1.336 316 K HN 0.793 nan 8.250 nan 0.000 0.369 317 P HA 0.272 nan 4.420 nan 0.000 0.284 317 P C -0.329 176.902 177.300 -0.115 0.000 1.253 317 P CA -0.807 62.207 63.100 -0.143 0.000 0.800 317 P CB 0.928 32.522 31.700 -0.177 0.000 0.961 318 L N 3.470 124.616 121.223 -0.128 0.000 2.326 318 L HA 0.434 4.775 4.340 0.001 0.000 0.278 318 L C -0.554 176.233 176.870 -0.138 0.000 1.092 318 L CA -0.465 54.302 54.840 -0.122 0.000 0.810 318 L CB 0.920 42.889 42.059 -0.150 0.000 1.153 318 L HN 0.141 nan 8.230 nan 0.000 0.439 319 V N 0.000 119.853 119.914 -0.101 0.000 2.409 319 V HA 0.000 4.121 4.120 0.001 0.000 0.244 319 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 319 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 319 V HN 0.000 nan 8.190 nan 0.000 0.556