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 2a47_1_A DATA FIRST_RESID 5 DATA SEQUENCE NKFIGDDMKM TYHMDGCVNG HYFTVKGEGN GKPYEGTQTS TFKVTMANGG DATA SEQUENCE PLAFSFDILS TVFXXXNRCF TAYPTSMPDY FKQAFPDGMS YERTFTYEDG DATA SEQUENCE GVATASWEIS LKGNCFEHKS TFHGVNFPAD GPVMAKKTTG WDPSFEKMTV DATA SEQUENCE CDGILKGDVT AFLMLQGGGN YRCQFHTSYK TKKPVTMPPN HVVETRIART DATA SEQUENCE DLDKGGNSVQ LTEHAVAHIT 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.580 175.510 0.116 0.000 1.280 5 N CA 0.000 53.156 53.050 0.177 0.000 0.885 5 N CB 0.000 38.635 38.487 0.247 0.000 1.341 6 K N 1.048 121.422 120.400 -0.043 0.000 2.442 6 K HA 0.035 4.355 4.320 0.000 0.000 0.199 6 K C 0.869 177.282 176.600 -0.311 0.000 1.044 6 K CA 1.324 57.480 56.287 -0.219 0.000 0.941 6 K CB -0.014 32.272 32.500 -0.357 0.000 0.759 6 K HN 0.423 nan 8.250 nan 0.000 0.472 7 F N 0.390 120.372 119.950 0.053 0.000 2.367 7 F HA -0.001 4.526 4.527 0.000 0.000 0.298 7 F C 0.736 176.536 175.800 -0.001 0.000 1.094 7 F CA 0.106 58.125 58.000 0.031 0.000 1.409 7 F CB 0.302 39.339 39.000 0.061 0.000 1.064 7 F HN -0.127 nan 8.300 nan 0.000 0.528 8 I N 0.723 121.411 120.570 0.196 0.000 2.312 8 I HA 0.300 4.470 4.170 0.000 0.000 0.290 8 I C 0.748 176.986 176.117 0.202 0.000 1.008 8 I CA -0.329 61.038 61.300 0.111 0.000 1.226 8 I CB 0.205 38.253 38.000 0.080 0.000 1.371 8 I HN -0.059 nan 8.210 nan 0.000 0.468 9 G N 4.133 113.010 108.800 0.128 0.000 2.557 9 G HA2 0.273 4.233 3.960 0.000 0.000 0.302 9 G HA3 0.273 4.233 3.960 0.000 0.000 0.302 9 G C 0.218 175.287 174.900 0.281 0.000 1.311 9 G CA -0.257 44.945 45.100 0.170 0.000 1.030 9 G HN 0.552 nan 8.290 nan 0.000 0.509 10 D N -0.614 119.912 120.400 0.211 0.000 2.224 10 D HA 0.047 4.687 4.640 0.000 0.000 0.205 10 D C 0.045 176.471 176.300 0.209 0.000 0.965 10 D CA 1.076 55.224 54.000 0.246 0.000 0.852 10 D CB 0.280 41.161 40.800 0.134 0.000 0.947 10 D HN 0.240 nan 8.370 nan 0.000 0.494 11 D N 0.192 120.684 120.400 0.154 0.000 2.629 11 D HA 0.246 4.886 4.640 0.000 0.000 0.250 11 D C -0.178 176.205 176.300 0.137 0.000 1.126 11 D CA -0.389 53.701 54.000 0.150 0.000 0.852 11 D CB 1.865 42.727 40.800 0.103 0.000 1.335 11 D HN -0.135 nan 8.370 nan 0.000 0.518 12 M N 1.011 120.737 119.600 0.209 0.000 2.690 12 M HA 0.420 4.900 4.480 0.000 0.000 0.302 12 M C -0.221 176.200 176.300 0.201 0.000 1.234 12 M CA -0.625 54.789 55.300 0.189 0.000 0.853 12 M CB 2.543 35.320 32.600 0.294 0.000 1.748 12 M HN 0.039 nan 8.290 nan 0.000 0.469 13 K N 0.964 121.444 120.400 0.133 0.000 2.281 13 K HA 0.854 5.174 4.320 0.000 0.000 0.242 13 K C -1.296 175.388 176.600 0.139 0.000 0.971 13 K CA -0.711 55.636 56.287 0.101 0.000 0.834 13 K CB 2.283 34.807 32.500 0.039 0.000 1.181 13 K HN 0.500 nan 8.250 nan 0.000 0.435 14 M N 0.396 120.039 119.600 0.072 0.000 2.501 14 M HA 0.346 4.826 4.480 0.000 0.000 0.293 14 M C -1.043 175.164 176.300 -0.155 0.000 1.192 14 M CA -0.385 54.906 55.300 -0.016 0.000 0.886 14 M CB 2.600 35.157 32.600 -0.073 0.000 1.710 14 M HN 0.402 nan 8.290 nan 0.000 0.457 15 T N 1.315 115.706 114.554 -0.272 0.000 2.893 15 T HA 0.770 5.120 4.350 0.000 0.000 0.293 15 T C -1.737 172.787 174.700 -0.293 0.000 1.027 15 T CA -0.628 61.372 62.100 -0.167 0.000 0.988 15 T CB 0.979 69.843 68.868 -0.007 0.000 1.043 15 T HN 0.414 nan 8.240 nan 0.000 0.461 16 Y N 0.883 121.263 120.300 0.133 0.000 2.512 16 Y HA 0.636 5.187 4.550 0.000 0.000 0.348 16 Y C -0.120 175.964 175.900 0.307 0.000 0.990 16 Y CA -1.075 57.173 58.100 0.247 0.000 1.033 16 Y CB 1.791 40.359 38.460 0.180 0.000 1.259 16 Y HN 0.764 nan 8.280 nan 0.000 0.461 17 H N 3.050 122.407 119.070 0.478 0.000 2.934 17 H HA 0.631 5.187 4.556 0.000 0.000 0.340 17 H C -1.561 174.022 175.328 0.424 0.000 1.008 17 H CA -0.785 55.488 56.048 0.375 0.000 1.317 17 H CB 1.338 31.253 29.762 0.255 0.000 1.670 17 H HN 0.782 nan 8.280 nan 0.000 0.516 18 M N 4.460 123.875 119.600 -0.308 0.000 2.395 18 M HA 0.402 4.882 4.480 0.000 0.000 0.307 18 M C -1.752 174.386 176.300 -0.271 0.000 1.091 18 M CA -0.641 54.617 55.300 -0.070 0.000 0.919 18 M CB 1.718 34.436 32.600 0.197 0.000 1.662 18 M HN 0.576 nan 8.290 nan 0.000 0.440 19 D N 3.461 123.815 120.400 -0.076 0.000 2.344 19 D HA 0.671 5.311 4.640 0.000 0.000 0.239 19 D C -0.548 175.629 176.300 -0.206 0.000 1.064 19 D CA 0.153 54.111 54.000 -0.069 0.000 0.829 19 D CB 2.083 42.945 40.800 0.104 0.000 1.129 19 D HN 0.868 nan 8.370 nan 0.000 0.506 20 G N -0.070 108.347 108.800 -0.638 0.000 2.725 20 G HA2 0.555 4.515 3.960 0.000 0.000 0.288 20 G HA3 0.555 4.515 3.960 0.000 0.000 0.288 20 G C -1.506 173.005 174.900 -0.649 0.000 1.399 20 G CA -0.490 44.174 45.100 -0.727 0.000 0.859 20 G HN 0.545 nan 8.290 nan 0.000 0.479 21 C N 0.285 119.514 119.300 -0.119 0.000 2.716 21 C HA 0.680 5.140 4.460 0.000 0.000 0.366 21 C C -1.140 173.886 174.990 0.059 0.000 1.073 21 C CA -0.307 58.663 59.018 -0.079 0.000 1.260 21 C CB 0.331 27.870 27.740 -0.336 0.000 1.755 21 C HN 0.635 nan 8.230 nan 0.000 0.475 22 V N 6.778 126.730 119.914 0.063 0.000 2.483 22 V HA 0.495 4.615 4.120 0.000 0.000 0.297 22 V C 0.041 176.138 176.094 0.005 0.000 1.027 22 V CA -0.344 61.876 62.300 -0.134 0.000 0.855 22 V CB 1.622 33.015 31.823 -0.717 0.000 0.995 22 V HN 0.976 nan 8.190 nan 0.000 0.424 23 N N 4.086 122.786 118.700 -0.000 0.000 2.727 23 N HA -0.212 4.528 4.740 0.000 0.000 0.249 23 N C 1.174 176.697 175.510 0.021 0.000 1.048 23 N CA 1.875 54.970 53.050 0.075 0.000 0.714 23 N CB -1.024 37.568 38.487 0.176 0.000 0.959 23 N HN 1.488 nan 8.380 nan 0.000 0.544 24 G N -2.086 106.667 108.800 -0.079 0.000 2.234 24 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 24 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 24 G C -0.117 174.664 174.900 -0.197 0.000 0.987 24 G CA 0.520 45.533 45.100 -0.144 0.000 0.625 24 G HN 0.702 nan 8.290 nan 0.000 0.532 25 H N 0.094 119.168 119.070 0.007 0.000 2.782 25 H HA 0.552 5.109 4.556 0.000 0.000 0.285 25 H C 0.076 175.525 175.328 0.202 0.000 1.093 25 H CA -0.200 55.942 56.048 0.156 0.000 1.410 25 H CB 0.164 30.070 29.762 0.240 0.000 1.439 25 H HN 0.360 nan 8.280 nan 0.000 0.469 26 Y N 3.717 124.222 120.300 0.342 0.000 2.304 26 Y HA 0.293 4.843 4.550 0.000 0.000 0.327 26 Y C 0.126 176.266 175.900 0.399 0.000 1.209 26 Y CA -0.233 58.027 58.100 0.268 0.000 1.299 26 Y CB 0.546 39.087 38.460 0.135 0.000 1.249 26 Y HN 0.594 nan 8.280 nan 0.000 0.519 27 F N -1.483 118.669 119.950 0.337 0.000 2.817 27 F HA 0.704 5.231 4.527 0.000 0.000 0.317 27 F C -1.125 174.801 175.800 0.210 0.000 1.168 27 F CA -1.032 57.118 58.000 0.249 0.000 0.911 27 F CB 1.610 40.751 39.000 0.236 0.000 1.337 27 F HN 0.335 nan 8.300 nan 0.000 0.464 28 T N 0.703 115.446 114.554 0.315 0.000 2.896 28 T HA 0.789 5.139 4.350 0.000 0.000 0.297 28 T C -2.085 172.791 174.700 0.293 0.000 1.108 28 T CA -0.504 61.690 62.100 0.158 0.000 1.004 28 T CB 1.840 70.810 68.868 0.170 0.000 1.159 28 T HN 0.811 nan 8.240 nan 0.000 0.499 29 V N 4.104 124.121 119.914 0.172 0.000 2.841 29 V HA 0.686 4.806 4.120 0.000 0.000 0.310 29 V C -0.872 175.319 176.094 0.161 0.000 1.090 29 V CA -1.015 61.433 62.300 0.246 0.000 0.930 29 V CB 2.267 34.348 31.823 0.430 0.000 1.014 29 V HN 0.745 nan 8.190 nan 0.000 0.425 30 K N 1.862 122.367 120.400 0.174 0.000 2.318 30 K HA 0.899 5.219 4.320 0.000 0.000 0.249 30 K C -0.098 176.551 176.600 0.081 0.000 0.942 30 K CA -0.437 55.956 56.287 0.177 0.000 0.808 30 K CB 2.529 35.123 32.500 0.157 0.000 1.189 30 K HN 1.045 nan 8.250 nan 0.000 0.428 31 G N -0.238 108.590 108.800 0.047 0.000 2.646 31 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 31 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 31 G C -1.636 173.223 174.900 -0.067 0.000 1.445 31 G CA -0.265 44.650 45.100 -0.308 0.000 0.814 31 G HN 0.216 nan 8.290 nan 0.000 0.495 32 E N -1.837 118.212 120.200 -0.252 0.000 2.343 32 E HA 0.789 5.139 4.350 0.000 0.000 0.278 32 E C -0.048 176.469 176.600 -0.139 0.000 0.910 32 E CA -0.147 56.198 56.400 -0.091 0.000 0.757 32 E CB 2.049 31.691 29.700 -0.097 0.000 1.218 32 E HN 1.686 nan 8.360 nan 0.000 0.435 33 G N 1.448 110.237 108.800 -0.018 0.000 2.721 33 G HA2 0.563 4.523 3.960 0.000 0.000 0.296 33 G HA3 0.563 4.523 3.960 0.000 0.000 0.296 33 G C -1.296 173.595 174.900 -0.015 0.000 1.383 33 G CA -0.652 44.425 45.100 -0.039 0.000 0.788 33 G HN 0.410 nan 8.290 nan 0.000 0.500 34 N N -1.051 117.627 118.700 -0.036 0.000 2.242 34 N HA 0.741 5.481 4.740 0.000 0.000 0.292 34 N C -0.569 174.914 175.510 -0.045 0.000 1.125 34 N CA -0.217 52.833 53.050 -0.001 0.000 0.783 34 N CB 2.498 40.989 38.487 0.006 0.000 1.558 34 N HN 1.006 nan 8.380 nan 0.000 0.472 35 G N 0.195 109.031 108.800 0.059 0.000 2.677 35 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 35 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 35 G C -1.469 173.670 174.900 0.399 0.000 1.435 35 G CA -0.544 44.597 45.100 0.069 0.000 0.826 35 G HN 0.296 nan 8.290 nan 0.000 0.491 36 K N 1.969 122.617 120.400 0.414 0.000 2.530 36 K HA 0.288 4.608 4.320 0.000 0.000 0.230 36 K C -1.879 174.942 176.600 0.367 0.000 1.002 36 K CA -1.771 54.725 56.287 0.349 0.000 1.014 36 K CB 2.846 35.488 32.500 0.237 0.000 1.286 36 K HN 0.121 nan 8.250 nan 0.000 0.480 37 P HA -0.194 nan 4.420 nan 0.000 0.216 37 P C 0.567 177.710 177.300 -0.261 0.000 1.153 37 P CA 1.418 64.369 63.100 -0.247 0.000 0.858 37 P CB 0.062 31.385 31.700 -0.628 0.000 0.789 38 Y N -0.217 120.138 120.300 0.092 0.000 2.457 38 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 38 Y C 2.198 178.159 175.900 0.101 0.000 1.125 38 Y CA 0.815 58.970 58.100 0.091 0.000 1.254 38 Y CB -0.804 37.702 38.460 0.076 0.000 1.012 38 Y HN 0.068 nan 8.280 nan 0.000 0.555 39 E N -0.719 119.621 120.200 0.233 0.000 2.478 39 E HA 0.112 4.462 4.350 0.000 0.000 0.194 39 E C 1.437 178.138 176.600 0.169 0.000 1.045 39 E CA 0.453 56.974 56.400 0.200 0.000 0.868 39 E CB 0.083 29.903 29.700 0.199 0.000 0.885 39 E HN 0.500 nan 8.360 nan 0.000 0.505 40 G N 2.485 111.364 108.800 0.132 0.000 2.160 40 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 40 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 40 G C 0.326 175.297 174.900 0.119 0.000 1.008 40 G CA 0.758 45.888 45.100 0.051 0.000 0.724 40 G HN 0.340 nan 8.290 nan 0.000 0.514 41 T N -2.652 112.038 114.554 0.226 0.000 2.907 41 T HA 0.808 5.158 4.350 0.000 0.000 0.292 41 T C -0.662 174.084 174.700 0.078 0.000 1.043 41 T CA 0.115 62.323 62.100 0.180 0.000 1.003 41 T CB 2.529 71.513 68.868 0.194 0.000 1.084 41 T HN 1.320 nan 8.240 nan 0.000 0.483 42 Q N -0.287 119.485 119.800 -0.046 0.000 2.479 42 Q HA 0.637 4.977 4.340 0.000 0.000 0.276 42 Q C -1.519 174.415 176.000 -0.111 0.000 0.989 42 Q CA -1.192 54.473 55.803 -0.231 0.000 0.864 42 Q CB 1.727 30.059 28.738 -0.677 0.000 1.444 42 Q HN 0.905 nan 8.270 nan 0.000 0.388 43 T N -1.076 113.415 114.554 -0.106 0.000 2.952 43 T HA 0.821 5.171 4.350 0.000 0.000 0.305 43 T C -0.902 173.744 174.700 -0.089 0.000 1.064 43 T CA -0.405 61.659 62.100 -0.060 0.000 1.008 43 T CB 1.988 70.833 68.868 -0.038 0.000 1.078 43 T HN 0.550 nan 8.240 nan 0.000 0.459 44 S N 1.118 116.754 115.700 -0.106 0.000 2.579 44 S HA 0.772 5.242 4.470 0.000 0.000 0.272 44 S C -0.953 173.402 174.600 -0.409 0.000 1.141 44 S CA -0.837 57.193 58.200 -0.284 0.000 0.843 44 S CB 2.247 65.184 63.200 -0.439 0.000 1.122 44 S HN 0.952 nan 8.310 nan 0.000 0.468 45 T N 2.258 116.447 114.554 -0.609 0.000 2.807 45 T HA 0.715 5.065 4.350 0.000 0.000 0.279 45 T C -1.279 172.924 174.700 -0.828 0.000 0.993 45 T CA -0.216 61.586 62.100 -0.498 0.000 0.970 45 T CB 0.272 68.975 68.868 -0.275 0.000 0.950 45 T HN 0.342 nan 8.240 nan 0.000 0.441 46 F N 1.414 121.168 119.950 -0.326 0.000 2.579 46 F HA 0.627 5.154 4.527 0.000 0.000 0.324 46 F C 0.395 176.035 175.800 -0.267 0.000 1.058 46 F CA -1.140 56.654 58.000 -0.344 0.000 0.944 46 F CB 1.759 40.473 39.000 -0.476 0.000 1.245 46 F HN 0.127 nan 8.300 nan 0.000 0.477 47 K N 2.148 122.563 120.400 0.025 0.000 2.502 47 K HA 0.565 4.885 4.320 0.000 0.000 0.254 47 K C -1.815 174.824 176.600 0.066 0.000 0.947 47 K CA -0.376 55.912 56.287 0.002 0.000 0.834 47 K CB 1.844 34.340 32.500 -0.006 0.000 1.112 47 K HN 0.513 nan 8.250 nan 0.000 0.427 48 V N 3.198 123.133 119.914 0.034 0.000 2.439 48 V HA 0.299 4.419 4.120 0.000 0.000 0.282 48 V C 0.002 176.140 176.094 0.073 0.000 1.039 48 V CA -0.371 61.982 62.300 0.089 0.000 0.913 48 V CB 1.619 33.439 31.823 -0.005 0.000 0.983 48 V HN 0.712 nan 8.190 nan 0.000 0.460 49 T N 6.624 121.270 114.554 0.153 0.000 2.842 49 T HA 0.430 4.780 4.350 0.000 0.000 0.308 49 T C -0.013 174.810 174.700 0.205 0.000 1.041 49 T CA -0.511 61.672 62.100 0.137 0.000 0.964 49 T CB 0.587 69.537 68.868 0.137 0.000 0.972 49 T HN 0.379 nan 8.240 nan 0.000 0.460 50 M N 2.291 121.986 119.600 0.160 0.000 2.238 50 M HA 0.281 4.761 4.480 0.000 0.000 0.347 50 M C 1.706 178.140 176.300 0.222 0.000 1.173 50 M CA -0.502 54.936 55.300 0.231 0.000 1.147 50 M CB 0.103 32.791 32.600 0.148 0.000 1.547 50 M HN 0.720 nan 8.290 nan 0.000 0.455 51 A N 3.454 126.443 122.820 0.281 0.000 1.948 51 A HA -0.169 4.151 4.320 0.000 0.000 0.220 51 A C 1.294 178.972 177.584 0.157 0.000 1.177 51 A CA 1.746 53.912 52.037 0.214 0.000 0.636 51 A CB -0.411 18.741 19.000 0.253 0.000 0.815 51 A HN 0.843 nan 8.150 nan 0.000 0.449 52 N N -0.104 118.699 118.700 0.171 0.000 2.320 52 N HA 0.333 5.073 4.740 0.000 0.000 0.237 52 N C 0.777 176.347 175.510 0.100 0.000 1.129 52 N CA 0.878 54.004 53.050 0.126 0.000 0.854 52 N CB -0.044 38.524 38.487 0.135 0.000 1.083 52 N HN 0.649 nan 8.380 nan 0.000 0.504 53 G N 0.091 108.948 108.800 0.095 0.000 2.914 53 G HA2 0.156 4.116 3.960 0.000 0.000 0.254 53 G HA3 0.156 4.116 3.960 0.000 0.000 0.254 53 G C 0.236 175.164 174.900 0.047 0.000 1.449 53 G CA -0.047 45.091 45.100 0.063 0.000 0.925 53 G HN 0.840 nan 8.290 nan 0.000 0.555 54 G N -1.461 107.350 108.800 0.019 0.000 2.712 54 G HA2 0.353 4.313 3.960 0.000 0.000 0.683 54 G HA3 0.353 4.313 3.960 0.000 0.000 0.683 54 G C -1.800 173.079 174.900 -0.036 0.000 1.320 54 G CA 0.374 45.472 45.100 -0.003 0.000 0.847 54 G HN 1.431 nan 8.290 nan 0.000 0.553 55 P HA 0.397 nan 4.420 nan 0.000 0.271 55 P C 0.342 177.534 177.300 -0.180 0.000 1.233 55 P CA -0.650 62.380 63.100 -0.117 0.000 0.789 55 P CB 0.449 32.078 31.700 -0.118 0.000 0.951 56 L N 1.183 122.247 121.223 -0.265 0.000 2.559 56 L HA 0.129 4.469 4.340 0.000 0.000 0.274 56 L C 1.296 177.871 176.870 -0.491 0.000 1.205 56 L CA 0.375 54.937 54.840 -0.462 0.000 0.907 56 L CB -0.541 41.224 42.059 -0.491 0.000 1.153 56 L HN 0.528 nan 8.230 nan 0.000 0.490 57 A N 5.801 128.272 122.820 -0.581 0.000 2.208 57 A HA 0.245 4.565 4.320 0.000 0.000 0.209 57 A C 0.198 177.584 177.584 -0.331 0.000 1.161 57 A CA 0.775 52.549 52.037 -0.438 0.000 0.782 57 A CB -0.779 17.898 19.000 -0.539 0.000 0.816 57 A HN 0.766 nan 8.150 nan 0.000 0.477 58 F N -4.266 115.458 119.950 -0.376 0.000 2.779 58 F HA 0.615 5.141 4.527 0.000 0.000 0.316 58 F C -0.116 175.485 175.800 -0.331 0.000 1.164 58 F CA -1.076 56.699 58.000 -0.375 0.000 0.924 58 F CB 0.637 39.359 39.000 -0.463 0.000 1.348 58 F HN -0.240 nan 8.300 nan 0.000 0.467 59 S N 1.005 116.657 115.700 -0.081 0.000 2.515 59 S HA 0.064 4.534 4.470 0.000 0.000 0.285 59 S C 0.630 175.194 174.600 -0.060 0.000 1.265 59 S CA -0.357 57.775 58.200 -0.115 0.000 1.079 59 S CB -0.311 62.809 63.200 -0.133 0.000 0.877 59 S HN 0.668 nan 8.310 nan 0.000 0.493 60 F N 4.277 124.075 119.950 -0.254 0.000 2.333 60 F HA -0.054 4.473 4.527 0.000 0.000 0.300 60 F C 1.648 177.372 175.800 -0.126 0.000 1.083 60 F CA 1.455 59.314 58.000 -0.235 0.000 1.395 60 F CB -0.017 38.830 39.000 -0.254 0.000 1.056 60 F HN 0.640 nan 8.300 nan 0.000 0.529 61 D N 0.838 121.238 120.400 -0.000 0.000 2.265 61 D HA -0.194 4.446 4.640 0.000 0.000 0.208 61 D C 2.297 178.679 176.300 0.137 0.000 0.977 61 D CA 1.650 55.682 54.000 0.053 0.000 0.871 61 D CB -0.474 40.229 40.800 -0.163 0.000 0.925 61 D HN 0.585 nan 8.370 nan 0.000 0.485 62 I N -2.518 118.001 120.570 -0.085 0.000 2.830 62 I HA -0.073 4.097 4.170 0.000 0.000 0.263 62 I C 1.715 177.550 176.117 -0.471 0.000 1.230 62 I CA 0.760 61.992 61.300 -0.113 0.000 1.480 62 I CB -0.141 37.732 38.000 -0.212 0.000 1.095 62 I HN -0.104 nan 8.210 nan 0.000 0.455 63 L N 0.925 121.719 121.223 -0.715 0.000 2.470 63 L HA 0.059 4.399 4.340 0.000 0.000 0.219 63 L C 2.874 179.253 176.870 -0.819 0.000 1.071 63 L CA 0.844 55.054 54.840 -1.050 0.000 0.850 63 L CB -0.516 40.737 42.059 -1.343 0.000 1.040 63 L HN 0.356 nan 8.230 nan 0.000 0.475 64 S N 0.354 115.740 115.700 -0.523 0.000 2.381 64 S HA -0.307 4.164 4.470 0.000 0.000 0.230 64 S C 2.045 176.573 174.600 -0.121 0.000 1.052 64 S CA 2.261 60.367 58.200 -0.157 0.000 1.068 64 S CB -1.301 62.001 63.200 0.169 0.000 0.918 64 S HN 0.587 nan 8.310 nan 0.000 0.448 65 T N -0.877 113.615 114.554 -0.103 0.000 3.035 65 T HA 0.136 4.486 4.350 0.000 0.000 0.268 65 T C 1.652 176.243 174.700 -0.181 0.000 1.109 65 T CA 0.837 62.891 62.100 -0.077 0.000 1.119 65 T CB -0.598 68.241 68.868 -0.049 0.000 0.900 65 T HN 0.270 nan 8.240 nan 0.000 0.503 66 V N 0.169 119.806 119.914 -0.463 0.000 2.407 66 V HA 0.165 4.285 4.120 0.000 0.000 0.245 66 V C 1.422 176.949 176.094 -0.944 0.000 1.041 66 V CA 0.706 62.417 62.300 -0.981 0.000 1.040 66 V CB -0.709 30.531 31.823 -0.970 0.000 0.671 66 V HN 0.459 nan 8.190 nan 0.000 0.455 72 R N 0.598 121.113 120.500 0.025 0.000 2.377 72 R HA 0.076 4.416 4.340 0.000 0.000 0.207 72 R C 1.296 177.360 176.300 -0.392 0.000 1.075 72 R CA 0.276 56.044 56.100 -0.553 0.000 1.035 72 R CB -1.331 27.768 30.300 -2.003 0.000 0.857 72 R HN 0.581 nan 8.270 nan 0.000 0.475 73 C N -0.300 118.897 119.300 -0.172 0.000 2.432 73 C HA -0.008 4.452 4.460 0.000 0.000 0.282 73 C C 1.073 175.823 174.990 -0.399 0.000 1.388 73 C CA 0.067 58.945 59.018 -0.234 0.000 1.777 73 C CB -1.060 26.356 27.740 -0.540 0.000 1.882 73 C HN 0.245 nan 8.230 nan 0.000 0.520 74 F N 1.549 121.437 119.950 -0.104 0.000 2.733 74 F HA 0.220 4.747 4.527 0.000 0.000 0.344 74 F C 0.712 176.457 175.800 -0.090 0.000 1.179 74 F CA 0.382 58.340 58.000 -0.071 0.000 1.316 74 F CB -0.377 38.604 39.000 -0.031 0.000 1.577 74 F HN 0.027 nan 8.300 nan 0.000 0.591 75 T N 0.530 115.086 114.554 0.003 0.000 2.916 75 T HA 0.601 4.951 4.350 0.000 0.000 0.298 75 T C -0.329 174.355 174.700 -0.028 0.000 1.031 75 T CA -0.803 61.262 62.100 -0.058 0.000 0.993 75 T CB 1.785 70.614 68.868 -0.064 0.000 1.045 75 T HN 0.231 nan 8.240 nan 0.000 0.454 76 A N 3.089 125.834 122.820 -0.126 0.000 2.376 76 A HA 0.575 4.895 4.320 0.000 0.000 0.298 76 A C -0.958 176.555 177.584 -0.119 0.000 1.271 76 A CA -0.094 51.919 52.037 -0.040 0.000 0.926 76 A CB -0.477 18.501 19.000 -0.035 0.000 1.141 76 A HN 0.796 nan 8.150 nan 0.000 0.539 77 Y N 2.940 123.252 120.300 0.020 0.000 2.361 77 Y HA 0.431 4.981 4.550 0.000 0.000 0.332 77 Y C -1.773 174.153 175.900 0.043 0.000 1.101 77 Y CA -1.941 56.168 58.100 0.016 0.000 1.137 77 Y CB 1.338 39.816 38.460 0.029 0.000 1.207 77 Y HN 0.535 nan 8.280 nan 0.000 0.463 78 P HA -0.019 nan 4.420 nan 0.000 0.265 78 P C 0.783 178.172 177.300 0.148 0.000 1.193 78 P CA 0.179 63.358 63.100 0.131 0.000 0.765 78 P CB 0.634 32.395 31.700 0.100 0.000 0.823 79 T N -1.285 113.340 114.554 0.119 0.000 2.897 79 T HA -0.186 4.164 4.350 0.000 0.000 0.271 79 T C 1.527 176.273 174.700 0.077 0.000 1.084 79 T CA 1.659 63.819 62.100 0.101 0.000 1.123 79 T CB -0.817 68.095 68.868 0.073 0.000 0.865 79 T HN 0.444 nan 8.240 nan 0.000 0.496 80 S N 1.509 117.252 115.700 0.071 0.000 2.362 80 S HA 0.141 4.611 4.470 0.000 0.000 0.221 80 S C 1.100 175.727 174.600 0.044 0.000 1.032 80 S CA 0.028 58.259 58.200 0.052 0.000 0.973 80 S CB -0.699 62.529 63.200 0.047 0.000 0.849 80 S HN 0.692 nan 8.310 nan 0.000 0.465 81 M N 3.754 123.389 119.600 0.058 0.000 2.252 81 M HA 0.247 4.727 4.480 0.000 0.000 0.348 81 M C -2.728 173.565 176.300 -0.011 0.000 1.334 81 M CA -1.640 53.683 55.300 0.037 0.000 1.071 81 M CB 0.299 32.947 32.600 0.080 0.000 1.763 81 M HN -0.051 nan 8.290 nan 0.000 0.452 82 P HA 0.036 nan 4.420 nan 0.000 0.267 82 P C -1.396 175.758 177.300 -0.242 0.000 1.209 82 P CA 0.185 63.228 63.100 -0.094 0.000 0.763 82 P CB 0.326 31.992 31.700 -0.058 0.000 0.816 83 D N 2.517 122.748 120.400 -0.282 0.000 2.467 83 D HA 0.023 4.663 4.640 0.000 0.000 0.220 83 D C 0.668 176.782 176.300 -0.309 0.000 1.103 83 D CA -0.553 53.125 54.000 -0.536 0.000 0.886 83 D CB 0.075 40.657 40.800 -0.362 0.000 1.025 83 D HN 0.309 nan 8.370 nan 0.000 0.514 84 Y N 3.894 123.887 120.300 -0.511 0.000 2.207 84 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 84 Y C 1.126 176.714 175.900 -0.518 0.000 1.156 84 Y CA 1.776 59.552 58.100 -0.539 0.000 1.182 84 Y CB -0.092 37.919 38.460 -0.748 0.000 0.979 84 Y HN 0.358 nan 8.280 nan 0.000 0.521 85 F N -0.052 119.863 119.950 -0.059 0.000 2.149 85 F HA -0.070 4.457 4.527 0.000 0.000 0.294 85 F C 2.304 178.159 175.800 0.092 0.000 1.095 85 F CA 1.390 59.396 58.000 0.010 0.000 1.276 85 F CB -0.593 38.461 39.000 0.089 0.000 1.023 85 F HN -0.229 nan 8.300 nan 0.000 0.480 86 K N 0.274 120.793 120.400 0.198 0.000 2.097 86 K HA -0.193 4.127 4.320 0.000 0.000 0.206 86 K C 1.934 178.646 176.600 0.187 0.000 1.049 86 K CA 1.420 57.820 56.287 0.189 0.000 0.933 86 K CB -0.371 32.169 32.500 0.067 0.000 0.717 86 K HN 0.408 nan 8.250 nan 0.000 0.442 87 Q N -0.107 119.711 119.800 0.029 0.000 2.291 87 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 87 Q C 1.866 177.808 176.000 -0.097 0.000 0.970 87 Q CA 0.888 56.674 55.803 -0.030 0.000 0.876 87 Q CB 0.015 28.677 28.738 -0.127 0.000 0.935 87 Q HN 0.304 nan 8.270 nan 0.000 0.455 88 A N 0.072 122.792 122.820 -0.167 0.000 2.168 88 A HA 0.011 4.331 4.320 0.000 0.000 0.215 88 A C 0.301 177.578 177.584 -0.512 0.000 1.152 88 A CA 0.499 52.294 52.037 -0.404 0.000 0.716 88 A CB -0.007 18.648 19.000 -0.574 0.000 0.794 88 A HN 0.142 nan 8.150 nan 0.000 0.465 89 F N -1.060 118.876 119.950 -0.022 0.000 2.440 89 F HA 0.426 4.953 4.527 -0.000 0.000 0.328 89 F C -1.292 174.428 175.800 -0.133 0.000 1.070 89 F CA -2.125 55.861 58.000 -0.023 0.000 1.011 89 F CB 1.123 40.183 39.000 0.101 0.000 1.226 89 F HN -0.126 nan 8.300 nan 0.000 0.491 90 P HA 0.006 nan 4.420 nan 0.000 0.245 90 P C 0.138 177.373 177.300 -0.108 0.000 1.212 90 P CA 0.784 63.828 63.100 -0.094 0.000 0.774 90 P CB 0.013 31.410 31.700 -0.505 0.000 0.999 91 D N 0.404 120.670 120.400 -0.223 0.000 2.133 91 D HA 0.076 4.716 4.640 0.000 0.000 0.195 91 D C 1.310 177.459 176.300 -0.251 0.000 0.997 91 D CA 2.118 55.987 54.000 -0.220 0.000 0.840 91 D CB -0.447 40.219 40.800 -0.224 0.000 0.947 91 D HN 0.316 nan 8.370 nan 0.000 0.452 92 G N -1.252 107.224 108.800 -0.541 0.000 2.440 92 G HA2 0.135 4.095 3.960 0.000 0.000 0.684 92 G HA3 0.135 4.095 3.960 0.000 0.000 0.684 92 G C -1.216 173.378 174.900 -0.509 0.000 1.309 92 G CA -0.710 44.073 45.100 -0.527 0.000 0.931 92 G HN 0.020 nan 8.290 nan 0.000 0.612 93 M N -0.254 119.198 119.600 -0.247 0.000 2.575 93 M HA 0.654 5.134 4.480 0.000 0.000 0.284 93 M C -0.433 175.896 176.300 0.048 0.000 1.253 93 M CA -0.839 54.394 55.300 -0.112 0.000 0.861 93 M CB 2.706 35.315 32.600 0.014 0.000 1.733 93 M HN 0.621 nan 8.290 nan 0.000 0.462 94 S N 0.273 115.959 115.700 -0.023 0.000 2.526 94 S HA 0.752 5.222 4.470 0.000 0.000 0.293 94 S C -1.752 172.756 174.600 -0.153 0.000 1.092 94 S CA -0.616 57.563 58.200 -0.035 0.000 0.980 94 S CB 1.383 64.537 63.200 -0.077 0.000 1.048 94 S HN 0.517 nan 8.310 nan 0.000 0.483 95 Y N 0.743 120.652 120.300 -0.652 0.000 2.499 95 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 95 Y C 0.106 175.453 175.900 -0.922 0.000 0.987 95 Y CA -0.895 56.609 58.100 -0.993 0.000 1.044 95 Y CB 1.862 39.096 38.460 -2.043 0.000 1.245 95 Y HN 0.545 nan 8.280 nan 0.000 0.461 96 E N 2.653 122.497 120.200 -0.593 0.000 2.260 96 E HA 0.411 4.761 4.350 0.000 0.000 0.266 96 E C -1.312 175.076 176.600 -0.354 0.000 0.887 96 E CA -0.919 55.271 56.400 -0.351 0.000 0.777 96 E CB 2.709 32.265 29.700 -0.240 0.000 1.205 96 E HN 0.442 nan 8.360 nan 0.000 0.414 97 R N 1.861 122.256 120.500 -0.175 0.000 2.575 97 R HA 0.448 4.788 4.340 0.000 0.000 0.293 97 R C -1.217 174.887 176.300 -0.327 0.000 0.983 97 R CA -0.334 55.586 56.100 -0.300 0.000 0.887 97 R CB 1.767 31.896 30.300 -0.284 0.000 1.184 97 R HN 0.381 nan 8.270 nan 0.000 0.445 98 T N 4.495 118.828 114.554 -0.369 0.000 2.794 98 T HA 0.449 4.800 4.350 0.000 0.000 0.280 98 T C -1.027 173.435 174.700 -0.398 0.000 0.987 98 T CA -0.157 61.803 62.100 -0.233 0.000 0.993 98 T CB 0.461 69.285 68.868 -0.074 0.000 0.939 98 T HN 0.296 nan 8.240 nan 0.000 0.449 99 F N 1.897 121.774 119.950 -0.121 0.000 2.403 99 F HA 0.354 4.881 4.527 0.000 0.000 0.355 99 F C 0.772 176.486 175.800 -0.144 0.000 1.119 99 F CA -0.857 57.032 58.000 -0.185 0.000 1.007 99 F CB 1.415 40.335 39.000 -0.134 0.000 1.194 99 F HN 0.352 nan 8.300 nan 0.000 0.443 100 T N 3.528 118.059 114.554 -0.038 0.000 2.853 100 T HA 0.318 4.668 4.350 0.000 0.000 0.317 100 T C -0.544 174.087 174.700 -0.115 0.000 1.059 100 T CA -0.453 61.624 62.100 -0.037 0.000 0.954 100 T CB -0.303 68.542 68.868 -0.038 0.000 0.994 100 T HN 0.200 nan 8.240 nan 0.000 0.479 101 Y N 2.005 122.299 120.300 -0.010 0.000 2.336 101 Y HA 0.139 4.689 4.550 0.000 0.000 0.331 101 Y C 1.969 177.813 175.900 -0.092 0.000 1.211 101 Y CA -0.837 57.205 58.100 -0.097 0.000 1.346 101 Y CB 0.750 39.181 38.460 -0.048 0.000 1.271 101 Y HN 0.684 nan 8.280 nan 0.000 0.538 102 E N 0.006 120.219 120.200 0.022 0.000 2.265 102 E HA -0.209 4.141 4.350 0.000 0.000 0.196 102 E C 0.095 176.784 176.600 0.149 0.000 0.996 102 E CA 1.510 57.951 56.400 0.069 0.000 0.832 102 E CB -0.174 29.558 29.700 0.054 0.000 0.756 102 E HN 0.758 nan 8.360 nan 0.000 0.491 103 D N -0.595 119.957 120.400 0.253 0.000 2.427 103 D HA 0.170 4.810 4.640 0.000 0.000 0.224 103 D C 1.168 177.519 176.300 0.085 0.000 1.157 103 D CA 0.181 54.296 54.000 0.191 0.000 0.828 103 D CB 0.493 41.441 40.800 0.246 0.000 0.974 103 D HN 0.324 nan 8.370 nan 0.000 0.498 104 G N -0.790 108.031 108.800 0.034 0.000 2.213 104 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 104 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 104 G C 0.682 175.472 174.900 -0.183 0.000 0.991 104 G CA -0.170 44.901 45.100 -0.048 0.000 0.629 104 G HN 0.790 nan 8.290 nan 0.000 0.517 105 G N -0.454 108.154 108.800 -0.320 0.000 2.442 105 G HA2 0.601 4.561 3.960 0.000 0.000 0.249 105 G HA3 0.601 4.561 3.960 0.000 0.000 0.249 105 G C -0.398 174.130 174.900 -0.619 0.000 1.263 105 G CA 0.485 44.959 45.100 -1.044 0.000 0.846 105 G HN 1.078 nan 8.290 nan 0.000 0.555 106 V N 0.955 120.509 119.914 -0.600 0.000 2.760 106 V HA 0.793 4.913 4.120 0.000 0.000 0.309 106 V C 0.083 176.174 176.094 -0.005 0.000 1.077 106 V CA -0.615 61.610 62.300 -0.124 0.000 0.910 106 V CB 1.669 33.440 31.823 -0.087 0.000 1.008 106 V HN 1.219 nan 8.190 nan 0.000 0.424 107 A N 2.657 125.588 122.820 0.186 0.000 2.414 107 A HA 0.969 5.289 4.320 0.000 0.000 0.306 107 A C -0.279 177.327 177.584 0.037 0.000 1.054 107 A CA -0.494 51.562 52.037 0.031 0.000 0.724 107 A CB 2.005 20.987 19.000 -0.030 0.000 1.267 107 A HN 0.952 nan 8.150 nan 0.000 0.418 108 T N -0.882 113.580 114.554 -0.152 0.000 2.876 108 T HA 0.865 5.215 4.350 0.000 0.000 0.289 108 T C -0.415 174.215 174.700 -0.116 0.000 1.014 108 T CA -0.141 61.931 62.100 -0.047 0.000 0.986 108 T CB 1.748 70.611 68.868 -0.008 0.000 1.021 108 T HN 2.016 nan 8.240 nan 0.000 0.458 109 A N 1.838 124.704 122.820 0.076 0.000 2.520 109 A HA 0.891 5.211 4.320 0.000 0.000 0.298 109 A C -0.344 177.474 177.584 0.390 0.000 1.051 109 A CA -0.866 51.311 52.037 0.234 0.000 0.690 109 A CB 1.581 20.830 19.000 0.415 0.000 1.281 109 A HN 1.635 nan 8.150 nan 0.000 0.402 110 S N 0.322 116.278 115.700 0.425 0.000 2.548 110 S HA 0.876 5.346 4.470 0.000 0.000 0.276 110 S C -0.947 173.952 174.600 0.498 0.000 1.129 110 S CA -0.556 57.838 58.200 0.324 0.000 0.931 110 S CB 0.761 64.020 63.200 0.099 0.000 1.068 110 S HN 1.864 nan 8.310 nan 0.000 0.480 111 W N -0.664 120.661 121.300 0.041 0.000 3.137 111 W HA 0.874 5.534 4.660 0.000 0.000 0.324 111 W C -0.848 175.677 176.519 0.009 0.000 1.253 111 W CA -0.532 56.803 57.345 -0.016 0.000 1.183 111 W CB 0.464 29.831 29.460 -0.154 0.000 1.424 111 W HN 0.889 nan 8.180 nan 0.000 0.566 112 E N 2.014 122.310 120.200 0.159 0.000 2.248 112 E HA 0.750 5.100 4.350 0.000 0.000 0.267 112 E C -1.640 175.053 176.600 0.155 0.000 0.877 112 E CA -1.205 55.264 56.400 0.115 0.000 0.759 112 E CB 2.094 31.864 29.700 0.117 0.000 1.182 112 E HN 0.619 nan 8.360 nan 0.000 0.418 113 I N 2.085 122.789 120.570 0.224 0.000 2.406 113 I HA 0.556 4.726 4.170 0.000 0.000 0.290 113 I C 0.192 176.584 176.117 0.457 0.000 0.999 113 I CA -0.836 60.674 61.300 0.350 0.000 1.124 113 I CB 2.073 40.341 38.000 0.446 0.000 1.289 113 I HN 0.636 nan 8.210 nan 0.000 0.441 114 S N 6.395 122.359 115.700 0.439 0.000 2.638 114 S HA 0.874 5.344 4.470 0.000 0.000 0.302 114 S C -0.996 173.863 174.600 0.431 0.000 1.096 114 S CA -0.823 57.623 58.200 0.409 0.000 0.953 114 S CB 2.615 65.950 63.200 0.225 0.000 1.107 114 S HN 0.485 nan 8.310 nan 0.000 0.503 115 L N 0.230 121.645 121.223 0.320 0.000 2.431 115 L HA 0.739 5.079 4.340 0.000 0.000 0.266 115 L C -1.533 175.359 176.870 0.036 0.000 0.978 115 L CA -0.335 54.561 54.840 0.094 0.000 0.822 115 L CB 1.877 43.944 42.059 0.014 0.000 1.310 115 L HN 0.876 nan 8.230 nan 0.000 0.409 116 K N 3.959 124.346 120.400 -0.022 0.000 2.578 116 K HA 0.696 5.016 4.320 0.000 0.000 0.250 116 K C 0.235 176.820 176.600 -0.026 0.000 0.955 116 K CA -0.061 56.226 56.287 0.000 0.000 0.825 116 K CB 1.674 34.185 32.500 0.019 0.000 1.151 116 K HN 0.985 nan 8.250 nan 0.000 0.432 117 G N 3.057 111.860 108.800 0.006 0.000 2.622 117 G HA2 -0.397 3.563 3.960 0.000 0.000 0.307 117 G HA3 -0.397 3.563 3.960 0.000 0.000 0.307 117 G C 0.243 175.103 174.900 -0.067 0.000 1.226 117 G CA 0.603 45.702 45.100 -0.002 0.000 0.997 117 G HN 0.770 nan 8.290 nan 0.000 0.551 118 N N 0.369 119.024 118.700 -0.075 0.000 2.276 118 N HA 0.237 4.977 4.740 0.000 0.000 0.212 118 N C 0.354 175.765 175.510 -0.166 0.000 1.127 118 N CA 0.806 53.784 53.050 -0.120 0.000 0.834 118 N CB -0.185 38.275 38.487 -0.045 0.000 1.014 118 N HN 0.967 nan 8.380 nan 0.000 0.491 119 C N 0.764 119.965 119.300 -0.166 0.000 2.322 119 C HA 0.617 5.077 4.460 0.000 0.000 0.324 119 C C -0.652 174.249 174.990 -0.149 0.000 1.284 119 C CA -1.124 57.824 59.018 -0.117 0.000 1.606 119 C CB -1.213 26.508 27.740 -0.032 0.000 2.251 119 C HN 0.282 nan 8.230 nan 0.000 0.502 120 F N 3.984 123.941 119.950 0.012 0.000 2.411 120 F HA 0.403 4.931 4.527 0.000 0.000 0.350 120 F C 0.815 176.620 175.800 0.008 0.000 1.114 120 F CA 0.045 58.053 58.000 0.015 0.000 1.135 120 F CB 0.968 39.994 39.000 0.044 0.000 1.120 120 F HN 0.562 nan 8.300 nan 0.000 0.495 121 E N 2.563 122.921 120.200 0.262 0.000 2.151 121 E HA 0.133 4.483 4.350 0.000 0.000 0.275 121 E C -0.967 175.794 176.600 0.269 0.000 0.936 121 E CA -0.644 55.869 56.400 0.188 0.000 0.777 121 E CB 1.245 31.045 29.700 0.167 0.000 1.108 121 E HN 0.427 nan 8.360 nan 0.000 0.401 122 H N 2.386 121.523 119.070 0.112 0.000 2.587 122 H HA 0.235 4.791 4.556 0.000 0.000 0.325 122 H C -1.469 174.054 175.328 0.324 0.000 1.012 122 H CA -0.391 55.798 56.048 0.234 0.000 1.213 122 H CB 1.058 30.919 29.762 0.165 0.000 1.431 122 H HN 0.155 nan 8.280 nan 0.000 0.492 123 K N 3.618 124.249 120.400 0.384 0.000 2.394 123 K HA 0.507 4.827 4.320 0.000 0.000 0.260 123 K C -0.961 175.868 176.600 0.381 0.000 0.967 123 K CA -0.434 56.095 56.287 0.403 0.000 0.855 123 K CB 0.776 33.453 32.500 0.296 0.000 1.101 123 K HN 0.883 nan 8.250 nan 0.000 0.433 124 S N 0.911 116.855 115.700 0.407 0.000 2.634 124 S HA 0.745 5.215 4.470 0.000 0.000 0.296 124 S C -0.298 174.449 174.600 0.245 0.000 1.104 124 S CA -0.617 57.784 58.200 0.335 0.000 0.920 124 S CB 1.812 65.159 63.200 0.245 0.000 1.111 124 S HN 0.858 nan 8.310 nan 0.000 0.493 125 T N -0.600 114.097 114.554 0.238 0.000 2.848 125 T HA 0.719 5.069 4.350 0.000 0.000 0.285 125 T C -1.200 173.634 174.700 0.224 0.000 0.995 125 T CA -0.556 61.654 62.100 0.182 0.000 0.970 125 T CB 0.871 69.822 68.868 0.139 0.000 0.976 125 T HN 0.681 nan 8.240 nan 0.000 0.441 126 F N 2.589 122.550 119.950 0.018 0.000 2.547 126 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 126 F C -0.690 175.168 175.800 0.097 0.000 1.121 126 F CA -0.624 57.400 58.000 0.040 0.000 0.911 126 F CB 1.735 40.719 39.000 -0.026 0.000 1.179 126 F HN 0.868 nan 8.300 nan 0.000 0.443 127 H N 3.669 122.483 119.070 -0.427 0.000 2.934 127 H HA 0.528 5.084 4.556 0.000 0.000 0.340 127 H C -1.166 173.998 175.328 -0.274 0.000 1.008 127 H CA -0.722 55.205 56.048 -0.201 0.000 1.317 127 H CB 1.688 31.379 29.762 -0.119 0.000 1.670 127 H HN 0.905 nan 8.280 nan 0.000 0.516 128 G N 3.271 111.858 108.800 -0.354 0.000 2.513 128 G HA2 0.547 4.507 3.960 0.000 0.000 0.317 128 G HA3 0.547 4.507 3.960 0.000 0.000 0.317 128 G C -0.826 173.991 174.900 -0.139 0.000 1.277 128 G CA -0.376 44.676 45.100 -0.081 0.000 0.955 128 G HN 0.531 nan 8.290 nan 0.000 0.484 129 V N -0.591 119.284 119.914 -0.064 0.000 3.159 129 V HA 0.683 4.803 4.120 0.000 0.000 0.308 129 V C 0.291 176.303 176.094 -0.137 0.000 1.190 129 V CA -1.152 61.094 62.300 -0.091 0.000 1.037 129 V CB 1.852 33.580 31.823 -0.158 0.000 1.060 129 V HN 0.771 nan 8.190 nan 0.000 0.437 130 N N -0.581 118.077 118.700 -0.070 0.000 2.741 130 N HA -0.187 4.553 4.740 0.000 0.000 0.251 130 N C -0.613 174.803 175.510 -0.157 0.000 1.112 130 N CA 1.224 54.209 53.050 -0.108 0.000 0.750 130 N CB -1.337 37.072 38.487 -0.130 0.000 1.119 130 N HN 0.763 nan 8.380 nan 0.000 0.561 131 F N 1.344 121.271 119.950 -0.038 0.000 2.456 131 F HA 0.279 4.806 4.527 0.000 0.000 0.358 131 F C -1.371 174.413 175.800 -0.027 0.000 1.095 131 F CA -1.645 56.331 58.000 -0.041 0.000 1.216 131 F CB 0.410 39.354 39.000 -0.094 0.000 1.125 131 F HN -0.174 nan 8.300 nan 0.000 0.549 132 P HA -0.002 nan 4.420 nan 0.000 0.265 132 P C 0.084 177.425 177.300 0.068 0.000 1.193 132 P CA 0.206 63.350 63.100 0.073 0.000 0.765 132 P CB 0.855 32.582 31.700 0.045 0.000 0.823 133 A N 3.709 126.560 122.820 0.051 0.000 2.024 133 A HA -0.187 4.133 4.320 0.000 0.000 0.220 133 A C 1.292 178.883 177.584 0.012 0.000 1.164 133 A CA 2.012 54.074 52.037 0.041 0.000 0.643 133 A CB -0.803 18.222 19.000 0.040 0.000 0.806 133 A HN 0.639 nan 8.150 nan 0.000 0.451 134 D N -1.460 118.941 120.400 0.001 0.000 2.462 134 D HA 0.272 4.912 4.640 0.000 0.000 0.221 134 D C 0.741 177.012 176.300 -0.048 0.000 1.173 134 D CA 0.416 54.403 54.000 -0.022 0.000 0.831 134 D CB -0.683 40.107 40.800 -0.017 0.000 1.001 134 D HN 0.228 nan 8.370 nan 0.000 0.499 135 G N 1.393 110.162 108.800 -0.051 0.000 2.563 135 G HA2 0.327 4.287 3.960 0.000 0.000 0.283 135 G HA3 0.327 4.287 3.960 0.000 0.000 0.283 135 G C -1.422 173.362 174.900 -0.193 0.000 1.309 135 G CA -1.012 44.018 45.100 -0.116 0.000 1.022 135 G HN -0.109 nan 8.290 nan 0.000 0.501 136 P HA -0.080 nan 4.420 nan 0.000 0.218 136 P C 1.978 179.095 177.300 -0.306 0.000 1.149 136 P CA 0.522 63.400 63.100 -0.371 0.000 0.817 136 P CB 0.047 31.400 31.700 -0.578 0.000 0.785 137 V N -0.046 119.678 119.914 -0.316 0.000 2.244 137 V HA -0.210 3.910 4.120 0.000 0.000 0.244 137 V C 2.570 178.529 176.094 -0.224 0.000 1.042 137 V CA 1.845 63.965 62.300 -0.301 0.000 1.006 137 V CB -1.134 30.374 31.823 -0.525 0.000 0.641 137 V HN 0.023 nan 8.190 nan 0.000 0.446 138 M N 0.048 119.545 119.600 -0.172 0.000 2.296 138 M HA -0.017 4.463 4.480 0.000 0.000 0.265 138 M C 2.029 178.265 176.300 -0.107 0.000 1.064 138 M CA 1.839 57.073 55.300 -0.110 0.000 1.109 138 M CB -1.425 31.147 32.600 -0.047 0.000 1.396 138 M HN 0.404 nan 8.290 nan 0.000 0.430 139 A N -0.200 122.551 122.820 -0.114 0.000 2.275 139 A HA 0.088 4.408 4.320 0.000 0.000 0.212 139 A C 0.764 178.276 177.584 -0.120 0.000 1.201 139 A CA -0.051 51.923 52.037 -0.105 0.000 0.843 139 A CB -0.375 18.567 19.000 -0.096 0.000 0.873 139 A HN 0.516 nan 8.150 nan 0.000 0.492 140 K N -0.377 119.938 120.400 -0.141 0.000 3.257 140 K HA -0.155 4.165 4.320 0.000 0.000 0.270 140 K C 0.050 176.574 176.600 -0.127 0.000 0.984 140 K CA 0.859 57.060 56.287 -0.143 0.000 0.739 140 K CB -0.840 31.570 32.500 -0.149 0.000 1.351 140 K HN 0.431 nan 8.250 nan 0.000 0.463 141 K N -0.176 120.142 120.400 -0.136 0.000 2.372 141 K HA 0.011 4.331 4.320 0.000 0.000 0.200 141 K C 0.858 177.391 176.600 -0.111 0.000 1.022 141 K CA 0.535 56.752 56.287 -0.118 0.000 1.125 141 K CB 0.661 33.088 32.500 -0.122 0.000 0.855 141 K HN 0.544 nan 8.250 nan 0.000 0.524 142 T N -1.171 113.310 114.554 -0.122 0.000 2.918 142 T HA 0.207 4.557 4.350 0.000 0.000 0.283 142 T C 1.286 175.929 174.700 -0.095 0.000 1.001 142 T CA -0.342 61.690 62.100 -0.113 0.000 1.041 142 T CB 1.707 70.486 68.868 -0.147 0.000 1.028 142 T HN 0.127 nan 8.240 nan 0.000 0.511 143 T N -1.673 112.831 114.554 -0.083 0.000 2.999 143 T HA 0.589 4.939 4.350 0.000 0.000 0.247 143 T C 1.014 175.683 174.700 -0.052 0.000 1.012 143 T CA 0.315 62.381 62.100 -0.056 0.000 1.048 143 T CB -0.065 68.784 68.868 -0.031 0.000 1.020 143 T HN 1.523 nan 8.240 nan 0.000 0.478 144 G N -0.378 108.364 108.800 -0.097 0.000 2.336 144 G HA2 0.364 4.324 3.960 0.000 0.000 0.300 144 G HA3 0.364 4.324 3.960 0.000 0.000 0.300 144 G C -2.087 172.742 174.900 -0.118 0.000 1.375 144 G CA -1.298 43.750 45.100 -0.086 0.000 0.885 144 G HN 0.267 nan 8.290 nan 0.000 0.599 145 W N 0.585 121.973 121.300 0.146 0.000 2.272 145 W HA 0.516 5.176 4.660 0.000 0.000 0.318 145 W C 0.384 176.983 176.519 0.134 0.000 1.255 145 W CA 0.111 57.554 57.345 0.163 0.000 1.200 145 W CB 0.932 30.496 29.460 0.173 0.000 1.170 145 W HN 0.493 nan 8.180 nan 0.000 0.549 146 D N 2.855 123.483 120.400 0.380 0.000 2.357 146 D HA 0.188 4.828 4.640 0.000 0.000 0.242 146 D C -2.034 174.413 176.300 0.246 0.000 1.153 146 D CA -1.363 52.791 54.000 0.258 0.000 0.918 146 D CB 0.433 41.376 40.800 0.237 0.000 1.181 146 D HN -0.064 nan 8.370 nan 0.000 0.435 147 P HA 0.126 nan 4.420 nan 0.000 0.266 147 P C -1.018 176.350 177.300 0.114 0.000 1.195 147 P CA -0.106 63.059 63.100 0.109 0.000 0.768 147 P CB 0.593 32.340 31.700 0.080 0.000 0.838 148 S N 1.116 116.810 115.700 -0.010 0.000 2.599 148 S HA 0.713 5.183 4.470 0.000 0.000 0.287 148 S C -1.216 173.285 174.600 -0.164 0.000 1.105 148 S CA -0.723 57.499 58.200 0.037 0.000 0.899 148 S CB 0.986 64.177 63.200 -0.015 0.000 1.100 148 S HN 0.093 nan 8.310 nan 0.000 0.482 149 F N 1.167 121.134 119.950 0.028 0.000 2.359 149 F HA 0.436 4.963 4.527 0.000 0.000 0.369 149 F C 0.497 176.301 175.800 0.006 0.000 1.084 149 F CA -0.600 57.423 58.000 0.039 0.000 1.096 149 F CB 1.286 40.322 39.000 0.060 0.000 1.335 149 F HN 0.785 nan 8.300 nan 0.000 0.457 150 E N 3.399 123.648 120.200 0.082 0.000 2.223 150 E HA 0.126 4.476 4.350 0.000 0.000 0.282 150 E C -0.383 176.247 176.600 0.050 0.000 1.046 150 E CA -0.714 55.719 56.400 0.054 0.000 0.857 150 E CB 0.742 30.469 29.700 0.045 0.000 1.055 150 E HN 0.350 nan 8.360 nan 0.000 0.409 151 K N 5.253 125.680 120.400 0.046 0.000 2.312 151 K HA 0.130 4.450 4.320 0.000 0.000 0.287 151 K C -0.649 175.923 176.600 -0.046 0.000 1.062 151 K CA -0.124 56.168 56.287 0.008 0.000 0.934 151 K CB 0.528 33.044 32.500 0.026 0.000 1.027 151 K HN 0.444 nan 8.250 nan 0.000 0.478 152 M N 4.292 123.786 119.600 -0.177 0.000 2.180 152 M HA 0.245 4.725 4.480 0.000 0.000 0.350 152 M C -0.412 175.778 176.300 -0.183 0.000 1.125 152 M CA -0.451 54.697 55.300 -0.253 0.000 1.031 152 M CB 0.961 33.163 32.600 -0.663 0.000 1.623 152 M HN 0.856 nan 8.290 nan 0.000 0.451 153 T N 0.134 114.627 114.554 -0.101 0.000 2.906 153 T HA 0.736 5.086 4.350 0.000 0.000 0.295 153 T C -0.541 174.110 174.700 -0.082 0.000 1.061 153 T CA -0.815 61.248 62.100 -0.061 0.000 1.000 153 T CB 1.867 70.720 68.868 -0.025 0.000 1.103 153 T HN 0.314 nan 8.240 nan 0.000 0.486 154 V N 1.638 121.512 119.914 -0.067 0.000 2.432 154 V HA 0.574 4.694 4.120 0.000 0.000 0.275 154 V C 0.186 176.245 176.094 -0.058 0.000 1.043 154 V CA -0.583 61.663 62.300 -0.089 0.000 0.925 154 V CB 0.697 32.478 31.823 -0.069 0.000 0.985 154 V HN 1.213 nan 8.190 nan 0.000 0.466 155 C N 4.061 123.323 119.300 -0.064 0.000 2.516 155 C HA 0.636 5.096 4.460 0.000 0.000 0.338 155 C C 0.513 175.480 174.990 -0.038 0.000 1.132 155 C CA 0.106 59.101 59.018 -0.038 0.000 1.310 155 C CB 0.337 28.066 27.740 -0.019 0.000 1.898 155 C HN 1.300 nan 8.230 nan 0.000 0.452 156 D N 2.894 123.277 120.400 -0.029 0.000 2.737 156 D HA 0.190 4.830 4.640 0.000 0.000 0.238 156 D C 1.814 178.098 176.300 -0.028 0.000 1.157 156 D CA 1.917 55.901 54.000 -0.026 0.000 0.694 156 D CB -1.743 39.043 40.800 -0.024 0.000 1.021 156 D HN 2.864 nan 8.370 nan 0.000 0.420 157 G N -1.512 107.273 108.800 -0.025 0.000 2.228 157 G HA2 0.004 3.964 3.960 0.000 0.000 0.270 157 G HA3 0.004 3.964 3.960 0.000 0.000 0.270 157 G C 0.684 175.582 174.900 -0.003 0.000 0.976 157 G CA 1.328 46.420 45.100 -0.014 0.000 0.636 157 G HN 2.448 nan 8.290 nan 0.000 0.542 158 I N -3.002 117.546 120.570 -0.036 0.000 3.108 158 I HA 0.908 5.078 4.170 0.000 0.000 0.312 158 I C -0.317 175.682 176.117 -0.197 0.000 1.095 158 I CA -1.933 59.340 61.300 -0.045 0.000 1.000 158 I CB 1.670 39.651 38.000 -0.031 0.000 1.229 158 I HN 0.013 nan 8.210 nan 0.000 0.454 159 L N 3.028 124.010 121.223 -0.402 0.000 2.289 159 L HA 0.582 4.922 4.340 0.000 0.000 0.285 159 L C -0.665 176.123 176.870 -0.138 0.000 1.049 159 L CA 0.014 54.571 54.840 -0.472 0.000 0.804 159 L CB 0.682 42.078 42.059 -1.105 0.000 1.195 159 L HN 0.540 nan 8.230 nan 0.000 0.428 160 K N 3.295 123.645 120.400 -0.083 0.000 2.203 160 K HA 0.781 5.101 4.320 0.000 0.000 0.251 160 K C -0.408 176.219 176.600 0.045 0.000 0.944 160 K CA -0.614 55.637 56.287 -0.060 0.000 0.829 160 K CB 1.919 34.394 32.500 -0.042 0.000 1.125 160 K HN 0.761 nan 8.250 nan 0.000 0.430 161 G N 1.458 110.284 108.800 0.042 0.000 2.590 161 G HA2 0.492 4.452 3.960 0.000 0.000 0.310 161 G HA3 0.492 4.452 3.960 0.000 0.000 0.310 161 G C -1.170 173.762 174.900 0.054 0.000 1.347 161 G CA -0.433 44.757 45.100 0.150 0.000 0.963 161 G HN 0.431 nan 8.290 nan 0.000 0.494 162 D N 0.492 120.941 120.400 0.082 0.000 2.787 162 D HA 0.546 5.186 4.640 0.000 0.000 0.246 162 D C -1.277 175.054 176.300 0.053 0.000 1.150 162 D CA -0.319 53.739 54.000 0.098 0.000 0.864 162 D CB 3.058 43.923 40.800 0.109 0.000 1.481 162 D HN 0.354 nan 8.370 nan 0.000 0.509 163 V N 1.177 121.102 119.914 0.019 0.000 3.023 163 V HA 0.263 4.383 4.120 0.000 0.000 0.294 163 V C -1.274 174.732 176.094 -0.146 0.000 1.324 163 V CA -0.339 61.926 62.300 -0.058 0.000 0.979 163 V CB 2.411 34.169 31.823 -0.108 0.000 1.093 163 V HN 0.561 nan 8.190 nan 0.000 0.434 164 T N 6.074 120.563 114.554 -0.110 0.000 2.762 164 T HA 0.745 5.095 4.350 0.000 0.000 0.303 164 T C 0.130 174.690 174.700 -0.234 0.000 0.977 164 T CA 0.511 62.507 62.100 -0.173 0.000 0.961 164 T CB 0.907 69.727 68.868 -0.081 0.000 0.944 164 T HN 1.179 nan 8.240 nan 0.000 0.481 165 A N 3.315 125.878 122.820 -0.427 0.000 2.281 165 A HA 0.914 5.234 4.320 0.000 0.000 0.329 165 A C -0.942 176.512 177.584 -0.218 0.000 1.122 165 A CA -0.677 51.193 52.037 -0.279 0.000 0.850 165 A CB 0.765 19.305 19.000 -0.767 0.000 1.207 165 A HN 0.691 nan 8.150 nan 0.000 0.495 166 F N -0.135 119.985 119.950 0.282 0.000 2.547 166 F HA 0.452 4.979 4.527 0.000 0.000 0.316 166 F C -0.206 175.745 175.800 0.252 0.000 1.121 166 F CA -0.276 57.873 58.000 0.249 0.000 0.911 166 F CB 2.007 41.099 39.000 0.154 0.000 1.179 166 F HN 0.368 nan 8.300 nan 0.000 0.443 167 L N 5.040 126.365 121.223 0.169 0.000 2.264 167 L HA 0.409 4.749 4.340 0.000 0.000 0.289 167 L C -0.449 176.460 176.870 0.064 0.000 1.044 167 L CA -0.672 54.050 54.840 -0.197 0.000 0.807 167 L CB 0.858 42.739 42.059 -0.296 0.000 1.192 167 L HN 0.499 nan 8.230 nan 0.000 0.425 168 M N 5.103 124.714 119.600 0.019 0.000 2.233 168 M HA 0.337 4.817 4.480 0.000 0.000 0.350 168 M C -0.274 176.034 176.300 0.013 0.000 1.176 168 M CA -0.060 55.273 55.300 0.055 0.000 1.150 168 M CB 0.957 33.584 32.600 0.046 0.000 1.530 168 M HN 0.400 nan 8.290 nan 0.000 0.459 169 L N 1.151 122.391 121.223 0.028 0.000 2.334 169 L HA 0.239 4.579 4.340 0.000 0.000 0.272 169 L C 1.638 178.498 176.870 -0.016 0.000 1.020 169 L CA -0.543 54.293 54.840 -0.007 0.000 0.812 169 L CB 1.317 43.375 42.059 -0.001 0.000 1.264 169 L HN 0.644 nan 8.230 nan 0.000 0.439 170 Q N 1.958 121.737 119.800 -0.035 0.000 2.047 170 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 170 Q C 1.889 177.877 176.000 -0.021 0.000 1.005 170 Q CA 2.272 58.056 55.803 -0.032 0.000 0.866 170 Q CB -0.861 27.850 28.738 -0.044 0.000 0.938 170 Q HN 1.033 nan 8.270 nan 0.000 0.414 171 G N -1.907 106.882 108.800 -0.019 0.000 2.625 171 G HA2 0.214 4.174 3.960 0.000 0.000 0.214 171 G HA3 0.214 4.174 3.960 0.000 0.000 0.214 171 G C 1.020 175.918 174.900 -0.003 0.000 1.132 171 G CA 0.787 45.880 45.100 -0.011 0.000 0.782 171 G HN 1.050 nan 8.290 nan 0.000 0.538 172 G N -1.740 107.061 108.800 0.002 0.000 2.336 172 G HA2 0.019 3.979 3.960 0.000 0.000 0.194 172 G HA3 0.019 3.979 3.960 0.000 0.000 0.194 172 G C 0.837 175.750 174.900 0.021 0.000 0.999 172 G CA 0.163 45.268 45.100 0.009 0.000 0.669 172 G HN 0.941 nan 8.290 nan 0.000 0.482 173 G N 0.294 109.112 108.800 0.029 0.000 2.570 173 G HA2 0.538 4.498 3.960 0.000 0.000 0.276 173 G HA3 0.538 4.498 3.960 0.000 0.000 0.276 173 G C -0.034 174.921 174.900 0.092 0.000 1.346 173 G CA 0.377 45.509 45.100 0.054 0.000 1.034 173 G HN 1.362 nan 8.290 nan 0.000 0.512 174 N N -2.981 115.812 118.700 0.154 0.000 2.284 174 N HA 0.475 5.215 4.740 0.000 0.000 0.289 174 N C -1.832 173.905 175.510 0.378 0.000 1.179 174 N CA -0.946 52.262 53.050 0.264 0.000 0.774 174 N CB 2.032 40.693 38.487 0.290 0.000 1.548 174 N HN 0.500 nan 8.380 nan 0.000 0.473 175 Y N 0.568 121.005 120.300 0.228 0.000 2.326 175 Y HA 0.476 5.026 4.550 0.000 0.000 0.329 175 Y C -0.417 175.584 175.900 0.169 0.000 0.973 175 Y CA -1.224 56.987 58.100 0.185 0.000 1.162 175 Y CB 1.167 39.701 38.460 0.123 0.000 1.147 175 Y HN 0.680 nan 8.280 nan 0.000 0.456 176 R N 4.508 124.952 120.500 -0.094 0.000 2.438 176 R HA 0.507 4.847 4.340 0.000 0.000 0.287 176 R C -1.300 174.748 176.300 -0.420 0.000 1.077 176 R CA 0.037 55.869 56.100 -0.446 0.000 1.034 176 R CB 0.359 30.431 30.300 -0.380 0.000 0.993 176 R HN 0.804 nan 8.270 nan 0.000 0.459 177 C N 4.008 123.080 119.300 -0.381 0.000 2.481 177 C HA 0.291 4.751 4.460 0.000 0.000 0.324 177 C C -0.896 173.995 174.990 -0.164 0.000 1.170 177 C CA -0.667 58.175 59.018 -0.293 0.000 1.361 177 C CB 1.518 29.148 27.740 -0.183 0.000 1.977 177 C HN 0.833 nan 8.230 nan 0.000 0.459 178 Q N 4.001 123.734 119.800 -0.112 0.000 2.274 178 Q HA 0.627 4.967 4.340 0.000 0.000 0.256 178 Q C -1.422 174.654 176.000 0.126 0.000 0.927 178 Q CA 0.091 55.871 55.803 -0.039 0.000 0.939 178 Q CB 0.444 29.148 28.738 -0.056 0.000 1.201 178 Q HN 0.598 nan 8.270 nan 0.000 0.426 179 F N 2.679 122.526 119.950 -0.172 0.000 2.443 179 F HA 0.387 4.914 4.527 -0.000 0.000 0.335 179 F C -0.262 175.458 175.800 -0.133 0.000 1.104 179 F CA -0.881 56.973 58.000 -0.244 0.000 1.013 179 F CB 1.382 40.223 39.000 -0.265 0.000 1.136 179 F HN 0.651 nan 8.300 nan 0.000 0.470 180 H N 0.674 119.674 119.070 -0.117 0.000 2.924 180 H HA 0.615 5.171 4.556 0.000 0.000 0.333 180 H C -1.417 173.782 175.328 -0.215 0.000 0.979 180 H CA -0.241 55.734 56.048 -0.123 0.000 1.326 180 H CB 1.331 31.026 29.762 -0.113 0.000 1.600 180 H HN 0.539 nan 8.280 nan 0.000 0.520 181 T N 3.483 117.593 114.554 -0.741 0.000 2.893 181 T HA 0.446 4.796 4.350 0.000 0.000 0.293 181 T C -0.705 173.472 174.700 -0.872 0.000 1.027 181 T CA -0.913 60.729 62.100 -0.764 0.000 0.988 181 T CB 1.540 69.997 68.868 -0.686 0.000 1.043 181 T HN 0.530 nan 8.240 nan 0.000 0.461 182 S N 1.598 116.837 115.700 -0.768 0.000 2.437 182 S HA 0.513 4.983 4.470 0.000 0.000 0.305 182 S C -1.281 172.902 174.600 -0.695 0.000 1.109 182 S CA -0.661 57.201 58.200 -0.563 0.000 1.099 182 S CB 0.248 63.242 63.200 -0.342 0.000 1.004 182 S HN 0.572 nan 8.310 nan 0.000 0.475 183 Y N 2.284 122.409 120.300 -0.292 0.000 2.356 183 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 183 Y C 0.420 176.230 175.900 -0.151 0.000 0.958 183 Y CA -0.713 57.188 58.100 -0.332 0.000 1.196 183 Y CB 0.807 39.146 38.460 -0.202 0.000 1.137 183 Y HN 0.379 nan 8.280 nan 0.000 0.485 184 K N 2.047 122.385 120.400 -0.104 0.000 2.221 184 K HA 0.545 4.865 4.320 0.000 0.000 0.258 184 K C -0.319 176.195 176.600 -0.144 0.000 0.944 184 K CA -0.893 55.352 56.287 -0.070 0.000 0.823 184 K CB 1.661 34.092 32.500 -0.115 0.000 1.113 184 K HN 0.606 nan 8.250 nan 0.000 0.431 185 T N -1.070 113.369 114.554 -0.192 0.000 2.895 185 T HA 0.285 4.635 4.350 0.000 0.000 0.283 185 T C 0.870 175.435 174.700 -0.225 0.000 1.014 185 T CA -1.017 60.895 62.100 -0.313 0.000 1.037 185 T CB 1.453 70.020 68.868 -0.503 0.000 1.006 185 T HN 0.325 nan 8.240 nan 0.000 0.468 186 K N 0.946 121.203 120.400 -0.238 0.000 2.097 186 K HA 0.060 4.380 4.320 0.000 0.000 0.205 186 K C 1.188 177.693 176.600 -0.158 0.000 1.050 186 K CA 1.379 57.560 56.287 -0.175 0.000 0.938 186 K CB -0.519 31.876 32.500 -0.174 0.000 0.718 186 K HN 0.858 nan 8.250 nan 0.000 0.442 187 K N 1.844 122.129 120.400 -0.192 0.000 2.328 187 K HA 0.427 4.747 4.320 0.000 0.000 0.246 187 K C -2.885 173.616 176.600 -0.166 0.000 0.955 187 K CA -2.089 54.105 56.287 -0.155 0.000 0.817 187 K CB 0.630 33.045 32.500 -0.141 0.000 1.208 187 K HN -0.215 nan 8.250 nan 0.000 0.432 188 P HA 0.201 nan 4.420 nan 0.000 0.265 188 P C -0.293 176.930 177.300 -0.128 0.000 1.193 188 P CA -0.218 62.818 63.100 -0.107 0.000 0.765 188 P CB 0.667 32.327 31.700 -0.068 0.000 0.823 189 V N -0.035 119.794 119.914 -0.141 0.000 3.126 189 V HA 0.587 4.707 4.120 0.000 0.000 0.314 189 V C -0.184 175.868 176.094 -0.069 0.000 1.138 189 V CA -0.822 61.389 62.300 -0.148 0.000 1.034 189 V CB 1.618 33.270 31.823 -0.286 0.000 1.075 189 V HN 0.341 nan 8.190 nan 0.000 0.442 190 T N 5.028 119.549 114.554 -0.054 0.000 2.769 190 T HA 0.327 4.677 4.350 0.000 0.000 0.293 190 T C 0.234 174.941 174.700 0.011 0.000 0.931 190 T CA -0.099 61.989 62.100 -0.020 0.000 1.139 190 T CB -0.071 68.784 68.868 -0.023 0.000 0.881 190 T HN 0.585 nan 8.240 nan 0.000 0.532 191 M N 6.030 125.649 119.600 0.032 0.000 2.238 191 M HA 0.269 4.749 4.480 0.000 0.000 0.347 191 M C -1.942 174.368 176.300 0.016 0.000 1.173 191 M CA -2.796 52.533 55.300 0.047 0.000 1.147 191 M CB -0.316 32.297 32.600 0.022 0.000 1.547 191 M HN 0.327 nan 8.290 nan 0.000 0.455 192 P HA 0.541 nan 4.420 nan 0.000 0.283 192 P C -2.719 174.615 177.300 0.056 0.000 1.278 192 P CA -1.317 61.788 63.100 0.008 0.000 0.834 192 P CB -0.270 31.427 31.700 -0.005 0.000 1.150 193 P HA 0.207 nan 4.420 nan 0.000 0.278 193 P C -0.442 176.989 177.300 0.217 0.000 1.266 193 P CA -0.435 62.727 63.100 0.104 0.000 0.807 193 P CB 0.224 31.976 31.700 0.087 0.000 1.094 194 N N 1.584 120.369 118.700 0.143 0.000 2.412 194 N HA 0.026 4.766 4.740 0.000 0.000 0.254 194 N C 0.518 176.162 175.510 0.223 0.000 1.232 194 N CA 0.673 53.799 53.050 0.126 0.000 0.880 194 N CB -0.226 38.297 38.487 0.059 0.000 1.076 194 N HN 0.579 nan 8.380 nan 0.000 0.458 195 H N -1.627 117.486 119.070 0.072 0.000 2.984 195 H HA 0.642 5.198 4.556 0.000 0.000 0.277 195 H C -1.326 174.066 175.328 0.107 0.000 1.502 195 H CA -0.837 55.270 56.048 0.100 0.000 1.195 195 H CB 0.558 30.395 29.762 0.125 0.000 1.866 195 H HN 0.170 nan 8.280 nan 0.000 0.594 196 V N 0.643 120.671 119.914 0.189 0.000 2.876 196 V HA 0.429 4.549 4.120 0.000 0.000 0.312 196 V C -0.743 175.427 176.094 0.126 0.000 1.085 196 V CA -0.801 61.580 62.300 0.134 0.000 0.945 196 V CB 2.351 34.339 31.823 0.275 0.000 1.017 196 V HN 0.589 nan 8.190 nan 0.000 0.428 197 V N 3.670 123.599 119.914 0.025 0.000 2.407 197 V HA 0.425 4.545 4.120 0.000 0.000 0.291 197 V C -0.118 175.872 176.094 -0.174 0.000 1.018 197 V CA -0.602 61.631 62.300 -0.111 0.000 0.842 197 V CB 1.624 33.380 31.823 -0.111 0.000 0.996 197 V HN 0.905 nan 8.190 nan 0.000 0.426 198 E N 3.214 123.225 120.200 -0.316 0.000 2.167 198 E HA 0.494 4.844 4.350 0.000 0.000 0.284 198 E C -0.831 175.563 176.600 -0.345 0.000 1.016 198 E CA -0.183 55.910 56.400 -0.512 0.000 0.817 198 E CB 1.004 30.448 29.700 -0.427 0.000 1.080 198 E HN 0.723 nan 8.360 nan 0.000 0.397 199 T N 4.710 119.092 114.554 -0.286 0.000 2.876 199 T HA 0.486 4.836 4.350 0.000 0.000 0.289 199 T C -0.563 174.107 174.700 -0.050 0.000 1.014 199 T CA -0.751 61.266 62.100 -0.138 0.000 0.986 199 T CB 1.266 70.083 68.868 -0.086 0.000 1.021 199 T HN 0.398 nan 8.240 nan 0.000 0.458 200 R N 1.794 122.313 120.500 0.033 0.000 2.476 200 R HA 0.673 5.013 4.340 0.000 0.000 0.305 200 R C -1.167 175.202 176.300 0.116 0.000 0.965 200 R CA -0.624 55.531 56.100 0.093 0.000 0.867 200 R CB 1.917 32.288 30.300 0.118 0.000 1.176 200 R HN 0.585 nan 8.270 nan 0.000 0.447 201 I N 1.779 122.438 120.570 0.148 0.000 2.498 201 I HA 0.653 4.823 4.170 0.000 0.000 0.290 201 I C -1.249 174.976 176.117 0.180 0.000 1.032 201 I CA -0.531 60.868 61.300 0.166 0.000 1.073 201 I CB 1.619 39.733 38.000 0.191 0.000 1.251 201 I HN 0.747 nan 8.210 nan 0.000 0.426 202 A N 7.831 130.734 122.820 0.139 0.000 2.343 202 A HA 0.668 4.988 4.320 0.000 0.000 0.316 202 A C -0.936 176.708 177.584 0.100 0.000 1.104 202 A CA -0.733 51.372 52.037 0.112 0.000 0.768 202 A CB 1.383 20.428 19.000 0.075 0.000 1.213 202 A HN 0.765 nan 8.150 nan 0.000 0.456 203 R N 1.425 121.978 120.500 0.089 0.000 2.460 203 R HA 0.649 4.989 4.340 0.000 0.000 0.303 203 R C -1.338 174.962 176.300 -0.002 0.000 0.968 203 R CA -0.056 56.079 56.100 0.058 0.000 0.889 203 R CB 1.478 31.831 30.300 0.087 0.000 1.123 203 R HN 0.674 nan 8.270 nan 0.000 0.455 204 T N 3.195 117.722 114.554 -0.044 0.000 2.965 204 T HA 0.145 4.495 4.350 0.000 0.000 0.306 204 T C -1.271 173.361 174.700 -0.115 0.000 0.991 204 T CA -0.753 61.308 62.100 -0.065 0.000 1.001 204 T CB 1.246 70.085 68.868 -0.049 0.000 0.984 204 T HN 0.445 nan 8.240 nan 0.000 0.446 205 D N 2.568 122.895 120.400 -0.123 0.000 2.425 205 D HA 0.153 4.793 4.640 0.000 0.000 0.247 205 D C 1.153 177.375 176.300 -0.130 0.000 1.147 205 D CA -0.118 53.788 54.000 -0.157 0.000 0.879 205 D CB 1.104 41.819 40.800 -0.140 0.000 1.179 205 D HN 0.413 nan 8.370 nan 0.000 0.456 206 L N 1.489 122.625 121.223 -0.144 0.000 2.513 206 L HA 0.091 4.431 4.340 0.000 0.000 0.222 206 L C 0.447 177.257 176.870 -0.101 0.000 1.096 206 L CA 0.262 55.034 54.840 -0.114 0.000 0.857 206 L CB -0.070 41.919 42.059 -0.116 0.000 1.026 206 L HN 0.388 nan 8.230 nan 0.000 0.469 207 D N -2.197 118.135 120.400 -0.114 0.000 2.552 207 D HA 0.284 4.924 4.640 0.000 0.000 0.239 207 D C 0.699 176.937 176.300 -0.102 0.000 1.139 207 D CA -0.080 53.861 54.000 -0.098 0.000 0.914 207 D CB 1.362 42.105 40.800 -0.095 0.000 1.461 207 D HN -0.229 nan 8.370 nan 0.000 0.462 208 K N 0.363 120.710 120.400 -0.087 0.000 2.032 208 K HA 0.008 4.328 4.320 0.000 0.000 0.209 208 K C 1.984 178.522 176.600 -0.102 0.000 1.048 208 K CA 1.882 58.117 56.287 -0.085 0.000 0.927 208 K CB -1.697 30.762 32.500 -0.069 0.000 0.712 208 K HN 0.635 nan 8.250 nan 0.000 0.441 209 G N -0.902 107.834 108.800 -0.107 0.000 2.471 209 G HA2 0.244 4.204 3.960 0.000 0.000 0.219 209 G HA3 0.244 4.204 3.960 0.000 0.000 0.219 209 G C 1.583 176.383 174.900 -0.167 0.000 1.125 209 G CA 1.020 46.044 45.100 -0.127 0.000 0.775 209 G HN 1.633 nan 8.290 nan 0.000 0.548 210 G N -0.064 108.633 108.800 -0.173 0.000 2.176 210 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 210 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 210 G C 1.001 175.744 174.900 -0.262 0.000 0.979 210 G CA 0.728 45.695 45.100 -0.220 0.000 0.641 210 G HN 0.516 nan 8.290 nan 0.000 0.530 211 N N 0.385 118.959 118.700 -0.209 0.000 2.309 211 N HA 0.158 4.898 4.740 0.000 0.000 0.182 211 N C 0.920 176.311 175.510 -0.198 0.000 1.018 211 N CA 1.300 54.235 53.050 -0.190 0.000 0.876 211 N CB 0.124 38.536 38.487 -0.125 0.000 0.972 211 N HN 0.360 nan 8.380 nan 0.000 0.434 212 S N 0.090 115.671 115.700 -0.198 0.000 2.433 212 S HA 0.552 5.022 4.470 0.000 0.000 0.310 212 S C -0.898 173.548 174.600 -0.258 0.000 1.097 212 S CA -0.651 57.435 58.200 -0.190 0.000 1.103 212 S CB 1.474 64.593 63.200 -0.134 0.000 0.992 212 S HN 0.005 nan 8.310 nan 0.000 0.469 213 V N 4.330 124.057 119.914 -0.311 0.000 3.087 213 V HA 0.592 4.712 4.120 0.000 0.000 0.306 213 V C -1.523 174.441 176.094 -0.217 0.000 1.187 213 V CA -0.587 61.494 62.300 -0.366 0.000 0.999 213 V CB 2.303 33.670 31.823 -0.761 0.000 1.049 213 V HN 0.837 nan 8.190 nan 0.000 0.431 214 Q N 3.478 123.185 119.800 -0.154 0.000 2.309 214 Q HA 0.761 5.101 4.340 0.000 0.000 0.264 214 Q C -1.839 174.164 176.000 0.004 0.000 1.008 214 Q CA -0.746 55.021 55.803 -0.060 0.000 0.853 214 Q CB 2.048 30.744 28.738 -0.070 0.000 1.314 214 Q HN 0.807 nan 8.270 nan 0.000 0.448 215 L N 1.930 123.209 121.223 0.095 0.000 2.381 215 L HA 0.646 4.986 4.340 0.000 0.000 0.268 215 L C -0.784 176.134 176.870 0.079 0.000 0.997 215 L CA -0.726 54.189 54.840 0.125 0.000 0.818 215 L CB 2.533 44.722 42.059 0.217 0.000 1.310 215 L HN 0.620 nan 8.230 nan 0.000 0.416 216 T N 1.429 116.025 114.554 0.071 0.000 2.886 216 T HA 0.445 4.795 4.350 0.000 0.000 0.292 216 T C -1.149 173.596 174.700 0.074 0.000 1.012 216 T CA -0.599 61.532 62.100 0.051 0.000 0.982 216 T CB 2.445 71.337 68.868 0.039 0.000 1.018 216 T HN 0.618 nan 8.240 nan 0.000 0.451 217 E N 1.463 121.703 120.200 0.067 0.000 2.340 217 E HA 0.380 4.730 4.350 0.000 0.000 0.273 217 E C -1.704 174.972 176.600 0.126 0.000 0.891 217 E CA -0.778 55.676 56.400 0.090 0.000 0.757 217 E CB 1.605 31.347 29.700 0.070 0.000 1.231 217 E HN 0.713 nan 8.360 nan 0.000 0.439 218 H N 2.147 121.233 119.070 0.027 0.000 2.689 218 H HA 0.709 5.265 4.556 0.000 0.000 0.346 218 H C -2.017 173.307 175.328 -0.007 0.000 1.037 218 H CA -0.420 55.640 56.048 0.020 0.000 1.234 218 H CB 1.598 31.371 29.762 0.019 0.000 1.572 218 H HN 0.570 nan 8.280 nan 0.000 0.524 219 A N 4.709 127.204 122.820 -0.542 0.000 2.422 219 A HA 0.551 4.871 4.320 0.000 0.000 0.302 219 A C -1.434 175.821 177.584 -0.547 0.000 1.041 219 A CA -0.591 51.184 52.037 -0.438 0.000 0.708 219 A CB 1.838 20.704 19.000 -0.223 0.000 1.257 219 A HN 0.453 nan 8.150 nan 0.000 0.414 220 V N 1.722 121.343 119.914 -0.490 0.000 2.686 220 V HA 0.802 4.922 4.120 0.000 0.000 0.306 220 V C -0.020 175.696 176.094 -0.630 0.000 1.065 220 V CA 0.061 62.074 62.300 -0.478 0.000 0.894 220 V CB 1.553 33.177 31.823 -0.332 0.000 1.004 220 V HN 1.890 nan 8.190 nan 0.000 0.424 221 A N 5.775 128.195 122.820 -0.667 0.000 2.316 221 A HA 0.835 5.156 4.320 0.000 0.000 0.284 221 A C -0.552 176.742 177.584 -0.484 0.000 1.115 221 A CA -0.325 51.326 52.037 -0.643 0.000 0.812 221 A CB 0.427 18.748 19.000 -1.131 0.000 1.064 221 A HN 1.004 nan 8.150 nan 0.000 0.489 222 H N 1.202 120.277 119.070 0.008 0.000 2.600 222 H HA 0.370 4.926 4.556 0.000 0.000 0.357 222 H C -0.787 174.605 175.328 0.107 0.000 1.106 222 H CA -0.559 55.526 56.048 0.061 0.000 1.193 222 H CB 1.322 31.150 29.762 0.110 0.000 1.594 222 H HN 0.546 nan 8.280 nan 0.000 0.526 223 I N 2.531 123.227 120.570 0.209 0.000 2.588 223 I HA 0.019 4.189 4.170 0.000 0.000 0.283 223 I C 1.319 177.533 176.117 0.162 0.000 1.119 223 I CA 0.271 61.669 61.300 0.163 0.000 1.419 223 I CB 0.647 38.714 38.000 0.111 0.000 1.394 223 I HN 0.602 nan 8.210 nan 0.000 0.562 224 T N 0.000 114.645 114.554 0.151 0.000 3.816 224 T HA 0.000 4.350 4.350 0.000 0.000 0.228 224 T CA 0.000 62.166 62.100 0.111 0.000 1.349 224 T CB 0.000 68.936 68.868 0.114 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658