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 1ak0_1_A DATA FIRST_RESID 1 DATA SEQUENCE WGALGHATVA YVAQHYVSPE AASWAQGILG SSSSSYLASI ASWADEYRLT DATA SEQUENCE SAGKWSASLH FIDAEDNPPT NcNVDYERDc GSSGcSISAI ANYTQRVSDS DATA SEQUENCE SLSSENHAEA LRFLVHFIGD MTQPLHDEAY AVGGNKINVT FDGYHDNLHS DATA SEQUENCE DWDTYMPQKL IGGHALSDAE SWAKTLVQNI ESGNYTAQAI GWIKGDNISE DATA SEQUENCE PITTATRWAS DANALVcTVV MPHGAAALQT GDLYPTYYDS VIDTIELQIA DATA SEQUENCE KGGYRLANWI NEIH 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.596 176.519 0.128 0.000 1.175 1 W CA 0.000 57.295 57.345 -0.084 0.000 1.226 1 W CB 0.000 29.214 29.460 -0.409 0.000 1.126 2 G N 0.080 109.099 108.800 0.365 0.000 2.509 2 G HA2 0.499 4.453 3.960 -0.010 0.000 0.269 2 G HA3 0.499 4.453 3.960 -0.010 0.000 0.269 2 G C 0.891 175.984 174.900 0.323 0.000 1.416 2 G CA -0.022 45.245 45.100 0.277 0.000 1.052 2 G HN 0.855 nan 8.290 nan 0.000 0.542 3 A N -0.876 122.086 122.820 0.237 0.000 1.865 3 A HA -0.063 4.251 4.320 -0.010 0.000 0.217 3 A C 2.384 180.119 177.584 0.252 0.000 1.191 3 A CA 2.102 54.299 52.037 0.267 0.000 0.623 3 A CB -0.791 18.384 19.000 0.292 0.000 0.826 3 A HN 0.765 nan 8.150 nan 0.000 0.444 4 L N 0.153 121.521 121.223 0.242 0.000 2.012 4 L HA -0.071 4.263 4.340 -0.010 0.000 0.210 4 L C 2.406 179.394 176.870 0.197 0.000 1.073 4 L CA 2.569 57.557 54.840 0.247 0.000 0.748 4 L CB -1.136 41.074 42.059 0.252 0.000 0.891 4 L HN 0.312 nan 8.230 nan 0.000 0.431 5 G N -1.762 107.113 108.800 0.125 0.000 2.446 5 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.217 5 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.217 5 G C 1.533 176.241 174.900 -0.320 0.000 1.168 5 G CA 0.921 45.910 45.100 -0.184 0.000 0.771 5 G HN 0.561 nan 8.290 nan 0.000 0.551 6 H N 0.739 119.810 119.070 0.002 0.000 2.353 6 H HA 0.013 4.562 4.556 -0.010 0.000 0.300 6 H C 2.954 178.238 175.328 -0.073 0.000 1.090 6 H CA 1.309 57.338 56.048 -0.033 0.000 1.327 6 H CB -0.371 29.423 29.762 0.054 0.000 1.383 6 H HN 0.386 nan 8.280 nan 0.000 0.508 7 A N 0.391 123.255 122.820 0.074 0.000 1.898 7 A HA -0.147 4.167 4.320 -0.010 0.000 0.216 7 A C 2.636 180.207 177.584 -0.022 0.000 1.181 7 A CA 1.996 54.027 52.037 -0.010 0.000 0.620 7 A CB -0.824 18.225 19.000 0.082 0.000 0.819 7 A HN 0.389 nan 8.150 nan 0.000 0.442 8 T N -0.226 114.329 114.554 0.002 0.000 2.674 8 T HA -0.140 4.205 4.350 -0.010 0.000 0.265 8 T C 1.877 176.471 174.700 -0.178 0.000 1.039 8 T CA 1.619 63.678 62.100 -0.069 0.000 1.150 8 T CB -0.570 68.108 68.868 -0.316 0.000 0.864 8 T HN 0.130 nan 8.240 nan 0.000 0.427 9 V N 1.728 121.471 119.914 -0.284 0.000 2.324 9 V HA -0.245 3.869 4.120 -0.010 0.000 0.250 9 V C 2.855 178.866 176.094 -0.138 0.000 1.060 9 V CA 1.870 64.014 62.300 -0.261 0.000 1.042 9 V CB -1.204 30.445 31.823 -0.290 0.000 0.650 9 V HN 0.568 nan 8.190 nan 0.000 0.450 10 A N -1.339 121.397 122.820 -0.139 0.000 1.873 10 A HA -0.217 4.097 4.320 -0.010 0.000 0.215 10 A C 2.075 179.565 177.584 -0.157 0.000 1.186 10 A CA 1.823 53.752 52.037 -0.180 0.000 0.616 10 A CB -0.753 18.084 19.000 -0.272 0.000 0.823 10 A HN 0.537 nan 8.150 nan 0.000 0.442 11 Y N -0.076 120.176 120.300 -0.079 0.000 2.224 11 Y HA -0.156 4.388 4.550 -0.010 0.000 0.289 11 Y C 2.655 178.554 175.900 -0.003 0.000 1.146 11 Y CA 1.151 59.222 58.100 -0.048 0.000 1.182 11 Y CB -0.706 37.735 38.460 -0.032 0.000 0.983 11 Y HN 0.093 nan 8.280 nan 0.000 0.524 12 V N -0.443 119.559 119.914 0.147 0.000 2.343 12 V HA -0.334 3.780 4.120 -0.010 0.000 0.247 12 V C 2.504 178.765 176.094 0.278 0.000 1.051 12 V CA 1.720 64.129 62.300 0.182 0.000 1.036 12 V CB -1.359 30.517 31.823 0.087 0.000 0.654 12 V HN 0.444 nan 8.190 nan 0.000 0.451 13 A N -0.930 121.982 122.820 0.153 0.000 1.902 13 A HA -0.293 4.021 4.320 -0.010 0.000 0.217 13 A C 2.161 179.831 177.584 0.144 0.000 1.181 13 A CA 1.908 54.037 52.037 0.152 0.000 0.623 13 A CB -0.527 18.499 19.000 0.044 0.000 0.818 13 A HN 0.617 nan 8.150 nan 0.000 0.443 14 Q N -1.657 118.183 119.800 0.067 0.000 2.152 14 Q HA -0.273 4.062 4.340 -0.010 0.000 0.206 14 Q C 1.981 178.039 176.000 0.097 0.000 0.985 14 Q CA 1.877 57.715 55.803 0.060 0.000 0.863 14 Q CB -0.314 28.436 28.738 0.020 0.000 0.904 14 Q HN 0.936 nan 8.270 nan 0.000 0.422 15 H N -1.070 117.994 119.070 -0.011 0.000 2.423 15 H HA -0.129 4.421 4.556 -0.010 0.000 0.297 15 H C 0.683 175.794 175.328 -0.362 0.000 1.075 15 H CA 1.422 57.342 56.048 -0.213 0.000 1.342 15 H CB 0.219 29.756 29.762 -0.376 0.000 1.395 15 H HN 0.237 nan 8.280 nan 0.000 0.530 16 Y N -0.252 120.138 120.300 0.150 0.000 2.457 16 Y HA 0.148 4.692 4.550 -0.010 0.000 0.263 16 Y C 0.526 176.445 175.900 0.032 0.000 1.164 16 Y CA -0.011 58.143 58.100 0.090 0.000 1.274 16 Y CB 0.310 38.832 38.460 0.103 0.000 1.097 16 Y HN 0.033 nan 8.280 nan 0.000 0.523 17 V N -0.472 119.524 119.914 0.136 0.000 2.686 17 V HA 0.366 4.480 4.120 -0.010 0.000 0.295 17 V C 0.628 176.769 176.094 0.078 0.000 1.055 17 V CA -1.355 61.020 62.300 0.125 0.000 1.050 17 V CB 1.001 32.922 31.823 0.164 0.000 0.984 17 V HN 0.262 nan 8.190 nan 0.000 0.482 18 S N 3.320 119.066 115.700 0.077 0.000 2.584 18 S HA 0.288 4.753 4.470 -0.010 0.000 0.270 18 S C -1.473 173.150 174.600 0.038 0.000 1.346 18 S CA -0.390 57.843 58.200 0.054 0.000 1.018 18 S CB 0.678 63.920 63.200 0.070 0.000 0.899 18 S HN 0.713 nan 8.310 nan 0.000 0.542 19 P HA -0.076 nan 4.420 nan 0.000 0.216 19 P C 0.955 178.252 177.300 -0.005 0.000 1.150 19 P CA 1.256 64.356 63.100 -0.000 0.000 0.837 19 P CB -0.006 31.691 31.700 -0.005 0.000 0.786 20 E N 0.062 120.278 120.200 0.028 0.000 2.047 20 E HA -0.112 4.232 4.350 -0.010 0.000 0.191 20 E C 2.203 178.681 176.600 -0.203 0.000 0.987 20 E CA 1.528 57.955 56.400 0.046 0.000 0.799 20 E CB -1.468 28.380 29.700 0.245 0.000 0.752 20 E HN 0.135 nan 8.360 nan 0.000 0.449 21 A N 1.049 123.758 122.820 -0.184 0.000 1.978 21 A HA -0.082 4.232 4.320 -0.010 0.000 0.220 21 A C 2.330 179.905 177.584 -0.015 0.000 1.170 21 A CA 1.875 53.745 52.037 -0.279 0.000 0.636 21 A CB -0.773 18.252 19.000 0.043 0.000 0.810 21 A HN 0.276 nan 8.150 nan 0.000 0.448 22 A N -0.095 122.725 122.820 0.000 0.000 2.067 22 A HA 0.043 4.357 4.320 -0.010 0.000 0.217 22 A C 2.415 179.904 177.584 -0.157 0.000 1.156 22 A CA 1.857 53.892 52.037 -0.003 0.000 0.683 22 A CB -0.627 18.390 19.000 0.027 0.000 0.808 22 A HN 0.908 nan 8.150 nan 0.000 0.455 23 S N -1.724 113.904 115.700 -0.119 0.000 2.406 23 S HA -0.166 4.298 4.470 -0.010 0.000 0.224 23 S C 1.773 176.334 174.600 -0.065 0.000 1.030 23 S CA 1.079 59.206 58.200 -0.122 0.000 0.958 23 S CB -0.793 62.356 63.200 -0.084 0.000 0.811 23 S HN 0.777 nan 8.310 nan 0.000 0.489 24 W N 2.701 123.837 121.300 -0.272 0.000 2.338 24 W HA -0.006 4.648 4.660 -0.010 0.000 0.304 24 W C 2.324 178.761 176.519 -0.137 0.000 1.212 24 W CA 1.659 58.875 57.345 -0.215 0.000 1.264 24 W CB -0.573 28.696 29.460 -0.318 0.000 1.142 24 W HN 0.363 nan 8.180 nan 0.000 0.512 25 A N 0.211 122.969 122.820 -0.103 0.000 1.930 25 A HA -0.210 4.105 4.320 -0.010 0.000 0.217 25 A C 1.919 179.368 177.584 -0.226 0.000 1.175 25 A CA 1.780 53.629 52.037 -0.313 0.000 0.627 25 A CB -0.837 18.175 19.000 0.021 0.000 0.815 25 A HN 0.552 nan 8.150 nan 0.000 0.443 26 Q N -0.732 118.924 119.800 -0.240 0.000 2.119 26 Q HA -0.084 4.250 4.340 -0.010 0.000 0.201 26 Q C 2.153 178.037 176.000 -0.195 0.000 0.972 26 Q CA 1.158 56.794 55.803 -0.277 0.000 0.847 26 Q CB -0.338 28.154 28.738 -0.410 0.000 0.903 26 Q HN 0.692 nan 8.270 nan 0.000 0.433 27 G N 0.754 109.443 108.800 -0.185 0.000 2.394 27 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.214 27 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.214 27 G C 1.389 176.186 174.900 -0.173 0.000 1.176 27 G CA 0.351 45.366 45.100 -0.140 0.000 0.786 27 G HN 0.213 nan 8.290 nan 0.000 0.533 28 I N 0.041 120.440 120.570 -0.285 0.000 2.264 28 I HA -0.115 4.049 4.170 -0.010 0.000 0.248 28 I C 2.223 178.203 176.117 -0.228 0.000 1.111 28 I CA 0.645 61.763 61.300 -0.304 0.000 1.382 28 I CB -0.056 37.603 38.000 -0.568 0.000 1.060 28 I HN 0.092 nan 8.210 nan 0.000 0.418 29 L N 0.349 121.444 121.223 -0.213 0.000 2.558 29 L HA 0.176 4.510 4.340 -0.010 0.000 0.225 29 L C 1.651 178.442 176.870 -0.133 0.000 1.128 29 L CA 0.913 55.651 54.840 -0.170 0.000 0.868 29 L CB -0.892 41.098 42.059 -0.116 0.000 1.006 29 L HN 0.394 nan 8.230 nan 0.000 0.454 30 G N -0.539 108.187 108.800 -0.122 0.000 2.179 30 G HA2 -0.283 3.672 3.960 -0.010 0.000 0.257 30 G HA3 -0.283 3.672 3.960 -0.010 0.000 0.257 30 G C 0.448 175.301 174.900 -0.078 0.000 1.010 30 G CA 0.626 45.669 45.100 -0.095 0.000 0.736 30 G HN 0.477 nan 8.290 nan 0.000 0.513 31 S N -1.215 114.440 115.700 -0.075 0.000 2.571 31 S HA 0.682 5.146 4.470 -0.010 0.000 0.284 31 S C 0.623 175.180 174.600 -0.072 0.000 1.128 31 S CA 0.429 58.601 58.200 -0.047 0.000 0.970 31 S CB 1.698 64.892 63.200 -0.010 0.000 1.039 31 S HN 0.494 nan 8.310 nan 0.000 0.485 32 S N 2.381 118.037 115.700 -0.075 0.000 2.575 32 S HA 0.182 4.647 4.470 -0.010 0.000 0.237 32 S C 0.722 175.288 174.600 -0.057 0.000 0.975 32 S CA -0.282 57.844 58.200 -0.124 0.000 0.960 32 S CB 0.022 63.161 63.200 -0.103 0.000 0.822 32 S HN 0.860 nan 8.310 nan 0.000 0.472 33 S N 1.799 117.512 115.700 0.022 0.000 2.606 33 S HA 0.126 4.590 4.470 -0.010 0.000 0.257 33 S C 1.430 176.128 174.600 0.163 0.000 1.327 33 S CA 0.058 58.303 58.200 0.076 0.000 0.984 33 S CB 0.680 63.926 63.200 0.078 0.000 0.941 33 S HN 0.333 nan 8.310 nan 0.000 0.576 34 S N 0.084 115.875 115.700 0.153 0.000 2.515 34 S HA 0.010 4.474 4.470 -0.010 0.000 0.231 34 S C 1.184 175.945 174.600 0.268 0.000 0.987 34 S CA 0.390 58.714 58.200 0.207 0.000 0.936 34 S CB -0.684 62.608 63.200 0.152 0.000 0.766 34 S HN 1.146 nan 8.310 nan 0.000 0.528 35 S N 0.487 116.300 115.700 0.189 0.000 2.624 35 S HA 0.246 4.710 4.470 -0.010 0.000 0.246 35 S C 1.080 175.655 174.600 -0.041 0.000 1.072 35 S CA -0.559 57.667 58.200 0.044 0.000 1.045 35 S CB -0.933 62.302 63.200 0.058 0.000 0.851 35 S HN 0.606 nan 8.310 nan 0.000 0.480 36 Y N 1.087 121.355 120.300 -0.055 0.000 2.193 36 Y HA -0.030 4.514 4.550 -0.009 0.000 0.285 36 Y C 1.432 177.263 175.900 -0.116 0.000 1.166 36 Y CA 1.130 59.181 58.100 -0.081 0.000 1.181 36 Y CB -0.587 37.832 38.460 -0.068 0.000 0.976 36 Y HN 0.344 nan 8.280 nan 0.000 0.520 37 L N -0.129 120.677 121.223 -0.695 0.000 2.221 37 L HA 0.193 4.527 4.340 -0.010 0.000 0.202 37 L C 2.856 179.500 176.870 -0.376 0.000 1.074 37 L CA 0.662 55.193 54.840 -0.516 0.000 0.795 37 L CB -0.779 40.920 42.059 -0.601 0.000 0.960 37 L HN 0.322 nan 8.230 nan 0.000 0.458 38 A N 0.697 123.216 122.820 -0.503 0.000 1.940 38 A HA -0.229 4.085 4.320 -0.010 0.000 0.219 38 A C 2.468 179.892 177.584 -0.267 0.000 1.176 38 A CA 2.113 53.837 52.037 -0.520 0.000 0.631 38 A CB -0.689 17.618 19.000 -1.156 0.000 0.814 38 A HN 0.518 nan 8.150 nan 0.000 0.446 39 S N 0.103 115.685 115.700 -0.197 0.000 2.447 39 S HA -0.057 4.408 4.470 -0.010 0.000 0.233 39 S C 1.236 175.803 174.600 -0.055 0.000 1.006 39 S CA 1.220 59.369 58.200 -0.086 0.000 0.957 39 S CB -0.617 62.552 63.200 -0.051 0.000 0.773 39 S HN 0.912 nan 8.310 nan 0.000 0.507 40 I N -1.802 118.716 120.570 -0.087 0.000 4.009 40 I HA 0.664 4.828 4.170 -0.010 0.000 0.331 40 I C 1.694 177.796 176.117 -0.024 0.000 1.462 40 I CA -0.310 60.956 61.300 -0.058 0.000 1.117 40 I CB -0.273 37.639 38.000 -0.147 0.000 1.091 40 I HN 0.117 nan 8.210 nan 0.000 0.410 41 A N 0.434 123.239 122.820 -0.025 0.000 2.070 41 A HA -0.019 4.295 4.320 -0.010 0.000 0.220 41 A C 2.203 179.855 177.584 0.113 0.000 1.159 41 A CA 1.756 53.812 52.037 0.033 0.000 0.656 41 A CB -0.499 18.521 19.000 0.033 0.000 0.800 41 A HN 0.439 nan 8.150 nan 0.000 0.453 42 S N -2.522 113.235 115.700 0.094 0.000 2.554 42 S HA 0.060 4.524 4.470 -0.010 0.000 0.226 42 S C 0.893 175.470 174.600 -0.037 0.000 0.980 42 S CA -0.232 58.006 58.200 0.064 0.000 0.939 42 S CB -0.344 62.925 63.200 0.115 0.000 0.832 42 S HN 0.781 nan 8.310 nan 0.000 0.486 43 W N 3.062 124.244 121.300 -0.198 0.000 2.321 43 W HA -0.269 4.386 4.660 -0.008 0.000 0.306 43 W C 2.089 178.437 176.519 -0.285 0.000 1.217 43 W CA 1.721 58.927 57.345 -0.231 0.000 1.257 43 W CB -0.505 28.782 29.460 -0.289 0.000 1.145 43 W HN 0.277 nan 8.180 nan 0.000 0.509 44 A N 0.085 122.562 122.820 -0.572 0.000 2.024 44 A HA -0.221 4.093 4.320 -0.010 0.000 0.220 44 A C 1.664 178.987 177.584 -0.435 0.000 1.164 44 A CA 2.151 53.725 52.037 -0.771 0.000 0.643 44 A CB -0.881 17.701 19.000 -0.698 0.000 0.806 44 A HN 0.354 nan 8.150 nan 0.000 0.451 45 D N -0.267 119.895 120.400 -0.396 0.000 2.149 45 D HA -0.078 4.556 4.640 -0.010 0.000 0.201 45 D C 1.993 178.176 176.300 -0.195 0.000 0.972 45 D CA 1.213 55.114 54.000 -0.165 0.000 0.835 45 D CB -0.289 40.493 40.800 -0.030 0.000 0.966 45 D HN 0.655 nan 8.370 nan 0.000 0.476 46 E N -0.299 119.751 120.200 -0.249 0.000 2.106 46 E HA -0.195 4.149 4.350 -0.010 0.000 0.192 46 E C 1.926 178.372 176.600 -0.257 0.000 0.984 46 E CA 0.551 56.827 56.400 -0.208 0.000 0.806 46 E CB -0.245 29.352 29.700 -0.173 0.000 0.750 46 E HN 0.347 nan 8.360 nan 0.000 0.458 47 Y N 2.941 122.853 120.300 -0.647 0.000 2.181 47 Y HA -0.198 4.346 4.550 -0.009 0.000 0.288 47 Y C 2.321 178.019 175.900 -0.337 0.000 1.146 47 Y CA 2.020 59.751 58.100 -0.615 0.000 1.164 47 Y CB -0.076 37.691 38.460 -1.154 0.000 0.982 47 Y HN -0.099 nan 8.280 nan 0.000 0.515 48 R N -0.689 119.622 120.500 -0.316 0.000 2.285 48 R HA -0.070 4.264 4.340 -0.010 0.000 0.213 48 R C 1.072 177.209 176.300 -0.271 0.000 1.068 48 R CA 1.146 57.043 56.100 -0.338 0.000 1.004 48 R CB -0.579 29.573 30.300 -0.247 0.000 0.873 48 R HN 0.298 nan 8.270 nan 0.000 0.467 49 L N 1.940 123.031 121.223 -0.221 0.000 2.599 49 L HA 0.104 4.438 4.340 -0.010 0.000 0.230 49 L C 0.500 177.286 176.870 -0.140 0.000 1.141 49 L CA 0.807 55.556 54.840 -0.151 0.000 0.877 49 L CB 0.038 42.032 42.059 -0.108 0.000 1.009 49 L HN 0.382 nan 8.230 nan 0.000 0.447 50 T N -5.434 109.000 114.554 -0.200 0.000 2.940 50 T HA 0.314 4.658 4.350 -0.010 0.000 0.288 50 T C 1.381 175.991 174.700 -0.151 0.000 1.033 50 T CA -0.014 61.995 62.100 -0.150 0.000 1.033 50 T CB 1.511 70.299 68.868 -0.134 0.000 1.079 50 T HN 0.129 nan 8.240 nan 0.000 0.496 51 S N 1.459 117.115 115.700 -0.073 0.000 2.382 51 S HA -0.106 4.358 4.470 -0.010 0.000 0.228 51 S C 2.391 176.982 174.600 -0.016 0.000 1.027 51 S CA 0.826 59.005 58.200 -0.035 0.000 0.991 51 S CB -1.217 61.981 63.200 -0.004 0.000 0.823 51 S HN 1.088 nan 8.310 nan 0.000 0.469 52 A N 1.614 124.422 122.820 -0.019 0.000 1.933 52 A HA 0.245 4.559 4.320 -0.010 0.000 0.218 52 A C 2.293 179.871 177.584 -0.010 0.000 1.175 52 A CA 1.467 53.539 52.037 0.059 0.000 0.628 52 A CB -1.409 17.669 19.000 0.130 0.000 0.814 52 A HN 0.695 nan 8.150 nan 0.000 0.444 53 G N -1.206 107.286 108.800 -0.514 0.000 2.838 53 G HA2 0.032 3.986 3.960 -0.010 0.000 0.210 53 G HA3 0.032 3.986 3.960 -0.010 0.000 0.210 53 G C 1.333 175.859 174.900 -0.624 0.000 1.153 53 G CA 0.297 44.727 45.100 -1.116 0.000 0.778 53 G HN 0.327 nan 8.290 nan 0.000 0.539 54 K N 1.164 121.399 120.400 -0.275 0.000 2.144 54 K HA -0.173 4.141 4.320 -0.010 0.000 0.209 54 K C 2.238 178.763 176.600 -0.124 0.000 1.047 54 K CA 1.472 57.660 56.287 -0.165 0.000 0.927 54 K CB -0.471 31.997 32.500 -0.052 0.000 0.716 54 K HN 0.800 nan 8.250 nan 0.000 0.454 55 W N 1.644 122.921 121.300 -0.038 0.000 2.364 55 W HA -0.133 4.521 4.660 -0.009 0.000 0.281 55 W C 1.346 177.890 176.519 0.041 0.000 1.219 55 W CA 1.323 58.674 57.345 0.011 0.000 1.220 55 W CB -1.250 28.233 29.460 0.037 0.000 1.127 55 W HN 0.082 nan 8.180 nan 0.000 0.556 56 S N 0.737 115.775 115.700 -1.103 0.000 2.603 56 S HA 0.308 4.772 4.470 -0.010 0.000 0.220 56 S C 1.991 176.420 174.600 -0.286 0.000 0.967 56 S CA 0.513 58.130 58.200 -0.972 0.000 0.920 56 S CB -0.331 62.236 63.200 -1.055 0.000 0.773 56 S HN 0.267 nan 8.310 nan 0.000 0.529 57 A N 2.818 125.507 122.820 -0.218 0.000 1.917 57 A HA -0.111 4.204 4.320 -0.010 0.000 0.219 57 A C 2.478 179.975 177.584 -0.145 0.000 1.182 57 A CA 2.045 53.998 52.037 -0.140 0.000 0.633 57 A CB -1.389 17.548 19.000 -0.104 0.000 0.819 57 A HN 0.905 nan 8.150 nan 0.000 0.448 58 S N -0.307 115.258 115.700 -0.226 0.000 2.507 58 S HA 0.037 4.501 4.470 -0.010 0.000 0.235 58 S C 1.553 175.701 174.600 -0.752 0.000 0.988 58 S CA 1.105 58.986 58.200 -0.532 0.000 0.944 58 S CB -0.587 62.479 63.200 -0.223 0.000 0.762 58 S HN 0.468 nan 8.310 nan 0.000 0.526 59 L N 0.611 121.555 121.223 -0.465 0.000 2.395 59 L HA 0.082 4.416 4.340 -0.010 0.000 0.218 59 L C 2.191 178.573 176.870 -0.813 0.000 1.130 59 L CA 0.744 55.205 54.840 -0.631 0.000 0.826 59 L CB -0.647 40.997 42.059 -0.691 0.000 0.941 59 L HN 0.474 nan 8.230 nan 0.000 0.451 60 H N -0.316 118.414 119.070 -0.568 0.000 2.556 60 H HA 0.056 4.606 4.556 -0.009 0.000 0.268 60 H C -0.101 175.305 175.328 0.129 0.000 0.996 60 H CA 0.394 56.408 56.048 -0.058 0.000 1.157 60 H CB 0.114 30.083 29.762 0.346 0.000 1.355 60 H HN 0.284 nan 8.280 nan 0.000 0.597 61 F N -1.016 119.009 119.950 0.124 0.000 2.831 61 F HA 0.499 5.020 4.527 -0.009 0.000 0.318 61 F C -1.570 174.243 175.800 0.022 0.000 1.174 61 F CA -1.839 56.220 58.000 0.098 0.000 0.918 61 F CB 1.423 40.406 39.000 -0.029 0.000 1.364 61 F HN -0.253 nan 8.300 nan 0.000 0.475 62 I N 1.566 122.342 120.570 0.345 0.000 2.500 62 I HA 0.362 4.526 4.170 -0.010 0.000 0.286 62 I C -1.263 174.983 176.117 0.216 0.000 1.063 62 I CA -0.408 61.026 61.300 0.224 0.000 1.062 62 I CB 1.320 39.397 38.000 0.129 0.000 1.223 62 I HN 0.554 nan 8.210 nan 0.000 0.435 63 D N 8.481 129.005 120.400 0.208 0.000 2.545 63 D HA 0.190 4.824 4.640 -0.010 0.000 0.227 63 D C 0.441 176.772 176.300 0.051 0.000 1.150 63 D CA 0.135 54.188 54.000 0.087 0.000 1.046 63 D CB 0.938 41.771 40.800 0.056 0.000 1.098 63 D HN 0.584 nan 8.370 nan 0.000 0.502 64 A N 2.647 125.495 122.820 0.046 0.000 2.522 64 A HA -0.014 4.300 4.320 -0.010 0.000 0.256 64 A C 0.792 178.390 177.584 0.023 0.000 1.086 64 A CA 0.016 52.073 52.037 0.033 0.000 0.763 64 A CB 0.332 19.351 19.000 0.030 0.000 1.024 64 A HN 0.193 nan 8.150 nan 0.000 0.502 65 E N 2.919 123.130 120.200 0.018 0.000 2.122 65 E HA 0.129 4.473 4.350 -0.010 0.000 0.288 65 E C -0.484 176.126 176.600 0.017 0.000 1.260 65 E CA -0.108 56.302 56.400 0.017 0.000 1.344 65 E CB 0.001 29.706 29.700 0.008 0.000 1.337 65 E HN 0.806 nan 8.360 nan 0.000 0.484 66 D N -0.191 120.220 120.400 0.019 0.000 2.607 66 D HA 0.109 4.744 4.640 -0.010 0.000 0.253 66 D C 0.048 176.354 176.300 0.010 0.000 1.171 66 D CA -0.850 53.155 54.000 0.009 0.000 1.084 66 D CB 0.459 41.259 40.800 -0.001 0.000 1.203 66 D HN 0.035 nan 8.370 nan 0.000 0.629 67 N N 0.016 118.710 118.700 -0.010 0.000 2.791 67 N HA 0.207 4.941 4.740 -0.010 0.000 0.265 67 N C -2.748 172.720 175.510 -0.069 0.000 1.580 67 N CA -1.329 51.708 53.050 -0.022 0.000 0.809 67 N CB 1.113 39.594 38.487 -0.010 0.000 1.178 67 N HN 0.134 nan 8.380 nan 0.000 0.499 68 P HA 0.174 nan 4.420 nan 0.000 0.272 68 P C -2.296 174.874 177.300 -0.218 0.000 1.223 68 P CA -0.760 62.233 63.100 -0.180 0.000 0.784 68 P CB 1.259 32.816 31.700 -0.239 0.000 0.923 69 P HA 0.028 nan 4.420 nan 0.000 0.261 69 P C 0.933 178.179 177.300 -0.090 0.000 1.268 69 P CA 0.401 63.420 63.100 -0.135 0.000 0.833 69 P CB -0.062 31.553 31.700 -0.141 0.000 1.231 70 T N -0.819 113.692 114.554 -0.072 0.000 2.737 70 T HA -0.051 4.293 4.350 -0.010 0.000 0.265 70 T C 1.026 175.705 174.700 -0.036 0.000 1.038 70 T CA 1.169 63.242 62.100 -0.044 0.000 1.144 70 T CB -0.325 68.525 68.868 -0.031 0.000 0.866 70 T HN 0.131 nan 8.240 nan 0.000 0.434 71 N N 0.052 118.728 118.700 -0.039 0.000 2.500 71 N HA 0.297 5.031 4.740 -0.010 0.000 0.291 71 N C -2.058 173.434 175.510 -0.031 0.000 1.092 71 N CA -0.457 52.577 53.050 -0.027 0.000 0.890 71 N CB 1.435 39.913 38.487 -0.016 0.000 1.466 71 N HN 0.113 nan 8.380 nan 0.000 0.507 72 c N 4.082 122.665 118.600 -0.028 0.000 2.298 72 c HA 0.677 5.241 4.570 -0.010 0.000 0.323 72 c C -0.408 173.676 174.090 -0.010 0.000 1.284 72 c CA -0.777 55.536 56.329 -0.026 0.000 1.577 72 c CB -0.334 42.154 42.510 -0.037 0.000 2.249 72 c HN 0.808 nan 8.230 nan 0.000 0.497 73 N N 1.769 120.467 118.700 -0.002 0.000 2.598 73 N HA 0.536 5.270 4.740 -0.010 0.000 0.263 73 N C -2.069 173.451 175.510 0.017 0.000 1.254 73 N CA -0.430 52.626 53.050 0.009 0.000 0.863 73 N CB 1.497 39.990 38.487 0.010 0.000 1.586 73 N HN 0.281 nan 8.380 nan 0.000 0.491 74 V N 0.420 120.350 119.914 0.028 0.000 2.555 74 V HA 0.487 4.601 4.120 -0.010 0.000 0.302 74 V C -0.756 175.367 176.094 0.049 0.000 1.038 74 V CA -0.478 61.847 62.300 0.041 0.000 0.887 74 V CB 1.674 33.528 31.823 0.052 0.000 0.991 74 V HN 0.810 nan 8.190 nan 0.000 0.434 75 D N 1.957 122.390 120.400 0.055 0.000 2.602 75 D HA 0.174 4.808 4.640 -0.010 0.000 0.245 75 D C 0.160 176.511 176.300 0.085 0.000 1.325 75 D CA -0.444 53.594 54.000 0.064 0.000 0.952 75 D CB 1.661 42.480 40.800 0.033 0.000 1.317 75 D HN 0.479 nan 8.370 nan 0.000 0.577 76 Y N 4.323 124.619 120.300 -0.007 0.000 2.040 76 Y HA -0.294 4.250 4.550 -0.010 0.000 0.275 76 Y C 2.122 178.017 175.900 -0.008 0.000 1.171 76 Y CA 2.929 61.022 58.100 -0.011 0.000 1.123 76 Y CB 0.086 38.534 38.460 -0.020 0.000 0.963 76 Y HN 0.641 nan 8.280 nan 0.000 0.493 77 E N -0.313 119.797 120.200 -0.150 0.000 2.152 77 E HA -0.196 4.148 4.350 -0.010 0.000 0.192 77 E C 2.454 178.955 176.600 -0.165 0.000 0.983 77 E CA 1.169 57.427 56.400 -0.237 0.000 0.818 77 E CB -0.478 29.172 29.700 -0.083 0.000 0.758 77 E HN 0.485 nan 8.360 nan 0.000 0.467 78 R N 0.354 120.801 120.500 -0.088 0.000 2.073 78 R HA -0.104 4.231 4.340 -0.010 0.000 0.229 78 R C 0.935 177.197 176.300 -0.063 0.000 1.120 78 R CA 1.842 57.908 56.100 -0.057 0.000 0.967 78 R CB 0.104 30.391 30.300 -0.022 0.000 0.862 78 R HN 0.238 nan 8.270 nan 0.000 0.436 79 D N -0.529 119.832 120.400 -0.065 0.000 2.355 79 D HA -0.047 4.587 4.640 -0.010 0.000 0.206 79 D C 1.710 177.975 176.300 -0.059 0.000 1.010 79 D CA 0.242 54.218 54.000 -0.039 0.000 0.875 79 D CB -0.300 40.505 40.800 0.008 0.000 0.966 79 D HN 0.218 nan 8.370 nan 0.000 0.512 80 c N 0.809 119.313 118.600 -0.161 0.000 2.436 80 c HA 0.251 4.816 4.570 -0.010 0.000 0.277 80 c C 1.447 175.472 174.090 -0.108 0.000 1.241 80 c CA 1.690 57.922 56.329 -0.162 0.000 1.721 80 c CB -1.044 41.223 42.510 -0.406 0.000 2.043 80 c HN 0.544 nan 8.230 nan 0.000 0.472 81 G N -0.877 107.846 108.800 -0.128 0.000 2.712 81 G HA2 -0.140 3.814 3.960 -0.010 0.000 0.683 81 G HA3 -0.140 3.814 3.960 -0.010 0.000 0.683 81 G C 0.469 175.329 174.900 -0.068 0.000 1.320 81 G CA 0.049 45.104 45.100 -0.075 0.000 0.847 81 G HN 0.631 nan 8.290 nan 0.000 0.553 82 S N -0.246 115.430 115.700 -0.039 0.000 2.399 82 S HA -0.042 4.422 4.470 -0.010 0.000 0.231 82 S C 2.351 176.946 174.600 -0.009 0.000 1.022 82 S CA 1.972 60.157 58.200 -0.025 0.000 0.983 82 S CB -0.185 63.006 63.200 -0.014 0.000 0.803 82 S HN 1.893 nan 8.310 nan 0.000 0.480 83 S N 0.647 116.346 115.700 -0.002 0.000 2.614 83 S HA 0.548 5.012 4.470 -0.010 0.000 0.230 83 S C 0.849 175.454 174.600 0.009 0.000 0.952 83 S CA -0.063 58.151 58.200 0.022 0.000 0.949 83 S CB -0.275 62.948 63.200 0.038 0.000 0.786 83 S HN 0.809 nan 8.310 nan 0.000 0.478 84 G N 0.383 109.170 108.800 -0.022 0.000 2.781 84 G HA2 -0.015 3.939 3.960 -0.010 0.000 0.683 84 G HA3 -0.015 3.939 3.960 -0.010 0.000 0.683 84 G C -0.262 174.572 174.900 -0.110 0.000 1.390 84 G CA -0.625 44.450 45.100 -0.042 0.000 0.850 84 G HN 1.711 nan 8.290 nan 0.000 0.557 85 c N -1.994 116.532 118.600 -0.123 0.000 3.336 85 c HA 0.889 5.453 4.570 -0.010 0.000 0.339 85 c C 2.041 176.002 174.090 -0.215 0.000 1.468 85 c CA 0.636 56.852 56.329 -0.188 0.000 1.287 85 c CB 1.054 43.524 42.510 -0.067 0.000 1.682 85 c HN 2.420 nan 8.230 nan 0.000 0.451 86 S N 0.828 116.388 115.700 -0.233 0.000 2.387 86 S HA -0.170 4.294 4.470 -0.010 0.000 0.230 86 S C 1.506 176.050 174.600 -0.093 0.000 1.035 86 S CA 1.952 60.001 58.200 -0.251 0.000 1.014 86 S CB -0.855 62.284 63.200 -0.101 0.000 0.836 86 S HN 0.746 nan 8.310 nan 0.000 0.466 87 I N 2.711 123.283 120.570 0.003 0.000 2.179 87 I HA -0.180 3.984 4.170 -0.010 0.000 0.242 87 I C 3.068 179.184 176.117 -0.002 0.000 1.088 87 I CA 1.557 62.859 61.300 0.004 0.000 1.357 87 I CB -0.697 37.330 38.000 0.045 0.000 1.051 87 I HN 0.546 nan 8.210 nan 0.000 0.409 88 S N 1.291 117.047 115.700 0.093 0.000 2.402 88 S HA -0.082 4.382 4.470 -0.010 0.000 0.229 88 S C 2.175 176.777 174.600 0.003 0.000 1.021 88 S CA 0.792 59.040 58.200 0.079 0.000 0.974 88 S CB -0.428 62.853 63.200 0.135 0.000 0.800 88 S HN 0.394 nan 8.310 nan 0.000 0.484 89 A N 1.975 124.776 122.820 -0.033 0.000 1.969 89 A HA 0.135 4.449 4.320 -0.010 0.000 0.218 89 A C 2.175 179.887 177.584 0.213 0.000 1.169 89 A CA 1.152 53.199 52.037 0.017 0.000 0.635 89 A CB -0.592 18.318 19.000 -0.150 0.000 0.810 89 A HN 0.515 nan 8.150 nan 0.000 0.445 90 I N 0.011 120.679 120.570 0.165 0.000 2.252 90 I HA -0.216 3.948 4.170 -0.010 0.000 0.245 90 I C 2.896 179.153 176.117 0.234 0.000 1.102 90 I CA 1.411 62.854 61.300 0.239 0.000 1.385 90 I CB -1.565 36.488 38.000 0.088 0.000 1.064 90 I HN 0.363 nan 8.210 nan 0.000 0.414 91 A N 0.964 123.849 122.820 0.109 0.000 1.873 91 A HA -0.249 4.065 4.320 -0.010 0.000 0.215 91 A C 2.178 179.809 177.584 0.078 0.000 1.186 91 A CA 2.048 54.140 52.037 0.092 0.000 0.616 91 A CB -0.854 18.151 19.000 0.008 0.000 0.823 91 A HN 0.451 nan 8.150 nan 0.000 0.442 92 N N -0.777 117.914 118.700 -0.015 0.000 2.025 92 N HA -0.195 4.539 4.740 -0.010 0.000 0.194 92 N C 1.428 176.873 175.510 -0.108 0.000 1.044 92 N CA 2.197 55.150 53.050 -0.163 0.000 0.851 92 N CB -0.568 37.656 38.487 -0.438 0.000 1.036 92 N HN 0.516 nan 8.380 nan 0.000 0.422 93 Y N -0.020 120.413 120.300 0.223 0.000 2.516 93 Y HA 0.103 4.647 4.550 -0.010 0.000 0.291 93 Y C 2.465 178.541 175.900 0.294 0.000 1.131 93 Y CA 0.888 59.151 58.100 0.272 0.000 1.281 93 Y CB -0.628 38.032 38.460 0.332 0.000 1.013 93 Y HN 0.063 nan 8.280 nan 0.000 0.554 94 T N -0.087 114.728 114.554 0.435 0.000 2.857 94 T HA -0.216 4.128 4.350 -0.010 0.000 0.266 94 T C 1.901 176.749 174.700 0.247 0.000 1.048 94 T CA 1.644 63.993 62.100 0.414 0.000 1.139 94 T CB -0.163 68.993 68.868 0.481 0.000 0.874 94 T HN 0.469 nan 8.240 nan 0.000 0.455 95 Q N 1.284 121.201 119.800 0.196 0.000 2.123 95 Q HA 0.016 4.350 4.340 -0.010 0.000 0.199 95 Q C 2.120 178.216 176.000 0.161 0.000 0.966 95 Q CA 1.451 57.334 55.803 0.132 0.000 0.845 95 Q CB -0.228 28.563 28.738 0.088 0.000 0.907 95 Q HN 0.341 nan 8.270 nan 0.000 0.439 96 R N 0.278 120.907 120.500 0.215 0.000 2.115 96 R HA -0.014 4.320 4.340 -0.010 0.000 0.226 96 R C 2.292 178.798 176.300 0.343 0.000 1.100 96 R CA 1.216 57.476 56.100 0.267 0.000 0.980 96 R CB -0.296 30.183 30.300 0.299 0.000 0.875 96 R HN 0.332 nan 8.270 nan 0.000 0.445 97 V N -0.541 119.560 119.914 0.311 0.000 2.490 97 V HA -0.150 3.964 4.120 -0.010 0.000 0.250 97 V C 1.728 177.828 176.094 0.010 0.000 1.061 97 V CA 1.903 64.339 62.300 0.228 0.000 1.064 97 V CB -0.540 31.451 31.823 0.280 0.000 0.670 97 V HN 0.282 nan 8.190 nan 0.000 0.461 98 S N -1.024 114.737 115.700 0.101 0.000 2.575 98 S HA 0.172 4.636 4.470 -0.010 0.000 0.237 98 S C 0.335 174.973 174.600 0.063 0.000 0.975 98 S CA -0.293 57.932 58.200 0.042 0.000 0.960 98 S CB -0.373 62.851 63.200 0.040 0.000 0.822 98 S HN 0.570 nan 8.310 nan 0.000 0.472 99 D N 2.669 123.164 120.400 0.158 0.000 2.316 99 D HA 0.231 4.865 4.640 -0.010 0.000 0.245 99 D C 1.254 177.713 176.300 0.264 0.000 1.171 99 D CA 0.038 54.153 54.000 0.191 0.000 0.856 99 D CB 1.715 42.633 40.800 0.197 0.000 1.090 99 D HN 0.273 nan 8.370 nan 0.000 0.476 100 S N 2.035 117.833 115.700 0.164 0.000 2.419 100 S HA -0.144 4.320 4.470 -0.010 0.000 0.233 100 S C 1.869 176.551 174.600 0.138 0.000 1.016 100 S CA 0.541 58.839 58.200 0.164 0.000 0.974 100 S CB 0.025 63.282 63.200 0.096 0.000 0.786 100 S HN 0.319 nan 8.310 nan 0.000 0.492 101 S N 0.689 116.451 115.700 0.104 0.000 2.481 101 S HA 0.304 4.768 4.470 -0.010 0.000 0.231 101 S C 0.675 175.297 174.600 0.037 0.000 0.996 101 S CA 0.057 58.294 58.200 0.062 0.000 0.942 101 S CB -0.476 62.755 63.200 0.051 0.000 0.768 101 S HN 0.429 nan 8.310 nan 0.000 0.520 102 L N 1.483 122.732 121.223 0.043 0.000 2.456 102 L HA 0.312 4.646 4.340 -0.010 0.000 0.257 102 L C 0.859 177.584 176.870 -0.240 0.000 1.162 102 L CA -0.715 54.079 54.840 -0.077 0.000 0.808 102 L CB 0.760 42.782 42.059 -0.061 0.000 1.136 102 L HN 0.180 nan 8.230 nan 0.000 0.466 103 S N -0.872 114.671 115.700 -0.263 0.000 2.645 103 S HA 0.125 4.589 4.470 -0.010 0.000 0.266 103 S C 1.104 175.449 174.600 -0.425 0.000 1.258 103 S CA -0.178 57.872 58.200 -0.249 0.000 0.990 103 S CB 1.449 64.570 63.200 -0.132 0.000 0.967 103 S HN 0.721 nan 8.310 nan 0.000 0.556 104 S N 0.657 116.232 115.700 -0.209 0.000 2.348 104 S HA -0.221 4.243 4.470 -0.010 0.000 0.221 104 S C 1.668 176.192 174.600 -0.127 0.000 1.033 104 S CA 1.199 59.331 58.200 -0.114 0.000 1.010 104 S CB -1.101 62.073 63.200 -0.043 0.000 0.891 104 S HN 0.936 nan 8.310 nan 0.000 0.442 105 E N 1.693 121.820 120.200 -0.123 0.000 2.478 105 E HA -0.078 4.266 4.350 -0.010 0.000 0.198 105 E C 1.295 177.824 176.600 -0.118 0.000 1.046 105 E CA 0.820 57.146 56.400 -0.122 0.000 0.870 105 E CB -0.677 28.954 29.700 -0.115 0.000 0.818 105 E HN 0.748 nan 8.360 nan 0.000 0.527 106 N N 0.017 118.635 118.700 -0.138 0.000 2.250 106 N HA -0.082 4.652 4.740 -0.010 0.000 0.181 106 N C 1.651 177.171 175.510 0.017 0.000 1.017 106 N CA 0.607 53.620 53.050 -0.063 0.000 0.866 106 N CB -0.003 38.422 38.487 -0.103 0.000 0.985 106 N HN 0.186 nan 8.380 nan 0.000 0.429 107 H N 0.815 119.884 119.070 -0.002 0.000 2.321 107 H HA 0.045 4.595 4.556 -0.010 0.000 0.300 107 H C 2.100 177.359 175.328 -0.114 0.000 1.087 107 H CA 1.305 57.341 56.048 -0.021 0.000 1.319 107 H CB -0.636 29.101 29.762 -0.042 0.000 1.379 107 H HN 0.238 nan 8.280 nan 0.000 0.501 108 A N 0.976 123.760 122.820 -0.060 0.000 1.908 108 A HA -0.217 4.097 4.320 -0.010 0.000 0.218 108 A C 2.394 179.776 177.584 -0.337 0.000 1.181 108 A CA 1.861 53.767 52.037 -0.218 0.000 0.627 108 A CB -0.461 18.389 19.000 -0.250 0.000 0.818 108 A HN 0.565 nan 8.150 nan 0.000 0.445 109 E N -0.046 119.967 120.200 -0.312 0.000 2.051 109 E HA -0.136 4.208 4.350 -0.010 0.000 0.192 109 E C 2.160 178.586 176.600 -0.290 0.000 0.991 109 E CA 1.103 57.225 56.400 -0.464 0.000 0.799 109 E CB -0.295 29.276 29.700 -0.214 0.000 0.748 109 E HN 0.509 nan 8.360 nan 0.000 0.449 110 A N 1.748 124.578 122.820 0.017 0.000 1.908 110 A HA -0.179 4.135 4.320 -0.010 0.000 0.218 110 A C 2.280 179.898 177.584 0.058 0.000 1.181 110 A CA 1.207 53.344 52.037 0.167 0.000 0.627 110 A CB -0.743 18.495 19.000 0.398 0.000 0.818 110 A HN 0.436 nan 8.150 nan 0.000 0.445 111 L N -0.942 120.262 121.223 -0.032 0.000 2.027 111 L HA -0.166 4.168 4.340 -0.010 0.000 0.206 111 L C 2.834 179.623 176.870 -0.136 0.000 1.074 111 L CA 1.542 56.346 54.840 -0.059 0.000 0.745 111 L CB -0.438 41.517 42.059 -0.173 0.000 0.898 111 L HN 0.425 nan 8.230 nan 0.000 0.433 112 R N -1.091 119.225 120.500 -0.307 0.000 2.105 112 R HA -0.207 4.127 4.340 -0.010 0.000 0.239 112 R C 2.160 178.272 176.300 -0.312 0.000 1.135 112 R CA 1.474 57.340 56.100 -0.390 0.000 0.967 112 R CB -0.349 29.497 30.300 -0.757 0.000 0.861 112 R HN 0.247 nan 8.270 nan 0.000 0.442 113 F N 0.850 120.590 119.950 -0.351 0.000 2.146 113 F HA -0.096 4.425 4.527 -0.010 0.000 0.298 113 F C 2.214 177.736 175.800 -0.462 0.000 1.096 113 F CA 0.993 58.637 58.000 -0.594 0.000 1.275 113 F CB -0.533 37.961 39.000 -0.844 0.000 1.008 113 F HN -0.067 nan 8.300 nan 0.000 0.480 114 L N -1.081 120.180 121.223 0.063 0.000 2.046 114 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 114 L C 2.387 179.312 176.870 0.091 0.000 1.077 114 L CA 0.717 55.666 54.840 0.182 0.000 0.747 114 L CB -0.842 41.398 42.059 0.302 0.000 0.896 114 L HN -0.079 nan 8.230 nan 0.000 0.432 115 V N -0.590 119.339 119.914 0.024 0.000 2.332 115 V HA -0.356 3.759 4.120 -0.010 0.000 0.248 115 V C 2.406 178.510 176.094 0.017 0.000 1.055 115 V CA 2.225 64.528 62.300 0.004 0.000 1.038 115 V CB -0.655 31.139 31.823 -0.048 0.000 0.651 115 V HN 0.509 nan 8.190 nan 0.000 0.450 116 H N -0.837 118.141 119.070 -0.153 0.000 2.307 116 H HA -0.084 4.466 4.556 -0.010 0.000 0.303 116 H C 1.978 177.323 175.328 0.028 0.000 1.073 116 H CA 1.907 57.842 56.048 -0.189 0.000 1.338 116 H CB -0.148 29.326 29.762 -0.480 0.000 1.389 116 H HN 0.327 nan 8.280 nan 0.000 0.503 117 F N 0.222 120.271 119.950 0.165 0.000 2.234 117 F HA -0.064 4.457 4.527 -0.010 0.000 0.299 117 F C 2.357 178.187 175.800 0.049 0.000 1.087 117 F CA 0.687 58.747 58.000 0.100 0.000 1.340 117 F CB -0.744 38.324 39.000 0.113 0.000 1.031 117 F HN 0.237 nan 8.300 nan 0.000 0.500 118 I N -0.438 120.232 120.570 0.165 0.000 2.493 118 I HA -0.183 3.982 4.170 -0.010 0.000 0.254 118 I C 2.605 178.665 176.117 -0.094 0.000 1.160 118 I CA 1.279 62.551 61.300 -0.047 0.000 1.445 118 I CB -0.898 36.984 38.000 -0.197 0.000 1.086 118 I HN 0.168 nan 8.210 nan 0.000 0.433 119 G N 0.141 108.942 108.800 0.002 0.000 2.404 119 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.213 119 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.213 119 G C 1.271 176.259 174.900 0.147 0.000 1.189 119 G CA 0.453 45.564 45.100 0.019 0.000 0.796 119 G HN 0.204 nan 8.290 nan 0.000 0.532 120 D N 0.554 121.036 120.400 0.137 0.000 2.158 120 D HA -0.096 4.539 4.640 -0.010 0.000 0.197 120 D C 2.559 178.783 176.300 -0.126 0.000 0.995 120 D CA 0.756 54.695 54.000 -0.101 0.000 0.846 120 D CB -0.224 40.619 40.800 0.072 0.000 0.941 120 D HN 0.259 nan 8.370 nan 0.000 0.456 121 M N -0.045 119.584 119.600 0.049 0.000 2.346 121 M HA -0.124 4.350 4.480 -0.010 0.000 0.263 121 M C 1.931 178.249 176.300 0.030 0.000 1.064 121 M CA 1.437 56.783 55.300 0.077 0.000 1.083 121 M CB -0.301 32.390 32.600 0.152 0.000 1.399 121 M HN 0.091 nan 8.290 nan 0.000 0.435 122 T N -2.812 111.760 114.554 0.030 0.000 3.088 122 T HA -0.014 4.330 4.350 -0.010 0.000 0.259 122 T C 0.977 175.728 174.700 0.085 0.000 1.122 122 T CA 0.093 62.233 62.100 0.067 0.000 1.095 122 T CB 0.021 68.922 68.868 0.056 0.000 0.930 122 T HN 0.179 nan 8.240 nan 0.000 0.508 123 Q N 2.143 121.804 119.800 -0.231 0.000 2.323 123 Q HA 0.215 4.549 4.340 -0.010 0.000 0.257 123 Q C -1.943 173.865 176.000 -0.321 0.000 1.022 123 Q CA -2.265 53.128 55.803 -0.685 0.000 0.919 123 Q CB 1.716 29.555 28.738 -1.499 0.000 1.220 123 Q HN 0.166 nan 8.270 nan 0.000 0.427 124 P HA -0.176 nan 4.420 nan 0.000 0.217 124 P C 0.909 178.051 177.300 -0.264 0.000 1.151 124 P CA 1.279 64.205 63.100 -0.291 0.000 0.849 124 P CB 0.178 31.607 31.700 -0.452 0.000 0.787 125 L N -2.006 119.000 121.223 -0.361 0.000 2.551 125 L HA -0.105 4.229 4.340 -0.010 0.000 0.228 125 L C 2.052 178.881 176.870 -0.068 0.000 1.153 125 L CA 0.788 55.484 54.840 -0.240 0.000 0.851 125 L CB -0.810 41.042 42.059 -0.345 0.000 0.959 125 L HN 0.208 nan 8.230 nan 0.000 0.451 126 H N -0.483 118.523 119.070 -0.108 0.000 2.539 126 H HA 0.060 4.610 4.556 -0.010 0.000 0.267 126 H C 0.085 175.462 175.328 0.082 0.000 0.982 126 H CA 0.443 56.524 56.048 0.055 0.000 1.146 126 H CB 0.563 30.355 29.762 0.050 0.000 1.382 126 H HN 0.392 nan 8.280 nan 0.000 0.577 127 D N 0.776 121.227 120.400 0.086 0.000 2.819 127 D HA 0.087 4.721 4.640 -0.010 0.000 0.326 127 D C -0.361 175.952 176.300 0.022 0.000 1.408 127 D CA 0.089 54.132 54.000 0.072 0.000 0.811 127 D CB 1.100 41.932 40.800 0.053 0.000 1.148 127 D HN 0.255 nan 8.370 nan 0.000 0.457 128 E N 0.210 120.410 120.200 -0.000 0.000 2.321 128 E HA 0.493 4.837 4.350 -0.010 0.000 0.281 128 E C -0.398 176.186 176.600 -0.026 0.000 0.910 128 E CA -0.670 55.723 56.400 -0.012 0.000 0.770 128 E CB 1.538 31.216 29.700 -0.038 0.000 1.225 128 E HN -0.095 nan 8.360 nan 0.000 0.417 129 A N 4.093 126.913 122.820 -0.001 0.000 1.930 129 A HA -0.007 4.307 4.320 -0.010 0.000 0.215 129 A C 0.566 178.135 177.584 -0.025 0.000 1.176 129 A CA 0.549 52.568 52.037 -0.030 0.000 0.632 129 A CB -0.672 18.323 19.000 -0.008 0.000 0.819 129 A HN 0.681 nan 8.150 nan 0.000 0.445 130 Y N 0.692 120.945 120.300 -0.079 0.000 2.996 130 Y HA 0.036 4.580 4.550 -0.010 0.000 0.347 130 Y C 1.143 176.996 175.900 -0.078 0.000 1.276 130 Y CA 0.211 58.270 58.100 -0.070 0.000 1.601 130 Y CB -0.064 38.360 38.460 -0.059 0.000 1.193 130 Y HN 0.857 nan 8.280 nan 0.000 0.582 131 A N 3.259 125.682 122.820 -0.661 0.000 2.748 131 A HA -0.159 4.155 4.320 -0.010 0.000 0.297 131 A C 0.590 178.028 177.584 -0.243 0.000 1.508 131 A CA 0.698 52.455 52.037 -0.466 0.000 0.799 131 A CB -2.480 16.259 19.000 -0.434 0.000 1.011 131 A HN 1.782 nan 8.150 nan 0.000 0.500 132 V N -3.267 116.510 119.914 -0.230 0.000 6.125 132 V HA -0.075 4.039 4.120 -0.010 0.000 0.281 132 V C 2.076 178.015 176.094 -0.258 0.000 0.591 132 V CA 1.692 63.845 62.300 -0.245 0.000 0.617 132 V CB -2.385 29.299 31.823 -0.232 0.000 0.336 132 V HN 2.640 nan 8.190 nan 0.000 0.650 133 G N 0.224 108.902 108.800 -0.204 0.000 2.283 133 G HA2 0.094 4.048 3.960 -0.010 0.000 0.280 133 G HA3 0.094 4.048 3.960 -0.010 0.000 0.280 133 G C 1.797 176.718 174.900 0.035 0.000 1.029 133 G CA 1.013 46.034 45.100 -0.132 0.000 0.840 133 G HN 2.722 nan 8.290 nan 0.000 0.505 134 G N -1.028 107.779 108.800 0.011 0.000 2.179 134 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.260 134 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.260 134 G C 1.134 176.071 174.900 0.061 0.000 0.977 134 G CA 0.996 46.136 45.100 0.067 0.000 0.641 134 G HN 0.748 nan 8.290 nan 0.000 0.533 135 N N 0.383 119.072 118.700 -0.019 0.000 2.289 135 N HA -0.043 4.691 4.740 -0.010 0.000 0.184 135 N C 1.893 177.385 175.510 -0.030 0.000 1.016 135 N CA 1.303 54.329 53.050 -0.040 0.000 0.872 135 N CB -0.199 38.187 38.487 -0.168 0.000 0.973 135 N HN 0.543 nan 8.380 nan 0.000 0.433 136 K N 0.546 120.909 120.400 -0.062 0.000 2.487 136 K HA 0.176 4.491 4.320 -0.010 0.000 0.192 136 K C 0.233 176.819 176.600 -0.024 0.000 1.027 136 K CA 0.099 56.350 56.287 -0.061 0.000 1.054 136 K CB 0.379 32.812 32.500 -0.113 0.000 0.824 136 K HN 0.141 nan 8.250 nan 0.000 0.510 137 I N 4.195 124.773 120.570 0.015 0.000 2.256 137 I HA -0.014 4.150 4.170 -0.010 0.000 0.294 137 I C -0.206 175.950 176.117 0.064 0.000 1.127 137 I CA -0.677 60.652 61.300 0.049 0.000 1.247 137 I CB -0.052 38.000 38.000 0.087 0.000 1.460 137 I HN 0.143 nan 8.210 nan 0.000 0.511 138 N N 7.908 126.641 118.700 0.056 0.000 2.497 138 N HA 0.322 5.056 4.740 -0.010 0.000 0.271 138 N C -0.492 175.074 175.510 0.092 0.000 1.142 138 N CA -0.307 52.790 53.050 0.077 0.000 0.965 138 N CB 1.959 40.483 38.487 0.062 0.000 1.077 138 N HN 0.348 nan 8.380 nan 0.000 0.462 139 V N -1.350 118.635 119.914 0.118 0.000 3.182 139 V HA 0.691 4.805 4.120 -0.010 0.000 0.308 139 V C -0.352 175.826 176.094 0.139 0.000 1.240 139 V CA -0.915 61.453 62.300 0.113 0.000 1.063 139 V CB 1.605 33.478 31.823 0.083 0.000 1.076 139 V HN 0.622 nan 8.190 nan 0.000 0.446 140 T N 2.648 117.268 114.554 0.110 0.000 2.770 140 T HA 0.669 5.013 4.350 -0.010 0.000 0.283 140 T C -1.242 173.547 174.700 0.149 0.000 0.988 140 T CA 0.176 62.305 62.100 0.049 0.000 0.957 140 T CB 0.773 69.623 68.868 -0.031 0.000 0.930 140 T HN 0.801 nan 8.240 nan 0.000 0.443 141 F N 3.699 123.645 119.950 -0.007 0.000 2.499 141 F HA 0.447 4.967 4.527 -0.012 0.000 0.333 141 F C 0.330 176.145 175.800 0.026 0.000 1.138 141 F CA -0.986 57.038 58.000 0.040 0.000 0.945 141 F CB 1.088 40.125 39.000 0.062 0.000 1.181 141 F HN 0.612 nan 8.300 nan 0.000 0.435 142 D N 4.418 124.437 120.400 -0.636 0.000 2.837 142 D HA -0.178 4.456 4.640 -0.010 0.000 0.230 142 D C 1.100 177.229 176.300 -0.285 0.000 1.152 142 D CA 2.056 55.695 54.000 -0.602 0.000 0.736 142 D CB -1.099 39.106 40.800 -0.993 0.000 1.084 142 D HN 1.422 nan 8.370 nan 0.000 0.429 143 G N -2.258 106.383 108.800 -0.265 0.000 2.217 143 G HA2 -0.340 3.614 3.960 -0.010 0.000 0.246 143 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.246 143 G C 0.195 174.773 174.900 -0.536 0.000 0.990 143 G CA 0.350 45.219 45.100 -0.385 0.000 0.627 143 G HN 0.465 nan 8.290 nan 0.000 0.522 144 Y N 0.876 121.002 120.300 -0.291 0.000 2.403 144 Y HA 0.663 5.207 4.550 -0.010 0.000 0.323 144 Y C 0.849 176.550 175.900 -0.331 0.000 1.226 144 Y CA -0.875 57.054 58.100 -0.285 0.000 1.235 144 Y CB 0.926 39.249 38.460 -0.228 0.000 1.248 144 Y HN 0.137 nan 8.280 nan 0.000 0.489 145 H N 2.767 121.913 119.070 0.126 0.000 2.787 145 H HA 0.231 4.784 4.556 -0.005 0.000 0.275 145 H C -0.908 174.467 175.328 0.079 0.000 1.183 145 H CA -0.322 55.775 56.048 0.082 0.000 1.290 145 H CB 0.105 29.896 29.762 0.049 0.000 1.438 145 H HN 0.718 nan 8.280 nan 0.000 0.487 146 D N 1.318 121.815 120.400 0.161 0.000 2.627 146 D HA 0.140 4.774 4.640 -0.010 0.000 0.259 146 D C 0.463 176.857 176.300 0.157 0.000 1.164 146 D CA -0.649 53.435 54.000 0.141 0.000 1.087 146 D CB 1.059 41.935 40.800 0.126 0.000 1.217 146 D HN 0.544 nan 8.370 nan 0.000 0.630 147 N N -1.050 117.751 118.700 0.168 0.000 2.312 147 N HA 0.225 4.959 4.740 -0.010 0.000 0.296 147 N C 0.516 176.133 175.510 0.178 0.000 1.193 147 N CA -0.755 52.383 53.050 0.148 0.000 0.773 147 N CB 1.534 40.094 38.487 0.121 0.000 1.435 147 N HN 0.234 nan 8.380 nan 0.000 0.484 148 L N 0.106 121.425 121.223 0.161 0.000 2.043 148 L HA -0.260 4.074 4.340 -0.010 0.000 0.212 148 L C 1.968 178.989 176.870 0.252 0.000 1.075 148 L CA 2.102 57.063 54.840 0.202 0.000 0.752 148 L CB -0.562 41.589 42.059 0.153 0.000 0.891 148 L HN 0.827 nan 8.230 nan 0.000 0.432 149 H N -0.407 118.735 119.070 0.120 0.000 2.319 149 H HA -0.180 4.369 4.556 -0.011 0.000 0.299 149 H C 2.473 177.891 175.328 0.149 0.000 1.092 149 H CA 2.228 58.333 56.048 0.096 0.000 1.302 149 H CB 0.127 29.890 29.762 0.001 0.000 1.373 149 H HN 0.461 nan 8.280 nan 0.000 0.497 150 S N -0.505 115.378 115.700 0.304 0.000 2.423 150 S HA -0.133 4.332 4.470 -0.010 0.000 0.231 150 S C 1.676 176.398 174.600 0.203 0.000 1.014 150 S CA 1.218 59.566 58.200 0.247 0.000 0.965 150 S CB 0.043 63.424 63.200 0.302 0.000 0.785 150 S HN 0.420 nan 8.310 nan 0.000 0.495 151 D N 0.716 121.252 120.400 0.226 0.000 2.117 151 D HA -0.013 4.621 4.640 -0.010 0.000 0.198 151 D C 1.320 177.629 176.300 0.015 0.000 0.982 151 D CA 0.906 54.955 54.000 0.080 0.000 0.828 151 D CB -0.313 40.470 40.800 -0.028 0.000 0.967 151 D HN 0.556 nan 8.370 nan 0.000 0.464 152 W N 1.353 122.633 121.300 -0.033 0.000 2.409 152 W HA -0.063 4.590 4.660 -0.011 0.000 0.299 152 W C 2.147 178.665 176.519 -0.001 0.000 1.203 152 W CA 0.560 57.885 57.345 -0.034 0.000 1.298 152 W CB -0.236 29.130 29.460 -0.158 0.000 1.127 152 W HN -0.100 nan 8.180 nan 0.000 0.528 153 D N -1.426 119.047 120.400 0.123 0.000 2.097 153 D HA -0.100 4.534 4.640 -0.010 0.000 0.197 153 D C 1.920 178.331 176.300 0.186 0.000 0.984 153 D CA 1.998 56.085 54.000 0.146 0.000 0.826 153 D CB -0.243 40.640 40.800 0.139 0.000 0.973 153 D HN 0.038 nan 8.370 nan 0.000 0.460 154 T N -1.516 113.027 114.554 -0.019 0.000 3.221 154 T HA 0.044 4.388 4.350 -0.010 0.000 0.250 154 T C 1.613 176.141 174.700 -0.286 0.000 0.988 154 T CA -0.170 61.796 62.100 -0.224 0.000 1.163 154 T CB -0.381 68.159 68.868 -0.546 0.000 1.098 154 T HN -0.026 nan 8.240 nan 0.000 0.422 155 Y N 1.883 122.167 120.300 -0.026 0.000 2.224 155 Y HA 0.082 4.629 4.550 -0.006 0.000 0.289 155 Y C 2.507 178.342 175.900 -0.108 0.000 1.146 155 Y CA 0.840 58.899 58.100 -0.068 0.000 1.182 155 Y CB -0.729 37.686 38.460 -0.074 0.000 0.983 155 Y HN 0.161 nan 8.280 nan 0.000 0.524 156 M N -0.803 118.729 119.600 -0.113 0.000 2.156 156 M HA -0.076 4.398 4.480 -0.010 0.000 0.264 156 M C -0.628 175.716 176.300 0.074 0.000 1.067 156 M CA 1.521 56.798 55.300 -0.037 0.000 1.131 156 M CB -1.440 31.049 32.600 -0.185 0.000 1.368 156 M HN 0.053 nan 8.290 nan 0.000 0.416 157 P HA -0.147 nan 4.420 nan 0.000 0.215 157 P C 1.170 178.386 177.300 -0.140 0.000 1.153 157 P CA 1.285 64.355 63.100 -0.051 0.000 0.853 157 P CB -0.106 31.659 31.700 0.108 0.000 0.788 158 Q N -0.782 118.994 119.800 -0.040 0.000 2.297 158 Q HA -0.155 4.179 4.340 -0.010 0.000 0.204 158 Q C 2.079 178.067 176.000 -0.019 0.000 0.962 158 Q CA 0.981 56.765 55.803 -0.031 0.000 0.879 158 Q CB -0.276 28.471 28.738 0.015 0.000 0.947 158 Q HN 0.089 nan 8.270 nan 0.000 0.462 159 K N 1.203 121.625 120.400 0.037 0.000 2.057 159 K HA -0.151 4.163 4.320 -0.010 0.000 0.206 159 K C 1.752 178.351 176.600 -0.003 0.000 1.050 159 K CA 0.771 57.065 56.287 0.011 0.000 0.935 159 K CB -0.339 32.183 32.500 0.037 0.000 0.715 159 K HN 0.130 nan 8.250 nan 0.000 0.439 160 L N 0.249 121.488 121.223 0.028 0.000 1.994 160 L HA -0.070 4.264 4.340 -0.010 0.000 0.208 160 L C 1.878 178.624 176.870 -0.207 0.000 1.071 160 L CA 1.630 56.439 54.840 -0.051 0.000 0.745 160 L CB -0.298 41.652 42.059 -0.182 0.000 0.892 160 L HN 0.201 nan 8.230 nan 0.000 0.431 161 I N -0.629 119.741 120.570 -0.333 0.000 2.585 161 I HA 0.176 4.340 4.170 -0.010 0.000 0.254 161 I C 1.878 177.906 176.117 -0.150 0.000 1.129 161 I CA 1.222 62.329 61.300 -0.321 0.000 1.455 161 I CB -1.485 36.235 38.000 -0.467 0.000 1.111 161 I HN 0.518 nan 8.210 nan 0.000 0.433 162 G N 0.717 109.458 108.800 -0.099 0.000 2.159 162 G HA2 -0.054 3.901 3.960 -0.010 0.000 0.227 162 G HA3 -0.054 3.901 3.960 -0.010 0.000 0.227 162 G C 0.520 175.417 174.900 -0.006 0.000 0.986 162 G CA 0.011 45.084 45.100 -0.045 0.000 0.651 162 G HN 0.871 nan 8.290 nan 0.000 0.523 163 G N -1.473 107.337 108.800 0.016 0.000 2.328 163 G HA2 0.672 4.626 3.960 -0.010 0.000 0.295 163 G HA3 0.672 4.626 3.960 -0.010 0.000 0.295 163 G C -0.522 174.459 174.900 0.135 0.000 1.413 163 G CA 0.278 45.422 45.100 0.074 0.000 0.817 163 G HN 1.690 nan 8.290 nan 0.000 0.546 164 H N -1.448 117.641 119.070 0.031 0.000 2.649 164 H HA 0.758 5.308 4.556 -0.009 0.000 0.258 164 H C 0.760 176.132 175.328 0.073 0.000 1.165 164 H CA 0.480 56.562 56.048 0.057 0.000 1.006 164 H CB 0.399 30.192 29.762 0.052 0.000 1.743 164 H HN 0.719 nan 8.280 nan 0.000 0.609 165 A N 0.869 123.580 122.820 -0.182 0.000 2.313 165 A HA 0.245 4.559 4.320 -0.010 0.000 0.261 165 A C 1.283 178.874 177.584 0.012 0.000 1.090 165 A CA -0.566 51.384 52.037 -0.144 0.000 0.807 165 A CB 0.290 19.228 19.000 -0.104 0.000 1.055 165 A HN 0.502 nan 8.150 nan 0.000 0.492 166 L N 0.988 122.242 121.223 0.051 0.000 2.127 166 L HA -0.222 4.112 4.340 -0.010 0.000 0.211 166 L C 2.814 179.779 176.870 0.157 0.000 1.089 166 L CA 1.881 56.820 54.840 0.165 0.000 0.757 166 L CB -0.322 41.842 42.059 0.174 0.000 0.899 166 L HN 0.970 nan 8.230 nan 0.000 0.434 167 S N -1.416 114.322 115.700 0.063 0.000 2.402 167 S HA -0.176 4.288 4.470 -0.010 0.000 0.229 167 S C 1.511 176.121 174.600 0.016 0.000 1.021 167 S CA 1.117 59.326 58.200 0.015 0.000 0.974 167 S CB -0.345 62.855 63.200 -0.000 0.000 0.800 167 S HN 0.420 nan 8.310 nan 0.000 0.484 168 D N 2.354 122.781 120.400 0.045 0.000 2.123 168 D HA 0.077 4.711 4.640 -0.010 0.000 0.200 168 D C 2.281 178.663 176.300 0.136 0.000 0.976 168 D CA 1.342 55.378 54.000 0.060 0.000 0.831 168 D CB -0.477 40.354 40.800 0.052 0.000 0.974 168 D HN 0.557 nan 8.370 nan 0.000 0.469 169 A N 1.097 124.032 122.820 0.192 0.000 1.930 169 A HA -0.186 4.128 4.320 -0.010 0.000 0.217 169 A C 2.101 179.798 177.584 0.189 0.000 1.175 169 A CA 1.378 53.590 52.037 0.291 0.000 0.627 169 A CB -0.479 18.728 19.000 0.346 0.000 0.815 169 A HN 0.181 nan 8.150 nan 0.000 0.443 170 E N 0.319 120.488 120.200 -0.052 0.000 2.077 170 E HA -0.186 4.158 4.350 -0.010 0.000 0.193 170 E C 2.261 178.754 176.600 -0.178 0.000 0.989 170 E CA 1.596 57.709 56.400 -0.478 0.000 0.800 170 E CB -0.085 29.241 29.700 -0.623 0.000 0.746 170 E HN 0.764 nan 8.360 nan 0.000 0.452 171 S N -0.326 115.350 115.700 -0.040 0.000 2.406 171 S HA -0.148 4.316 4.470 -0.010 0.000 0.228 171 S C 1.790 176.467 174.600 0.128 0.000 1.020 171 S CA 0.600 58.810 58.200 0.017 0.000 0.965 171 S CB -0.543 62.665 63.200 0.014 0.000 0.798 171 S HN 0.497 nan 8.310 nan 0.000 0.488 172 W N 2.891 124.162 121.300 -0.048 0.000 2.381 172 W HA 0.229 4.883 4.660 -0.009 0.000 0.301 172 W C 2.654 179.158 176.519 -0.026 0.000 1.205 172 W CA 0.638 57.965 57.345 -0.031 0.000 1.285 172 W CB -1.025 28.418 29.460 -0.029 0.000 1.133 172 W HN 0.394 nan 8.180 nan 0.000 0.521 173 A N 0.526 123.396 122.820 0.083 0.000 1.940 173 A HA -0.213 4.101 4.320 -0.010 0.000 0.219 173 A C 2.097 179.669 177.584 -0.020 0.000 1.176 173 A CA 1.923 53.937 52.037 -0.037 0.000 0.631 173 A CB -0.745 18.267 19.000 0.019 0.000 0.814 173 A HN 0.102 nan 8.150 nan 0.000 0.446 174 K N 0.004 120.397 120.400 -0.012 0.000 2.063 174 K HA -0.143 4.171 4.320 -0.010 0.000 0.208 174 K C 2.331 178.931 176.600 0.000 0.000 1.048 174 K CA 2.179 58.447 56.287 -0.031 0.000 0.928 174 K CB -0.906 31.577 32.500 -0.030 0.000 0.713 174 K HN 0.675 nan 8.250 nan 0.000 0.442 175 T N -0.709 113.881 114.554 0.060 0.000 2.857 175 T HA -0.101 4.244 4.350 -0.010 0.000 0.266 175 T C 1.974 176.721 174.700 0.079 0.000 1.048 175 T CA 0.679 62.825 62.100 0.076 0.000 1.139 175 T CB -0.157 68.791 68.868 0.135 0.000 0.874 175 T HN -0.031 nan 8.240 nan 0.000 0.455 176 L N 1.186 122.459 121.223 0.083 0.000 2.046 176 L HA 0.078 4.412 4.340 -0.010 0.000 0.208 176 L C 2.960 179.912 176.870 0.137 0.000 1.077 176 L CA 0.966 55.871 54.840 0.110 0.000 0.747 176 L CB -1.191 40.840 42.059 -0.046 0.000 0.896 176 L HN 0.195 nan 8.230 nan 0.000 0.432 177 V N -0.539 119.413 119.914 0.062 0.000 2.295 177 V HA -0.360 3.755 4.120 -0.010 0.000 0.246 177 V C 2.588 178.708 176.094 0.044 0.000 1.049 177 V CA 1.915 64.243 62.300 0.048 0.000 1.024 177 V CB -0.612 31.057 31.823 -0.258 0.000 0.648 177 V HN 0.612 nan 8.190 nan 0.000 0.447 178 Q N 0.433 120.234 119.800 0.001 0.000 2.077 178 Q HA -0.308 4.026 4.340 -0.010 0.000 0.206 178 Q C 1.973 177.984 176.000 0.017 0.000 0.989 178 Q CA 2.630 58.435 55.803 0.004 0.000 0.853 178 Q CB -0.253 28.480 28.738 -0.007 0.000 0.907 178 Q HN 0.753 nan 8.270 nan 0.000 0.418 179 N N -0.091 118.621 118.700 0.020 0.000 2.244 179 N HA -0.079 4.655 4.740 -0.010 0.000 0.183 179 N C 1.584 177.127 175.510 0.056 0.000 1.016 179 N CA 1.417 54.442 53.050 -0.041 0.000 0.866 179 N CB 0.003 38.363 38.487 -0.212 0.000 0.980 179 N HN 0.313 nan 8.380 nan 0.000 0.430 180 I N 0.337 121.004 120.570 0.162 0.000 2.333 180 I HA -0.129 4.035 4.170 -0.010 0.000 0.246 180 I C 1.898 178.027 176.117 0.019 0.000 1.106 180 I CA 1.054 62.397 61.300 0.071 0.000 1.411 180 I CB -0.026 37.982 38.000 0.012 0.000 1.082 180 I HN 0.151 nan 8.210 nan 0.000 0.420 181 E N -0.453 119.813 120.200 0.110 0.000 2.170 181 E HA -0.042 4.302 4.350 -0.010 0.000 0.191 181 E C 0.918 177.551 176.600 0.055 0.000 0.981 181 E CA 0.672 57.144 56.400 0.120 0.000 0.830 181 E CB 0.373 30.181 29.700 0.180 0.000 0.775 181 E HN 0.144 nan 8.360 nan 0.000 0.470 182 S N -0.231 115.486 115.700 0.029 0.000 2.539 182 S HA 0.477 4.941 4.470 -0.010 0.000 0.185 182 S C -0.364 174.223 174.600 -0.021 0.000 1.181 182 S CA -0.074 58.130 58.200 0.005 0.000 1.216 182 S CB 0.259 63.468 63.200 0.014 0.000 1.476 182 S HN 0.284 nan 8.310 nan 0.000 0.395 183 G N 1.839 110.613 108.800 -0.042 0.000 2.604 183 G HA2 0.215 4.169 3.960 -0.010 0.000 0.242 183 G HA3 0.215 4.169 3.960 -0.010 0.000 0.242 183 G C -0.109 174.723 174.900 -0.114 0.000 1.208 183 G CA -0.469 44.582 45.100 -0.083 0.000 0.912 183 G HN 0.250 nan 8.290 nan 0.000 0.502 184 N N -0.491 118.086 118.700 -0.206 0.000 2.364 184 N HA -0.050 4.684 4.740 -0.010 0.000 0.183 184 N C 1.324 176.744 175.510 -0.150 0.000 1.022 184 N CA 1.185 54.098 53.050 -0.228 0.000 0.883 184 N CB -0.128 38.152 38.487 -0.345 0.000 0.965 184 N HN 0.429 nan 8.380 nan 0.000 0.438 185 Y N 0.707 120.976 120.300 -0.052 0.000 2.478 185 Y HA 0.198 4.741 4.550 -0.010 0.000 0.261 185 Y C 2.212 177.930 175.900 -0.304 0.000 1.127 185 Y CA -0.182 57.841 58.100 -0.127 0.000 1.288 185 Y CB -0.674 37.760 38.460 -0.043 0.000 1.084 185 Y HN -0.057 nan 8.280 nan 0.000 0.530 186 T N 0.523 115.029 114.554 -0.079 0.000 2.649 186 T HA -0.334 4.010 4.350 -0.010 0.000 0.268 186 T C 2.266 176.850 174.700 -0.193 0.000 1.036 186 T CA 2.005 64.019 62.100 -0.144 0.000 1.157 186 T CB -0.538 68.285 68.868 -0.076 0.000 0.861 186 T HN 0.451 nan 8.240 nan 0.000 0.445 187 A N 0.677 123.412 122.820 -0.140 0.000 2.015 187 A HA -0.083 4.231 4.320 -0.010 0.000 0.219 187 A C 2.257 179.718 177.584 -0.205 0.000 1.163 187 A CA 1.280 53.236 52.037 -0.135 0.000 0.646 187 A CB -0.434 18.521 19.000 -0.075 0.000 0.806 187 A HN 0.576 nan 8.150 nan 0.000 0.448 188 Q N -0.996 118.626 119.800 -0.296 0.000 2.204 188 Q HA 0.105 4.439 4.340 -0.010 0.000 0.198 188 Q C 2.442 177.835 176.000 -1.011 0.000 0.946 188 Q CA 0.715 56.249 55.803 -0.449 0.000 0.859 188 Q CB -0.321 28.250 28.738 -0.278 0.000 0.946 188 Q HN 0.630 nan 8.270 nan 0.000 0.474 189 A N 1.993 123.981 122.820 -1.388 0.000 1.929 189 A HA -0.289 4.026 4.320 -0.010 0.000 0.221 189 A C 2.149 179.217 177.584 -0.861 0.000 1.211 189 A CA 2.192 53.162 52.037 -1.778 0.000 0.657 189 A CB -1.169 16.999 19.000 -1.386 0.000 0.827 189 A HN 0.598 nan 8.150 nan 0.000 0.462 190 I N -2.116 118.200 120.570 -0.423 0.000 2.361 190 I HA -0.013 4.152 4.170 -0.010 0.000 0.251 190 I C 2.040 178.129 176.117 -0.047 0.000 1.133 190 I CA 1.904 63.141 61.300 -0.106 0.000 1.413 190 I CB -0.773 37.192 38.000 -0.060 0.000 1.073 190 I HN 0.122 nan 8.210 nan 0.000 0.424 191 G N 0.222 108.936 108.800 -0.144 0.000 2.484 191 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.218 191 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.218 191 G C 1.026 176.045 174.900 0.198 0.000 1.130 191 G CA 0.291 45.398 45.100 0.013 0.000 0.784 191 G HN 0.512 nan 8.290 nan 0.000 0.543 192 W N 1.100 122.425 121.300 0.041 0.000 2.425 192 W HA 0.114 4.768 4.660 -0.009 0.000 0.277 192 W C 2.277 178.880 176.519 0.140 0.000 1.231 192 W CA 0.521 57.897 57.345 0.052 0.000 1.248 192 W CB -0.528 28.926 29.460 -0.010 0.000 1.117 192 W HN 0.384 nan 8.180 nan 0.000 0.568 193 I N -1.873 118.935 120.570 0.397 0.000 4.081 193 I HA 0.304 4.468 4.170 -0.010 0.000 0.333 193 I C 0.633 176.910 176.117 0.267 0.000 1.413 193 I CA -0.474 61.033 61.300 0.345 0.000 1.110 193 I CB -0.387 37.787 38.000 0.290 0.000 1.082 193 I HN -0.378 nan 8.210 nan 0.000 0.402 194 K N 2.602 123.132 120.400 0.215 0.000 2.419 194 K HA 0.313 4.627 4.320 -0.010 0.000 0.282 194 K C 1.231 177.921 176.600 0.150 0.000 1.056 194 K CA 1.419 57.797 56.287 0.152 0.000 1.035 194 K CB 0.016 32.584 32.500 0.112 0.000 0.921 194 K HN 0.537 nan 8.250 nan 0.000 0.472 195 G N 3.186 112.061 108.800 0.126 0.000 2.241 195 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.244 195 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.244 195 G C -0.497 174.479 174.900 0.126 0.000 0.998 195 G CA 0.047 45.209 45.100 0.104 0.000 0.621 195 G HN 0.719 nan 8.290 nan 0.000 0.519 196 D N 1.185 121.709 120.400 0.207 0.000 2.487 196 D HA 0.403 5.037 4.640 -0.010 0.000 0.243 196 D C 0.247 176.701 176.300 0.257 0.000 1.154 196 D CA 0.633 54.811 54.000 0.297 0.000 0.876 196 D CB 0.563 41.669 40.800 0.509 0.000 1.161 196 D HN 0.303 nan 8.370 nan 0.000 0.478 197 N N 2.083 120.930 118.700 0.244 0.000 2.500 197 N HA 0.100 4.834 4.740 -0.010 0.000 0.291 197 N C 0.845 176.367 175.510 0.020 0.000 1.092 197 N CA -0.575 52.527 53.050 0.087 0.000 0.890 197 N CB 1.144 39.652 38.487 0.036 0.000 1.466 197 N HN 0.377 nan 8.380 nan 0.000 0.507 198 I N 0.937 121.325 120.570 -0.303 0.000 2.657 198 I HA -0.118 4.046 4.170 -0.010 0.000 0.261 198 I C 1.282 177.301 176.117 -0.163 0.000 1.212 198 I CA 1.292 62.271 61.300 -0.534 0.000 1.453 198 I CB -0.160 37.361 38.000 -0.798 0.000 1.092 198 I HN 0.379 nan 8.210 nan 0.000 0.452 199 S N -0.225 115.415 115.700 -0.100 0.000 2.631 199 S HA 0.118 4.582 4.470 -0.010 0.000 0.217 199 S C 0.773 175.362 174.600 -0.019 0.000 0.958 199 S CA -0.159 58.009 58.200 -0.054 0.000 0.920 199 S CB -0.325 62.841 63.200 -0.056 0.000 0.776 199 S HN 0.697 nan 8.310 nan 0.000 0.517 200 E N 1.413 121.618 120.200 0.008 0.000 4.090 200 E HA 0.196 4.540 4.350 -0.010 0.000 0.235 200 E C -2.174 174.433 176.600 0.012 0.000 1.187 200 E CA -1.546 54.852 56.400 -0.003 0.000 1.308 200 E CB 1.104 30.796 29.700 -0.013 0.000 1.222 200 E HN 0.293 nan 8.360 nan 0.000 0.414 201 P HA -0.161 nan 4.420 nan 0.000 0.218 201 P C 1.387 178.591 177.300 -0.160 0.000 1.148 201 P CA 0.762 63.906 63.100 0.072 0.000 0.822 201 P CB 0.364 32.177 31.700 0.187 0.000 0.784 202 I N 0.394 120.849 120.570 -0.192 0.000 2.233 202 I HA -0.126 4.038 4.170 -0.010 0.000 0.243 202 I C 2.339 178.258 176.117 -0.330 0.000 1.093 202 I CA 1.607 62.697 61.300 -0.350 0.000 1.380 202 I CB -2.218 35.524 38.000 -0.431 0.000 1.067 202 I HN 0.006 nan 8.210 nan 0.000 0.413 203 T N 0.454 114.871 114.554 -0.228 0.000 2.746 203 T HA -0.143 4.202 4.350 -0.010 0.000 0.267 203 T C 1.921 176.475 174.700 -0.242 0.000 1.039 203 T CA 1.969 63.959 62.100 -0.184 0.000 1.142 203 T CB -0.472 68.331 68.868 -0.109 0.000 0.866 203 T HN 0.319 nan 8.240 nan 0.000 0.444 204 T N 2.108 116.478 114.554 -0.306 0.000 2.643 204 T HA -0.010 4.334 4.350 -0.010 0.000 0.264 204 T C 2.471 176.592 174.700 -0.966 0.000 1.045 204 T CA 1.242 63.026 62.100 -0.526 0.000 1.155 204 T CB -0.653 67.936 68.868 -0.465 0.000 0.863 204 T HN 0.437 nan 8.240 nan 0.000 0.420 205 A N 1.247 123.506 122.820 -0.934 0.000 1.933 205 A HA -0.129 4.185 4.320 -0.010 0.000 0.218 205 A C 2.516 179.902 177.584 -0.329 0.000 1.175 205 A CA 2.050 53.621 52.037 -0.777 0.000 0.628 205 A CB -1.238 17.486 19.000 -0.461 0.000 0.814 205 A HN 0.496 nan 8.150 nan 0.000 0.444 206 T N -0.857 113.533 114.554 -0.272 0.000 2.833 206 T HA -0.122 4.222 4.350 -0.010 0.000 0.269 206 T C 2.048 176.711 174.700 -0.061 0.000 1.054 206 T CA 1.240 63.271 62.100 -0.116 0.000 1.135 206 T CB -0.206 68.598 68.868 -0.107 0.000 0.869 206 T HN 0.454 nan 8.240 nan 0.000 0.466 207 R N -0.362 120.063 120.500 -0.125 0.000 2.066 207 R HA -0.083 4.251 4.340 -0.010 0.000 0.232 207 R C 2.194 178.571 176.300 0.130 0.000 1.131 207 R CA 1.289 57.377 56.100 -0.019 0.000 0.955 207 R CB -0.177 30.091 30.300 -0.053 0.000 0.851 207 R HN 0.426 nan 8.270 nan 0.000 0.432 208 W N 0.190 121.476 121.300 -0.023 0.000 2.358 208 W HA -0.051 4.603 4.660 -0.010 0.000 0.303 208 W C 2.291 178.796 176.519 -0.023 0.000 1.208 208 W CA 0.787 58.112 57.345 -0.033 0.000 1.274 208 W CB -1.130 28.290 29.460 -0.066 0.000 1.138 208 W HN 0.210 nan 8.180 nan 0.000 0.515 209 A N 0.046 122.990 122.820 0.206 0.000 1.898 209 A HA -0.153 4.161 4.320 -0.010 0.000 0.216 209 A C 2.212 179.848 177.584 0.085 0.000 1.181 209 A CA 2.195 54.308 52.037 0.126 0.000 0.620 209 A CB -0.983 18.077 19.000 0.101 0.000 0.819 209 A HN 0.160 nan 8.150 nan 0.000 0.442 210 S N -0.302 115.443 115.700 0.075 0.000 2.383 210 S HA -0.146 4.318 4.470 -0.010 0.000 0.227 210 S C 1.722 176.353 174.600 0.052 0.000 1.026 210 S CA 1.422 59.654 58.200 0.053 0.000 0.981 210 S CB -0.379 62.849 63.200 0.046 0.000 0.818 210 S HN 0.770 nan 8.310 nan 0.000 0.472 211 D N 1.585 122.030 120.400 0.075 0.000 2.117 211 D HA -0.041 4.593 4.640 -0.010 0.000 0.197 211 D C 1.934 178.252 176.300 0.030 0.000 0.987 211 D CA 1.291 55.329 54.000 0.062 0.000 0.829 211 D CB -0.250 40.604 40.800 0.089 0.000 0.961 211 D HN 0.321 nan 8.370 nan 0.000 0.460 212 A N 0.264 123.102 122.820 0.029 0.000 1.929 212 A HA -0.153 4.161 4.320 -0.010 0.000 0.216 212 A C 2.112 179.679 177.584 -0.029 0.000 1.176 212 A CA 1.296 53.331 52.037 -0.004 0.000 0.628 212 A CB -0.850 18.151 19.000 0.001 0.000 0.816 212 A HN 0.395 nan 8.150 nan 0.000 0.444 213 N N 0.892 119.586 118.700 -0.009 0.000 2.223 213 N HA -0.149 4.585 4.740 -0.010 0.000 0.185 213 N C 1.813 177.301 175.510 -0.037 0.000 1.016 213 N CA 1.446 54.481 53.050 -0.026 0.000 0.863 213 N CB -0.226 38.262 38.487 0.001 0.000 0.983 213 N HN 0.343 nan 8.380 nan 0.000 0.429 214 A N 1.342 124.152 122.820 -0.018 0.000 1.972 214 A HA -0.038 4.276 4.320 -0.010 0.000 0.219 214 A C 2.350 179.915 177.584 -0.033 0.000 1.169 214 A CA 0.684 52.710 52.037 -0.018 0.000 0.635 214 A CB -0.556 18.445 19.000 0.003 0.000 0.810 214 A HN 0.364 nan 8.150 nan 0.000 0.446 215 L N -0.532 120.666 121.223 -0.042 0.000 2.362 215 L HA -0.101 4.233 4.340 -0.010 0.000 0.219 215 L C 2.248 179.059 176.870 -0.098 0.000 1.134 215 L CA 0.278 55.089 54.840 -0.049 0.000 0.807 215 L CB -0.442 41.594 42.059 -0.038 0.000 0.927 215 L HN 0.218 nan 8.230 nan 0.000 0.447 216 V N -0.999 118.838 119.914 -0.128 0.000 2.343 216 V HA -0.306 3.808 4.120 -0.010 0.000 0.247 216 V C 2.458 178.480 176.094 -0.120 0.000 1.051 216 V CA 1.845 64.049 62.300 -0.161 0.000 1.036 216 V CB -0.382 31.351 31.823 -0.151 0.000 0.654 216 V HN 0.568 nan 8.190 nan 0.000 0.451 217 c N 0.311 118.854 118.600 -0.096 0.000 2.450 217 c HA -0.067 4.497 4.570 -0.010 0.000 0.279 217 c C 2.935 176.973 174.090 -0.086 0.000 1.335 217 c CA 1.540 57.814 56.329 -0.093 0.000 1.749 217 c CB -1.023 41.443 42.510 -0.074 0.000 1.963 217 c HN 0.787 nan 8.230 nan 0.000 0.501 218 T N -3.030 111.490 114.554 -0.057 0.000 3.040 218 T HA 0.125 4.469 4.350 -0.010 0.000 0.252 218 T C 1.272 175.964 174.700 -0.014 0.000 1.064 218 T CA 1.024 63.100 62.100 -0.040 0.000 1.110 218 T CB -0.029 68.831 68.868 -0.013 0.000 0.921 218 T HN 0.274 nan 8.240 nan 0.000 0.480 219 V N 0.230 120.152 119.914 0.013 0.000 3.137 219 V HA 0.189 4.303 4.120 -0.010 0.000 0.236 219 V C 2.575 178.769 176.094 0.167 0.000 1.260 219 V CA 0.225 62.575 62.300 0.084 0.000 1.244 219 V CB 0.544 32.446 31.823 0.131 0.000 1.016 219 V HN 0.271 nan 8.190 nan 0.000 0.477 220 V N 1.204 121.165 119.914 0.078 0.000 2.283 220 V HA -0.051 4.063 4.120 -0.010 0.000 0.243 220 V C 1.295 177.524 176.094 0.225 0.000 1.039 220 V CA 2.298 64.670 62.300 0.119 0.000 1.016 220 V CB -0.441 31.191 31.823 -0.318 0.000 0.650 220 V HN 0.728 nan 8.190 nan 0.000 0.449 221 M N -0.946 118.689 119.600 0.057 0.000 3.600 221 M HA 0.387 4.862 4.480 -0.010 0.000 0.397 221 M C -2.311 173.951 176.300 -0.062 0.000 1.860 221 M CA -1.187 54.133 55.300 0.034 0.000 0.514 221 M CB 1.389 33.961 32.600 -0.046 0.000 1.473 221 M HN -0.033 nan 8.290 nan 0.000 0.485 222 P HA -0.122 nan 4.420 nan 0.000 0.225 222 P C 0.155 177.117 177.300 -0.563 0.000 1.148 222 P CA 1.377 64.273 63.100 -0.339 0.000 0.779 222 P CB -0.120 31.336 31.700 -0.406 0.000 0.780 223 H N -1.017 118.073 119.070 0.034 0.000 2.510 223 H HA 0.417 4.966 4.556 -0.010 0.000 0.266 223 H C 1.147 176.477 175.328 0.003 0.000 1.146 223 H CA 0.376 56.437 56.048 0.022 0.000 0.993 223 H CB 0.367 30.154 29.762 0.041 0.000 1.727 223 H HN 0.159 nan 8.280 nan 0.000 0.590 224 G N 0.434 109.241 108.800 0.011 0.000 2.781 224 G HA2 -0.154 3.801 3.960 -0.010 0.000 0.683 224 G HA3 -0.154 3.801 3.960 -0.010 0.000 0.683 224 G C 0.800 175.707 174.900 0.011 0.000 1.390 224 G CA -0.164 44.923 45.100 -0.022 0.000 0.850 224 G HN 0.401 nan 8.290 nan 0.000 0.557 225 A N 0.048 122.879 122.820 0.019 0.000 1.970 225 A HA 0.485 4.799 4.320 -0.010 0.000 0.216 225 A C 2.900 180.525 177.584 0.067 0.000 1.170 225 A CA 2.610 54.689 52.037 0.071 0.000 0.645 225 A CB -0.756 18.349 19.000 0.175 0.000 0.816 225 A HN 2.500 nan 8.150 nan 0.000 0.447 226 A N 0.201 123.061 122.820 0.067 0.000 1.978 226 A HA 0.085 4.399 4.320 -0.010 0.000 0.220 226 A C 2.390 180.003 177.584 0.049 0.000 1.170 226 A CA 2.001 54.071 52.037 0.056 0.000 0.636 226 A CB -0.874 18.157 19.000 0.051 0.000 0.810 226 A HN 1.071 nan 8.150 nan 0.000 0.448 227 A N -0.706 122.149 122.820 0.059 0.000 2.070 227 A HA 0.079 4.393 4.320 -0.010 0.000 0.220 227 A C 1.957 179.568 177.584 0.046 0.000 1.159 227 A CA 1.338 53.413 52.037 0.063 0.000 0.656 227 A CB -0.417 18.646 19.000 0.106 0.000 0.800 227 A HN 0.496 nan 8.150 nan 0.000 0.453 228 L N -1.367 119.869 121.223 0.020 0.000 2.477 228 L HA 0.027 4.362 4.340 -0.010 0.000 0.220 228 L C 1.346 178.209 176.870 -0.011 0.000 1.106 228 L CA 0.272 55.087 54.840 -0.042 0.000 0.851 228 L CB -0.073 41.918 42.059 -0.114 0.000 0.994 228 L HN 0.400 nan 8.230 nan 0.000 0.462 229 Q N -0.841 118.972 119.800 0.023 0.000 2.296 229 Q HA 0.090 4.424 4.340 -0.010 0.000 0.273 229 Q C 0.864 176.890 176.000 0.042 0.000 0.900 229 Q CA 0.034 55.861 55.803 0.039 0.000 0.993 229 Q CB 0.570 29.335 28.738 0.045 0.000 1.132 229 Q HN 0.075 nan 8.270 nan 0.000 0.439 230 T N -1.342 113.235 114.554 0.038 0.000 3.009 230 T HA 0.282 4.626 4.350 -0.010 0.000 0.267 230 T C 0.165 174.887 174.700 0.038 0.000 0.942 230 T CA 0.400 62.523 62.100 0.038 0.000 0.883 230 T CB 0.780 69.667 68.868 0.033 0.000 1.192 230 T HN 0.464 nan 8.240 nan 0.000 0.524 231 G N -0.219 108.607 108.800 0.043 0.000 2.975 231 G HA2 0.488 4.442 3.960 -0.010 0.000 0.291 231 G HA3 0.488 4.442 3.960 -0.010 0.000 0.291 231 G C -1.826 173.105 174.900 0.051 0.000 1.334 231 G CA -0.384 44.740 45.100 0.041 0.000 0.843 231 G HN 0.072 nan 8.290 nan 0.000 0.548 232 D N -0.252 120.178 120.400 0.049 0.000 2.302 232 D HA 0.203 4.837 4.640 -0.010 0.000 0.248 232 D C 1.351 177.732 176.300 0.136 0.000 1.094 232 D CA -0.382 53.657 54.000 0.065 0.000 0.897 232 D CB 1.693 42.508 40.800 0.024 0.000 1.200 232 D HN 0.158 nan 8.370 nan 0.000 0.429 233 L N 2.752 124.114 121.223 0.232 0.000 2.395 233 L HA -0.052 4.282 4.340 -0.010 0.000 0.218 233 L C 0.628 177.786 176.870 0.480 0.000 1.130 233 L CA 0.349 55.410 54.840 0.368 0.000 0.826 233 L CB -0.202 42.120 42.059 0.439 0.000 0.941 233 L HN 0.430 nan 8.230 nan 0.000 0.451 234 Y N 2.043 122.444 120.300 0.168 0.000 2.323 234 Y HA 0.268 4.812 4.550 -0.010 0.000 0.331 234 Y C -1.599 174.317 175.900 0.027 0.000 1.092 234 Y CA -2.330 55.799 58.100 0.048 0.000 1.150 234 Y CB 1.234 39.476 38.460 -0.362 0.000 1.200 234 Y HN -0.180 nan 8.280 nan 0.000 0.472 235 P HA 0.056 nan 4.420 nan 0.000 0.264 235 P C 0.731 177.987 177.300 -0.072 0.000 1.259 235 P CA 0.571 63.268 63.100 -0.673 0.000 0.841 235 P CB 0.645 31.789 31.700 -0.927 0.000 1.232 236 T N -0.170 114.390 114.554 0.009 0.000 2.674 236 T HA -0.204 4.140 4.350 -0.010 0.000 0.265 236 T C 1.663 176.464 174.700 0.169 0.000 1.039 236 T CA 1.438 63.587 62.100 0.081 0.000 1.150 236 T CB -1.065 67.849 68.868 0.078 0.000 0.864 236 T HN 0.067 nan 8.240 nan 0.000 0.427 237 Y N 0.645 121.033 120.300 0.147 0.000 2.200 237 Y HA -0.142 4.403 4.550 -0.008 0.000 0.290 237 Y C 2.320 178.332 175.900 0.186 0.000 1.137 237 Y CA 0.869 59.074 58.100 0.174 0.000 1.163 237 Y CB -0.595 37.992 38.460 0.211 0.000 0.988 237 Y HN 0.262 nan 8.280 nan 0.000 0.518 238 Y N 1.389 121.801 120.300 0.187 0.000 2.114 238 Y HA -0.297 4.248 4.550 -0.008 0.000 0.282 238 Y C 2.104 177.989 175.900 -0.025 0.000 1.165 238 Y CA 2.329 60.506 58.100 0.128 0.000 1.148 238 Y CB -0.716 38.011 38.460 0.445 0.000 0.972 238 Y HN 0.169 nan 8.280 nan 0.000 0.504 239 D N -0.651 119.740 120.400 -0.016 0.000 2.144 239 D HA -0.169 4.465 4.640 -0.010 0.000 0.199 239 D C 2.399 178.594 176.300 -0.176 0.000 0.984 239 D CA 1.729 55.650 54.000 -0.133 0.000 0.834 239 D CB -0.538 40.249 40.800 -0.022 0.000 0.955 239 D HN 0.504 nan 8.370 nan 0.000 0.465 240 S N -0.186 115.419 115.700 -0.159 0.000 2.522 240 S HA -0.043 4.421 4.470 -0.010 0.000 0.227 240 S C 1.803 176.277 174.600 -0.210 0.000 0.986 240 S CA 0.862 58.974 58.200 -0.147 0.000 0.929 240 S CB 0.020 63.166 63.200 -0.090 0.000 0.769 240 S HN 0.211 nan 8.310 nan 0.000 0.529 241 V N -2.691 117.011 119.914 -0.353 0.000 3.612 241 V HA 0.446 4.560 4.120 -0.010 0.000 0.268 241 V C 1.771 177.641 176.094 -0.374 0.000 1.365 241 V CA 0.058 62.147 62.300 -0.352 0.000 1.044 241 V CB -0.558 30.924 31.823 -0.568 0.000 0.820 241 V HN 0.293 nan 8.190 nan 0.000 0.444 242 I N 2.429 122.727 120.570 -0.454 0.000 2.335 242 I HA -0.160 4.004 4.170 -0.010 0.000 0.251 242 I C 1.862 177.871 176.117 -0.179 0.000 1.129 242 I CA 1.887 62.939 61.300 -0.414 0.000 1.402 242 I CB -0.383 37.220 38.000 -0.663 0.000 1.069 242 I HN 0.307 nan 8.210 nan 0.000 0.424 243 D N -0.600 119.728 120.400 -0.119 0.000 2.183 243 D HA -0.112 4.522 4.640 -0.010 0.000 0.203 243 D C 2.206 178.530 176.300 0.041 0.000 0.969 243 D CA 1.435 55.431 54.000 -0.007 0.000 0.842 243 D CB -0.141 40.661 40.800 0.005 0.000 0.957 243 D HN 0.296 nan 8.370 nan 0.000 0.484 244 T N 0.493 115.062 114.554 0.024 0.000 2.857 244 T HA -0.008 4.337 4.350 -0.010 0.000 0.266 244 T C 2.148 176.920 174.700 0.120 0.000 1.048 244 T CA 0.385 62.541 62.100 0.094 0.000 1.139 244 T CB -0.030 68.947 68.868 0.181 0.000 0.874 244 T HN 0.148 nan 8.240 nan 0.000 0.455 245 I N 1.031 121.644 120.570 0.071 0.000 2.226 245 I HA -0.162 4.002 4.170 -0.010 0.000 0.245 245 I C 2.623 178.748 176.117 0.012 0.000 1.100 245 I CA 1.383 62.755 61.300 0.120 0.000 1.374 245 I CB -0.344 37.672 38.000 0.027 0.000 1.057 245 I HN 0.329 nan 8.210 nan 0.000 0.413 246 E N 0.490 120.735 120.200 0.075 0.000 2.077 246 E HA -0.258 4.086 4.350 -0.010 0.000 0.193 246 E C 2.145 178.676 176.600 -0.115 0.000 0.989 246 E CA 1.139 57.588 56.400 0.081 0.000 0.800 246 E CB -0.222 29.635 29.700 0.262 0.000 0.746 246 E HN 0.306 nan 8.360 nan 0.000 0.452 247 L N 1.379 122.554 121.223 -0.081 0.000 2.042 247 L HA -0.221 4.113 4.340 -0.010 0.000 0.210 247 L C 2.136 178.715 176.870 -0.485 0.000 1.076 247 L CA 1.754 56.412 54.840 -0.304 0.000 0.749 247 L CB -0.240 41.751 42.059 -0.113 0.000 0.893 247 L HN 0.004 nan 8.230 nan 0.000 0.432 248 Q N -0.539 119.098 119.800 -0.272 0.000 2.172 248 Q HA -0.065 4.270 4.340 -0.010 0.000 0.200 248 Q C 2.271 178.025 176.000 -0.410 0.000 0.964 248 Q CA 1.169 56.829 55.803 -0.238 0.000 0.855 248 Q CB -0.219 28.612 28.738 0.155 0.000 0.918 248 Q HN 0.506 nan 8.270 nan 0.000 0.444 249 I N 0.579 120.797 120.570 -0.588 0.000 2.252 249 I HA -0.171 3.993 4.170 -0.010 0.000 0.245 249 I C 2.199 177.929 176.117 -0.645 0.000 1.102 249 I CA 1.115 61.932 61.300 -0.804 0.000 1.385 249 I CB -1.355 35.997 38.000 -1.080 0.000 1.064 249 I HN 0.016 nan 8.210 nan 0.000 0.414 250 A N 0.859 123.298 122.820 -0.635 0.000 1.902 250 A HA -0.206 4.108 4.320 -0.010 0.000 0.217 250 A C 2.364 179.521 177.584 -0.712 0.000 1.181 250 A CA 1.447 53.134 52.037 -0.582 0.000 0.623 250 A CB -0.450 18.174 19.000 -0.627 0.000 0.818 250 A HN 0.334 nan 8.150 nan 0.000 0.443 251 K N -0.741 119.012 120.400 -1.078 0.000 2.057 251 K HA -0.100 4.214 4.320 -0.010 0.000 0.207 251 K C 2.161 178.452 176.600 -0.515 0.000 1.049 251 K CA 1.112 56.769 56.287 -1.049 0.000 0.931 251 K CB -0.486 31.370 32.500 -1.073 0.000 0.714 251 K HN 0.465 nan 8.250 nan 0.000 0.440 252 G N 0.837 109.359 108.800 -0.464 0.000 2.446 252 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.217 252 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.217 252 G C 1.579 176.318 174.900 -0.269 0.000 1.168 252 G CA 1.116 45.995 45.100 -0.369 0.000 0.771 252 G HN 0.432 nan 8.290 nan 0.000 0.551 253 G N -0.390 108.276 108.800 -0.224 0.000 2.421 253 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.216 253 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.216 253 G C 1.697 176.626 174.900 0.048 0.000 1.171 253 G CA 1.093 46.144 45.100 -0.081 0.000 0.775 253 G HN 0.391 nan 8.290 nan 0.000 0.543 254 Y N 1.290 121.537 120.300 -0.087 0.000 2.200 254 Y HA -0.003 4.541 4.550 -0.010 0.000 0.290 254 Y C 3.051 178.947 175.900 -0.007 0.000 1.137 254 Y CA 1.481 59.567 58.100 -0.024 0.000 1.163 254 Y CB -0.074 38.454 38.460 0.112 0.000 0.988 254 Y HN 0.078 nan 8.280 nan 0.000 0.518 255 R N -0.921 119.571 120.500 -0.014 0.000 2.092 255 R HA -0.143 4.191 4.340 -0.010 0.000 0.231 255 R C 2.084 178.340 176.300 -0.074 0.000 1.119 255 R CA 1.329 57.350 56.100 -0.131 0.000 0.970 255 R CB -0.584 29.390 30.300 -0.544 0.000 0.864 255 R HN 0.308 nan 8.270 nan 0.000 0.440 256 L N 0.747 121.914 121.223 -0.094 0.000 2.056 256 L HA -0.068 4.267 4.340 -0.010 0.000 0.207 256 L C 2.205 179.158 176.870 0.138 0.000 1.078 256 L CA 1.935 56.790 54.840 0.025 0.000 0.749 256 L CB -0.717 41.332 42.059 -0.017 0.000 0.901 256 L HN 0.118 nan 8.230 nan 0.000 0.433 257 A N -0.293 122.577 122.820 0.082 0.000 1.865 257 A HA -0.310 4.004 4.320 -0.010 0.000 0.217 257 A C 2.317 179.961 177.584 0.101 0.000 1.191 257 A CA 2.087 54.187 52.037 0.105 0.000 0.623 257 A CB -1.159 17.907 19.000 0.111 0.000 0.826 257 A HN 0.702 nan 8.150 nan 0.000 0.444 258 N N -1.520 117.204 118.700 0.038 0.000 2.223 258 N HA -0.185 4.549 4.740 -0.010 0.000 0.185 258 N C 1.831 177.485 175.510 0.242 0.000 1.016 258 N CA 1.313 54.413 53.050 0.083 0.000 0.863 258 N CB -0.253 38.260 38.487 0.043 0.000 0.983 258 N HN 0.807 nan 8.380 nan 0.000 0.429 259 W N 1.516 122.875 121.300 0.097 0.000 2.379 259 W HA -0.087 4.567 4.660 -0.009 0.000 0.307 259 W C 1.949 178.555 176.519 0.145 0.000 1.200 259 W CA 0.569 58.011 57.345 0.161 0.000 1.297 259 W CB -0.172 29.426 29.460 0.231 0.000 1.140 259 W HN 0.027 nan 8.180 nan 0.000 0.507 260 I N 1.065 121.840 120.570 0.342 0.000 2.226 260 I HA -0.392 3.772 4.170 -0.010 0.000 0.245 260 I C 2.097 178.283 176.117 0.115 0.000 1.100 260 I CA 1.328 62.799 61.300 0.285 0.000 1.374 260 I CB -0.761 37.444 38.000 0.343 0.000 1.057 260 I HN -0.025 nan 8.210 nan 0.000 0.413 261 N N 0.798 119.556 118.700 0.097 0.000 2.120 261 N HA -0.185 4.550 4.740 -0.010 0.000 0.188 261 N C 1.718 177.195 175.510 -0.055 0.000 1.024 261 N CA 1.311 54.385 53.050 0.039 0.000 0.852 261 N CB -0.263 38.252 38.487 0.046 0.000 1.003 261 N HN 0.461 nan 8.380 nan 0.000 0.424 262 E N 0.462 120.606 120.200 -0.094 0.000 2.106 262 E HA -0.051 4.293 4.350 -0.010 0.000 0.192 262 E C 2.034 178.468 176.600 -0.277 0.000 0.984 262 E CA 0.520 56.809 56.400 -0.186 0.000 0.806 262 E CB -0.039 29.520 29.700 -0.235 0.000 0.750 262 E HN 0.362 nan 8.360 nan 0.000 0.458 263 I N 0.420 120.797 120.570 -0.321 0.000 2.252 263 I HA -0.196 3.968 4.170 -0.010 0.000 0.245 263 I C 2.033 177.850 176.117 -0.501 0.000 1.102 263 I CA 0.737 61.818 61.300 -0.366 0.000 1.385 263 I CB -0.342 37.511 38.000 -0.244 0.000 1.064 263 I HN 0.206 nan 8.210 nan 0.000 0.414 264 H N 0.000 118.652 119.070 -0.697 0.000 2.539 264 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 264 H CA 0.000 55.562 56.048 -0.810 0.000 1.023 264 H CB 0.000 29.369 29.762 -0.655 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496