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 3bdm_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 175.014 174.900 0.191 0.000 0.946 5 G CA 0.000 45.187 45.100 0.145 0.000 0.502 6 T N -4.240 110.303 114.554 -0.019 0.000 2.671 6 T HA 0.609 4.959 4.350 -0.000 0.000 0.300 6 T C 0.966 175.502 174.700 -0.273 0.000 1.238 6 T CA 0.654 62.737 62.100 -0.028 0.000 1.020 6 T CB 1.240 70.105 68.868 -0.005 0.000 1.503 6 T HN 2.577 nan 8.240 nan 0.000 0.497 7 G N -0.451 108.259 108.800 -0.150 0.000 2.143 7 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 7 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 7 G C 0.274 175.075 174.900 -0.165 0.000 0.981 7 G CA 0.433 45.436 45.100 -0.161 0.000 0.665 7 G HN 0.824 nan 8.290 nan 0.000 0.528 8 Y N 1.290 121.571 120.300 -0.030 0.000 2.584 8 Y HA 0.165 4.715 4.550 -0.000 0.000 0.317 8 Y C 1.909 177.840 175.900 0.051 0.000 1.208 8 Y CA 0.985 59.107 58.100 0.036 0.000 1.299 8 Y CB 0.297 38.822 38.460 0.109 0.000 1.047 8 Y HN 0.505 nan 8.280 nan 0.000 0.506 9 D N -1.737 118.706 120.400 0.072 0.000 2.535 9 D HA 0.070 4.710 4.640 -0.000 0.000 0.229 9 D C 0.893 177.240 176.300 0.079 0.000 1.238 9 D CA 0.170 54.203 54.000 0.054 0.000 0.824 9 D CB -0.506 40.263 40.800 -0.052 0.000 1.045 9 D HN 0.363 nan 8.370 nan 0.000 0.500 10 L N -0.592 120.661 121.223 0.049 0.000 2.515 10 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 10 L C 0.856 177.744 176.870 0.029 0.000 1.079 10 L CA 0.238 55.103 54.840 0.042 0.000 0.857 10 L CB 0.366 42.430 42.059 0.008 0.000 1.050 10 L HN -0.119 nan 8.230 nan 0.000 0.476 11 S N -0.296 115.417 115.700 0.023 0.000 2.482 11 S HA 0.184 4.654 4.470 -0.000 0.000 0.303 11 S C 0.601 175.199 174.600 -0.003 0.000 1.091 11 S CA -0.589 57.618 58.200 0.010 0.000 1.057 11 S CB 1.664 64.869 63.200 0.009 0.000 1.031 11 S HN 0.107 nan 8.310 nan 0.000 0.485 12 N N 1.880 120.570 118.700 -0.017 0.000 2.453 12 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 12 N C 1.205 176.658 175.510 -0.095 0.000 1.041 12 N CA 1.371 54.393 53.050 -0.047 0.000 0.900 12 N CB 0.128 38.594 38.487 -0.034 0.000 0.961 12 N HN 0.480 nan 8.380 nan 0.000 0.443 13 S N -1.680 113.961 115.700 -0.098 0.000 2.650 13 S HA 0.249 4.719 4.470 -0.000 0.000 0.240 13 S C -0.013 174.454 174.600 -0.221 0.000 1.007 13 S CA -0.698 57.391 58.200 -0.185 0.000 0.984 13 S CB -0.173 62.928 63.200 -0.166 0.000 0.910 13 S HN -0.078 nan 8.310 nan 0.000 0.509 14 V N 2.702 122.550 119.914 -0.110 0.000 2.530 14 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 14 V C -0.261 175.814 176.094 -0.033 0.000 1.048 14 V CA -0.434 61.859 62.300 -0.013 0.000 0.997 14 V CB -0.277 31.620 31.823 0.124 0.000 0.987 14 V HN 0.399 nan 8.190 nan 0.000 0.477 15 F N 3.162 123.152 119.950 0.067 0.000 2.410 15 F HA 0.398 4.925 4.527 -0.000 0.000 0.348 15 F C 1.109 176.904 175.800 -0.008 0.000 1.106 15 F CA -0.052 57.953 58.000 0.008 0.000 1.163 15 F CB 1.379 40.367 39.000 -0.020 0.000 1.129 15 F HN 0.648 nan 8.300 nan 0.000 0.516 16 S N 3.175 118.957 115.700 0.137 0.000 2.645 16 S HA 0.327 4.797 4.470 -0.000 0.000 0.266 16 S C -2.113 172.326 174.600 -0.268 0.000 1.258 16 S CA -1.282 56.815 58.200 -0.172 0.000 0.990 16 S CB 0.914 64.232 63.200 0.197 0.000 0.967 16 S HN 0.386 nan 8.310 nan 0.000 0.556 17 P HA 0.121 nan 4.420 nan 0.000 0.249 17 P C 0.121 177.347 177.300 -0.123 0.000 1.227 17 P CA 0.843 63.785 63.100 -0.263 0.000 0.753 17 P CB -0.635 30.916 31.700 -0.248 0.000 0.966 18 G N -0.959 107.827 108.800 -0.023 0.000 2.533 18 G HA2 0.433 4.393 3.960 -0.000 0.000 0.310 18 G HA3 0.433 4.393 3.960 -0.000 0.000 0.310 18 G C 1.025 175.909 174.900 -0.026 0.000 1.266 18 G CA -0.085 44.999 45.100 -0.027 0.000 0.967 18 G HN 0.159 nan 8.290 nan 0.000 0.493 19 G N 1.995 110.777 108.800 -0.030 0.000 2.335 19 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.264 19 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.264 19 G C 1.125 176.107 174.900 0.138 0.000 0.990 19 G CA 1.801 46.925 45.100 0.039 0.000 0.647 19 G HN 1.369 nan 8.290 nan 0.000 0.561 20 K N -3.278 117.153 120.400 0.051 0.000 8.086 20 K HA -0.251 4.069 4.320 -0.000 0.000 0.197 20 K C 0.931 177.672 176.600 0.235 0.000 1.584 20 K CA 0.796 57.153 56.287 0.117 0.000 0.945 20 K CB -1.561 31.003 32.500 0.107 0.000 0.376 20 K HN 0.554 nan 8.250 nan 0.000 0.445 21 N N 0.362 118.966 118.700 -0.159 0.000 2.456 21 N HA -0.285 4.455 4.740 -0.000 0.000 0.236 21 N C 0.871 176.342 175.510 -0.066 0.000 1.299 21 N CA 1.523 54.519 53.050 -0.090 0.000 0.822 21 N CB -0.476 37.976 38.487 -0.059 0.000 1.240 21 N HN 0.327 nan 8.380 nan 0.000 0.595 22 F N 0.126 119.933 119.950 -0.239 0.000 2.115 22 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 22 F C 2.585 177.911 175.800 -0.791 0.000 1.092 22 F CA 1.433 59.133 58.000 -0.499 0.000 1.245 22 F CB -0.353 38.343 39.000 -0.506 0.000 0.995 22 F HN 0.230 nan 8.300 nan 0.000 0.481 23 Q N 0.084 119.680 119.800 -0.341 0.000 2.135 23 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 23 Q C 2.607 178.532 176.000 -0.125 0.000 0.981 23 Q CA 1.397 57.059 55.803 -0.235 0.000 0.856 23 Q CB -0.837 27.849 28.738 -0.086 0.000 0.902 23 Q HN 0.333 nan 8.270 nan 0.000 0.425 24 V N 1.009 120.846 119.914 -0.129 0.000 2.358 24 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 24 V C 2.109 178.189 176.094 -0.023 0.000 1.047 24 V CA 1.746 64.010 62.300 -0.061 0.000 1.035 24 V CB -0.440 31.334 31.823 -0.082 0.000 0.658 24 V HN 0.380 nan 8.190 nan 0.000 0.452 25 E N -0.716 119.438 120.200 -0.077 0.000 2.110 25 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 25 E C 2.214 178.938 176.600 0.208 0.000 0.988 25 E CA 1.493 57.907 56.400 0.024 0.000 0.804 25 E CB -0.179 29.502 29.700 -0.032 0.000 0.745 25 E HN 0.641 nan 8.360 nan 0.000 0.458 26 Y N 0.290 120.643 120.300 0.088 0.000 2.293 26 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 26 Y C 2.330 178.265 175.900 0.058 0.000 1.137 26 Y CA 0.455 58.604 58.100 0.081 0.000 1.202 26 Y CB -1.088 37.423 38.460 0.085 0.000 0.990 26 Y HN 0.029 nan 8.280 nan 0.000 0.537 27 A N -0.070 122.870 122.820 0.199 0.000 1.908 27 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 27 A C 2.482 180.136 177.584 0.117 0.000 1.181 27 A CA 1.972 54.085 52.037 0.126 0.000 0.627 27 A CB -1.146 17.905 19.000 0.085 0.000 0.818 27 A HN 0.227 nan 8.150 nan 0.000 0.445 28 V N 0.455 120.439 119.914 0.117 0.000 2.469 28 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 28 V C 2.485 178.641 176.094 0.104 0.000 1.064 28 V CA 2.079 64.441 62.300 0.104 0.000 1.066 28 V CB -0.653 31.228 31.823 0.097 0.000 0.667 28 V HN 0.416 nan 8.190 nan 0.000 0.461 29 K N 0.693 121.165 120.400 0.120 0.000 2.063 29 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 29 K C 2.331 178.976 176.600 0.075 0.000 1.048 29 K CA 1.689 58.032 56.287 0.093 0.000 0.928 29 K CB -0.902 31.650 32.500 0.088 0.000 0.713 29 K HN 0.494 nan 8.250 nan 0.000 0.442 30 A N 1.038 123.907 122.820 0.081 0.000 1.978 30 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 30 A C 2.495 180.123 177.584 0.074 0.000 1.170 30 A CA 1.690 53.768 52.037 0.069 0.000 0.636 30 A CB -0.557 18.485 19.000 0.070 0.000 0.810 30 A HN 0.072 nan 8.150 nan 0.000 0.448 31 V N 0.152 120.116 119.914 0.083 0.000 2.239 31 V HA -0.251 3.869 4.120 -0.000 0.000 0.242 31 V C 2.267 178.407 176.094 0.077 0.000 1.038 31 V CA 2.062 64.415 62.300 0.089 0.000 1.002 31 V CB -1.150 30.730 31.823 0.095 0.000 0.641 31 V HN 0.653 nan 8.190 nan 0.000 0.449 32 E N 0.673 120.915 120.200 0.070 0.000 2.233 32 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 32 E C 1.893 178.522 176.600 0.048 0.000 1.004 32 E CA 1.293 57.727 56.400 0.057 0.000 0.819 32 E CB -0.356 29.377 29.700 0.055 0.000 0.738 32 E HN 0.546 nan 8.360 nan 0.000 0.478 33 N N 0.912 119.642 118.700 0.050 0.000 2.467 33 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 33 N C 0.459 175.996 175.510 0.045 0.000 1.106 33 N CA 0.281 53.356 53.050 0.041 0.000 0.892 33 N CB 0.298 38.808 38.487 0.037 0.000 0.969 33 N HN 0.058 nan 8.380 nan 0.000 0.454 34 G N -0.629 108.206 108.800 0.058 0.000 2.522 34 G HA2 0.213 4.173 3.960 -0.000 0.000 0.304 34 G HA3 0.213 4.173 3.960 -0.000 0.000 0.304 34 G C -0.366 174.570 174.900 0.060 0.000 1.210 34 G CA -0.270 44.870 45.100 0.066 0.000 0.960 34 G HN 0.039 nan 8.290 nan 0.000 0.497 35 T N -0.114 114.479 114.554 0.065 0.000 2.939 35 T HA 0.230 4.580 4.350 -0.000 0.000 0.319 35 T C 0.871 175.602 174.700 0.051 0.000 1.082 35 T CA 0.624 62.758 62.100 0.056 0.000 1.133 35 T CB 0.514 69.420 68.868 0.064 0.000 1.019 35 T HN 0.562 nan 8.240 nan 0.000 0.548 36 T N 2.280 116.855 114.554 0.035 0.000 2.897 36 T HA 0.510 4.859 4.350 -0.000 0.000 0.294 36 T C -0.375 174.347 174.700 0.037 0.000 1.004 36 T CA -0.624 61.495 62.100 0.031 0.000 1.106 36 T CB 0.093 68.968 68.868 0.012 0.000 0.949 36 T HN 0.712 nan 8.240 nan 0.000 0.520 37 S N 4.515 120.242 115.700 0.044 0.000 2.541 37 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 37 S C -0.750 173.885 174.600 0.058 0.000 1.133 37 S CA -0.994 57.237 58.200 0.053 0.000 0.876 37 S CB 1.078 64.308 63.200 0.049 0.000 1.105 37 S HN 0.950 nan 8.310 nan 0.000 0.470 38 I N -1.641 118.973 120.570 0.073 0.000 3.174 38 I HA 1.010 5.180 4.170 -0.000 0.000 0.313 38 I C -0.276 175.892 176.117 0.085 0.000 1.155 38 I CA -1.250 60.085 61.300 0.059 0.000 0.977 38 I CB 1.983 40.003 38.000 0.033 0.000 1.248 38 I HN 0.905 nan 8.210 nan 0.000 0.453 39 G N 2.763 111.576 108.800 0.021 0.000 2.701 39 G HA2 0.747 4.707 3.960 -0.000 0.000 0.300 39 G HA3 0.747 4.707 3.960 -0.000 0.000 0.300 39 G C -1.472 173.358 174.900 -0.116 0.000 1.410 39 G CA -0.612 44.444 45.100 -0.072 0.000 1.014 39 G HN 0.596 nan 8.290 nan 0.000 0.509 40 I N 1.468 121.921 120.570 -0.195 0.000 2.439 40 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 40 I C 0.006 176.025 176.117 -0.163 0.000 1.021 40 I CA -0.765 60.457 61.300 -0.129 0.000 1.091 40 I CB 2.416 40.361 38.000 -0.091 0.000 1.242 40 I HN 0.358 nan 8.210 nan 0.000 0.439 41 K N 7.131 127.461 120.400 -0.116 0.000 2.273 41 K HA 0.355 4.675 4.320 -0.000 0.000 0.287 41 K C 0.028 176.575 176.600 -0.089 0.000 1.089 41 K CA -0.516 55.702 56.287 -0.116 0.000 0.909 41 K CB 0.503 32.944 32.500 -0.097 0.000 1.123 41 K HN 0.865 nan 8.250 nan 0.000 0.473 42 C N 1.882 121.131 119.300 -0.085 0.000 2.590 42 C HA 0.231 4.691 4.460 -0.000 0.000 0.354 42 C C 1.743 176.695 174.990 -0.063 0.000 1.622 42 C CA -0.299 58.683 59.018 -0.060 0.000 2.050 42 C CB -0.216 27.502 27.740 -0.037 0.000 1.960 42 C HN 0.977 nan 8.230 nan 0.000 0.550 43 N N 0.552 119.222 118.700 -0.051 0.000 2.520 43 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 43 N C 0.045 175.520 175.510 -0.059 0.000 1.068 43 N CA 1.244 54.262 53.050 -0.053 0.000 0.911 43 N CB -0.329 38.134 38.487 -0.041 0.000 0.961 43 N HN 0.919 nan 8.380 nan 0.000 0.446 44 D N -1.275 119.087 120.400 -0.063 0.000 3.120 44 D HA 0.260 4.900 4.640 -0.000 0.000 0.331 44 D C 0.180 176.435 176.300 -0.075 0.000 1.595 44 D CA -0.402 53.557 54.000 -0.068 0.000 0.771 44 D CB 0.314 41.075 40.800 -0.065 0.000 1.274 44 D HN 0.276 nan 8.370 nan 0.000 0.503 45 G N -0.742 108.013 108.800 -0.075 0.000 2.344 45 G HA2 0.528 4.488 3.960 -0.000 0.000 0.282 45 G HA3 0.528 4.488 3.960 -0.000 0.000 0.282 45 G C -1.624 173.226 174.900 -0.084 0.000 1.281 45 G CA -0.037 45.022 45.100 -0.068 0.000 0.877 45 G HN 0.865 nan 8.290 nan 0.000 0.494 46 V N -3.085 116.766 119.914 -0.104 0.000 3.087 46 V HA 0.912 5.032 4.120 -0.000 0.000 0.306 46 V C -0.771 175.122 176.094 -0.335 0.000 1.187 46 V CA -1.034 61.116 62.300 -0.249 0.000 0.999 46 V CB 1.432 33.045 31.823 -0.349 0.000 1.049 46 V HN 1.207 nan 8.190 nan 0.000 0.431 47 V N 2.525 122.165 119.914 -0.457 0.000 2.604 47 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 47 V C -0.963 174.781 176.094 -0.583 0.000 1.043 47 V CA -0.284 61.808 62.300 -0.348 0.000 0.888 47 V CB 1.722 33.469 31.823 -0.126 0.000 0.995 47 V HN 0.802 nan 8.190 nan 0.000 0.429 48 F N 2.347 122.295 119.950 -0.003 0.000 2.520 48 F HA 0.862 5.389 4.527 -0.000 0.000 0.322 48 F C 0.351 176.131 175.800 -0.032 0.000 1.103 48 F CA -0.545 57.447 58.000 -0.013 0.000 0.926 48 F CB 2.122 41.118 39.000 -0.007 0.000 1.154 48 F HN 0.606 nan 8.300 nan 0.000 0.453 49 A N 2.177 125.088 122.820 0.151 0.000 2.475 49 A HA 0.897 5.217 4.320 -0.000 0.000 0.301 49 A C -1.796 175.842 177.584 0.090 0.000 1.059 49 A CA -0.876 51.216 52.037 0.093 0.000 0.710 49 A CB 2.067 21.106 19.000 0.065 0.000 1.288 49 A HN 0.687 nan 8.150 nan 0.000 0.408 50 V N 0.752 120.713 119.914 0.078 0.000 3.012 50 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 50 V C -0.718 175.425 176.094 0.082 0.000 1.166 50 V CA -0.556 61.783 62.300 0.065 0.000 0.974 50 V CB 1.953 33.799 31.823 0.039 0.000 1.040 50 V HN 1.063 nan 8.190 nan 0.000 0.428 51 E N 4.324 124.570 120.200 0.076 0.000 2.259 51 E HA 0.365 4.715 4.350 -0.000 0.000 0.281 51 E C -0.853 175.816 176.600 0.115 0.000 1.037 51 E CA -0.420 56.046 56.400 0.111 0.000 0.854 51 E CB 0.836 30.544 29.700 0.013 0.000 1.051 51 E HN 0.541 nan 8.360 nan 0.000 0.409 52 K N 5.536 126.028 120.400 0.154 0.000 2.530 52 K HA 0.283 4.603 4.320 -0.000 0.000 0.230 52 K C -0.582 176.084 176.600 0.110 0.000 1.002 52 K CA -0.438 55.906 56.287 0.094 0.000 1.014 52 K CB 0.881 33.409 32.500 0.047 0.000 1.286 52 K HN 0.520 nan 8.250 nan 0.000 0.480 53 L N 3.974 125.267 121.223 0.116 0.000 2.559 53 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 53 L C 0.362 177.284 176.870 0.087 0.000 1.205 53 L CA -0.121 54.795 54.840 0.126 0.000 0.907 53 L CB 0.137 42.264 42.059 0.113 0.000 1.153 53 L HN 0.401 nan 8.230 nan 0.000 0.490 54 I N 3.862 124.484 120.570 0.087 0.000 2.243 54 I HA 0.002 4.172 4.170 -0.000 0.000 0.297 54 I C 1.544 177.694 176.117 0.055 0.000 1.161 54 I CA 0.278 61.609 61.300 0.052 0.000 1.298 54 I CB -0.020 38.002 38.000 0.037 0.000 1.475 54 I HN 0.632 nan 8.210 nan 0.000 0.561 55 T N 2.755 117.338 114.554 0.048 0.000 2.977 55 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 55 T C 0.916 175.636 174.700 0.034 0.000 1.105 55 T CA 1.164 63.289 62.100 0.043 0.000 1.116 55 T CB 0.013 68.903 68.868 0.037 0.000 0.878 55 T HN 0.733 nan 8.240 nan 0.000 0.509 56 S N -1.176 114.542 115.700 0.029 0.000 2.627 56 S HA 0.339 4.809 4.470 -0.000 0.000 0.268 56 S C -0.330 174.281 174.600 0.018 0.000 1.130 56 S CA -0.938 57.276 58.200 0.023 0.000 0.819 56 S CB 1.014 64.226 63.200 0.019 0.000 1.100 56 S HN -0.219 nan 8.310 nan 0.000 0.465 57 K N 0.825 121.233 120.400 0.014 0.000 2.504 57 K HA 0.242 4.562 4.320 -0.000 0.000 0.195 57 K C 1.496 178.100 176.600 0.006 0.000 1.036 57 K CA 0.497 56.789 56.287 0.009 0.000 0.984 57 K CB -0.737 31.768 32.500 0.009 0.000 0.788 57 K HN 0.627 nan 8.250 nan 0.000 0.488 58 L N 0.291 121.520 121.223 0.009 0.000 2.313 58 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 58 L C 0.364 177.237 176.870 0.006 0.000 1.119 58 L CA -0.037 54.807 54.840 0.007 0.000 0.809 58 L CB -0.188 41.876 42.059 0.009 0.000 0.933 58 L HN -0.022 nan 8.230 nan 0.000 0.449 59 L N 0.527 121.754 121.223 0.007 0.000 2.462 59 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 59 L C 0.132 177.001 176.870 -0.001 0.000 1.166 59 L CA 0.514 55.357 54.840 0.006 0.000 0.880 59 L CB 0.537 42.602 42.059 0.009 0.000 1.142 59 L HN -0.231 nan 8.230 nan 0.000 0.473 60 V N 6.453 126.365 119.914 -0.003 0.000 2.585 60 V HA 0.113 4.233 4.120 -0.000 0.000 0.296 60 V C -1.796 174.289 176.094 -0.014 0.000 1.035 60 V CA -1.189 61.106 62.300 -0.009 0.000 1.084 60 V CB 0.390 32.208 31.823 -0.009 0.000 0.953 60 V HN 0.686 nan 8.190 nan 0.000 0.483 61 P HA 0.159 nan 4.420 nan 0.000 0.271 61 P C 0.082 177.363 177.300 -0.031 0.000 1.218 61 P CA -0.017 63.066 63.100 -0.029 0.000 0.780 61 P CB 0.352 32.033 31.700 -0.031 0.000 0.901 62 Q N -0.738 119.041 119.800 -0.036 0.000 2.452 62 Q HA -0.231 4.109 4.340 -0.000 0.000 0.248 62 Q C 0.706 176.681 176.000 -0.043 0.000 0.874 62 Q CA 1.284 57.063 55.803 -0.040 0.000 1.208 62 Q CB -1.346 27.367 28.738 -0.042 0.000 1.569 62 Q HN 0.547 nan 8.270 nan 0.000 0.579 63 K N 0.578 120.959 120.400 -0.031 0.000 2.218 63 K HA 0.166 4.486 4.320 -0.000 0.000 0.222 63 K C 0.691 177.278 176.600 -0.022 0.000 1.030 63 K CA -0.041 56.229 56.287 -0.030 0.000 0.946 63 K CB -0.312 32.176 32.500 -0.019 0.000 1.000 63 K HN 0.237 nan 8.250 nan 0.000 0.461 64 N N 3.289 121.986 118.700 -0.005 0.000 2.491 64 N HA -0.066 4.674 4.740 -0.000 0.000 0.304 64 N C -0.385 175.136 175.510 0.018 0.000 1.215 64 N CA 0.245 53.301 53.050 0.011 0.000 1.155 64 N CB -0.454 38.046 38.487 0.021 0.000 1.463 64 N HN -0.027 nan 8.380 nan 0.000 0.499 65 V N 1.925 121.844 119.914 0.008 0.000 2.585 65 V HA -0.055 4.065 4.120 -0.000 0.000 0.296 65 V C 1.535 177.667 176.094 0.064 0.000 1.035 65 V CA 0.324 62.642 62.300 0.031 0.000 1.084 65 V CB 1.090 32.898 31.823 -0.026 0.000 0.953 65 V HN 0.442 nan 8.190 nan 0.000 0.483 66 K N 3.523 123.967 120.400 0.074 0.000 2.172 66 K HA 0.271 4.591 4.320 -0.000 0.000 0.203 66 K C 0.514 177.085 176.600 -0.049 0.000 1.040 66 K CA 0.262 56.550 56.287 0.001 0.000 0.974 66 K CB 0.107 32.582 32.500 -0.042 0.000 0.857 66 K HN 0.462 nan 8.250 nan 0.000 0.464 67 I N 2.679 123.273 120.570 0.040 0.000 2.845 67 I HA -0.158 4.012 4.170 -0.000 0.000 0.296 67 I C 0.240 176.405 176.117 0.080 0.000 1.216 67 I CA 0.835 62.126 61.300 -0.014 0.000 1.438 67 I CB 0.262 38.249 38.000 -0.023 0.000 1.342 67 I HN 0.196 nan 8.210 nan 0.000 0.577 68 Q N 4.235 123.987 119.800 -0.080 0.000 2.433 68 Q HA 0.661 5.001 4.340 -0.000 0.000 0.279 68 Q C -1.259 174.589 176.000 -0.253 0.000 1.105 68 Q CA -0.897 54.878 55.803 -0.047 0.000 0.815 68 Q CB 3.235 31.981 28.738 0.013 0.000 1.403 68 Q HN 0.496 nan 8.270 nan 0.000 0.435 69 V N 1.532 121.304 119.914 -0.238 0.000 2.581 69 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 69 V C -1.163 174.782 176.094 -0.249 0.000 1.041 69 V CA -0.507 61.546 62.300 -0.412 0.000 0.907 69 V CB 1.861 33.468 31.823 -0.360 0.000 0.994 69 V HN 0.543 nan 8.190 nan 0.000 0.442 70 V N 6.686 126.407 119.914 -0.321 0.000 2.378 70 V HA 0.482 4.602 4.120 -0.000 0.000 0.288 70 V C 0.279 176.213 176.094 -0.266 0.000 1.016 70 V CA 0.545 62.679 62.300 -0.276 0.000 0.840 70 V CB 0.615 32.185 31.823 -0.421 0.000 0.994 70 V HN 1.232 nan 8.190 nan 0.000 0.431 71 D N 3.838 124.167 120.400 -0.118 0.000 3.935 71 D HA -0.252 4.388 4.640 -0.000 0.000 0.149 71 D C 1.227 177.535 176.300 0.012 0.000 0.932 71 D CA 2.157 56.146 54.000 -0.018 0.000 1.083 71 D CB -0.289 40.544 40.800 0.055 0.000 0.549 71 D HN 0.592 nan 8.370 nan 0.000 0.577 72 R N -1.798 118.772 120.500 0.118 0.000 2.513 72 R HA 0.198 4.538 4.340 -0.000 0.000 0.245 72 R C 0.911 177.314 176.300 0.171 0.000 0.908 72 R CA 0.645 56.819 56.100 0.123 0.000 1.023 72 R CB 0.336 30.705 30.300 0.115 0.000 1.338 72 R HN 0.563 nan 8.270 nan 0.000 0.575 73 H N -0.825 118.230 119.070 -0.025 0.000 2.755 73 H HA 0.331 4.887 4.556 -0.000 0.000 0.273 73 H C 0.101 175.422 175.328 -0.012 0.000 1.055 73 H CA -0.177 55.874 56.048 0.004 0.000 1.191 73 H CB 0.629 30.388 29.762 -0.006 0.000 1.536 73 H HN -0.034 nan 8.280 nan 0.000 0.529 74 I N 1.520 121.801 120.570 -0.482 0.000 2.433 74 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 74 I C 0.173 176.048 176.117 -0.402 0.000 1.001 74 I CA -0.812 60.194 61.300 -0.491 0.000 1.119 74 I CB 2.171 39.629 38.000 -0.902 0.000 1.289 74 I HN 0.183 nan 8.210 nan 0.000 0.438 75 G N 4.596 113.237 108.800 -0.265 0.000 2.461 75 G HA2 0.597 4.557 3.960 -0.000 0.000 0.323 75 G HA3 0.597 4.557 3.960 -0.000 0.000 0.323 75 G C -1.292 173.194 174.900 -0.691 0.000 1.229 75 G CA -0.236 44.543 45.100 -0.536 0.000 0.941 75 G HN 0.662 nan 8.290 nan 0.000 0.477 76 C N 0.724 119.694 119.300 -0.551 0.000 2.626 76 C HA 0.821 5.281 4.460 -0.000 0.000 0.310 76 C C -0.309 174.478 174.990 -0.338 0.000 1.191 76 C CA -0.677 58.153 59.018 -0.314 0.000 1.517 76 C CB 1.099 28.805 27.740 -0.057 0.000 2.102 76 C HN 0.647 nan 8.230 nan 0.000 0.479 77 V N 4.132 123.897 119.914 -0.248 0.000 2.851 77 V HA 0.796 4.916 4.120 -0.000 0.000 0.307 77 V C -1.808 174.189 176.094 -0.161 0.000 1.129 77 V CA -0.313 61.792 62.300 -0.326 0.000 0.932 77 V CB 1.977 33.710 31.823 -0.151 0.000 1.024 77 V HN 0.928 nan 8.190 nan 0.000 0.426 78 Y N 2.227 122.561 120.300 0.056 0.000 2.615 78 Y HA 0.889 5.439 4.550 -0.000 0.000 0.341 78 Y C -0.398 175.544 175.900 0.069 0.000 1.089 78 Y CA -1.403 56.738 58.100 0.068 0.000 1.049 78 Y CB 1.633 40.129 38.460 0.060 0.000 1.296 78 Y HN 0.400 nan 8.280 nan 0.000 0.470 79 S N 0.361 116.234 115.700 0.288 0.000 2.513 79 S HA 0.862 5.332 4.470 -0.000 0.000 0.299 79 S C 0.190 174.908 174.600 0.196 0.000 1.087 79 S CA -0.078 58.243 58.200 0.200 0.000 1.012 79 S CB 1.295 64.571 63.200 0.127 0.000 1.044 79 S HN 1.597 nan 8.310 nan 0.000 0.485 80 G N 1.465 110.365 108.800 0.166 0.000 2.317 80 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.196 80 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.196 80 G C -1.344 173.631 174.900 0.124 0.000 1.255 80 G CA -1.061 44.117 45.100 0.129 0.000 1.243 80 G HN 0.663 nan 8.290 nan 0.000 0.535 81 L N 2.719 123.999 121.223 0.095 0.000 2.515 81 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 81 L C 2.160 179.076 176.870 0.075 0.000 1.131 81 L CA -0.700 54.184 54.840 0.073 0.000 0.905 81 L CB 0.189 42.274 42.059 0.043 0.000 1.246 81 L HN 0.428 nan 8.230 nan 0.000 0.463 82 I N 3.984 124.628 120.570 0.124 0.000 2.118 82 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 82 I C -0.119 176.048 176.117 0.084 0.000 1.070 82 I CA 1.777 63.189 61.300 0.186 0.000 1.327 82 I CB -1.879 36.240 38.000 0.198 0.000 1.034 82 I HN 0.489 nan 8.210 nan 0.000 0.405 83 P HA -0.162 nan 4.420 nan 0.000 0.216 83 P C 1.096 178.417 177.300 0.035 0.000 1.154 83 P CA 1.640 64.769 63.100 0.048 0.000 0.865 83 P CB -0.040 31.677 31.700 0.029 0.000 0.789 84 D N -1.181 119.230 120.400 0.018 0.000 2.149 84 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 84 D C 2.223 178.546 176.300 0.038 0.000 0.990 84 D CA 1.660 55.708 54.000 0.081 0.000 0.839 84 D CB -1.118 39.731 40.800 0.082 0.000 0.948 84 D HN 0.134 nan 8.370 nan 0.000 0.460 85 G N 0.168 108.767 108.800 -0.335 0.000 2.418 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 85 G C 1.695 176.222 174.900 -0.622 0.000 1.158 85 G CA 0.378 44.823 45.100 -1.092 0.000 0.771 85 G HN 0.206 nan 8.290 nan 0.000 0.545 86 R N -0.769 119.622 120.500 -0.181 0.000 2.066 86 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 86 R C 2.353 178.683 176.300 0.050 0.000 1.131 86 R CA 1.359 57.485 56.100 0.042 0.000 0.955 86 R CB -0.563 29.803 30.300 0.110 0.000 0.851 86 R HN 0.508 nan 8.270 nan 0.000 0.432 87 H N 0.821 119.901 119.070 0.017 0.000 2.390 87 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 87 H C 1.764 177.150 175.328 0.096 0.000 1.106 87 H CA 1.591 57.697 56.048 0.097 0.000 1.297 87 H CB -0.109 29.757 29.762 0.172 0.000 1.375 87 H HN 0.069 nan 8.280 nan 0.000 0.509 88 L N -0.411 120.760 121.223 -0.086 0.000 2.109 88 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 88 L C 2.336 179.027 176.870 -0.298 0.000 1.086 88 L CA 1.123 55.771 54.840 -0.320 0.000 0.760 88 L CB -0.709 41.057 42.059 -0.490 0.000 0.910 88 L HN 0.235 nan 8.230 nan 0.000 0.437 89 V N 0.019 119.833 119.914 -0.167 0.000 2.307 89 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 89 V C 2.229 178.260 176.094 -0.104 0.000 1.045 89 V CA 2.095 64.344 62.300 -0.085 0.000 1.024 89 V CB -0.804 31.039 31.823 0.033 0.000 0.651 89 V HN 0.550 nan 8.190 nan 0.000 0.449 90 N N -0.068 118.575 118.700 -0.096 0.000 2.094 90 N HA -0.276 4.464 4.740 -0.000 0.000 0.191 90 N C 2.006 177.414 175.510 -0.170 0.000 1.023 90 N CA 1.443 54.440 53.050 -0.089 0.000 0.857 90 N CB -0.155 38.309 38.487 -0.039 0.000 1.013 90 N HN 0.264 nan 8.380 nan 0.000 0.426 91 R N 0.938 121.251 120.500 -0.312 0.000 2.115 91 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 91 R C 2.015 178.082 176.300 -0.389 0.000 1.100 91 R CA 1.287 57.109 56.100 -0.463 0.000 0.980 91 R CB -0.719 29.040 30.300 -0.903 0.000 0.875 91 R HN 0.192 nan 8.270 nan 0.000 0.445 92 G N -0.082 108.536 108.800 -0.303 0.000 2.403 92 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 92 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 92 G C 1.367 176.278 174.900 0.019 0.000 1.154 92 G CA 0.414 45.414 45.100 -0.166 0.000 0.784 92 G HN 0.310 nan 8.290 nan 0.000 0.538 93 R N 0.631 121.115 120.500 -0.028 0.000 2.091 93 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 93 R C 2.580 178.870 176.300 -0.017 0.000 1.136 93 R CA 1.700 57.790 56.100 -0.016 0.000 0.959 93 R CB -0.250 30.032 30.300 -0.031 0.000 0.856 93 R HN 0.524 nan 8.270 nan 0.000 0.437 94 E N 0.162 120.328 120.200 -0.056 0.000 2.072 94 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 94 E C 1.858 178.438 176.600 -0.034 0.000 0.982 94 E CA 0.768 57.139 56.400 -0.048 0.000 0.803 94 E CB -0.046 29.607 29.700 -0.078 0.000 0.755 94 E HN 0.188 nan 8.360 nan 0.000 0.453 95 E N 1.273 121.429 120.200 -0.073 0.000 2.118 95 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 95 E C 1.869 178.510 176.600 0.069 0.000 0.992 95 E CA 1.500 57.868 56.400 -0.054 0.000 0.804 95 E CB -0.205 29.387 29.700 -0.180 0.000 0.741 95 E HN 0.289 nan 8.360 nan 0.000 0.458 96 A N 0.416 123.297 122.820 0.102 0.000 1.872 96 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 96 A C 2.422 180.107 177.584 0.168 0.000 1.187 96 A CA 1.751 53.884 52.037 0.159 0.000 0.614 96 A CB -1.011 18.055 19.000 0.110 0.000 0.826 96 A HN 0.341 nan 8.150 nan 0.000 0.442 97 A N -0.001 122.875 122.820 0.094 0.000 1.892 97 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 97 A C 2.553 180.177 177.584 0.067 0.000 1.188 97 A CA 2.663 54.742 52.037 0.070 0.000 0.631 97 A CB -1.168 17.850 19.000 0.030 0.000 0.822 97 A HN 0.883 nan 8.150 nan 0.000 0.447 98 S N -1.489 114.245 115.700 0.056 0.000 2.370 98 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 98 S C 1.846 176.460 174.600 0.023 0.000 1.033 98 S CA 1.802 60.013 58.200 0.019 0.000 1.011 98 S CB -0.598 62.611 63.200 0.016 0.000 0.852 98 S HN 0.579 nan 8.310 nan 0.000 0.457 99 F N 2.291 122.245 119.950 0.006 0.000 2.075 99 F HA 0.043 4.570 4.527 0.000 0.000 0.297 99 F C 2.445 178.285 175.800 0.067 0.000 1.113 99 F CA 2.101 60.151 58.000 0.082 0.000 1.218 99 F CB -0.502 38.603 39.000 0.175 0.000 0.984 99 F HN 0.206 nan 8.300 nan 0.000 0.472 100 K N 0.697 121.283 120.400 0.311 0.000 2.057 100 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 100 K C 2.342 178.944 176.600 0.003 0.000 1.049 100 K CA 1.726 58.126 56.287 0.189 0.000 0.931 100 K CB -0.324 32.280 32.500 0.173 0.000 0.714 100 K HN 0.264 nan 8.250 nan 0.000 0.440 101 K N 0.483 120.859 120.400 -0.040 0.000 2.044 101 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 101 K C 2.138 178.630 176.600 -0.179 0.000 1.049 101 K CA 1.667 57.901 56.287 -0.089 0.000 0.927 101 K CB -0.149 32.301 32.500 -0.083 0.000 0.713 101 K HN 0.167 nan 8.250 nan 0.000 0.443 102 L N -0.204 120.807 121.223 -0.354 0.000 2.209 102 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 102 L C 1.110 177.651 176.870 -0.548 0.000 1.094 102 L CA 1.394 55.913 54.840 -0.535 0.000 0.790 102 L CB -0.025 41.532 42.059 -0.837 0.000 0.932 102 L HN 0.198 nan 8.230 nan 0.000 0.447 103 Y N -1.290 118.842 120.300 -0.281 0.000 2.467 103 Y HA 0.232 4.782 4.550 -0.000 0.000 0.250 103 Y C 1.767 177.593 175.900 -0.125 0.000 1.155 103 Y CA -0.087 57.849 58.100 -0.273 0.000 1.249 103 Y CB 0.036 38.158 38.460 -0.562 0.000 1.146 103 Y HN 0.119 nan 8.280 nan 0.000 0.524 104 K N -0.006 120.412 120.400 0.030 0.000 4.378 104 K HA -0.269 4.051 4.320 -0.000 0.000 0.416 104 K C 0.532 177.185 176.600 0.088 0.000 0.469 104 K CA 2.001 58.315 56.287 0.045 0.000 1.807 104 K CB -1.770 30.750 32.500 0.033 0.000 0.965 104 K HN 0.320 nan 8.250 nan 0.000 0.530 105 T N 3.036 117.673 114.554 0.137 0.000 2.870 105 T HA 0.365 4.715 4.350 -0.000 0.000 0.300 105 T C -2.506 172.335 174.700 0.234 0.000 0.989 105 T CA -1.546 60.645 62.100 0.153 0.000 1.139 105 T CB 0.727 69.693 68.868 0.163 0.000 0.920 105 T HN 0.238 nan 8.240 nan 0.000 0.537 106 P HA 0.084 nan 4.420 nan 0.000 0.267 106 P C 0.277 177.627 177.300 0.083 0.000 1.200 106 P CA -0.295 62.823 63.100 0.029 0.000 0.772 106 P CB 0.401 31.913 31.700 -0.312 0.000 0.855 107 I N 4.190 124.828 120.570 0.114 0.000 2.668 107 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 107 I C -2.031 174.036 176.117 -0.083 0.000 1.168 107 I CA -2.042 59.095 61.300 -0.271 0.000 1.424 107 I CB 0.354 38.120 38.000 -0.390 0.000 1.377 107 I HN 0.208 nan 8.210 nan 0.000 0.560 108 P HA 0.003 nan 4.420 nan 0.000 0.265 108 P C 0.531 177.786 177.300 -0.076 0.000 1.193 108 P CA -0.161 62.888 63.100 -0.085 0.000 0.765 108 P CB 0.563 32.194 31.700 -0.113 0.000 0.823 109 I N 5.902 126.459 120.570 -0.022 0.000 2.194 109 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 109 I C -0.762 175.343 176.117 -0.020 0.000 1.093 109 I CA 1.885 63.209 61.300 0.041 0.000 1.355 109 I CB -2.336 35.770 38.000 0.176 0.000 1.046 109 I HN 0.488 nan 8.210 nan 0.000 0.413 110 P HA -0.147 nan 4.420 nan 0.000 0.215 110 P C 1.680 178.884 177.300 -0.161 0.000 1.157 110 P CA 2.097 65.120 63.100 -0.129 0.000 0.868 110 P CB -0.070 31.595 31.700 -0.059 0.000 0.788 111 A N -1.155 121.581 122.820 -0.141 0.000 1.933 111 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 111 A C 2.121 179.588 177.584 -0.194 0.000 1.175 111 A CA 1.406 53.345 52.037 -0.164 0.000 0.628 111 A CB -1.887 16.956 19.000 -0.262 0.000 0.814 111 A HN 0.178 nan 8.150 nan 0.000 0.444 112 F N 1.013 120.761 119.950 -0.336 0.000 2.171 112 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 112 F C 2.415 177.957 175.800 -0.429 0.000 1.090 112 F CA 0.959 58.749 58.000 -0.349 0.000 1.293 112 F CB -0.348 38.472 39.000 -0.301 0.000 1.013 112 F HN 0.258 nan 8.300 nan 0.000 0.486 113 A N 0.073 122.665 122.820 -0.380 0.000 1.865 113 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 113 A C 1.930 178.963 177.584 -0.919 0.000 1.191 113 A CA 2.193 53.807 52.037 -0.705 0.000 0.623 113 A CB -1.410 16.955 19.000 -1.058 0.000 0.826 113 A HN 0.497 nan 8.150 nan 0.000 0.444 114 D N -1.552 118.499 120.400 -0.583 0.000 2.218 114 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 114 D C 2.180 178.313 176.300 -0.279 0.000 0.976 114 D CA 0.775 54.600 54.000 -0.293 0.000 0.853 114 D CB 0.071 40.852 40.800 -0.033 0.000 0.939 114 D HN 0.175 nan 8.370 nan 0.000 0.481 115 R N -0.026 120.247 120.500 -0.379 0.000 2.070 115 R HA -0.051 4.289 4.340 -0.000 0.000 0.233 115 R C 2.428 178.470 176.300 -0.431 0.000 1.137 115 R CA 0.656 56.547 56.100 -0.349 0.000 0.945 115 R CB -0.934 29.126 30.300 -0.401 0.000 0.845 115 R HN 0.355 nan 8.270 nan 0.000 0.430 116 L N -0.427 120.367 121.223 -0.716 0.000 2.083 116 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 116 L C 2.488 179.137 176.870 -0.368 0.000 1.083 116 L CA 1.479 55.928 54.840 -0.651 0.000 0.752 116 L CB -0.963 40.515 42.059 -0.969 0.000 0.899 116 L HN 0.331 nan 8.230 nan 0.000 0.433 117 G N -0.767 107.818 108.800 -0.359 0.000 2.433 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 117 G C 1.464 176.360 174.900 -0.006 0.000 1.186 117 G CA 0.228 45.275 45.100 -0.087 0.000 0.779 117 G HN 0.292 nan 8.290 nan 0.000 0.543 118 Q N -0.584 119.211 119.800 -0.007 0.000 2.124 118 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 118 Q C 2.192 178.248 176.000 0.094 0.000 0.977 118 Q CA 1.127 56.953 55.803 0.039 0.000 0.850 118 Q CB -0.478 28.280 28.738 0.033 0.000 0.901 118 Q HN 0.652 nan 8.270 nan 0.000 0.429 119 Y N 1.278 121.534 120.300 -0.075 0.000 2.133 119 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 119 Y C 2.294 178.255 175.900 0.101 0.000 1.134 119 Y CA 1.076 59.172 58.100 -0.007 0.000 1.133 119 Y CB -0.382 37.989 38.460 -0.149 0.000 0.987 119 Y HN -0.167 nan 8.280 nan 0.000 0.502 120 V N 0.968 120.838 119.914 -0.074 0.000 2.343 120 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 120 V C 2.493 178.616 176.094 0.048 0.000 1.051 120 V CA 2.235 64.469 62.300 -0.111 0.000 1.036 120 V CB -0.814 30.895 31.823 -0.191 0.000 0.654 120 V HN 0.452 nan 8.190 nan 0.000 0.451 121 Q N 0.393 120.209 119.800 0.026 0.000 2.181 121 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 121 Q C 2.170 178.172 176.000 0.003 0.000 0.980 121 Q CA 2.141 57.952 55.803 0.013 0.000 0.862 121 Q CB -0.288 28.452 28.738 0.003 0.000 0.905 121 Q HN 0.631 nan 8.270 nan 0.000 0.429 122 A N -0.316 122.531 122.820 0.045 0.000 2.067 122 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 122 A C 1.051 178.619 177.584 -0.026 0.000 1.158 122 A CA 1.193 53.237 52.037 0.011 0.000 0.661 122 A CB -0.598 18.450 19.000 0.079 0.000 0.801 122 A HN 0.448 nan 8.150 nan 0.000 0.452 123 H N -0.436 118.595 119.070 -0.065 0.000 2.555 123 H HA 0.148 4.704 4.556 -0.000 0.000 0.283 123 H C 1.352 176.631 175.328 -0.082 0.000 1.037 123 H CA 1.177 57.193 56.048 -0.053 0.000 1.169 123 H CB 0.043 29.775 29.762 -0.051 0.000 1.375 123 H HN 0.556 nan 8.280 nan 0.000 0.582 124 T N -3.215 111.310 114.554 -0.048 0.000 3.170 124 T HA 0.199 4.549 4.350 -0.000 0.000 0.288 124 T C 1.084 175.636 174.700 -0.245 0.000 0.992 124 T CA -0.148 61.881 62.100 -0.118 0.000 0.909 124 T CB -0.186 68.623 68.868 -0.099 0.000 1.133 124 T HN 0.206 nan 8.240 nan 0.000 0.530 125 L N -0.524 120.465 121.223 -0.390 0.000 2.515 125 L HA 0.486 4.826 4.340 -0.000 0.000 0.223 125 L C -0.431 175.979 176.870 -0.766 0.000 1.079 125 L CA -0.120 54.317 54.840 -0.672 0.000 0.857 125 L CB 0.303 41.745 42.059 -1.028 0.000 1.050 125 L HN 0.246 nan 8.230 nan 0.000 0.476 126 Y N -1.002 119.243 120.300 -0.092 0.000 2.499 126 Y HA 0.198 4.748 4.550 -0.000 0.000 0.347 126 Y C 0.792 176.644 175.900 -0.079 0.000 0.987 126 Y CA -1.690 56.360 58.100 -0.083 0.000 1.044 126 Y CB 0.610 39.012 38.460 -0.097 0.000 1.245 126 Y HN -0.003 nan 8.280 nan 0.000 0.461 127 N N -1.244 117.513 118.700 0.094 0.000 2.449 127 N HA -0.045 4.695 4.740 -0.000 0.000 0.191 127 N C 0.310 175.836 175.510 0.026 0.000 1.161 127 N CA 0.537 53.607 53.050 0.034 0.000 0.863 127 N CB 0.131 38.631 38.487 0.021 0.000 0.980 127 N HN 0.461 nan 8.380 nan 0.000 0.458 128 S N -0.583 115.141 115.700 0.040 0.000 2.540 128 S HA 0.167 4.637 4.470 -0.000 0.000 0.218 128 S C 0.480 175.065 174.600 -0.026 0.000 0.977 128 S CA -0.404 57.791 58.200 -0.008 0.000 0.918 128 S CB -0.147 63.029 63.200 -0.040 0.000 0.806 128 S HN 0.247 nan 8.310 nan 0.000 0.496 129 V N -1.161 118.748 119.914 -0.009 0.000 3.040 129 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 129 V C -0.573 175.506 176.094 -0.026 0.000 1.115 129 V CA -1.463 60.814 62.300 -0.038 0.000 0.998 129 V CB 1.831 33.600 31.823 -0.091 0.000 1.042 129 V HN 0.282 nan 8.190 nan 0.000 0.433 130 R N 1.844 122.319 120.500 -0.042 0.000 2.532 130 R HA 0.682 5.022 4.340 -0.000 0.000 0.295 130 R C -2.757 173.496 176.300 -0.079 0.000 0.968 130 R CA -1.813 54.254 56.100 -0.055 0.000 0.916 130 R CB 2.093 32.345 30.300 -0.079 0.000 1.124 130 R HN 0.612 nan 8.270 nan 0.000 0.463 131 P HA 0.082 nan 4.420 nan 0.000 0.274 131 P C -0.985 176.247 177.300 -0.113 0.000 1.246 131 P CA -0.131 62.954 63.100 -0.026 0.000 0.795 131 P CB 0.369 32.080 31.700 0.018 0.000 1.006 132 F N 0.271 120.174 119.950 -0.078 0.000 2.504 132 F HA 0.267 4.794 4.527 -0.000 0.000 0.369 132 F C 1.748 177.526 175.800 -0.038 0.000 1.082 132 F CA 0.544 58.490 58.000 -0.090 0.000 1.216 132 F CB -0.008 38.906 39.000 -0.143 0.000 1.108 132 F HN 0.274 nan 8.300 nan 0.000 0.554 133 G N 3.642 112.503 108.800 0.101 0.000 3.581 133 G HA2 0.445 4.405 3.960 -0.000 0.000 0.255 133 G HA3 0.445 4.405 3.960 -0.000 0.000 0.255 133 G C -0.878 174.084 174.900 0.104 0.000 1.121 133 G CA -0.079 45.074 45.100 0.088 0.000 1.739 133 G HN 0.602 nan 8.290 nan 0.000 0.646 134 V N -3.583 116.406 119.914 0.125 0.000 3.077 134 V HA 0.770 4.890 4.120 -0.000 0.000 0.299 134 V C -0.625 175.537 176.094 0.113 0.000 1.276 134 V CA -1.080 61.286 62.300 0.111 0.000 0.993 134 V CB 1.618 33.462 31.823 0.034 0.000 1.076 134 V HN 0.017 nan 8.190 nan 0.000 0.434 135 S N 1.397 117.181 115.700 0.141 0.000 2.454 135 S HA 0.827 5.297 4.470 -0.000 0.000 0.306 135 S C -0.195 174.521 174.600 0.193 0.000 1.100 135 S CA -0.345 57.939 58.200 0.140 0.000 1.087 135 S CB 1.678 64.951 63.200 0.121 0.000 1.019 135 S HN 1.004 nan 8.310 nan 0.000 0.480 136 T N 3.709 118.390 114.554 0.212 0.000 2.829 136 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 136 T C -0.467 174.437 174.700 0.341 0.000 0.999 136 T CA -0.369 61.914 62.100 0.304 0.000 0.983 136 T CB 0.734 69.781 68.868 0.298 0.000 0.968 136 T HN 0.437 nan 8.240 nan 0.000 0.446 137 I N 4.764 125.504 120.570 0.284 0.000 2.362 137 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 137 I C -0.773 175.512 176.117 0.280 0.000 0.994 137 I CA -0.816 60.615 61.300 0.220 0.000 1.158 137 I CB 0.766 38.875 38.000 0.182 0.000 1.315 137 I HN 0.658 nan 8.210 nan 0.000 0.451 138 F N 4.003 124.107 119.950 0.256 0.000 2.686 138 F HA 0.984 5.511 4.527 -0.000 0.000 0.311 138 F C -0.261 175.794 175.800 0.426 0.000 1.128 138 F CA -0.702 57.373 58.000 0.125 0.000 0.946 138 F CB 1.513 40.556 39.000 0.072 0.000 1.336 138 F HN 0.561 nan 8.300 nan 0.000 0.457 139 G N -0.735 108.357 108.800 0.487 0.000 2.321 139 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 139 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 139 G C -1.109 174.033 174.900 0.403 0.000 1.287 139 G CA -0.031 45.343 45.100 0.457 0.000 0.846 139 G HN 1.990 nan 8.290 nan 0.000 0.508 140 G N -2.346 106.643 108.800 0.314 0.000 2.341 140 G HA2 0.611 4.571 3.960 -0.000 0.000 0.299 140 G HA3 0.611 4.571 3.960 -0.000 0.000 0.299 140 G C -1.929 173.112 174.900 0.236 0.000 1.274 140 G CA 0.294 45.535 45.100 0.235 0.000 0.853 140 G HN 1.452 nan 8.290 nan 0.000 0.493 141 V N 1.960 121.999 119.914 0.210 0.000 2.459 141 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 141 V C -0.528 175.693 176.094 0.213 0.000 1.029 141 V CA -0.128 62.280 62.300 0.179 0.000 0.874 141 V CB 1.357 33.231 31.823 0.085 0.000 0.985 141 V HN 1.088 nan 8.190 nan 0.000 0.438 142 D N 2.918 123.446 120.400 0.213 0.000 2.837 142 D HA 0.235 4.875 4.640 -0.000 0.000 0.294 142 D C 0.969 177.336 176.300 0.111 0.000 1.158 142 D CA -0.780 53.311 54.000 0.152 0.000 1.073 142 D CB 0.760 41.654 40.800 0.157 0.000 1.419 142 D HN 0.190 nan 8.370 nan 0.000 0.584 143 K N -0.752 119.695 120.400 0.078 0.000 2.173 143 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 143 K C -0.372 176.276 176.600 0.080 0.000 1.046 143 K CA 1.644 57.968 56.287 0.062 0.000 0.929 143 K CB -0.559 31.972 32.500 0.051 0.000 0.720 143 K HN 0.572 nan 8.250 nan 0.000 0.453 144 N N -0.774 118.006 118.700 0.134 0.000 2.733 144 N HA 0.326 5.066 4.740 -0.000 0.000 0.271 144 N C -0.288 175.307 175.510 0.142 0.000 1.720 144 N CA 0.044 53.169 53.050 0.125 0.000 0.803 144 N CB 1.255 39.811 38.487 0.115 0.000 1.208 144 N HN 0.287 nan 8.380 nan 0.000 0.498 145 G N -0.410 108.434 108.800 0.074 0.000 2.466 145 G HA2 0.411 4.371 3.960 -0.000 0.000 0.316 145 G HA3 0.411 4.371 3.960 -0.000 0.000 0.316 145 G C -1.396 173.445 174.900 -0.097 0.000 1.270 145 G CA -0.499 44.566 45.100 -0.058 0.000 0.982 145 G HN 0.844 nan 8.290 nan 0.000 0.506 146 A N -0.402 122.240 122.820 -0.296 0.000 2.356 146 A HA 0.956 5.276 4.320 -0.000 0.000 0.323 146 A C -0.585 176.696 177.584 -0.506 0.000 1.119 146 A CA -0.173 51.750 52.037 -0.190 0.000 0.790 146 A CB 1.423 20.361 19.000 -0.103 0.000 1.273 146 A HN 1.468 nan 8.150 nan 0.000 0.452 147 H N -0.442 118.666 119.070 0.063 0.000 2.806 147 H HA 0.660 5.216 4.556 -0.000 0.000 0.367 147 H C -1.290 174.043 175.328 0.008 0.000 1.136 147 H CA -0.524 55.543 56.048 0.032 0.000 1.178 147 H CB 1.692 31.572 29.762 0.196 0.000 1.718 147 H HN 0.579 nan 8.280 nan 0.000 0.540 148 L N 2.538 123.719 121.223 -0.070 0.000 2.365 148 L HA 0.571 4.910 4.340 -0.000 0.000 0.273 148 L C -1.756 174.941 176.870 -0.287 0.000 1.000 148 L CA -0.449 54.345 54.840 -0.076 0.000 0.819 148 L CB 0.844 42.868 42.059 -0.059 0.000 1.284 148 L HN 0.639 nan 8.230 nan 0.000 0.418 149 Y N 3.981 124.154 120.300 -0.212 0.000 2.588 149 Y HA 0.717 5.267 4.550 -0.000 0.000 0.343 149 Y C -0.522 175.205 175.900 -0.289 0.000 1.065 149 Y CA -0.695 57.244 58.100 -0.269 0.000 1.038 149 Y CB 2.326 40.310 38.460 -0.794 0.000 1.297 149 Y HN 0.582 nan 8.280 nan 0.000 0.467 150 M N 3.126 122.869 119.600 0.237 0.000 2.271 150 M HA 0.536 5.016 4.480 -0.000 0.000 0.285 150 M C -2.444 174.077 176.300 0.369 0.000 1.059 150 M CA -0.882 54.525 55.300 0.179 0.000 0.940 150 M CB 1.442 33.962 32.600 -0.133 0.000 1.636 150 M HN 0.603 nan 8.290 nan 0.000 0.460 151 L N 4.876 126.312 121.223 0.355 0.000 2.313 151 L HA 0.590 4.930 4.340 -0.000 0.000 0.283 151 L C -0.780 176.195 176.870 0.175 0.000 1.013 151 L CA 0.114 55.127 54.840 0.288 0.000 0.816 151 L CB 1.366 43.559 42.059 0.224 0.000 1.236 151 L HN 0.619 nan 8.230 nan 0.000 0.419 152 E N 5.557 125.846 120.200 0.149 0.000 2.283 152 E HA 0.322 4.672 4.350 -0.000 0.000 0.271 152 E C -2.014 174.635 176.600 0.081 0.000 1.031 152 E CA -2.070 54.398 56.400 0.113 0.000 0.868 152 E CB 0.939 30.709 29.700 0.116 0.000 1.094 152 E HN 0.414 nan 8.360 nan 0.000 0.401 153 P HA -0.176 nan 4.420 nan 0.000 0.222 153 P C 1.235 178.576 177.300 0.067 0.000 1.142 153 P CA 1.441 64.596 63.100 0.093 0.000 0.788 153 P CB 0.235 31.994 31.700 0.097 0.000 0.767 154 S N -2.264 113.463 115.700 0.046 0.000 2.489 154 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 154 S C 1.731 176.337 174.600 0.011 0.000 0.995 154 S CA 0.911 59.121 58.200 0.017 0.000 0.934 154 S CB -0.900 62.306 63.200 0.009 0.000 0.771 154 S HN 0.270 nan 8.310 nan 0.000 0.522 155 G N 0.384 109.199 108.800 0.026 0.000 2.201 155 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 155 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 155 G C 0.129 175.049 174.900 0.033 0.000 0.994 155 G CA 0.142 45.257 45.100 0.024 0.000 0.644 155 G HN 0.869 nan 8.290 nan 0.000 0.508 156 S N 0.393 116.086 115.700 -0.012 0.000 2.576 156 S HA 0.696 5.166 4.470 -0.000 0.000 0.276 156 S C -0.213 174.354 174.600 -0.056 0.000 1.339 156 S CA 0.484 58.595 58.200 -0.148 0.000 1.039 156 S CB 0.425 63.567 63.200 -0.097 0.000 0.902 156 S HN 1.642 nan 8.310 nan 0.000 0.516 157 Y N 0.916 120.975 120.300 -0.400 0.000 2.558 157 Y HA 0.752 5.302 4.550 -0.000 0.000 0.333 157 Y C -1.831 173.841 175.900 -0.381 0.000 1.125 157 Y CA -1.689 56.317 58.100 -0.157 0.000 1.039 157 Y CB 0.220 38.711 38.460 0.052 0.000 1.331 157 Y HN 0.685 nan 8.280 nan 0.000 0.456 158 W N 0.803 122.393 121.300 0.483 0.000 3.042 158 W HA 0.709 5.369 4.660 -0.000 0.000 0.342 158 W C -0.157 176.437 176.519 0.125 0.000 1.240 158 W CA -1.453 56.002 57.345 0.185 0.000 1.166 158 W CB 2.052 31.415 29.460 -0.162 0.000 1.469 158 W HN 0.956 nan 8.180 nan 0.000 0.579 159 G N 0.701 109.558 108.800 0.096 0.000 2.390 159 G HA2 0.518 4.478 3.960 -0.000 0.000 0.270 159 G HA3 0.518 4.478 3.960 -0.000 0.000 0.270 159 G C -1.832 172.844 174.900 -0.374 0.000 1.211 159 G CA 0.026 44.938 45.100 -0.314 0.000 0.842 159 G HN 0.339 nan 8.290 nan 0.000 0.519 160 Y N 0.116 120.315 120.300 -0.168 0.000 2.570 160 Y HA 0.406 4.956 4.550 -0.000 0.000 0.345 160 Y C 1.291 177.129 175.900 -0.103 0.000 1.014 160 Y CA -1.003 57.046 58.100 -0.085 0.000 1.063 160 Y CB 2.700 41.138 38.460 -0.037 0.000 1.272 160 Y HN 0.495 nan 8.280 nan 0.000 0.477 161 K N 0.759 121.212 120.400 0.089 0.000 2.202 161 K HA 0.316 4.636 4.320 -0.000 0.000 0.201 161 K C 0.424 177.045 176.600 0.035 0.000 1.051 161 K CA 0.685 56.983 56.287 0.019 0.000 0.977 161 K CB 0.461 32.962 32.500 0.002 0.000 0.792 161 K HN 0.783 nan 8.250 nan 0.000 0.469 162 G N -0.125 108.732 108.800 0.095 0.000 2.696 162 G HA2 0.690 4.650 3.960 -0.000 0.000 0.295 162 G HA3 0.690 4.650 3.960 -0.000 0.000 0.295 162 G C -1.876 173.053 174.900 0.048 0.000 1.398 162 G CA -0.488 44.640 45.100 0.047 0.000 0.920 162 G HN 0.152 nan 8.290 nan 0.000 0.492 163 A N -0.626 122.164 122.820 -0.051 0.000 2.589 163 A HA 1.054 5.374 4.320 -0.000 0.000 0.296 163 A C -0.561 176.968 177.584 -0.093 0.000 1.062 163 A CA 0.050 51.979 52.037 -0.180 0.000 0.686 163 A CB 1.557 20.294 19.000 -0.438 0.000 1.282 163 A HN 2.481 nan 8.150 nan 0.000 0.404 164 A N 0.107 122.874 122.820 -0.089 0.000 2.606 164 A HA 0.987 5.307 4.320 -0.000 0.000 0.293 164 A C -0.525 177.051 177.584 -0.014 0.000 1.082 164 A CA 0.052 52.074 52.037 -0.025 0.000 0.685 164 A CB 1.567 20.566 19.000 -0.002 0.000 1.284 164 A HN 2.171 nan 8.150 nan 0.000 0.408 165 T N -0.907 113.658 114.554 0.018 0.000 2.830 165 T HA 0.753 5.103 4.350 -0.000 0.000 0.322 165 T C -0.045 174.683 174.700 0.046 0.000 1.501 165 T CA 1.071 63.192 62.100 0.036 0.000 1.036 165 T CB 1.104 70.002 68.868 0.051 0.000 1.379 165 T HN 2.898 nan 8.240 nan 0.000 0.493 166 G N 2.716 111.546 108.800 0.051 0.000 2.384 166 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.204 166 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.204 166 G C 0.228 175.149 174.900 0.035 0.000 1.237 166 G CA 0.512 45.642 45.100 0.050 0.000 1.060 166 G HN 0.940 nan 8.290 nan 0.000 0.514 167 K N 0.024 120.440 120.400 0.027 0.000 1.978 167 K HA 0.080 4.400 4.320 -0.000 0.000 0.214 167 K C 2.490 179.090 176.600 0.001 0.000 1.049 167 K CA 2.697 58.990 56.287 0.011 0.000 0.939 167 K CB -1.050 31.451 32.500 0.001 0.000 0.721 167 K HN 1.099 nan 8.250 nan 0.000 0.441 168 G N 0.470 109.267 108.800 -0.006 0.000 3.155 168 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.213 168 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.213 168 G C 1.058 175.960 174.900 0.003 0.000 1.196 168 G CA 0.174 45.267 45.100 -0.011 0.000 0.846 168 G HN 0.345 nan 8.290 nan 0.000 0.516 169 R N -0.027 120.480 120.500 0.012 0.000 2.154 169 R HA -0.239 4.101 4.340 -0.000 0.000 0.248 169 R C 1.937 178.247 176.300 0.017 0.000 1.155 169 R CA 2.078 58.189 56.100 0.018 0.000 0.979 169 R CB -0.089 30.227 30.300 0.026 0.000 0.869 169 R HN 0.406 nan 8.270 nan 0.000 0.452 170 Q N -0.069 119.740 119.800 0.015 0.000 2.163 170 Q HA 0.080 4.420 4.340 -0.000 0.000 0.198 170 Q C 2.229 178.237 176.000 0.013 0.000 0.954 170 Q CA 1.572 57.384 55.803 0.015 0.000 0.851 170 Q CB 0.217 28.963 28.738 0.014 0.000 0.928 170 Q HN 0.270 nan 8.270 nan 0.000 0.459 171 S N 1.298 117.002 115.700 0.008 0.000 2.353 171 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 171 S C 2.100 176.710 174.600 0.016 0.000 1.035 171 S CA 1.155 59.360 58.200 0.009 0.000 1.025 171 S CB -0.683 62.518 63.200 0.002 0.000 0.902 171 S HN 0.513 nan 8.310 nan 0.000 0.440 172 A N 2.216 125.047 122.820 0.018 0.000 1.851 172 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 172 A C 2.053 179.650 177.584 0.023 0.000 1.195 172 A CA 1.831 53.882 52.037 0.023 0.000 0.622 172 A CB -0.714 18.298 19.000 0.021 0.000 0.831 172 A HN 0.470 nan 8.150 nan 0.000 0.444 173 K N -0.412 120.000 120.400 0.021 0.000 2.173 173 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 173 K C 2.227 178.842 176.600 0.026 0.000 1.046 173 K CA 1.268 57.571 56.287 0.026 0.000 0.929 173 K CB -0.378 32.140 32.500 0.030 0.000 0.720 173 K HN 0.507 nan 8.250 nan 0.000 0.453 174 A N 1.586 124.419 122.820 0.022 0.000 1.855 174 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 174 A C 1.983 179.580 177.584 0.022 0.000 1.191 174 A CA 1.295 53.344 52.037 0.020 0.000 0.613 174 A CB -0.239 18.770 19.000 0.016 0.000 0.829 174 A HN 0.151 nan 8.150 nan 0.000 0.442 175 E N 0.079 120.294 120.200 0.025 0.000 2.077 175 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 175 E C 2.057 178.675 176.600 0.030 0.000 0.989 175 E CA 0.773 57.192 56.400 0.031 0.000 0.800 175 E CB -0.441 29.283 29.700 0.039 0.000 0.746 175 E HN 0.426 nan 8.360 nan 0.000 0.452 176 L N 1.299 122.539 121.223 0.028 0.000 2.046 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 176 L C 2.184 179.068 176.870 0.023 0.000 1.077 176 L CA 1.582 56.438 54.840 0.025 0.000 0.747 176 L CB -1.189 40.885 42.059 0.025 0.000 0.896 176 L HN 0.211 nan 8.230 nan 0.000 0.432 177 E N -0.262 119.953 120.200 0.024 0.000 2.153 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 177 E C 2.111 178.720 176.600 0.015 0.000 0.988 177 E CA 0.857 57.269 56.400 0.019 0.000 0.811 177 E CB 0.031 29.742 29.700 0.019 0.000 0.746 177 E HN 0.503 nan 8.360 nan 0.000 0.466 178 K N 0.684 121.094 120.400 0.017 0.000 2.025 178 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 178 K C 2.256 178.866 176.600 0.016 0.000 1.049 178 K CA 0.820 57.117 56.287 0.017 0.000 0.933 178 K CB -0.125 32.387 32.500 0.021 0.000 0.714 178 K HN 0.090 nan 8.250 nan 0.000 0.438 179 L N 1.270 122.505 121.223 0.019 0.000 2.042 179 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 179 L C 1.289 178.162 176.870 0.006 0.000 1.076 179 L CA 0.728 55.577 54.840 0.015 0.000 0.749 179 L CB -0.432 41.636 42.059 0.015 0.000 0.893 179 L HN -0.015 nan 8.230 nan 0.000 0.432 185 S N 2.330 118.016 115.700 -0.023 0.000 2.632 185 S HA 0.718 5.188 4.470 -0.000 0.000 0.267 185 S C 1.214 175.824 174.600 0.016 0.000 1.276 185 S CA 0.007 58.202 58.200 -0.008 0.000 0.998 185 S CB 1.431 64.628 63.200 -0.005 0.000 0.953 185 S HN 1.246 nan 8.310 nan 0.000 0.547 186 A N 1.464 124.317 122.820 0.055 0.000 1.902 186 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 186 A C 2.303 180.026 177.584 0.231 0.000 1.181 186 A CA 1.523 53.659 52.037 0.164 0.000 0.623 186 A CB -0.890 18.212 19.000 0.170 0.000 0.818 186 A HN 0.803 nan 8.150 nan 0.000 0.443 187 R N -0.159 120.456 120.500 0.192 0.000 2.083 187 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 187 R C 2.169 178.438 176.300 -0.052 0.000 1.137 187 R CA 1.710 57.868 56.100 0.096 0.000 0.951 187 R CB -0.323 30.014 30.300 0.062 0.000 0.851 187 R HN 0.559 nan 8.270 nan 0.000 0.434 188 E N -0.488 119.675 120.200 -0.061 0.000 2.072 188 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 188 E C 1.857 178.380 176.600 -0.128 0.000 0.982 188 E CA 1.238 57.557 56.400 -0.133 0.000 0.803 188 E CB -0.198 29.441 29.700 -0.101 0.000 0.755 188 E HN 0.350 nan 8.360 nan 0.000 0.453 189 A N 0.888 123.669 122.820 -0.065 0.000 1.978 189 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 189 A C 2.537 180.074 177.584 -0.079 0.000 1.170 189 A CA 1.304 53.307 52.037 -0.057 0.000 0.636 189 A CB -0.534 18.446 19.000 -0.033 0.000 0.810 189 A HN 0.128 nan 8.150 nan 0.000 0.448 190 V N 0.019 119.865 119.914 -0.114 0.000 2.270 190 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 190 V C 2.455 178.463 176.094 -0.142 0.000 1.043 190 V CA 2.409 64.600 62.300 -0.181 0.000 1.014 190 V CB -0.681 30.934 31.823 -0.348 0.000 0.645 190 V HN 0.571 nan 8.190 nan 0.000 0.447 191 K N -0.330 119.950 120.400 -0.199 0.000 2.026 191 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 191 K C 2.296 178.873 176.600 -0.038 0.000 1.048 191 K CA 1.564 57.718 56.287 -0.221 0.000 0.929 191 K CB -0.291 31.786 32.500 -0.705 0.000 0.713 191 K HN 0.235 nan 8.250 nan 0.000 0.439 192 Q N 0.643 120.386 119.800 -0.095 0.000 2.234 192 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 192 Q C 1.744 177.806 176.000 0.104 0.000 0.980 192 Q CA 1.671 57.519 55.803 0.075 0.000 0.869 192 Q CB -0.183 28.558 28.738 0.006 0.000 0.912 192 Q HN 0.375 nan 8.270 nan 0.000 0.436 193 A N -0.415 122.435 122.820 0.050 0.000 1.874 193 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 193 A C 2.218 179.874 177.584 0.121 0.000 1.189 193 A CA 1.316 53.386 52.037 0.056 0.000 0.615 193 A CB -0.975 18.026 19.000 0.002 0.000 0.830 193 A HN 0.412 nan 8.150 nan 0.000 0.443 194 A N 0.067 122.974 122.820 0.145 0.000 1.978 194 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 194 A C 2.097 179.899 177.584 0.363 0.000 1.170 194 A CA 2.152 54.337 52.037 0.246 0.000 0.636 194 A CB -0.441 18.692 19.000 0.222 0.000 0.810 194 A HN 0.595 nan 8.150 nan 0.000 0.448 195 K N -0.292 120.284 120.400 0.294 0.000 1.984 195 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 195 K C 1.759 178.492 176.600 0.222 0.000 1.046 195 K CA 1.502 57.931 56.287 0.237 0.000 0.934 195 K CB -0.285 32.336 32.500 0.201 0.000 0.717 195 K HN 0.314 nan 8.250 nan 0.000 0.438 196 I N 2.101 122.771 120.570 0.167 0.000 2.300 196 I HA -0.299 3.871 4.170 -0.000 0.000 0.252 196 I C 2.264 178.448 176.117 0.111 0.000 1.119 196 I CA 1.215 62.584 61.300 0.115 0.000 1.384 196 I CB -1.160 36.889 38.000 0.082 0.000 1.062 196 I HN 0.275 nan 8.210 nan 0.000 0.426 197 I N -0.128 120.526 120.570 0.142 0.000 2.233 197 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 197 I C 2.672 178.805 176.117 0.027 0.000 1.093 197 I CA 1.392 62.739 61.300 0.078 0.000 1.380 197 I CB -1.395 36.670 38.000 0.109 0.000 1.067 197 I HN 0.141 nan 8.210 nan 0.000 0.413 198 Y N 0.705 121.067 120.300 0.104 0.000 2.165 198 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 198 Y C 1.477 177.400 175.900 0.038 0.000 1.155 198 Y CA 0.685 58.850 58.100 0.109 0.000 1.164 198 Y CB -0.446 38.107 38.460 0.155 0.000 0.978 198 Y HN 0.036 nan 8.280 nan 0.000 0.513 202 H N 0.524 119.455 119.070 -0.233 0.000 2.556 202 H HA 0.279 4.835 4.556 -0.000 0.000 0.268 202 H C 1.336 176.524 175.328 -0.233 0.000 0.996 202 H CA 1.566 57.386 56.048 -0.380 0.000 1.157 202 H CB 0.219 29.479 29.762 -0.838 0.000 1.355 202 H HN 0.403 nan 8.280 nan 0.000 0.597 203 E N 0.048 120.112 120.200 -0.227 0.000 2.427 203 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 203 E C 0.358 176.841 176.600 -0.195 0.000 1.028 203 E CA 0.640 56.916 56.400 -0.206 0.000 0.864 203 E CB 0.077 29.724 29.700 -0.088 0.000 0.813 203 E HN 0.560 nan 8.360 nan 0.000 0.514 204 D N -0.950 119.343 120.400 -0.178 0.000 2.460 204 D HA 0.147 4.787 4.640 -0.000 0.000 0.229 204 D C 0.052 176.261 176.300 -0.152 0.000 1.170 204 D CA 0.125 54.050 54.000 -0.124 0.000 0.827 204 D CB 0.018 40.773 40.800 -0.074 0.000 0.973 204 D HN 0.086 nan 8.370 nan 0.000 0.496 205 N N 0.170 118.708 118.700 -0.269 0.000 2.066 205 N HA -0.069 4.671 4.740 -0.000 0.000 0.223 205 N C -0.777 174.466 175.510 -0.445 0.000 1.403 205 N CA -0.241 52.650 53.050 -0.265 0.000 0.766 205 N CB 0.323 38.700 38.487 -0.184 0.000 1.207 205 N HN -0.042 nan 8.380 nan 0.000 0.545 206 K N 1.054 121.170 120.400 -0.474 0.000 2.161 206 K HA -0.034 4.286 4.320 -0.000 0.000 0.260 206 K C -0.893 175.614 176.600 -0.155 0.000 1.158 206 K CA 0.377 56.424 56.287 -0.400 0.000 1.172 206 K CB 0.037 32.405 32.500 -0.219 0.000 0.917 206 K HN 0.045 nan 8.250 nan 0.000 0.410 207 D N 3.212 123.735 120.400 0.204 0.000 2.326 207 D HA 0.542 5.182 4.640 -0.000 0.000 0.248 207 D C -0.789 175.667 176.300 0.261 0.000 1.001 207 D CA -0.768 53.383 54.000 0.251 0.000 0.961 207 D CB 0.939 41.819 40.800 0.132 0.000 1.183 207 D HN 0.486 nan 8.370 nan 0.000 0.502 208 F N -0.905 118.956 119.950 -0.147 0.000 2.643 208 F HA 0.575 5.102 4.527 -0.000 0.000 0.314 208 F C -1.030 174.641 175.800 -0.214 0.000 1.096 208 F CA -0.988 56.870 58.000 -0.236 0.000 0.953 208 F CB 1.550 40.243 39.000 -0.512 0.000 1.345 208 F HN 0.180 nan 8.300 nan 0.000 0.468 209 E N 2.372 122.344 120.200 -0.381 0.000 2.199 209 E HA 0.491 4.841 4.350 -0.000 0.000 0.269 209 E C -2.005 174.402 176.600 -0.321 0.000 0.899 209 E CA -1.071 55.080 56.400 -0.416 0.000 0.772 209 E CB 2.305 31.902 29.700 -0.172 0.000 1.155 209 E HN 0.782 nan 8.360 nan 0.000 0.408 210 L N 3.128 124.147 121.223 -0.340 0.000 2.379 210 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 210 L C -0.865 175.992 176.870 -0.022 0.000 1.084 210 L CA 0.043 54.809 54.840 -0.124 0.000 0.802 210 L CB 1.428 43.425 42.059 -0.102 0.000 1.175 210 L HN 0.681 nan 8.230 nan 0.000 0.448 211 E N 3.955 124.178 120.200 0.040 0.000 2.287 211 E HA 0.549 4.899 4.350 -0.000 0.000 0.274 211 E C -1.726 174.921 176.600 0.078 0.000 0.896 211 E CA -0.389 56.060 56.400 0.082 0.000 0.788 211 E CB 1.356 31.126 29.700 0.117 0.000 1.244 211 E HN 0.595 nan 8.360 nan 0.000 0.408 212 I N 2.260 122.866 120.570 0.061 0.000 2.730 212 I HA 0.479 4.649 4.170 -0.000 0.000 0.298 212 I C -0.458 175.616 176.117 -0.072 0.000 1.089 212 I CA -0.800 60.496 61.300 -0.008 0.000 1.041 212 I CB 2.187 40.141 38.000 -0.078 0.000 1.235 212 I HN 0.460 nan 8.210 nan 0.000 0.423 213 S N 3.899 119.534 115.700 -0.109 0.000 2.588 213 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 213 S C -1.851 172.764 174.600 0.024 0.000 1.130 213 S CA -0.645 57.420 58.200 -0.225 0.000 0.855 213 S CB 2.418 65.247 63.200 -0.619 0.000 1.116 213 S HN 0.751 nan 8.310 nan 0.000 0.472 214 W N -0.068 121.069 121.300 -0.273 0.000 3.083 214 W HA 0.780 5.440 4.660 -0.000 0.000 0.333 214 W C -1.758 174.659 176.519 -0.170 0.000 1.217 214 W CA -2.368 54.870 57.345 -0.179 0.000 1.170 214 W CB 0.648 30.023 29.460 -0.141 0.000 1.437 214 W HN 0.994 nan 8.180 nan 0.000 0.557 215 C N 3.305 122.619 119.300 0.022 0.000 2.654 215 C HA 0.710 5.170 4.460 -0.000 0.000 0.315 215 C C -0.701 174.201 174.990 -0.146 0.000 1.054 215 C CA -0.024 58.953 59.018 -0.067 0.000 1.419 215 C CB -0.301 27.518 27.740 0.131 0.000 1.889 215 C HN 0.676 nan 8.230 nan 0.000 0.447 216 S N 4.128 119.630 115.700 -0.329 0.000 2.521 216 S HA 0.525 4.995 4.470 -0.000 0.000 0.295 216 S C 0.545 175.001 174.600 -0.240 0.000 1.098 216 S CA -0.629 57.397 58.200 -0.290 0.000 0.999 216 S CB 1.334 64.277 63.200 -0.428 0.000 1.034 216 S HN 0.776 nan 8.310 nan 0.000 0.483 217 L N 4.680 125.814 121.223 -0.148 0.000 2.046 217 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 217 L C 2.032 178.826 176.870 -0.125 0.000 1.077 217 L CA 2.508 57.283 54.840 -0.108 0.000 0.747 217 L CB -0.880 41.137 42.059 -0.069 0.000 0.896 217 L HN 0.862 nan 8.230 nan 0.000 0.432 218 S N -1.666 113.949 115.700 -0.142 0.000 2.667 218 S HA 0.357 4.827 4.470 -0.000 0.000 0.251 218 S C 1.072 175.562 174.600 -0.183 0.000 1.075 218 S CA -0.025 58.098 58.200 -0.128 0.000 1.130 218 S CB -0.407 62.737 63.200 -0.093 0.000 0.795 218 S HN 0.386 nan 8.310 nan 0.000 0.462 219 G N 0.605 109.356 108.800 -0.082 0.000 3.528 219 G HA2 0.391 4.351 3.960 -0.000 0.000 0.266 219 G HA3 0.391 4.351 3.960 -0.000 0.000 0.266 219 G C -0.011 174.900 174.900 0.018 0.000 1.004 219 G CA -0.331 44.752 45.100 -0.029 0.000 0.853 219 G HN 0.474 nan 8.290 nan 0.000 0.501 220 L N 0.617 121.835 121.223 -0.009 0.000 2.352 220 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 220 L C -0.037 176.869 176.870 0.060 0.000 1.034 220 L CA -1.276 53.596 54.840 0.054 0.000 0.806 220 L CB 1.675 43.760 42.059 0.044 0.000 1.244 220 L HN 0.123 nan 8.230 nan 0.000 0.447 221 H N 3.163 122.255 119.070 0.036 0.000 2.580 221 H HA 0.414 4.970 4.556 -0.000 0.000 0.322 221 H C -1.339 174.039 175.328 0.084 0.000 1.082 221 H CA -0.088 55.988 56.048 0.047 0.000 1.383 221 H CB 0.963 30.738 29.762 0.022 0.000 1.450 221 H HN 0.534 nan 8.280 nan 0.000 0.505 222 K N 4.415 124.661 120.400 -0.257 0.000 2.546 222 K HA 0.201 4.521 4.320 -0.000 0.000 0.264 222 K C -1.205 175.420 176.600 0.042 0.000 0.937 222 K CA -0.755 55.566 56.287 0.057 0.000 0.833 222 K CB 1.837 34.438 32.500 0.168 0.000 1.378 222 K HN 0.207 nan 8.250 nan 0.000 0.432 223 F N 1.082 121.084 119.950 0.087 0.000 2.429 223 F HA 0.143 4.670 4.527 -0.000 0.000 0.348 223 F C 0.623 176.446 175.800 0.039 0.000 1.109 223 F CA -0.558 57.479 58.000 0.061 0.000 1.232 223 F CB 0.885 39.925 39.000 0.066 0.000 1.157 223 F HN 0.055 nan 8.300 nan 0.000 0.564 224 V N 4.523 124.458 119.914 0.035 0.000 2.405 224 V HA 0.223 4.343 4.120 -0.000 0.000 0.264 224 V C 0.014 176.101 176.094 -0.012 0.000 1.048 224 V CA -0.469 61.741 62.300 -0.150 0.000 0.966 224 V CB 0.053 31.603 31.823 -0.455 0.000 1.015 224 V HN 0.694 nan 8.190 nan 0.000 0.477 225 K N 2.747 123.161 120.400 0.024 0.000 2.307 225 K HA 0.830 5.150 4.320 -0.000 0.000 0.239 225 K C 1.179 177.780 176.600 0.000 0.000 1.083 225 K CA -0.137 56.165 56.287 0.025 0.000 0.913 225 K CB 0.962 33.490 32.500 0.047 0.000 1.322 225 K HN 0.672 nan 8.250 nan 0.000 0.514 226 G N 1.194 109.994 108.800 0.002 0.000 2.698 226 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.337 226 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.337 226 G C 0.525 175.418 174.900 -0.012 0.000 1.286 226 G CA 1.171 46.270 45.100 -0.002 0.000 1.000 226 G HN 0.705 nan 8.290 nan 0.000 0.547 227 D N -0.014 120.382 120.400 -0.008 0.000 2.088 227 D HA -0.056 4.584 4.640 -0.000 0.000 0.191 227 D C 2.529 178.811 176.300 -0.031 0.000 0.992 227 D CA 1.495 55.488 54.000 -0.013 0.000 0.831 227 D CB -0.649 40.150 40.800 -0.003 0.000 0.973 227 D HN 0.363 nan 8.370 nan 0.000 0.447 228 L N 0.586 121.783 121.223 -0.044 0.000 2.137 228 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 228 L C 1.990 178.788 176.870 -0.121 0.000 1.085 228 L CA 1.343 56.127 54.840 -0.093 0.000 0.760 228 L CB -0.618 41.358 42.059 -0.139 0.000 0.893 228 L HN 0.064 nan 8.230 nan 0.000 0.434 229 L N -0.900 120.265 121.223 -0.096 0.000 2.023 229 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 229 L C 2.536 179.383 176.870 -0.039 0.000 1.073 229 L CA 1.926 56.718 54.840 -0.080 0.000 0.745 229 L CB -0.958 41.068 42.059 -0.055 0.000 0.900 229 L HN 0.400 nan 8.230 nan 0.000 0.435 230 Q N 0.257 120.041 119.800 -0.027 0.000 2.112 230 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 230 Q C 2.200 178.196 176.000 -0.007 0.000 0.987 230 Q CA 2.349 58.144 55.803 -0.013 0.000 0.858 230 Q CB -0.403 28.328 28.738 -0.013 0.000 0.905 230 Q HN 0.695 nan 8.270 nan 0.000 0.420 231 E N -1.025 119.165 120.200 -0.015 0.000 2.058 231 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 231 E C 1.722 178.335 176.600 0.022 0.000 0.997 231 E CA 1.358 57.755 56.400 -0.005 0.000 0.801 231 E CB -0.332 29.352 29.700 -0.028 0.000 0.746 231 E HN 0.435 nan 8.360 nan 0.000 0.450 232 A N 0.915 123.732 122.820 -0.004 0.000 1.969 232 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 232 A C 2.197 179.841 177.584 0.100 0.000 1.169 232 A CA 1.094 53.156 52.037 0.041 0.000 0.635 232 A CB -0.539 18.443 19.000 -0.029 0.000 0.810 232 A HN 0.375 nan 8.150 nan 0.000 0.445 233 I N 0.033 120.636 120.570 0.055 0.000 2.208 233 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 233 I C 1.856 177.935 176.117 -0.063 0.000 1.097 233 I CA 1.586 62.914 61.300 0.047 0.000 1.363 233 I CB -0.410 37.618 38.000 0.046 0.000 1.051 233 I HN 0.314 nan 8.210 nan 0.000 0.413 234 D N 0.589 120.976 120.400 -0.022 0.000 2.097 234 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 234 D C 1.965 178.234 176.300 -0.052 0.000 0.984 234 D CA 1.192 55.163 54.000 -0.048 0.000 0.826 234 D CB -0.512 40.283 40.800 -0.009 0.000 0.973 234 D HN 0.268 nan 8.370 nan 0.000 0.460 235 F N 1.915 121.804 119.950 -0.102 0.000 2.192 235 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 235 F C 2.065 177.792 175.800 -0.123 0.000 1.079 235 F CA 1.585 59.531 58.000 -0.090 0.000 1.303 235 F CB -0.035 38.926 39.000 -0.065 0.000 1.024 235 F HN -0.071 nan 8.300 nan 0.000 0.494 236 A N -0.140 122.540 122.820 -0.233 0.000 1.843 236 A HA -0.109 4.211 4.320 -0.000 0.000 0.213 236 A C 2.119 179.375 177.584 -0.547 0.000 1.202 236 A CA 1.042 52.830 52.037 -0.415 0.000 0.607 236 A CB -0.892 17.893 19.000 -0.359 0.000 0.847 236 A HN 0.396 nan 8.150 nan 0.000 0.445 237 Q N -0.064 119.364 119.800 -0.619 0.000 2.217 237 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 237 Q C 1.990 177.830 176.000 -0.267 0.000 0.988 237 Q CA 2.097 57.634 55.803 -0.445 0.000 0.878 237 Q CB -0.299 28.263 28.738 -0.293 0.000 0.909 237 Q HN 0.794 nan 8.270 nan 0.000 0.424 238 K N 0.747 120.985 120.400 -0.271 0.000 2.007 238 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 238 K C 1.351 177.811 176.600 -0.234 0.000 1.047 238 K CA 1.087 57.244 56.287 -0.216 0.000 0.937 238 K CB 0.111 32.487 32.500 -0.207 0.000 0.718 238 K HN 0.133 nan 8.250 nan 0.000 0.438 239 E N 0.465 120.458 120.200 -0.344 0.000 2.502 239 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 239 E C 1.340 177.832 176.600 -0.181 0.000 1.062 239 E CA -0.141 56.087 56.400 -0.287 0.000 0.867 239 E CB 0.237 29.683 29.700 -0.424 0.000 0.888 239 E HN 0.253 nan 8.360 nan 0.000 0.510 240 I N 1.086 121.557 120.570 -0.164 0.000 3.226 240 I HA 0.014 4.184 4.170 -0.000 0.000 0.277 240 I C 0.250 176.338 176.117 -0.048 0.000 1.243 240 I CA 0.547 61.803 61.300 -0.073 0.000 1.459 240 I CB -0.290 37.684 38.000 -0.043 0.000 1.093 240 I HN -0.048 nan 8.210 nan 0.000 0.453 241 N N 0.000 118.657 118.700 -0.072 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 241 N CB 0.000 38.460 38.487 -0.046 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667