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 2q9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFSKMHGLG NDFVVVDGVT QNVFFTPETI RRLANRHCGI GFDQLLIVEA DATA SEQUENCE PYDPELDFHY RIFNADGSEV SQXGNGARCF ARFVTLKGLT NKKDISVSTQ DATA SEQUENCE KGNMVLTVKD DNQIRVNMGE PIWEPAKIPF TANKFEKNYI LRTDIQTVLC DATA SEQUENCE GAVSMGNPHC VVQVDDIQTA NVEQLGPLLE SHERFPERVN AGFMQIINKE DATA SEQUENCE HIKLRVYERG AGETQASGSG ACAAVAVGIM QGLLNNNVQV DLPGGSLMIE DATA SEQUENCE WNGVGHPLYM TGEATHIYDG FITL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.485 176.300 0.308 0.000 1.140 1 M CA 0.000 55.424 55.300 0.206 0.000 0.988 1 M CB 0.000 32.696 32.600 0.161 0.000 1.302 2 Q N 3.685 123.688 119.800 0.338 0.000 2.230 2 Q HA 0.792 5.129 4.340 -0.005 0.000 0.248 2 Q C -1.292 174.936 176.000 0.380 0.000 0.915 2 Q CA -0.330 55.668 55.803 0.325 0.000 0.900 2 Q CB 1.802 30.687 28.738 0.244 0.000 1.229 2 Q HN 0.517 nan 8.270 nan 0.000 0.439 3 F N -2.388 117.668 119.950 0.177 0.000 2.686 3 F HA 0.728 5.252 4.527 -0.004 0.000 0.311 3 F C -1.209 174.665 175.800 0.124 0.000 1.128 3 F CA -0.967 57.104 58.000 0.117 0.000 0.946 3 F CB 1.334 40.354 39.000 0.032 0.000 1.336 3 F HN 0.286 nan 8.300 nan 0.000 0.457 4 S N 0.878 116.726 115.700 0.246 0.000 2.542 4 S HA 0.618 5.085 4.470 -0.005 0.000 0.293 4 S C -1.402 173.181 174.600 -0.028 0.000 1.089 4 S CA -0.801 57.443 58.200 0.072 0.000 0.961 4 S CB 1.853 65.267 63.200 0.358 0.000 1.062 4 S HN 0.703 nan 8.310 nan 0.000 0.483 5 K N 2.232 122.381 120.400 -0.419 0.000 2.206 5 K HA 0.693 5.010 4.320 -0.005 0.000 0.264 5 K C -0.970 175.438 176.600 -0.319 0.000 0.967 5 K CA -0.075 55.964 56.287 -0.412 0.000 0.844 5 K CB 0.572 32.512 32.500 -0.934 0.000 1.099 5 K HN 0.637 nan 8.250 nan 0.000 0.441 6 M N 2.480 122.030 119.600 -0.083 0.000 2.664 6 M HA 0.404 4.881 4.480 -0.005 0.000 0.279 6 M C -1.286 175.123 176.300 0.181 0.000 1.275 6 M CA -1.092 54.196 55.300 -0.019 0.000 0.829 6 M CB 2.388 34.957 32.600 -0.051 0.000 1.727 6 M HN 0.870 nan 8.290 nan 0.000 0.459 7 H N -1.315 117.818 119.070 0.105 0.000 2.996 7 H HA 0.874 5.427 4.556 -0.005 0.000 0.368 7 H C -1.307 174.110 175.328 0.149 0.000 1.185 7 H CA -0.838 55.316 56.048 0.176 0.000 1.160 7 H CB 1.947 31.771 29.762 0.104 0.000 1.820 7 H HN 0.867 nan 8.280 nan 0.000 0.547 8 G N 2.260 111.268 108.800 0.347 0.000 2.761 8 G HA2 0.453 4.410 3.960 -0.005 0.000 0.296 8 G HA3 0.453 4.410 3.960 -0.005 0.000 0.296 8 G C -0.740 174.322 174.900 0.270 0.000 1.416 8 G CA -0.948 44.286 45.100 0.223 0.000 1.105 8 G HN 1.029 nan 8.290 nan 0.000 0.565 9 L N 0.776 122.119 121.223 0.200 0.000 3.713 9 L HA -0.283 4.055 4.340 -0.005 0.000 0.499 9 L C 1.809 178.755 176.870 0.128 0.000 1.281 9 L CA 0.849 55.778 54.840 0.149 0.000 0.796 9 L CB -1.227 40.911 42.059 0.133 0.000 1.535 9 L HN 2.101 nan 8.230 nan 0.000 0.851 10 G N -0.635 108.236 108.800 0.117 0.000 2.196 10 G HA2 -0.337 3.621 3.960 -0.005 0.000 0.268 10 G HA3 -0.337 3.621 3.960 -0.005 0.000 0.268 10 G C 0.264 175.180 174.900 0.027 0.000 0.975 10 G CA 0.805 45.937 45.100 0.054 0.000 0.648 10 G HN 0.637 nan 8.290 nan 0.000 0.538 11 N N 1.373 120.107 118.700 0.058 0.000 2.362 11 N HA 0.427 5.164 4.740 -0.005 0.000 0.298 11 N C -1.296 174.190 175.510 -0.041 0.000 1.048 11 N CA -0.355 52.644 53.050 -0.085 0.000 0.858 11 N CB 1.122 39.440 38.487 -0.281 0.000 1.218 11 N HN 0.400 nan 8.380 nan 0.000 0.488 12 D N 2.028 122.363 120.400 -0.109 0.000 2.233 12 D HA 0.278 4.915 4.640 -0.005 0.000 0.240 12 D C -0.924 175.340 176.300 -0.061 0.000 1.074 12 D CA -0.138 53.886 54.000 0.040 0.000 0.838 12 D CB 0.793 41.635 40.800 0.071 0.000 1.124 12 D HN 0.188 nan 8.370 nan 0.000 0.475 13 F N 0.746 120.706 119.950 0.018 0.000 2.522 13 F HA 0.360 4.885 4.527 -0.004 0.000 0.324 13 F C 0.287 175.981 175.800 -0.176 0.000 1.077 13 F CA -1.233 56.715 58.000 -0.086 0.000 0.944 13 F CB 2.158 41.079 39.000 -0.131 0.000 1.175 13 F HN 0.075 nan 8.300 nan 0.000 0.468 14 V N 3.784 123.590 119.914 -0.181 0.000 2.407 14 V HA 0.475 4.593 4.120 -0.005 0.000 0.278 14 V C -0.487 175.449 176.094 -0.263 0.000 1.037 14 V CA -0.625 61.501 62.300 -0.290 0.000 0.900 14 V CB 1.518 32.911 31.823 -0.718 0.000 0.983 14 V HN 0.525 nan 8.190 nan 0.000 0.459 15 V N 6.178 125.966 119.914 -0.209 0.000 2.495 15 V HA 0.570 4.688 4.120 -0.005 0.000 0.298 15 V C -0.317 175.525 176.094 -0.419 0.000 1.031 15 V CA -0.542 61.498 62.300 -0.433 0.000 0.871 15 V CB 2.012 33.397 31.823 -0.730 0.000 0.988 15 V HN 0.586 nan 8.190 nan 0.000 0.432 16 V N 2.783 122.479 119.914 -0.363 0.000 2.588 16 V HA 0.392 4.509 4.120 -0.005 0.000 0.304 16 V C -0.369 175.705 176.094 -0.032 0.000 1.042 16 V CA -0.716 61.532 62.300 -0.087 0.000 0.877 16 V CB 2.109 33.994 31.823 0.104 0.000 0.996 16 V HN 0.899 nan 8.190 nan 0.000 0.425 17 D N 3.539 124.062 120.400 0.206 0.000 2.383 17 D HA 0.175 4.812 4.640 -0.005 0.000 0.245 17 D C 1.085 177.514 176.300 0.216 0.000 1.263 17 D CA 0.290 54.467 54.000 0.295 0.000 0.936 17 D CB 1.293 42.310 40.800 0.362 0.000 1.053 17 D HN 0.727 nan 8.370 nan 0.000 0.507 18 G N 2.410 111.333 108.800 0.204 0.000 3.141 18 G HA2 0.041 3.998 3.960 -0.005 0.000 0.218 18 G HA3 0.041 3.998 3.960 -0.005 0.000 0.218 18 G C 1.313 176.332 174.900 0.198 0.000 1.170 18 G CA -0.026 45.191 45.100 0.195 0.000 0.769 18 G HN 0.448 nan 8.290 nan 0.000 0.546 19 V N 0.881 120.923 119.914 0.213 0.000 2.374 19 V HA -0.046 4.071 4.120 -0.005 0.000 0.241 19 V C 2.937 179.118 176.094 0.145 0.000 1.034 19 V CA 2.205 64.622 62.300 0.196 0.000 1.037 19 V CB -0.332 31.647 31.823 0.260 0.000 0.682 19 V HN 0.499 nan 8.190 nan 0.000 0.463 20 T N -2.343 112.298 114.554 0.144 0.000 3.107 20 T HA 0.171 4.519 4.350 -0.005 0.000 0.249 20 T C 0.568 175.332 174.700 0.108 0.000 1.096 20 T CA 0.119 62.285 62.100 0.111 0.000 1.012 20 T CB 0.029 68.956 68.868 0.099 0.000 0.977 20 T HN 0.471 nan 8.240 nan 0.000 0.527 21 Q N 1.162 121.036 119.800 0.124 0.000 2.375 21 Q HA 0.442 4.780 4.340 -0.005 0.000 0.271 21 Q C -1.152 174.908 176.000 0.100 0.000 1.074 21 Q CA -0.952 54.919 55.803 0.112 0.000 0.808 21 Q CB 1.624 30.442 28.738 0.133 0.000 1.327 21 Q HN 0.187 nan 8.270 nan 0.000 0.441 22 N N 1.825 120.569 118.700 0.073 0.000 2.439 22 N HA 0.281 5.018 4.740 -0.005 0.000 0.249 22 N C -0.895 174.624 175.510 0.015 0.000 1.003 22 N CA -0.053 53.031 53.050 0.057 0.000 0.942 22 N CB 1.544 40.059 38.487 0.046 0.000 1.115 22 N HN 0.351 nan 8.380 nan 0.000 0.505 23 V N -0.175 119.736 119.914 -0.005 0.000 2.656 23 V HA 0.733 4.851 4.120 -0.005 0.000 0.307 23 V C -0.926 175.054 176.094 -0.191 0.000 1.051 23 V CA -0.967 61.231 62.300 -0.171 0.000 0.893 23 V CB 1.783 33.484 31.823 -0.202 0.000 0.999 23 V HN 0.388 nan 8.190 nan 0.000 0.426 24 F N 5.151 124.733 119.950 -0.613 0.000 2.561 24 F HA 0.894 5.418 4.527 -0.005 0.000 0.313 24 F C -1.820 173.544 175.800 -0.726 0.000 1.126 24 F CA -1.617 56.089 58.000 -0.490 0.000 0.918 24 F CB 2.081 40.941 39.000 -0.232 0.000 1.199 24 F HN 0.521 nan 8.300 nan 0.000 0.444 25 F N 2.982 122.368 119.950 -0.940 0.000 2.539 25 F HA 0.451 4.975 4.527 -0.005 0.000 0.318 25 F C 0.170 175.382 175.800 -0.980 0.000 1.135 25 F CA -0.939 56.573 58.000 -0.815 0.000 0.915 25 F CB 2.043 40.676 39.000 -0.612 0.000 1.176 25 F HN 0.532 nan 8.300 nan 0.000 0.440 26 T N 0.028 114.305 114.554 -0.462 0.000 2.882 26 T HA 0.321 4.668 4.350 -0.005 0.000 0.287 26 T C -2.122 172.479 174.700 -0.165 0.000 1.014 26 T CA -1.880 60.040 62.100 -0.300 0.000 1.049 26 T CB 1.644 70.444 68.868 -0.112 0.000 1.001 26 T HN 0.251 nan 8.240 nan 0.000 0.525 27 P HA -0.135 nan 4.420 nan 0.000 0.216 27 P C 1.515 178.783 177.300 -0.054 0.000 1.153 27 P CA 1.263 64.332 63.100 -0.051 0.000 0.858 27 P CB 0.079 31.776 31.700 -0.006 0.000 0.789 28 E N -0.349 119.825 120.200 -0.043 0.000 2.021 28 E HA -0.206 4.141 4.350 -0.005 0.000 0.200 28 E C 1.821 178.391 176.600 -0.049 0.000 1.015 28 E CA 2.651 59.029 56.400 -0.036 0.000 0.824 28 E CB -1.498 28.192 29.700 -0.017 0.000 0.762 28 E HN 0.033 nan 8.360 nan 0.000 0.454 29 T N 0.892 115.420 114.554 -0.043 0.000 2.699 29 T HA -0.175 4.172 4.350 -0.005 0.000 0.268 29 T C 1.923 176.568 174.700 -0.091 0.000 1.036 29 T CA 1.779 63.858 62.100 -0.034 0.000 1.147 29 T CB -0.398 68.492 68.868 0.037 0.000 0.862 29 T HN 0.202 nan 8.240 nan 0.000 0.446 30 I N 0.489 120.981 120.570 -0.131 0.000 2.163 30 I HA -0.205 3.963 4.170 -0.005 0.000 0.243 30 I C 2.852 178.904 176.117 -0.108 0.000 1.085 30 I CA 1.405 62.614 61.300 -0.151 0.000 1.347 30 I CB -0.384 37.522 38.000 -0.157 0.000 1.044 30 I HN 0.146 nan 8.210 nan 0.000 0.408 31 R N 0.267 120.705 120.500 -0.104 0.000 2.105 31 R HA -0.216 4.121 4.340 -0.005 0.000 0.239 31 R C 2.455 178.659 176.300 -0.160 0.000 1.135 31 R CA 1.554 57.577 56.100 -0.128 0.000 0.967 31 R CB -0.395 29.853 30.300 -0.086 0.000 0.861 31 R HN 0.357 nan 8.270 nan 0.000 0.442 32 R N 0.973 121.400 120.500 -0.122 0.000 2.075 32 R HA -0.071 4.266 4.340 -0.005 0.000 0.232 32 R C 2.156 178.368 176.300 -0.148 0.000 1.126 32 R CA 1.077 57.110 56.100 -0.113 0.000 0.963 32 R CB -0.149 30.109 30.300 -0.070 0.000 0.858 32 R HN 0.174 nan 8.270 nan 0.000 0.435 33 L N 0.254 121.386 121.223 -0.150 0.000 2.141 33 L HA -0.048 4.289 4.340 -0.005 0.000 0.209 33 L C 2.620 179.281 176.870 -0.349 0.000 1.094 33 L CA 1.113 55.878 54.840 -0.124 0.000 0.763 33 L CB -0.451 41.600 42.059 -0.013 0.000 0.908 33 L HN 0.313 nan 8.230 nan 0.000 0.437 34 A N -0.567 121.793 122.820 -0.766 0.000 2.014 34 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 34 A C 1.245 178.423 177.584 -0.676 0.000 1.163 34 A CA 0.359 51.535 52.037 -1.434 0.000 0.652 34 A CB -0.588 17.683 19.000 -1.216 0.000 0.808 34 A HN 0.424 nan 8.150 nan 0.000 0.449 35 N N 0.671 119.142 118.700 -0.382 0.000 2.411 35 N HA -0.031 4.706 4.740 -0.005 0.000 0.265 35 N C 0.728 176.137 175.510 -0.169 0.000 1.266 35 N CA 0.158 53.080 53.050 -0.213 0.000 0.889 35 N CB 0.318 38.727 38.487 -0.130 0.000 1.069 35 N HN 0.392 nan 8.380 nan 0.000 0.476 36 R N 2.343 122.771 120.500 -0.120 0.000 2.235 36 R HA -0.096 4.241 4.340 -0.005 0.000 0.213 36 R C 0.689 176.893 176.300 -0.160 0.000 1.059 36 R CA 1.010 57.041 56.100 -0.115 0.000 0.997 36 R CB 0.028 30.278 30.300 -0.084 0.000 0.884 36 R HN 0.661 nan 8.270 nan 0.000 0.462 37 H N -2.097 116.930 119.070 -0.070 0.000 2.557 37 H HA 0.120 4.673 4.556 -0.004 0.000 0.281 37 H C 1.405 176.707 175.328 -0.043 0.000 0.990 37 H CA 0.734 56.753 56.048 -0.049 0.000 1.278 37 H CB 0.555 30.290 29.762 -0.044 0.000 1.451 37 H HN 0.067 nan 8.280 nan 0.000 0.516 38 C N -0.066 119.256 119.300 0.037 0.000 3.070 38 C HA 0.527 4.984 4.460 -0.005 0.000 0.280 38 C C 1.597 176.571 174.990 -0.027 0.000 1.264 38 C CA 0.291 59.312 59.018 0.005 0.000 1.690 38 C CB -0.280 27.461 27.740 0.001 0.000 2.049 38 C HN 0.595 nan 8.230 nan 0.000 0.636 39 G N -0.087 108.679 108.800 -0.056 0.000 3.212 39 G HA2 0.532 4.489 3.960 -0.005 0.000 0.188 39 G HA3 0.532 4.489 3.960 -0.005 0.000 0.188 39 G C 0.576 175.449 174.900 -0.046 0.000 1.254 39 G CA -0.312 44.747 45.100 -0.068 0.000 0.957 39 G HN 0.092 nan 8.290 nan 0.000 0.596 40 I N 0.765 121.313 120.570 -0.035 0.000 2.233 40 I HA 0.205 4.372 4.170 -0.005 0.000 0.243 40 I C 1.395 177.552 176.117 0.066 0.000 1.093 40 I CA 1.530 62.863 61.300 0.055 0.000 1.380 40 I CB -0.350 37.669 38.000 0.031 0.000 1.067 40 I HN 0.778 nan 8.210 nan 0.000 0.413 41 G N 1.941 110.708 108.800 -0.054 0.000 3.439 41 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.686 41 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.686 41 G C -0.714 174.196 174.900 0.016 0.000 1.075 41 G CA -0.361 44.671 45.100 -0.115 0.000 0.926 41 G HN 0.419 nan 8.290 nan 0.000 0.485 42 F N -0.142 119.753 119.950 -0.093 0.000 2.746 42 F HA 0.637 5.161 4.527 -0.004 0.000 0.311 42 F C -0.042 175.668 175.800 -0.151 0.000 1.135 42 F CA -1.144 56.787 58.000 -0.116 0.000 0.954 42 F CB 0.227 39.153 39.000 -0.125 0.000 1.276 42 F HN 0.170 nan 8.300 nan 0.000 0.440 43 D N 0.399 120.834 120.400 0.059 0.000 2.123 43 D HA 0.012 4.650 4.640 -0.005 0.000 0.200 43 D C -0.050 176.278 176.300 0.047 0.000 0.976 43 D CA 1.641 55.606 54.000 -0.058 0.000 0.831 43 D CB 0.258 40.938 40.800 -0.200 0.000 0.974 43 D HN 0.636 nan 8.370 nan 0.000 0.469 44 Q N -0.491 119.322 119.800 0.021 0.000 2.416 44 Q HA 0.510 4.848 4.340 -0.005 0.000 0.281 44 Q C -1.455 174.463 176.000 -0.137 0.000 1.067 44 Q CA -0.872 54.940 55.803 0.016 0.000 0.809 44 Q CB 3.045 31.663 28.738 -0.201 0.000 1.418 44 Q HN -0.034 nan 8.270 nan 0.000 0.411 45 L N 2.122 123.265 121.223 -0.134 0.000 2.305 45 L HA 0.574 4.911 4.340 -0.005 0.000 0.284 45 L C -1.783 175.111 176.870 0.040 0.000 1.013 45 L CA -0.367 54.261 54.840 -0.354 0.000 0.819 45 L CB 1.282 43.047 42.059 -0.490 0.000 1.227 45 L HN 0.630 nan 8.230 nan 0.000 0.417 46 L N 6.350 127.555 121.223 -0.029 0.000 2.325 46 L HA 0.610 4.947 4.340 -0.005 0.000 0.281 46 L C -1.092 175.762 176.870 -0.027 0.000 1.004 46 L CA -0.361 54.479 54.840 -0.001 0.000 0.823 46 L CB 1.174 43.128 42.059 -0.175 0.000 1.236 46 L HN 0.626 nan 8.230 nan 0.000 0.415 47 I N 5.796 126.453 120.570 0.146 0.000 2.355 47 I HA 0.278 4.446 4.170 -0.005 0.000 0.288 47 I C -0.384 175.840 176.117 0.179 0.000 0.999 47 I CA -0.856 60.550 61.300 0.177 0.000 1.163 47 I CB 1.754 39.967 38.000 0.355 0.000 1.316 47 I HN 0.235 nan 8.210 nan 0.000 0.454 48 V N 7.083 127.070 119.914 0.122 0.000 2.488 48 V HA 0.230 4.347 4.120 -0.005 0.000 0.277 48 V C 0.294 176.564 176.094 0.293 0.000 1.046 48 V CA -0.236 62.195 62.300 0.218 0.000 0.986 48 V CB 0.635 32.564 31.823 0.177 0.000 0.989 48 V HN 0.827 nan 8.190 nan 0.000 0.475 49 E N 3.735 124.156 120.200 0.368 0.000 2.410 49 E HA 0.820 5.167 4.350 -0.005 0.000 0.269 49 E C -0.622 176.199 176.600 0.368 0.000 0.937 49 E CA -1.266 55.351 56.400 0.362 0.000 0.793 49 E CB 1.850 31.772 29.700 0.370 0.000 1.314 49 E HN 0.616 nan 8.360 nan 0.000 0.447 50 A N 1.656 124.594 122.820 0.196 0.000 2.531 50 A HA 0.186 4.504 4.320 -0.005 0.000 0.236 50 A C -1.477 176.092 177.584 -0.025 0.000 1.062 50 A CA -0.803 51.214 52.037 -0.033 0.000 0.760 50 A CB -0.276 18.491 19.000 -0.390 0.000 0.995 50 A HN 0.611 nan 8.150 nan 0.000 0.501 51 P HA -0.037 nan 4.420 nan 0.000 0.235 51 P C -0.392 176.954 177.300 0.078 0.000 1.177 51 P CA 0.458 63.594 63.100 0.060 0.000 0.785 51 P CB -0.142 31.581 31.700 0.039 0.000 0.885 52 Y N 0.092 120.391 120.300 -0.002 0.000 3.168 52 Y HA -0.192 4.356 4.550 -0.004 0.000 0.207 52 Y C -0.013 175.872 175.900 -0.025 0.000 1.280 52 Y CA 1.053 59.142 58.100 -0.019 0.000 1.235 52 Y CB -2.615 35.825 38.460 -0.034 0.000 1.370 52 Y HN 0.151 nan 8.280 nan 0.000 0.537 53 D N -0.602 119.826 120.400 0.047 0.000 2.484 53 D HA 0.153 4.790 4.640 -0.005 0.000 0.206 53 D C -1.926 174.369 176.300 -0.008 0.000 1.322 53 D CA -1.098 52.919 54.000 0.028 0.000 0.913 53 D CB 1.454 42.274 40.800 0.033 0.000 1.559 53 D HN -0.051 nan 8.370 nan 0.000 0.565 54 P HA -0.104 nan 4.420 nan 0.000 0.223 54 P C 0.508 177.795 177.300 -0.022 0.000 1.144 54 P CA 0.906 63.993 63.100 -0.023 0.000 0.783 54 P CB 0.527 32.220 31.700 -0.012 0.000 0.771 55 E N -0.694 119.500 120.200 -0.010 0.000 2.463 55 E HA 0.200 4.547 4.350 -0.005 0.000 0.193 55 E C 0.616 177.214 176.600 -0.002 0.000 1.041 55 E CA 0.022 56.420 56.400 -0.005 0.000 0.879 55 E CB 0.268 29.971 29.700 0.005 0.000 0.997 55 E HN 0.382 nan 8.360 nan 0.000 0.478 56 L N 0.183 121.397 121.223 -0.014 0.000 2.333 56 L HA 0.293 4.631 4.340 -0.005 0.000 0.263 56 L C 0.707 177.533 176.870 -0.073 0.000 1.014 56 L CA -0.725 54.111 54.840 -0.007 0.000 0.820 56 L CB 1.869 43.943 42.059 0.026 0.000 1.352 56 L HN -0.198 nan 8.230 nan 0.000 0.421 57 D N 0.583 120.933 120.400 -0.082 0.000 2.262 57 D HA 0.174 4.812 4.640 -0.005 0.000 0.212 57 D C -0.322 175.550 176.300 -0.713 0.000 0.964 57 D CA 1.460 55.235 54.000 -0.374 0.000 0.875 57 D CB 0.611 41.268 40.800 -0.239 0.000 0.996 57 D HN 0.129 nan 8.370 nan 0.000 0.497 58 F N -1.525 118.530 119.950 0.176 0.000 2.711 58 F HA 0.341 4.865 4.527 -0.005 0.000 0.313 58 F C -0.360 175.530 175.800 0.151 0.000 1.141 58 F CA -1.153 56.973 58.000 0.211 0.000 0.941 58 F CB 1.606 40.849 39.000 0.404 0.000 1.349 58 F HN -0.288 nan 8.300 nan 0.000 0.464 59 H N 0.082 119.331 119.070 0.298 0.000 2.747 59 H HA 0.678 5.231 4.556 -0.004 0.000 0.371 59 H C -1.760 173.656 175.328 0.146 0.000 1.161 59 H CA -1.010 55.102 56.048 0.107 0.000 1.167 59 H CB 1.875 31.705 29.762 0.114 0.000 1.732 59 H HN 0.517 nan 8.280 nan 0.000 0.544 60 Y N 0.814 120.636 120.300 -0.797 0.000 2.544 60 Y HA 0.605 5.153 4.550 -0.004 0.000 0.342 60 Y C -1.517 174.074 175.900 -0.515 0.000 1.062 60 Y CA -1.214 56.603 58.100 -0.471 0.000 1.023 60 Y CB 1.223 39.465 38.460 -0.363 0.000 1.308 60 Y HN 0.615 nan 8.280 nan 0.000 0.457 61 R N 3.527 124.040 120.500 0.022 0.000 2.664 61 R HA 0.721 5.059 4.340 -0.005 0.000 0.286 61 R C -1.214 175.045 176.300 -0.068 0.000 0.967 61 R CA -1.044 54.995 56.100 -0.102 0.000 0.933 61 R CB 2.016 32.286 30.300 -0.050 0.000 1.146 61 R HN 0.634 nan 8.270 nan 0.000 0.468 62 I N 2.962 123.344 120.570 -0.312 0.000 2.509 62 I HA 0.414 4.581 4.170 -0.005 0.000 0.293 62 I C -0.763 175.046 176.117 -0.514 0.000 1.020 62 I CA -0.630 60.559 61.300 -0.184 0.000 1.088 62 I CB 1.474 39.480 38.000 0.011 0.000 1.267 62 I HN 0.474 nan 8.210 nan 0.000 0.430 63 F N 3.817 123.793 119.950 0.044 0.000 2.551 63 F HA 0.377 4.901 4.527 -0.005 0.000 0.316 63 F C 0.461 176.284 175.800 0.038 0.000 1.089 63 F CA -0.975 57.042 58.000 0.029 0.000 0.915 63 F CB 1.268 40.274 39.000 0.009 0.000 1.186 63 F HN 0.488 nan 8.300 nan 0.000 0.456 64 N N 0.905 119.721 118.700 0.194 0.000 2.413 64 N HA 0.441 5.179 4.740 -0.005 0.000 0.266 64 N C 0.659 176.245 175.510 0.127 0.000 1.238 64 N CA -0.240 52.880 53.050 0.117 0.000 0.972 64 N CB 0.507 39.021 38.487 0.045 0.000 1.210 64 N HN 0.659 nan 8.380 nan 0.000 0.547 65 A N -0.503 122.345 122.820 0.046 0.000 2.125 65 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 65 A C 1.109 178.661 177.584 -0.053 0.000 1.156 65 A CA 1.321 53.329 52.037 -0.049 0.000 0.671 65 A CB -0.709 18.206 19.000 -0.142 0.000 0.794 65 A HN 0.758 nan 8.150 nan 0.000 0.459 66 D N -1.021 119.371 120.400 -0.013 0.000 2.312 66 D HA 0.111 4.748 4.640 -0.005 0.000 0.211 66 D C 1.426 177.728 176.300 0.004 0.000 0.964 66 D CA 1.266 55.259 54.000 -0.013 0.000 0.877 66 D CB -0.107 40.693 40.800 -0.001 0.000 0.924 66 D HN 0.672 nan 8.370 nan 0.000 0.515 67 G N 0.950 109.774 108.800 0.040 0.000 2.148 67 G HA2 -0.222 3.736 3.960 -0.005 0.000 0.203 67 G HA3 -0.222 3.736 3.960 -0.005 0.000 0.203 67 G C 0.266 175.238 174.900 0.119 0.000 0.993 67 G CA 0.315 45.441 45.100 0.043 0.000 0.661 67 G HN 0.504 nan 8.290 nan 0.000 0.518 68 S N -0.591 115.201 115.700 0.154 0.000 2.537 68 S HA 0.711 5.178 4.470 -0.005 0.000 0.301 68 S C -0.159 174.575 174.600 0.223 0.000 1.092 68 S CA -0.163 58.146 58.200 0.182 0.000 1.048 68 S CB 2.629 65.882 63.200 0.089 0.000 1.053 68 S HN 0.591 nan 8.310 nan 0.000 0.501 69 E N 0.907 121.221 120.200 0.190 0.000 2.392 69 E HA 0.396 4.744 4.350 -0.005 0.000 0.264 69 E C -0.713 175.811 176.600 -0.126 0.000 1.024 69 E CA -0.504 55.809 56.400 -0.144 0.000 0.903 69 E CB 0.860 30.440 29.700 -0.201 0.000 0.963 69 E HN 0.561 nan 8.360 nan 0.000 0.432 70 V N 2.821 122.616 119.914 -0.199 0.000 3.074 70 V HA 0.516 4.633 4.120 -0.005 0.000 0.314 70 V C -0.629 175.388 176.094 -0.129 0.000 1.117 70 V CA 0.074 62.306 62.300 -0.113 0.000 1.014 70 V CB 2.371 34.157 31.823 -0.062 0.000 1.057 70 V HN 0.787 nan 8.190 nan 0.000 0.438 71 S N 2.453 118.100 115.700 -0.088 0.000 2.740 71 S HA 0.436 4.904 4.470 -0.005 0.000 0.244 71 S C -0.056 174.505 174.600 -0.066 0.000 1.101 71 S CA -0.629 57.516 58.200 -0.092 0.000 1.123 71 S CB 0.061 63.209 63.200 -0.088 0.000 1.012 71 S HN 0.811 nan 8.310 nan 0.000 0.491 75 N N 1.087 119.851 118.700 0.106 0.000 2.482 75 N HA 0.394 5.131 4.740 -0.005 0.000 0.260 75 N C 1.276 176.885 175.510 0.165 0.000 1.236 75 N CA 1.211 54.353 53.050 0.153 0.000 0.938 75 N CB 1.137 39.731 38.487 0.179 0.000 1.128 75 N HN 1.138 nan 8.380 nan 0.000 0.448 76 G N 0.275 109.111 108.800 0.059 0.000 2.234 76 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.260 76 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.260 76 G C 1.012 175.717 174.900 -0.324 0.000 0.987 76 G CA 1.080 45.964 45.100 -0.362 0.000 0.625 76 G HN 1.096 nan 8.290 nan 0.000 0.532 77 A N 0.307 123.105 122.820 -0.037 0.000 1.908 77 A HA 0.008 4.325 4.320 -0.005 0.000 0.218 77 A C 2.311 179.926 177.584 0.050 0.000 1.181 77 A CA 2.275 54.354 52.037 0.070 0.000 0.627 77 A CB -0.464 18.616 19.000 0.134 0.000 0.818 77 A HN 0.589 nan 8.150 nan 0.000 0.445 78 R N -1.180 119.304 120.500 -0.026 0.000 2.066 78 R HA -0.103 4.234 4.340 -0.005 0.000 0.232 78 R C 2.270 178.494 176.300 -0.126 0.000 1.131 78 R CA 1.561 57.634 56.100 -0.044 0.000 0.955 78 R CB -0.822 29.458 30.300 -0.035 0.000 0.851 78 R HN 0.596 nan 8.270 nan 0.000 0.432 79 C N 0.287 119.435 119.300 -0.255 0.000 2.425 79 C HA -0.120 4.337 4.460 -0.005 0.000 0.277 79 C C 2.405 177.236 174.990 -0.264 0.000 1.280 79 C CA 0.386 59.213 59.018 -0.318 0.000 1.744 79 C CB -0.980 26.395 27.740 -0.608 0.000 1.989 79 C HN 0.495 nan 8.230 nan 0.000 0.491 80 F N 2.703 122.377 119.950 -0.461 0.000 2.069 80 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 80 F C 2.325 178.009 175.800 -0.194 0.000 1.113 80 F CA 1.855 59.597 58.000 -0.429 0.000 1.214 80 F CB -0.584 37.998 39.000 -0.697 0.000 0.978 80 F HN 0.136 nan 8.300 nan 0.000 0.474 81 A N 1.196 123.747 122.820 -0.449 0.000 1.902 81 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 81 A C 2.290 179.656 177.584 -0.363 0.000 1.181 81 A CA 1.541 53.287 52.037 -0.485 0.000 0.623 81 A CB -0.675 18.281 19.000 -0.072 0.000 0.818 81 A HN 0.416 nan 8.150 nan 0.000 0.443 82 R N -1.527 118.839 120.500 -0.223 0.000 2.096 82 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 82 R C 1.937 178.125 176.300 -0.186 0.000 1.127 82 R CA 1.410 57.409 56.100 -0.169 0.000 0.968 82 R CB -1.121 29.113 30.300 -0.110 0.000 0.861 82 R HN 0.662 nan 8.270 nan 0.000 0.440 83 F N 1.786 121.531 119.950 -0.343 0.000 2.084 83 F HA -0.220 4.305 4.527 -0.003 0.000 0.296 83 F C 2.269 177.845 175.800 -0.373 0.000 1.111 83 F CA 1.695 59.507 58.000 -0.314 0.000 1.224 83 F CB -0.308 38.511 39.000 -0.303 0.000 0.991 83 F HN -0.156 nan 8.300 nan 0.000 0.471 84 V N -2.528 117.103 119.914 -0.471 0.000 2.720 84 V HA -0.190 3.927 4.120 -0.005 0.000 0.256 84 V C 1.886 177.731 176.094 -0.414 0.000 1.082 84 V CA 2.263 64.220 62.300 -0.572 0.000 1.101 84 V CB -1.601 29.694 31.823 -0.879 0.000 0.693 84 V HN 0.452 nan 8.190 nan 0.000 0.479 85 T N 0.820 115.161 114.554 -0.356 0.000 2.851 85 T HA 0.134 4.482 4.350 -0.005 0.000 0.262 85 T C 1.863 176.411 174.700 -0.252 0.000 1.043 85 T CA 1.719 63.676 62.100 -0.239 0.000 1.140 85 T CB -0.268 68.491 68.868 -0.182 0.000 0.872 85 T HN 0.411 nan 8.240 nan 0.000 0.446 86 L N 0.518 121.551 121.223 -0.316 0.000 2.093 86 L HA -0.018 4.319 4.340 -0.005 0.000 0.208 86 L C 2.297 178.946 176.870 -0.368 0.000 1.085 86 L CA 0.914 55.558 54.840 -0.326 0.000 0.755 86 L CB -0.247 41.591 42.059 -0.368 0.000 0.904 86 L HN 0.029 nan 8.230 nan 0.000 0.435 87 K N 0.185 120.278 120.400 -0.511 0.000 2.487 87 K HA 0.131 4.448 4.320 -0.005 0.000 0.192 87 K C 1.257 177.688 176.600 -0.281 0.000 1.027 87 K CA 0.740 56.745 56.287 -0.469 0.000 1.054 87 K CB -0.178 31.864 32.500 -0.762 0.000 0.824 87 K HN 0.342 nan 8.250 nan 0.000 0.510 88 G N 1.689 110.351 108.800 -0.229 0.000 2.168 88 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.257 88 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.257 88 G C 0.748 175.608 174.900 -0.067 0.000 0.997 88 G CA 0.448 45.472 45.100 -0.127 0.000 0.708 88 G HN 0.364 nan 8.290 nan 0.000 0.520 89 L N -0.655 120.522 121.223 -0.076 0.000 2.456 89 L HA 0.209 4.546 4.340 -0.005 0.000 0.224 89 L C 1.455 178.467 176.870 0.237 0.000 1.148 89 L CA 1.479 56.368 54.840 0.083 0.000 0.825 89 L CB 0.004 42.102 42.059 0.064 0.000 0.937 89 L HN 0.457 nan 8.230 nan 0.000 0.450 90 T N -1.169 113.464 114.554 0.132 0.000 2.786 90 T HA 0.265 4.612 4.350 -0.005 0.000 0.316 90 T C -0.689 174.036 174.700 0.042 0.000 1.503 90 T CA -0.513 61.672 62.100 0.141 0.000 1.019 90 T CB 1.276 70.323 68.868 0.299 0.000 1.415 90 T HN 0.235 nan 8.240 nan 0.000 0.496 91 N N 0.458 119.178 118.700 0.033 0.000 2.143 91 N HA 0.253 4.990 4.740 -0.005 0.000 0.222 91 N C -0.267 175.250 175.510 0.012 0.000 1.264 91 N CA -0.541 52.512 53.050 0.004 0.000 0.897 91 N CB 0.204 38.687 38.487 -0.006 0.000 1.092 91 N HN 0.411 nan 8.380 nan 0.000 0.516 92 K N 0.794 121.215 120.400 0.035 0.000 2.319 92 K HA 0.181 4.499 4.320 -0.005 0.000 0.265 92 K C 0.384 177.005 176.600 0.036 0.000 1.000 92 K CA -0.063 56.247 56.287 0.038 0.000 0.943 92 K CB 1.262 33.796 32.500 0.058 0.000 0.950 92 K HN 0.090 nan 8.250 nan 0.000 0.485 93 K N 0.728 121.147 120.400 0.031 0.000 2.323 93 K HA 0.019 4.336 4.320 -0.005 0.000 0.197 93 K C -0.288 176.342 176.600 0.049 0.000 1.043 93 K CA 0.663 56.966 56.287 0.028 0.000 0.997 93 K CB 0.424 32.934 32.500 0.016 0.000 0.807 93 K HN 0.525 nan 8.250 nan 0.000 0.497 94 D N 1.263 121.700 120.400 0.062 0.000 2.414 94 D HA 0.265 4.902 4.640 -0.005 0.000 0.232 94 D C -0.672 175.694 176.300 0.111 0.000 1.070 94 D CA -0.160 53.891 54.000 0.085 0.000 0.839 94 D CB 1.543 42.387 40.800 0.073 0.000 1.079 94 D HN -0.002 nan 8.370 nan 0.000 0.521 95 I N 1.692 122.355 120.570 0.155 0.000 2.378 95 I HA 0.116 4.283 4.170 -0.005 0.000 0.291 95 I C 0.434 176.691 176.117 0.233 0.000 0.992 95 I CA -0.704 60.730 61.300 0.223 0.000 1.154 95 I CB 1.729 39.920 38.000 0.319 0.000 1.315 95 I HN 0.181 nan 8.210 nan 0.000 0.448 96 S N 6.043 121.859 115.700 0.194 0.000 2.438 96 S HA 0.694 5.162 4.470 -0.005 0.000 0.293 96 S C -0.637 174.072 174.600 0.182 0.000 1.141 96 S CA -0.665 57.626 58.200 0.152 0.000 1.080 96 S CB 1.814 65.067 63.200 0.087 0.000 0.978 96 S HN 0.450 nan 8.310 nan 0.000 0.479 97 V N 2.821 122.817 119.914 0.137 0.000 2.925 97 V HA 0.823 4.940 4.120 -0.005 0.000 0.311 97 V C -0.400 175.672 176.094 -0.037 0.000 1.104 97 V CA -0.424 61.921 62.300 0.076 0.000 0.954 97 V CB 2.411 34.208 31.823 -0.044 0.000 1.022 97 V HN 1.238 nan 8.190 nan 0.000 0.427 98 S N 3.834 119.511 115.700 -0.038 0.000 2.549 98 S HA 0.787 5.254 4.470 -0.005 0.000 0.297 98 S C -0.294 174.128 174.600 -0.296 0.000 1.115 98 S CA -0.495 57.676 58.200 -0.049 0.000 1.059 98 S CB 1.822 65.107 63.200 0.143 0.000 1.046 98 S HN 0.861 nan 8.310 nan 0.000 0.506 99 T N 1.106 115.470 114.554 -0.317 0.000 2.927 99 T HA 0.351 4.699 4.350 -0.005 0.000 0.286 99 T C 1.140 175.734 174.700 -0.178 0.000 1.040 99 T CA -0.559 61.223 62.100 -0.530 0.000 1.010 99 T CB 1.691 70.244 68.868 -0.525 0.000 1.177 99 T HN 0.842 nan 8.240 nan 0.000 0.546 100 Q N 0.629 120.317 119.800 -0.187 0.000 2.045 100 Q HA -0.114 4.223 4.340 -0.005 0.000 0.206 100 Q C 0.632 176.615 176.000 -0.030 0.000 0.991 100 Q CA 1.844 57.632 55.803 -0.024 0.000 0.851 100 Q CB 0.026 28.717 28.738 -0.078 0.000 0.911 100 Q HN 0.398 nan 8.270 nan 0.000 0.418 101 K N -0.686 119.670 120.400 -0.074 0.000 2.618 101 K HA 0.319 4.636 4.320 -0.005 0.000 0.207 101 K C -0.351 176.211 176.600 -0.064 0.000 1.058 101 K CA 0.049 56.302 56.287 -0.057 0.000 1.086 101 K CB 1.673 34.140 32.500 -0.055 0.000 0.827 101 K HN 0.243 nan 8.250 nan 0.000 0.481 102 G N 0.224 108.975 108.800 -0.082 0.000 2.706 102 G HA2 0.321 4.278 3.960 -0.005 0.000 0.307 102 G HA3 0.321 4.278 3.960 -0.005 0.000 0.307 102 G C -1.746 173.106 174.900 -0.080 0.000 1.307 102 G CA -0.383 44.669 45.100 -0.081 0.000 0.790 102 G HN 0.041 nan 8.290 nan 0.000 0.503 103 N N -0.773 117.884 118.700 -0.071 0.000 2.504 103 N HA 0.622 5.360 4.740 -0.005 0.000 0.268 103 N C -0.934 174.551 175.510 -0.040 0.000 1.184 103 N CA -0.327 52.692 53.050 -0.053 0.000 0.875 103 N CB 2.192 40.663 38.487 -0.026 0.000 1.630 103 N HN 0.941 nan 8.380 nan 0.000 0.486 104 M N -0.355 119.233 119.600 -0.019 0.000 2.790 104 M HA 0.445 4.922 4.480 -0.005 0.000 0.272 104 M C -1.928 174.406 176.300 0.056 0.000 1.168 104 M CA -0.849 54.457 55.300 0.010 0.000 0.829 104 M CB 1.690 34.292 32.600 0.005 0.000 1.675 104 M HN -0.025 nan 8.290 nan 0.000 0.505 105 V N 2.703 122.663 119.914 0.077 0.000 2.448 105 V HA 0.613 4.731 4.120 -0.005 0.000 0.295 105 V C -0.451 175.729 176.094 0.144 0.000 1.025 105 V CA -0.557 61.812 62.300 0.115 0.000 0.859 105 V CB 1.719 33.606 31.823 0.107 0.000 0.988 105 V HN 0.699 nan 8.190 nan 0.000 0.431 106 L N 3.686 125.013 121.223 0.173 0.000 2.334 106 L HA 0.711 5.048 4.340 -0.005 0.000 0.273 106 L C -0.057 176.899 176.870 0.142 0.000 1.013 106 L CA -0.374 54.570 54.840 0.174 0.000 0.816 106 L CB 2.233 44.427 42.059 0.224 0.000 1.278 106 L HN 0.522 nan 8.230 nan 0.000 0.431 107 T N 1.330 115.954 114.554 0.116 0.000 2.809 107 T HA 0.324 4.671 4.350 -0.005 0.000 0.284 107 T C -0.228 174.501 174.700 0.048 0.000 0.992 107 T CA -0.415 61.732 62.100 0.078 0.000 0.957 107 T CB 1.816 70.723 68.868 0.064 0.000 0.942 107 T HN 0.201 nan 8.240 nan 0.000 0.439 108 V N 5.771 125.702 119.914 0.029 0.000 2.370 108 V HA 0.173 4.290 4.120 -0.005 0.000 0.257 108 V C 0.795 176.887 176.094 -0.003 0.000 1.064 108 V CA -0.626 61.676 62.300 0.003 0.000 0.975 108 V CB -0.418 31.395 31.823 -0.016 0.000 1.067 108 V HN 0.639 nan 8.190 nan 0.000 0.485 109 K N 3.186 123.584 120.400 -0.005 0.000 2.319 109 K HA 0.102 4.419 4.320 -0.005 0.000 0.265 109 K C 0.835 177.426 176.600 -0.016 0.000 1.000 109 K CA -0.101 56.179 56.287 -0.011 0.000 0.943 109 K CB 0.931 33.425 32.500 -0.011 0.000 0.950 109 K HN 0.564 nan 8.250 nan 0.000 0.485 110 D N 1.087 121.477 120.400 -0.017 0.000 2.123 110 D HA -0.204 4.433 4.640 -0.005 0.000 0.196 110 D C 0.921 177.210 176.300 -0.018 0.000 0.992 110 D CA 1.683 55.672 54.000 -0.018 0.000 0.833 110 D CB -0.062 40.728 40.800 -0.017 0.000 0.954 110 D HN 0.616 nan 8.370 nan 0.000 0.455 111 D N -0.805 119.585 120.400 -0.016 0.000 2.378 111 D HA -0.069 4.568 4.640 -0.005 0.000 0.227 111 D C 0.055 176.345 176.300 -0.016 0.000 1.012 111 D CA 0.184 54.175 54.000 -0.015 0.000 0.905 111 D CB -0.644 40.149 40.800 -0.012 0.000 0.895 111 D HN 0.328 nan 8.370 nan 0.000 0.532 112 N N -1.343 117.345 118.700 -0.020 0.000 3.003 112 N HA -0.169 4.568 4.740 -0.005 0.000 0.237 112 N C -0.709 174.787 175.510 -0.023 0.000 0.969 112 N CA 0.161 53.195 53.050 -0.026 0.000 0.941 112 N CB -0.591 37.879 38.487 -0.029 0.000 1.098 112 N HN 0.326 nan 8.380 nan 0.000 0.563 113 Q N 0.500 120.292 119.800 -0.014 0.000 2.260 113 Q HA 0.440 4.777 4.340 -0.005 0.000 0.238 113 Q C -0.076 175.923 176.000 -0.001 0.000 0.948 113 Q CA -0.172 55.627 55.803 -0.007 0.000 0.895 113 Q CB 1.317 30.056 28.738 0.000 0.000 1.218 113 Q HN 0.146 nan 8.270 nan 0.000 0.470 114 I N 2.056 122.631 120.570 0.008 0.000 2.330 114 I HA 0.297 4.464 4.170 -0.005 0.000 0.289 114 I C -0.010 176.138 176.117 0.051 0.000 1.001 114 I CA -0.263 61.052 61.300 0.025 0.000 1.193 114 I CB 1.067 39.080 38.000 0.022 0.000 1.345 114 I HN 0.438 nan 8.210 nan 0.000 0.461 115 R N 5.971 126.510 120.500 0.065 0.000 2.229 115 R HA 0.557 4.894 4.340 -0.005 0.000 0.332 115 R C -1.354 175.040 176.300 0.156 0.000 0.989 115 R CA -0.432 55.728 56.100 0.100 0.000 0.842 115 R CB 1.356 31.695 30.300 0.064 0.000 1.119 115 R HN 0.390 nan 8.270 nan 0.000 0.456 116 V N 4.872 124.890 119.914 0.172 0.000 2.394 116 V HA 0.145 4.263 4.120 -0.005 0.000 0.282 116 V C 0.433 176.636 176.094 0.181 0.000 1.031 116 V CA -0.989 61.408 62.300 0.162 0.000 0.881 116 V CB 1.420 33.306 31.823 0.105 0.000 0.982 116 V HN 0.636 nan 8.190 nan 0.000 0.451 117 N N 5.545 124.330 118.700 0.142 0.000 2.448 117 N HA 0.136 4.873 4.740 -0.005 0.000 0.250 117 N C 0.632 176.076 175.510 -0.111 0.000 1.136 117 N CA -0.334 52.683 53.050 -0.056 0.000 0.953 117 N CB 1.028 39.529 38.487 0.024 0.000 1.251 117 N HN 0.544 nan 8.380 nan 0.000 0.502 118 M N 1.986 121.485 119.600 -0.169 0.000 2.628 118 M HA 0.157 4.634 4.480 -0.005 0.000 0.232 118 M C 1.118 177.319 176.300 -0.164 0.000 1.128 118 M CA 0.125 55.341 55.300 -0.139 0.000 1.040 118 M CB -1.519 30.997 32.600 -0.141 0.000 1.608 118 M HN 0.652 nan 8.290 nan 0.000 0.507 119 G N 1.391 110.080 108.800 -0.186 0.000 2.760 119 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.246 119 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.246 119 G C -0.584 174.226 174.900 -0.149 0.000 1.359 119 G CA -0.556 44.460 45.100 -0.139 0.000 0.861 119 G HN 0.483 nan 8.290 nan 0.000 0.541 120 E N 0.558 120.706 120.200 -0.085 0.000 2.259 120 E HA 0.548 4.895 4.350 -0.005 0.000 0.281 120 E C -2.069 174.416 176.600 -0.193 0.000 1.027 120 E CA -1.673 54.697 56.400 -0.051 0.000 0.838 120 E CB 0.737 30.484 29.700 0.078 0.000 1.066 120 E HN 0.304 nan 8.360 nan 0.000 0.401 121 P HA 0.011 nan 4.420 nan 0.000 0.265 121 P C -0.913 176.017 177.300 -0.616 0.000 1.193 121 P CA 0.473 63.173 63.100 -0.666 0.000 0.765 121 P CB 0.387 31.446 31.700 -1.068 0.000 0.823 122 I N 3.123 123.333 120.570 -0.600 0.000 2.312 122 I HA 0.194 4.362 4.170 -0.005 0.000 0.290 122 I C 0.355 176.233 176.117 -0.398 0.000 1.008 122 I CA -0.121 60.965 61.300 -0.358 0.000 1.226 122 I CB 0.911 38.816 38.000 -0.159 0.000 1.371 122 I HN 0.541 nan 8.210 nan 0.000 0.468 123 W N 2.353 123.716 121.300 0.106 0.000 2.762 123 W HA 0.141 4.798 4.660 -0.005 0.000 0.265 123 W C 0.944 177.643 176.519 0.300 0.000 1.263 123 W CA -0.337 57.140 57.345 0.220 0.000 1.411 123 W CB 0.176 29.712 29.460 0.126 0.000 1.065 123 W HN 0.314 nan 8.180 nan 0.000 0.609 124 E N 1.965 122.389 120.200 0.373 0.000 2.614 124 E HA -0.061 4.287 4.350 -0.005 0.000 0.245 124 E C -1.522 175.248 176.600 0.283 0.000 1.039 124 E CA -0.676 55.909 56.400 0.307 0.000 0.948 124 E CB 0.629 30.440 29.700 0.184 0.000 0.937 124 E HN -0.113 nan 8.360 nan 0.000 0.498 125 P HA -0.331 nan 4.420 nan 0.000 0.217 125 P C 0.762 178.152 177.300 0.150 0.000 1.162 125 P CA 2.285 65.542 63.100 0.261 0.000 0.901 125 P CB 0.151 31.946 31.700 0.158 0.000 0.793 126 A N -0.354 122.523 122.820 0.094 0.000 1.940 126 A HA -0.228 4.090 4.320 -0.005 0.000 0.219 126 A C 1.849 179.474 177.584 0.069 0.000 1.176 126 A CA 1.806 53.875 52.037 0.054 0.000 0.631 126 A CB -1.042 17.982 19.000 0.039 0.000 0.814 126 A HN 0.253 nan 8.150 nan 0.000 0.446 127 K N -0.443 120.010 120.400 0.088 0.000 2.487 127 K HA 0.246 4.564 4.320 -0.005 0.000 0.192 127 K C 1.175 177.817 176.600 0.069 0.000 1.027 127 K CA 0.281 56.609 56.287 0.068 0.000 1.054 127 K CB -0.067 32.471 32.500 0.062 0.000 0.824 127 K HN 0.547 nan 8.250 nan 0.000 0.510 128 I N 1.873 122.510 120.570 0.111 0.000 2.339 128 I HA -0.034 4.133 4.170 -0.005 0.000 0.245 128 I C -1.455 174.726 176.117 0.106 0.000 1.096 128 I CA 0.069 61.439 61.300 0.116 0.000 1.408 128 I CB -0.752 37.368 38.000 0.199 0.000 1.092 128 I HN 0.045 nan 8.210 nan 0.000 0.423 129 P HA 0.269 nan 4.420 nan 0.000 0.290 129 P C -1.254 176.197 177.300 0.252 0.000 1.283 129 P CA -0.091 63.099 63.100 0.150 0.000 0.869 129 P CB 2.005 33.757 31.700 0.088 0.000 1.100 130 F N 0.437 120.343 119.950 -0.073 0.000 2.604 130 F HA 0.322 4.846 4.527 -0.004 0.000 0.316 130 F C -1.003 174.612 175.800 -0.308 0.000 1.136 130 F CA -0.337 57.474 58.000 -0.314 0.000 0.989 130 F CB 1.494 40.264 39.000 -0.384 0.000 1.258 130 F HN 0.078 nan 8.300 nan 0.000 0.451 131 T N 5.444 119.441 114.554 -0.929 0.000 2.752 131 T HA 0.725 5.073 4.350 -0.005 0.000 0.295 131 T C -0.254 173.758 174.700 -1.146 0.000 0.923 131 T CA 0.325 61.948 62.100 -0.795 0.000 1.112 131 T CB 0.147 68.727 68.868 -0.481 0.000 0.884 131 T HN 0.918 nan 8.240 nan 0.000 0.525 132 A N 3.430 125.819 122.820 -0.717 0.000 2.599 132 A HA 0.530 4.847 4.320 -0.005 0.000 0.294 132 A C 0.586 178.052 177.584 -0.196 0.000 1.055 132 A CA -0.933 50.799 52.037 -0.508 0.000 0.683 132 A CB 0.922 19.549 19.000 -0.623 0.000 1.278 132 A HN 0.543 nan 8.150 nan 0.000 0.412 133 N N 0.867 119.515 118.700 -0.087 0.000 2.459 133 N HA -0.002 4.735 4.740 -0.005 0.000 0.181 133 N C 0.181 175.715 175.510 0.040 0.000 1.046 133 N CA 1.650 54.687 53.050 -0.022 0.000 0.904 133 N CB -0.250 38.232 38.487 -0.008 0.000 0.964 133 N HN 0.781 nan 8.380 nan 0.000 0.444 134 K N -1.743 118.717 120.400 0.100 0.000 2.931 134 K HA 0.094 4.411 4.320 -0.005 0.000 0.292 134 K C -1.314 175.466 176.600 0.301 0.000 1.077 134 K CA -0.832 55.562 56.287 0.177 0.000 0.829 134 K CB 0.340 32.922 32.500 0.137 0.000 1.488 134 K HN -0.184 nan 8.250 nan 0.000 0.358 135 F N 1.938 122.016 119.950 0.213 0.000 2.602 135 F HA 0.210 4.734 4.527 -0.005 0.000 0.367 135 F C -0.408 175.453 175.800 0.102 0.000 1.126 135 F CA 1.034 59.191 58.000 0.263 0.000 1.321 135 F CB 0.604 39.708 39.000 0.173 0.000 1.094 135 F HN 0.430 nan 8.300 nan 0.000 0.594 136 E N 4.570 123.940 120.200 -1.383 0.000 2.343 136 E HA 0.145 4.492 4.350 -0.005 0.000 0.278 136 E C -0.155 175.449 176.600 -1.659 0.000 0.910 136 E CA -0.678 54.924 56.400 -1.331 0.000 0.757 136 E CB 2.017 31.042 29.700 -1.125 0.000 1.218 136 E HN 0.646 nan 8.360 nan 0.000 0.435 137 K N 0.553 120.428 120.400 -0.874 0.000 2.288 137 K HA 0.034 4.351 4.320 -0.005 0.000 0.201 137 K C -0.229 176.122 176.600 -0.415 0.000 1.048 137 K CA 0.776 56.768 56.287 -0.492 0.000 0.956 137 K CB 0.066 32.458 32.500 -0.180 0.000 0.746 137 K HN 0.266 nan 8.250 nan 0.000 0.461 138 N N -0.142 118.247 118.700 -0.518 0.000 2.480 138 N HA 0.220 4.958 4.740 -0.005 0.000 0.289 138 N C -1.604 173.673 175.510 -0.388 0.000 1.073 138 N CA -0.555 52.294 53.050 -0.335 0.000 0.885 138 N CB 1.080 39.468 38.487 -0.166 0.000 1.421 138 N HN -0.071 nan 8.380 nan 0.000 0.503 139 Y N 0.803 121.076 120.300 -0.044 0.000 2.419 139 Y HA 0.538 5.085 4.550 -0.005 0.000 0.328 139 Y C 0.330 176.238 175.900 0.013 0.000 1.162 139 Y CA -0.858 57.248 58.100 0.010 0.000 1.174 139 Y CB 1.250 39.774 38.460 0.106 0.000 1.228 139 Y HN 0.317 nan 8.280 nan 0.000 0.473 140 I N 4.326 125.015 120.570 0.200 0.000 2.291 140 I HA 0.240 4.407 4.170 -0.005 0.000 0.290 140 I C -0.908 175.272 176.117 0.104 0.000 1.050 140 I CA -0.112 61.256 61.300 0.112 0.000 1.245 140 I CB 0.302 38.346 38.000 0.074 0.000 1.405 140 I HN 0.311 nan 8.210 nan 0.000 0.478 141 L N 6.779 128.043 121.223 0.069 0.000 2.313 141 L HA 0.521 4.858 4.340 -0.005 0.000 0.283 141 L C 0.085 176.999 176.870 0.072 0.000 1.013 141 L CA -0.628 54.222 54.840 0.017 0.000 0.816 141 L CB 1.785 43.777 42.059 -0.111 0.000 1.236 141 L HN 0.554 nan 8.230 nan 0.000 0.419 142 R N 1.698 122.293 120.500 0.157 0.000 2.297 142 R HA 0.530 4.867 4.340 -0.005 0.000 0.308 142 R C -0.246 176.209 176.300 0.258 0.000 1.029 142 R CA -0.176 56.029 56.100 0.173 0.000 0.929 142 R CB 1.372 31.752 30.300 0.134 0.000 1.046 142 R HN 0.754 nan 8.270 nan 0.000 0.461 143 T N -0.810 113.841 114.554 0.162 0.000 2.888 143 T HA 0.238 4.585 4.350 -0.005 0.000 0.288 143 T C 0.333 175.077 174.700 0.074 0.000 1.063 143 T CA -0.887 61.297 62.100 0.140 0.000 1.010 143 T CB 1.386 70.337 68.868 0.138 0.000 1.214 143 T HN 0.465 nan 8.240 nan 0.000 0.533 144 D N 0.249 120.677 120.400 0.047 0.000 2.263 144 D HA -0.025 4.612 4.640 -0.005 0.000 0.208 144 D C 1.639 177.956 176.300 0.028 0.000 0.971 144 D CA 1.517 55.534 54.000 0.027 0.000 0.867 144 D CB -0.119 40.689 40.800 0.013 0.000 0.929 144 D HN 0.737 nan 8.370 nan 0.000 0.492 145 I N -3.677 116.914 120.570 0.035 0.000 4.327 145 I HA 0.281 4.448 4.170 -0.005 0.000 0.331 145 I C 0.174 176.312 176.117 0.035 0.000 1.348 145 I CA -0.362 60.956 61.300 0.029 0.000 1.152 145 I CB 0.680 38.693 38.000 0.022 0.000 1.151 145 I HN -0.255 nan 8.210 nan 0.000 0.410 146 Q N 0.843 120.671 119.800 0.048 0.000 2.666 146 Q HA 0.321 4.659 4.340 -0.005 0.000 0.276 146 Q C -1.512 174.525 176.000 0.062 0.000 0.952 146 Q CA -0.483 55.350 55.803 0.050 0.000 0.850 146 Q CB 2.308 31.077 28.738 0.052 0.000 1.512 146 Q HN 0.205 nan 8.270 nan 0.000 0.395 147 T N 2.155 116.742 114.554 0.054 0.000 2.767 147 T HA 0.541 4.889 4.350 -0.005 0.000 0.284 147 T C -0.260 174.472 174.700 0.052 0.000 0.973 147 T CA -0.402 61.733 62.100 0.058 0.000 0.996 147 T CB 0.821 69.719 68.868 0.050 0.000 0.927 147 T HN 0.428 nan 8.240 nan 0.000 0.456 148 V N 2.317 122.263 119.914 0.053 0.000 2.919 148 V HA 0.733 4.850 4.120 -0.005 0.000 0.316 148 V C -0.603 175.512 176.094 0.035 0.000 1.077 148 V CA -1.205 61.120 62.300 0.043 0.000 0.977 148 V CB 1.598 33.447 31.823 0.042 0.000 1.039 148 V HN 0.760 nan 8.190 nan 0.000 0.441 149 L N 2.833 124.070 121.223 0.025 0.000 2.322 149 L HA 0.818 5.156 4.340 -0.005 0.000 0.279 149 L C -0.189 176.687 176.870 0.010 0.000 1.036 149 L CA -0.289 54.564 54.840 0.022 0.000 0.807 149 L CB 1.579 43.642 42.059 0.007 0.000 1.226 149 L HN 1.190 nan 8.230 nan 0.000 0.433 150 C N 0.613 119.932 119.300 0.033 0.000 3.239 150 C HA 0.871 5.329 4.460 -0.005 0.000 0.317 150 C C 0.052 175.090 174.990 0.080 0.000 1.310 150 C CA -0.727 58.303 59.018 0.021 0.000 1.371 150 C CB 0.898 28.628 27.740 -0.016 0.000 1.714 150 C HN 0.875 nan 8.230 nan 0.000 0.473 151 G N 0.316 109.159 108.800 0.071 0.000 2.389 151 G HA2 0.834 4.792 3.960 -0.005 0.000 0.328 151 G HA3 0.834 4.792 3.960 -0.005 0.000 0.328 151 G C -0.550 174.459 174.900 0.182 0.000 1.133 151 G CA -0.039 45.152 45.100 0.152 0.000 0.891 151 G HN 1.853 nan 8.290 nan 0.000 0.485 152 A N 0.523 123.528 122.820 0.309 0.000 2.371 152 A HA 0.862 5.179 4.320 -0.005 0.000 0.311 152 A C -0.934 176.782 177.584 0.218 0.000 1.068 152 A CA -0.797 51.306 52.037 0.109 0.000 0.744 152 A CB 2.143 20.933 19.000 -0.351 0.000 1.239 152 A HN 1.779 nan 8.150 nan 0.000 0.435 153 V N 1.055 120.993 119.914 0.039 0.000 3.264 153 V HA 0.782 4.899 4.120 -0.005 0.000 0.294 153 V C -0.925 175.091 176.094 -0.129 0.000 1.429 153 V CA 0.076 62.281 62.300 -0.157 0.000 1.053 153 V CB 2.425 33.895 31.823 -0.588 0.000 1.128 153 V HN 1.503 nan 8.190 nan 0.000 0.452 154 S N 4.961 120.527 115.700 -0.222 0.000 2.502 154 S HA 0.627 5.095 4.470 -0.005 0.000 0.304 154 S C -0.177 174.310 174.600 -0.188 0.000 1.097 154 S CA -0.693 57.441 58.200 -0.110 0.000 1.045 154 S CB 1.399 64.557 63.200 -0.070 0.000 1.019 154 S HN 0.667 nan 8.310 nan 0.000 0.481 155 M N 4.201 123.756 119.600 -0.075 0.000 2.673 155 M HA 0.311 4.788 4.480 -0.005 0.000 0.334 155 M C 1.309 177.562 176.300 -0.078 0.000 1.211 155 M CA 0.491 55.706 55.300 -0.142 0.000 0.962 155 M CB -0.403 32.100 32.600 -0.163 0.000 1.343 155 M HN 1.061 nan 8.290 nan 0.000 0.511 156 G N 1.303 110.065 108.800 -0.065 0.000 2.659 156 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.202 156 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.202 156 G C 0.123 174.996 174.900 -0.044 0.000 1.186 156 G CA -0.086 44.983 45.100 -0.053 0.000 0.783 156 G HN 0.520 nan 8.290 nan 0.000 0.521 157 N N 2.616 121.294 118.700 -0.037 0.000 2.476 157 N HA 0.691 5.429 4.740 -0.005 0.000 0.276 157 N C -3.012 172.400 175.510 -0.163 0.000 1.204 157 N CA -2.001 50.988 53.050 -0.102 0.000 0.974 157 N CB 1.701 40.103 38.487 -0.141 0.000 1.204 157 N HN 0.390 nan 8.380 nan 0.000 0.543 158 P HA 0.307 nan 4.420 nan 0.000 0.288 158 P C -1.113 175.816 177.300 -0.619 0.000 1.267 158 P CA 0.043 62.978 63.100 -0.274 0.000 0.815 158 P CB 1.061 32.682 31.700 -0.133 0.000 0.989 159 H N 0.418 119.348 119.070 -0.234 0.000 2.851 159 H HA 0.319 4.873 4.556 -0.004 0.000 0.372 159 H C -0.673 174.453 175.328 -0.337 0.000 1.158 159 H CA -0.483 55.398 56.048 -0.279 0.000 1.159 159 H CB 2.242 31.884 29.762 -0.201 0.000 1.757 159 H HN 0.468 nan 8.280 nan 0.000 0.546 160 C N 3.440 122.580 119.300 -0.266 0.000 2.340 160 C HA 0.569 5.027 4.460 -0.005 0.000 0.323 160 C C -0.688 174.181 174.990 -0.202 0.000 1.260 160 C CA -0.279 58.570 59.018 -0.281 0.000 1.464 160 C CB -0.551 26.908 27.740 -0.467 0.000 2.156 160 C HN 0.538 nan 8.230 nan 0.000 0.476 161 V N 7.293 127.127 119.914 -0.133 0.000 2.350 161 V HA 0.466 4.583 4.120 -0.005 0.000 0.285 161 V C -0.158 175.846 176.094 -0.150 0.000 1.014 161 V CA -0.371 61.844 62.300 -0.142 0.000 0.831 161 V CB 1.422 33.214 31.823 -0.052 0.000 1.000 161 V HN 0.726 nan 8.190 nan 0.000 0.433 162 V N 4.875 124.627 119.914 -0.270 0.000 2.435 162 V HA 0.413 4.530 4.120 -0.005 0.000 0.290 162 V C 0.061 176.097 176.094 -0.096 0.000 1.030 162 V CA -0.542 61.636 62.300 -0.203 0.000 0.881 162 V CB 1.722 33.353 31.823 -0.320 0.000 0.983 162 V HN 0.942 nan 8.190 nan 0.000 0.445 163 Q N 3.247 123.036 119.800 -0.020 0.000 2.259 163 Q HA 0.657 4.994 4.340 -0.005 0.000 0.249 163 Q C -0.830 175.206 176.000 0.060 0.000 0.914 163 Q CA -0.422 55.395 55.803 0.023 0.000 0.904 163 Q CB 1.811 30.561 28.738 0.019 0.000 1.213 163 Q HN 0.779 nan 8.270 nan 0.000 0.428 164 V N 0.515 120.477 119.914 0.079 0.000 2.962 164 V HA 0.371 4.488 4.120 -0.005 0.000 0.313 164 V C -0.224 175.903 176.094 0.055 0.000 1.099 164 V CA -0.750 61.604 62.300 0.089 0.000 0.971 164 V CB 2.042 33.951 31.823 0.143 0.000 1.028 164 V HN 0.819 nan 8.190 nan 0.000 0.430 165 D N 0.740 121.166 120.400 0.043 0.000 2.117 165 D HA 0.014 4.651 4.640 -0.005 0.000 0.198 165 D C 0.420 176.731 176.300 0.019 0.000 0.982 165 D CA 2.057 56.073 54.000 0.026 0.000 0.828 165 D CB 0.299 41.112 40.800 0.021 0.000 0.967 165 D HN 0.880 nan 8.370 nan 0.000 0.464 166 D N -0.203 120.211 120.400 0.022 0.000 2.575 166 D HA 0.034 4.672 4.640 -0.005 0.000 0.250 166 D C 0.871 177.181 176.300 0.016 0.000 1.279 166 D CA -0.518 53.490 54.000 0.013 0.000 0.925 166 D CB 1.623 42.427 40.800 0.007 0.000 1.261 166 D HN -0.213 nan 8.370 nan 0.000 0.567 167 I N 4.098 124.679 120.570 0.018 0.000 2.248 167 I HA -0.280 3.887 4.170 -0.005 0.000 0.248 167 I C 2.119 178.238 176.117 0.004 0.000 1.107 167 I CA 1.868 63.183 61.300 0.025 0.000 1.373 167 I CB 0.051 38.067 38.000 0.027 0.000 1.055 167 I HN 0.512 nan 8.210 nan 0.000 0.418 168 Q N -0.903 118.896 119.800 -0.002 0.000 2.230 168 Q HA -0.114 4.223 4.340 -0.005 0.000 0.202 168 Q C 1.686 177.672 176.000 -0.023 0.000 0.963 168 Q CA 1.851 57.647 55.803 -0.011 0.000 0.866 168 Q CB -0.190 28.544 28.738 -0.006 0.000 0.931 168 Q HN 0.676 nan 8.270 nan 0.000 0.452 169 T N -2.576 111.966 114.554 -0.019 0.000 3.069 169 T HA 0.449 4.796 4.350 -0.005 0.000 0.252 169 T C 0.658 175.335 174.700 -0.040 0.000 1.053 169 T CA -0.015 62.070 62.100 -0.026 0.000 0.964 169 T CB 0.269 69.129 68.868 -0.013 0.000 1.005 169 T HN 0.170 nan 8.240 nan 0.000 0.532 170 A N 2.314 125.106 122.820 -0.047 0.000 2.540 170 A HA 0.245 4.563 4.320 -0.005 0.000 0.239 170 A C 0.839 178.322 177.584 -0.169 0.000 1.061 170 A CA -0.319 51.673 52.037 -0.075 0.000 0.758 170 A CB -0.313 18.649 19.000 -0.063 0.000 0.991 170 A HN 0.332 nan 8.150 nan 0.000 0.502 171 N N 2.692 121.302 118.700 -0.151 0.000 3.210 171 N HA 0.100 4.838 4.740 -0.005 0.000 0.314 171 N C 0.962 176.269 175.510 -0.339 0.000 1.291 171 N CA 0.126 53.073 53.050 -0.171 0.000 1.202 171 N CB -0.421 38.022 38.487 -0.074 0.000 1.475 171 N HN 0.350 nan 8.380 nan 0.000 0.554 172 V N 0.680 120.282 119.914 -0.520 0.000 2.407 172 V HA -0.237 3.881 4.120 -0.005 0.000 0.248 172 V C 1.769 177.687 176.094 -0.293 0.000 1.055 172 V CA 1.537 63.422 62.300 -0.691 0.000 1.049 172 V CB -0.389 31.113 31.823 -0.536 0.000 0.662 172 V HN 0.413 nan 8.190 nan 0.000 0.455 173 E N 0.120 120.221 120.200 -0.165 0.000 2.097 173 E HA -0.249 4.099 4.350 -0.005 0.000 0.196 173 E C 2.247 178.794 176.600 -0.088 0.000 1.000 173 E CA 1.683 58.040 56.400 -0.072 0.000 0.804 173 E CB -0.238 29.432 29.700 -0.049 0.000 0.740 173 E HN 0.699 nan 8.360 nan 0.000 0.454 174 Q N -0.828 118.910 119.800 -0.103 0.000 2.287 174 Q HA 0.182 4.520 4.340 -0.005 0.000 0.201 174 Q C 2.308 178.257 176.000 -0.085 0.000 0.946 174 Q CA 0.238 55.994 55.803 -0.079 0.000 0.868 174 Q CB 0.113 28.825 28.738 -0.044 0.000 0.967 174 Q HN 0.221 nan 8.270 nan 0.000 0.516 175 L N 0.401 121.588 121.223 -0.061 0.000 2.093 175 L HA -0.086 4.251 4.340 -0.005 0.000 0.208 175 L C 2.332 179.222 176.870 0.034 0.000 1.085 175 L CA 1.115 55.984 54.840 0.048 0.000 0.755 175 L CB -0.824 41.358 42.059 0.206 0.000 0.904 175 L HN 0.326 nan 8.230 nan 0.000 0.435 176 G N 0.983 109.714 108.800 -0.115 0.000 2.545 176 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.217 176 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.217 176 G C -0.683 173.710 174.900 -0.845 0.000 1.218 176 G CA 0.958 45.828 45.100 -0.384 0.000 0.787 176 G HN 0.302 nan 8.290 nan 0.000 0.571 177 P HA -0.043 nan 4.420 nan 0.000 0.216 177 P C 2.055 179.233 177.300 -0.202 0.000 1.150 177 P CA 0.780 63.550 63.100 -0.550 0.000 0.837 177 P CB -0.128 31.410 31.700 -0.269 0.000 0.786 178 L N -1.924 119.226 121.223 -0.120 0.000 2.093 178 L HA -0.138 4.200 4.340 -0.005 0.000 0.208 178 L C 2.361 179.291 176.870 0.099 0.000 1.085 178 L CA 1.241 56.086 54.840 0.008 0.000 0.755 178 L CB -0.747 41.336 42.059 0.041 0.000 0.904 178 L HN -0.013 nan 8.230 nan 0.000 0.435 179 L N -1.012 120.245 121.223 0.057 0.000 2.127 179 L HA -0.097 4.240 4.340 -0.005 0.000 0.203 179 L C 2.698 179.601 176.870 0.054 0.000 1.080 179 L CA 0.583 55.479 54.840 0.093 0.000 0.768 179 L CB -0.549 41.511 42.059 0.001 0.000 0.924 179 L HN 0.240 nan 8.230 nan 0.000 0.444 180 E N 0.979 121.168 120.200 -0.018 0.000 2.097 180 E HA -0.251 4.096 4.350 -0.005 0.000 0.196 180 E C 1.554 178.191 176.600 0.062 0.000 1.000 180 E CA 1.872 58.285 56.400 0.023 0.000 0.804 180 E CB 0.059 29.848 29.700 0.149 0.000 0.740 180 E HN 0.464 nan 8.360 nan 0.000 0.454 181 S N 0.151 115.901 115.700 0.084 0.000 2.537 181 S HA 0.091 4.558 4.470 -0.005 0.000 0.246 181 S C 0.375 175.057 174.600 0.136 0.000 1.036 181 S CA -0.714 57.545 58.200 0.098 0.000 1.041 181 S CB -0.174 63.062 63.200 0.061 0.000 0.799 181 S HN 0.211 nan 8.310 nan 0.000 0.456 182 H N 1.824 120.972 119.070 0.130 0.000 2.707 182 H HA 0.217 4.770 4.556 -0.004 0.000 0.359 182 H C 0.977 176.408 175.328 0.172 0.000 1.113 182 H CA 0.664 56.813 56.048 0.168 0.000 1.422 182 H CB 0.779 30.698 29.762 0.260 0.000 1.443 182 H HN 0.419 nan 8.280 nan 0.000 0.591 183 E N 3.200 123.328 120.200 -0.120 0.000 2.097 183 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 183 E C 1.722 178.407 176.600 0.141 0.000 1.000 183 E CA 1.008 57.408 56.400 0.001 0.000 0.804 183 E CB 0.166 29.787 29.700 -0.133 0.000 0.740 183 E HN 0.586 nan 8.360 nan 0.000 0.454 184 R N -0.442 120.255 120.500 0.327 0.000 2.339 184 R HA -0.018 4.319 4.340 -0.005 0.000 0.199 184 R C -0.082 176.111 176.300 -0.178 0.000 1.018 184 R CA 0.243 56.327 56.100 -0.027 0.000 1.036 184 R CB 0.096 30.297 30.300 -0.165 0.000 0.899 184 R HN 0.012 nan 8.270 nan 0.000 0.473 185 F N 0.355 120.448 119.950 0.239 0.000 2.334 185 F HA 0.307 4.832 4.527 -0.004 0.000 0.343 185 F C -1.603 174.253 175.800 0.094 0.000 1.136 185 F CA -2.880 55.229 58.000 0.182 0.000 1.237 185 F CB 1.424 40.507 39.000 0.139 0.000 1.525 185 F HN -0.213 nan 8.300 nan 0.000 0.528 186 P HA -0.259 nan 4.420 nan 0.000 0.222 186 P C 0.502 177.864 177.300 0.105 0.000 1.159 186 P CA 1.910 65.070 63.100 0.100 0.000 0.920 186 P CB 0.203 31.938 31.700 0.058 0.000 0.793 187 E N -1.210 119.063 120.200 0.121 0.000 2.437 187 E HA 0.166 4.513 4.350 -0.005 0.000 0.195 187 E C -0.008 176.633 176.600 0.070 0.000 1.029 187 E CA -0.262 56.184 56.400 0.077 0.000 0.948 187 E CB 0.021 29.751 29.700 0.050 0.000 1.082 187 E HN 0.158 nan 8.360 nan 0.000 0.456 188 R N -1.613 118.959 120.500 0.120 0.000 4.000 188 R HA -0.144 4.193 4.340 -0.005 0.000 0.425 188 R C -0.843 175.431 176.300 -0.043 0.000 0.241 188 R CA 0.463 56.609 56.100 0.077 0.000 1.350 188 R CB -1.117 29.201 30.300 0.031 0.000 1.117 188 R HN 0.110 nan 8.270 nan 0.000 0.506 189 V N 0.180 119.985 119.914 -0.183 0.000 3.225 189 V HA 0.360 4.477 4.120 -0.005 0.000 0.293 189 V C -1.368 174.534 176.094 -0.320 0.000 1.405 189 V CA -0.895 61.149 62.300 -0.427 0.000 1.038 189 V CB 2.441 33.605 31.823 -1.097 0.000 1.123 189 V HN 0.697 nan 8.190 nan 0.000 0.447 190 N N 3.245 121.715 118.700 -0.384 0.000 2.444 190 N HA 0.563 5.301 4.740 -0.005 0.000 0.271 190 N C -0.263 175.153 175.510 -0.157 0.000 1.069 190 N CA 0.229 53.149 53.050 -0.216 0.000 0.965 190 N CB 1.834 40.153 38.487 -0.279 0.000 1.092 190 N HN 0.916 nan 8.380 nan 0.000 0.476 191 A N 1.914 124.724 122.820 -0.017 0.000 2.280 191 A HA 0.569 4.886 4.320 -0.005 0.000 0.320 191 A C 0.617 178.177 177.584 -0.040 0.000 1.366 191 A CA -0.660 51.333 52.037 -0.074 0.000 0.938 191 A CB 0.189 19.202 19.000 0.022 0.000 1.157 191 A HN 0.589 nan 8.150 nan 0.000 0.536 192 G N 1.050 109.733 108.800 -0.195 0.000 2.348 192 G HA2 0.581 4.538 3.960 -0.005 0.000 0.312 192 G HA3 0.581 4.538 3.960 -0.005 0.000 0.312 192 G C -0.923 173.735 174.900 -0.402 0.000 1.126 192 G CA -0.361 44.668 45.100 -0.119 0.000 0.865 192 G HN 0.447 nan 8.290 nan 0.000 0.474 193 F N 1.713 121.681 119.950 0.031 0.000 2.403 193 F HA 0.463 4.987 4.527 -0.005 0.000 0.355 193 F C 0.389 176.201 175.800 0.021 0.000 1.119 193 F CA -0.828 57.186 58.000 0.024 0.000 1.007 193 F CB 2.132 41.147 39.000 0.025 0.000 1.194 193 F HN 0.319 nan 8.300 nan 0.000 0.443 194 M N 4.530 124.192 119.600 0.104 0.000 2.243 194 M HA 0.430 4.907 4.480 -0.005 0.000 0.324 194 M C -1.299 175.039 176.300 0.063 0.000 1.031 194 M CA -0.397 54.947 55.300 0.073 0.000 0.949 194 M CB 1.746 34.368 32.600 0.036 0.000 1.615 194 M HN 0.673 nan 8.290 nan 0.000 0.430 195 Q N 5.409 125.237 119.800 0.046 0.000 2.325 195 Q HA 0.465 4.802 4.340 -0.005 0.000 0.262 195 Q C -1.532 174.462 176.000 -0.010 0.000 0.968 195 Q CA -0.522 55.292 55.803 0.019 0.000 0.877 195 Q CB 1.263 30.005 28.738 0.006 0.000 1.253 195 Q HN 0.845 nan 8.270 nan 0.000 0.448 196 I N 5.860 126.426 120.570 -0.005 0.000 2.337 196 I HA 0.019 4.187 4.170 -0.005 0.000 0.291 196 I C 0.896 176.987 176.117 -0.042 0.000 1.046 196 I CA -0.459 60.834 61.300 -0.013 0.000 1.324 196 I CB 0.826 38.833 38.000 0.012 0.000 1.409 196 I HN 0.720 nan 8.210 nan 0.000 0.494 197 I N 4.959 125.471 120.570 -0.096 0.000 2.400 197 I HA -0.022 4.146 4.170 -0.005 0.000 0.248 197 I C 0.698 176.800 176.117 -0.026 0.000 1.109 197 I CA 1.112 62.339 61.300 -0.120 0.000 1.425 197 I CB -1.277 36.515 38.000 -0.348 0.000 1.094 197 I HN 0.762 nan 8.210 nan 0.000 0.425 198 N N -0.967 117.742 118.700 0.016 0.000 3.339 198 N HA 0.131 4.869 4.740 -0.005 0.000 0.275 198 N C -0.136 175.412 175.510 0.064 0.000 1.514 198 N CA -0.699 52.380 53.050 0.048 0.000 0.879 198 N CB 0.588 39.115 38.487 0.067 0.000 1.557 198 N HN -0.268 nan 8.380 nan 0.000 0.524 199 K N -0.506 119.929 120.400 0.059 0.000 2.519 199 K HA -0.038 4.279 4.320 -0.005 0.000 0.196 199 K C -0.268 176.378 176.600 0.077 0.000 1.041 199 K CA 1.166 57.489 56.287 0.060 0.000 0.954 199 K CB -0.139 32.388 32.500 0.045 0.000 0.774 199 K HN 0.568 nan 8.250 nan 0.000 0.480 200 E N -0.730 119.528 120.200 0.097 0.000 2.758 200 E HA 0.086 4.433 4.350 -0.005 0.000 0.215 200 E C -0.669 176.029 176.600 0.164 0.000 0.985 200 E CA -0.084 56.378 56.400 0.103 0.000 1.102 200 E CB 0.587 30.329 29.700 0.069 0.000 1.042 200 E HN 0.243 nan 8.360 nan 0.000 0.480 201 H N 0.987 120.080 119.070 0.038 0.000 3.017 201 H HA 0.416 4.969 4.556 -0.004 0.000 0.340 201 H C -1.198 174.154 175.328 0.039 0.000 1.014 201 H CA -0.806 55.264 56.048 0.037 0.000 1.341 201 H CB 1.216 30.997 29.762 0.032 0.000 1.739 201 H HN 0.131 nan 8.280 nan 0.000 0.506 202 I N 1.323 122.002 120.570 0.181 0.000 2.934 202 I HA 0.553 4.720 4.170 -0.005 0.000 0.306 202 I C -1.554 174.575 176.117 0.021 0.000 1.110 202 I CA -1.098 60.212 61.300 0.016 0.000 1.019 202 I CB 2.760 40.792 38.000 0.055 0.000 1.227 202 I HN 0.349 nan 8.210 nan 0.000 0.434 203 K N 3.835 124.216 120.400 -0.031 0.000 2.221 203 K HA 0.719 5.037 4.320 -0.005 0.000 0.258 203 K C -1.454 175.175 176.600 0.047 0.000 0.944 203 K CA -0.746 55.550 56.287 0.014 0.000 0.823 203 K CB 2.490 34.979 32.500 -0.020 0.000 1.113 203 K HN 0.523 nan 8.250 nan 0.000 0.431 204 L N 1.853 123.117 121.223 0.068 0.000 2.409 204 L HA 0.516 4.854 4.340 -0.005 0.000 0.262 204 L C -1.511 175.420 176.870 0.101 0.000 0.992 204 L CA -0.381 54.511 54.840 0.087 0.000 0.817 204 L CB 2.078 44.182 42.059 0.074 0.000 1.350 204 L HN 0.559 nan 8.230 nan 0.000 0.411 205 R N 2.772 123.362 120.500 0.151 0.000 2.686 205 R HA 0.876 5.213 4.340 -0.005 0.000 0.283 205 R C -1.737 174.710 176.300 0.246 0.000 0.978 205 R CA -0.892 55.303 56.100 0.159 0.000 0.897 205 R CB 2.507 32.878 30.300 0.119 0.000 1.192 205 R HN 0.445 nan 8.270 nan 0.000 0.457 206 V N 2.788 122.818 119.914 0.194 0.000 2.686 206 V HA 0.229 4.347 4.120 -0.005 0.000 0.306 206 V C -1.411 174.807 176.094 0.207 0.000 1.065 206 V CA -0.880 61.553 62.300 0.222 0.000 0.894 206 V CB 1.877 33.779 31.823 0.132 0.000 1.004 206 V HN 0.672 nan 8.190 nan 0.000 0.424 207 Y N 3.807 124.204 120.300 0.162 0.000 2.594 207 Y HA 0.383 4.930 4.550 -0.004 0.000 0.342 207 Y C 0.817 176.743 175.900 0.043 0.000 1.010 207 Y CA -0.376 57.785 58.100 0.101 0.000 1.270 207 Y CB 0.432 38.981 38.460 0.149 0.000 1.125 207 Y HN 0.682 nan 8.280 nan 0.000 0.513 208 E N 5.026 125.147 120.200 -0.132 0.000 2.415 208 E HA -0.052 4.295 4.350 -0.005 0.000 0.263 208 E C -0.024 176.527 176.600 -0.082 0.000 0.995 208 E CA -0.202 56.141 56.400 -0.095 0.000 0.915 208 E CB 0.526 30.158 29.700 -0.114 0.000 0.951 208 E HN 0.581 nan 8.360 nan 0.000 0.449 209 R N 1.831 122.302 120.500 -0.048 0.000 2.485 209 R HA -0.077 4.261 4.340 -0.005 0.000 0.304 209 R C 0.850 177.131 176.300 -0.033 0.000 0.934 209 R CA 1.097 57.178 56.100 -0.032 0.000 1.102 209 R CB -0.305 29.941 30.300 -0.089 0.000 0.906 209 R HN 0.840 nan 8.270 nan 0.000 0.407 210 G N 2.465 111.270 108.800 0.009 0.000 2.187 210 G HA2 -0.340 3.618 3.960 -0.005 0.000 0.261 210 G HA3 -0.340 3.618 3.960 -0.005 0.000 0.261 210 G C 0.394 175.263 174.900 -0.052 0.000 1.000 210 G CA 0.506 45.603 45.100 -0.005 0.000 0.718 210 G HN 0.902 nan 8.290 nan 0.000 0.519 211 A N -1.701 121.045 122.820 -0.123 0.000 2.664 211 A HA 0.709 5.027 4.320 -0.005 0.000 0.222 211 A C 1.996 179.383 177.584 -0.328 0.000 1.320 211 A CA 1.532 53.467 52.037 -0.170 0.000 1.029 211 A CB 0.088 19.012 19.000 -0.127 0.000 1.318 211 A HN 2.502 nan 8.150 nan 0.000 0.589 212 G N 0.106 108.498 108.800 -0.681 0.000 2.698 212 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.233 212 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.233 212 G C -0.208 174.235 174.900 -0.761 0.000 1.352 212 G CA 0.050 44.372 45.100 -1.298 0.000 0.879 212 G HN 0.752 nan 8.290 nan 0.000 0.567 213 E N 0.461 120.364 120.200 -0.495 0.000 2.384 213 E HA 0.480 4.827 4.350 -0.005 0.000 0.266 213 E C 0.951 177.478 176.600 -0.122 0.000 1.012 213 E CA 0.573 56.869 56.400 -0.175 0.000 0.901 213 E CB 0.290 29.969 29.700 -0.035 0.000 0.967 213 E HN 0.801 nan 8.360 nan 0.000 0.435 214 T N 0.848 115.361 114.554 -0.068 0.000 2.907 214 T HA 0.193 4.540 4.350 -0.005 0.000 0.290 214 T C 0.815 175.506 174.700 -0.015 0.000 1.066 214 T CA -0.913 61.158 62.100 -0.047 0.000 1.012 214 T CB 1.507 70.348 68.868 -0.044 0.000 1.184 214 T HN 0.397 nan 8.240 nan 0.000 0.522 215 Q N -0.101 119.692 119.800 -0.012 0.000 2.291 215 Q HA 0.217 4.554 4.340 -0.005 0.000 0.205 215 Q C 0.531 176.547 176.000 0.026 0.000 0.970 215 Q CA 0.924 56.730 55.803 0.005 0.000 0.876 215 Q CB 0.068 28.805 28.738 -0.000 0.000 0.935 215 Q HN 0.885 nan 8.270 nan 0.000 0.455 216 A N 0.083 122.920 122.820 0.029 0.000 2.547 216 A HA 0.383 4.700 4.320 -0.005 0.000 0.298 216 A C -1.169 176.444 177.584 0.048 0.000 1.062 216 A CA -0.466 51.599 52.037 0.047 0.000 0.748 216 A CB 1.578 20.616 19.000 0.064 0.000 1.288 216 A HN -0.073 nan 8.150 nan 0.000 0.396 217 S N 1.837 117.566 115.700 0.050 0.000 2.622 217 S HA 0.509 4.976 4.470 -0.005 0.000 0.283 217 S C 1.305 175.931 174.600 0.043 0.000 1.197 217 S CA 0.288 58.519 58.200 0.051 0.000 1.146 217 S CB 0.378 63.614 63.200 0.060 0.000 1.007 217 S HN 1.808 nan 8.310 nan 0.000 0.478 218 G N 3.210 112.037 108.800 0.046 0.000 2.514 218 G HA2 -0.261 3.697 3.960 -0.005 0.000 0.217 218 G HA3 -0.261 3.697 3.960 -0.005 0.000 0.217 218 G C 1.741 176.635 174.900 -0.010 0.000 1.198 218 G CA 1.387 46.504 45.100 0.029 0.000 0.780 218 G HN 1.036 nan 8.290 nan 0.000 0.565 219 S N 0.737 116.437 115.700 -0.000 0.000 2.399 219 S HA 0.032 4.499 4.470 -0.005 0.000 0.231 219 S C 2.439 176.897 174.600 -0.237 0.000 1.022 219 S CA 1.581 59.744 58.200 -0.063 0.000 0.983 219 S CB -0.812 62.445 63.200 0.095 0.000 0.803 219 S HN 0.538 nan 8.310 nan 0.000 0.480 220 G N 1.718 110.480 108.800 -0.063 0.000 2.421 220 G HA2 0.046 4.003 3.960 -0.005 0.000 0.216 220 G HA3 0.046 4.003 3.960 -0.005 0.000 0.216 220 G C 1.719 176.534 174.900 -0.143 0.000 1.171 220 G CA 0.901 45.945 45.100 -0.094 0.000 0.775 220 G HN 0.790 nan 8.290 nan 0.000 0.543 221 A N 0.157 122.935 122.820 -0.070 0.000 1.883 221 A HA -0.141 4.177 4.320 -0.005 0.000 0.217 221 A C 2.620 180.154 177.584 -0.084 0.000 1.186 221 A CA 1.961 53.973 52.037 -0.042 0.000 0.624 221 A CB -1.123 17.877 19.000 -0.001 0.000 0.822 221 A HN 0.446 nan 8.150 nan 0.000 0.444 222 C N -1.051 118.166 119.300 -0.138 0.000 2.413 222 C HA 0.008 4.465 4.460 -0.005 0.000 0.276 222 C C 3.334 178.170 174.990 -0.256 0.000 1.236 222 C CA 0.864 59.774 59.018 -0.180 0.000 1.735 222 C CB -1.500 26.109 27.740 -0.218 0.000 2.031 222 C HN 0.716 nan 8.230 nan 0.000 0.474 223 A N 0.648 123.230 122.820 -0.397 0.000 1.883 223 A HA 0.015 4.333 4.320 -0.005 0.000 0.217 223 A C 2.386 179.853 177.584 -0.195 0.000 1.186 223 A CA 2.311 54.093 52.037 -0.425 0.000 0.624 223 A CB -1.024 17.511 19.000 -0.774 0.000 0.822 223 A HN 0.608 nan 8.150 nan 0.000 0.444 224 A N -0.726 122.013 122.820 -0.135 0.000 1.902 224 A HA -0.008 4.309 4.320 -0.005 0.000 0.217 224 A C 2.236 179.834 177.584 0.024 0.000 1.181 224 A CA 1.859 53.875 52.037 -0.036 0.000 0.623 224 A CB -0.886 18.103 19.000 -0.018 0.000 0.818 224 A HN 0.407 nan 8.150 nan 0.000 0.443 225 V N -0.284 119.641 119.914 0.020 0.000 2.358 225 V HA -0.192 3.925 4.120 -0.005 0.000 0.246 225 V C 3.039 179.229 176.094 0.159 0.000 1.047 225 V CA 1.724 64.077 62.300 0.088 0.000 1.035 225 V CB -1.153 30.722 31.823 0.087 0.000 0.658 225 V HN 0.615 nan 8.190 nan 0.000 0.452 226 A N -0.063 122.799 122.820 0.071 0.000 1.908 226 A HA -0.176 4.141 4.320 -0.005 0.000 0.218 226 A C 2.399 180.264 177.584 0.468 0.000 1.181 226 A CA 2.227 54.343 52.037 0.132 0.000 0.627 226 A CB -0.702 18.115 19.000 -0.305 0.000 0.818 226 A HN 0.335 nan 8.150 nan 0.000 0.445 227 V N -0.133 119.992 119.914 0.353 0.000 2.295 227 V HA -0.175 3.942 4.120 -0.005 0.000 0.246 227 V C 2.853 179.089 176.094 0.236 0.000 1.049 227 V CA 2.009 64.533 62.300 0.373 0.000 1.024 227 V CB -1.532 30.423 31.823 0.220 0.000 0.648 227 V HN 0.613 nan 8.190 nan 0.000 0.447 228 G N -0.220 108.686 108.800 0.176 0.000 2.440 228 G HA2 -0.232 3.726 3.960 -0.005 0.000 0.218 228 G HA3 -0.232 3.726 3.960 -0.005 0.000 0.218 228 G C 1.586 176.577 174.900 0.151 0.000 1.154 228 G CA 1.112 46.291 45.100 0.132 0.000 0.767 228 G HN 0.484 nan 8.290 nan 0.000 0.552 229 I N 0.026 120.733 120.570 0.230 0.000 2.202 229 I HA -0.167 4.000 4.170 -0.005 0.000 0.242 229 I C 2.711 178.940 176.117 0.188 0.000 1.091 229 I CA 1.451 62.893 61.300 0.238 0.000 1.368 229 I CB -0.210 38.034 38.000 0.406 0.000 1.058 229 I HN 0.223 nan 8.210 nan 0.000 0.410 230 M N 0.989 120.735 119.600 0.244 0.000 2.106 230 M HA -0.278 4.200 4.480 -0.005 0.000 0.259 230 M C 2.039 178.343 176.300 0.007 0.000 1.068 230 M CA 1.953 57.284 55.300 0.051 0.000 1.100 230 M CB -0.546 31.952 32.600 -0.171 0.000 1.351 230 M HN 0.155 nan 8.290 nan 0.000 0.404 231 Q N -0.661 119.164 119.800 0.042 0.000 2.482 231 Q HA 0.226 4.563 4.340 -0.005 0.000 0.209 231 Q C 1.108 177.118 176.000 0.016 0.000 0.961 231 Q CA 0.551 56.364 55.803 0.017 0.000 0.945 231 Q CB -0.054 28.697 28.738 0.022 0.000 1.012 231 Q HN 0.834 nan 8.270 nan 0.000 0.515 232 G N 0.618 109.435 108.800 0.029 0.000 2.148 232 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.254 232 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.254 232 G C 0.574 175.490 174.900 0.027 0.000 0.981 232 G CA 0.292 45.404 45.100 0.020 0.000 0.670 232 G HN 0.378 nan 8.290 nan 0.000 0.528 233 L N -0.799 120.448 121.223 0.040 0.000 2.529 233 L HA 0.459 4.797 4.340 -0.005 0.000 0.223 233 L C 1.125 178.025 176.870 0.050 0.000 1.113 233 L CA 0.388 55.251 54.840 0.039 0.000 0.861 233 L CB 0.072 42.153 42.059 0.037 0.000 1.012 233 L HN 0.206 nan 8.230 nan 0.000 0.461 234 L N -1.010 120.252 121.223 0.065 0.000 2.371 234 L HA 0.423 4.761 4.340 -0.005 0.000 0.262 234 L C -0.453 176.460 176.870 0.072 0.000 1.006 234 L CA -0.880 54.006 54.840 0.076 0.000 0.818 234 L CB 1.792 43.912 42.059 0.102 0.000 1.354 234 L HN -0.062 nan 8.230 nan 0.000 0.415 235 N N 0.421 119.160 118.700 0.066 0.000 2.366 235 N HA 0.147 4.884 4.740 -0.005 0.000 0.277 235 N C 0.316 175.867 175.510 0.069 0.000 1.275 235 N CA -0.264 52.816 53.050 0.051 0.000 0.964 235 N CB 0.317 38.827 38.487 0.039 0.000 1.167 235 N HN 0.508 nan 8.380 nan 0.000 0.568 236 N N -0.518 118.209 118.700 0.044 0.000 2.467 236 N HA -0.021 4.716 4.740 -0.005 0.000 0.184 236 N C -0.465 175.100 175.510 0.091 0.000 1.106 236 N CA 0.381 53.466 53.050 0.058 0.000 0.892 236 N CB 0.104 38.582 38.487 -0.016 0.000 0.969 236 N HN 0.330 nan 8.380 nan 0.000 0.454 237 N N 0.627 119.371 118.700 0.074 0.000 2.504 237 N HA 0.246 4.983 4.740 -0.005 0.000 0.280 237 N C -1.894 173.661 175.510 0.076 0.000 1.052 237 N CA -0.206 52.889 53.050 0.076 0.000 0.887 237 N CB 1.270 39.784 38.487 0.045 0.000 1.323 237 N HN -0.288 nan 8.380 nan 0.000 0.509 238 V N 2.833 122.802 119.914 0.092 0.000 2.656 238 V HA 0.369 4.486 4.120 -0.005 0.000 0.307 238 V C 0.082 176.225 176.094 0.081 0.000 1.051 238 V CA -0.874 61.481 62.300 0.092 0.000 0.893 238 V CB 1.944 33.834 31.823 0.111 0.000 0.999 238 V HN 0.588 nan 8.190 nan 0.000 0.426 239 Q N 3.044 122.887 119.800 0.071 0.000 2.279 239 Q HA 0.536 4.873 4.340 -0.005 0.000 0.256 239 Q C -1.393 174.685 176.000 0.129 0.000 0.937 239 Q CA -0.283 55.548 55.803 0.047 0.000 0.933 239 Q CB 1.563 30.252 28.738 -0.083 0.000 1.189 239 Q HN 0.613 nan 8.270 nan 0.000 0.417 240 V N 4.580 124.557 119.914 0.106 0.000 2.384 240 V HA 0.213 4.331 4.120 -0.005 0.000 0.287 240 V C -0.787 175.379 176.094 0.120 0.000 1.020 240 V CA -0.804 61.571 62.300 0.124 0.000 0.850 240 V CB 1.668 33.541 31.823 0.083 0.000 0.987 240 V HN 0.787 nan 8.190 nan 0.000 0.436 241 D N 5.581 126.075 120.400 0.155 0.000 2.428 241 D HA 0.462 5.100 4.640 -0.005 0.000 0.221 241 D C -0.002 176.354 176.300 0.093 0.000 1.123 241 D CA 0.040 54.119 54.000 0.132 0.000 0.869 241 D CB 1.434 42.344 40.800 0.183 0.000 1.032 241 D HN 0.323 nan 8.370 nan 0.000 0.506 242 L N 2.822 124.091 121.223 0.077 0.000 2.469 242 L HA 0.274 4.611 4.340 -0.005 0.000 0.253 242 L C -1.016 175.888 176.870 0.058 0.000 1.143 242 L CA -1.725 53.155 54.840 0.066 0.000 0.804 242 L CB 0.566 42.662 42.059 0.061 0.000 1.214 242 L HN 0.102 nan 8.230 nan 0.000 0.476 243 P HA -0.091 nan 4.420 nan 0.000 0.216 243 P C 1.191 178.512 177.300 0.035 0.000 1.153 243 P CA 1.053 64.175 63.100 0.037 0.000 0.848 243 P CB 0.160 31.876 31.700 0.026 0.000 0.787 244 G N -1.772 107.051 108.800 0.038 0.000 2.572 244 G HA2 0.336 4.293 3.960 -0.005 0.000 0.216 244 G HA3 0.336 4.293 3.960 -0.005 0.000 0.216 244 G C 0.642 175.575 174.900 0.056 0.000 1.133 244 G CA 0.704 45.828 45.100 0.041 0.000 0.791 244 G HN 0.576 nan 8.290 nan 0.000 0.538 245 G N -1.586 107.251 108.800 0.062 0.000 2.320 245 G HA2 0.431 4.388 3.960 -0.005 0.000 0.296 245 G HA3 0.431 4.388 3.960 -0.005 0.000 0.296 245 G C -1.387 173.554 174.900 0.067 0.000 1.306 245 G CA -0.305 44.836 45.100 0.068 0.000 0.836 245 G HN 0.230 nan 8.290 nan 0.000 0.517 246 S N -0.842 114.895 115.700 0.063 0.000 2.549 246 S HA 0.848 5.315 4.470 -0.005 0.000 0.297 246 S C -0.407 174.225 174.600 0.053 0.000 1.115 246 S CA -0.477 57.758 58.200 0.058 0.000 1.059 246 S CB 1.240 64.465 63.200 0.042 0.000 1.046 246 S HN 0.545 nan 8.310 nan 0.000 0.506 247 L N 2.157 123.412 121.223 0.054 0.000 2.409 247 L HA 0.580 4.917 4.340 -0.005 0.000 0.262 247 L C -0.724 176.176 176.870 0.050 0.000 0.992 247 L CA -0.541 54.330 54.840 0.051 0.000 0.817 247 L CB 2.105 44.196 42.059 0.053 0.000 1.350 247 L HN 0.560 nan 8.230 nan 0.000 0.411 248 M N 3.780 123.410 119.600 0.050 0.000 2.149 248 M HA 0.513 4.990 4.480 -0.005 0.000 0.342 248 M C -1.404 174.941 176.300 0.076 0.000 1.068 248 M CA -0.481 54.851 55.300 0.054 0.000 0.991 248 M CB 0.873 33.498 32.600 0.041 0.000 1.596 248 M HN 0.332 nan 8.290 nan 0.000 0.439 249 I N 4.452 125.075 120.570 0.088 0.000 2.377 249 I HA 0.415 4.582 4.170 -0.005 0.000 0.293 249 I C -0.534 175.676 176.117 0.154 0.000 0.987 249 I CA -0.317 61.052 61.300 0.115 0.000 1.185 249 I CB 1.529 39.585 38.000 0.094 0.000 1.341 249 I HN 0.767 nan 8.210 nan 0.000 0.455 250 E N 5.262 125.592 120.200 0.217 0.000 2.224 250 E HA 0.407 4.755 4.350 -0.005 0.000 0.265 250 E C -1.744 175.102 176.600 0.410 0.000 0.878 250 E CA -0.595 55.959 56.400 0.257 0.000 0.759 250 E CB 2.588 32.412 29.700 0.206 0.000 1.164 250 E HN 0.479 nan 8.360 nan 0.000 0.414 251 W N 3.092 124.462 121.300 0.116 0.000 3.216 251 W HA 0.293 4.950 4.660 -0.005 0.000 0.335 251 W C -0.828 175.727 176.519 0.059 0.000 1.077 251 W CA -0.688 56.724 57.345 0.113 0.000 1.252 251 W CB 0.780 30.307 29.460 0.111 0.000 1.312 251 W HN 0.483 nan 8.180 nan 0.000 0.446 252 N N 3.444 121.908 118.700 -0.393 0.000 2.383 252 N HA 0.359 5.096 4.740 -0.005 0.000 0.192 252 N C 0.726 175.753 175.510 -0.804 0.000 1.141 252 N CA 0.755 53.435 53.050 -0.617 0.000 0.851 252 N CB 0.322 38.300 38.487 -0.847 0.000 0.976 252 N HN 0.699 nan 8.380 nan 0.000 0.465 253 G N -0.059 107.752 108.800 -1.648 0.000 2.582 253 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.222 253 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.222 253 G C -0.480 174.034 174.900 -0.644 0.000 1.311 253 G CA -0.945 43.183 45.100 -1.621 0.000 0.915 253 G HN -0.002 nan 8.290 nan 0.000 0.528 254 V N 1.588 121.384 119.914 -0.196 0.000 2.625 254 V HA 0.321 4.438 4.120 -0.005 0.000 0.305 254 V C 2.006 178.126 176.094 0.043 0.000 1.055 254 V CA 2.775 65.152 62.300 0.127 0.000 1.209 254 V CB 0.271 32.123 31.823 0.048 0.000 0.877 254 V HN 2.858 nan 8.190 nan 0.000 0.489 255 G N 3.668 112.513 108.800 0.075 0.000 2.194 255 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.236 255 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.236 255 G C 0.079 174.830 174.900 -0.248 0.000 0.987 255 G CA 0.034 45.062 45.100 -0.121 0.000 0.635 255 G HN 0.761 nan 8.290 nan 0.000 0.520 256 H N 1.025 120.198 119.070 0.172 0.000 2.569 256 H HA 0.481 5.034 4.556 -0.004 0.000 0.357 256 H C -2.428 173.128 175.328 0.381 0.000 1.153 256 H CA -1.275 54.894 56.048 0.201 0.000 1.193 256 H CB 2.501 32.304 29.762 0.070 0.000 1.602 256 H HN 0.195 nan 8.280 nan 0.000 0.523 257 P HA 0.162 nan 4.420 nan 0.000 0.279 257 P C -0.376 176.976 177.300 0.087 0.000 1.252 257 P CA -0.591 62.559 63.100 0.082 0.000 0.811 257 P CB 1.710 33.319 31.700 -0.151 0.000 1.035 258 L N 2.644 123.783 121.223 -0.141 0.000 2.307 258 L HA 0.437 4.774 4.340 -0.005 0.000 0.282 258 L C -0.977 175.730 176.870 -0.271 0.000 1.051 258 L CA -0.807 53.970 54.840 -0.104 0.000 0.804 258 L CB 0.379 42.213 42.059 -0.375 0.000 1.197 258 L HN 0.257 nan 8.230 nan 0.000 0.431 259 Y N 5.065 125.436 120.300 0.117 0.000 2.387 259 Y HA 0.491 5.038 4.550 -0.003 0.000 0.336 259 Y C 0.121 176.053 175.900 0.053 0.000 1.067 259 Y CA -0.635 57.511 58.100 0.077 0.000 1.114 259 Y CB 1.887 40.398 38.460 0.085 0.000 1.208 259 Y HN 0.497 nan 8.280 nan 0.000 0.458 260 M N 3.309 123.024 119.600 0.192 0.000 2.085 260 M HA 0.486 4.964 4.480 -0.005 0.000 0.309 260 M C -1.602 174.767 176.300 0.115 0.000 0.947 260 M CA -0.123 55.247 55.300 0.115 0.000 0.918 260 M CB 0.820 33.455 32.600 0.058 0.000 1.504 260 M HN 0.689 nan 8.290 nan 0.000 0.420 261 T N 3.625 118.235 114.554 0.095 0.000 2.807 261 T HA 0.871 5.218 4.350 -0.005 0.000 0.279 261 T C -0.159 174.572 174.700 0.052 0.000 0.993 261 T CA -0.572 61.570 62.100 0.071 0.000 0.970 261 T CB 1.709 70.611 68.868 0.056 0.000 0.950 261 T HN 0.896 nan 8.240 nan 0.000 0.441 262 G N 1.659 110.485 108.800 0.043 0.000 2.600 262 G HA2 0.613 4.570 3.960 -0.005 0.000 0.293 262 G HA3 0.613 4.570 3.960 -0.005 0.000 0.293 262 G C -1.716 173.196 174.900 0.020 0.000 1.408 262 G CA -0.696 44.425 45.100 0.035 0.000 0.782 262 G HN 0.582 nan 8.290 nan 0.000 0.482 263 E N -1.095 119.115 120.200 0.017 0.000 2.232 263 E HA 0.685 5.032 4.350 -0.005 0.000 0.265 263 E C -0.412 176.169 176.600 -0.032 0.000 1.001 263 E CA -0.736 55.660 56.400 -0.007 0.000 0.870 263 E CB 2.086 31.786 29.700 -0.001 0.000 1.175 263 E HN 0.767 nan 8.360 nan 0.000 0.407 264 A N 1.302 124.076 122.820 -0.076 0.000 2.427 264 A HA 0.546 4.863 4.320 -0.005 0.000 0.298 264 A C -1.045 176.429 177.584 -0.183 0.000 1.036 264 A CA -0.639 51.316 52.037 -0.136 0.000 0.701 264 A CB 1.815 20.741 19.000 -0.123 0.000 1.250 264 A HN 0.449 nan 8.150 nan 0.000 0.412 265 T N 2.418 116.766 114.554 -0.343 0.000 2.812 265 T HA 0.372 4.719 4.350 -0.005 0.000 0.282 265 T C -0.455 174.146 174.700 -0.164 0.000 0.990 265 T CA -0.255 61.666 62.100 -0.298 0.000 0.960 265 T CB 0.690 69.257 68.868 -0.502 0.000 0.948 265 T HN 0.671 nan 8.240 nan 0.000 0.438 266 H N 3.926 122.930 119.070 -0.110 0.000 2.690 266 H HA 0.299 4.853 4.556 -0.004 0.000 0.314 266 H C 0.126 175.450 175.328 -0.008 0.000 1.069 266 H CA -0.088 55.926 56.048 -0.058 0.000 1.436 266 H CB 0.569 30.301 29.762 -0.051 0.000 1.462 266 H HN 0.626 nan 8.280 nan 0.000 0.511 267 I N 5.256 125.516 120.570 -0.517 0.000 2.899 267 I HA 0.030 4.198 4.170 -0.005 0.000 0.257 267 I C -0.282 175.702 176.117 -0.221 0.000 1.115 267 I CA 0.180 61.346 61.300 -0.223 0.000 1.451 267 I CB 0.292 38.267 38.000 -0.041 0.000 1.251 267 I HN 0.533 nan 8.210 nan 0.000 0.456 268 Y N -1.443 118.550 120.300 -0.511 0.000 2.741 268 Y HA 0.571 5.118 4.550 -0.005 0.000 0.339 268 Y C -2.118 173.680 175.900 -0.170 0.000 1.226 268 Y CA -1.780 56.187 58.100 -0.220 0.000 1.072 268 Y CB 0.479 38.896 38.460 -0.071 0.000 1.331 268 Y HN -0.232 nan 8.280 nan 0.000 0.453 269 D N 0.386 120.905 120.400 0.199 0.000 2.185 269 D HA 0.641 5.278 4.640 -0.005 0.000 0.247 269 D C -0.396 175.886 176.300 -0.029 0.000 1.027 269 D CA 0.036 54.061 54.000 0.041 0.000 0.861 269 D CB 1.984 42.844 40.800 0.100 0.000 1.202 269 D HN 1.024 nan 8.370 nan 0.000 0.453 270 G N 0.146 108.584 108.800 -0.603 0.000 2.574 270 G HA2 0.578 4.536 3.960 -0.005 0.000 0.299 270 G HA3 0.578 4.536 3.960 -0.005 0.000 0.299 270 G C -1.823 172.777 174.900 -0.502 0.000 1.298 270 G CA -0.652 43.970 45.100 -0.797 0.000 0.952 270 G HN 0.265 nan 8.290 nan 0.000 0.477 271 F N 1.435 121.310 119.950 -0.125 0.000 2.518 271 F HA 0.802 5.327 4.527 -0.005 0.000 0.323 271 F C -1.028 174.931 175.800 0.265 0.000 1.129 271 F CA -1.365 56.697 58.000 0.103 0.000 0.920 271 F CB 1.607 40.642 39.000 0.058 0.000 1.160 271 F HN 0.431 nan 8.300 nan 0.000 0.440 272 I N 4.887 125.122 120.570 -0.558 0.000 2.656 272 I HA 0.414 4.582 4.170 -0.005 0.000 0.292 272 I C -1.183 174.595 176.117 -0.564 0.000 1.144 272 I CA -0.268 60.760 61.300 -0.452 0.000 1.038 272 I CB 2.340 40.344 38.000 0.006 0.000 1.244 272 I HN 0.607 nan 8.210 nan 0.000 0.420 273 T N 7.729 122.034 114.554 -0.415 0.000 2.744 273 T HA 0.576 4.923 4.350 -0.005 0.000 0.291 273 T C -0.182 174.477 174.700 -0.067 0.000 0.957 273 T CA -0.054 61.923 62.100 -0.205 0.000 1.002 273 T CB 0.743 69.561 68.868 -0.085 0.000 0.919 273 T HN 0.701 nan 8.240 nan 0.000 0.468 274 L N 0.000 121.211 121.223 -0.020 0.000 2.949 274 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 274 L CA 0.000 54.852 54.840 0.021 0.000 0.813 274 L CB 0.000 42.071 42.059 0.020 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502