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 1c5f_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSKKDRRRVF LDVTIDGNLA GRIVMELYND IAPRTCNNFL MLCTGMAGTG DATA SEQUENCE KISGKPLHYK GSTFHRVIKN FMIQGGDFTK GDGTGGESIY GGMFDDEEFV DATA SEQUENCE MKHDEPFVVS MANKGPNTNG SQFFITTTPA PHLNNIHVVF GKVVSGQEVV DATA SEQUENCE TKIEYLKTNS KNRPLADVVI LNCGELV 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 S N -0.254 115.469 115.700 0.039 0.000 2.677 2 S HA 0.466 4.936 4.470 0.000 0.000 0.304 2 S C 0.448 175.082 174.600 0.057 0.000 1.108 2 S CA -0.552 57.673 58.200 0.041 0.000 0.944 2 S CB 1.891 65.110 63.200 0.031 0.000 1.127 2 S HN 0.745 nan 8.310 nan 0.000 0.511 3 K N 1.761 122.199 120.400 0.062 0.000 2.160 3 K HA -0.120 4.201 4.320 0.000 0.000 0.206 3 K C 1.608 178.245 176.600 0.061 0.000 1.047 3 K CA 1.606 57.941 56.287 0.080 0.000 0.930 3 K CB -0.405 32.140 32.500 0.074 0.000 0.720 3 K HN 0.665 nan 8.250 nan 0.000 0.450 4 K N 0.455 120.882 120.400 0.045 0.000 2.515 4 K HA -0.095 4.225 4.320 0.000 0.000 0.196 4 K C 0.470 177.091 176.600 0.034 0.000 1.038 4 K CA 1.089 57.397 56.287 0.034 0.000 0.967 4 K CB 0.158 32.674 32.500 0.027 0.000 0.780 4 K HN 0.124 nan 8.250 nan 0.000 0.483 5 D N 0.510 120.936 120.400 0.042 0.000 2.349 5 D HA 0.003 4.643 4.640 0.000 0.000 0.214 5 D C -0.221 176.106 176.300 0.045 0.000 1.063 5 D CA 0.174 54.199 54.000 0.041 0.000 0.847 5 D CB 0.326 41.151 40.800 0.043 0.000 0.933 5 D HN 0.130 nan 8.370 nan 0.000 0.513 6 R N 1.888 122.416 120.500 0.046 0.000 2.316 6 R HA 0.185 4.525 4.340 0.000 0.000 0.314 6 R C 0.535 176.845 176.300 0.017 0.000 1.069 6 R CA -0.306 55.813 56.100 0.032 0.000 0.959 6 R CB 0.924 31.234 30.300 0.016 0.000 0.987 6 R HN -0.151 nan 8.270 nan 0.000 0.446 7 R N 2.757 123.271 120.500 0.024 0.000 2.577 7 R HA 0.341 4.681 4.340 0.000 0.000 0.269 7 R C 0.199 176.516 176.300 0.028 0.000 1.084 7 R CA -0.380 55.739 56.100 0.032 0.000 1.163 7 R CB 0.638 30.965 30.300 0.045 0.000 1.100 7 R HN 0.522 nan 8.270 nan 0.000 0.547 8 R N 0.248 120.777 120.500 0.048 0.000 2.621 8 R HA 0.493 4.833 4.340 0.000 0.000 0.292 8 R C -0.437 175.930 176.300 0.111 0.000 0.969 8 R CA -0.799 55.339 56.100 0.063 0.000 0.887 8 R CB 2.145 32.478 30.300 0.055 0.000 1.180 8 R HN 0.514 nan 8.270 nan 0.000 0.450 9 V N -0.464 119.532 119.914 0.137 0.000 3.155 9 V HA 0.832 4.952 4.120 0.000 0.000 0.313 9 V C -0.761 175.464 176.094 0.218 0.000 1.162 9 V CA -1.045 61.338 62.300 0.139 0.000 1.048 9 V CB 1.808 33.700 31.823 0.116 0.000 1.092 9 V HN 0.748 nan 8.190 nan 0.000 0.447 10 F N -0.664 119.336 119.950 0.084 0.000 2.643 10 F HA 0.903 5.430 4.527 0.000 0.000 0.314 10 F C -1.674 174.178 175.800 0.087 0.000 1.096 10 F CA -1.366 56.680 58.000 0.077 0.000 0.953 10 F CB 1.870 40.900 39.000 0.049 0.000 1.345 10 F HN 0.480 nan 8.300 nan 0.000 0.468 11 L N 2.536 123.961 121.223 0.337 0.000 2.441 11 L HA 0.398 4.738 4.340 0.000 0.000 0.270 11 L C -1.537 175.541 176.870 0.347 0.000 0.973 11 L CA -0.736 54.254 54.840 0.251 0.000 0.842 11 L CB 1.861 44.069 42.059 0.249 0.000 1.239 11 L HN 0.590 nan 8.230 nan 0.000 0.406 12 D N 3.211 123.822 120.400 0.352 0.000 2.317 12 D HA 0.408 5.048 4.640 0.000 0.000 0.234 12 D C -0.354 176.060 176.300 0.190 0.000 1.112 12 D CA -0.034 54.116 54.000 0.250 0.000 0.840 12 D CB 2.552 43.493 40.800 0.234 0.000 1.078 12 D HN 0.018 nan 8.370 nan 0.000 0.486 13 V N 1.939 121.952 119.914 0.165 0.000 2.667 13 V HA 0.617 4.738 4.120 0.000 0.000 0.308 13 V C 0.517 176.680 176.094 0.114 0.000 1.048 13 V CA -0.718 61.680 62.300 0.163 0.000 0.928 13 V CB 2.008 33.948 31.823 0.194 0.000 1.004 13 V HN 0.673 nan 8.190 nan 0.000 0.444 14 T N 1.117 115.737 114.554 0.110 0.000 2.893 14 T HA 0.801 5.151 4.350 0.000 0.000 0.291 14 T C -0.883 173.867 174.700 0.084 0.000 1.028 14 T CA -0.582 61.567 62.100 0.082 0.000 0.995 14 T CB 1.686 70.595 68.868 0.068 0.000 1.051 14 T HN 0.388 nan 8.240 nan 0.000 0.470 15 I N 2.079 122.688 120.570 0.066 0.000 2.410 15 I HA 0.314 4.485 4.170 0.000 0.000 0.286 15 I C -0.516 175.631 176.117 0.050 0.000 1.009 15 I CA -0.619 60.717 61.300 0.061 0.000 1.111 15 I CB 1.362 39.392 38.000 0.051 0.000 1.262 15 I HN 0.713 nan 8.210 nan 0.000 0.443 16 D N 5.449 125.879 120.400 0.050 0.000 2.708 16 D HA -0.195 4.446 4.640 0.000 0.000 0.236 16 D C 1.217 177.539 176.300 0.038 0.000 1.146 16 D CA 1.767 55.792 54.000 0.041 0.000 0.662 16 D CB -0.773 40.048 40.800 0.035 0.000 1.059 16 D HN 1.129 nan 8.370 nan 0.000 0.428 17 G N -0.973 107.853 108.800 0.042 0.000 2.284 17 G HA2 -0.372 3.588 3.960 0.000 0.000 0.261 17 G HA3 -0.372 3.588 3.960 0.000 0.000 0.261 17 G C 0.291 175.213 174.900 0.037 0.000 0.997 17 G CA 0.293 45.416 45.100 0.038 0.000 0.621 17 G HN 0.471 nan 8.290 nan 0.000 0.534 18 N N 0.844 119.566 118.700 0.036 0.000 2.488 18 N HA 0.409 5.149 4.740 0.000 0.000 0.274 18 N C 0.111 175.644 175.510 0.038 0.000 1.111 18 N CA -0.440 52.630 53.050 0.033 0.000 0.974 18 N CB 1.704 40.208 38.487 0.029 0.000 1.089 18 N HN 0.331 nan 8.380 nan 0.000 0.465 19 L N 2.147 123.391 121.223 0.035 0.000 2.534 19 L HA 0.102 4.442 4.340 0.000 0.000 0.271 19 L C 1.052 177.944 176.870 0.036 0.000 1.178 19 L CA 0.294 55.157 54.840 0.038 0.000 0.907 19 L CB 0.182 42.259 42.059 0.031 0.000 1.164 19 L HN 0.686 nan 8.230 nan 0.000 0.482 20 A N 3.695 126.542 122.820 0.045 0.000 2.044 20 A HA 0.636 4.956 4.320 0.000 0.000 0.213 20 A C 1.031 178.635 177.584 0.033 0.000 1.169 20 A CA 0.747 52.808 52.037 0.039 0.000 0.724 20 A CB -0.523 18.504 19.000 0.045 0.000 0.840 20 A HN 1.356 nan 8.150 nan 0.000 0.463 21 G N -1.115 107.709 108.800 0.040 0.000 2.331 21 G HA2 0.238 4.198 3.960 0.000 0.000 0.402 21 G HA3 0.238 4.198 3.960 0.000 0.000 0.402 21 G C -0.707 174.224 174.900 0.052 0.000 1.275 21 G CA -0.348 44.770 45.100 0.030 0.000 1.003 21 G HN 0.723 nan 8.290 nan 0.000 0.500 22 R N -0.351 120.171 120.500 0.037 0.000 2.494 22 R HA 0.722 5.062 4.340 0.000 0.000 0.305 22 R C -0.641 175.701 176.300 0.071 0.000 0.959 22 R CA -0.918 55.224 56.100 0.070 0.000 0.864 22 R CB 0.914 31.221 30.300 0.012 0.000 1.159 22 R HN 0.512 nan 8.270 nan 0.000 0.446 23 I N 4.559 125.206 120.570 0.127 0.000 2.336 23 I HA 0.293 4.463 4.170 0.000 0.000 0.292 23 I C -0.512 175.689 176.117 0.139 0.000 0.991 23 I CA -1.024 60.335 61.300 0.100 0.000 1.227 23 I CB 1.913 39.985 38.000 0.121 0.000 1.366 23 I HN 0.289 nan 8.210 nan 0.000 0.466 24 V N 7.391 127.352 119.914 0.078 0.000 2.495 24 V HA 0.507 4.627 4.120 0.000 0.000 0.298 24 V C -0.020 176.097 176.094 0.039 0.000 1.031 24 V CA -0.459 61.900 62.300 0.097 0.000 0.871 24 V CB 1.760 33.620 31.823 0.061 0.000 0.988 24 V HN 0.669 nan 8.190 nan 0.000 0.432 25 M N 3.529 123.158 119.600 0.050 0.000 2.535 25 M HA 0.526 5.006 4.480 0.000 0.000 0.314 25 M C -0.529 175.740 176.300 -0.051 0.000 1.153 25 M CA -0.426 54.855 55.300 -0.031 0.000 0.924 25 M CB 2.512 35.073 32.600 -0.065 0.000 1.710 25 M HN 0.662 nan 8.290 nan 0.000 0.451 26 E N 2.916 123.029 120.200 -0.145 0.000 2.156 26 E HA 0.508 4.858 4.350 0.000 0.000 0.279 26 E C -1.639 174.766 176.600 -0.325 0.000 0.965 26 E CA -0.475 55.810 56.400 -0.192 0.000 0.789 26 E CB 0.997 30.563 29.700 -0.224 0.000 1.098 26 E HN 0.603 nan 8.360 nan 0.000 0.397 27 L N 4.715 125.827 121.223 -0.184 0.000 2.312 27 L HA 0.258 4.598 4.340 0.000 0.000 0.281 27 L C -0.566 176.220 176.870 -0.140 0.000 1.070 27 L CA -0.962 53.809 54.840 -0.115 0.000 0.805 27 L CB 0.635 42.752 42.059 0.097 0.000 1.174 27 L HN 0.678 nan 8.230 nan 0.000 0.434 28 Y N 2.431 122.791 120.300 0.101 0.000 2.623 28 Y HA 0.073 4.623 4.550 0.000 0.000 0.341 28 Y C 1.203 177.151 175.900 0.081 0.000 1.292 28 Y CA -0.438 57.706 58.100 0.075 0.000 1.840 28 Y CB -0.878 37.617 38.460 0.060 0.000 1.865 28 Y HN 0.564 nan 8.280 nan 0.000 0.440 29 N N 0.689 119.497 118.700 0.179 0.000 2.223 29 N HA -0.199 4.541 4.740 0.000 0.000 0.185 29 N C 1.480 177.058 175.510 0.114 0.000 1.016 29 N CA 1.573 54.699 53.050 0.126 0.000 0.863 29 N CB -0.045 38.493 38.487 0.085 0.000 0.983 29 N HN 0.567 nan 8.380 nan 0.000 0.429 30 D N 0.121 120.596 120.400 0.125 0.000 2.312 30 D HA -0.092 4.548 4.640 0.000 0.000 0.211 30 D C 1.390 177.735 176.300 0.075 0.000 0.964 30 D CA 0.753 54.806 54.000 0.089 0.000 0.877 30 D CB 0.008 40.860 40.800 0.086 0.000 0.924 30 D HN 0.409 nan 8.370 nan 0.000 0.515 31 I N -0.188 120.444 120.570 0.103 0.000 3.718 31 I HA 0.166 4.336 4.170 0.000 0.000 0.297 31 I C 1.124 177.284 176.117 0.071 0.000 1.220 31 I CA 0.249 61.585 61.300 0.060 0.000 1.381 31 I CB 0.500 38.504 38.000 0.006 0.000 1.238 31 I HN -0.043 nan 8.210 nan 0.000 0.448 32 A N 1.681 124.574 122.820 0.121 0.000 3.308 32 A HA 0.391 4.711 4.320 0.000 0.000 0.275 32 A C -1.738 175.912 177.584 0.110 0.000 0.950 32 A CA -0.967 51.138 52.037 0.113 0.000 0.987 32 A CB -0.405 18.694 19.000 0.164 0.000 1.146 32 A HN -0.035 nan 8.150 nan 0.000 0.488 33 P HA -0.305 nan 4.420 nan 0.000 0.216 33 P C 1.385 178.725 177.300 0.067 0.000 1.167 33 P CA 1.528 64.668 63.100 0.067 0.000 0.914 33 P CB 0.084 31.809 31.700 0.042 0.000 0.793 34 R N -0.699 119.841 120.500 0.067 0.000 2.083 34 R HA -0.078 4.263 4.340 0.000 0.000 0.237 34 R C 2.604 178.982 176.300 0.131 0.000 1.137 34 R CA 2.186 58.339 56.100 0.088 0.000 0.951 34 R CB -1.547 28.775 30.300 0.036 0.000 0.851 34 R HN 0.272 nan 8.270 nan 0.000 0.434 35 T N 0.688 115.360 114.554 0.196 0.000 2.684 35 T HA -0.189 4.161 4.350 0.000 0.000 0.267 35 T C 2.182 176.784 174.700 -0.164 0.000 1.036 35 T CA 1.408 63.586 62.100 0.130 0.000 1.148 35 T CB -0.439 68.458 68.868 0.049 0.000 0.863 35 T HN 0.340 nan 8.240 nan 0.000 0.436 36 C N 1.476 120.736 119.300 -0.066 0.000 2.436 36 C HA -0.082 4.378 4.460 0.000 0.000 0.277 36 C C 2.843 177.848 174.990 0.024 0.000 1.241 36 C CA 0.897 59.915 59.018 -0.001 0.000 1.721 36 C CB -1.367 26.438 27.740 0.107 0.000 2.043 36 C HN 0.654 nan 8.230 nan 0.000 0.472 37 N N 1.375 120.083 118.700 0.015 0.000 2.094 37 N HA -0.175 4.565 4.740 0.000 0.000 0.191 37 N C 1.395 176.839 175.510 -0.111 0.000 1.023 37 N CA 2.128 55.168 53.050 -0.016 0.000 0.857 37 N CB -0.530 37.969 38.487 0.021 0.000 1.013 37 N HN 0.568 nan 8.380 nan 0.000 0.426 38 N N -0.638 117.953 118.700 -0.182 0.000 2.043 38 N HA -0.195 4.545 4.740 0.000 0.000 0.193 38 N C 1.609 177.018 175.510 -0.169 0.000 1.037 38 N CA 1.494 54.339 53.050 -0.343 0.000 0.851 38 N CB -0.694 37.550 38.487 -0.404 0.000 1.027 38 N HN 0.319 nan 8.380 nan 0.000 0.422 39 F N 0.700 120.535 119.950 -0.191 0.000 2.134 39 F HA -0.049 4.478 4.527 0.000 0.000 0.299 39 F C 2.188 177.980 175.800 -0.013 0.000 1.097 39 F CA 1.101 59.066 58.000 -0.058 0.000 1.264 39 F CB -0.441 38.491 39.000 -0.113 0.000 1.001 39 F HN 0.193 nan 8.300 nan 0.000 0.479 40 L N -0.576 120.675 121.223 0.046 0.000 2.056 40 L HA -0.232 4.108 4.340 0.000 0.000 0.207 40 L C 2.243 179.021 176.870 -0.154 0.000 1.078 40 L CA 1.146 55.969 54.840 -0.028 0.000 0.749 40 L CB -0.292 41.783 42.059 0.027 0.000 0.901 40 L HN 0.117 nan 8.230 nan 0.000 0.433 41 M N -0.637 118.852 119.600 -0.185 0.000 2.296 41 M HA -0.153 4.327 4.480 0.000 0.000 0.265 41 M C 2.138 178.245 176.300 -0.321 0.000 1.064 41 M CA 1.440 56.597 55.300 -0.238 0.000 1.109 41 M CB -0.721 31.727 32.600 -0.254 0.000 1.396 41 M HN 0.345 nan 8.290 nan 0.000 0.430 42 L N -1.551 119.426 121.223 -0.411 0.000 2.395 42 L HA -0.138 4.202 4.340 0.000 0.000 0.218 42 L C 2.233 178.833 176.870 -0.451 0.000 1.130 42 L CA 0.272 54.740 54.840 -0.619 0.000 0.826 42 L CB -0.312 41.117 42.059 -1.050 0.000 0.941 42 L HN 0.316 nan 8.230 nan 0.000 0.451 43 C N -0.805 118.318 119.300 -0.295 0.000 2.485 43 C HA -0.053 4.407 4.460 0.000 0.000 0.277 43 C C 2.842 177.786 174.990 -0.077 0.000 1.376 43 C CA 1.223 60.144 59.018 -0.163 0.000 1.759 43 C CB -0.563 27.015 27.740 -0.269 0.000 1.970 43 C HN 0.639 nan 8.230 nan 0.000 0.509 44 T N -3.307 111.163 114.554 -0.139 0.000 3.040 44 T HA 0.309 4.659 4.350 0.000 0.000 0.252 44 T C 1.668 176.121 174.700 -0.411 0.000 1.064 44 T CA 1.353 63.359 62.100 -0.156 0.000 1.110 44 T CB -0.058 68.717 68.868 -0.154 0.000 0.921 44 T HN 0.772 nan 8.240 nan 0.000 0.480 45 G N 1.649 110.125 108.800 -0.541 0.000 2.184 45 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 45 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 45 G C 0.898 175.504 174.900 -0.489 0.000 0.975 45 G CA 0.441 45.037 45.100 -0.841 0.000 0.642 45 G HN 0.426 nan 8.290 nan 0.000 0.536 46 M N 0.320 119.717 119.600 -0.338 0.000 2.700 46 M HA 0.240 4.720 4.480 0.000 0.000 0.249 46 M C 2.408 178.585 176.300 -0.205 0.000 1.082 46 M CA 1.239 56.399 55.300 -0.234 0.000 1.077 46 M CB -0.743 31.754 32.600 -0.173 0.000 1.477 46 M HN 0.669 nan 8.290 nan 0.000 0.529 47 A N -0.183 122.495 122.820 -0.237 0.000 2.251 47 A HA 0.466 4.786 4.320 0.000 0.000 0.209 47 A C 1.566 179.043 177.584 -0.178 0.000 1.187 47 A CA 0.828 52.744 52.037 -0.202 0.000 0.823 47 A CB -0.384 18.473 19.000 -0.239 0.000 0.846 47 A HN 0.556 nan 8.150 nan 0.000 0.486 48 G N -1.127 107.556 108.800 -0.195 0.000 2.552 48 G HA2 -0.189 3.771 3.960 0.000 0.000 0.267 48 G HA3 -0.189 3.771 3.960 0.000 0.000 0.267 48 G C 0.168 174.974 174.900 -0.158 0.000 1.174 48 G CA 0.127 45.131 45.100 -0.159 0.000 0.955 48 G HN 0.789 nan 8.290 nan 0.000 0.546 49 T N 1.146 115.633 114.554 -0.112 0.000 2.888 49 T HA 0.637 4.987 4.350 0.000 0.000 0.284 49 T C 0.735 175.399 174.700 -0.061 0.000 1.017 49 T CA 0.586 62.634 62.100 -0.087 0.000 1.022 49 T CB 1.458 70.291 68.868 -0.058 0.000 1.013 49 T HN 1.530 nan 8.240 nan 0.000 0.465 50 G N 1.086 109.868 108.800 -0.029 0.000 2.406 50 G HA2 0.199 4.160 3.960 0.000 0.000 0.251 50 G HA3 0.199 4.160 3.960 0.000 0.000 0.251 50 G C 0.905 175.815 174.900 0.017 0.000 1.271 50 G CA -0.306 44.803 45.100 0.015 0.000 0.859 50 G HN 0.800 nan 8.290 nan 0.000 0.540 51 K N 1.681 122.093 120.400 0.021 0.000 2.097 51 K HA -0.046 4.274 4.320 0.000 0.000 0.206 51 K C 1.719 178.335 176.600 0.027 0.000 1.049 51 K CA 1.158 57.457 56.287 0.021 0.000 0.933 51 K CB -0.098 32.419 32.500 0.028 0.000 0.717 51 K HN 0.630 nan 8.250 nan 0.000 0.442 52 I N -0.269 120.324 120.570 0.038 0.000 3.526 52 I HA -0.073 4.098 4.170 0.000 0.000 0.294 52 I C 1.772 177.911 176.117 0.036 0.000 1.229 52 I CA 0.396 61.718 61.300 0.036 0.000 1.408 52 I CB 0.488 38.513 38.000 0.041 0.000 1.127 52 I HN 0.147 nan 8.210 nan 0.000 0.439 53 S N -0.115 115.614 115.700 0.049 0.000 2.505 53 S HA 0.242 4.712 4.470 0.000 0.000 0.216 53 S C 1.761 176.387 174.600 0.044 0.000 1.018 53 S CA 0.452 58.684 58.200 0.053 0.000 0.911 53 S CB 0.638 63.889 63.200 0.085 0.000 0.818 53 S HN 0.468 nan 8.310 nan 0.000 0.497 54 G N 1.778 110.598 108.800 0.034 0.000 2.180 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 54 G C -0.007 174.900 174.900 0.011 0.000 0.989 54 G CA 0.796 45.905 45.100 0.015 0.000 0.692 54 G HN 0.596 nan 8.290 nan 0.000 0.526 55 K N 0.255 120.675 120.400 0.033 0.000 2.106 55 K HA 0.450 4.771 4.320 0.000 0.000 0.246 55 K C -2.621 173.949 176.600 -0.050 0.000 0.987 55 K CA -2.131 54.169 56.287 0.022 0.000 0.904 55 K CB 1.101 33.656 32.500 0.091 0.000 1.071 55 K HN -0.094 nan 8.250 nan 0.000 0.453 56 P HA 0.014 nan 4.420 nan 0.000 0.267 56 P C -0.712 176.309 177.300 -0.464 0.000 1.209 56 P CA 0.217 63.192 63.100 -0.208 0.000 0.763 56 P CB 0.249 31.865 31.700 -0.140 0.000 0.816 57 L N 4.715 125.651 121.223 -0.478 0.000 2.382 57 L HA 0.196 4.536 4.340 0.000 0.000 0.259 57 L C 0.637 177.066 176.870 -0.734 0.000 1.291 57 L CA 0.418 54.816 54.840 -0.737 0.000 1.176 57 L CB -1.055 40.770 42.059 -0.389 0.000 1.373 57 L HN 0.522 nan 8.230 nan 0.000 0.426 58 H N 0.040 118.449 119.070 -1.101 0.000 3.042 58 H HA 0.118 4.674 4.556 0.000 0.000 0.345 58 H C -0.222 174.814 175.328 -0.487 0.000 1.052 58 H CA -0.715 54.937 56.048 -0.659 0.000 1.311 58 H CB 1.408 30.934 29.762 -0.393 0.000 1.810 58 H HN 0.250 nan 8.280 nan 0.000 0.505 59 Y N 2.557 122.743 120.300 -0.192 0.000 2.421 59 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 59 Y C 1.414 177.181 175.900 -0.222 0.000 1.136 59 Y CA 0.600 58.654 58.100 -0.078 0.000 1.255 59 Y CB -0.106 38.313 38.460 -0.067 0.000 0.991 59 Y HN 0.383 nan 8.280 nan 0.000 0.552 60 K N 0.432 120.579 120.400 -0.421 0.000 2.437 60 K HA 0.136 4.456 4.320 0.000 0.000 0.277 60 K C 1.119 177.594 176.600 -0.209 0.000 1.073 60 K CA 1.132 57.151 56.287 -0.448 0.000 1.105 60 K CB -0.431 31.509 32.500 -0.934 0.000 0.881 60 K HN 0.524 nan 8.250 nan 0.000 0.475 61 G N 2.309 111.062 108.800 -0.078 0.000 2.213 61 G HA2 -0.304 3.656 3.960 0.000 0.000 0.236 61 G HA3 -0.304 3.656 3.960 0.000 0.000 0.236 61 G C 0.070 174.985 174.900 0.024 0.000 0.991 61 G CA 0.235 45.324 45.100 -0.019 0.000 0.629 61 G HN 0.832 nan 8.290 nan 0.000 0.517 62 S N -0.006 115.724 115.700 0.050 0.000 2.655 62 S HA 0.789 5.259 4.470 0.000 0.000 0.265 62 S C 0.384 174.986 174.600 0.003 0.000 1.240 62 S CA 0.805 59.050 58.200 0.075 0.000 0.986 62 S CB 1.818 65.133 63.200 0.192 0.000 0.985 62 S HN 1.723 nan 8.310 nan 0.000 0.562 63 T N -2.468 112.071 114.554 -0.026 0.000 2.858 63 T HA 0.684 5.034 4.350 0.000 0.000 0.285 63 T C -1.157 173.433 174.700 -0.182 0.000 1.052 63 T CA -0.841 61.234 62.100 -0.042 0.000 1.009 63 T CB 0.569 69.473 68.868 0.059 0.000 1.241 63 T HN 0.416 nan 8.240 nan 0.000 0.542 64 F N 2.468 122.440 119.950 0.036 0.000 2.313 64 F HA 0.331 4.858 4.527 0.000 0.000 0.369 64 F C 1.714 177.490 175.800 -0.039 0.000 1.109 64 F CA -0.840 57.130 58.000 -0.049 0.000 1.132 64 F CB 0.756 39.719 39.000 -0.062 0.000 1.291 64 F HN 0.786 nan 8.300 nan 0.000 0.496 65 H N 1.982 121.076 119.070 0.040 0.000 2.548 65 H HA 0.238 4.794 4.556 0.000 0.000 0.265 65 H C 0.201 175.539 175.328 0.016 0.000 0.969 65 H CA 0.013 56.072 56.048 0.019 0.000 1.155 65 H CB 0.446 30.197 29.762 -0.019 0.000 1.394 65 H HN 0.502 nan 8.280 nan 0.000 0.570 66 R N 1.295 121.540 120.500 -0.424 0.000 2.518 66 R HA 0.393 4.733 4.340 0.000 0.000 0.287 66 R C -1.766 174.407 176.300 -0.212 0.000 1.135 66 R CA -0.521 55.407 56.100 -0.286 0.000 0.967 66 R CB 1.881 31.964 30.300 -0.362 0.000 1.212 66 R HN 0.104 nan 8.270 nan 0.000 0.422 67 V N 1.886 121.716 119.914 -0.140 0.000 2.769 67 V HA 0.734 4.854 4.120 0.000 0.000 0.312 67 V C -0.424 175.590 176.094 -0.133 0.000 1.061 67 V CA -0.831 61.376 62.300 -0.155 0.000 0.931 67 V CB 2.150 33.883 31.823 -0.151 0.000 1.010 67 V HN 0.711 nan 8.190 nan 0.000 0.433 68 I N 2.532 123.018 120.570 -0.141 0.000 2.497 68 I HA 0.379 4.549 4.170 0.000 0.000 0.284 68 I C 0.024 176.058 176.117 -0.137 0.000 1.060 68 I CA -0.692 60.563 61.300 -0.075 0.000 1.071 68 I CB 1.965 40.015 38.000 0.083 0.000 1.216 68 I HN 0.695 nan 8.210 nan 0.000 0.442 69 K N 5.966 126.226 120.400 -0.233 0.000 2.543 69 K HA -0.046 4.274 4.320 0.000 0.000 0.279 69 K C 0.436 176.951 176.600 -0.142 0.000 1.001 69 K CA 0.543 56.594 56.287 -0.394 0.000 1.088 69 K CB 0.051 32.416 32.500 -0.226 0.000 0.863 69 K HN 0.632 nan 8.250 nan 0.000 0.488 70 N N 0.434 119.070 118.700 -0.107 0.000 2.936 70 N HA -0.247 4.493 4.740 0.000 0.000 0.236 70 N C -0.057 175.528 175.510 0.125 0.000 0.930 70 N CA 1.586 54.686 53.050 0.082 0.000 0.966 70 N CB -0.975 37.565 38.487 0.089 0.000 1.090 70 N HN 0.540 nan 8.380 nan 0.000 0.592 71 F N 0.392 120.263 119.950 -0.130 0.000 2.282 71 F HA 0.533 5.060 4.527 0.000 0.000 0.255 71 F C 0.520 176.260 175.800 -0.099 0.000 0.959 71 F CA 1.317 59.255 58.000 -0.103 0.000 1.170 71 F CB 0.078 39.012 39.000 -0.110 0.000 1.376 71 F HN 0.014 nan 8.300 nan 0.000 0.709 72 M N 0.685 120.059 119.600 -0.377 0.000 3.147 72 M HA 0.412 4.892 4.480 0.000 0.000 0.276 72 M C -1.883 174.237 176.300 -0.301 0.000 1.211 72 M CA -1.024 54.025 55.300 -0.419 0.000 0.820 72 M CB 1.833 34.034 32.600 -0.666 0.000 1.621 72 M HN 0.171 nan 8.290 nan 0.000 0.507 73 I N -1.013 119.439 120.570 -0.197 0.000 2.465 73 I HA 0.759 4.929 4.170 0.000 0.000 0.291 73 I C -1.301 174.809 176.117 -0.013 0.000 1.014 73 I CA -0.556 60.639 61.300 -0.174 0.000 1.093 73 I CB 2.008 39.795 38.000 -0.354 0.000 1.267 73 I HN 0.938 nan 8.210 nan 0.000 0.431 74 Q N 4.391 124.162 119.800 -0.048 0.000 2.312 74 Q HA 0.800 5.140 4.340 0.000 0.000 0.263 74 Q C -0.681 175.197 176.000 -0.204 0.000 0.995 74 Q CA -0.592 55.130 55.803 -0.136 0.000 0.853 74 Q CB 2.241 30.787 28.738 -0.321 0.000 1.300 74 Q HN 1.084 nan 8.270 nan 0.000 0.448 75 G N -0.128 108.348 108.800 -0.541 0.000 2.634 75 G HA2 0.537 4.497 3.960 0.000 0.000 0.309 75 G HA3 0.537 4.497 3.960 0.000 0.000 0.309 75 G C 0.041 174.507 174.900 -0.724 0.000 1.299 75 G CA -0.061 44.592 45.100 -0.745 0.000 0.798 75 G HN 1.099 nan 8.290 nan 0.000 0.490 76 G N -0.711 107.859 108.800 -0.383 0.000 2.176 76 G HA2 -0.194 3.766 3.960 0.000 0.000 0.232 76 G HA3 -0.194 3.766 3.960 0.000 0.000 0.232 76 G C 0.173 175.144 174.900 0.119 0.000 0.986 76 G CA 0.770 46.013 45.100 0.238 0.000 0.643 76 G HN 1.007 nan 8.290 nan 0.000 0.522 77 D N 0.960 121.324 120.400 -0.061 0.000 2.522 77 D HA 0.414 5.054 4.640 0.000 0.000 0.218 77 D C 1.462 177.666 176.300 -0.161 0.000 1.149 77 D CA -0.905 52.955 54.000 -0.234 0.000 0.981 77 D CB -0.854 39.782 40.800 -0.274 0.000 1.041 77 D HN 0.408 nan 8.370 nan 0.000 0.518 78 F N 0.787 120.774 119.950 0.063 0.000 2.797 78 F HA 0.129 4.656 4.527 0.000 0.000 0.302 78 F C 1.764 177.568 175.800 0.006 0.000 1.130 78 F CA 0.248 58.268 58.000 0.034 0.000 1.387 78 F CB -0.236 38.791 39.000 0.044 0.000 1.107 78 F HN 0.150 nan 8.300 nan 0.000 0.577 79 T N -2.695 111.864 114.554 0.009 0.000 3.044 79 T HA 0.158 4.508 4.350 0.000 0.000 0.237 79 T C 1.700 176.401 174.700 0.002 0.000 1.001 79 T CA 0.127 62.263 62.100 0.061 0.000 1.160 79 T CB -0.005 68.864 68.868 0.002 0.000 0.889 79 T HN 0.026 nan 8.240 nan 0.000 0.442 80 K N 0.763 121.124 120.400 -0.065 0.000 2.348 80 K HA 0.351 4.671 4.320 0.000 0.000 0.194 80 K C 1.758 178.306 176.600 -0.087 0.000 1.052 80 K CA 0.794 57.041 56.287 -0.067 0.000 1.004 80 K CB -0.003 32.447 32.500 -0.085 0.000 0.873 80 K HN 0.612 nan 8.250 nan 0.000 0.523 81 G N 3.446 112.171 108.800 -0.125 0.000 2.166 81 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 81 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 81 G C 0.138 174.905 174.900 -0.221 0.000 0.986 81 G CA 1.135 46.154 45.100 -0.135 0.000 0.683 81 G HN 0.477 nan 8.290 nan 0.000 0.527 82 D N -2.245 117.968 120.400 -0.312 0.000 2.539 82 D HA 0.419 5.059 4.640 0.000 0.000 0.232 82 D C 1.550 177.583 176.300 -0.445 0.000 1.256 82 D CA 0.701 54.519 54.000 -0.303 0.000 0.810 82 D CB -0.340 40.389 40.800 -0.119 0.000 1.090 82 D HN 1.436 nan 8.370 nan 0.000 0.519 83 G N 0.389 108.769 108.800 -0.699 0.000 2.213 83 G HA2 -0.317 3.643 3.960 0.000 0.000 0.226 83 G HA3 -0.317 3.643 3.960 0.000 0.000 0.226 83 G C 1.141 175.959 174.900 -0.137 0.000 0.992 83 G CA 0.669 45.544 45.100 -0.376 0.000 0.632 83 G HN 0.671 nan 8.290 nan 0.000 0.511 84 T N -1.442 113.029 114.554 -0.139 0.000 3.022 84 T HA 0.560 4.910 4.350 0.000 0.000 0.250 84 T C 1.463 176.116 174.700 -0.078 0.000 1.060 84 T CA 1.298 63.353 62.100 -0.074 0.000 1.013 84 T CB 0.764 69.599 68.868 -0.055 0.000 0.982 84 T HN 1.303 nan 8.240 nan 0.000 0.508 85 G N -0.039 108.688 108.800 -0.122 0.000 2.890 85 G HA2 0.640 4.600 3.960 0.000 0.000 0.189 85 G HA3 0.640 4.600 3.960 0.000 0.000 0.189 85 G C 0.255 175.049 174.900 -0.176 0.000 1.342 85 G CA -0.467 44.557 45.100 -0.125 0.000 1.026 85 G HN 1.187 nan 8.290 nan 0.000 0.579 86 G N -1.670 106.962 108.800 -0.282 0.000 2.629 86 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 86 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 86 G C -0.818 173.935 174.900 -0.246 0.000 1.232 86 G CA 0.224 45.034 45.100 -0.484 0.000 0.803 86 G HN 0.872 nan 8.290 nan 0.000 0.638 87 E N -0.742 119.334 120.200 -0.207 0.000 2.375 87 E HA 0.616 4.966 4.350 0.000 0.000 0.280 87 E C 0.317 177.025 176.600 0.179 0.000 0.972 87 E CA -0.183 56.260 56.400 0.072 0.000 0.782 87 E CB 1.568 31.350 29.700 0.138 0.000 1.229 87 E HN 1.274 nan 8.360 nan 0.000 0.439 88 S N 2.668 118.466 115.700 0.162 0.000 2.652 88 S HA 0.258 4.728 4.470 0.000 0.000 0.270 88 S C 1.545 176.073 174.600 -0.119 0.000 1.243 88 S CA -0.435 57.806 58.200 0.068 0.000 0.999 88 S CB 0.546 63.861 63.200 0.191 0.000 0.973 88 S HN 0.644 nan 8.310 nan 0.000 0.544 89 I N -2.121 118.198 120.570 -0.419 0.000 2.916 89 I HA 0.006 4.176 4.170 0.000 0.000 0.267 89 I C 0.651 176.542 176.117 -0.376 0.000 1.263 89 I CA 0.847 61.880 61.300 -0.445 0.000 1.471 89 I CB -0.596 37.048 38.000 -0.593 0.000 1.089 89 I HN 0.576 nan 8.210 nan 0.000 0.468 90 Y N 2.818 123.036 120.300 -0.137 0.000 2.461 90 Y HA 0.510 5.060 4.550 0.000 0.000 0.277 90 Y C 1.403 177.286 175.900 -0.030 0.000 1.182 90 Y CA -0.543 57.493 58.100 -0.106 0.000 1.276 90 Y CB -0.821 37.543 38.460 -0.159 0.000 1.087 90 Y HN 0.322 nan 8.280 nan 0.000 0.519 91 G N 0.012 108.862 108.800 0.083 0.000 3.137 91 G HA2 0.272 4.232 3.960 0.000 0.000 0.686 91 G HA3 0.272 4.232 3.960 0.000 0.000 0.686 91 G C 0.537 175.511 174.900 0.122 0.000 0.988 91 G CA -0.298 44.853 45.100 0.084 0.000 0.789 91 G HN 1.078 nan 8.290 nan 0.000 0.544 92 G N 2.102 110.966 108.800 0.108 0.000 2.550 92 G HA2 0.014 3.974 3.960 0.000 0.000 0.277 92 G HA3 0.014 3.974 3.960 0.000 0.000 0.277 92 G C 0.464 175.471 174.900 0.179 0.000 1.190 92 G CA 1.221 46.391 45.100 0.117 0.000 0.971 92 G HN 1.702 nan 8.290 nan 0.000 0.559 93 M N 0.202 119.918 119.600 0.193 0.000 2.724 93 M HA 0.744 5.224 4.480 0.000 0.000 0.310 93 M C -0.299 176.220 176.300 0.366 0.000 1.217 93 M CA -0.653 54.806 55.300 0.265 0.000 0.894 93 M CB 2.175 34.849 32.600 0.123 0.000 1.719 93 M HN 0.706 nan 8.290 nan 0.000 0.479 94 F N -1.953 118.068 119.950 0.118 0.000 2.593 94 F HA 0.706 5.233 4.527 0.000 0.000 0.320 94 F C -0.518 175.313 175.800 0.051 0.000 1.060 94 F CA -1.511 56.544 58.000 0.091 0.000 0.940 94 F CB 0.158 39.250 39.000 0.154 0.000 1.268 94 F HN 0.385 nan 8.300 nan 0.000 0.475 95 D N 0.498 120.943 120.400 0.075 0.000 2.325 95 D HA 0.078 4.718 4.640 0.000 0.000 0.237 95 D C -0.707 175.498 176.300 -0.159 0.000 1.328 95 D CA 0.327 54.298 54.000 -0.048 0.000 0.918 95 D CB 0.343 41.138 40.800 -0.007 0.000 1.156 95 D HN 0.459 nan 8.370 nan 0.000 0.485 96 D N 0.783 121.087 120.400 -0.161 0.000 2.232 96 D HA 0.137 4.777 4.640 0.000 0.000 0.242 96 D C 0.379 176.500 176.300 -0.298 0.000 1.093 96 D CA -0.166 53.672 54.000 -0.269 0.000 0.845 96 D CB 1.008 41.628 40.800 -0.299 0.000 1.124 96 D HN 0.242 nan 8.370 nan 0.000 0.467 97 E N 0.749 120.791 120.200 -0.262 0.000 2.605 97 E HA 0.058 4.408 4.350 0.000 0.000 0.255 97 E C 0.053 176.421 176.600 -0.386 0.000 1.369 97 E CA -0.477 55.802 56.400 -0.201 0.000 1.017 97 E CB 0.653 30.308 29.700 -0.075 0.000 1.086 97 E HN 0.274 nan 8.360 nan 0.000 0.605 98 E N 0.205 120.266 120.200 -0.231 0.000 2.413 98 E HA -0.046 4.304 4.350 0.000 0.000 0.263 98 E C -0.989 175.478 176.600 -0.220 0.000 1.015 98 E CA 0.200 56.478 56.400 -0.204 0.000 0.916 98 E CB 0.215 29.879 29.700 -0.060 0.000 0.947 98 E HN 0.219 nan 8.360 nan 0.000 0.440 99 F N 4.894 124.863 119.950 0.031 0.000 2.666 99 F HA 0.066 4.593 4.527 0.000 0.000 0.362 99 F C 1.174 176.983 175.800 0.016 0.000 1.190 99 F CA -0.241 57.780 58.000 0.035 0.000 1.328 99 F CB -0.366 38.662 39.000 0.045 0.000 1.682 99 F HN 0.330 nan 8.300 nan 0.000 0.623 100 V N -0.337 119.643 119.914 0.109 0.000 2.270 100 V HA -0.194 3.926 4.120 0.000 0.000 0.245 100 V C 1.573 177.677 176.094 0.016 0.000 1.043 100 V CA 1.065 63.392 62.300 0.046 0.000 1.014 100 V CB -0.331 31.488 31.823 -0.007 0.000 0.645 100 V HN 0.298 nan 8.190 nan 0.000 0.447 101 M N 1.277 120.874 119.600 -0.006 0.000 2.233 101 M HA 0.343 4.823 4.480 0.000 0.000 0.350 101 M C -0.112 176.161 176.300 -0.045 0.000 1.176 101 M CA 0.086 55.347 55.300 -0.066 0.000 1.150 101 M CB 0.545 33.085 32.600 -0.100 0.000 1.530 101 M HN 0.146 nan 8.290 nan 0.000 0.459 102 K N 1.644 122.004 120.400 -0.066 0.000 2.258 102 K HA 0.378 4.698 4.320 0.000 0.000 0.236 102 K C -0.182 176.349 176.600 -0.114 0.000 1.008 102 K CA -0.674 55.589 56.287 -0.040 0.000 0.869 102 K CB 0.637 33.160 32.500 0.037 0.000 1.171 102 K HN 0.554 nan 8.250 nan 0.000 0.447 103 H N 0.339 119.433 119.070 0.040 0.000 2.660 103 H HA 0.103 4.659 4.556 0.000 0.000 0.310 103 H C 0.059 175.411 175.328 0.040 0.000 1.080 103 H CA 0.068 56.139 56.048 0.039 0.000 1.145 103 H CB -0.034 29.764 29.762 0.060 0.000 1.432 103 H HN 0.447 nan 8.280 nan 0.000 0.542 104 D N 0.636 121.100 120.400 0.106 0.000 2.264 104 D HA -0.084 4.556 4.640 0.000 0.000 0.208 104 D C 0.946 177.288 176.300 0.070 0.000 0.966 104 D CA 0.864 54.913 54.000 0.082 0.000 0.864 104 D CB 0.337 41.169 40.800 0.053 0.000 0.933 104 D HN 0.744 nan 8.370 nan 0.000 0.499 105 E N 0.203 120.442 120.200 0.064 0.000 2.299 105 E HA 0.482 4.832 4.350 0.000 0.000 0.265 105 E C -2.797 173.836 176.600 0.055 0.000 0.911 105 E CA -2.060 54.378 56.400 0.062 0.000 0.789 105 E CB 2.501 32.242 29.700 0.067 0.000 1.246 105 E HN -0.197 nan 8.360 nan 0.000 0.427 106 P HA 0.119 nan 4.420 nan 0.000 0.276 106 P C -0.456 176.857 177.300 0.022 0.000 1.244 106 P CA -0.237 62.812 63.100 -0.084 0.000 0.801 106 P CB 0.128 31.711 31.700 -0.195 0.000 1.006 107 F N -2.838 117.118 119.950 0.010 0.000 2.999 107 F HA -0.194 4.333 4.527 0.000 0.000 0.291 107 F C 0.611 176.361 175.800 -0.084 0.000 0.824 107 F CA 0.428 58.409 58.000 -0.031 0.000 1.255 107 F CB -2.538 36.450 39.000 -0.021 0.000 1.333 107 F HN 0.137 nan 8.300 nan 0.000 0.502 108 V N -1.960 117.953 119.914 -0.001 0.000 2.617 108 V HA 0.846 4.966 4.120 0.000 0.000 0.298 108 V C 0.379 176.291 176.094 -0.303 0.000 1.048 108 V CA -1.121 61.101 62.300 -0.130 0.000 0.964 108 V CB 1.864 33.596 31.823 -0.152 0.000 1.004 108 V HN 0.044 nan 8.190 nan 0.000 0.466 109 V N 3.050 122.648 119.914 -0.527 0.000 2.481 109 V HA 0.705 4.825 4.120 0.000 0.000 0.286 109 V C 0.362 175.811 176.094 -1.075 0.000 1.042 109 V CA 0.138 61.943 62.300 -0.824 0.000 0.928 109 V CB 0.927 32.052 31.823 -1.164 0.000 0.986 109 V HN 1.158 nan 8.190 nan 0.000 0.462 110 S N 4.063 119.198 115.700 -0.941 0.000 2.618 110 S HA 0.718 5.189 4.470 0.000 0.000 0.277 110 S C -0.875 173.674 174.600 -0.085 0.000 1.138 110 S CA -0.832 56.998 58.200 -0.617 0.000 0.844 110 S CB 1.673 64.395 63.200 -0.798 0.000 1.127 110 S HN 0.553 nan 8.310 nan 0.000 0.474 111 M N 2.997 122.836 119.600 0.398 0.000 2.180 111 M HA 0.458 4.938 4.480 0.000 0.000 0.358 111 M C 0.286 177.024 176.300 0.730 0.000 1.233 111 M CA -0.417 55.213 55.300 0.550 0.000 1.114 111 M CB 0.462 33.303 32.600 0.402 0.000 1.594 111 M HN 0.769 nan 8.290 nan 0.000 0.467 112 A N 4.509 127.733 122.820 0.672 0.000 2.316 112 A HA 0.681 5.002 4.320 0.000 0.000 0.284 112 A C 0.092 177.920 177.584 0.406 0.000 1.115 112 A CA -0.409 51.971 52.037 0.573 0.000 0.812 112 A CB 0.372 19.587 19.000 0.358 0.000 1.064 112 A HN 0.971 nan 8.150 nan 0.000 0.489 113 N N -0.380 118.536 118.700 0.360 0.000 3.506 113 N HA 0.520 5.260 4.740 0.000 0.000 0.331 113 N C -0.979 174.612 175.510 0.134 0.000 1.631 113 N CA -0.474 52.680 53.050 0.174 0.000 0.786 113 N CB 0.735 39.265 38.487 0.072 0.000 2.023 113 N HN 0.454 nan 8.380 nan 0.000 0.621 114 K N -1.544 118.896 120.400 0.067 0.000 3.365 114 K HA 0.599 4.920 4.320 0.000 0.000 0.187 114 K C -0.099 176.516 176.600 0.025 0.000 1.062 114 K CA -0.417 55.901 56.287 0.052 0.000 0.882 114 K CB 0.086 32.613 32.500 0.044 0.000 0.750 114 K HN 0.960 nan 8.250 nan 0.000 0.479 115 G N 1.362 110.165 108.800 0.005 0.000 2.343 115 G HA2 -0.073 3.887 3.960 0.000 0.000 0.562 115 G HA3 -0.073 3.887 3.960 0.000 0.000 0.562 115 G C -3.116 171.777 174.900 -0.011 0.000 1.269 115 G CA -1.204 43.893 45.100 -0.005 0.000 1.011 115 G HN 0.059 nan 8.290 nan 0.000 0.498 116 P HA 0.230 nan 4.420 nan 0.000 0.268 116 P C 0.093 177.398 177.300 0.008 0.000 1.204 116 P CA 0.301 63.414 63.100 0.021 0.000 0.768 116 P CB 0.201 31.919 31.700 0.029 0.000 0.842 117 N N 0.566 119.265 118.700 -0.002 0.000 2.725 117 N HA -0.142 4.598 4.740 0.000 0.000 0.251 117 N C -0.139 175.346 175.510 -0.042 0.000 1.031 117 N CA 1.480 54.509 53.050 -0.034 0.000 0.720 117 N CB -1.727 36.754 38.487 -0.010 0.000 0.930 117 N HN 0.559 nan 8.380 nan 0.000 0.543 118 T N -4.063 110.459 114.554 -0.054 0.000 3.296 118 T HA 0.139 4.489 4.350 0.000 0.000 0.285 118 T C 0.284 174.951 174.700 -0.055 0.000 1.014 118 T CA -0.616 61.466 62.100 -0.031 0.000 0.920 118 T CB 0.433 69.304 68.868 0.004 0.000 1.143 118 T HN 0.042 nan 8.240 nan 0.000 0.522 119 N N 1.620 120.196 118.700 -0.207 0.000 2.454 119 N HA 0.347 5.088 4.740 0.000 0.000 0.260 119 N C 0.822 176.294 175.510 -0.063 0.000 1.218 119 N CA 0.642 53.517 53.050 -0.291 0.000 0.904 119 N CB 1.533 39.449 38.487 -0.951 0.000 1.065 119 N HN 0.586 nan 8.380 nan 0.000 0.462 120 G N 0.310 109.188 108.800 0.131 0.000 2.665 120 G HA2 0.069 4.029 3.960 0.000 0.000 0.204 120 G HA3 0.069 4.029 3.960 0.000 0.000 0.204 120 G C 0.626 175.702 174.900 0.293 0.000 1.883 120 G CA 0.239 45.470 45.100 0.218 0.000 0.734 120 G HN 0.544 nan 8.290 nan 0.000 0.811 121 S N -0.994 114.826 115.700 0.200 0.000 2.628 121 S HA 0.268 4.739 4.470 0.000 0.000 0.246 121 S C 0.612 175.519 174.600 0.512 0.000 1.062 121 S CA -0.099 58.289 58.200 0.313 0.000 1.028 121 S CB 0.156 63.369 63.200 0.022 0.000 0.985 121 S HN 0.369 nan 8.310 nan 0.000 0.551 122 Q N 1.377 121.360 119.800 0.304 0.000 2.337 122 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 122 Q C -0.658 175.625 176.000 0.471 0.000 1.002 122 Q CA 0.093 56.069 55.803 0.287 0.000 0.888 122 Q CB 0.461 29.294 28.738 0.159 0.000 1.222 122 Q HN 0.673 nan 8.270 nan 0.000 0.400 123 F N 0.200 120.365 119.950 0.358 0.000 2.726 123 F HA 0.815 5.342 4.527 0.000 0.000 0.324 123 F C -1.302 174.741 175.800 0.406 0.000 1.140 123 F CA -1.599 56.639 58.000 0.396 0.000 0.964 123 F CB 1.164 40.417 39.000 0.422 0.000 1.399 123 F HN 0.426 nan 8.300 nan 0.000 0.491 124 F N -0.633 119.500 119.950 0.306 0.000 2.693 124 F HA 0.820 5.347 4.527 0.000 0.000 0.309 124 F C -2.143 173.741 175.800 0.140 0.000 1.129 124 F CA -1.931 56.124 58.000 0.093 0.000 0.948 124 F CB 1.370 40.295 39.000 -0.125 0.000 1.315 124 F HN 0.502 nan 8.300 nan 0.000 0.447 125 I N 2.254 122.927 120.570 0.171 0.000 2.418 125 I HA 0.433 4.603 4.170 0.000 0.000 0.287 125 I C -0.092 176.033 176.117 0.013 0.000 1.008 125 I CA -0.813 60.505 61.300 0.030 0.000 1.104 125 I CB 2.407 40.478 38.000 0.119 0.000 1.264 125 I HN 0.885 nan 8.210 nan 0.000 0.438 126 T N 0.331 114.860 114.554 -0.042 0.000 2.874 126 T HA 0.340 4.690 4.350 0.000 0.000 0.281 126 T C 0.768 175.246 174.700 -0.370 0.000 0.994 126 T CA -0.118 61.915 62.100 -0.112 0.000 1.015 126 T CB 1.518 70.384 68.868 -0.002 0.000 1.028 126 T HN 0.754 nan 8.240 nan 0.000 0.523 127 T N -2.949 111.357 114.554 -0.414 0.000 3.058 127 T HA 0.368 4.718 4.350 0.000 0.000 0.278 127 T C 0.513 174.945 174.700 -0.447 0.000 0.974 127 T CA 0.215 61.853 62.100 -0.770 0.000 0.893 127 T CB -0.228 68.404 68.868 -0.392 0.000 1.138 127 T HN 1.118 nan 8.240 nan 0.000 0.529 128 T N -0.975 113.463 114.554 -0.194 0.000 2.821 128 T HA 0.623 4.973 4.350 0.000 0.000 0.306 128 T C -3.512 171.209 174.700 0.035 0.000 1.313 128 T CA -1.748 60.321 62.100 -0.051 0.000 1.012 128 T CB 1.342 70.225 68.868 0.025 0.000 1.298 128 T HN -0.229 nan 8.240 nan 0.000 0.502 129 P HA 0.435 nan 4.420 nan 0.000 0.266 129 P C -0.615 176.781 177.300 0.161 0.000 1.195 129 P CA -0.219 62.943 63.100 0.104 0.000 0.768 129 P CB 0.351 32.100 31.700 0.080 0.000 0.838 130 A N 4.615 127.551 122.820 0.194 0.000 3.365 130 A HA 0.316 4.636 4.320 0.000 0.000 0.258 130 A C -1.540 176.058 177.584 0.024 0.000 0.964 130 A CA -0.773 51.373 52.037 0.183 0.000 0.988 130 A CB 0.187 19.328 19.000 0.234 0.000 1.193 130 A HN 0.345 nan 8.150 nan 0.000 0.508 131 P HA -0.251 nan 4.420 nan 0.000 0.218 131 P C 1.050 178.367 177.300 0.028 0.000 1.146 131 P CA 1.553 64.708 63.100 0.092 0.000 0.813 131 P CB -0.389 31.370 31.700 0.098 0.000 0.778 132 H N -0.575 118.477 119.070 -0.030 0.000 2.568 132 H HA 0.054 4.610 4.556 0.000 0.000 0.281 132 H C 1.311 176.611 175.328 -0.048 0.000 1.028 132 H CA 0.450 56.468 56.048 -0.049 0.000 1.199 132 H CB -0.995 28.717 29.762 -0.083 0.000 1.352 132 H HN 0.234 nan 8.280 nan 0.000 0.605 133 L N 0.350 121.277 121.223 -0.495 0.000 2.766 133 L HA 0.156 4.496 4.340 0.000 0.000 0.242 133 L C 0.092 176.927 176.870 -0.059 0.000 1.136 133 L CA -0.343 54.267 54.840 -0.384 0.000 0.933 133 L CB 0.025 41.617 42.059 -0.779 0.000 1.241 133 L HN 0.014 nan 8.230 nan 0.000 0.522 134 N N 1.871 120.593 118.700 0.035 0.000 2.492 134 N HA 0.025 4.765 4.740 0.000 0.000 0.260 134 N C 0.323 175.738 175.510 -0.158 0.000 1.215 134 N CA 0.278 53.395 53.050 0.111 0.000 0.923 134 N CB 0.436 38.982 38.487 0.098 0.000 1.092 134 N HN 0.134 nan 8.380 nan 0.000 0.448 135 N N 0.101 118.524 118.700 -0.461 0.000 2.850 135 N HA -0.173 4.568 4.740 0.000 0.000 0.249 135 N C 0.454 175.147 175.510 -1.361 0.000 1.060 135 N CA 1.084 53.430 53.050 -1.173 0.000 0.825 135 N CB -1.216 36.984 38.487 -0.478 0.000 1.132 135 N HN 0.753 nan 8.380 nan 0.000 0.564 136 I N -5.760 114.299 120.570 -0.852 0.000 4.967 136 I HA 0.197 4.367 4.170 0.000 0.000 0.361 136 I C -0.369 175.546 176.117 -0.336 0.000 1.230 136 I CA -0.073 60.956 61.300 -0.452 0.000 1.420 136 I CB 0.573 38.423 38.000 -0.249 0.000 1.716 136 I HN -0.082 nan 8.210 nan 0.000 0.578 137 H N 2.453 121.662 119.070 0.231 0.000 2.934 137 H HA 0.431 4.987 4.556 0.000 0.000 0.340 137 H C -0.884 174.788 175.328 0.573 0.000 1.008 137 H CA -0.564 55.761 56.048 0.462 0.000 1.317 137 H CB 3.257 33.318 29.762 0.498 0.000 1.670 137 H HN -0.146 nan 8.280 nan 0.000 0.516 138 V N 4.556 124.817 119.914 0.578 0.000 2.421 138 V HA -0.009 4.111 4.120 0.000 0.000 0.271 138 V C 0.685 176.975 176.094 0.326 0.000 1.031 138 V CA -0.234 62.307 62.300 0.402 0.000 1.032 138 V CB 0.618 32.551 31.823 0.184 0.000 1.009 138 V HN 0.402 nan 8.190 nan 0.000 0.477 139 V N 7.287 127.296 119.914 0.158 0.000 2.530 139 V HA 0.277 4.398 4.120 0.000 0.000 0.282 139 V C 0.512 176.680 176.094 0.123 0.000 1.048 139 V CA 0.181 62.444 62.300 -0.061 0.000 0.997 139 V CB 0.857 32.511 31.823 -0.282 0.000 0.987 139 V HN 0.933 nan 8.190 nan 0.000 0.477 140 F N 1.807 121.752 119.950 -0.008 0.000 2.915 140 F HA 0.792 5.319 4.527 0.000 0.000 0.347 140 F C 0.467 176.293 175.800 0.043 0.000 1.104 140 F CA -0.034 58.010 58.000 0.073 0.000 1.126 140 F CB 0.172 39.187 39.000 0.025 0.000 1.145 140 F HN 0.534 nan 8.300 nan 0.000 0.541 141 G N 0.786 109.335 108.800 -0.419 0.000 2.649 141 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 141 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 141 G C -2.293 172.390 174.900 -0.362 0.000 1.426 141 G CA -1.068 43.753 45.100 -0.466 0.000 0.794 141 G HN 0.214 nan 8.290 nan 0.000 0.483 142 K N 0.170 120.372 120.400 -0.332 0.000 2.501 142 K HA 0.549 4.869 4.320 0.000 0.000 0.252 142 K C -0.898 175.621 176.600 -0.135 0.000 0.934 142 K CA -0.637 55.553 56.287 -0.160 0.000 0.797 142 K CB 2.624 35.090 32.500 -0.058 0.000 1.270 142 K HN 0.349 nan 8.250 nan 0.000 0.431 143 V N 4.714 124.588 119.914 -0.066 0.000 2.572 143 V HA 0.004 4.124 4.120 0.000 0.000 0.291 143 V C 1.212 177.249 176.094 -0.094 0.000 1.039 143 V CA 0.050 62.304 62.300 -0.078 0.000 1.055 143 V CB 1.033 32.801 31.823 -0.091 0.000 0.969 143 V HN 0.720 nan 8.190 nan 0.000 0.482 144 V N 1.475 121.338 119.914 -0.085 0.000 3.523 144 V HA 0.377 4.497 4.120 0.000 0.000 0.255 144 V C 0.605 176.648 176.094 -0.085 0.000 1.226 144 V CA 0.743 62.999 62.300 -0.074 0.000 1.092 144 V CB 0.267 32.058 31.823 -0.053 0.000 0.817 144 V HN 0.868 nan 8.190 nan 0.000 0.458 145 S N -1.275 114.371 115.700 -0.091 0.000 2.547 145 S HA 0.665 5.135 4.470 0.000 0.000 0.270 145 S C 0.328 174.869 174.600 -0.097 0.000 1.150 145 S CA 0.440 58.585 58.200 -0.093 0.000 0.850 145 S CB 1.194 64.360 63.200 -0.057 0.000 1.118 145 S HN 1.995 nan 8.310 nan 0.000 0.461 146 G N 1.627 110.362 108.800 -0.109 0.000 2.132 146 G HA2 -0.247 3.713 3.960 0.000 0.000 0.228 146 G HA3 -0.247 3.713 3.960 0.000 0.000 0.228 146 G C 0.467 175.274 174.900 -0.155 0.000 1.000 146 G CA 0.577 45.623 45.100 -0.090 0.000 0.693 146 G HN 0.779 nan 8.290 nan 0.000 0.515 147 Q N 0.476 120.096 119.800 -0.300 0.000 2.135 147 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 147 Q C 2.539 178.390 176.000 -0.248 0.000 0.981 147 Q CA 1.991 57.441 55.803 -0.589 0.000 0.856 147 Q CB -0.146 27.998 28.738 -0.990 0.000 0.902 147 Q HN 0.833 nan 8.270 nan 0.000 0.425 148 E N 0.157 120.280 120.200 -0.128 0.000 2.153 148 E HA -0.147 4.204 4.350 0.000 0.000 0.194 148 E C 1.836 178.444 176.600 0.012 0.000 0.988 148 E CA 1.401 57.788 56.400 -0.021 0.000 0.811 148 E CB -0.421 29.264 29.700 -0.025 0.000 0.746 148 E HN 0.267 nan 8.360 nan 0.000 0.466 149 V N 1.576 121.484 119.914 -0.009 0.000 2.358 149 V HA -0.204 3.916 4.120 0.000 0.000 0.246 149 V C 2.714 178.810 176.094 0.004 0.000 1.047 149 V CA 1.419 63.722 62.300 0.005 0.000 1.035 149 V CB -0.335 31.493 31.823 0.009 0.000 0.658 149 V HN 0.110 nan 8.190 nan 0.000 0.452 150 V N 0.003 119.932 119.914 0.025 0.000 2.295 150 V HA -0.288 3.832 4.120 0.000 0.000 0.246 150 V C 2.596 178.745 176.094 0.092 0.000 1.049 150 V CA 2.716 65.042 62.300 0.042 0.000 1.024 150 V CB -1.018 30.939 31.823 0.222 0.000 0.648 150 V HN 0.612 nan 8.190 nan 0.000 0.447 151 T N -0.472 114.204 114.554 0.203 0.000 2.708 151 T HA -0.268 4.082 4.350 0.000 0.000 0.266 151 T C 1.950 176.789 174.700 0.231 0.000 1.037 151 T CA 1.942 64.199 62.100 0.263 0.000 1.146 151 T CB -0.241 68.784 68.868 0.262 0.000 0.865 151 T HN 0.467 nan 8.240 nan 0.000 0.435 152 K N 0.629 121.104 120.400 0.126 0.000 2.147 152 K HA -0.013 4.307 4.320 0.000 0.000 0.205 152 K C 2.158 178.801 176.600 0.072 0.000 1.049 152 K CA 1.079 57.426 56.287 0.100 0.000 0.936 152 K CB -0.261 32.271 32.500 0.053 0.000 0.722 152 K HN 0.331 nan 8.250 nan 0.000 0.446 153 I N 0.763 121.336 120.570 0.005 0.000 2.193 153 I HA -0.223 3.947 4.170 0.000 0.000 0.240 153 I C 2.493 178.560 176.117 -0.084 0.000 1.084 153 I CA 1.309 62.568 61.300 -0.069 0.000 1.365 153 I CB -0.310 37.558 38.000 -0.219 0.000 1.064 153 I HN 0.353 nan 8.210 nan 0.000 0.410 154 E N 0.645 120.778 120.200 -0.113 0.000 2.209 154 E HA -0.241 4.109 4.350 0.000 0.000 0.196 154 E C 1.027 177.398 176.600 -0.381 0.000 0.993 154 E CA 1.393 57.642 56.400 -0.252 0.000 0.819 154 E CB 0.027 29.539 29.700 -0.313 0.000 0.745 154 E HN 0.537 nan 8.360 nan 0.000 0.477 155 Y N 0.218 120.506 120.300 -0.020 0.000 2.645 155 Y HA 0.256 4.806 4.550 0.000 0.000 0.307 155 Y C 0.054 175.951 175.900 -0.005 0.000 1.151 155 Y CA -0.370 57.725 58.100 -0.008 0.000 1.291 155 Y CB 0.277 38.737 38.460 -0.000 0.000 1.135 155 Y HN -0.054 nan 8.280 nan 0.000 0.523 156 L N 0.748 121.994 121.223 0.039 0.000 2.418 156 L HA 0.210 4.550 4.340 0.000 0.000 0.265 156 L C 0.588 177.470 176.870 0.021 0.000 1.143 156 L CA -0.656 54.206 54.840 0.037 0.000 0.809 156 L CB 0.843 42.913 42.059 0.019 0.000 1.124 156 L HN 0.060 nan 8.230 nan 0.000 0.456 157 K N 1.354 121.772 120.400 0.029 0.000 2.448 157 K HA 0.117 4.437 4.320 0.000 0.000 0.278 157 K C -0.208 176.400 176.600 0.012 0.000 1.009 157 K CA -0.018 56.282 56.287 0.022 0.000 0.995 157 K CB 0.568 33.083 32.500 0.025 0.000 0.917 157 K HN 0.766 nan 8.250 nan 0.000 0.481 158 T N 0.464 115.021 114.554 0.005 0.000 2.907 158 T HA 0.344 4.694 4.350 0.000 0.000 0.290 158 T C -0.087 174.617 174.700 0.006 0.000 1.066 158 T CA -1.123 60.978 62.100 0.003 0.000 1.012 158 T CB 1.188 70.049 68.868 -0.012 0.000 1.184 158 T HN 0.711 nan 8.240 nan 0.000 0.522 159 N N 0.093 118.799 118.700 0.009 0.000 2.431 159 N HA 0.174 4.914 4.740 0.000 0.000 0.289 159 N C 1.576 177.089 175.510 0.006 0.000 1.277 159 N CA -0.017 53.039 53.050 0.010 0.000 0.972 159 N CB -0.055 38.440 38.487 0.014 0.000 1.143 159 N HN 0.775 nan 8.380 nan 0.000 0.578 160 S N -1.056 114.647 115.700 0.006 0.000 2.419 160 S HA -0.119 4.352 4.470 0.000 0.000 0.235 160 S C 0.907 175.508 174.600 0.003 0.000 1.019 160 S CA 0.880 59.082 58.200 0.003 0.000 0.982 160 S CB -0.406 62.795 63.200 0.003 0.000 0.789 160 S HN 0.628 nan 8.310 nan 0.000 0.490 161 K N 1.143 121.548 120.400 0.008 0.000 2.570 161 K HA 0.258 4.578 4.320 0.000 0.000 0.210 161 K C -0.321 176.285 176.600 0.010 0.000 1.048 161 K CA -0.162 56.132 56.287 0.011 0.000 1.167 161 K CB -0.036 32.476 32.500 0.019 0.000 0.892 161 K HN 0.243 nan 8.250 nan 0.000 0.480 162 N N 1.423 120.122 118.700 -0.001 0.000 2.753 162 N HA -0.218 4.522 4.740 0.000 0.000 0.251 162 N C -0.161 175.342 175.510 -0.011 0.000 1.097 162 N CA 0.888 53.930 53.050 -0.014 0.000 0.786 162 N CB -0.882 37.589 38.487 -0.027 0.000 1.137 162 N HN 0.433 nan 8.380 nan 0.000 0.566 163 R N 1.320 121.828 120.500 0.013 0.000 2.308 163 R HA 0.319 4.659 4.340 0.000 0.000 0.305 163 R C -2.544 173.770 176.300 0.023 0.000 1.053 163 R CA -1.168 54.950 56.100 0.030 0.000 0.957 163 R CB 0.860 31.194 30.300 0.056 0.000 1.022 163 R HN -0.198 nan 8.270 nan 0.000 0.461 164 P HA -0.037 nan 4.420 nan 0.000 0.265 164 P C 0.265 177.584 177.300 0.033 0.000 1.193 164 P CA 0.165 63.281 63.100 0.026 0.000 0.765 164 P CB 0.591 32.313 31.700 0.037 0.000 0.823 165 L N 1.519 122.758 121.223 0.027 0.000 2.201 165 L HA -0.066 4.274 4.340 0.000 0.000 0.212 165 L C 1.331 178.221 176.870 0.032 0.000 1.105 165 L CA 0.885 55.742 54.840 0.028 0.000 0.775 165 L CB -0.541 41.531 42.059 0.023 0.000 0.913 165 L HN 0.405 nan 8.230 nan 0.000 0.440 166 A N -0.512 122.330 122.820 0.036 0.000 2.271 166 A HA 0.288 4.608 4.320 0.000 0.000 0.288 166 A C -0.654 176.961 177.584 0.052 0.000 1.094 166 A CA -0.524 51.538 52.037 0.041 0.000 0.828 166 A CB 0.335 19.359 19.000 0.040 0.000 1.091 166 A HN 0.036 nan 8.150 nan 0.000 0.493 167 D N 1.232 121.665 120.400 0.055 0.000 2.396 167 D HA 0.383 5.023 4.640 0.000 0.000 0.225 167 D C -0.632 175.719 176.300 0.086 0.000 1.121 167 D CA 0.104 54.144 54.000 0.067 0.000 0.853 167 D CB 1.224 42.058 40.800 0.056 0.000 1.043 167 D HN 0.108 nan 8.370 nan 0.000 0.500 168 V N 3.327 123.311 119.914 0.116 0.000 2.353 168 V HA 0.201 4.321 4.120 0.000 0.000 0.264 168 V C 0.406 176.612 176.094 0.186 0.000 1.049 168 V CA -0.523 61.877 62.300 0.167 0.000 0.896 168 V CB 1.032 32.990 31.823 0.224 0.000 1.025 168 V HN 0.196 nan 8.190 nan 0.000 0.475 169 V N 6.126 126.130 119.914 0.151 0.000 2.555 169 V HA 0.444 4.564 4.120 0.000 0.000 0.302 169 V C 0.187 176.358 176.094 0.130 0.000 1.038 169 V CA -0.670 61.700 62.300 0.116 0.000 0.887 169 V CB 2.324 34.194 31.823 0.078 0.000 0.991 169 V HN 0.660 nan 8.190 nan 0.000 0.434 170 I N 4.897 125.523 120.570 0.094 0.000 2.372 170 I HA 0.009 4.179 4.170 0.000 0.000 0.298 170 I C 1.252 177.405 176.117 0.061 0.000 1.137 170 I CA -0.035 61.322 61.300 0.095 0.000 1.314 170 I CB 0.839 38.863 38.000 0.041 0.000 1.444 170 I HN 0.641 nan 8.210 nan 0.000 0.541 171 L N 6.621 127.896 121.223 0.086 0.000 2.046 171 L HA -0.050 4.290 4.340 0.000 0.000 0.208 171 L C 0.600 177.505 176.870 0.059 0.000 1.077 171 L CA 1.923 56.803 54.840 0.068 0.000 0.747 171 L CB -0.400 41.708 42.059 0.082 0.000 0.896 171 L HN 0.701 nan 8.230 nan 0.000 0.432 172 N N -2.022 116.736 118.700 0.097 0.000 2.825 172 N HA 0.560 5.300 4.740 0.000 0.000 0.253 172 N C -1.733 173.827 175.510 0.083 0.000 1.426 172 N CA -0.035 53.079 53.050 0.107 0.000 0.851 172 N CB 1.624 40.237 38.487 0.210 0.000 1.470 172 N HN 0.312 nan 8.380 nan 0.000 0.517 173 C N -0.669 118.573 119.300 -0.097 0.000 3.289 173 C HA 1.022 5.482 4.460 0.000 0.000 0.354 173 C C 0.093 174.617 174.990 -0.776 0.000 1.201 173 C CA -0.114 58.526 59.018 -0.630 0.000 1.199 173 C CB 0.965 28.502 27.740 -0.339 0.000 1.511 173 C HN 1.033 nan 8.230 nan 0.000 0.506 174 G N 0.557 108.552 108.800 -1.341 0.000 2.393 174 G HA2 0.564 4.524 3.960 0.000 0.000 0.264 174 G HA3 0.564 4.524 3.960 0.000 0.000 0.264 174 G C -2.046 172.634 174.900 -0.366 0.000 1.221 174 G CA 0.115 44.871 45.100 -0.573 0.000 0.912 174 G HN 1.242 nan 8.290 nan 0.000 0.483 175 E N -0.444 119.757 120.200 0.001 0.000 2.212 175 E HA 0.619 4.969 4.350 0.000 0.000 0.268 175 E C -0.917 175.818 176.600 0.225 0.000 0.902 175 E CA -0.782 55.680 56.400 0.103 0.000 0.779 175 E CB 1.730 31.455 29.700 0.043 0.000 1.172 175 E HN 0.339 nan 8.360 nan 0.000 0.409 176 L N 5.057 126.406 121.223 0.209 0.000 2.288 176 L HA 0.287 4.627 4.340 0.000 0.000 0.283 176 L C -0.238 176.684 176.870 0.086 0.000 1.072 176 L CA -0.747 54.185 54.840 0.153 0.000 0.862 176 L CB 0.785 42.924 42.059 0.133 0.000 1.245 176 L HN 0.450 nan 8.230 nan 0.000 0.432 177 V N 0.000 119.956 119.914 0.069 0.000 2.409 177 V HA 0.000 4.120 4.120 0.000 0.000 0.244 177 V CA 0.000 62.326 62.300 0.044 0.000 1.235 177 V CB 0.000 31.845 31.823 0.036 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556