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 3m6e_1_A DATA FIRST_RESID -1 DATA SEQUENCE GRAFGEQLLK NPLIEFCDSV CRGCGQVMFQ NNTVTGLLFF AGIFYNSTTL DATA SEQUENCE GVCAVLGTAA STLTAQLLGV DKPLVRAGLF GANGTLAGIA LPFFFNYEPA DATA SEQUENCE MLGYVALNGA FTTIIMASLL NFLGKWGVPA LTAPFVLATW LLMFGVYKLS DATA SEQUENCE LFHPGALIAP ALPSVAXXXD MGTVTGRTFM EGLFKGVGEV MFQDNIVTGV DATA SEQUENCE IFVVAILVNS RISALFAVIG SLVGLCTALI MHSPETPVRL GLYGFNSVLC DATA SEQUENCE GIAMGGIFFY LNIRTFLYAL GCMVLGAIAT GAFSVLLSPI GMPALTWPFI DATA SEQUENCE VVTWLFLFAG SMFRNIAQVP TEKAGTPEDN LRSLAI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.801 174.900 -0.165 0.000 0.946 -1 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 0 R N 0.777 121.149 120.500 -0.213 0.000 2.539 0 R HA 0.610 4.949 4.340 -0.003 0.000 0.275 0 R C 0.807 176.937 176.300 -0.284 0.000 1.077 0 R CA -0.083 55.900 56.100 -0.196 0.000 1.097 0 R CB 0.920 31.123 30.300 -0.162 0.000 1.018 0 R HN 0.506 nan 8.270 nan 0.000 0.483 1 A N 2.402 125.127 122.820 -0.159 0.000 2.584 1 A HA -0.064 4.254 4.320 -0.003 0.000 0.239 1 A C 0.668 178.181 177.584 -0.119 0.000 1.043 1 A CA 0.131 52.109 52.037 -0.098 0.000 0.756 1 A CB -0.275 18.714 19.000 -0.018 0.000 0.963 1 A HN 0.677 nan 8.150 nan 0.000 0.511 2 F N 2.400 122.353 119.950 0.004 0.000 2.365 2 F HA 0.007 4.533 4.527 -0.003 0.000 0.300 2 F C 2.347 178.151 175.800 0.006 0.000 1.090 2 F CA 1.674 59.677 58.000 0.005 0.000 1.408 2 F CB -0.309 38.694 39.000 0.005 0.000 1.060 2 F HN 0.684 nan 8.300 nan 0.000 0.534 3 G N -0.438 108.461 108.800 0.165 0.000 2.422 3 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.218 3 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.218 3 G C 1.505 176.442 174.900 0.061 0.000 1.140 3 G CA 0.449 45.608 45.100 0.097 0.000 0.775 3 G HN 0.340 nan 8.290 nan 0.000 0.545 4 E N 0.403 120.625 120.200 0.037 0.000 2.284 4 E HA -0.273 4.076 4.350 -0.003 0.000 0.200 4 E C 2.501 179.116 176.600 0.026 0.000 1.008 4 E CA 1.266 57.676 56.400 0.016 0.000 0.829 4 E CB -0.111 29.581 29.700 -0.014 0.000 0.744 4 E HN 0.855 nan 8.360 nan 0.000 0.491 5 Q N 0.647 120.476 119.800 0.048 0.000 2.436 5 Q HA -0.095 4.244 4.340 -0.003 0.000 0.209 5 Q C 1.894 177.923 176.000 0.048 0.000 0.965 5 Q CA 0.712 56.547 55.803 0.054 0.000 0.910 5 Q CB -0.202 28.586 28.738 0.083 0.000 0.980 5 Q HN 0.307 nan 8.270 nan 0.000 0.491 6 L N 0.219 121.469 121.223 0.045 0.000 2.265 6 L HA -0.104 4.234 4.340 -0.003 0.000 0.215 6 L C 1.847 178.733 176.870 0.028 0.000 1.117 6 L CA 0.780 55.640 54.840 0.035 0.000 0.782 6 L CB -0.174 41.904 42.059 0.032 0.000 0.914 6 L HN 0.345 nan 8.230 nan 0.000 0.441 7 L N -0.743 120.496 121.223 0.026 0.000 2.591 7 L HA 0.029 4.368 4.340 -0.003 0.000 0.228 7 L C 0.622 177.507 176.870 0.024 0.000 1.133 7 L CA 0.155 55.008 54.840 0.022 0.000 0.880 7 L CB -0.087 41.982 42.059 0.017 0.000 1.033 7 L HN 0.056 nan 8.230 nan 0.000 0.450 8 K N 1.950 122.367 120.400 0.028 0.000 2.316 8 K HA 0.141 4.460 4.320 -0.003 0.000 0.289 8 K C -0.182 176.437 176.600 0.032 0.000 1.070 8 K CA -0.236 56.070 56.287 0.032 0.000 0.928 8 K CB 0.452 32.975 32.500 0.037 0.000 1.039 8 K HN 0.124 nan 8.250 nan 0.000 0.480 9 N N 2.236 120.956 118.700 0.034 0.000 2.430 9 N HA 0.319 5.058 4.740 -0.003 0.000 0.298 9 N C -2.409 173.128 175.510 0.045 0.000 1.130 9 N CA -1.810 51.259 53.050 0.033 0.000 0.894 9 N CB 1.529 40.031 38.487 0.026 0.000 1.209 9 N HN 0.032 nan 8.380 nan 0.000 0.503 10 P HA -0.085 nan 4.420 nan 0.000 0.220 10 P C 1.183 178.538 177.300 0.092 0.000 1.148 10 P CA 0.323 63.459 63.100 0.060 0.000 0.803 10 P CB 0.178 31.898 31.700 0.034 0.000 0.782 11 L N -0.948 120.314 121.223 0.065 0.000 2.093 11 L HA -0.061 4.278 4.340 -0.003 0.000 0.208 11 L C 1.992 178.944 176.870 0.136 0.000 1.085 11 L CA 1.635 56.529 54.840 0.089 0.000 0.755 11 L CB -1.309 40.772 42.059 0.037 0.000 0.904 11 L HN -0.134 nan 8.230 nan 0.000 0.435 12 I N -0.454 120.172 120.570 0.093 0.000 2.500 12 I HA -0.159 4.009 4.170 -0.003 0.000 0.252 12 I C 2.361 178.532 176.117 0.090 0.000 1.142 12 I CA 1.096 62.445 61.300 0.082 0.000 1.451 12 I CB -0.360 37.670 38.000 0.050 0.000 1.093 12 I HN 0.339 nan 8.210 nan 0.000 0.430 13 E N -0.500 119.759 120.200 0.099 0.000 2.085 13 E HA -0.291 4.058 4.350 -0.003 0.000 0.194 13 E C 2.189 178.871 176.600 0.137 0.000 0.994 13 E CA 1.495 57.955 56.400 0.100 0.000 0.801 13 E CB -0.339 29.420 29.700 0.098 0.000 0.743 13 E HN 0.513 nan 8.360 nan 0.000 0.453 14 F N 0.725 120.692 119.950 0.028 0.000 2.102 14 F HA -0.246 4.280 4.527 -0.002 0.000 0.298 14 F C 2.589 178.416 175.800 0.045 0.000 1.105 14 F CA 1.452 59.473 58.000 0.035 0.000 1.239 14 F CB -0.190 38.828 39.000 0.030 0.000 0.991 14 F HN 0.075 nan 8.300 nan 0.000 0.474 15 C N 0.164 119.522 119.300 0.096 0.000 2.464 15 C HA -0.076 4.382 4.460 -0.003 0.000 0.278 15 C C 2.492 177.473 174.990 -0.015 0.000 1.375 15 C CA 1.351 60.372 59.018 0.006 0.000 1.761 15 C CB -1.558 26.224 27.740 0.070 0.000 1.944 15 C HN 0.666 nan 8.230 nan 0.000 0.509 16 D N 0.422 120.823 120.400 0.002 0.000 2.097 16 D HA -0.122 4.517 4.640 -0.003 0.000 0.195 16 D C 2.283 178.566 176.300 -0.029 0.000 0.989 16 D CA 1.870 55.869 54.000 -0.002 0.000 0.827 16 D CB 0.093 40.899 40.800 0.010 0.000 0.966 16 D HN 0.455 nan 8.370 nan 0.000 0.456 17 S N -0.925 114.732 115.700 -0.071 0.000 2.374 17 S HA -0.165 4.303 4.470 -0.003 0.000 0.227 17 S C 2.114 176.644 174.600 -0.118 0.000 1.037 17 S CA 1.078 59.215 58.200 -0.105 0.000 1.024 17 S CB -0.325 62.773 63.200 -0.170 0.000 0.861 17 S HN 0.172 nan 8.310 nan 0.000 0.456 18 V N 0.849 120.656 119.914 -0.178 0.000 2.270 18 V HA -0.227 3.891 4.120 -0.003 0.000 0.245 18 V C 2.527 178.705 176.094 0.140 0.000 1.043 18 V CA 1.455 63.725 62.300 -0.051 0.000 1.014 18 V CB -0.972 30.790 31.823 -0.103 0.000 0.645 18 V HN 0.583 nan 8.190 nan 0.000 0.447 19 C N 0.223 119.607 119.300 0.140 0.000 2.318 19 C HA -0.300 4.159 4.460 -0.003 0.000 0.272 19 C C 2.977 177.981 174.990 0.024 0.000 1.156 19 C CA 2.081 61.185 59.018 0.143 0.000 1.783 19 C CB -1.172 26.608 27.740 0.067 0.000 2.023 19 C HN 0.546 nan 8.230 nan 0.000 0.437 20 R N 0.043 120.538 120.500 -0.009 0.000 2.090 20 R HA 0.034 4.372 4.340 -0.003 0.000 0.228 20 R C 2.490 178.767 176.300 -0.039 0.000 1.110 20 R CA 1.272 57.349 56.100 -0.039 0.000 0.973 20 R CB -0.826 29.460 30.300 -0.024 0.000 0.869 20 R HN 0.642 nan 8.270 nan 0.000 0.440 21 G N 1.229 110.018 108.800 -0.018 0.000 2.599 21 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.219 21 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.219 21 G C 1.630 176.492 174.900 -0.064 0.000 1.193 21 G CA 1.306 46.395 45.100 -0.018 0.000 0.778 21 G HN 0.489 nan 8.290 nan 0.000 0.589 22 C N 1.029 120.277 119.300 -0.088 0.000 2.413 22 C HA 0.054 4.512 4.460 -0.003 0.000 0.276 22 C C 3.243 178.180 174.990 -0.088 0.000 1.248 22 C CA 1.606 60.492 59.018 -0.221 0.000 1.742 22 C CB -1.329 26.017 27.740 -0.656 0.000 2.017 22 C HN 0.495 nan 8.230 nan 0.000 0.481 23 G N -1.087 107.663 108.800 -0.083 0.000 2.442 23 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.219 23 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.219 23 G C 1.624 176.512 174.900 -0.019 0.000 1.141 23 G CA 0.589 45.650 45.100 -0.064 0.000 0.763 23 G HN 0.688 nan 8.290 nan 0.000 0.554 24 Q N 0.183 119.931 119.800 -0.086 0.000 2.515 24 Q HA 0.050 4.388 4.340 -0.003 0.000 0.212 24 Q C 2.634 178.452 176.000 -0.303 0.000 0.970 24 Q CA 0.193 55.922 55.803 -0.123 0.000 0.941 24 Q CB 0.081 28.792 28.738 -0.046 0.000 0.998 24 Q HN 0.450 nan 8.270 nan 0.000 0.518 25 V N 0.373 120.087 119.914 -0.333 0.000 2.594 25 V HA -0.166 3.953 4.120 -0.003 0.000 0.253 25 V C 1.771 177.396 176.094 -0.782 0.000 1.069 25 V CA 1.417 63.406 62.300 -0.518 0.000 1.082 25 V CB -0.221 31.276 31.823 -0.542 0.000 0.680 25 V HN 0.381 nan 8.190 nan 0.000 0.469 26 M N -1.116 118.101 119.600 -0.639 0.000 2.589 26 M HA 0.314 4.792 4.480 -0.003 0.000 0.344 26 M C -0.144 175.881 176.300 -0.458 0.000 1.168 26 M CA -0.172 54.742 55.300 -0.643 0.000 0.956 26 M CB 0.720 33.167 32.600 -0.256 0.000 1.370 26 M HN 0.305 nan 8.290 nan 0.000 0.518 27 F N -0.342 119.597 119.950 -0.019 0.000 3.018 27 F HA -0.227 4.298 4.527 -0.003 0.000 0.287 27 F C -0.021 175.746 175.800 -0.054 0.000 0.813 27 F CA 0.164 58.150 58.000 -0.023 0.000 1.209 27 F CB -2.406 36.580 39.000 -0.025 0.000 1.321 27 F HN 0.282 nan 8.300 nan 0.000 0.477 28 Q N 1.119 120.925 119.800 0.010 0.000 2.466 28 Q HA 0.254 4.592 4.340 -0.003 0.000 0.242 28 Q C 0.251 176.219 176.000 -0.055 0.000 1.046 28 Q CA -0.291 55.493 55.803 -0.032 0.000 0.841 28 Q CB 1.030 29.712 28.738 -0.092 0.000 1.193 28 Q HN 0.244 nan 8.270 nan 0.000 0.508 29 N N 3.671 122.353 118.700 -0.030 0.000 2.892 29 N HA -0.049 4.689 4.740 -0.003 0.000 0.300 29 N C -1.102 174.377 175.510 -0.051 0.000 1.211 29 N CA 0.281 53.314 53.050 -0.029 0.000 1.158 29 N CB -0.132 38.350 38.487 -0.008 0.000 1.455 29 N HN 0.347 nan 8.380 nan 0.000 0.524 30 N N 0.664 119.314 118.700 -0.082 0.000 2.542 30 N HA 0.101 4.839 4.740 -0.003 0.000 0.288 30 N C 0.401 175.841 175.510 -0.118 0.000 1.115 30 N CA -0.223 52.768 53.050 -0.099 0.000 0.924 30 N CB 1.105 39.519 38.487 -0.121 0.000 1.526 30 N HN 0.026 nan 8.380 nan 0.000 0.515 31 T N 1.502 116.009 114.554 -0.079 0.000 2.653 31 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 31 T C 1.792 176.447 174.700 -0.075 0.000 1.035 31 T CA 1.768 63.833 62.100 -0.058 0.000 1.154 31 T CB 0.137 68.985 68.868 -0.033 0.000 0.862 31 T HN 0.357 nan 8.240 nan 0.000 0.441 32 V N 1.281 121.141 119.914 -0.091 0.000 2.379 32 V HA -0.159 3.960 4.120 -0.003 0.000 0.245 32 V C 2.766 178.755 176.094 -0.174 0.000 1.044 32 V CA 1.957 64.201 62.300 -0.094 0.000 1.036 32 V CB -1.192 30.585 31.823 -0.077 0.000 0.664 32 V HN 0.546 nan 8.190 nan 0.000 0.453 33 T N 0.633 115.028 114.554 -0.266 0.000 2.635 33 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 33 T C 1.932 176.184 174.700 -0.748 0.000 1.040 33 T CA 1.844 63.633 62.100 -0.517 0.000 1.156 33 T CB -0.814 67.737 68.868 -0.527 0.000 0.863 33 T HN 0.616 nan 8.240 nan 0.000 0.430 34 G N 1.279 109.785 108.800 -0.490 0.000 2.446 34 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.217 34 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.217 34 G C 1.533 176.297 174.900 -0.227 0.000 1.168 34 G CA 0.887 45.758 45.100 -0.382 0.000 0.771 34 G HN 0.414 nan 8.290 nan 0.000 0.551 35 L N 0.270 121.489 121.223 -0.007 0.000 2.043 35 L HA -0.036 4.302 4.340 -0.003 0.000 0.212 35 L C 2.722 179.684 176.870 0.154 0.000 1.075 35 L CA 1.514 56.463 54.840 0.181 0.000 0.752 35 L CB -0.276 41.839 42.059 0.094 0.000 0.891 35 L HN 0.226 nan 8.230 nan 0.000 0.432 36 L N -2.362 118.865 121.223 0.006 0.000 2.179 36 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 36 L C 2.341 179.349 176.870 0.229 0.000 1.096 36 L CA 0.409 55.287 54.840 0.063 0.000 0.779 36 L CB -0.444 41.596 42.059 -0.032 0.000 0.922 36 L HN 0.196 nan 8.230 nan 0.000 0.443 37 F N -0.064 119.876 119.950 -0.016 0.000 2.095 37 F HA -0.245 4.280 4.527 -0.003 0.000 0.298 37 F C 2.340 178.215 175.800 0.125 0.000 1.104 37 F CA 1.158 59.104 58.000 -0.089 0.000 1.232 37 F CB -1.184 37.486 39.000 -0.550 0.000 0.987 37 F HN -0.036 nan 8.300 nan 0.000 0.475 38 F N 0.221 120.391 119.950 0.367 0.000 2.069 38 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 38 F C 2.598 178.683 175.800 0.475 0.000 1.113 38 F CA 1.005 59.237 58.000 0.388 0.000 1.214 38 F CB -1.569 37.620 39.000 0.314 0.000 0.978 38 F HN -0.034 nan 8.300 nan 0.000 0.474 39 A N 0.484 123.617 122.820 0.521 0.000 1.894 39 A HA -0.273 4.046 4.320 -0.003 0.000 0.220 39 A C 2.610 180.434 177.584 0.401 0.000 1.237 39 A CA 2.558 54.817 52.037 0.371 0.000 0.660 39 A CB -1.690 17.446 19.000 0.227 0.000 0.835 39 A HN 0.453 nan 8.150 nan 0.000 0.461 40 G N -0.682 108.351 108.800 0.389 0.000 2.422 40 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.218 40 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.218 40 G C 1.542 176.575 174.900 0.220 0.000 1.146 40 G CA 1.069 46.311 45.100 0.236 0.000 0.769 40 G HN 0.518 nan 8.290 nan 0.000 0.547 41 I N -0.439 120.337 120.570 0.344 0.000 2.179 41 I HA -0.105 4.063 4.170 -0.003 0.000 0.242 41 I C 2.426 178.618 176.117 0.125 0.000 1.088 41 I CA 0.888 62.311 61.300 0.205 0.000 1.357 41 I CB -0.285 37.835 38.000 0.199 0.000 1.051 41 I HN 0.059 nan 8.210 nan 0.000 0.409 42 F N -0.046 120.023 119.950 0.199 0.000 2.202 42 F HA -0.279 4.246 4.527 -0.003 0.000 0.301 42 F C 2.479 178.345 175.800 0.112 0.000 1.082 42 F CA 1.681 59.765 58.000 0.139 0.000 1.313 42 F CB -0.701 38.383 39.000 0.140 0.000 1.024 42 F HN 0.070 nan 8.300 nan 0.000 0.495 43 Y N 0.706 121.128 120.300 0.205 0.000 2.224 43 Y HA -0.284 4.264 4.550 -0.002 0.000 0.289 43 Y C 2.321 178.246 175.900 0.042 0.000 1.146 43 Y CA 1.968 60.127 58.100 0.099 0.000 1.182 43 Y CB -0.527 37.963 38.460 0.050 0.000 0.983 43 Y HN 0.056 nan 8.280 nan 0.000 0.524 44 N N -0.266 118.470 118.700 0.060 0.000 2.250 44 N HA -0.041 4.697 4.740 -0.003 0.000 0.181 44 N C -0.575 174.891 175.510 -0.074 0.000 1.017 44 N CA 0.996 54.023 53.050 -0.038 0.000 0.866 44 N CB 0.238 38.740 38.487 0.024 0.000 0.985 44 N HN 0.169 nan 8.380 nan 0.000 0.429 45 S N -2.671 112.994 115.700 -0.058 0.000 2.548 45 S HA 0.255 4.723 4.470 -0.003 0.000 0.278 45 S C 0.153 174.674 174.600 -0.132 0.000 1.150 45 S CA -0.625 57.527 58.200 -0.079 0.000 0.907 45 S CB 0.727 63.885 63.200 -0.069 0.000 1.108 45 S HN 0.111 nan 8.310 nan 0.000 0.459 46 T N 2.818 117.331 114.554 -0.068 0.000 2.904 46 T HA -0.006 4.343 4.350 -0.003 0.000 0.267 46 T C 1.653 176.259 174.700 -0.157 0.000 1.059 46 T CA 2.025 64.101 62.100 -0.040 0.000 1.137 46 T CB -0.200 68.725 68.868 0.095 0.000 0.879 46 T HN 0.736 nan 8.240 nan 0.000 0.467 47 T N 2.297 116.779 114.554 -0.120 0.000 2.894 47 T HA 0.167 4.516 4.350 -0.003 0.000 0.258 47 T C 1.977 176.607 174.700 -0.117 0.000 1.043 47 T CA 0.570 62.614 62.100 -0.094 0.000 1.141 47 T CB -0.292 68.534 68.868 -0.071 0.000 0.873 47 T HN 0.259 nan 8.240 nan 0.000 0.449 48 L N 1.067 122.212 121.223 -0.131 0.000 2.127 48 L HA -0.017 4.321 4.340 -0.003 0.000 0.211 48 L C 2.957 179.684 176.870 -0.237 0.000 1.089 48 L CA 1.289 56.059 54.840 -0.117 0.000 0.757 48 L CB -1.196 40.825 42.059 -0.064 0.000 0.899 48 L HN 0.357 nan 8.230 nan 0.000 0.434 49 G N 0.048 108.507 108.800 -0.568 0.000 2.433 49 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.216 49 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.216 49 G C 1.600 176.180 174.900 -0.533 0.000 1.186 49 G CA 0.933 45.312 45.100 -1.201 0.000 0.779 49 G HN 0.177 nan 8.290 nan 0.000 0.543 50 V N 0.440 120.198 119.914 -0.260 0.000 2.358 50 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 50 V C 3.048 179.155 176.094 0.021 0.000 1.047 50 V CA 1.753 64.067 62.300 0.024 0.000 1.035 50 V CB -0.647 31.219 31.823 0.071 0.000 0.658 50 V HN 0.499 nan 8.190 nan 0.000 0.452 51 C N 0.216 119.515 119.300 -0.002 0.000 2.422 51 C HA -0.034 4.424 4.460 -0.003 0.000 0.279 51 C C 3.077 178.099 174.990 0.053 0.000 1.305 51 C CA 0.569 59.611 59.018 0.039 0.000 1.757 51 C CB -1.358 26.407 27.740 0.042 0.000 1.962 51 C HN 0.632 nan 8.230 nan 0.000 0.499 52 A N 0.568 123.418 122.820 0.050 0.000 1.883 52 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 52 A C 2.286 179.996 177.584 0.210 0.000 1.186 52 A CA 2.311 54.432 52.037 0.140 0.000 0.624 52 A CB -0.803 18.330 19.000 0.222 0.000 0.822 52 A HN 0.360 nan 8.150 nan 0.000 0.444 53 V N -0.300 119.692 119.914 0.129 0.000 2.343 53 V HA -0.227 3.891 4.120 -0.003 0.000 0.247 53 V C 2.508 178.652 176.094 0.083 0.000 1.051 53 V CA 1.961 64.274 62.300 0.022 0.000 1.036 53 V CB -0.828 30.918 31.823 -0.129 0.000 0.654 53 V HN 0.595 nan 8.190 nan 0.000 0.451 54 L N 1.317 122.593 121.223 0.090 0.000 2.056 54 L HA 0.037 4.375 4.340 -0.003 0.000 0.207 54 L C 2.333 179.271 176.870 0.114 0.000 1.078 54 L CA 2.380 57.283 54.840 0.105 0.000 0.749 54 L CB -1.278 40.840 42.059 0.099 0.000 0.901 54 L HN 0.248 nan 8.230 nan 0.000 0.433 55 G N -1.529 107.333 108.800 0.104 0.000 2.446 55 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 55 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 55 G C 1.411 176.376 174.900 0.107 0.000 1.168 55 G CA 1.286 46.445 45.100 0.097 0.000 0.771 55 G HN 0.441 nan 8.290 nan 0.000 0.551 56 T N 1.823 116.449 114.554 0.119 0.000 2.684 56 T HA -0.036 4.313 4.350 -0.003 0.000 0.267 56 T C 2.804 177.561 174.700 0.095 0.000 1.036 56 T CA 1.740 63.908 62.100 0.115 0.000 1.148 56 T CB -0.481 68.503 68.868 0.193 0.000 0.863 56 T HN 0.389 nan 8.240 nan 0.000 0.436 57 A N 1.510 124.406 122.820 0.127 0.000 1.902 57 A HA 0.156 4.474 4.320 -0.003 0.000 0.217 57 A C 2.667 180.417 177.584 0.277 0.000 1.181 57 A CA 1.895 54.069 52.037 0.227 0.000 0.623 57 A CB -1.157 18.013 19.000 0.283 0.000 0.818 57 A HN 0.523 nan 8.150 nan 0.000 0.443 58 A N 0.207 123.142 122.820 0.192 0.000 1.898 58 A HA -0.068 4.251 4.320 -0.003 0.000 0.216 58 A C 2.538 180.225 177.584 0.171 0.000 1.181 58 A CA 2.343 54.482 52.037 0.170 0.000 0.620 58 A CB -0.942 18.137 19.000 0.132 0.000 0.819 58 A HN 0.960 nan 8.150 nan 0.000 0.442 59 S N -0.974 114.820 115.700 0.157 0.000 2.368 59 S HA -0.134 4.335 4.470 -0.003 0.000 0.224 59 S C 1.885 176.600 174.600 0.192 0.000 1.029 59 S CA 1.855 60.156 58.200 0.169 0.000 0.988 59 S CB -1.170 62.119 63.200 0.148 0.000 0.838 59 S HN 0.453 nan 8.310 nan 0.000 0.462 60 T N 2.934 117.586 114.554 0.163 0.000 2.708 60 T HA 0.029 4.378 4.350 -0.003 0.000 0.266 60 T C 1.705 176.543 174.700 0.230 0.000 1.037 60 T CA 1.383 63.566 62.100 0.138 0.000 1.146 60 T CB -0.652 68.172 68.868 -0.072 0.000 0.865 60 T HN 0.293 nan 8.240 nan 0.000 0.435 61 L N 1.214 122.652 121.223 0.359 0.000 2.042 61 L HA -0.113 4.226 4.340 -0.003 0.000 0.210 61 L C 2.455 179.426 176.870 0.169 0.000 1.076 61 L CA 1.869 56.908 54.840 0.332 0.000 0.749 61 L CB -1.229 40.990 42.059 0.266 0.000 0.893 61 L HN 0.204 nan 8.230 nan 0.000 0.432 62 T N -0.123 114.521 114.554 0.150 0.000 2.708 62 T HA -0.181 4.167 4.350 -0.003 0.000 0.266 62 T C 1.937 176.680 174.700 0.071 0.000 1.037 62 T CA 1.399 63.566 62.100 0.110 0.000 1.146 62 T CB -0.643 68.305 68.868 0.133 0.000 0.865 62 T HN 0.543 nan 8.240 nan 0.000 0.435 63 A N 1.472 124.325 122.820 0.056 0.000 1.917 63 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 63 A C 2.308 179.842 177.584 -0.083 0.000 1.182 63 A CA 1.712 53.687 52.037 -0.103 0.000 0.633 63 A CB -0.663 18.179 19.000 -0.264 0.000 0.819 63 A HN 0.568 nan 8.150 nan 0.000 0.448 64 Q N -0.718 119.087 119.800 0.008 0.000 2.123 64 Q HA 0.002 4.341 4.340 -0.003 0.000 0.199 64 Q C 2.126 178.134 176.000 0.014 0.000 0.966 64 Q CA 1.102 56.917 55.803 0.021 0.000 0.845 64 Q CB -0.250 28.544 28.738 0.092 0.000 0.907 64 Q HN 0.678 nan 8.270 nan 0.000 0.439 65 L N 0.376 121.617 121.223 0.029 0.000 2.083 65 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 65 L C 2.169 179.045 176.870 0.010 0.000 1.083 65 L CA 0.968 55.820 54.840 0.021 0.000 0.752 65 L CB -0.267 41.810 42.059 0.031 0.000 0.899 65 L HN 0.257 nan 8.230 nan 0.000 0.433 66 L N -0.601 120.624 121.223 0.003 0.000 2.313 66 L HA 0.068 4.406 4.340 -0.003 0.000 0.214 66 L C 1.174 178.030 176.870 -0.022 0.000 1.119 66 L CA 0.591 55.430 54.840 -0.003 0.000 0.809 66 L CB -0.436 41.625 42.059 0.003 0.000 0.933 66 L HN 0.474 nan 8.230 nan 0.000 0.449 67 G N 0.741 109.517 108.800 -0.041 0.000 2.303 67 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.260 67 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.260 67 G C -0.070 174.783 174.900 -0.079 0.000 1.106 67 G CA -0.159 44.914 45.100 -0.045 0.000 0.900 67 G HN 0.026 nan 8.290 nan 0.000 0.495 68 V N 0.638 120.458 119.914 -0.157 0.000 2.811 68 V HA 0.196 4.315 4.120 -0.003 0.000 0.302 68 V C 0.964 176.973 176.094 -0.143 0.000 1.063 68 V CA -0.532 61.625 62.300 -0.239 0.000 1.088 68 V CB 0.880 32.335 31.823 -0.613 0.000 0.982 68 V HN 0.449 nan 8.190 nan 0.000 0.485 69 D N 3.117 123.463 120.400 -0.091 0.000 2.533 69 D HA -0.030 4.609 4.640 -0.003 0.000 0.236 69 D C 1.036 177.318 176.300 -0.031 0.000 1.137 69 D CA 0.332 54.312 54.000 -0.034 0.000 0.867 69 D CB 0.609 41.411 40.800 0.003 0.000 1.170 69 D HN 0.512 nan 8.370 nan 0.000 0.474 70 K N 2.924 123.318 120.400 -0.009 0.000 2.113 70 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 70 K C -0.931 175.684 176.600 0.026 0.000 1.047 70 K CA 1.062 57.353 56.287 0.006 0.000 0.928 70 K CB -0.435 32.076 32.500 0.018 0.000 0.716 70 K HN 0.277 nan 8.250 nan 0.000 0.446 71 P HA -0.156 nan 4.420 nan 0.000 0.215 71 P C 1.205 178.550 177.300 0.075 0.000 1.153 71 P CA 1.211 64.341 63.100 0.051 0.000 0.853 71 P CB -0.011 31.718 31.700 0.049 0.000 0.788 72 L N -1.338 119.941 121.223 0.093 0.000 2.046 72 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 72 L C 2.374 179.372 176.870 0.213 0.000 1.077 72 L CA 1.330 56.279 54.840 0.182 0.000 0.747 72 L CB -1.282 40.932 42.059 0.259 0.000 0.896 72 L HN -0.130 nan 8.230 nan 0.000 0.432 73 V N -0.369 119.603 119.914 0.097 0.000 2.358 73 V HA -0.222 3.897 4.120 -0.003 0.000 0.246 73 V C 2.563 178.705 176.094 0.081 0.000 1.047 73 V CA 1.553 63.903 62.300 0.084 0.000 1.035 73 V CB -0.647 31.170 31.823 -0.011 0.000 0.658 73 V HN 0.376 nan 8.190 nan 0.000 0.452 74 R N 0.014 120.550 120.500 0.059 0.000 2.193 74 R HA -0.063 4.275 4.340 -0.003 0.000 0.229 74 R C 2.056 178.383 176.300 0.045 0.000 1.110 74 R CA 1.236 57.363 56.100 0.044 0.000 0.988 74 R CB -0.320 30.005 30.300 0.040 0.000 0.871 74 R HN 0.543 nan 8.270 nan 0.000 0.458 75 A N -0.594 122.267 122.820 0.068 0.000 2.251 75 A HA 0.219 4.537 4.320 -0.003 0.000 0.209 75 A C 1.383 179.002 177.584 0.058 0.000 1.187 75 A CA 0.772 52.845 52.037 0.061 0.000 0.823 75 A CB 0.157 19.201 19.000 0.074 0.000 0.846 75 A HN 0.421 nan 8.150 nan 0.000 0.486 76 G N -1.021 107.822 108.800 0.071 0.000 2.176 76 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.253 76 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.253 76 G C 0.831 175.772 174.900 0.068 0.000 0.979 76 G CA 0.477 45.609 45.100 0.052 0.000 0.641 76 G HN 0.445 nan 8.290 nan 0.000 0.530 77 L N -1.079 120.210 121.223 0.111 0.000 2.265 77 L HA 0.217 4.556 4.340 -0.003 0.000 0.215 77 L C 1.985 178.777 176.870 -0.130 0.000 1.117 77 L CA 0.999 55.854 54.840 0.025 0.000 0.782 77 L CB -0.218 41.871 42.059 0.051 0.000 0.914 77 L HN 0.262 nan 8.230 nan 0.000 0.441 78 F N -1.296 118.675 119.950 0.036 0.000 2.639 78 F HA 0.242 4.768 4.527 -0.003 0.000 0.300 78 F C 1.702 177.516 175.800 0.022 0.000 1.109 78 F CA 0.040 58.063 58.000 0.037 0.000 1.335 78 F CB 0.412 39.440 39.000 0.045 0.000 1.014 78 F HN -0.074 nan 8.300 nan 0.000 0.537 79 G N -0.856 108.001 108.800 0.096 0.000 2.780 79 G HA2 0.140 4.098 3.960 -0.003 0.000 0.198 79 G HA3 0.140 4.098 3.960 -0.003 0.000 0.198 79 G C 1.767 176.664 174.900 -0.006 0.000 1.067 79 G CA 0.668 45.797 45.100 0.049 0.000 0.765 79 G HN 0.261 nan 8.290 nan 0.000 0.581 80 A N 2.084 124.874 122.820 -0.050 0.000 1.873 80 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 80 A C 2.122 179.627 177.584 -0.132 0.000 1.193 80 A CA 1.968 53.934 52.037 -0.119 0.000 0.629 80 A CB -0.697 18.219 19.000 -0.139 0.000 0.826 80 A HN 0.356 nan 8.150 nan 0.000 0.447 81 N N -0.287 118.366 118.700 -0.079 0.000 2.309 81 N HA -0.112 4.626 4.740 -0.003 0.000 0.182 81 N C 1.810 177.319 175.510 -0.003 0.000 1.018 81 N CA 1.190 54.221 53.050 -0.031 0.000 0.876 81 N CB -0.389 38.112 38.487 0.024 0.000 0.972 81 N HN 0.539 nan 8.380 nan 0.000 0.434 82 G N 0.965 109.772 108.800 0.012 0.000 2.402 82 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.216 82 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.216 82 G C 1.600 176.509 174.900 0.016 0.000 1.162 82 G CA 1.194 46.321 45.100 0.045 0.000 0.777 82 G HN 0.223 nan 8.290 nan 0.000 0.539 83 T N 1.624 116.163 114.554 -0.026 0.000 2.635 83 T HA -0.125 4.224 4.350 -0.003 0.000 0.267 83 T C 2.403 177.029 174.700 -0.122 0.000 1.040 83 T CA 1.281 63.355 62.100 -0.043 0.000 1.156 83 T CB -0.278 68.518 68.868 -0.119 0.000 0.863 83 T HN 0.172 nan 8.240 nan 0.000 0.430 84 L N 0.637 121.688 121.223 -0.287 0.000 2.109 84 L HA 0.031 4.370 4.340 -0.003 0.000 0.207 84 L C 3.046 179.771 176.870 -0.241 0.000 1.086 84 L CA 0.938 55.467 54.840 -0.518 0.000 0.760 84 L CB -0.669 40.582 42.059 -1.347 0.000 0.910 84 L HN 0.236 nan 8.230 nan 0.000 0.437 85 A N 0.446 123.272 122.820 0.012 0.000 1.933 85 A HA -0.117 4.202 4.320 -0.003 0.000 0.218 85 A C 2.390 180.025 177.584 0.085 0.000 1.175 85 A CA 1.719 53.877 52.037 0.202 0.000 0.628 85 A CB -1.131 17.967 19.000 0.163 0.000 0.814 85 A HN 0.434 nan 8.150 nan 0.000 0.444 86 G N -0.288 108.540 108.800 0.046 0.000 2.421 86 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.217 86 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.217 86 G C 1.447 176.362 174.900 0.025 0.000 1.143 86 G CA 1.063 46.189 45.100 0.043 0.000 0.784 86 G HN 0.495 nan 8.290 nan 0.000 0.541 87 I N 1.098 121.674 120.570 0.010 0.000 2.339 87 I HA 0.050 4.218 4.170 -0.003 0.000 0.245 87 I C 3.212 179.265 176.117 -0.107 0.000 1.096 87 I CA 0.769 62.069 61.300 -0.001 0.000 1.408 87 I CB -0.232 37.809 38.000 0.069 0.000 1.092 87 I HN 0.162 nan 8.210 nan 0.000 0.423 88 A N 1.428 124.144 122.820 -0.175 0.000 1.917 88 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 88 A C 2.343 179.874 177.584 -0.088 0.000 1.182 88 A CA 1.661 53.493 52.037 -0.341 0.000 0.633 88 A CB -1.000 18.036 19.000 0.060 0.000 0.819 88 A HN 0.374 nan 8.150 nan 0.000 0.448 89 L N -0.365 120.809 121.223 -0.082 0.000 1.989 89 L HA -0.114 4.224 4.340 -0.003 0.000 0.211 89 L C -0.440 176.367 176.870 -0.106 0.000 1.071 89 L CA 1.768 56.507 54.840 -0.168 0.000 0.749 89 L CB -1.396 40.593 42.059 -0.118 0.000 0.890 89 L HN 0.328 nan 8.230 nan 0.000 0.431 90 P HA -0.141 nan 4.420 nan 0.000 0.241 90 P C 1.395 178.698 177.300 0.005 0.000 1.191 90 P CA 0.823 63.952 63.100 0.048 0.000 0.771 90 P CB -0.041 31.713 31.700 0.090 0.000 0.929 91 F N -0.040 119.760 119.950 -0.251 0.000 2.206 91 F HA -0.025 4.500 4.527 -0.003 0.000 0.298 91 F C 1.587 177.107 175.800 -0.466 0.000 1.090 91 F CA 1.522 59.258 58.000 -0.439 0.000 1.323 91 F CB -0.318 38.222 39.000 -0.768 0.000 1.028 91 F HN -0.277 nan 8.300 nan 0.000 0.492 92 F N -1.504 118.370 119.950 -0.128 0.000 2.656 92 F HA 0.192 4.717 4.527 -0.003 0.000 0.291 92 F C 0.138 176.069 175.800 0.218 0.000 1.122 92 F CA -0.058 57.882 58.000 -0.100 0.000 1.427 92 F CB -0.109 38.778 39.000 -0.187 0.000 1.125 92 F HN -0.315 nan 8.300 nan 0.000 0.583 93 F N 0.528 120.540 119.950 0.104 0.000 2.522 93 F HA 0.357 4.882 4.527 -0.003 0.000 0.324 93 F C 0.229 176.084 175.800 0.091 0.000 1.077 93 F CA -2.415 55.635 58.000 0.084 0.000 0.944 93 F CB 0.227 39.246 39.000 0.030 0.000 1.175 93 F HN -0.264 nan 8.300 nan 0.000 0.468 94 N N 0.760 119.642 118.700 0.304 0.000 2.479 94 N HA -0.066 4.672 4.740 -0.003 0.000 0.257 94 N C -0.593 175.099 175.510 0.302 0.000 1.232 94 N CA -0.182 53.012 53.050 0.240 0.000 0.920 94 N CB 0.342 38.934 38.487 0.175 0.000 1.105 94 N HN 0.624 nan 8.380 nan 0.000 0.444 95 Y N 0.597 120.993 120.300 0.161 0.000 2.717 95 Y HA -0.035 4.514 4.550 -0.003 0.000 0.330 95 Y C 0.305 176.318 175.900 0.187 0.000 1.217 95 Y CA 0.498 58.702 58.100 0.173 0.000 1.506 95 Y CB 0.418 38.942 38.460 0.106 0.000 1.268 95 Y HN 0.482 nan 8.280 nan 0.000 0.561 96 E N 6.835 126.667 120.200 -0.612 0.000 2.367 96 E HA 0.365 4.713 4.350 -0.003 0.000 0.273 96 E C -2.134 173.897 176.600 -0.949 0.000 0.903 96 E CA -2.456 53.584 56.400 -0.599 0.000 0.764 96 E CB 2.039 31.540 29.700 -0.333 0.000 1.252 96 E HN 0.308 nan 8.360 nan 0.000 0.446 97 P HA -0.214 nan 4.420 nan 0.000 0.217 97 P C 0.494 177.726 177.300 -0.113 0.000 1.151 97 P CA 1.868 64.820 63.100 -0.247 0.000 0.849 97 P CB 0.155 31.805 31.700 -0.083 0.000 0.787 98 A N -1.744 121.000 122.820 -0.127 0.000 2.248 98 A HA -0.106 4.213 4.320 -0.003 0.000 0.210 98 A C 2.033 179.791 177.584 0.291 0.000 1.174 98 A CA 0.996 53.050 52.037 0.028 0.000 0.750 98 A CB -1.244 17.672 19.000 -0.142 0.000 0.780 98 A HN 0.082 nan 8.150 nan 0.000 0.478 99 M N -0.113 119.665 119.600 0.297 0.000 2.088 99 M HA -0.174 4.304 4.480 -0.003 0.000 0.256 99 M C 1.606 178.082 176.300 0.293 0.000 1.071 99 M CA 1.812 57.327 55.300 0.358 0.000 1.097 99 M CB -0.463 32.312 32.600 0.291 0.000 1.315 99 M HN 0.298 nan 8.290 nan 0.000 0.406 100 L N -0.674 120.707 121.223 0.263 0.000 2.017 100 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 100 L C 2.593 179.582 176.870 0.199 0.000 1.073 100 L CA 2.088 57.055 54.840 0.211 0.000 0.745 100 L CB -2.785 39.386 42.059 0.187 0.000 0.894 100 L HN 0.514 nan 8.230 nan 0.000 0.432 101 G N -1.537 107.390 108.800 0.211 0.000 2.440 101 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.218 101 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.218 101 G C 1.632 176.686 174.900 0.257 0.000 1.154 101 G CA 0.679 45.901 45.100 0.203 0.000 0.767 101 G HN 0.298 nan 8.290 nan 0.000 0.552 102 Y N 0.814 121.207 120.300 0.155 0.000 2.242 102 Y HA -0.047 4.501 4.550 -0.003 0.000 0.291 102 Y C 2.985 178.925 175.900 0.067 0.000 1.137 102 Y CA 0.760 58.935 58.100 0.124 0.000 1.181 102 Y CB -0.358 38.179 38.460 0.129 0.000 0.989 102 Y HN 0.053 nan 8.280 nan 0.000 0.527 103 V N -0.243 119.759 119.914 0.147 0.000 2.287 103 V HA -0.365 3.753 4.120 -0.003 0.000 0.248 103 V C 2.578 178.713 176.094 0.068 0.000 1.053 103 V CA 1.806 64.151 62.300 0.075 0.000 1.027 103 V CB -1.452 30.432 31.823 0.103 0.000 0.646 103 V HN 0.495 nan 8.190 nan 0.000 0.447 104 A N -0.265 122.614 122.820 0.097 0.000 1.865 104 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 104 A C 2.180 179.807 177.584 0.070 0.000 1.191 104 A CA 2.299 54.391 52.037 0.093 0.000 0.623 104 A CB -0.768 18.293 19.000 0.102 0.000 0.826 104 A HN 0.442 nan 8.150 nan 0.000 0.444 105 L N 0.445 121.695 121.223 0.045 0.000 2.013 105 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 105 L C 2.078 178.944 176.870 -0.008 0.000 1.073 105 L CA 2.681 57.517 54.840 -0.006 0.000 0.753 105 L CB -0.847 41.175 42.059 -0.061 0.000 0.890 105 L HN 0.501 nan 8.230 nan 0.000 0.432 106 N N -0.388 118.274 118.700 -0.064 0.000 2.142 106 N HA -0.101 4.638 4.740 -0.003 0.000 0.186 106 N C 1.843 177.407 175.510 0.090 0.000 1.023 106 N CA 1.429 54.475 53.050 -0.007 0.000 0.852 106 N CB -0.619 37.812 38.487 -0.095 0.000 0.998 106 N HN 0.451 nan 8.380 nan 0.000 0.424 107 G N 0.142 108.991 108.800 0.082 0.000 2.459 107 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.217 107 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.217 107 G C 1.622 176.604 174.900 0.137 0.000 1.183 107 G CA 1.363 46.526 45.100 0.106 0.000 0.776 107 G HN 0.492 nan 8.290 nan 0.000 0.552 108 A N 0.217 123.121 122.820 0.139 0.000 1.917 108 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 108 A C 2.256 179.979 177.584 0.233 0.000 1.182 108 A CA 1.602 53.735 52.037 0.160 0.000 0.633 108 A CB -0.615 18.457 19.000 0.120 0.000 0.819 108 A HN 0.458 nan 8.150 nan 0.000 0.448 109 F N 1.366 121.329 119.950 0.022 0.000 2.186 109 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 109 F C 2.849 178.668 175.800 0.031 0.000 1.090 109 F CA 1.665 59.672 58.000 0.011 0.000 1.307 109 F CB -0.105 38.872 39.000 -0.037 0.000 1.019 109 F HN 0.440 nan 8.300 nan 0.000 0.489 110 T N -2.394 112.203 114.554 0.071 0.000 2.699 110 T HA -0.306 4.042 4.350 -0.003 0.000 0.268 110 T C 1.913 176.627 174.700 0.023 0.000 1.036 110 T CA 1.973 64.048 62.100 -0.042 0.000 1.147 110 T CB -1.442 67.437 68.868 0.019 0.000 0.862 110 T HN 0.461 nan 8.240 nan 0.000 0.446 111 T N 0.774 115.423 114.554 0.158 0.000 2.904 111 T HA 0.022 4.371 4.350 -0.003 0.000 0.267 111 T C 2.040 176.912 174.700 0.286 0.000 1.059 111 T CA 0.669 62.951 62.100 0.303 0.000 1.137 111 T CB -0.612 68.543 68.868 0.479 0.000 0.879 111 T HN 0.313 nan 8.240 nan 0.000 0.467 112 I N 1.758 122.460 120.570 0.219 0.000 2.118 112 I HA -0.131 4.038 4.170 -0.003 0.000 0.241 112 I C 2.597 178.783 176.117 0.116 0.000 1.070 112 I CA 1.512 62.932 61.300 0.202 0.000 1.327 112 I CB -1.038 37.138 38.000 0.294 0.000 1.034 112 I HN 0.371 nan 8.210 nan 0.000 0.405 113 I N -0.302 120.252 120.570 -0.026 0.000 2.353 113 I HA -0.290 3.879 4.170 -0.003 0.000 0.248 113 I C 2.600 178.703 176.117 -0.023 0.000 1.119 113 I CA 0.860 62.100 61.300 -0.099 0.000 1.417 113 I CB -0.348 37.461 38.000 -0.319 0.000 1.078 113 I HN 0.208 nan 8.210 nan 0.000 0.421 114 M N 1.719 121.298 119.600 -0.035 0.000 2.073 114 M HA -0.203 4.275 4.480 -0.003 0.000 0.258 114 M C 2.360 178.668 176.300 0.013 0.000 1.070 114 M CA 2.287 57.511 55.300 -0.127 0.000 1.103 114 M CB -0.697 31.608 32.600 -0.491 0.000 1.321 114 M HN 0.222 nan 8.290 nan 0.000 0.405 115 A N -1.040 121.916 122.820 0.227 0.000 1.883 115 A HA -0.180 4.139 4.320 -0.003 0.000 0.217 115 A C 2.246 179.936 177.584 0.177 0.000 1.186 115 A CA 2.491 54.705 52.037 0.294 0.000 0.624 115 A CB -1.324 17.861 19.000 0.308 0.000 0.822 115 A HN 0.627 nan 8.150 nan 0.000 0.444 116 S N -0.001 115.778 115.700 0.133 0.000 2.359 116 S HA -0.185 4.283 4.470 -0.003 0.000 0.223 116 S C 1.835 176.521 174.600 0.143 0.000 1.039 116 S CA 1.764 60.031 58.200 0.112 0.000 1.042 116 S CB -0.532 62.703 63.200 0.058 0.000 0.915 116 S HN 0.498 nan 8.310 nan 0.000 0.439 117 L N 0.713 122.013 121.223 0.128 0.000 2.109 117 L HA 0.010 4.348 4.340 -0.003 0.000 0.207 117 L C 2.269 179.253 176.870 0.191 0.000 1.086 117 L CA 0.726 55.675 54.840 0.183 0.000 0.760 117 L CB -0.477 41.690 42.059 0.180 0.000 0.910 117 L HN 0.272 nan 8.230 nan 0.000 0.437 118 L N -0.028 121.277 121.223 0.138 0.000 2.083 118 L HA -0.243 4.096 4.340 -0.003 0.000 0.209 118 L C 2.397 179.338 176.870 0.118 0.000 1.083 118 L CA 1.259 56.169 54.840 0.118 0.000 0.752 118 L CB -0.550 41.586 42.059 0.129 0.000 0.899 118 L HN 0.388 nan 8.230 nan 0.000 0.433 119 N N 0.293 119.078 118.700 0.142 0.000 2.171 119 N HA -0.227 4.511 4.740 -0.003 0.000 0.184 119 N C 1.752 177.345 175.510 0.138 0.000 1.021 119 N CA 1.322 54.443 53.050 0.119 0.000 0.854 119 N CB -0.216 38.345 38.487 0.124 0.000 0.994 119 N HN 0.264 nan 8.380 nan 0.000 0.426 120 F N 0.982 120.966 119.950 0.057 0.000 2.039 120 F HA 0.024 4.550 4.527 -0.003 0.000 0.294 120 F C 1.968 177.870 175.800 0.170 0.000 1.130 120 F CA 1.297 59.353 58.000 0.094 0.000 1.189 120 F CB -0.362 38.692 39.000 0.089 0.000 0.983 120 F HN 0.008 nan 8.300 nan 0.000 0.471 121 L N 0.288 121.607 121.223 0.159 0.000 2.275 121 L HA -0.100 4.238 4.340 -0.003 0.000 0.215 121 L C 2.691 179.583 176.870 0.038 0.000 1.119 121 L CA 0.876 55.771 54.840 0.092 0.000 0.790 121 L CB -1.462 40.601 42.059 0.007 0.000 0.919 121 L HN 0.420 nan 8.230 nan 0.000 0.443 122 G N 0.224 109.014 108.800 -0.017 0.000 2.485 122 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.221 122 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.221 122 G C 1.621 176.415 174.900 -0.177 0.000 1.115 122 G CA 0.405 45.464 45.100 -0.069 0.000 0.751 122 G HN 0.251 nan 8.290 nan 0.000 0.567 123 K N -0.205 119.997 120.400 -0.330 0.000 2.280 123 K HA -0.054 4.264 4.320 -0.003 0.000 0.202 123 K C 1.486 177.628 176.600 -0.763 0.000 1.047 123 K CA 0.678 56.558 56.287 -0.678 0.000 0.942 123 K CB -0.066 31.758 32.500 -1.128 0.000 0.739 123 K HN 0.640 nan 8.250 nan 0.000 0.457 124 W N 0.242 121.401 121.300 -0.234 0.000 2.862 124 W HA 0.204 4.863 4.660 -0.003 0.000 0.376 124 W C 0.582 176.918 176.519 -0.306 0.000 1.028 124 W CA 0.033 57.219 57.345 -0.266 0.000 1.757 124 W CB 0.184 29.435 29.460 -0.347 0.000 1.128 124 W HN 0.237 nan 8.180 nan 0.000 0.566 125 G N 2.019 110.766 108.800 -0.088 0.000 2.225 125 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.267 125 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.267 125 G C -0.215 174.566 174.900 -0.198 0.000 1.024 125 G CA 0.271 45.299 45.100 -0.120 0.000 0.784 125 G HN 0.029 nan 8.290 nan 0.000 0.507 126 V N 2.270 122.019 119.914 -0.275 0.000 2.439 126 V HA 0.496 4.615 4.120 -0.003 0.000 0.282 126 V C -1.009 174.926 176.094 -0.265 0.000 1.039 126 V CA -1.435 60.609 62.300 -0.425 0.000 0.913 126 V CB 1.685 32.995 31.823 -0.854 0.000 0.983 126 V HN 0.258 nan 8.190 nan 0.000 0.460 127 P HA 0.210 nan 4.420 nan 0.000 0.274 127 P C 0.152 177.512 177.300 0.100 0.000 1.237 127 P CA -0.351 62.669 63.100 -0.134 0.000 0.793 127 P CB 1.311 32.804 31.700 -0.345 0.000 0.977 128 A N 1.996 124.908 122.820 0.154 0.000 2.208 128 A HA 0.101 4.419 4.320 -0.003 0.000 0.209 128 A C 1.339 179.076 177.584 0.255 0.000 1.161 128 A CA 0.256 52.464 52.037 0.285 0.000 0.782 128 A CB -1.018 18.075 19.000 0.155 0.000 0.816 128 A HN 0.615 nan 8.150 nan 0.000 0.477 129 L N -2.136 119.199 121.223 0.187 0.000 6.593 129 L HA -0.342 3.997 4.340 -0.003 0.000 0.053 129 L C 1.604 178.612 176.870 0.229 0.000 1.816 129 L CA 1.754 56.738 54.840 0.240 0.000 1.701 129 L CB -1.366 40.645 42.059 -0.079 0.000 2.696 129 L HN 0.518 nan 8.230 nan 0.000 1.037 130 T N -2.663 112.012 114.554 0.201 0.000 3.186 130 T HA 0.547 4.896 4.350 -0.003 0.000 0.257 130 T C 1.035 175.788 174.700 0.088 0.000 1.029 130 T CA 0.332 62.535 62.100 0.170 0.000 0.916 130 T CB 0.594 69.615 68.868 0.254 0.000 1.041 130 T HN 0.675 nan 8.240 nan 0.000 0.562 131 A N 2.731 125.529 122.820 -0.037 0.000 1.972 131 A HA 0.158 4.477 4.320 -0.003 0.000 0.219 131 A C 0.007 177.548 177.584 -0.073 0.000 1.169 131 A CA 0.815 52.813 52.037 -0.065 0.000 0.635 131 A CB -1.459 17.539 19.000 -0.002 0.000 0.810 131 A HN 0.461 nan 8.150 nan 0.000 0.446 132 P HA -0.221 nan 4.420 nan 0.000 0.215 132 P C 1.537 178.746 177.300 -0.152 0.000 1.157 132 P CA 1.428 64.460 63.100 -0.113 0.000 0.874 132 P CB -0.229 31.423 31.700 -0.080 0.000 0.790 133 F N 0.114 119.954 119.950 -0.183 0.000 2.171 133 F HA -0.174 4.351 4.527 -0.003 0.000 0.300 133 F C 1.757 177.390 175.800 -0.279 0.000 1.090 133 F CA 1.353 59.243 58.000 -0.184 0.000 1.293 133 F CB -1.095 37.840 39.000 -0.109 0.000 1.013 133 F HN -0.283 nan 8.300 nan 0.000 0.486 134 V N 1.183 120.542 119.914 -0.925 0.000 2.307 134 V HA -0.275 3.843 4.120 -0.003 0.000 0.245 134 V C 2.549 177.874 176.094 -1.282 0.000 1.045 134 V CA 1.997 63.477 62.300 -1.367 0.000 1.024 134 V CB -0.704 30.483 31.823 -1.059 0.000 0.651 134 V HN 0.428 nan 8.190 nan 0.000 0.449 135 L N 0.046 120.772 121.223 -0.830 0.000 2.056 135 L HA -0.110 4.229 4.340 -0.003 0.000 0.207 135 L C 2.777 179.361 176.870 -0.477 0.000 1.078 135 L CA 1.517 55.999 54.840 -0.597 0.000 0.749 135 L CB -0.899 40.926 42.059 -0.389 0.000 0.901 135 L HN 0.350 nan 8.230 nan 0.000 0.433 136 A N -0.061 122.440 122.820 -0.531 0.000 1.883 136 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 136 A C 2.369 179.845 177.584 -0.181 0.000 1.186 136 A CA 2.487 54.280 52.037 -0.408 0.000 0.624 136 A CB -0.962 17.798 19.000 -0.400 0.000 0.822 136 A HN 0.406 nan 8.150 nan 0.000 0.444 137 T N -1.593 112.758 114.554 -0.339 0.000 2.821 137 T HA -0.144 4.205 4.350 -0.003 0.000 0.267 137 T C 1.584 176.157 174.700 -0.210 0.000 1.046 137 T CA 1.131 63.064 62.100 -0.279 0.000 1.139 137 T CB -0.294 68.330 68.868 -0.406 0.000 0.871 137 T HN 0.633 nan 8.240 nan 0.000 0.454 138 W N 1.595 122.561 121.300 -0.557 0.000 2.333 138 W HA 0.068 4.726 4.660 -0.003 0.000 0.316 138 W C 2.090 178.080 176.519 -0.881 0.000 1.215 138 W CA 0.102 56.875 57.345 -0.953 0.000 1.278 138 W CB -1.412 27.343 29.460 -1.176 0.000 1.154 138 W HN 0.245 nan 8.180 nan 0.000 0.486 139 L N -0.688 120.384 121.223 -0.252 0.000 2.131 139 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 139 L C 2.210 179.090 176.870 0.016 0.000 1.092 139 L CA 0.831 55.617 54.840 -0.090 0.000 0.759 139 L CB -0.767 41.361 42.059 0.116 0.000 0.903 139 L HN -0.057 nan 8.230 nan 0.000 0.435 140 L N -1.761 119.476 121.223 0.023 0.000 2.416 140 L HA 0.031 4.369 4.340 -0.003 0.000 0.216 140 L C 2.145 179.165 176.870 0.251 0.000 1.098 140 L CA 1.157 56.056 54.840 0.098 0.000 0.840 140 L CB -0.081 41.909 42.059 -0.114 0.000 0.981 140 L HN 0.168 nan 8.230 nan 0.000 0.462 141 M N -2.674 117.027 119.600 0.169 0.000 2.429 141 M HA -0.013 4.465 4.480 -0.003 0.000 0.265 141 M C 1.760 178.318 176.300 0.431 0.000 1.120 141 M CA 0.833 56.332 55.300 0.332 0.000 1.173 141 M CB -0.086 32.601 32.600 0.146 0.000 1.343 141 M HN 0.047 nan 8.290 nan 0.000 0.464 142 F N 0.645 120.661 119.950 0.111 0.000 2.202 142 F HA -0.074 4.451 4.527 -0.003 0.000 0.301 142 F C 2.423 178.272 175.800 0.081 0.000 1.082 142 F CA 1.316 59.354 58.000 0.063 0.000 1.313 142 F CB -1.623 37.384 39.000 0.011 0.000 1.024 142 F HN 0.154 nan 8.300 nan 0.000 0.495 143 G N -1.140 107.829 108.800 0.281 0.000 2.985 143 G HA2 0.030 3.988 3.960 -0.003 0.000 0.209 143 G HA3 0.030 3.988 3.960 -0.003 0.000 0.209 143 G C 1.791 176.737 174.900 0.077 0.000 1.165 143 G CA 0.549 45.758 45.100 0.182 0.000 0.776 143 G HN 0.270 nan 8.290 nan 0.000 0.541 144 V N 0.400 120.302 119.914 -0.020 0.000 2.453 144 V HA -0.242 3.876 4.120 -0.003 0.000 0.252 144 V C 2.275 178.187 176.094 -0.303 0.000 1.068 144 V CA 1.684 63.839 62.300 -0.241 0.000 1.070 144 V CB -0.490 31.038 31.823 -0.492 0.000 0.664 144 V HN 0.568 nan 8.190 nan 0.000 0.461 145 Y N 0.182 120.464 120.300 -0.030 0.000 2.574 145 Y HA -0.025 4.523 4.550 -0.003 0.000 0.294 145 Y C 2.384 178.263 175.900 -0.035 0.000 1.142 145 Y CA 1.169 59.245 58.100 -0.040 0.000 1.314 145 Y CB -0.260 38.182 38.460 -0.030 0.000 0.991 145 Y HN 0.276 nan 8.280 nan 0.000 0.555 146 K N -0.531 119.928 120.400 0.099 0.000 2.399 146 K HA 0.303 4.622 4.320 -0.003 0.000 0.196 146 K C -0.306 176.300 176.600 0.010 0.000 1.103 146 K CA 0.200 56.524 56.287 0.061 0.000 0.986 146 K CB 0.616 33.161 32.500 0.075 0.000 0.952 146 K HN 0.100 nan 8.250 nan 0.000 0.541 147 L N 1.234 122.446 121.223 -0.018 0.000 2.353 147 L HA 0.284 4.622 4.340 -0.003 0.000 0.270 147 L C 0.093 176.873 176.870 -0.149 0.000 1.003 147 L CA -0.324 54.480 54.840 -0.060 0.000 0.862 147 L CB 1.950 43.998 42.059 -0.018 0.000 1.221 147 L HN -0.108 nan 8.230 nan 0.000 0.430 148 S N 1.635 117.219 115.700 -0.193 0.000 2.803 148 S HA 0.022 4.490 4.470 -0.003 0.000 0.228 148 S C 1.463 175.758 174.600 -0.509 0.000 0.953 148 S CA -0.177 57.819 58.200 -0.339 0.000 0.983 148 S CB -0.115 62.953 63.200 -0.220 0.000 0.784 148 S HN 0.516 nan 8.310 nan 0.000 0.498 149 L N 0.929 121.868 121.223 -0.473 0.000 2.012 149 L HA 0.106 4.444 4.340 -0.003 0.000 0.210 149 L C 0.132 176.424 176.870 -0.962 0.000 1.073 149 L CA 1.880 56.311 54.840 -0.681 0.000 0.748 149 L CB -0.292 41.311 42.059 -0.760 0.000 0.891 149 L HN 0.211 nan 8.230 nan 0.000 0.431 150 F N -1.879 117.753 119.950 -0.530 0.000 2.457 150 F HA 0.440 4.966 4.527 -0.002 0.000 0.330 150 F C 0.001 175.302 175.800 -0.832 0.000 1.069 150 F CA -0.630 57.058 58.000 -0.521 0.000 1.009 150 F CB 0.697 39.487 39.000 -0.351 0.000 1.276 150 F HN -0.115 nan 8.300 nan 0.000 0.492 151 H N 0.233 119.190 119.070 -0.187 0.000 2.589 151 H HA 0.344 4.898 4.556 -0.003 0.000 0.351 151 H C -2.538 172.609 175.328 -0.302 0.000 1.074 151 H CA -1.955 53.945 56.048 -0.247 0.000 1.203 151 H CB 1.440 31.132 29.762 -0.117 0.000 1.558 151 H HN 0.208 nan 8.280 nan 0.000 0.522 152 P HA 0.096 nan 4.420 nan 0.000 0.271 152 P C 0.591 177.953 177.300 0.103 0.000 1.216 152 P CA -0.210 62.816 63.100 -0.123 0.000 0.776 152 P CB 0.957 32.580 31.700 -0.127 0.000 0.881 153 G N 1.468 110.401 108.800 0.221 0.000 2.651 153 G HA2 0.292 4.251 3.960 -0.003 0.000 0.260 153 G HA3 0.292 4.251 3.960 -0.003 0.000 0.260 153 G C 1.129 176.100 174.900 0.119 0.000 1.216 153 G CA -0.041 45.141 45.100 0.137 0.000 0.913 153 G HN 0.489 nan 8.290 nan 0.000 0.535 154 A N -0.368 122.493 122.820 0.070 0.000 2.209 154 A HA 0.104 4.423 4.320 -0.003 0.000 0.212 154 A C 2.208 179.847 177.584 0.093 0.000 1.158 154 A CA 0.445 52.524 52.037 0.070 0.000 0.742 154 A CB -0.266 18.758 19.000 0.040 0.000 0.790 154 A HN 0.505 nan 8.150 nan 0.000 0.472 155 L N -0.841 120.448 121.223 0.111 0.000 2.275 155 L HA 0.027 4.365 4.340 -0.003 0.000 0.215 155 L C 0.149 177.153 176.870 0.223 0.000 1.119 155 L CA 0.618 55.561 54.840 0.171 0.000 0.790 155 L CB -0.160 42.030 42.059 0.218 0.000 0.919 155 L HN 0.303 nan 8.230 nan 0.000 0.443 156 I N 0.435 121.138 120.570 0.222 0.000 2.307 156 I HA 0.300 4.468 4.170 -0.003 0.000 0.289 156 I C -0.041 176.185 176.117 0.182 0.000 1.021 156 I CA 0.052 61.477 61.300 0.208 0.000 1.224 156 I CB 1.219 39.362 38.000 0.237 0.000 1.376 156 I HN -0.093 nan 8.210 nan 0.000 0.470 157 A N 7.717 130.626 122.820 0.149 0.000 2.684 157 A HA 0.628 4.946 4.320 -0.003 0.000 0.289 157 A C -2.715 174.907 177.584 0.063 0.000 1.139 157 A CA -1.212 50.892 52.037 0.111 0.000 0.793 157 A CB 0.263 19.315 19.000 0.087 0.000 1.334 157 A HN 0.366 nan 8.150 nan 0.000 0.408 158 P HA 0.425 nan 4.420 nan 0.000 0.264 158 P C -0.072 177.204 177.300 -0.040 0.000 1.193 158 P CA 0.529 63.599 63.100 -0.051 0.000 0.763 158 P CB 1.081 32.677 31.700 -0.173 0.000 0.810 159 A N 3.025 125.823 122.820 -0.036 0.000 2.605 159 A HA 0.487 4.805 4.320 -0.003 0.000 0.294 159 A C -1.053 176.514 177.584 -0.028 0.000 1.062 159 A CA -0.755 51.266 52.037 -0.026 0.000 0.682 159 A CB 0.785 19.783 19.000 -0.002 0.000 1.278 159 A HN 0.406 nan 8.150 nan 0.000 0.410 160 L N 2.748 123.955 121.223 -0.027 0.000 2.456 160 L HA 0.293 4.632 4.340 -0.003 0.000 0.272 160 L C -1.497 175.368 176.870 -0.008 0.000 1.189 160 L CA -1.273 53.553 54.840 -0.023 0.000 0.846 160 L CB 0.332 42.378 42.059 -0.022 0.000 1.111 160 L HN 0.574 nan 8.230 nan 0.000 0.475 161 P HA 0.141 nan 4.420 nan 0.000 0.272 161 P C -0.910 176.395 177.300 0.008 0.000 1.223 161 P CA -0.244 62.861 63.100 0.008 0.000 0.784 161 P CB 1.222 32.927 31.700 0.009 0.000 0.923 162 S N -0.532 115.177 115.700 0.017 0.000 2.588 162 S HA 0.348 4.816 4.470 -0.003 0.000 0.269 162 S C -0.685 173.928 174.600 0.023 0.000 1.157 162 S CA -0.943 57.266 58.200 0.015 0.000 0.824 162 S CB 0.620 63.827 63.200 0.011 0.000 1.126 162 S HN 0.157 nan 8.310 nan 0.000 0.464 163 V N 1.537 121.463 119.914 0.020 0.000 2.421 163 V HA 0.590 4.708 4.120 -0.003 0.000 0.271 163 V C 0.822 176.933 176.094 0.028 0.000 1.031 163 V CA 0.570 62.885 62.300 0.025 0.000 1.032 163 V CB -0.726 31.109 31.823 0.020 0.000 1.009 163 V HN 1.182 nan 8.190 nan 0.000 0.477 169 M N 0.682 120.289 119.600 0.011 0.000 2.394 169 M HA 0.185 4.664 4.480 -0.003 0.000 0.264 169 M C 1.270 177.564 176.300 -0.010 0.000 1.073 169 M CA 1.539 56.839 55.300 0.000 0.000 1.111 169 M CB -1.307 31.286 32.600 -0.012 0.000 1.401 169 M HN 0.692 nan 8.290 nan 0.000 0.448 170 G N 0.692 109.489 108.800 -0.005 0.000 2.645 170 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.239 170 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.239 170 G C -0.490 174.399 174.900 -0.018 0.000 1.331 170 G CA -0.128 44.967 45.100 -0.007 0.000 0.890 170 G HN 0.387 nan 8.290 nan 0.000 0.572 171 T N -0.650 113.892 114.554 -0.019 0.000 3.011 171 T HA 0.540 4.888 4.350 -0.003 0.000 0.303 171 T C -0.077 174.607 174.700 -0.027 0.000 0.997 171 T CA -0.259 61.830 62.100 -0.019 0.000 1.007 171 T CB 1.856 70.721 68.868 -0.004 0.000 1.017 171 T HN 1.173 nan 8.240 nan 0.000 0.443 172 V N 4.432 124.324 119.914 -0.036 0.000 2.521 172 V HA 0.482 4.601 4.120 -0.003 0.000 0.286 172 V C 0.979 177.087 176.094 0.023 0.000 1.034 172 V CA -0.020 62.249 62.300 -0.051 0.000 1.045 172 V CB 0.349 32.136 31.823 -0.060 0.000 0.974 172 V HN 1.156 nan 8.190 nan 0.000 0.480 173 T N 1.373 115.946 114.554 0.032 0.000 2.831 173 T HA 0.558 4.907 4.350 -0.003 0.000 0.287 173 T C 1.249 176.070 174.700 0.202 0.000 1.070 173 T CA -0.046 62.112 62.100 0.096 0.000 1.010 173 T CB 1.567 70.470 68.868 0.057 0.000 1.264 173 T HN 0.610 nan 8.240 nan 0.000 0.532 174 G N -0.258 108.664 108.800 0.204 0.000 2.450 174 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.220 174 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.220 174 G C 1.453 176.498 174.900 0.243 0.000 1.130 174 G CA 0.618 45.873 45.100 0.258 0.000 0.760 174 G HN 0.768 nan 8.290 nan 0.000 0.557 175 R N 0.077 120.661 120.500 0.141 0.000 2.096 175 R HA -0.091 4.247 4.340 -0.003 0.000 0.235 175 R C 2.601 178.943 176.300 0.070 0.000 1.127 175 R CA 1.784 57.945 56.100 0.101 0.000 0.968 175 R CB -0.695 29.644 30.300 0.065 0.000 0.861 175 R HN 0.337 nan 8.270 nan 0.000 0.440 176 T N 0.699 115.250 114.554 -0.005 0.000 2.721 176 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 176 T C 1.424 175.999 174.700 -0.207 0.000 1.038 176 T CA 1.852 63.853 62.100 -0.165 0.000 1.145 176 T CB -0.292 68.346 68.868 -0.384 0.000 0.858 176 T HN 0.197 nan 8.240 nan 0.000 0.459 177 F N 0.520 120.491 119.950 0.035 0.000 2.179 177 F HA 0.239 4.765 4.527 -0.001 0.000 0.292 177 F C 2.504 178.327 175.800 0.039 0.000 1.089 177 F CA 0.589 58.604 58.000 0.025 0.000 1.295 177 F CB -0.593 38.417 39.000 0.016 0.000 1.041 177 F HN 0.038 nan 8.300 nan 0.000 0.487 178 M N -0.057 119.699 119.600 0.260 0.000 2.065 178 M HA -0.249 4.230 4.480 -0.003 0.000 0.259 178 M C 2.242 178.689 176.300 0.245 0.000 1.069 178 M CA 2.157 57.599 55.300 0.238 0.000 1.110 178 M CB -0.706 32.011 32.600 0.195 0.000 1.328 178 M HN 0.187 nan 8.290 nan 0.000 0.405 179 E N 0.182 120.482 120.200 0.167 0.000 2.072 179 E HA -0.107 4.242 4.350 -0.003 0.000 0.190 179 E C 2.098 178.769 176.600 0.118 0.000 0.982 179 E CA 1.210 57.697 56.400 0.146 0.000 0.803 179 E CB -0.175 29.581 29.700 0.094 0.000 0.755 179 E HN 0.488 nan 8.360 nan 0.000 0.453 180 G N 1.663 110.506 108.800 0.071 0.000 2.440 180 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.218 180 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.218 180 G C 1.486 176.407 174.900 0.035 0.000 1.154 180 G CA 0.989 46.116 45.100 0.046 0.000 0.767 180 G HN 0.323 nan 8.290 nan 0.000 0.552 181 L N -0.173 121.046 121.223 -0.006 0.000 1.955 181 L HA 0.030 4.368 4.340 -0.003 0.000 0.213 181 L C 2.551 179.274 176.870 -0.245 0.000 1.072 181 L CA 1.929 56.662 54.840 -0.179 0.000 0.755 181 L CB -0.875 40.975 42.059 -0.348 0.000 0.888 181 L HN 0.200 nan 8.230 nan 0.000 0.432 182 F N -0.175 119.801 119.950 0.044 0.000 2.259 182 F HA -0.026 4.499 4.527 -0.003 0.000 0.298 182 F C 2.420 178.220 175.800 -0.000 0.000 1.088 182 F CA 1.132 59.142 58.000 0.018 0.000 1.358 182 F CB -0.583 38.415 39.000 -0.003 0.000 1.040 182 F HN 0.035 nan 8.300 nan 0.000 0.505 183 K N 0.187 120.679 120.400 0.154 0.000 2.211 183 K HA -0.060 4.258 4.320 -0.003 0.000 0.203 183 K C 2.426 179.064 176.600 0.064 0.000 1.050 183 K CA 0.866 57.201 56.287 0.080 0.000 0.945 183 K CB -0.689 31.856 32.500 0.075 0.000 0.732 183 K HN 0.356 nan 8.250 nan 0.000 0.451 184 G N 0.913 109.759 108.800 0.077 0.000 2.440 184 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.218 184 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.218 184 G C 1.498 176.455 174.900 0.096 0.000 1.154 184 G CA 0.994 46.157 45.100 0.105 0.000 0.767 184 G HN 0.114 nan 8.290 nan 0.000 0.552 185 V N 1.336 121.292 119.914 0.071 0.000 2.346 185 V HA 0.044 4.163 4.120 -0.003 0.000 0.244 185 V C 3.162 179.338 176.094 0.137 0.000 1.037 185 V CA 1.659 64.021 62.300 0.103 0.000 1.029 185 V CB -1.249 30.663 31.823 0.148 0.000 0.663 185 V HN 0.405 nan 8.190 nan 0.000 0.454 186 G N -0.150 108.688 108.800 0.063 0.000 2.469 186 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.220 186 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.220 186 G C 1.449 176.289 174.900 -0.100 0.000 1.136 186 G CA 0.825 45.896 45.100 -0.048 0.000 0.759 186 G HN 0.476 nan 8.290 nan 0.000 0.562 187 E N 0.233 120.329 120.200 -0.172 0.000 2.418 187 E HA 0.004 4.352 4.350 -0.003 0.000 0.197 187 E C 2.730 178.856 176.600 -0.789 0.000 1.026 187 E CA 0.077 56.190 56.400 -0.478 0.000 0.862 187 E CB -0.020 29.398 29.700 -0.470 0.000 0.799 187 E HN 0.335 nan 8.360 nan 0.000 0.518 188 V N 0.902 120.578 119.914 -0.396 0.000 2.453 188 V HA -0.217 3.901 4.120 -0.003 0.000 0.252 188 V C 1.890 177.544 176.094 -0.734 0.000 1.068 188 V CA 1.523 63.575 62.300 -0.415 0.000 1.070 188 V CB -0.353 31.286 31.823 -0.307 0.000 0.664 188 V HN 0.302 nan 8.190 nan 0.000 0.461 189 M N -1.100 118.112 119.600 -0.646 0.000 2.778 189 M HA 0.336 4.815 4.480 -0.003 0.000 0.359 189 M C -0.379 175.577 176.300 -0.574 0.000 1.216 189 M CA -0.351 54.545 55.300 -0.673 0.000 0.935 189 M CB 0.647 33.004 32.600 -0.405 0.000 1.330 189 M HN 0.251 nan 8.290 nan 0.000 0.516 190 F N 0.381 119.992 119.950 -0.564 0.000 3.027 190 F HA -0.241 4.284 4.527 -0.002 0.000 0.276 190 F C -0.001 175.505 175.800 -0.490 0.000 0.967 190 F CA 0.414 57.906 58.000 -0.846 0.000 0.929 190 F CB -2.165 36.038 39.000 -1.328 0.000 0.873 190 F HN 0.371 nan 8.300 nan 0.000 0.787 191 Q N 0.771 120.452 119.800 -0.197 0.000 2.508 191 Q HA 0.207 4.545 4.340 -0.003 0.000 0.247 191 Q C -0.159 175.805 176.000 -0.061 0.000 1.047 191 Q CA -0.401 55.351 55.803 -0.084 0.000 0.783 191 Q CB 1.179 29.857 28.738 -0.101 0.000 1.172 191 Q HN 0.335 nan 8.270 nan 0.000 0.515 192 D N 2.865 123.276 120.400 0.018 0.000 2.598 192 D HA 0.003 4.641 4.640 -0.003 0.000 0.231 192 D C -0.627 175.690 176.300 0.029 0.000 1.127 192 D CA 0.460 54.486 54.000 0.043 0.000 1.126 192 D CB -0.077 40.786 40.800 0.106 0.000 1.124 192 D HN 0.200 nan 8.370 nan 0.000 0.485 193 N N 3.442 122.147 118.700 0.007 0.000 2.839 193 N HA 0.028 4.766 4.740 -0.003 0.000 0.258 193 N C 0.712 176.220 175.510 -0.003 0.000 1.150 193 N CA -0.426 52.634 53.050 0.017 0.000 0.957 193 N CB 0.718 39.222 38.487 0.028 0.000 1.560 193 N HN 0.130 nan 8.380 nan 0.000 0.588 194 I N 1.991 122.575 120.570 0.024 0.000 2.118 194 I HA -0.290 3.878 4.170 -0.003 0.000 0.241 194 I C 2.139 178.195 176.117 -0.102 0.000 1.070 194 I CA 1.347 62.655 61.300 0.014 0.000 1.327 194 I CB 0.050 38.059 38.000 0.015 0.000 1.034 194 I HN 0.374 nan 8.210 nan 0.000 0.405 195 V N 0.346 120.189 119.914 -0.119 0.000 2.287 195 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 195 V C 2.492 178.391 176.094 -0.326 0.000 1.053 195 V CA 2.557 64.694 62.300 -0.271 0.000 1.027 195 V CB -1.164 30.434 31.823 -0.374 0.000 0.646 195 V HN 0.496 nan 8.190 nan 0.000 0.447 196 T N 0.544 114.945 114.554 -0.256 0.000 2.635 196 T HA -0.197 4.152 4.350 -0.003 0.000 0.267 196 T C 1.947 176.245 174.700 -0.669 0.000 1.040 196 T CA 1.822 63.653 62.100 -0.449 0.000 1.156 196 T CB -0.873 67.754 68.868 -0.401 0.000 0.863 196 T HN 0.641 nan 8.240 nan 0.000 0.430 197 G N 1.119 109.689 108.800 -0.384 0.000 2.476 197 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.218 197 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.218 197 G C 1.719 176.681 174.900 0.102 0.000 1.164 197 G CA 1.173 46.209 45.100 -0.107 0.000 0.768 197 G HN 0.460 nan 8.290 nan 0.000 0.560 198 V N 1.168 121.072 119.914 -0.016 0.000 2.287 198 V HA -0.194 3.924 4.120 -0.003 0.000 0.248 198 V C 2.781 178.874 176.094 -0.001 0.000 1.053 198 V CA 1.743 64.002 62.300 -0.068 0.000 1.027 198 V CB -0.533 31.060 31.823 -0.384 0.000 0.646 198 V HN 0.395 nan 8.190 nan 0.000 0.447 199 I N -0.725 119.791 120.570 -0.090 0.000 2.194 199 I HA -0.282 3.887 4.170 -0.003 0.000 0.246 199 I C 2.387 178.661 176.117 0.262 0.000 1.093 199 I CA 1.745 63.050 61.300 0.008 0.000 1.355 199 I CB -0.439 37.519 38.000 -0.070 0.000 1.046 199 I HN 0.203 nan 8.210 nan 0.000 0.413 200 F N 0.170 120.201 119.950 0.135 0.000 2.171 200 F HA -0.157 4.368 4.527 -0.003 0.000 0.300 200 F C 2.458 178.391 175.800 0.220 0.000 1.090 200 F CA 0.963 59.119 58.000 0.259 0.000 1.293 200 F CB -1.414 37.665 39.000 0.132 0.000 1.013 200 F HN -0.093 nan 8.300 nan 0.000 0.486 201 V N -0.707 119.418 119.914 0.352 0.000 2.307 201 V HA -0.230 3.888 4.120 -0.003 0.000 0.245 201 V C 2.458 178.648 176.094 0.160 0.000 1.045 201 V CA 1.245 63.690 62.300 0.242 0.000 1.024 201 V CB -0.884 31.088 31.823 0.248 0.000 0.651 201 V HN 0.113 nan 8.190 nan 0.000 0.449 202 V N 0.656 120.647 119.914 0.130 0.000 2.332 202 V HA -0.312 3.807 4.120 -0.003 0.000 0.248 202 V C 2.773 178.886 176.094 0.031 0.000 1.055 202 V CA 2.135 64.474 62.300 0.064 0.000 1.038 202 V CB -1.330 30.513 31.823 0.034 0.000 0.651 202 V HN 0.560 nan 8.190 nan 0.000 0.450 203 A N 0.027 122.873 122.820 0.043 0.000 1.892 203 A HA -0.230 4.089 4.320 -0.003 0.000 0.218 203 A C 2.180 179.647 177.584 -0.195 0.000 1.188 203 A CA 2.318 54.285 52.037 -0.118 0.000 0.631 203 A CB -0.589 18.284 19.000 -0.211 0.000 0.822 203 A HN 0.545 nan 8.150 nan 0.000 0.447 204 I N -1.020 119.512 120.570 -0.064 0.000 2.202 204 I HA -0.197 3.971 4.170 -0.003 0.000 0.242 204 I C 2.385 178.489 176.117 -0.020 0.000 1.091 204 I CA 1.072 62.350 61.300 -0.038 0.000 1.368 204 I CB -0.363 37.684 38.000 0.078 0.000 1.058 204 I HN 0.384 nan 8.210 nan 0.000 0.410 205 L N 0.798 122.029 121.223 0.014 0.000 2.043 205 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 205 L C 2.429 179.293 176.870 -0.011 0.000 1.075 205 L CA 1.767 56.617 54.840 0.017 0.000 0.752 205 L CB -0.665 41.413 42.059 0.031 0.000 0.891 205 L HN -0.001 nan 8.230 nan 0.000 0.432 206 V N 0.195 120.088 119.914 -0.035 0.000 2.324 206 V HA -0.345 3.773 4.120 -0.003 0.000 0.250 206 V C 2.484 178.546 176.094 -0.053 0.000 1.060 206 V CA 2.183 64.453 62.300 -0.049 0.000 1.042 206 V CB -0.818 30.960 31.823 -0.073 0.000 0.650 206 V HN 0.642 nan 8.190 nan 0.000 0.450 207 N N -0.661 117.998 118.700 -0.068 0.000 2.333 207 N HA -0.042 4.697 4.740 -0.003 0.000 0.178 207 N C 0.507 175.999 175.510 -0.031 0.000 1.018 207 N CA 1.074 54.088 53.050 -0.060 0.000 0.882 207 N CB 0.391 38.825 38.487 -0.087 0.000 0.984 207 N HN 0.464 nan 8.380 nan 0.000 0.434 208 S N -0.793 114.899 115.700 -0.013 0.000 2.590 208 S HA 0.258 4.726 4.470 -0.003 0.000 0.286 208 S C 0.197 174.819 174.600 0.035 0.000 1.147 208 S CA -0.825 57.382 58.200 0.011 0.000 0.963 208 S CB 0.881 64.089 63.200 0.013 0.000 1.124 208 S HN 0.239 nan 8.310 nan 0.000 0.458 209 R N 3.547 124.071 120.500 0.040 0.000 2.075 209 R HA 0.038 4.377 4.340 -0.003 0.000 0.232 209 R C 1.555 177.908 176.300 0.089 0.000 1.126 209 R CA 1.785 57.916 56.100 0.052 0.000 0.963 209 R CB -0.442 29.881 30.300 0.038 0.000 0.858 209 R HN 0.860 nan 8.270 nan 0.000 0.435 210 I N 0.536 121.172 120.570 0.110 0.000 2.127 210 I HA -0.279 3.889 4.170 -0.003 0.000 0.241 210 I C 2.364 178.654 176.117 0.288 0.000 1.075 210 I CA 1.485 62.906 61.300 0.203 0.000 1.334 210 I CB -0.366 37.754 38.000 0.200 0.000 1.040 210 I HN 0.131 nan 8.210 nan 0.000 0.405 211 S N 0.621 116.428 115.700 0.177 0.000 2.383 211 S HA -0.185 4.283 4.470 -0.003 0.000 0.229 211 S C 2.207 176.917 174.600 0.182 0.000 1.030 211 S CA 1.367 59.668 58.200 0.168 0.000 1.002 211 S CB -0.386 62.863 63.200 0.081 0.000 0.829 211 S HN 0.560 nan 8.310 nan 0.000 0.467 212 A N 0.732 123.633 122.820 0.135 0.000 1.930 212 A HA 0.027 4.346 4.320 -0.003 0.000 0.217 212 A C 2.097 179.752 177.584 0.117 0.000 1.175 212 A CA 1.030 53.138 52.037 0.118 0.000 0.627 212 A CB -0.522 18.532 19.000 0.090 0.000 0.815 212 A HN 0.419 nan 8.150 nan 0.000 0.443 213 L N -2.040 119.254 121.223 0.119 0.000 2.072 213 L HA 0.000 4.339 4.340 -0.003 0.000 0.205 213 L C 2.195 179.082 176.870 0.029 0.000 1.079 213 L CA 1.468 56.336 54.840 0.047 0.000 0.752 213 L CB -0.370 41.686 42.059 -0.004 0.000 0.906 213 L HN 0.404 nan 8.230 nan 0.000 0.436 214 F N -0.872 119.118 119.950 0.067 0.000 2.293 214 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 214 F C 2.361 178.186 175.800 0.041 0.000 1.086 214 F CA 1.018 59.062 58.000 0.075 0.000 1.375 214 F CB -0.592 38.459 39.000 0.085 0.000 1.045 214 F HN 0.132 nan 8.300 nan 0.000 0.516 215 A N -0.334 122.609 122.820 0.204 0.000 1.873 215 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 215 A C 2.340 179.954 177.584 0.049 0.000 1.186 215 A CA 1.707 53.810 52.037 0.112 0.000 0.616 215 A CB -1.136 17.927 19.000 0.106 0.000 0.823 215 A HN 0.133 nan 8.150 nan 0.000 0.442 216 V N 0.475 120.404 119.914 0.024 0.000 2.255 216 V HA -0.303 3.816 4.120 -0.003 0.000 0.247 216 V C 2.454 178.519 176.094 -0.049 0.000 1.051 216 V CA 2.210 64.480 62.300 -0.049 0.000 1.018 216 V CB -0.772 31.020 31.823 -0.052 0.000 0.641 216 V HN 0.581 nan 8.190 nan 0.000 0.445 217 I N 0.642 121.190 120.570 -0.036 0.000 2.208 217 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 217 I C 2.619 178.732 176.117 -0.007 0.000 1.097 217 I CA 1.815 63.093 61.300 -0.037 0.000 1.363 217 I CB -1.068 36.880 38.000 -0.088 0.000 1.051 217 I HN 0.433 nan 8.210 nan 0.000 0.413 218 G N -0.295 108.521 108.800 0.028 0.000 2.459 218 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.217 218 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.217 218 G C 1.770 176.672 174.900 0.003 0.000 1.183 218 G CA 1.147 46.262 45.100 0.025 0.000 0.776 218 G HN 0.377 nan 8.290 nan 0.000 0.552 219 S N 0.013 115.711 115.700 -0.003 0.000 2.353 219 S HA -0.067 4.402 4.470 -0.003 0.000 0.222 219 S C 2.470 177.073 174.600 0.005 0.000 1.035 219 S CA 1.300 59.498 58.200 -0.004 0.000 1.025 219 S CB -0.342 62.835 63.200 -0.038 0.000 0.902 219 S HN 0.328 nan 8.310 nan 0.000 0.440 220 L N 0.925 122.144 121.223 -0.006 0.000 2.042 220 L HA -0.098 4.240 4.340 -0.003 0.000 0.210 220 L C 2.459 179.350 176.870 0.036 0.000 1.076 220 L CA 1.226 56.082 54.840 0.027 0.000 0.749 220 L CB -0.879 41.186 42.059 0.009 0.000 0.893 220 L HN 0.264 nan 8.230 nan 0.000 0.432 221 V N 0.301 120.222 119.914 0.012 0.000 2.358 221 V HA -0.179 3.940 4.120 -0.003 0.000 0.246 221 V C 2.663 178.762 176.094 0.009 0.000 1.047 221 V CA 1.963 64.264 62.300 0.002 0.000 1.035 221 V CB -1.168 30.640 31.823 -0.025 0.000 0.658 221 V HN 0.559 nan 8.190 nan 0.000 0.452 222 G N -0.569 108.241 108.800 0.016 0.000 2.422 222 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 222 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 222 G C 1.646 176.582 174.900 0.061 0.000 1.146 222 G CA 1.064 46.187 45.100 0.038 0.000 0.769 222 G HN 0.454 nan 8.290 nan 0.000 0.547 223 L N -0.194 121.063 121.223 0.057 0.000 1.976 223 L HA -0.072 4.267 4.340 -0.003 0.000 0.209 223 L C 2.779 179.654 176.870 0.008 0.000 1.071 223 L CA 1.495 56.360 54.840 0.042 0.000 0.746 223 L CB -0.352 41.737 42.059 0.050 0.000 0.890 223 L HN 0.251 nan 8.230 nan 0.000 0.432 224 C N -0.737 118.594 119.300 0.052 0.000 2.464 224 C HA -0.090 4.368 4.460 -0.003 0.000 0.278 224 C C 2.705 177.701 174.990 0.010 0.000 1.375 224 C CA 1.175 60.231 59.018 0.063 0.000 1.761 224 C CB -0.792 27.026 27.740 0.130 0.000 1.944 224 C HN 0.618 nan 8.230 nan 0.000 0.509 225 T N 1.212 115.761 114.554 -0.007 0.000 2.665 225 T HA -0.216 4.132 4.350 -0.003 0.000 0.268 225 T C 2.099 176.748 174.700 -0.084 0.000 1.035 225 T CA 1.907 63.989 62.100 -0.031 0.000 1.151 225 T CB -0.462 68.391 68.868 -0.025 0.000 0.862 225 T HN 0.647 nan 8.240 nan 0.000 0.438 226 A N 1.050 123.770 122.820 -0.166 0.000 1.908 226 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 226 A C 2.328 179.780 177.584 -0.221 0.000 1.181 226 A CA 1.382 53.198 52.037 -0.368 0.000 0.627 226 A CB -0.853 17.749 19.000 -0.665 0.000 0.818 226 A HN 0.500 nan 8.150 nan 0.000 0.445 227 L N -0.858 120.289 121.223 -0.126 0.000 2.027 227 L HA -0.132 4.206 4.340 -0.003 0.000 0.206 227 L C 2.480 179.357 176.870 0.012 0.000 1.074 227 L CA 1.134 55.928 54.840 -0.076 0.000 0.745 227 L CB -0.535 41.486 42.059 -0.064 0.000 0.898 227 L HN 0.339 nan 8.230 nan 0.000 0.433 228 I N -0.391 120.200 120.570 0.034 0.000 2.194 228 I HA -0.323 3.845 4.170 -0.003 0.000 0.246 228 I C 2.190 178.391 176.117 0.140 0.000 1.093 228 I CA 1.308 62.661 61.300 0.088 0.000 1.355 228 I CB -0.137 37.885 38.000 0.038 0.000 1.046 228 I HN 0.316 nan 8.210 nan 0.000 0.413 229 M N -0.453 119.175 119.600 0.046 0.000 2.659 229 M HA -0.015 4.464 4.480 -0.003 0.000 0.243 229 M C 0.090 176.446 176.300 0.094 0.000 1.111 229 M CA 0.693 55.997 55.300 0.007 0.000 1.070 229 M CB -1.483 31.076 32.600 -0.069 0.000 1.525 229 M HN 0.243 nan 8.290 nan 0.000 0.517 230 H N -1.033 117.986 119.070 -0.084 0.000 2.819 230 H HA -0.107 4.447 4.556 -0.003 0.000 0.315 230 H C 0.577 175.859 175.328 -0.077 0.000 1.242 230 H CA 0.377 56.386 56.048 -0.065 0.000 1.157 230 H CB -2.128 27.611 29.762 -0.038 0.000 1.451 230 H HN 0.336 nan 8.280 nan 0.000 0.430 231 S N 0.954 116.627 115.700 -0.045 0.000 2.576 231 S HA 0.358 4.826 4.470 -0.003 0.000 0.276 231 S C -1.942 172.639 174.600 -0.032 0.000 1.339 231 S CA -1.120 57.032 58.200 -0.080 0.000 1.039 231 S CB 0.819 63.852 63.200 -0.279 0.000 0.902 231 S HN 0.153 nan 8.310 nan 0.000 0.516 232 P HA 0.071 nan 4.420 nan 0.000 0.266 232 P C 0.788 178.096 177.300 0.012 0.000 1.193 232 P CA -0.090 63.022 63.100 0.020 0.000 0.770 232 P CB 0.374 32.107 31.700 0.054 0.000 0.836 233 E N 1.499 121.693 120.200 -0.010 0.000 2.153 233 E HA -0.151 4.198 4.350 -0.003 0.000 0.194 233 E C 1.171 177.778 176.600 0.012 0.000 0.988 233 E CA 1.748 58.131 56.400 -0.028 0.000 0.811 233 E CB -0.304 29.368 29.700 -0.047 0.000 0.746 233 E HN 0.377 nan 8.360 nan 0.000 0.466 234 T N 1.193 115.772 114.554 0.041 0.000 2.652 234 T HA -0.102 4.246 4.350 -0.003 0.000 0.267 234 T C -0.977 173.784 174.700 0.101 0.000 1.039 234 T CA 1.893 64.030 62.100 0.061 0.000 1.153 234 T CB -1.114 67.791 68.868 0.062 0.000 0.863 234 T HN 0.243 nan 8.240 nan 0.000 0.428 235 P HA -0.020 nan 4.420 nan 0.000 0.216 235 P C 1.583 179.038 177.300 0.258 0.000 1.150 235 P CA 0.587 63.822 63.100 0.224 0.000 0.837 235 P CB -0.183 31.735 31.700 0.362 0.000 0.786 236 V N -0.213 119.832 119.914 0.219 0.000 2.323 236 V HA -0.178 3.941 4.120 -0.003 0.000 0.244 236 V C 2.641 178.774 176.094 0.065 0.000 1.041 236 V CA 1.628 64.020 62.300 0.154 0.000 1.025 236 V CB -0.955 30.876 31.823 0.014 0.000 0.656 236 V HN 0.035 nan 8.190 nan 0.000 0.451 237 R N -0.149 120.363 120.500 0.020 0.000 2.127 237 R HA -0.124 4.214 4.340 -0.003 0.000 0.238 237 R C 1.942 178.276 176.300 0.058 0.000 1.134 237 R CA 1.439 57.546 56.100 0.012 0.000 0.975 237 R CB -0.211 30.090 30.300 0.002 0.000 0.865 237 R HN 0.452 nan 8.270 nan 0.000 0.447 238 L N -0.432 120.843 121.223 0.086 0.000 2.591 238 L HA 0.164 4.502 4.340 -0.003 0.000 0.228 238 L C 1.170 178.107 176.870 0.112 0.000 1.133 238 L CA 0.533 55.431 54.840 0.096 0.000 0.880 238 L CB 0.355 42.477 42.059 0.104 0.000 1.033 238 L HN 0.571 nan 8.230 nan 0.000 0.450 239 G N -0.167 108.712 108.800 0.132 0.000 2.159 239 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.256 239 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.256 239 G C 0.882 175.945 174.900 0.272 0.000 0.977 239 G CA 0.373 45.571 45.100 0.163 0.000 0.652 239 G HN 0.322 nan 8.290 nan 0.000 0.531 240 L N -1.614 119.754 121.223 0.241 0.000 2.265 240 L HA 0.003 4.341 4.340 -0.003 0.000 0.215 240 L C 2.132 178.999 176.870 -0.005 0.000 1.117 240 L CA 1.250 56.239 54.840 0.249 0.000 0.782 240 L CB -0.256 41.862 42.059 0.098 0.000 0.914 240 L HN 0.379 nan 8.230 nan 0.000 0.441 241 Y N -0.948 119.429 120.300 0.128 0.000 2.485 241 Y HA 0.194 4.742 4.550 -0.003 0.000 0.260 241 Y C 1.996 177.878 175.900 -0.031 0.000 1.173 241 Y CA 0.152 58.259 58.100 0.012 0.000 1.252 241 Y CB 0.315 38.786 38.460 0.019 0.000 1.123 241 Y HN -0.017 nan 8.280 nan 0.000 0.524 242 G N -0.227 108.652 108.800 0.132 0.000 2.556 242 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.209 242 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.209 242 G C 1.421 176.324 174.900 0.005 0.000 1.159 242 G CA 0.529 45.676 45.100 0.079 0.000 0.828 242 G HN 0.426 nan 8.290 nan 0.000 0.553 243 F N 1.573 121.503 119.950 -0.033 0.000 2.234 243 F HA 0.114 4.640 4.527 -0.003 0.000 0.299 243 F C 2.023 177.755 175.800 -0.113 0.000 1.087 243 F CA 0.989 58.932 58.000 -0.096 0.000 1.340 243 F CB -0.641 38.275 39.000 -0.140 0.000 1.031 243 F HN -0.033 nan 8.300 nan 0.000 0.500 244 N N 0.629 118.854 118.700 -0.790 0.000 2.244 244 N HA -0.133 4.605 4.740 -0.003 0.000 0.183 244 N C 1.808 177.208 175.510 -0.184 0.000 1.016 244 N CA 1.473 54.285 53.050 -0.397 0.000 0.866 244 N CB -0.294 37.986 38.487 -0.345 0.000 0.980 244 N HN 0.359 nan 8.380 nan 0.000 0.430 245 S N 0.218 115.826 115.700 -0.154 0.000 2.470 245 S HA 0.043 4.511 4.470 -0.003 0.000 0.225 245 S C 2.196 176.758 174.600 -0.062 0.000 1.006 245 S CA 0.022 58.177 58.200 -0.075 0.000 0.934 245 S CB 0.208 63.382 63.200 -0.043 0.000 0.778 245 S HN 0.053 nan 8.310 nan 0.000 0.517 246 V N 2.204 122.073 119.914 -0.075 0.000 2.261 246 V HA -0.150 3.969 4.120 -0.003 0.000 0.246 246 V C 2.148 178.176 176.094 -0.110 0.000 1.047 246 V CA 1.585 63.855 62.300 -0.050 0.000 1.015 246 V CB -0.591 31.216 31.823 -0.028 0.000 0.642 246 V HN 0.428 nan 8.190 nan 0.000 0.446 247 L N -0.866 120.181 121.223 -0.293 0.000 2.046 247 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 247 L C 2.679 179.335 176.870 -0.356 0.000 1.077 247 L CA 1.657 56.153 54.840 -0.573 0.000 0.747 247 L CB -0.793 40.378 42.059 -1.481 0.000 0.896 247 L HN 0.405 nan 8.230 nan 0.000 0.432 248 C N 0.030 119.248 119.300 -0.138 0.000 2.388 248 C HA -0.174 4.284 4.460 -0.003 0.000 0.277 248 C C 2.945 177.962 174.990 0.045 0.000 1.210 248 C CA 0.907 59.985 59.018 0.100 0.000 1.743 248 C CB -1.758 26.000 27.740 0.031 0.000 2.047 248 C HN 0.721 nan 8.230 nan 0.000 0.458 249 G N 0.594 109.423 108.800 0.049 0.000 2.529 249 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.219 249 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.219 249 G C 1.428 176.392 174.900 0.107 0.000 1.177 249 G CA 1.376 46.580 45.100 0.172 0.000 0.773 249 G HN 0.581 nan 8.290 nan 0.000 0.573 250 I N 1.258 121.883 120.570 0.091 0.000 2.142 250 I HA -0.175 3.994 4.170 -0.003 0.000 0.240 250 I C 3.320 179.424 176.117 -0.022 0.000 1.078 250 I CA 1.157 62.503 61.300 0.077 0.000 1.343 250 I CB -0.323 37.785 38.000 0.179 0.000 1.046 250 I HN 0.264 nan 8.210 nan 0.000 0.405 251 A N 0.515 123.347 122.820 0.021 0.000 1.898 251 A HA -0.156 4.163 4.320 -0.003 0.000 0.216 251 A C 2.323 179.981 177.584 0.122 0.000 1.181 251 A CA 1.377 53.405 52.037 -0.014 0.000 0.620 251 A CB -0.338 18.703 19.000 0.068 0.000 0.819 251 A HN 0.289 nan 8.150 nan 0.000 0.442 252 M N -0.423 119.230 119.600 0.089 0.000 2.236 252 M HA 0.012 4.491 4.480 -0.003 0.000 0.266 252 M C 1.724 177.982 176.300 -0.069 0.000 1.070 252 M CA 1.038 56.426 55.300 0.148 0.000 1.137 252 M CB -1.503 31.104 32.600 0.011 0.000 1.378 252 M HN 0.415 nan 8.290 nan 0.000 0.426 253 G N 0.327 108.822 108.800 -0.508 0.000 3.180 253 G HA2 0.340 4.298 3.960 -0.003 0.000 0.252 253 G HA3 0.340 4.298 3.960 -0.003 0.000 0.252 253 G C 1.042 175.434 174.900 -0.846 0.000 0.871 253 G CA 0.444 44.662 45.100 -1.471 0.000 1.979 253 G HN 0.722 nan 8.290 nan 0.000 0.624 254 G N -0.049 108.566 108.800 -0.308 0.000 2.175 254 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.244 254 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.244 254 G C 1.201 175.970 174.900 -0.218 0.000 0.982 254 G CA 0.351 45.358 45.100 -0.154 0.000 0.641 254 G HN 0.509 nan 8.290 nan 0.000 0.527 255 I N -0.843 119.531 120.570 -0.327 0.000 2.296 255 I HA 0.166 4.334 4.170 -0.003 0.000 0.242 255 I C 2.094 177.785 176.117 -0.711 0.000 1.087 255 I CA 1.119 62.082 61.300 -0.561 0.000 1.393 255 I CB -0.263 37.270 38.000 -0.778 0.000 1.093 255 I HN 0.110 nan 8.210 nan 0.000 0.421 256 F N -0.190 119.596 119.950 -0.273 0.000 2.746 256 F HA 0.259 4.784 4.527 -0.003 0.000 0.297 256 F C 0.245 175.519 175.800 -0.877 0.000 1.113 256 F CA -0.081 57.612 58.000 -0.512 0.000 1.367 256 F CB 0.052 38.761 39.000 -0.484 0.000 1.111 256 F HN -0.198 nan 8.300 nan 0.000 0.590 257 F N -2.105 117.806 119.950 -0.064 0.000 2.563 257 F HA 0.432 4.958 4.527 -0.003 0.000 0.316 257 F C -0.625 175.076 175.800 -0.165 0.000 1.076 257 F CA -1.821 56.123 58.000 -0.094 0.000 0.921 257 F CB 0.658 39.707 39.000 0.082 0.000 1.209 257 F HN -0.346 nan 8.300 nan 0.000 0.462 258 Y N 2.708 123.122 120.300 0.190 0.000 2.605 258 Y HA 0.175 4.724 4.550 -0.003 0.000 0.336 258 Y C 0.269 176.255 175.900 0.143 0.000 1.111 258 Y CA -0.287 57.882 58.100 0.116 0.000 1.422 258 Y CB 0.024 38.537 38.460 0.089 0.000 1.193 258 Y HN 0.343 nan 8.280 nan 0.000 0.526 259 L N 6.243 127.619 121.223 0.254 0.000 2.562 259 L HA 0.041 4.380 4.340 -0.003 0.000 0.271 259 L C -0.252 176.748 176.870 0.216 0.000 1.167 259 L CA 0.441 55.420 54.840 0.231 0.000 0.917 259 L CB -0.855 41.329 42.059 0.209 0.000 1.187 259 L HN 0.925 nan 8.230 nan 0.000 0.482 260 N N 2.689 121.523 118.700 0.223 0.000 3.344 260 N HA 0.230 4.969 4.740 -0.003 0.000 0.296 260 N C 0.355 175.984 175.510 0.198 0.000 1.571 260 N CA -0.715 52.436 53.050 0.168 0.000 0.844 260 N CB 0.032 38.598 38.487 0.132 0.000 1.718 260 N HN 0.227 nan 8.380 nan 0.000 0.589 261 I N 0.024 120.681 120.570 0.144 0.000 2.361 261 I HA -0.026 4.143 4.170 -0.003 0.000 0.251 261 I C 1.865 178.107 176.117 0.209 0.000 1.133 261 I CA 1.454 62.854 61.300 0.167 0.000 1.413 261 I CB -0.263 37.794 38.000 0.095 0.000 1.073 261 I HN 0.548 nan 8.210 nan 0.000 0.424 262 R N -0.534 120.056 120.500 0.150 0.000 2.057 262 R HA -0.049 4.289 4.340 -0.003 0.000 0.224 262 R C 2.246 178.620 176.300 0.124 0.000 1.136 262 R CA 1.787 57.950 56.100 0.105 0.000 0.968 262 R CB -0.924 29.402 30.300 0.043 0.000 0.863 262 R HN 0.503 nan 8.270 nan 0.000 0.433 263 T N -0.304 114.337 114.554 0.145 0.000 2.759 263 T HA -0.204 4.144 4.350 -0.003 0.000 0.269 263 T C 1.680 176.537 174.700 0.262 0.000 1.042 263 T CA 1.180 63.379 62.100 0.165 0.000 1.140 263 T CB -0.465 68.531 68.868 0.214 0.000 0.864 263 T HN 0.160 nan 8.240 nan 0.000 0.455 264 F N 2.290 122.348 119.950 0.179 0.000 2.102 264 F HA 0.089 4.615 4.527 -0.002 0.000 0.298 264 F C 1.994 177.898 175.800 0.173 0.000 1.105 264 F CA 0.929 59.065 58.000 0.227 0.000 1.239 264 F CB -0.516 38.604 39.000 0.200 0.000 0.991 264 F HN 0.068 nan 8.300 nan 0.000 0.474 265 L N -1.144 120.122 121.223 0.072 0.000 2.083 265 L HA -0.268 4.071 4.340 -0.003 0.000 0.209 265 L C 2.393 179.264 176.870 0.001 0.000 1.083 265 L CA 1.724 56.541 54.840 -0.039 0.000 0.752 265 L CB -1.114 40.990 42.059 0.075 0.000 0.899 265 L HN 0.226 nan 8.230 nan 0.000 0.433 266 Y N 0.436 120.694 120.300 -0.070 0.000 2.165 266 Y HA -0.360 4.189 4.550 -0.003 0.000 0.286 266 Y C 2.563 178.392 175.900 -0.118 0.000 1.155 266 Y CA 1.327 59.404 58.100 -0.039 0.000 1.164 266 Y CB 0.005 38.398 38.460 -0.112 0.000 0.978 266 Y HN 0.171 nan 8.280 nan 0.000 0.513 267 A N -0.660 122.098 122.820 -0.103 0.000 1.968 267 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 267 A C 1.996 179.414 177.584 -0.276 0.000 1.169 267 A CA 1.343 53.258 52.037 -0.202 0.000 0.638 267 A CB -0.875 18.124 19.000 -0.001 0.000 0.812 267 A HN 0.486 nan 8.150 nan 0.000 0.446 268 L N 0.101 121.129 121.223 -0.325 0.000 2.017 268 L HA -0.027 4.312 4.340 -0.003 0.000 0.208 268 L C 2.557 179.292 176.870 -0.224 0.000 1.073 268 L CA 2.058 56.713 54.840 -0.308 0.000 0.745 268 L CB -1.142 40.696 42.059 -0.369 0.000 0.894 268 L HN 0.349 nan 8.230 nan 0.000 0.432 269 G N -1.508 107.180 108.800 -0.186 0.000 2.505 269 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.220 269 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.220 269 G C 1.855 176.577 174.900 -0.297 0.000 1.145 269 G CA 1.157 46.192 45.100 -0.108 0.000 0.761 269 G HN 0.550 nan 8.290 nan 0.000 0.571 270 C N 0.201 119.076 119.300 -0.708 0.000 2.500 270 C HA 0.205 4.664 4.460 -0.003 0.000 0.279 270 C C 3.013 177.751 174.990 -0.422 0.000 1.288 270 C CA 1.182 59.601 59.018 -0.998 0.000 1.710 270 C CB -0.884 26.052 27.740 -1.341 0.000 2.052 270 C HN 0.489 nan 8.230 nan 0.000 0.488 271 M N 0.225 119.656 119.600 -0.282 0.000 2.108 271 M HA -0.145 4.333 4.480 -0.003 0.000 0.261 271 M C 2.062 178.300 176.300 -0.103 0.000 1.066 271 M CA 1.753 56.967 55.300 -0.143 0.000 1.107 271 M CB -0.565 31.975 32.600 -0.100 0.000 1.356 271 M HN 0.299 nan 8.290 nan 0.000 0.406 272 V N 0.750 120.599 119.914 -0.107 0.000 2.295 272 V HA -0.248 3.871 4.120 -0.003 0.000 0.246 272 V C 2.249 178.322 176.094 -0.036 0.000 1.049 272 V CA 1.702 63.967 62.300 -0.058 0.000 1.024 272 V CB -0.586 31.207 31.823 -0.050 0.000 0.648 272 V HN 0.456 nan 8.190 nan 0.000 0.447 273 L N 0.288 121.483 121.223 -0.047 0.000 2.217 273 L HA -0.002 4.336 4.340 -0.003 0.000 0.211 273 L C 2.570 179.442 176.870 0.003 0.000 1.107 273 L CA 1.302 56.140 54.840 -0.003 0.000 0.783 273 L CB -0.965 41.120 42.059 0.043 0.000 0.919 273 L HN 0.453 nan 8.230 nan 0.000 0.442 274 G N -0.230 108.551 108.800 -0.032 0.000 2.418 274 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.217 274 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.217 274 G C 1.778 176.695 174.900 0.027 0.000 1.158 274 G CA 0.819 45.917 45.100 -0.003 0.000 0.771 274 G HN 0.451 nan 8.290 nan 0.000 0.545 275 A N 0.835 123.675 122.820 0.034 0.000 1.855 275 A HA 0.053 4.372 4.320 -0.003 0.000 0.215 275 A C 2.394 180.073 177.584 0.158 0.000 1.191 275 A CA 1.347 53.454 52.037 0.117 0.000 0.613 275 A CB -0.439 18.614 19.000 0.090 0.000 0.829 275 A HN 0.333 nan 8.150 nan 0.000 0.442 276 I N 0.064 120.680 120.570 0.077 0.000 2.151 276 I HA -0.330 3.839 4.170 -0.003 0.000 0.243 276 I C 2.893 179.054 176.117 0.072 0.000 1.080 276 I CA 1.282 62.619 61.300 0.062 0.000 1.339 276 I CB -0.234 37.777 38.000 0.019 0.000 1.039 276 I HN 0.351 nan 8.210 nan 0.000 0.409 277 A N -0.234 122.628 122.820 0.071 0.000 2.019 277 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 277 A C 2.336 180.030 177.584 0.183 0.000 1.164 277 A CA 2.248 54.335 52.037 0.083 0.000 0.644 277 A CB -1.008 18.091 19.000 0.165 0.000 0.805 277 A HN 0.421 nan 8.150 nan 0.000 0.449 278 T N -0.225 114.435 114.554 0.178 0.000 2.708 278 T HA -0.060 4.289 4.350 -0.003 0.000 0.266 278 T C 2.014 176.822 174.700 0.179 0.000 1.037 278 T CA 1.496 63.688 62.100 0.153 0.000 1.146 278 T CB -0.637 68.225 68.868 -0.009 0.000 0.865 278 T HN 0.589 nan 8.240 nan 0.000 0.435 279 G N 1.207 110.166 108.800 0.265 0.000 2.446 279 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.217 279 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.217 279 G C 1.843 176.805 174.900 0.104 0.000 1.168 279 G CA 1.031 46.271 45.100 0.234 0.000 0.771 279 G HN 0.583 nan 8.290 nan 0.000 0.551 280 A N 0.404 123.230 122.820 0.009 0.000 1.865 280 A HA 0.092 4.411 4.320 -0.003 0.000 0.217 280 A C 2.167 179.641 177.584 -0.184 0.000 1.191 280 A CA 1.620 53.556 52.037 -0.168 0.000 0.623 280 A CB -0.561 18.221 19.000 -0.364 0.000 0.826 280 A HN 0.299 nan 8.150 nan 0.000 0.444 281 F N -0.236 119.805 119.950 0.152 0.000 2.367 281 F HA 0.003 4.528 4.527 -0.003 0.000 0.298 281 F C 2.814 178.693 175.800 0.132 0.000 1.094 281 F CA 0.880 58.989 58.000 0.181 0.000 1.409 281 F CB -0.531 38.659 39.000 0.317 0.000 1.064 281 F HN 0.248 nan 8.300 nan 0.000 0.528 282 S N 0.096 115.959 115.700 0.272 0.000 2.353 282 S HA -0.160 4.309 4.470 -0.003 0.000 0.222 282 S C 2.302 176.974 174.600 0.121 0.000 1.035 282 S CA 1.660 59.974 58.200 0.189 0.000 1.025 282 S CB -0.592 62.703 63.200 0.159 0.000 0.902 282 S HN 0.093 nan 8.310 nan 0.000 0.440 283 V N 2.001 121.969 119.914 0.089 0.000 2.295 283 V HA -0.140 3.979 4.120 -0.003 0.000 0.246 283 V C 2.470 178.581 176.094 0.027 0.000 1.049 283 V CA 1.921 64.249 62.300 0.046 0.000 1.024 283 V CB -0.775 31.062 31.823 0.024 0.000 0.648 283 V HN 0.547 nan 8.190 nan 0.000 0.447 284 L N -0.508 120.738 121.223 0.038 0.000 2.129 284 L HA -0.150 4.189 4.340 -0.003 0.000 0.212 284 L C 1.852 178.714 176.870 -0.013 0.000 1.087 284 L CA 1.995 56.854 54.840 0.032 0.000 0.757 284 L CB -0.356 41.767 42.059 0.106 0.000 0.896 284 L HN 0.265 nan 8.230 nan 0.000 0.434 285 L N -1.192 120.025 121.223 -0.010 0.000 2.667 285 L HA 0.118 4.456 4.340 -0.003 0.000 0.232 285 L C 2.077 178.880 176.870 -0.111 0.000 1.138 285 L CA 0.565 55.329 54.840 -0.126 0.000 0.921 285 L CB -0.288 41.675 42.059 -0.159 0.000 1.180 285 L HN 0.348 nan 8.230 nan 0.000 0.487 286 S N -0.594 115.077 115.700 -0.049 0.000 2.414 286 S HA 0.037 4.505 4.470 -0.003 0.000 0.227 286 S C -0.640 173.923 174.600 -0.062 0.000 1.022 286 S CA 0.207 58.388 58.200 -0.031 0.000 0.958 286 S CB -1.171 62.033 63.200 0.007 0.000 0.797 286 S HN 0.160 nan 8.310 nan 0.000 0.493 287 P HA -0.048 nan 4.420 nan 0.000 0.218 287 P C 1.387 178.597 177.300 -0.150 0.000 1.146 287 P CA 1.083 64.120 63.100 -0.104 0.000 0.813 287 P CB -0.267 31.370 31.700 -0.105 0.000 0.778 288 I N -6.946 113.514 120.570 -0.183 0.000 4.018 288 I HA 0.484 4.652 4.170 -0.003 0.000 0.337 288 I C 0.944 177.015 176.117 -0.077 0.000 1.327 288 I CA 0.265 61.441 61.300 -0.207 0.000 1.100 288 I CB -0.343 37.465 38.000 -0.320 0.000 1.025 288 I HN 0.003 nan 8.210 nan 0.000 0.396 289 G N 2.052 110.817 108.800 -0.058 0.000 2.160 289 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.244 289 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.244 289 G C -0.039 174.883 174.900 0.037 0.000 1.022 289 G CA 0.265 45.387 45.100 0.036 0.000 0.741 289 G HN 0.329 nan 8.290 nan 0.000 0.508 290 M N 0.555 120.117 119.600 -0.063 0.000 2.508 290 M HA 0.429 4.908 4.480 -0.003 0.000 0.327 290 M C -2.283 174.002 176.300 -0.026 0.000 1.160 290 M CA -2.423 52.829 55.300 -0.079 0.000 0.980 290 M CB 1.442 33.898 32.600 -0.240 0.000 1.693 290 M HN 0.013 nan 8.290 nan 0.000 0.452 291 P HA 0.230 nan 4.420 nan 0.000 0.281 291 P C -0.045 177.438 177.300 0.304 0.000 1.252 291 P CA -0.087 63.062 63.100 0.081 0.000 0.778 291 P CB 0.660 32.241 31.700 -0.198 0.000 0.895 292 A N 4.289 127.332 122.820 0.373 0.000 2.070 292 A HA -0.044 4.274 4.320 -0.003 0.000 0.220 292 A C 1.287 179.185 177.584 0.524 0.000 1.159 292 A CA 0.868 53.227 52.037 0.537 0.000 0.656 292 A CB -1.094 18.210 19.000 0.506 0.000 0.800 292 A HN 0.681 nan 8.150 nan 0.000 0.453 293 L N -3.239 118.275 121.223 0.484 0.000 6.963 293 L HA -0.309 4.029 4.340 -0.003 0.000 0.053 293 L C 1.390 178.564 176.870 0.507 0.000 1.740 293 L CA 1.482 56.638 54.840 0.526 0.000 1.613 293 L CB -1.571 40.668 42.059 0.300 0.000 2.780 293 L HN 0.457 nan 8.230 nan 0.000 1.092 294 T N -2.818 111.995 114.554 0.431 0.000 3.324 294 T HA 0.002 4.351 4.350 -0.003 0.000 0.250 294 T C 1.002 175.817 174.700 0.191 0.000 1.059 294 T CA 0.328 62.639 62.100 0.351 0.000 0.951 294 T CB -0.360 68.754 68.868 0.409 0.000 1.030 294 T HN 0.552 nan 8.240 nan 0.000 0.576 295 W N 2.233 123.460 121.300 -0.122 0.000 2.363 295 W HA -0.033 4.626 4.660 -0.002 0.000 0.296 295 W C -1.788 174.560 176.519 -0.284 0.000 1.212 295 W CA 0.447 57.588 57.345 -0.340 0.000 1.260 295 W CB -0.692 28.534 29.460 -0.391 0.000 1.131 295 W HN 0.332 nan 8.180 nan 0.000 0.530 296 P HA -0.237 nan 4.420 nan 0.000 0.216 296 P C 1.518 178.799 177.300 -0.032 0.000 1.153 296 P CA 1.704 64.881 63.100 0.129 0.000 0.848 296 P CB -0.666 31.175 31.700 0.235 0.000 0.787 297 F N 0.507 120.357 119.950 -0.167 0.000 2.102 297 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 297 F C 1.929 177.535 175.800 -0.324 0.000 1.105 297 F CA 1.398 59.278 58.000 -0.200 0.000 1.239 297 F CB -1.185 37.730 39.000 -0.142 0.000 0.991 297 F HN -0.241 nan 8.300 nan 0.000 0.474 298 I N -0.219 119.739 120.570 -1.020 0.000 2.163 298 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 298 I C 2.341 177.693 176.117 -1.275 0.000 1.085 298 I CA 1.400 61.813 61.300 -1.477 0.000 1.347 298 I CB -0.656 36.485 38.000 -1.432 0.000 1.044 298 I HN 0.074 nan 8.210 nan 0.000 0.408 299 V N 0.042 119.359 119.914 -0.995 0.000 2.244 299 V HA -0.224 3.894 4.120 -0.003 0.000 0.244 299 V C 2.406 178.374 176.094 -0.210 0.000 1.042 299 V CA 1.635 63.589 62.300 -0.577 0.000 1.006 299 V CB -0.416 31.123 31.823 -0.472 0.000 0.641 299 V HN 0.204 nan 8.190 nan 0.000 0.446 300 V N 0.265 120.088 119.914 -0.152 0.000 2.252 300 V HA -0.336 3.782 4.120 -0.003 0.000 0.249 300 V C 2.594 178.703 176.094 0.023 0.000 1.056 300 V CA 2.847 65.148 62.300 0.001 0.000 1.022 300 V CB -1.325 30.483 31.823 -0.025 0.000 0.641 300 V HN 0.650 nan 8.190 nan 0.000 0.445 301 T N -1.604 112.825 114.554 -0.208 0.000 2.720 301 T HA -0.226 4.123 4.350 -0.003 0.000 0.268 301 T C 1.567 176.297 174.700 0.049 0.000 1.037 301 T CA 1.692 63.693 62.100 -0.165 0.000 1.144 301 T CB -0.368 68.252 68.868 -0.413 0.000 0.864 301 T HN 0.484 nan 8.240 nan 0.000 0.444 302 W N 1.548 122.742 121.300 -0.177 0.000 2.335 302 W HA 0.055 4.713 4.660 -0.003 0.000 0.311 302 W C 2.134 178.750 176.519 0.162 0.000 1.213 302 W CA 0.061 57.394 57.345 -0.021 0.000 1.274 302 W CB -1.385 28.040 29.460 -0.057 0.000 1.148 302 W HN 0.266 nan 8.180 nan 0.000 0.498 303 L N -1.376 120.040 121.223 0.323 0.000 1.990 303 L HA -0.271 4.067 4.340 -0.003 0.000 0.213 303 L C 2.444 179.460 176.870 0.244 0.000 1.072 303 L CA 1.698 56.669 54.840 0.219 0.000 0.755 303 L CB -1.242 40.902 42.059 0.143 0.000 0.889 303 L HN -0.141 nan 8.230 nan 0.000 0.432 304 F N -0.484 119.520 119.950 0.091 0.000 2.234 304 F HA -0.196 4.330 4.527 -0.003 0.000 0.299 304 F C 2.315 178.319 175.800 0.339 0.000 1.087 304 F CA 0.802 58.866 58.000 0.106 0.000 1.340 304 F CB -0.221 38.654 39.000 -0.208 0.000 1.031 304 F HN -0.024 nan 8.300 nan 0.000 0.500 305 L N -1.514 119.983 121.223 0.456 0.000 2.027 305 L HA -0.212 4.127 4.340 -0.003 0.000 0.206 305 L C 2.218 179.164 176.870 0.126 0.000 1.074 305 L CA 1.279 56.299 54.840 0.300 0.000 0.745 305 L CB -0.669 41.398 42.059 0.013 0.000 0.898 305 L HN 0.040 nan 8.230 nan 0.000 0.433 306 F N -0.185 119.774 119.950 0.016 0.000 2.186 306 F HA -0.182 4.343 4.527 -0.003 0.000 0.299 306 F C 2.533 178.268 175.800 -0.109 0.000 1.090 306 F CA 1.186 59.114 58.000 -0.119 0.000 1.307 306 F CB -0.512 38.341 39.000 -0.244 0.000 1.019 306 F HN 0.009 nan 8.300 nan 0.000 0.489 307 A N 0.129 123.020 122.820 0.118 0.000 1.969 307 A HA -0.031 4.287 4.320 -0.003 0.000 0.218 307 A C 2.557 180.005 177.584 -0.226 0.000 1.169 307 A CA 1.467 53.421 52.037 -0.138 0.000 0.635 307 A CB -1.603 17.379 19.000 -0.031 0.000 0.810 307 A HN 0.409 nan 8.150 nan 0.000 0.445 308 G N 0.744 109.641 108.800 0.161 0.000 2.599 308 G HA2 -0.382 3.577 3.960 -0.003 0.000 0.219 308 G HA3 -0.382 3.577 3.960 -0.003 0.000 0.219 308 G C 1.879 176.822 174.900 0.071 0.000 1.193 308 G CA 2.062 47.332 45.100 0.284 0.000 0.778 308 G HN 1.026 nan 8.290 nan 0.000 0.589 309 S N -0.287 115.416 115.700 0.006 0.000 2.537 309 S HA 0.064 4.533 4.470 -0.003 0.000 0.240 309 S C 2.048 176.602 174.600 -0.077 0.000 0.981 309 S CA 1.274 59.465 58.200 -0.014 0.000 0.948 309 S CB -0.099 63.100 63.200 -0.001 0.000 0.759 309 S HN 0.234 nan 8.310 nan 0.000 0.531 310 M N 0.120 119.577 119.600 -0.237 0.000 2.516 310 M HA 0.380 4.858 4.480 -0.003 0.000 0.259 310 M C -0.609 175.569 176.300 -0.204 0.000 1.146 310 M CA 0.304 55.420 55.300 -0.307 0.000 1.122 310 M CB -0.747 31.537 32.600 -0.526 0.000 1.341 310 M HN 0.225 nan 8.290 nan 0.000 0.478 311 F N 0.633 120.581 119.950 -0.004 0.000 2.385 311 F HA 0.411 4.937 4.527 -0.002 0.000 0.360 311 F C 1.487 177.266 175.800 -0.034 0.000 1.122 311 F CA -0.741 57.232 58.000 -0.045 0.000 1.090 311 F CB 0.394 39.318 39.000 -0.127 0.000 1.150 311 F HN -0.027 nan 8.300 nan 0.000 0.472 312 R N 1.102 121.701 120.500 0.165 0.000 2.193 312 R HA 0.010 4.348 4.340 -0.003 0.000 0.213 312 R C 1.066 177.410 176.300 0.074 0.000 1.055 312 R CA 0.551 56.709 56.100 0.096 0.000 0.995 312 R CB 0.072 30.413 30.300 0.070 0.000 0.893 312 R HN 0.507 nan 8.270 nan 0.000 0.459 313 N N 0.416 119.147 118.700 0.052 0.000 2.461 313 N HA 0.002 4.741 4.740 -0.003 0.000 0.188 313 N C -0.397 175.107 175.510 -0.011 0.000 1.134 313 N CA 0.619 53.677 53.050 0.013 0.000 0.878 313 N CB 0.487 38.963 38.487 -0.018 0.000 0.972 313 N HN 0.055 nan 8.380 nan 0.000 0.456 314 I N 1.050 121.611 120.570 -0.015 0.000 2.359 314 I HA 0.217 4.385 4.170 -0.003 0.000 0.284 314 I C -0.136 176.067 176.117 0.145 0.000 1.018 314 I CA -0.830 60.429 61.300 -0.068 0.000 1.173 314 I CB 1.305 39.043 38.000 -0.438 0.000 1.326 314 I HN -0.117 nan 8.210 nan 0.000 0.462 315 A N 6.833 129.792 122.820 0.232 0.000 2.350 315 A HA 0.385 4.704 4.320 -0.003 0.000 0.293 315 A C 0.180 178.007 177.584 0.405 0.000 1.231 315 A CA -0.367 51.866 52.037 0.327 0.000 0.883 315 A CB 0.008 19.229 19.000 0.368 0.000 1.133 315 A HN 0.644 nan 8.150 nan 0.000 0.533 316 Q N 1.266 121.221 119.800 0.258 0.000 2.259 316 Q HA 0.394 4.732 4.340 -0.003 0.000 0.246 316 Q C -0.598 175.272 176.000 -0.217 0.000 0.920 316 Q CA -0.326 55.447 55.803 -0.050 0.000 0.895 316 Q CB 1.790 30.496 28.738 -0.053 0.000 1.220 316 Q HN 0.536 nan 8.270 nan 0.000 0.439 317 V N 4.032 123.660 119.914 -0.478 0.000 2.432 317 V HA 0.209 4.328 4.120 -0.003 0.000 0.275 317 V C -2.138 173.842 176.094 -0.191 0.000 1.043 317 V CA -1.796 60.249 62.300 -0.425 0.000 0.925 317 V CB 0.932 32.416 31.823 -0.565 0.000 0.985 317 V HN 0.677 nan 8.190 nan 0.000 0.466 318 P HA 0.084 nan 4.420 nan 0.000 0.263 318 P C 0.960 178.235 177.300 -0.042 0.000 1.195 318 P CA 0.343 63.414 63.100 -0.047 0.000 0.762 318 P CB 0.445 32.142 31.700 -0.006 0.000 0.799 319 T N 1.532 116.068 114.554 -0.030 0.000 2.867 319 T HA -0.161 4.187 4.350 -0.003 0.000 0.268 319 T C 1.589 176.308 174.700 0.032 0.000 1.057 319 T CA 1.373 63.492 62.100 0.031 0.000 1.136 319 T CB -0.285 68.587 68.868 0.006 0.000 0.874 319 T HN 0.491 nan 8.240 nan 0.000 0.466 320 E N 1.614 121.820 120.200 0.010 0.000 2.065 320 E HA -0.204 4.144 4.350 -0.003 0.000 0.201 320 E C 2.011 178.621 176.600 0.016 0.000 1.016 320 E CA 1.622 58.031 56.400 0.016 0.000 0.818 320 E CB -0.066 29.638 29.700 0.007 0.000 0.749 320 E HN 0.433 nan 8.360 nan 0.000 0.453 321 K N -0.030 120.373 120.400 0.006 0.000 2.155 321 K HA 0.142 4.460 4.320 -0.003 0.000 0.203 321 K C 0.612 177.201 176.600 -0.020 0.000 1.052 321 K CA 0.496 56.785 56.287 0.003 0.000 0.948 321 K CB -0.047 32.462 32.500 0.015 0.000 0.728 321 K HN 0.153 nan 8.250 nan 0.000 0.448 322 A N 2.153 124.945 122.820 -0.047 0.000 2.532 322 A HA 0.171 4.489 4.320 -0.003 0.000 0.269 322 A C 0.664 178.171 177.584 -0.129 0.000 1.079 322 A CA 0.619 52.578 52.037 -0.130 0.000 0.800 322 A CB -0.443 18.439 19.000 -0.196 0.000 1.000 322 A HN 0.360 nan 8.150 nan 0.000 0.522 323 G N 1.488 110.220 108.800 -0.114 0.000 2.782 323 G HA2 0.576 4.534 3.960 -0.003 0.000 0.201 323 G HA3 0.576 4.534 3.960 -0.003 0.000 0.201 323 G C 0.528 175.351 174.900 -0.129 0.000 1.374 323 G CA 0.247 45.291 45.100 -0.094 0.000 1.039 323 G HN 1.162 nan 8.290 nan 0.000 0.576 324 T N -1.148 113.357 114.554 -0.082 0.000 2.795 324 T HA 0.226 4.575 4.350 -0.003 0.000 0.314 324 T C -1.551 173.108 174.700 -0.068 0.000 1.069 324 T CA -0.520 61.535 62.100 -0.075 0.000 1.071 324 T CB 1.348 70.193 68.868 -0.038 0.000 0.988 324 T HN 0.122 nan 8.240 nan 0.000 0.543 325 P HA 0.023 nan 4.420 nan 0.000 0.219 325 P C 1.242 178.559 177.300 0.029 0.000 1.150 325 P CA 0.791 63.878 63.100 -0.022 0.000 0.814 325 P CB 0.051 31.743 31.700 -0.012 0.000 0.787 326 E N -0.171 120.044 120.200 0.024 0.000 2.051 326 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 326 E C 1.783 178.402 176.600 0.031 0.000 0.991 326 E CA 1.265 57.683 56.400 0.031 0.000 0.799 326 E CB -0.842 28.871 29.700 0.021 0.000 0.748 326 E HN 0.299 nan 8.360 nan 0.000 0.449 327 D N 0.073 120.484 120.400 0.019 0.000 2.178 327 D HA -0.080 4.559 4.640 -0.003 0.000 0.202 327 D C 1.429 177.758 176.300 0.049 0.000 0.974 327 D CA 0.607 54.620 54.000 0.022 0.000 0.841 327 D CB -0.145 40.657 40.800 0.004 0.000 0.953 327 D HN 0.124 nan 8.370 nan 0.000 0.478 328 N N 0.984 119.723 118.700 0.066 0.000 2.120 328 N HA -0.077 4.662 4.740 -0.003 0.000 0.188 328 N C 2.185 177.833 175.510 0.230 0.000 1.024 328 N CA 0.466 53.616 53.050 0.167 0.000 0.852 328 N CB -0.441 38.117 38.487 0.117 0.000 1.003 328 N HN 0.266 nan 8.380 nan 0.000 0.424 329 L N 0.802 122.119 121.223 0.157 0.000 2.056 329 L HA -0.049 4.290 4.340 -0.003 0.000 0.207 329 L C 2.385 179.275 176.870 0.034 0.000 1.078 329 L CA 0.937 55.832 54.840 0.091 0.000 0.749 329 L CB -0.301 41.806 42.059 0.080 0.000 0.901 329 L HN 0.122 nan 8.230 nan 0.000 0.433 330 R N -0.651 119.871 120.500 0.037 0.000 2.120 330 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 330 R C 2.552 178.861 176.300 0.014 0.000 1.123 330 R CA 1.454 57.565 56.100 0.019 0.000 0.975 330 R CB -0.372 29.939 30.300 0.018 0.000 0.866 330 R HN 0.244 nan 8.270 nan 0.000 0.446 331 S N 0.963 116.682 115.700 0.033 0.000 2.387 331 S HA -0.069 4.400 4.470 -0.003 0.000 0.226 331 S C 1.843 176.442 174.600 -0.003 0.000 1.026 331 S CA 0.553 58.772 58.200 0.032 0.000 0.972 331 S CB -0.023 63.219 63.200 0.071 0.000 0.814 331 S HN 0.187 nan 8.310 nan 0.000 0.477 332 L N 1.556 122.750 121.223 -0.048 0.000 2.191 332 L HA 0.201 4.539 4.340 -0.003 0.000 0.212 332 L C 2.131 178.936 176.870 -0.109 0.000 1.103 332 L CA 1.581 56.319 54.840 -0.170 0.000 0.769 332 L CB -0.618 41.216 42.059 -0.374 0.000 0.908 332 L HN 0.361 nan 8.230 nan 0.000 0.438 333 A N -1.195 121.588 122.820 -0.061 0.000 2.251 333 A HA 0.204 4.522 4.320 -0.003 0.000 0.209 333 A C 1.227 178.796 177.584 -0.026 0.000 1.187 333 A CA -0.187 51.826 52.037 -0.040 0.000 0.823 333 A CB -0.687 18.298 19.000 -0.026 0.000 0.846 333 A HN 0.360 nan 8.150 nan 0.000 0.486 334 I N 0.000 120.557 120.570 -0.021 0.000 2.984 334 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 334 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 334 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494