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 1pyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKED NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ NTKGKLRFVR NCFPHHGYIH NYGAFPQTWE DATA SEQUENCE DPNVSHPETK AVGDNNPIDV LQIGETIAYT GQVKEVKALG IMALLDEGET DATA SEQUENCE DWKVIAIDIN DPLAPKLNDI EDVEKYFPGL LRATDEWFRI YKIPDGKPEN DATA SEQUENCE QFAFSGEAKN KKYALDIIKE THNSWKQLIA GKSSDSKGID LTNVTLPDTP DATA SEQUENCE TYSKAASDAI PPASPKADAP IDKSIDKWFF I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.899 174.700 0.332 0.000 1.109 1 T CA 0.000 62.188 62.100 0.147 0.000 1.349 1 T CB 0.000 68.928 68.868 0.101 0.000 0.612 2 Y N -0.370 119.909 120.300 -0.034 0.000 1.694 2 Y HA 0.060 4.609 4.550 -0.002 0.000 0.355 2 Y C 0.154 176.024 175.900 -0.051 0.000 1.558 2 Y CA 0.324 58.403 58.100 -0.035 0.000 1.057 2 Y CB -0.744 37.713 38.460 -0.005 0.000 5.020 2 Y HN 0.290 nan 8.280 nan 0.000 0.064 3 T N 0.830 115.527 114.554 0.238 0.000 2.881 3 T HA 0.645 4.994 4.350 -0.002 0.000 0.278 3 T C -0.199 174.582 174.700 0.134 0.000 0.982 3 T CA 0.642 62.826 62.100 0.140 0.000 0.989 3 T CB 1.146 70.111 68.868 0.161 0.000 1.058 3 T HN 1.013 nan 8.240 nan 0.000 0.529 4 T N 0.329 114.969 114.554 0.144 0.000 2.865 4 T HA 0.689 5.038 4.350 -0.002 0.000 0.294 4 T C -1.019 173.775 174.700 0.157 0.000 1.119 4 T CA -1.182 61.008 62.100 0.149 0.000 1.007 4 T CB 1.290 70.245 68.868 0.145 0.000 1.225 4 T HN 0.791 nan 8.240 nan 0.000 0.515 5 R N 1.314 121.908 120.500 0.156 0.000 2.460 5 R HA 0.516 4.855 4.340 -0.002 0.000 0.303 5 R C -0.309 176.078 176.300 0.144 0.000 0.968 5 R CA -0.911 55.272 56.100 0.138 0.000 0.889 5 R CB 1.229 31.594 30.300 0.108 0.000 1.123 5 R HN 0.617 nan 8.270 nan 0.000 0.455 6 Q N 3.427 123.321 119.800 0.156 0.000 2.360 6 Q HA 0.148 4.487 4.340 -0.002 0.000 0.254 6 Q C -0.567 175.549 176.000 0.194 0.000 0.975 6 Q CA -0.602 55.331 55.803 0.217 0.000 0.912 6 Q CB 1.000 29.903 28.738 0.276 0.000 1.212 6 Q HN 0.493 nan 8.270 nan 0.000 0.452 7 I N 4.836 125.480 120.570 0.125 0.000 2.204 7 I HA 0.126 4.295 4.170 -0.002 0.000 0.291 7 I C 0.825 177.123 176.117 0.302 0.000 1.153 7 I CA 0.125 61.504 61.300 0.131 0.000 1.546 7 I CB -0.718 37.305 38.000 0.039 0.000 1.490 7 I HN 0.749 nan 8.210 nan 0.000 0.697 8 G N 4.302 113.269 108.800 0.280 0.000 2.964 8 G HA2 0.130 4.089 3.960 -0.002 0.000 0.289 8 G HA3 0.130 4.089 3.960 -0.002 0.000 0.289 8 G C 0.506 175.593 174.900 0.313 0.000 0.276 8 G CA 0.601 45.843 45.100 0.236 0.000 1.210 8 G HN 1.222 nan 8.290 nan 0.000 0.228 9 A N 1.249 124.160 122.820 0.152 0.000 3.557 9 A HA 0.495 4.814 4.320 -0.002 0.000 0.058 9 A C 1.145 178.588 177.584 -0.235 0.000 1.302 9 A CA 1.104 53.200 52.037 0.098 0.000 1.217 9 A CB -0.866 18.391 19.000 0.428 0.000 0.891 9 A HN 1.836 nan 8.150 nan 0.000 0.421 10 K N -1.059 119.059 120.400 -0.470 0.000 3.469 10 K HA -0.137 4.182 4.320 -0.002 0.000 0.246 10 K C 0.258 176.799 176.600 -0.097 0.000 1.193 10 K CA 1.301 57.222 56.287 -0.610 0.000 0.945 10 K CB -1.616 30.614 32.500 -0.449 0.000 1.466 10 K HN 0.781 nan 8.250 nan 0.000 0.565 11 N N -1.970 116.755 118.700 0.041 0.000 2.565 11 N HA -0.140 4.599 4.740 -0.002 0.000 0.328 11 N C 1.091 176.675 175.510 0.124 0.000 0.599 11 N CA 1.467 54.587 53.050 0.117 0.000 1.240 11 N CB -0.770 37.858 38.487 0.236 0.000 1.951 11 N HN 0.112 nan 8.380 nan 0.000 1.657 12 T N 1.191 115.814 114.554 0.115 0.000 2.453 12 T HA -0.288 4.061 4.350 -0.002 0.000 0.218 12 T C 1.139 175.899 174.700 0.099 0.000 1.437 12 T CA 2.986 65.148 62.100 0.102 0.000 1.049 12 T CB -0.548 68.373 68.868 0.090 0.000 0.804 12 T HN 0.431 nan 8.240 nan 0.000 0.463 13 L N -1.215 120.072 121.223 0.106 0.000 0.970 13 L HA 0.009 4.348 4.340 -0.002 0.000 0.502 13 L C 0.831 177.756 176.870 0.091 0.000 0.795 13 L CA 0.493 55.385 54.840 0.087 0.000 1.904 13 L CB -0.370 41.730 42.059 0.068 0.000 1.304 13 L HN 0.289 nan 8.230 nan 0.000 0.394 14 E N -0.336 119.935 120.200 0.119 0.000 2.572 14 E HA 0.125 4.474 4.350 -0.002 0.000 0.220 14 E C 0.051 176.740 176.600 0.149 0.000 0.945 14 E CA -0.217 56.249 56.400 0.111 0.000 1.070 14 E CB 0.569 30.327 29.700 0.096 0.000 1.090 14 E HN 0.305 nan 8.360 nan 0.000 0.506 15 Y N 3.455 123.785 120.300 0.050 0.000 2.733 15 Y HA 0.008 4.557 4.550 -0.001 0.000 0.359 15 Y C -0.069 175.873 175.900 0.070 0.000 1.242 15 Y CA 0.072 58.206 58.100 0.057 0.000 1.715 15 Y CB -0.278 38.209 38.460 0.045 0.000 1.365 15 Y HN -0.315 nan 8.280 nan 0.000 0.488 16 K N 6.052 126.341 120.400 -0.185 0.000 2.264 16 K HA 0.387 4.706 4.320 -0.002 0.000 0.277 16 K C -1.087 175.373 176.600 -0.233 0.000 1.067 16 K CA -0.726 55.476 56.287 -0.143 0.000 0.900 16 K CB 0.615 33.178 32.500 0.105 0.000 1.124 16 K HN 0.455 nan 8.250 nan 0.000 0.469 17 V N 2.788 122.468 119.914 -0.389 0.000 2.461 17 V HA 0.269 4.388 4.120 -0.002 0.000 0.275 17 V C -0.659 175.360 176.094 -0.125 0.000 1.047 17 V CA -0.612 61.517 62.300 -0.285 0.000 0.955 17 V CB 0.035 31.673 31.823 -0.308 0.000 0.988 17 V HN 0.577 nan 8.190 nan 0.000 0.471 18 Y N 4.442 124.705 120.300 -0.061 0.000 2.333 18 Y HA 0.484 5.032 4.550 -0.002 0.000 0.324 18 Y C 0.017 175.934 175.900 0.029 0.000 1.033 18 Y CA -0.704 57.392 58.100 -0.008 0.000 1.224 18 Y CB 1.662 40.118 38.460 -0.006 0.000 1.120 18 Y HN 0.685 nan 8.280 nan 0.000 0.457 19 I N 4.377 125.016 120.570 0.114 0.000 2.575 19 I HA 0.239 4.408 4.170 -0.002 0.000 0.285 19 I C -0.428 175.775 176.117 0.143 0.000 1.085 19 I CA 0.147 61.517 61.300 0.116 0.000 1.403 19 I CB 0.874 38.919 38.000 0.075 0.000 1.409 19 I HN 0.701 nan 8.210 nan 0.000 0.557 20 E N 6.920 127.200 120.200 0.135 0.000 2.195 20 E HA 0.308 4.657 4.350 -0.002 0.000 0.271 20 E C -1.017 175.660 176.600 0.129 0.000 0.923 20 E CA -0.942 55.530 56.400 0.119 0.000 0.790 20 E CB 2.230 31.987 29.700 0.096 0.000 1.155 20 E HN 0.422 nan 8.360 nan 0.000 0.402 21 K N 3.600 124.049 120.400 0.082 0.000 2.293 21 K HA 0.137 4.456 4.320 -0.002 0.000 0.267 21 K C -0.264 176.196 176.600 -0.234 0.000 1.010 21 K CA -0.188 56.137 56.287 0.064 0.000 0.875 21 K CB 0.875 33.428 32.500 0.088 0.000 1.106 21 K HN 0.514 nan 8.250 nan 0.000 0.450 22 D N 2.828 122.719 120.400 -0.849 0.000 4.072 22 D HA -0.246 4.393 4.640 -0.002 0.000 0.146 22 D C -0.049 175.997 176.300 -0.424 0.000 0.777 22 D CA 2.548 55.852 54.000 -1.160 0.000 1.099 22 D CB -1.063 39.253 40.800 -0.807 0.000 0.497 22 D HN 0.830 nan 8.370 nan 0.000 0.483 23 G N 0.821 109.462 108.800 -0.266 0.000 3.288 23 G HA2 0.583 4.542 3.960 -0.002 0.000 0.337 23 G HA3 0.583 4.542 3.960 -0.002 0.000 0.337 23 G C -0.744 174.112 174.900 -0.073 0.000 1.142 23 G CA 0.317 45.341 45.100 -0.126 0.000 1.304 23 G HN 0.485 nan 8.290 nan 0.000 0.475 24 K N 0.874 121.245 120.400 -0.048 0.000 6.168 24 K HA -0.010 4.309 4.320 -0.002 0.000 0.774 24 K C -2.976 173.636 176.600 0.019 0.000 1.109 24 K CA -1.198 55.083 56.287 -0.009 0.000 0.933 24 K CB 0.485 32.982 32.500 -0.005 0.000 1.333 24 K HN 0.218 nan 8.250 nan 0.000 0.610 25 P HA 0.129 nan 4.420 nan 0.000 0.286 25 P C -0.597 176.764 177.300 0.102 0.000 1.278 25 P CA -0.291 62.865 63.100 0.093 0.000 0.785 25 P CB 0.580 32.343 31.700 0.104 0.000 1.269 26 V N -2.702 117.297 119.914 0.140 0.000 3.277 26 V HA 0.698 4.817 4.120 -0.002 0.000 0.313 26 V C -1.745 174.436 176.094 0.146 0.000 1.574 26 V CA 0.200 62.578 62.300 0.129 0.000 0.966 26 V CB 1.139 33.033 31.823 0.119 0.000 1.027 26 V HN 0.894 nan 8.190 nan 0.000 0.484 27 S N 0.449 116.230 115.700 0.135 0.000 2.511 27 S HA 0.730 5.199 4.470 -0.002 0.000 0.283 27 S C -0.666 174.022 174.600 0.148 0.000 1.078 27 S CA 0.177 58.459 58.200 0.135 0.000 0.994 27 S CB 0.373 63.679 63.200 0.176 0.000 1.171 27 S HN 2.197 nan 8.310 nan 0.000 0.444 28 A N 3.491 126.378 122.820 0.112 0.000 2.371 28 A HA 0.758 5.077 4.320 -0.002 0.000 0.257 28 A C 0.725 178.470 177.584 0.268 0.000 1.089 28 A CA 0.284 52.409 52.037 0.148 0.000 0.794 28 A CB -0.311 18.743 19.000 0.090 0.000 1.029 28 A HN 2.115 nan 8.150 nan 0.000 0.488 29 F N 0.181 120.179 119.950 0.080 0.000 2.571 29 F HA -0.276 4.251 4.527 -0.001 0.000 0.515 29 F C 0.631 176.726 175.800 0.491 0.000 0.532 29 F CA 2.776 60.859 58.000 0.139 0.000 1.158 29 F CB -1.356 37.682 39.000 0.064 0.000 1.848 29 F HN 0.780 nan 8.300 nan 0.000 0.266 30 H N -1.119 118.105 119.070 0.256 0.000 2.027 30 H HA 0.357 4.912 4.556 -0.001 0.000 0.209 30 H C 0.918 176.392 175.328 0.243 0.000 0.903 30 H CA 0.914 57.125 56.048 0.271 0.000 1.078 30 H CB -0.582 29.230 29.762 0.084 0.000 1.248 30 H HN 0.068 nan 8.280 nan 0.000 0.432 31 D N 1.176 121.757 120.400 0.302 0.000 2.504 31 D HA 0.117 4.756 4.640 -0.002 0.000 0.243 31 D C -0.336 176.052 176.300 0.146 0.000 1.203 31 D CA 0.365 54.480 54.000 0.190 0.000 0.847 31 D CB 0.099 40.994 40.800 0.158 0.000 0.973 31 D HN 0.129 nan 8.370 nan 0.000 0.490 32 I N 1.988 122.648 120.570 0.148 0.000 2.542 32 I HA 0.170 4.339 4.170 -0.002 0.000 0.278 32 I C -2.008 174.117 176.117 0.014 0.000 1.069 32 I CA -2.579 58.769 61.300 0.080 0.000 1.100 32 I CB 1.656 39.712 38.000 0.093 0.000 1.204 32 I HN -0.244 nan 8.210 nan 0.000 0.470 33 P HA 0.175 nan 4.420 nan 0.000 0.317 33 P C 0.592 177.800 177.300 -0.154 0.000 1.427 33 P CA 0.611 63.652 63.100 -0.099 0.000 0.820 33 P CB 1.641 33.221 31.700 -0.200 0.000 1.894 34 L N -4.206 116.892 121.223 -0.208 0.000 1.316 34 L HA 0.036 4.375 4.340 -0.002 0.000 0.075 34 L C 1.411 178.259 176.870 -0.036 0.000 1.511 34 L CA -0.095 54.613 54.840 -0.221 0.000 1.115 34 L CB -0.631 41.164 42.059 -0.441 0.000 2.255 34 L HN 0.144 nan 8.230 nan 0.000 0.443 35 Y N 1.558 121.736 120.300 -0.204 0.000 3.058 35 Y HA 0.537 5.085 4.550 -0.003 0.000 0.376 35 Y C 0.261 176.141 175.900 -0.033 0.000 1.037 35 Y CA -0.157 57.947 58.100 0.005 0.000 1.707 35 Y CB -1.102 37.294 38.460 -0.107 0.000 1.848 35 Y HN 0.102 nan 8.280 nan 0.000 0.444 36 A N 1.129 123.833 122.820 -0.193 0.000 2.318 36 A HA 0.630 4.949 4.320 -0.002 0.000 0.324 36 A C -0.458 177.052 177.584 -0.124 0.000 1.170 36 A CA -0.639 51.260 52.037 -0.230 0.000 0.810 36 A CB 0.589 19.450 19.000 -0.231 0.000 1.198 36 A HN 0.536 nan 8.150 nan 0.000 0.484 37 D N 1.279 121.606 120.400 -0.121 0.000 3.244 37 D HA -0.103 4.536 4.640 -0.002 0.000 0.195 37 D C -0.309 175.925 176.300 -0.109 0.000 1.032 37 D CA 1.215 55.153 54.000 -0.103 0.000 0.949 37 D CB -1.029 39.712 40.800 -0.099 0.000 0.805 37 D HN 1.095 nan 8.370 nan 0.000 0.398 38 K N 0.931 121.277 120.400 -0.089 0.000 3.549 38 K HA -0.238 4.080 4.320 -0.002 0.000 0.275 38 K C 0.958 177.509 176.600 -0.082 0.000 1.060 38 K CA 1.513 57.752 56.287 -0.080 0.000 0.812 38 K CB -0.964 31.485 32.500 -0.086 0.000 1.374 38 K HN 0.415 nan 8.250 nan 0.000 0.455 39 E N 0.667 120.834 120.200 -0.055 0.000 2.368 39 E HA -0.275 4.073 4.350 -0.002 0.000 0.222 39 E C 0.356 176.934 176.600 -0.037 0.000 1.099 39 E CA 2.060 58.453 56.400 -0.012 0.000 0.885 39 E CB -0.162 29.555 29.700 0.028 0.000 0.754 39 E HN 0.688 nan 8.360 nan 0.000 0.466 40 D N -0.830 119.537 120.400 -0.055 0.000 2.561 40 D HA 0.119 4.758 4.640 -0.002 0.000 0.232 40 D C 0.267 176.507 176.300 -0.100 0.000 1.198 40 D CA 0.045 54.006 54.000 -0.065 0.000 0.826 40 D CB 0.071 40.843 40.800 -0.046 0.000 0.992 40 D HN 0.251 nan 8.370 nan 0.000 0.490 41 N N -0.114 118.498 118.700 -0.148 0.000 3.192 41 N HA 0.219 4.958 4.740 -0.002 0.000 0.177 41 N C 0.263 175.569 175.510 -0.340 0.000 1.460 41 N CA -0.408 52.528 53.050 -0.190 0.000 1.146 41 N CB 1.142 39.536 38.487 -0.155 0.000 1.095 41 N HN 0.037 nan 8.380 nan 0.000 0.559 42 I N -1.859 118.443 120.570 -0.447 0.000 4.031 42 I HA 0.501 4.670 4.170 -0.002 0.000 0.263 42 I C -1.605 173.956 176.117 -0.926 0.000 1.059 42 I CA -0.459 60.288 61.300 -0.921 0.000 1.413 42 I CB 0.910 38.558 38.000 -0.587 0.000 1.218 42 I HN 0.330 nan 8.210 nan 0.000 0.398 43 F N -0.034 119.817 119.950 -0.164 0.000 2.817 43 F HA 0.531 5.057 4.527 -0.002 0.000 0.317 43 F C -1.227 174.482 175.800 -0.152 0.000 1.168 43 F CA -1.248 56.622 58.000 -0.217 0.000 0.911 43 F CB 0.379 39.162 39.000 -0.363 0.000 1.337 43 F HN 0.433 nan 8.300 nan 0.000 0.464 44 N N 1.339 120.111 118.700 0.121 0.000 2.458 44 N HA 0.726 5.465 4.740 -0.002 0.000 0.271 44 N C -0.890 174.733 175.510 0.189 0.000 1.210 44 N CA -0.677 52.437 53.050 0.106 0.000 0.978 44 N CB 1.493 39.994 38.487 0.023 0.000 1.206 44 N HN 0.931 nan 8.380 nan 0.000 0.536 45 M N -2.046 117.682 119.600 0.215 0.000 2.721 45 M HA 0.651 5.130 4.480 -0.002 0.000 0.271 45 M C -1.414 174.961 176.300 0.125 0.000 1.259 45 M CA -1.072 54.393 55.300 0.276 0.000 0.835 45 M CB 1.844 34.685 32.600 0.401 0.000 1.689 45 M HN 0.294 nan 8.290 nan 0.000 0.470 46 V N 0.575 120.543 119.914 0.090 0.000 2.881 46 V HA 0.980 5.099 4.120 -0.002 0.000 0.316 46 V C -0.716 175.403 176.094 0.043 0.000 1.070 46 V CA -0.358 61.974 62.300 0.054 0.000 0.976 46 V CB 1.504 33.357 31.823 0.050 0.000 1.038 46 V HN 1.349 nan 8.190 nan 0.000 0.446 47 V N 1.474 121.425 119.914 0.063 0.000 2.769 47 V HA 0.971 5.090 4.120 -0.002 0.000 0.312 47 V C -0.569 175.577 176.094 0.086 0.000 1.061 47 V CA -0.246 62.104 62.300 0.083 0.000 0.931 47 V CB 1.738 33.628 31.823 0.111 0.000 1.010 47 V HN 1.188 nan 8.190 nan 0.000 0.433 48 E N 5.551 125.802 120.200 0.084 0.000 3.923 48 E HA 0.507 4.856 4.350 -0.002 0.000 0.169 48 E C -0.684 175.909 176.600 -0.011 0.000 1.035 48 E CA -0.063 56.368 56.400 0.051 0.000 1.513 48 E CB 0.095 29.816 29.700 0.035 0.000 1.154 48 E HN 0.855 nan 8.360 nan 0.000 0.396 49 I N -1.534 119.023 120.570 -0.022 0.000 2.355 49 I HA 0.149 4.318 4.170 -0.002 0.000 0.225 49 I C -2.905 173.170 176.117 -0.069 0.000 1.548 49 I CA -1.588 59.601 61.300 -0.185 0.000 1.115 49 I CB 0.532 38.207 38.000 -0.543 0.000 1.643 49 I HN -0.132 nan 8.210 nan 0.000 0.422 50 P HA 0.081 nan 4.420 nan 0.000 0.269 50 P C 0.037 177.324 177.300 -0.021 0.000 1.217 50 P CA 0.162 63.263 63.100 0.002 0.000 0.783 50 P CB 0.802 32.514 31.700 0.019 0.000 0.898 51 R N 1.232 121.649 120.500 -0.139 0.000 2.811 51 R HA -0.022 4.317 4.340 -0.002 0.000 0.265 51 R C 0.078 176.256 176.300 -0.205 0.000 1.026 51 R CA 0.244 56.116 56.100 -0.381 0.000 1.142 51 R CB -0.087 29.625 30.300 -0.980 0.000 1.027 51 R HN 0.564 nan 8.270 nan 0.000 0.465 52 W N 0.594 121.840 121.300 -0.089 0.000 6.357 52 W HA -0.192 4.467 4.660 -0.001 0.000 0.428 52 W C -0.847 175.509 176.519 -0.272 0.000 1.724 52 W CA 0.660 57.848 57.345 -0.262 0.000 1.048 52 W CB -2.635 26.772 29.460 -0.088 0.000 2.943 52 W HN 0.510 nan 8.180 nan 0.000 1.407 53 T N -1.680 112.880 114.554 0.010 0.000 3.237 53 T HA 0.260 4.609 4.350 -0.002 0.000 0.319 53 T C 0.707 175.516 174.700 0.182 0.000 1.037 53 T CA -0.902 61.237 62.100 0.066 0.000 1.048 53 T CB 1.261 70.163 68.868 0.057 0.000 1.081 53 T HN 0.165 nan 8.240 nan 0.000 0.455 54 N N 0.876 119.696 118.700 0.199 0.000 2.398 54 N HA 0.156 4.894 4.740 -0.002 0.000 0.188 54 N C 0.780 176.487 175.510 0.329 0.000 1.122 54 N CA -0.109 53.136 53.050 0.324 0.000 0.866 54 N CB 0.404 39.092 38.487 0.335 0.000 0.970 54 N HN 0.741 nan 8.380 nan 0.000 0.462 55 A N 1.361 124.298 122.820 0.195 0.000 2.302 55 A HA 0.339 4.658 4.320 -0.002 0.000 0.285 55 A C 0.291 177.790 177.584 -0.140 0.000 1.105 55 A CA -0.188 51.833 52.037 -0.028 0.000 0.816 55 A CB 0.904 19.889 19.000 -0.024 0.000 1.067 55 A HN -0.013 nan 8.150 nan 0.000 0.489 56 K N 2.437 122.725 120.400 -0.187 0.000 2.613 56 K HA 0.445 4.764 4.320 -0.002 0.000 0.248 56 K C -2.025 174.489 176.600 -0.143 0.000 0.959 56 K CA -0.478 55.687 56.287 -0.203 0.000 0.855 56 K CB 0.818 33.251 32.500 -0.111 0.000 1.143 56 K HN 0.501 nan 8.250 nan 0.000 0.437 57 L N 2.581 123.731 121.223 -0.121 0.000 2.346 57 L HA 0.571 4.910 4.340 -0.002 0.000 0.274 57 L C 0.556 177.400 176.870 -0.044 0.000 1.007 57 L CA -0.652 54.151 54.840 -0.063 0.000 0.818 57 L CB 1.151 43.197 42.059 -0.021 0.000 1.284 57 L HN 0.606 nan 8.230 nan 0.000 0.424 58 E N 2.515 122.692 120.200 -0.038 0.000 2.538 58 E HA 0.676 5.025 4.350 -0.002 0.000 0.232 58 E C -0.853 175.720 176.600 -0.044 0.000 0.830 58 E CA -0.729 55.653 56.400 -0.030 0.000 0.916 58 E CB 3.136 32.819 29.700 -0.027 0.000 1.567 58 E HN 0.615 nan 8.360 nan 0.000 0.389 59 I N -1.579 118.963 120.570 -0.046 0.000 2.608 59 I HA 0.472 4.641 4.170 -0.002 0.000 0.280 59 I C -1.337 174.773 176.117 -0.012 0.000 1.186 59 I CA -0.206 61.065 61.300 -0.047 0.000 1.081 59 I CB 1.815 39.786 38.000 -0.049 0.000 1.272 59 I HN 0.308 nan 8.210 nan 0.000 0.460 60 T N 4.485 119.045 114.554 0.010 0.000 3.168 60 T HA 0.325 4.674 4.350 -0.002 0.000 0.373 60 T C -1.414 173.326 174.700 0.067 0.000 1.681 60 T CA -0.613 61.531 62.100 0.074 0.000 1.135 60 T CB 1.152 70.064 68.868 0.074 0.000 1.477 60 T HN 0.844 nan 8.240 nan 0.000 0.480 61 K N 2.627 123.082 120.400 0.092 0.000 5.422 61 K HA -0.121 4.198 4.320 -0.002 0.000 0.441 61 K C 0.035 176.668 176.600 0.056 0.000 1.132 61 K CA 0.673 57.007 56.287 0.077 0.000 1.304 61 K CB -0.566 31.979 32.500 0.075 0.000 1.710 61 K HN 0.569 nan 8.250 nan 0.000 0.405 62 E N 0.056 120.292 120.200 0.060 0.000 1.669 62 E HA -0.002 4.347 4.350 -0.002 0.000 0.205 62 E C 0.453 177.113 176.600 0.099 0.000 0.997 62 E CA 0.760 57.202 56.400 0.070 0.000 1.175 62 E CB 0.434 30.160 29.700 0.043 0.000 4.216 62 E HN 0.502 nan 8.360 nan 0.000 0.831 63 E N -1.174 119.080 120.200 0.090 0.000 2.316 63 E HA -0.056 4.293 4.350 -0.002 0.000 0.213 63 E C 0.269 176.938 176.600 0.115 0.000 0.854 63 E CA 1.332 57.800 56.400 0.113 0.000 2.215 63 E CB -1.099 28.695 29.700 0.156 0.000 3.357 63 E HN 0.051 nan 8.360 nan 0.000 0.854 64 T N 2.793 117.415 114.554 0.114 0.000 3.085 64 T HA 0.370 4.719 4.350 -0.002 0.000 0.264 64 T C -0.405 174.295 174.700 -0.000 0.000 1.019 64 T CA 0.291 62.447 62.100 0.094 0.000 0.910 64 T CB 0.212 69.178 68.868 0.163 0.000 1.059 64 T HN 0.195 nan 8.240 nan 0.000 0.542 65 L N 1.380 122.583 121.223 -0.034 0.000 0.595 65 L HA -0.162 4.177 4.340 -0.002 0.000 0.356 65 L C -0.668 176.092 176.870 -0.183 0.000 1.004 65 L CA 0.524 55.334 54.840 -0.051 0.000 1.223 65 L CB -1.845 40.241 42.059 0.046 0.000 0.049 65 L HN 0.612 nan 8.230 nan 0.000 0.097 66 N N 0.710 119.300 118.700 -0.184 0.000 2.928 66 N HA 0.618 5.357 4.740 -0.002 0.000 0.247 66 N C -2.954 172.462 175.510 -0.156 0.000 1.141 66 N CA -1.208 51.686 53.050 -0.260 0.000 0.977 66 N CB 2.273 40.428 38.487 -0.552 0.000 1.663 66 N HN 0.442 nan 8.380 nan 0.000 0.509 67 P HA 0.244 nan 4.420 nan 0.000 0.270 67 P C -0.506 176.743 177.300 -0.085 0.000 1.227 67 P CA 0.139 63.194 63.100 -0.076 0.000 0.788 67 P CB 0.953 32.628 31.700 -0.042 0.000 0.926 68 I N -1.152 119.388 120.570 -0.051 0.000 3.171 68 I HA 0.193 4.362 4.170 -0.002 0.000 0.312 68 I C 0.330 176.423 176.117 -0.040 0.000 1.402 68 I CA -0.704 60.573 61.300 -0.037 0.000 0.926 68 I CB 1.260 39.238 38.000 -0.036 0.000 1.320 68 I HN 0.179 nan 8.210 nan 0.000 0.522 69 I N 2.022 122.565 120.570 -0.046 0.000 3.282 69 I HA 0.149 4.318 4.170 -0.002 0.000 0.335 69 I C 0.251 176.313 176.117 -0.092 0.000 1.325 69 I CA -0.176 61.057 61.300 -0.111 0.000 1.156 69 I CB -0.388 37.511 38.000 -0.168 0.000 1.644 69 I HN 0.580 nan 8.210 nan 0.000 0.493 70 Q N 1.637 121.402 119.800 -0.058 0.000 2.948 70 Q HA -0.221 4.118 4.340 -0.002 0.000 0.373 70 Q C -0.148 175.830 176.000 -0.036 0.000 1.387 70 Q CA 0.821 56.603 55.803 -0.035 0.000 0.776 70 Q CB 0.345 29.067 28.738 -0.025 0.000 1.351 70 Q HN 0.520 nan 8.270 nan 0.000 0.599 71 N N -0.771 117.920 118.700 -0.015 0.000 2.761 71 N HA 0.451 5.190 4.740 -0.002 0.000 0.246 71 N C 0.097 175.608 175.510 0.001 0.000 1.512 71 N CA 0.401 53.448 53.050 -0.006 0.000 0.949 71 N CB 0.584 39.073 38.487 0.005 0.000 1.818 71 N HN 0.686 nan 8.380 nan 0.000 0.380 72 T N -0.687 113.871 114.554 0.008 0.000 5.813 72 T HA -0.066 4.283 4.350 -0.002 0.000 0.273 72 T C -0.213 174.494 174.700 0.012 0.000 2.199 72 T CA 0.118 62.223 62.100 0.008 0.000 3.766 72 T CB -0.574 68.296 68.868 0.004 0.000 0.551 72 T HN 0.313 nan 8.240 nan 0.000 0.423 73 K N 2.049 122.458 120.400 0.015 0.000 3.045 73 K HA 0.526 4.845 4.320 -0.002 0.000 0.211 73 K C 0.489 177.105 176.600 0.027 0.000 1.141 73 K CA 0.215 56.514 56.287 0.020 0.000 1.036 73 K CB 1.157 33.669 32.500 0.020 0.000 0.851 73 K HN 0.611 nan 8.250 nan 0.000 0.462 74 G N 2.946 111.761 108.800 0.026 0.000 2.274 74 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.251 74 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.251 74 G C -0.662 174.262 174.900 0.041 0.000 0.836 74 G CA 0.546 45.664 45.100 0.031 0.000 1.246 74 G HN 0.404 nan 8.290 nan 0.000 0.355 75 K N 0.285 120.710 120.400 0.042 0.000 3.189 75 K HA 0.086 4.405 4.320 -0.002 0.000 0.368 75 K C -0.413 176.213 176.600 0.042 0.000 1.185 75 K CA -1.413 54.911 56.287 0.061 0.000 0.941 75 K CB 0.155 32.703 32.500 0.080 0.000 1.325 75 K HN 0.163 nan 8.250 nan 0.000 0.411 76 L N 1.897 123.150 121.223 0.050 0.000 2.456 76 L HA 0.227 4.566 4.340 -0.002 0.000 0.272 76 L C 0.855 177.649 176.870 -0.127 0.000 1.189 76 L CA 0.507 55.294 54.840 -0.088 0.000 0.846 76 L CB -0.049 41.903 42.059 -0.178 0.000 1.111 76 L HN 0.511 nan 8.230 nan 0.000 0.475 77 R N 2.726 123.099 120.500 -0.213 0.000 2.220 77 R HA 0.265 4.604 4.340 -0.002 0.000 0.340 77 R C -1.279 174.878 176.300 -0.238 0.000 1.076 77 R CA -0.312 55.710 56.100 -0.129 0.000 0.920 77 R CB 0.111 30.366 30.300 -0.074 0.000 1.062 77 R HN 0.240 nan 8.270 nan 0.000 0.469 78 F N 3.244 123.224 119.950 0.050 0.000 2.385 78 F HA 0.211 4.737 4.527 -0.002 0.000 0.360 78 F C 0.503 176.356 175.800 0.088 0.000 1.122 78 F CA -0.556 57.488 58.000 0.073 0.000 1.090 78 F CB 1.538 40.583 39.000 0.076 0.000 1.150 78 F HN 0.082 nan 8.300 nan 0.000 0.472 79 V N 5.588 125.680 119.914 0.296 0.000 2.637 79 V HA 0.150 4.269 4.120 -0.002 0.000 0.296 79 V C 0.796 177.066 176.094 0.294 0.000 1.046 79 V CA -0.483 61.987 62.300 0.284 0.000 1.066 79 V CB 0.423 32.516 31.823 0.451 0.000 0.968 79 V HN 0.516 nan 8.190 nan 0.000 0.483 80 R N 3.314 123.937 120.500 0.205 0.000 2.861 80 R HA 0.056 4.394 4.340 -0.002 0.000 0.268 80 R C 0.467 176.988 176.300 0.368 0.000 1.027 80 R CA 0.014 56.263 56.100 0.247 0.000 1.163 80 R CB -0.137 30.198 30.300 0.058 0.000 1.060 80 R HN 0.593 nan 8.270 nan 0.000 0.483 81 N N 0.461 119.430 118.700 0.448 0.000 2.558 81 N HA 0.071 4.809 4.740 -0.002 0.000 0.281 81 N C -0.658 175.185 175.510 0.555 0.000 1.219 81 N CA -0.156 53.159 53.050 0.443 0.000 0.942 81 N CB -0.435 38.259 38.487 0.345 0.000 1.241 81 N HN 0.394 nan 8.380 nan 0.000 0.511 82 C N 0.784 120.383 119.300 0.498 0.000 1.416 82 C HA -0.233 4.226 4.460 -0.002 0.000 0.464 82 C C 2.298 177.568 174.990 0.467 0.000 1.427 82 C CA -0.047 59.225 59.018 0.423 0.000 1.718 82 C CB -1.464 26.486 27.740 0.351 0.000 3.081 82 C HN 0.621 nan 8.230 nan 0.000 0.537 83 F N 5.590 125.492 119.950 -0.080 0.000 2.021 83 F HA -0.091 4.434 4.527 -0.002 0.000 0.297 83 F C -0.737 174.566 175.800 -0.829 0.000 1.152 83 F CA 0.699 58.165 58.000 -0.889 0.000 1.201 83 F CB -1.245 36.643 39.000 -1.853 0.000 0.951 83 F HN 0.412 nan 8.300 nan 0.000 0.504 84 P HA 0.009 nan 4.420 nan 0.000 0.260 84 P C -0.992 175.882 177.300 -0.710 0.000 1.207 84 P CA 1.027 63.595 63.100 -0.888 0.000 0.780 84 P CB 0.167 31.157 31.700 -1.184 0.000 0.789 85 H N -0.330 118.894 119.070 0.256 0.000 2.797 85 H HA -0.151 4.404 4.556 -0.002 0.000 0.199 85 H C 0.167 175.836 175.328 0.569 0.000 1.351 85 H CA 0.351 56.584 56.048 0.308 0.000 0.959 85 H CB -1.490 28.324 29.762 0.086 0.000 1.446 85 H HN 0.677 nan 8.280 nan 0.000 0.337 86 H N 0.035 119.363 119.070 0.431 0.000 5.205 86 H HA 0.488 5.043 4.556 -0.002 0.000 0.189 86 H C 1.351 176.808 175.328 0.216 0.000 1.304 86 H CA 1.441 57.637 56.048 0.247 0.000 0.223 86 H CB -0.079 29.792 29.762 0.181 0.000 1.620 86 H HN 0.598 nan 8.280 nan 0.000 0.316 87 G N -0.553 108.191 108.800 -0.094 0.000 2.549 87 G HA2 0.087 4.046 3.960 -0.002 0.000 0.219 87 G HA3 0.087 4.046 3.960 -0.002 0.000 0.219 87 G C -0.676 174.222 174.900 -0.003 0.000 1.677 87 G CA 0.184 45.249 45.100 -0.058 0.000 0.929 87 G HN 0.341 nan 8.290 nan 0.000 0.549 88 Y N 0.987 121.190 120.300 -0.161 0.000 2.328 88 Y HA 0.551 5.100 4.550 -0.002 0.000 0.333 88 Y C -0.447 175.236 175.900 -0.362 0.000 0.958 88 Y CA -1.172 56.804 58.100 -0.206 0.000 1.167 88 Y CB 1.524 39.949 38.460 -0.059 0.000 1.151 88 Y HN 0.284 nan 8.280 nan 0.000 0.470 89 I N 5.049 125.250 120.570 -0.615 0.000 2.436 89 I HA 0.446 4.615 4.170 -0.002 0.000 0.289 89 I C -0.907 174.936 176.117 -0.457 0.000 1.010 89 I CA -0.149 60.759 61.300 -0.653 0.000 1.098 89 I CB 1.452 38.989 38.000 -0.771 0.000 1.266 89 I HN 1.100 nan 8.210 nan 0.000 0.434 90 H N 4.952 123.847 119.070 -0.292 0.000 4.159 90 H HA -0.121 4.434 4.556 -0.002 0.000 0.115 90 H C 0.978 176.325 175.328 0.031 0.000 0.625 90 H CA 0.742 56.735 56.048 -0.092 0.000 0.952 90 H CB -0.503 29.281 29.762 0.036 0.000 0.415 90 H HN 0.839 nan 8.280 nan 0.000 0.712 91 N N -1.361 117.462 118.700 0.206 0.000 3.651 91 N HA -0.222 4.517 4.740 -0.002 0.000 0.236 91 N C -0.572 175.156 175.510 0.363 0.000 0.234 91 N CA 1.592 54.749 53.050 0.179 0.000 3.447 91 N CB -0.615 37.932 38.487 0.099 0.000 1.309 91 N HN 0.364 nan 8.380 nan 0.000 0.255 92 Y N -1.204 119.156 120.300 0.100 0.000 2.601 92 Y HA 0.156 4.705 4.550 -0.002 0.000 0.150 92 Y C 0.609 176.504 175.900 -0.008 0.000 1.830 92 Y CA 0.454 58.596 58.100 0.070 0.000 1.384 92 Y CB -0.887 37.623 38.460 0.083 0.000 2.007 92 Y HN 0.671 nan 8.280 nan 0.000 0.277 93 G N 1.261 109.967 108.800 -0.156 0.000 3.054 93 G HA2 0.774 4.733 3.960 -0.002 0.000 0.201 93 G HA3 0.774 4.733 3.960 -0.002 0.000 0.201 93 G C -0.124 174.662 174.900 -0.190 0.000 1.694 93 G CA -0.320 44.693 45.100 -0.145 0.000 0.742 93 G HN 1.812 nan 8.290 nan 0.000 0.790 94 A N -1.649 121.005 122.820 -0.277 0.000 1.858 94 A HA 0.198 4.517 4.320 -0.002 0.000 0.234 94 A C -0.226 177.315 177.584 -0.071 0.000 2.857 94 A CA -0.696 51.212 52.037 -0.214 0.000 2.161 94 A CB -1.782 17.138 19.000 -0.133 0.000 0.238 94 A HN 0.944 nan 8.150 nan 0.000 0.968 95 F N 1.391 121.255 119.950 -0.144 0.000 2.141 95 F HA 0.046 4.572 4.527 -0.001 0.000 0.285 95 F C -1.130 174.589 175.800 -0.134 0.000 1.150 95 F CA 0.327 58.225 58.000 -0.170 0.000 0.759 95 F CB -0.888 37.951 39.000 -0.267 0.000 0.843 95 F HN 0.362 nan 8.300 nan 0.000 0.514 96 P HA -0.069 nan 4.420 nan 0.000 0.267 96 P C 0.199 177.482 177.300 -0.028 0.000 1.200 96 P CA 0.394 63.581 63.100 0.145 0.000 0.772 96 P CB 0.993 32.796 31.700 0.171 0.000 0.855 97 Q N -2.372 117.329 119.800 -0.166 0.000 2.545 97 Q HA -0.045 4.294 4.340 -0.002 0.000 0.163 97 Q C -0.400 174.651 176.000 -1.581 0.000 0.584 97 Q CA 0.703 55.587 55.803 -1.532 0.000 1.333 97 Q CB -1.641 26.677 28.738 -0.700 0.000 0.878 97 Q HN 0.576 nan 8.270 nan 0.000 1.123 98 T N -0.585 113.851 114.554 -0.196 0.000 2.888 98 T HA 0.698 5.047 4.350 -0.002 0.000 0.288 98 T C -1.549 173.621 174.700 0.784 0.000 1.063 98 T CA -0.370 61.903 62.100 0.288 0.000 1.010 98 T CB 1.975 70.909 68.868 0.110 0.000 1.214 98 T HN 0.248 nan 8.240 nan 0.000 0.533 99 W N 1.571 123.094 121.300 0.372 0.000 3.544 99 W HA 0.313 4.972 4.660 -0.001 0.000 0.326 99 W C -1.087 175.521 176.519 0.148 0.000 1.137 99 W CA -0.472 57.053 57.345 0.301 0.000 1.252 99 W CB 1.282 31.029 29.460 0.478 0.000 1.302 99 W HN 0.581 nan 8.180 nan 0.000 0.467 100 E N 3.472 123.592 120.200 -0.133 0.000 1.814 100 E HA 0.016 4.364 4.350 -0.002 0.000 0.264 100 E C -0.314 176.192 176.600 -0.157 0.000 1.179 100 E CA -0.280 56.054 56.400 -0.110 0.000 0.972 100 E CB 0.395 30.003 29.700 -0.152 0.000 1.077 100 E HN 0.198 nan 8.360 nan 0.000 0.417 101 D N 4.013 124.488 120.400 0.126 0.000 2.586 101 D HA -0.066 4.573 4.640 -0.002 0.000 0.234 101 D C -1.026 175.313 176.300 0.066 0.000 1.132 101 D CA -1.680 52.455 54.000 0.225 0.000 0.860 101 D CB 1.001 41.961 40.800 0.266 0.000 1.159 101 D HN 0.189 nan 8.370 nan 0.000 0.490 102 P HA -0.164 nan 4.420 nan 0.000 0.218 102 P C -0.444 176.880 177.300 0.041 0.000 1.148 102 P CA 1.052 64.156 63.100 0.007 0.000 0.822 102 P CB 0.050 31.767 31.700 0.028 0.000 0.784 103 N N -1.948 116.799 118.700 0.078 0.000 2.314 103 N HA 0.440 5.179 4.740 -0.002 0.000 0.304 103 N C 0.009 175.567 175.510 0.081 0.000 1.073 103 N CA -1.173 51.918 53.050 0.067 0.000 0.822 103 N CB 2.357 40.881 38.487 0.062 0.000 1.280 103 N HN -0.250 nan 8.380 nan 0.000 0.489 104 V N -0.613 119.344 119.914 0.071 0.000 0.433 104 V HA -0.231 3.888 4.120 -0.002 0.000 0.188 104 V C 0.107 176.264 176.094 0.104 0.000 2.883 104 V CA 0.721 63.070 62.300 0.081 0.000 3.881 104 V CB -1.858 30.019 31.823 0.090 0.000 1.129 104 V HN 1.156 nan 8.190 nan 0.000 1.190 105 S N 3.747 119.511 115.700 0.107 0.000 3.799 105 S HA -0.089 4.380 4.470 -0.002 0.000 0.454 105 S C 0.493 175.200 174.600 0.179 0.000 1.130 105 S CA 0.969 59.261 58.200 0.154 0.000 0.966 105 S CB -0.164 63.093 63.200 0.095 0.000 0.680 105 S HN 1.449 nan 8.310 nan 0.000 0.496 106 H N 4.152 123.285 119.070 0.105 0.000 2.639 106 H HA 0.386 4.941 4.556 -0.002 0.000 0.373 106 H C -2.618 172.773 175.328 0.104 0.000 1.372 106 H CA -1.664 54.442 56.048 0.096 0.000 1.448 106 H CB -0.695 29.126 29.762 0.098 0.000 1.544 106 H HN 0.482 nan 8.280 nan 0.000 0.615 107 P HA -0.010 nan 4.420 nan 0.000 0.263 107 P C -0.418 176.494 177.300 -0.646 0.000 1.195 107 P CA 0.558 63.429 63.100 -0.380 0.000 0.762 107 P CB 0.304 31.906 31.700 -0.164 0.000 0.799 108 E N -0.181 119.812 120.200 -0.345 0.000 2.769 108 E HA -0.092 4.257 4.350 -0.002 0.000 0.303 108 E C -0.477 175.934 176.600 -0.315 0.000 0.962 108 E CA 0.431 56.622 56.400 -0.349 0.000 0.940 108 E CB -2.589 26.971 29.700 -0.234 0.000 1.437 108 E HN 0.576 nan 8.360 nan 0.000 0.401 109 T N -0.580 113.858 114.554 -0.194 0.000 4.481 109 T HA 0.101 4.450 4.350 -0.002 0.000 0.211 109 T C 1.070 175.731 174.700 -0.065 0.000 0.923 109 T CA -0.208 61.842 62.100 -0.083 0.000 1.441 109 T CB 0.314 69.340 68.868 0.263 0.000 0.771 109 T HN 0.058 nan 8.240 nan 0.000 0.586 110 K N 1.394 121.726 120.400 -0.114 0.000 2.000 110 K HA -0.112 4.207 4.320 -0.002 0.000 0.218 110 K C 2.181 178.743 176.600 -0.065 0.000 1.053 110 K CA 1.606 57.844 56.287 -0.081 0.000 0.946 110 K CB -0.281 32.164 32.500 -0.092 0.000 0.723 110 K HN 0.445 nan 8.250 nan 0.000 0.446 111 A N 1.800 124.563 122.820 -0.095 0.000 2.326 111 A HA -0.058 4.261 4.320 -0.002 0.000 0.204 111 A C 1.052 178.602 177.584 -0.056 0.000 1.318 111 A CA 1.115 53.097 52.037 -0.091 0.000 0.799 111 A CB -1.573 17.343 19.000 -0.140 0.000 0.744 111 A HN 0.279 nan 8.150 nan 0.000 0.530 112 V N -3.239 116.663 119.914 -0.020 0.000 0.691 112 V HA -0.303 3.816 4.120 -0.002 0.000 0.092 112 V C 1.290 177.407 176.094 0.039 0.000 0.774 112 V CA 1.161 63.476 62.300 0.026 0.000 3.098 112 V CB -1.598 30.236 31.823 0.017 0.000 0.184 112 V HN 1.429 nan 8.190 nan 0.000 0.074 113 G N 0.265 109.081 108.800 0.026 0.000 2.788 113 G HA2 0.722 4.681 3.960 -0.002 0.000 0.293 113 G HA3 0.722 4.681 3.960 -0.002 0.000 0.293 113 G C -1.028 173.824 174.900 -0.079 0.000 1.305 113 G CA 0.171 45.273 45.100 0.003 0.000 1.005 113 G HN 1.219 nan 8.290 nan 0.000 0.496 114 D N -1.737 118.567 120.400 -0.160 0.000 2.726 114 D HA 0.253 4.892 4.640 -0.002 0.000 0.241 114 D C 0.122 176.138 176.300 -0.474 0.000 1.150 114 D CA -0.670 53.188 54.000 -0.237 0.000 1.089 114 D CB 0.826 41.501 40.800 -0.208 0.000 1.260 114 D HN 0.241 nan 8.370 nan 0.000 0.637 115 N N -0.399 118.003 118.700 -0.496 0.000 2.308 115 N HA 0.005 4.743 4.740 -0.002 0.000 0.224 115 N C 0.089 175.086 175.510 -0.855 0.000 1.024 115 N CA -0.143 52.423 53.050 -0.806 0.000 1.118 115 N CB -0.449 37.850 38.487 -0.314 0.000 1.399 115 N HN 0.426 nan 8.380 nan 0.000 0.594 116 N N 2.000 120.431 118.700 -0.449 0.000 1.892 116 N HA -0.148 4.591 4.740 -0.002 0.000 0.314 116 N C -1.935 173.261 175.510 -0.523 0.000 1.191 116 N CA -0.131 52.688 53.050 -0.384 0.000 0.826 116 N CB 0.398 38.743 38.487 -0.236 0.000 1.027 116 N HN 0.315 nan 8.380 nan 0.000 0.493 117 P HA -0.024 nan 4.420 nan 0.000 0.248 117 P C 0.214 177.348 177.300 -0.277 0.000 1.331 117 P CA 0.733 63.542 63.100 -0.484 0.000 0.699 117 P CB 0.505 31.837 31.700 -0.615 0.000 1.196 118 I N -0.675 119.770 120.570 -0.209 0.000 2.646 118 I HA 0.229 4.398 4.170 -0.002 0.000 0.299 118 I C -0.673 175.294 176.117 -0.250 0.000 1.036 118 I CA -0.897 60.300 61.300 -0.172 0.000 1.074 118 I CB 1.800 39.739 38.000 -0.103 0.000 1.258 118 I HN 0.010 nan 8.210 nan 0.000 0.430 119 D N 5.775 126.011 120.400 -0.275 0.000 2.249 119 D HA 0.419 5.058 4.640 -0.002 0.000 0.246 119 D C -0.718 175.286 176.300 -0.494 0.000 1.114 119 D CA 0.001 53.730 54.000 -0.453 0.000 0.854 119 D CB 1.899 42.443 40.800 -0.427 0.000 1.132 119 D HN -0.017 nan 8.370 nan 0.000 0.461 120 V N 2.712 122.249 119.914 -0.628 0.000 2.709 120 V HA 0.460 4.579 4.120 -0.002 0.000 0.308 120 V C -0.426 175.418 176.094 -0.416 0.000 1.062 120 V CA -0.846 61.115 62.300 -0.565 0.000 0.901 120 V CB 1.794 33.109 31.823 -0.848 0.000 1.003 120 V HN 0.324 nan 8.190 nan 0.000 0.425 121 L N 4.596 125.679 121.223 -0.233 0.000 2.372 121 L HA 0.601 4.940 4.340 -0.002 0.000 0.273 121 L C -0.324 176.545 176.870 -0.001 0.000 0.989 121 L CA -0.197 54.620 54.840 -0.038 0.000 0.841 121 L CB 1.673 43.741 42.059 0.015 0.000 1.225 121 L HN 0.636 nan 8.230 nan 0.000 0.414 122 Q N 4.904 124.718 119.800 0.024 0.000 2.316 122 Q HA 0.408 4.747 4.340 -0.002 0.000 0.264 122 Q C -0.608 175.406 176.000 0.023 0.000 0.987 122 Q CA -0.611 55.201 55.803 0.015 0.000 0.852 122 Q CB 2.637 31.386 28.738 0.018 0.000 1.287 122 Q HN 0.829 nan 8.270 nan 0.000 0.448 123 I N 1.938 122.497 120.570 -0.020 0.000 2.261 123 I HA 0.451 4.620 4.170 -0.002 0.000 0.285 123 I C -0.156 175.980 176.117 0.032 0.000 1.113 123 I CA -0.482 60.800 61.300 -0.030 0.000 1.377 123 I CB -0.208 37.713 38.000 -0.132 0.000 1.530 123 I HN 0.568 nan 8.210 nan 0.000 0.607 124 G N 2.976 111.796 108.800 0.033 0.000 2.355 124 G HA2 0.079 4.038 3.960 -0.002 0.000 0.276 124 G HA3 0.079 4.038 3.960 -0.002 0.000 0.276 124 G C 0.551 175.491 174.900 0.068 0.000 1.198 124 G CA -0.357 44.780 45.100 0.062 0.000 0.876 124 G HN 0.682 nan 8.290 nan 0.000 0.478 125 E N 1.421 121.682 120.200 0.101 0.000 2.086 125 E HA -0.150 4.198 4.350 -0.002 0.000 0.205 125 E C 1.127 177.773 176.600 0.077 0.000 1.027 125 E CA 1.203 57.662 56.400 0.098 0.000 0.830 125 E CB 0.037 29.795 29.700 0.097 0.000 0.751 125 E HN 0.456 nan 8.360 nan 0.000 0.456 126 T N 0.402 115.000 114.554 0.073 0.000 2.898 126 T HA 0.163 4.512 4.350 -0.002 0.000 0.301 126 T C 0.856 175.589 174.700 0.056 0.000 1.049 126 T CA -0.366 61.778 62.100 0.073 0.000 1.095 126 T CB 0.442 69.357 68.868 0.079 0.000 0.976 126 T HN 0.012 nan 8.240 nan 0.000 0.539 127 I N 1.334 121.940 120.570 0.060 0.000 3.393 127 I HA 0.224 4.393 4.170 -0.002 0.000 0.221 127 I C 1.215 177.359 176.117 0.046 0.000 1.310 127 I CA -0.471 60.850 61.300 0.035 0.000 0.936 127 I CB 0.057 38.093 38.000 0.061 0.000 1.610 127 I HN 0.635 nan 8.210 nan 0.000 0.896 128 A N 0.743 123.586 122.820 0.038 0.000 2.250 128 A HA 0.256 4.575 4.320 -0.002 0.000 0.283 128 A C -0.649 177.013 177.584 0.130 0.000 1.206 128 A CA 0.095 52.183 52.037 0.085 0.000 0.840 128 A CB 0.173 19.212 19.000 0.065 0.000 1.220 128 A HN 0.629 nan 8.150 nan 0.000 0.505 129 Y N -0.397 119.930 120.300 0.045 0.000 2.658 129 Y HA 0.244 4.794 4.550 -0.001 0.000 0.273 129 Y C 0.861 176.799 175.900 0.062 0.000 0.992 129 Y CA -0.193 57.939 58.100 0.054 0.000 1.105 129 Y CB -0.183 38.306 38.460 0.048 0.000 1.188 129 Y HN 0.693 nan 8.280 nan 0.000 0.616 130 T N 1.883 116.565 114.554 0.214 0.000 2.468 130 T HA -0.082 4.267 4.350 -0.002 0.000 0.471 130 T C 1.226 176.067 174.700 0.236 0.000 0.828 130 T CA 2.345 64.558 62.100 0.187 0.000 3.929 130 T CB -1.324 67.645 68.868 0.168 0.000 0.570 130 T HN 1.198 nan 8.240 nan 0.000 0.201 131 G N 2.156 111.070 108.800 0.191 0.000 2.201 131 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.212 131 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.212 131 G C -0.025 174.927 174.900 0.087 0.000 0.994 131 G CA 0.173 45.353 45.100 0.134 0.000 0.644 131 G HN 0.817 nan 8.290 nan 0.000 0.508 132 Q N 1.138 121.026 119.800 0.148 0.000 2.242 132 Q HA 0.340 4.679 4.340 -0.002 0.000 0.284 132 Q C 0.129 176.050 176.000 -0.132 0.000 1.130 132 Q CA 0.094 55.759 55.803 -0.229 0.000 0.940 132 Q CB 0.471 29.292 28.738 0.138 0.000 1.146 132 Q HN 0.279 nan 8.270 nan 0.000 0.388 133 V N 7.094 126.891 119.914 -0.195 0.000 2.299 133 V HA 0.140 4.259 4.120 -0.002 0.000 0.255 133 V C 0.101 176.131 176.094 -0.107 0.000 1.100 133 V CA -0.042 62.201 62.300 -0.094 0.000 0.938 133 V CB -0.102 31.677 31.823 -0.074 0.000 1.139 133 V HN 0.660 nan 8.190 nan 0.000 0.490 134 K N 3.546 123.919 120.400 -0.044 0.000 2.281 134 K HA 0.689 5.008 4.320 -0.002 0.000 0.242 134 K C -0.215 176.396 176.600 0.019 0.000 0.971 134 K CA -0.937 55.333 56.287 -0.029 0.000 0.834 134 K CB 2.211 34.710 32.500 -0.002 0.000 1.181 134 K HN 0.361 nan 8.250 nan 0.000 0.435 135 E N 0.845 121.049 120.200 0.006 0.000 3.570 135 E HA 0.327 4.676 4.350 -0.002 0.000 0.298 135 E C 0.017 176.654 176.600 0.061 0.000 1.489 135 E CA -0.846 55.569 56.400 0.025 0.000 1.457 135 E CB 0.241 29.930 29.700 -0.018 0.000 1.247 135 E HN 0.340 nan 8.360 nan 0.000 0.778 136 V N -0.917 119.022 119.914 0.042 0.000 2.357 136 V HA 0.007 4.126 4.120 -0.002 0.000 0.294 136 V C -1.720 174.385 176.094 0.018 0.000 1.753 136 V CA -0.725 61.609 62.300 0.055 0.000 0.776 136 V CB 1.156 33.050 31.823 0.119 0.000 1.284 136 V HN 0.689 nan 8.190 nan 0.000 0.343 137 K N 3.247 123.636 120.400 -0.018 0.000 2.123 137 K HA 0.870 5.189 4.320 -0.002 0.000 0.259 137 K C -0.082 176.531 176.600 0.021 0.000 0.960 137 K CA 0.051 56.279 56.287 -0.099 0.000 0.872 137 K CB 2.002 34.432 32.500 -0.117 0.000 1.079 137 K HN 1.068 nan 8.250 nan 0.000 0.440 138 A N 2.820 125.657 122.820 0.029 0.000 2.354 138 A HA 0.353 4.672 4.320 -0.002 0.000 0.269 138 A C 0.305 177.931 177.584 0.069 0.000 1.109 138 A CA -0.330 51.815 52.037 0.180 0.000 0.800 138 A CB 0.141 19.329 19.000 0.313 0.000 1.045 138 A HN 0.769 nan 8.150 nan 0.000 0.489 139 L N 2.147 123.409 121.223 0.065 0.000 3.277 139 L HA 0.423 4.762 4.340 -0.002 0.000 0.178 139 L C 1.510 178.404 176.870 0.040 0.000 1.384 139 L CA 0.326 55.178 54.840 0.019 0.000 1.254 139 L CB -0.436 41.608 42.059 -0.025 0.000 1.593 139 L HN 0.764 nan 8.230 nan 0.000 0.748 140 G N -0.487 108.335 108.800 0.037 0.000 2.705 140 G HA2 0.580 4.539 3.960 -0.002 0.000 0.299 140 G HA3 0.580 4.539 3.960 -0.002 0.000 0.299 140 G C -1.324 173.630 174.900 0.090 0.000 1.315 140 G CA -0.246 44.887 45.100 0.055 0.000 1.045 140 G HN 0.025 nan 8.290 nan 0.000 0.517 141 I N 0.228 120.868 120.570 0.116 0.000 2.644 141 I HA 0.410 4.579 4.170 -0.002 0.000 0.291 141 I C -1.041 175.211 176.117 0.225 0.000 1.180 141 I CA -0.457 60.952 61.300 0.181 0.000 1.040 141 I CB 2.019 40.159 38.000 0.234 0.000 1.255 141 I HN 0.441 nan 8.210 nan 0.000 0.422 142 M N 5.123 124.871 119.600 0.248 0.000 2.456 142 M HA 0.719 5.197 4.480 -0.002 0.000 0.324 142 M C -0.656 175.796 176.300 0.252 0.000 1.124 142 M CA -0.527 54.942 55.300 0.282 0.000 0.959 142 M CB 2.281 35.069 32.600 0.314 0.000 1.692 142 M HN 0.677 nan 8.290 nan 0.000 0.444 143 A N 4.488 127.387 122.820 0.130 0.000 2.365 143 A HA 0.903 5.222 4.320 -0.002 0.000 0.318 143 A C -1.532 175.688 177.584 -0.607 0.000 1.091 143 A CA -0.757 51.046 52.037 -0.389 0.000 0.763 143 A CB 1.015 19.528 19.000 -0.812 0.000 1.248 143 A HN 0.887 nan 8.150 nan 0.000 0.442 144 L N 0.363 121.049 121.223 -0.894 0.000 2.438 144 L HA 0.657 4.996 4.340 -0.002 0.000 0.270 144 L C -1.315 175.124 176.870 -0.718 0.000 0.972 144 L CA -0.599 53.553 54.840 -1.145 0.000 0.831 144 L CB 1.565 42.680 42.059 -1.574 0.000 1.273 144 L HN 0.510 nan 8.230 nan 0.000 0.405 145 L N 3.887 124.783 121.223 -0.545 0.000 2.270 145 L HA 0.416 4.755 4.340 -0.002 0.000 0.286 145 L C -0.858 175.834 176.870 -0.297 0.000 1.059 145 L CA -0.070 54.544 54.840 -0.377 0.000 0.839 145 L CB 0.834 42.714 42.059 -0.298 0.000 1.221 145 L HN 0.774 nan 8.230 nan 0.000 0.431 146 D N 2.586 122.819 120.400 -0.278 0.000 2.646 146 D HA 0.237 4.876 4.640 -0.002 0.000 0.245 146 D C -0.347 175.867 176.300 -0.144 0.000 1.099 146 D CA -0.633 53.249 54.000 -0.196 0.000 0.849 146 D CB 1.202 41.876 40.800 -0.209 0.000 1.448 146 D HN 0.400 nan 8.370 nan 0.000 0.489 147 E N 1.586 121.726 120.200 -0.100 0.000 2.202 147 E HA -0.224 4.125 4.350 -0.002 0.000 0.169 147 E C 0.570 177.117 176.600 -0.088 0.000 1.536 147 E CA 0.979 57.333 56.400 -0.077 0.000 0.664 147 E CB -2.552 27.113 29.700 -0.059 0.000 1.064 147 E HN 1.449 nan 8.360 nan 0.000 0.327 148 G N 1.859 110.604 108.800 -0.092 0.000 2.101 148 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.247 148 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.247 148 G C -0.346 174.493 174.900 -0.102 0.000 0.740 148 G CA 0.997 46.042 45.100 -0.092 0.000 1.130 148 G HN 0.530 nan 8.290 nan 0.000 0.342 149 E N 0.352 120.471 120.200 -0.136 0.000 2.349 149 E HA 0.156 4.505 4.350 -0.002 0.000 0.290 149 E C -0.368 176.117 176.600 -0.193 0.000 0.901 149 E CA -0.552 55.761 56.400 -0.146 0.000 0.800 149 E CB 1.273 30.883 29.700 -0.151 0.000 1.303 149 E HN 0.111 nan 8.360 nan 0.000 0.397 150 T N 2.804 117.266 114.554 -0.152 0.000 2.825 150 T HA 0.064 4.413 4.350 -0.002 0.000 0.270 150 T C -0.465 174.108 174.700 -0.212 0.000 0.919 150 T CA 0.404 62.394 62.100 -0.183 0.000 1.159 150 T CB -0.237 68.634 68.868 0.004 0.000 0.889 150 T HN 0.140 nan 8.240 nan 0.000 0.565 151 D N 2.872 123.028 120.400 -0.407 0.000 2.185 151 D HA 0.542 5.181 4.640 -0.002 0.000 0.247 151 D C -0.758 175.238 176.300 -0.506 0.000 1.027 151 D CA -0.373 53.404 54.000 -0.371 0.000 0.861 151 D CB 1.018 41.547 40.800 -0.452 0.000 1.202 151 D HN 0.470 nan 8.370 nan 0.000 0.453 152 W N 1.324 122.490 121.300 -0.224 0.000 2.975 152 W HA 0.455 5.114 4.660 -0.001 0.000 0.342 152 W C -0.286 176.128 176.519 -0.174 0.000 1.168 152 W CA -0.812 56.444 57.345 -0.147 0.000 1.141 152 W CB 1.282 30.700 29.460 -0.070 0.000 1.445 152 W HN -0.128 nan 8.180 nan 0.000 0.560 153 K N 1.427 121.929 120.400 0.170 0.000 2.376 153 K HA 0.630 4.949 4.320 -0.002 0.000 0.257 153 K C -1.059 175.585 176.600 0.074 0.000 0.939 153 K CA -0.876 55.450 56.287 0.065 0.000 0.809 153 K CB 1.545 34.120 32.500 0.126 0.000 1.121 153 K HN 0.252 nan 8.250 nan 0.000 0.425 154 V N 3.948 123.837 119.914 -0.041 0.000 2.612 154 V HA 0.510 4.629 4.120 -0.002 0.000 0.301 154 V C 0.157 176.220 176.094 -0.051 0.000 1.046 154 V CA -0.897 61.374 62.300 -0.048 0.000 0.946 154 V CB 1.785 33.488 31.823 -0.199 0.000 1.003 154 V HN 0.621 nan 8.190 nan 0.000 0.459 155 I N 3.348 123.925 120.570 0.012 0.000 2.390 155 I HA 0.675 4.843 4.170 -0.002 0.000 0.283 155 I C 0.062 176.199 176.117 0.034 0.000 1.016 155 I CA -0.164 61.137 61.300 0.002 0.000 1.151 155 I CB 1.205 39.204 38.000 -0.001 0.000 1.293 155 I HN 0.776 nan 8.210 nan 0.000 0.458 156 A N 7.782 130.612 122.820 0.016 0.000 2.413 156 A HA 0.899 5.218 4.320 -0.002 0.000 0.307 156 A C -0.920 176.681 177.584 0.029 0.000 1.087 156 A CA -0.509 51.574 52.037 0.077 0.000 0.750 156 A CB 1.767 20.852 19.000 0.142 0.000 1.296 156 A HN 0.590 nan 8.150 nan 0.000 0.423 157 I N -0.134 120.458 120.570 0.037 0.000 3.095 157 I HA 0.222 4.391 4.170 -0.002 0.000 0.310 157 I C -1.095 175.045 176.117 0.040 0.000 1.196 157 I CA -0.705 60.608 61.300 0.023 0.000 0.985 157 I CB 2.443 40.442 38.000 -0.002 0.000 1.250 157 I HN 0.656 nan 8.210 nan 0.000 0.446 158 D N 3.654 124.081 120.400 0.045 0.000 2.540 158 D HA 0.195 4.834 4.640 -0.002 0.000 0.237 158 D C 1.539 177.856 176.300 0.029 0.000 1.181 158 D CA 0.308 54.333 54.000 0.042 0.000 1.119 158 D CB -0.080 40.750 40.800 0.050 0.000 1.119 158 D HN 0.308 nan 8.370 nan 0.000 0.498 159 I N 1.262 121.840 120.570 0.013 0.000 2.440 159 I HA -0.447 3.722 4.170 -0.002 0.000 0.262 159 I C 1.867 177.985 176.117 0.003 0.000 1.117 159 I CA 1.275 62.573 61.300 -0.005 0.000 1.413 159 I CB -0.432 37.550 38.000 -0.029 0.000 1.093 159 I HN 0.513 nan 8.210 nan 0.000 0.452 160 N N 0.122 118.828 118.700 0.010 0.000 2.415 160 N HA -0.069 4.670 4.740 -0.002 0.000 0.176 160 N C 0.851 176.378 175.510 0.029 0.000 1.042 160 N CA 0.060 53.118 53.050 0.013 0.000 0.902 160 N CB -0.166 38.327 38.487 0.009 0.000 0.986 160 N HN 0.481 nan 8.380 nan 0.000 0.447 161 D N 2.802 123.226 120.400 0.041 0.000 2.357 161 D HA 0.110 4.748 4.640 -0.002 0.000 0.242 161 D C -2.201 174.139 176.300 0.067 0.000 1.153 161 D CA -1.379 52.656 54.000 0.058 0.000 0.918 161 D CB 1.403 42.247 40.800 0.073 0.000 1.181 161 D HN -0.015 nan 8.370 nan 0.000 0.435 162 P HA 0.032 nan 4.420 nan 0.000 0.270 162 P C 0.455 177.830 177.300 0.124 0.000 1.227 162 P CA -0.260 62.892 63.100 0.086 0.000 0.788 162 P CB 0.499 32.247 31.700 0.080 0.000 0.926 163 L N -2.669 118.636 121.223 0.138 0.000 4.192 163 L HA -0.273 4.066 4.340 -0.002 0.000 0.403 163 L C 1.554 178.464 176.870 0.067 0.000 1.163 163 L CA 0.745 55.688 54.840 0.171 0.000 0.937 163 L CB -2.198 40.045 42.059 0.307 0.000 2.134 163 L HN 0.528 nan 8.230 nan 0.000 0.754 164 A N 0.563 123.411 122.820 0.046 0.000 1.822 164 A HA 0.085 4.404 4.320 -0.002 0.000 0.214 164 A C -0.430 177.139 177.584 -0.025 0.000 1.245 164 A CA 1.585 53.627 52.037 0.008 0.000 0.608 164 A CB -1.417 17.589 19.000 0.009 0.000 0.896 164 A HN 0.391 nan 8.150 nan 0.000 0.457 165 P HA -0.118 nan 4.420 nan 0.000 0.234 165 P C 0.499 177.770 177.300 -0.048 0.000 1.162 165 P CA 1.162 64.247 63.100 -0.025 0.000 0.759 165 P CB -0.134 31.563 31.700 -0.005 0.000 0.813 166 K N -1.009 119.343 120.400 -0.081 0.000 2.166 166 K HA 0.078 4.397 4.320 -0.002 0.000 0.201 166 K C 0.521 176.884 176.600 -0.394 0.000 1.052 166 K CA 0.449 56.596 56.287 -0.234 0.000 0.969 166 K CB 0.002 32.341 32.500 -0.268 0.000 0.761 166 K HN 0.130 nan 8.250 nan 0.000 0.459 167 L N 1.628 122.696 121.223 -0.259 0.000 2.287 167 L HA 0.218 4.557 4.340 -0.002 0.000 0.287 167 L C 0.146 176.946 176.870 -0.117 0.000 1.022 167 L CA 0.015 54.732 54.840 -0.204 0.000 0.814 167 L CB 1.342 43.308 42.059 -0.155 0.000 1.217 167 L HN 0.240 nan 8.230 nan 0.000 0.420 168 N N -0.160 118.482 118.700 -0.095 0.000 2.073 168 N HA 0.182 4.921 4.740 -0.002 0.000 0.227 168 N C -0.854 174.631 175.510 -0.043 0.000 1.367 168 N CA -0.277 52.736 53.050 -0.063 0.000 0.775 168 N CB 0.772 39.226 38.487 -0.056 0.000 1.234 168 N HN 0.488 nan 8.380 nan 0.000 0.512 169 D N -0.537 119.837 120.400 -0.044 0.000 2.755 169 D HA 0.181 4.820 4.640 -0.002 0.000 0.277 169 D C 0.630 176.918 176.300 -0.020 0.000 1.261 169 D CA -0.577 53.411 54.000 -0.021 0.000 0.759 169 D CB 1.448 42.241 40.800 -0.012 0.000 1.279 169 D HN -0.169 nan 8.370 nan 0.000 0.420 170 I N 1.171 121.738 120.570 -0.005 0.000 2.072 170 I HA -0.242 3.927 4.170 -0.002 0.000 0.235 170 I C 2.429 178.552 176.117 0.010 0.000 1.058 170 I CA 1.438 62.737 61.300 -0.001 0.000 1.320 170 I CB -0.995 37.007 38.000 0.003 0.000 1.047 170 I HN 0.582 nan 8.210 nan 0.000 0.397 171 E N 1.763 121.972 120.200 0.015 0.000 2.239 171 E HA -0.315 4.034 4.350 -0.002 0.000 0.240 171 E C 1.180 177.813 176.600 0.056 0.000 1.079 171 E CA 2.001 58.419 56.400 0.031 0.000 0.991 171 E CB -1.651 28.065 29.700 0.027 0.000 0.863 171 E HN 0.529 nan 8.360 nan 0.000 0.491 172 D N 1.317 121.743 120.400 0.044 0.000 1.578 172 D HA -0.225 4.414 4.640 -0.002 0.000 0.352 172 D C 2.156 178.556 176.300 0.168 0.000 1.573 172 D CA 2.249 56.293 54.000 0.073 0.000 1.287 172 D CB -0.536 40.234 40.800 -0.050 0.000 2.473 172 D HN 0.152 nan 8.370 nan 0.000 0.758 173 V N 1.355 121.389 119.914 0.200 0.000 1.745 173 V HA -0.417 3.702 4.120 -0.002 0.000 0.136 173 V C 2.296 178.615 176.094 0.375 0.000 1.299 173 V CA 2.975 65.496 62.300 0.367 0.000 2.331 173 V CB -1.169 30.693 31.823 0.064 0.000 0.973 173 V HN 0.398 nan 8.190 nan 0.000 0.504 174 E N -0.271 120.052 120.200 0.205 0.000 2.200 174 E HA -0.316 4.033 4.350 -0.002 0.000 0.211 174 E C 2.075 178.776 176.600 0.169 0.000 1.048 174 E CA 2.519 59.012 56.400 0.154 0.000 0.851 174 E CB -0.348 29.411 29.700 0.098 0.000 0.747 174 E HN 0.788 nan 8.360 nan 0.000 0.462 175 K N -0.948 119.585 120.400 0.220 0.000 2.098 175 K HA -0.050 4.269 4.320 -0.002 0.000 0.203 175 K C 2.243 178.942 176.600 0.165 0.000 1.051 175 K CA 0.826 57.226 56.287 0.188 0.000 0.957 175 K CB -0.129 32.511 32.500 0.235 0.000 0.738 175 K HN 0.088 nan 8.250 nan 0.000 0.447 176 Y N -0.094 120.265 120.300 0.097 0.000 2.177 176 Y HA -0.018 4.531 4.550 -0.002 0.000 0.291 176 Y C 1.044 176.797 175.900 -0.246 0.000 1.117 176 Y CA 0.849 58.896 58.100 -0.089 0.000 1.114 176 Y CB 0.167 38.667 38.460 0.067 0.000 1.017 176 Y HN -0.098 nan 8.280 nan 0.000 0.505 177 F N 0.660 120.716 119.950 0.176 0.000 2.893 177 F HA 0.380 4.906 4.527 -0.002 0.000 0.340 177 F C -2.494 173.341 175.800 0.058 0.000 1.300 177 F CA -3.639 54.414 58.000 0.087 0.000 1.227 177 F CB -0.581 38.464 39.000 0.075 0.000 1.044 177 F HN -0.142 nan 8.300 nan 0.000 0.512 178 P HA 0.176 nan 4.420 nan 0.000 0.257 178 P C 0.951 178.308 177.300 0.095 0.000 1.359 178 P CA 1.065 64.243 63.100 0.130 0.000 1.239 178 P CB 0.266 32.018 31.700 0.087 0.000 1.549 179 G N 2.089 110.947 108.800 0.097 0.000 3.732 179 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.220 179 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.220 179 G C 0.509 175.441 174.900 0.053 0.000 0.903 179 G CA -0.231 44.907 45.100 0.064 0.000 0.896 179 G HN 0.452 nan 8.290 nan 0.000 0.685 180 L N 0.561 121.832 121.223 0.081 0.000 2.375 180 L HA 0.446 4.785 4.340 -0.002 0.000 0.215 180 L C 2.435 179.358 176.870 0.088 0.000 1.108 180 L CA 0.393 55.269 54.840 0.059 0.000 0.830 180 L CB -0.103 41.993 42.059 0.062 0.000 0.959 180 L HN 0.307 nan 8.230 nan 0.000 0.457 181 L N -0.901 120.360 121.223 0.063 0.000 1.868 181 L HA -0.154 4.184 4.340 -0.002 0.000 0.222 181 L C 2.485 179.369 176.870 0.023 0.000 1.108 181 L CA 0.415 55.278 54.840 0.038 0.000 0.822 181 L CB -0.597 41.470 42.059 0.013 0.000 0.891 181 L HN 0.071 nan 8.230 nan 0.000 0.441 182 R N 0.420 120.918 120.500 -0.005 0.000 2.228 182 R HA -0.233 4.105 4.340 -0.002 0.000 0.259 182 R C 1.939 178.265 176.300 0.043 0.000 1.183 182 R CA 1.635 57.727 56.100 -0.014 0.000 1.002 182 R CB -1.311 28.987 30.300 -0.004 0.000 0.879 182 R HN 0.578 nan 8.270 nan 0.000 0.467 183 A N -1.426 121.429 122.820 0.058 0.000 1.972 183 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 183 A C 2.062 179.738 177.584 0.154 0.000 1.169 183 A CA 2.067 54.140 52.037 0.060 0.000 0.635 183 A CB -0.434 18.540 19.000 -0.043 0.000 0.810 183 A HN 0.419 nan 8.150 nan 0.000 0.446 184 T N -0.480 114.209 114.554 0.226 0.000 2.901 184 T HA -0.025 4.324 4.350 -0.002 0.000 0.252 184 T C 1.344 176.236 174.700 0.321 0.000 1.035 184 T CA 0.733 63.077 62.100 0.407 0.000 1.142 184 T CB -0.369 68.669 68.868 0.283 0.000 0.869 184 T HN 0.408 nan 8.240 nan 0.000 0.442 185 D N 1.692 122.119 120.400 0.046 0.000 2.564 185 D HA -0.163 4.476 4.640 -0.002 0.000 0.209 185 D C 2.050 178.447 176.300 0.162 0.000 1.075 185 D CA 1.360 55.167 54.000 -0.322 0.000 0.922 185 D CB -0.394 40.164 40.800 -0.404 0.000 1.186 185 D HN 0.361 nan 8.370 nan 0.000 0.487 186 E N 0.100 120.379 120.200 0.133 0.000 1.949 186 E HA -0.186 4.163 4.350 -0.002 0.000 0.205 186 E C 2.029 178.763 176.600 0.223 0.000 0.957 186 E CA 0.816 57.336 56.400 0.201 0.000 0.886 186 E CB -1.075 28.715 29.700 0.149 0.000 0.824 186 E HN 0.660 nan 8.360 nan 0.000 0.555 187 W N 0.734 122.099 121.300 0.109 0.000 1.817 187 W HA -0.389 4.270 4.660 -0.002 0.000 0.327 187 W C 1.429 177.968 176.519 0.033 0.000 1.539 187 W CA 1.775 59.158 57.345 0.063 0.000 1.855 187 W CB -1.366 28.081 29.460 -0.023 0.000 0.997 187 W HN 0.133 nan 8.180 nan 0.000 0.499 188 F N 1.214 120.880 119.950 -0.473 0.000 2.118 188 F HA -0.013 4.513 4.527 -0.002 0.000 0.293 188 F C 2.907 178.596 175.800 -0.185 0.000 1.102 188 F CA 2.426 60.008 58.000 -0.697 0.000 1.247 188 F CB -1.096 37.648 39.000 -0.427 0.000 1.017 188 F HN -0.210 nan 8.300 nan 0.000 0.475 189 R N 1.103 121.710 120.500 0.179 0.000 2.127 189 R HA -0.189 4.150 4.340 -0.002 0.000 0.228 189 R C 2.279 178.673 176.300 0.156 0.000 1.125 189 R CA 2.226 58.423 56.100 0.162 0.000 0.904 189 R CB -1.758 28.621 30.300 0.131 0.000 0.831 189 R HN 0.415 nan 8.270 nan 0.000 0.431 190 I N 0.121 120.768 120.570 0.128 0.000 2.479 190 I HA -0.305 3.864 4.170 -0.002 0.000 0.258 190 I C 2.534 178.704 176.117 0.089 0.000 1.165 190 I CA 1.644 63.007 61.300 0.104 0.000 1.422 190 I CB -0.660 37.418 38.000 0.129 0.000 1.087 190 I HN 0.278 nan 8.210 nan 0.000 0.441 191 Y N 2.616 122.883 120.300 -0.056 0.000 2.241 191 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 191 Y C 2.164 178.033 175.900 -0.052 0.000 1.166 191 Y CA 1.845 59.880 58.100 -0.109 0.000 1.203 191 Y CB -0.362 37.851 38.460 -0.411 0.000 0.977 191 Y HN 0.124 nan 8.280 nan 0.000 0.529 192 K N 0.427 120.564 120.400 -0.437 0.000 2.242 192 K HA 0.052 4.371 4.320 -0.002 0.000 0.200 192 K C 1.906 178.352 176.600 -0.256 0.000 1.050 192 K CA 0.725 56.694 56.287 -0.530 0.000 0.981 192 K CB 0.113 32.486 32.500 -0.212 0.000 0.795 192 K HN 0.252 nan 8.250 nan 0.000 0.477 193 I N 2.609 123.102 120.570 -0.127 0.000 2.633 193 I HA -0.234 3.935 4.170 -0.002 0.000 0.205 193 I C -1.315 174.708 176.117 -0.156 0.000 0.922 193 I CA 1.234 62.482 61.300 -0.085 0.000 1.249 193 I CB -2.630 35.358 38.000 -0.019 0.000 0.958 193 I HN 0.048 nan 8.210 nan 0.000 0.364 194 P HA 0.008 nan 4.420 nan 0.000 0.240 194 P C -0.225 176.828 177.300 -0.412 0.000 1.594 194 P CA 1.227 64.048 63.100 -0.465 0.000 1.184 194 P CB 0.025 31.198 31.700 -0.878 0.000 1.915 195 D N 0.240 120.486 120.400 -0.257 0.000 1.999 195 D HA 0.044 4.683 4.640 -0.002 0.000 0.758 195 D C 1.236 177.460 176.300 -0.126 0.000 0.564 195 D CA 1.128 55.011 54.000 -0.195 0.000 1.286 195 D CB -0.246 40.412 40.800 -0.238 0.000 1.248 195 D HN 0.298 nan 8.370 nan 0.000 0.365 196 G N 1.033 109.765 108.800 -0.114 0.000 2.318 196 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.172 196 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.172 196 G C 0.040 174.901 174.900 -0.066 0.000 1.002 196 G CA -0.211 44.846 45.100 -0.070 0.000 0.697 196 G HN 0.134 nan 8.290 nan 0.000 0.483 197 K N 2.050 122.394 120.400 -0.094 0.000 2.367 197 K HA 0.394 4.713 4.320 -0.002 0.000 0.263 197 K C -1.756 174.812 176.600 -0.053 0.000 1.000 197 K CA -1.991 54.253 56.287 -0.072 0.000 0.891 197 K CB 2.814 35.260 32.500 -0.091 0.000 1.117 197 K HN 0.079 nan 8.250 nan 0.000 0.443 198 P HA -0.202 nan 4.420 nan 0.000 0.224 198 P C -0.211 177.095 177.300 0.011 0.000 1.268 198 P CA 0.809 63.906 63.100 -0.006 0.000 0.686 198 P CB 0.198 31.897 31.700 -0.001 0.000 0.830 199 E N -0.762 119.450 120.200 0.019 0.000 2.790 199 E HA 0.310 4.659 4.350 -0.002 0.000 0.256 199 E C 0.694 177.308 176.600 0.023 0.000 1.246 199 E CA -0.774 55.648 56.400 0.037 0.000 1.041 199 E CB 0.796 30.519 29.700 0.038 0.000 1.272 199 E HN 0.219 nan 8.360 nan 0.000 0.603 200 N N -0.906 117.806 118.700 0.020 0.000 3.251 200 N HA 0.023 4.762 4.740 -0.002 0.000 0.227 200 N C -0.907 174.571 175.510 -0.053 0.000 1.084 200 N CA -0.235 52.792 53.050 -0.039 0.000 1.167 200 N CB 0.754 39.187 38.487 -0.091 0.000 1.548 200 N HN 0.413 nan 8.380 nan 0.000 0.592 201 Q N 0.350 120.137 119.800 -0.022 0.000 1.897 201 Q HA -0.049 4.290 4.340 -0.002 0.000 0.262 201 Q C -1.672 174.299 176.000 -0.048 0.000 0.620 201 Q CA -0.136 55.666 55.803 -0.001 0.000 0.387 201 Q CB -1.280 27.437 28.738 -0.035 0.000 0.451 201 Q HN 0.269 nan 8.270 nan 0.000 0.319 202 F N 1.455 121.348 119.950 -0.096 0.000 2.545 202 F HA 0.313 4.838 4.527 -0.002 0.000 0.348 202 F C 1.438 177.156 175.800 -0.136 0.000 1.163 202 F CA 1.135 59.059 58.000 -0.126 0.000 1.331 202 F CB 0.541 39.497 39.000 -0.074 0.000 1.138 202 F HN 0.661 nan 8.300 nan 0.000 0.602 203 A N 2.784 125.555 122.820 -0.083 0.000 2.398 203 A HA 0.259 4.578 4.320 -0.002 0.000 0.264 203 A C 0.018 177.611 177.584 0.015 0.000 1.564 203 A CA -0.597 51.340 52.037 -0.167 0.000 0.828 203 A CB -0.621 18.133 19.000 -0.410 0.000 1.444 203 A HN 0.728 nan 8.150 nan 0.000 0.565 204 F N 0.042 119.938 119.950 -0.091 0.000 2.350 204 F HA -0.266 4.259 4.527 -0.002 0.000 0.155 204 F C 1.475 177.258 175.800 -0.028 0.000 1.043 204 F CA 0.849 58.815 58.000 -0.058 0.000 0.794 204 F CB -1.573 37.382 39.000 -0.075 0.000 0.678 204 F HN 0.594 nan 8.300 nan 0.000 0.816 205 S N -1.139 114.629 115.700 0.114 0.000 2.427 205 S HA -0.368 4.101 4.470 -0.002 0.000 0.239 205 S C 1.551 176.198 174.600 0.078 0.000 1.316 205 S CA 2.159 60.404 58.200 0.075 0.000 1.695 205 S CB -1.248 61.995 63.200 0.072 0.000 2.284 205 S HN 1.919 nan 8.310 nan 0.000 0.684 206 G N 0.759 109.630 108.800 0.118 0.000 2.276 206 G HA2 0.009 3.968 3.960 -0.002 0.000 0.177 206 G HA3 0.009 3.968 3.960 -0.002 0.000 0.177 206 G C -0.532 174.384 174.900 0.027 0.000 1.017 206 G CA 0.265 45.424 45.100 0.099 0.000 0.750 206 G HN 0.942 nan 8.290 nan 0.000 0.506 207 E N 0.271 120.511 120.200 0.066 0.000 2.222 207 E HA 0.813 5.162 4.350 -0.002 0.000 0.272 207 E C 0.062 176.655 176.600 -0.012 0.000 0.982 207 E CA -0.398 55.996 56.400 -0.009 0.000 0.842 207 E CB 2.120 31.794 29.700 -0.045 0.000 1.144 207 E HN 0.756 nan 8.360 nan 0.000 0.397 208 A N 2.265 125.051 122.820 -0.056 0.000 2.330 208 A HA 0.539 4.858 4.320 -0.002 0.000 0.329 208 A C -0.479 177.021 177.584 -0.141 0.000 1.135 208 A CA -0.932 51.078 52.037 -0.044 0.000 0.817 208 A CB 1.218 20.231 19.000 0.022 0.000 1.269 208 A HN 0.517 nan 8.150 nan 0.000 0.469 209 K N 0.715 121.013 120.400 -0.170 0.000 2.646 209 K HA 0.362 4.681 4.320 -0.002 0.000 0.270 209 K C 0.293 176.886 176.600 -0.011 0.000 1.026 209 K CA -0.499 55.680 56.287 -0.179 0.000 1.043 209 K CB 0.185 32.494 32.500 -0.320 0.000 1.383 209 K HN 0.871 nan 8.250 nan 0.000 0.513 210 N N 0.481 119.209 118.700 0.047 0.000 2.823 210 N HA 0.109 4.848 4.740 -0.002 0.000 0.324 210 N C 0.871 176.436 175.510 0.093 0.000 1.336 210 N CA -0.608 52.476 53.050 0.057 0.000 0.861 210 N CB 0.595 39.106 38.487 0.041 0.000 1.157 210 N HN 0.374 nan 8.380 nan 0.000 0.585 211 K N 0.627 121.066 120.400 0.065 0.000 2.063 211 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 211 K C 1.304 177.947 176.600 0.072 0.000 1.048 211 K CA 1.245 57.572 56.287 0.067 0.000 0.928 211 K CB -0.016 32.504 32.500 0.034 0.000 0.713 211 K HN 0.245 nan 8.250 nan 0.000 0.442 212 K N 0.315 120.754 120.400 0.064 0.000 2.059 212 K HA -0.228 4.091 4.320 -0.002 0.000 0.212 212 K C 2.171 178.792 176.600 0.034 0.000 1.050 212 K CA 1.780 58.091 56.287 0.041 0.000 0.927 212 K CB -0.834 31.695 32.500 0.048 0.000 0.714 212 K HN 0.351 nan 8.250 nan 0.000 0.447 213 Y N 0.827 121.120 120.300 -0.013 0.000 2.373 213 Y HA -0.127 4.422 4.550 -0.001 0.000 0.293 213 Y C 2.330 178.191 175.900 -0.065 0.000 1.129 213 Y CA 1.039 59.123 58.100 -0.028 0.000 1.226 213 Y CB -0.082 38.386 38.460 0.014 0.000 1.000 213 Y HN 0.131 nan 8.280 nan 0.000 0.549 214 A N -0.191 122.710 122.820 0.135 0.000 1.840 214 A HA -0.125 4.194 4.320 -0.002 0.000 0.214 214 A C 2.221 179.833 177.584 0.048 0.000 1.198 214 A CA 1.246 53.339 52.037 0.093 0.000 0.608 214 A CB -1.071 18.011 19.000 0.135 0.000 0.839 214 A HN 0.416 nan 8.150 nan 0.000 0.443 215 L N -0.326 120.935 121.223 0.064 0.000 1.997 215 L HA -0.289 4.050 4.340 -0.002 0.000 0.216 215 L C 2.297 179.146 176.870 -0.035 0.000 1.074 215 L CA 2.157 57.033 54.840 0.059 0.000 0.763 215 L CB -0.714 41.367 42.059 0.036 0.000 0.890 215 L HN 0.402 nan 8.230 nan 0.000 0.434 216 D N -0.315 120.025 120.400 -0.100 0.000 2.078 216 D HA -0.193 4.446 4.640 -0.002 0.000 0.193 216 D C 1.958 178.115 176.300 -0.238 0.000 0.990 216 D CA 0.975 54.867 54.000 -0.180 0.000 0.827 216 D CB -0.188 40.453 40.800 -0.264 0.000 0.975 216 D HN 0.128 nan 8.370 nan 0.000 0.451 217 I N 0.857 121.246 120.570 -0.301 0.000 2.264 217 I HA -0.176 3.992 4.170 -0.002 0.000 0.248 217 I C 2.146 178.087 176.117 -0.293 0.000 1.111 217 I CA 0.839 61.873 61.300 -0.443 0.000 1.382 217 I CB -0.386 37.254 38.000 -0.601 0.000 1.060 217 I HN 0.047 nan 8.210 nan 0.000 0.418 218 I N -0.638 119.835 120.570 -0.163 0.000 2.500 218 I HA -0.259 3.910 4.170 -0.002 0.000 0.252 218 I C 2.418 178.437 176.117 -0.163 0.000 1.142 218 I CA 0.840 62.069 61.300 -0.118 0.000 1.451 218 I CB -0.140 37.821 38.000 -0.065 0.000 1.093 218 I HN 0.182 nan 8.210 nan 0.000 0.430 219 K N 0.594 120.910 120.400 -0.141 0.000 1.991 219 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 219 K C 1.919 178.461 176.600 -0.096 0.000 1.045 219 K CA 1.319 57.531 56.287 -0.126 0.000 0.937 219 K CB -0.156 32.280 32.500 -0.107 0.000 0.720 219 K HN 0.146 nan 8.250 nan 0.000 0.438 220 E N 0.681 120.809 120.200 -0.120 0.000 2.510 220 E HA -0.148 4.201 4.350 -0.002 0.000 0.202 220 E C 1.268 177.835 176.600 -0.054 0.000 1.072 220 E CA 1.038 57.382 56.400 -0.093 0.000 0.883 220 E CB 0.030 29.642 29.700 -0.146 0.000 0.818 220 E HN 0.153 nan 8.360 nan 0.000 0.548 221 T N -0.957 113.564 114.554 -0.056 0.000 2.939 221 T HA -0.088 4.261 4.350 -0.002 0.000 0.254 221 T C 1.667 176.431 174.700 0.105 0.000 1.041 221 T CA 1.312 63.413 62.100 0.002 0.000 1.142 221 T CB -0.288 68.551 68.868 -0.050 0.000 0.874 221 T HN 0.500 nan 8.240 nan 0.000 0.452 222 H N 1.123 120.165 119.070 -0.048 0.000 2.333 222 H HA 0.170 4.724 4.556 -0.002 0.000 0.302 222 H C 2.444 177.885 175.328 0.188 0.000 1.075 222 H CA 1.830 57.856 56.048 -0.035 0.000 1.348 222 H CB -0.315 29.303 29.762 -0.238 0.000 1.393 222 H HN 0.227 nan 8.280 nan 0.000 0.509 223 N N -0.085 118.681 118.700 0.111 0.000 2.037 223 N HA -0.238 4.501 4.740 -0.002 0.000 0.196 223 N C 2.185 177.743 175.510 0.080 0.000 1.034 223 N CA 1.937 55.029 53.050 0.070 0.000 0.861 223 N CB -0.438 38.069 38.487 0.033 0.000 1.039 223 N HN 0.530 nan 8.380 nan 0.000 0.427 224 S N -0.343 115.425 115.700 0.114 0.000 2.419 224 S HA -0.188 4.281 4.470 -0.002 0.000 0.235 224 S C 1.710 176.434 174.600 0.207 0.000 1.019 224 S CA 1.221 59.511 58.200 0.149 0.000 0.982 224 S CB -0.656 62.655 63.200 0.185 0.000 0.789 224 S HN 0.649 nan 8.310 nan 0.000 0.490 225 W N 1.363 122.662 121.300 -0.001 0.000 2.640 225 W HA 0.284 4.943 4.660 -0.003 0.000 0.268 225 W C 1.969 178.353 176.519 -0.225 0.000 1.263 225 W CA 0.207 57.540 57.345 -0.021 0.000 1.344 225 W CB 0.158 29.693 29.460 0.125 0.000 1.093 225 W HN 0.088 nan 8.180 nan 0.000 0.603 226 K N 0.683 121.166 120.400 0.140 0.000 1.991 226 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 226 K C 1.867 178.298 176.600 -0.282 0.000 1.045 226 K CA 1.687 57.858 56.287 -0.192 0.000 0.937 226 K CB -0.657 31.861 32.500 0.031 0.000 0.720 226 K HN 0.266 nan 8.250 nan 0.000 0.438 227 Q N 0.900 120.617 119.800 -0.137 0.000 2.522 227 Q HA -0.134 4.205 4.340 -0.002 0.000 0.216 227 Q C 1.907 177.790 176.000 -0.196 0.000 0.986 227 Q CA 0.609 56.334 55.803 -0.130 0.000 0.901 227 Q CB -0.123 28.577 28.738 -0.064 0.000 0.954 227 Q HN 0.267 nan 8.270 nan 0.000 0.502 228 L N -0.166 120.876 121.223 -0.303 0.000 2.130 228 L HA -0.048 4.290 4.340 -0.002 0.000 0.200 228 L C 1.951 178.549 176.870 -0.453 0.000 1.075 228 L CA 0.634 55.249 54.840 -0.374 0.000 0.768 228 L CB 0.008 41.785 42.059 -0.469 0.000 0.933 228 L HN 0.152 nan 8.230 nan 0.000 0.451 229 I N 0.403 120.590 120.570 -0.640 0.000 2.147 229 I HA -0.429 3.740 4.170 -0.002 0.000 0.245 229 I C 2.692 178.584 176.117 -0.375 0.000 1.059 229 I CA 1.241 62.173 61.300 -0.613 0.000 1.320 229 I CB -1.362 36.213 38.000 -0.710 0.000 1.021 229 I HN 0.410 nan 8.210 nan 0.000 0.415 230 A N 0.355 122.997 122.820 -0.298 0.000 1.853 230 A HA -0.312 4.007 4.320 -0.002 0.000 0.255 230 A C 1.982 179.458 177.584 -0.180 0.000 2.273 230 A CA 3.638 55.556 52.037 -0.198 0.000 0.797 230 A CB -1.420 17.483 19.000 -0.162 0.000 0.844 230 A HN 0.751 nan 8.150 nan 0.000 0.520 231 G N -3.451 105.235 108.800 -0.190 0.000 2.684 231 G HA2 0.081 4.040 3.960 -0.002 0.000 0.107 231 G HA3 0.081 4.040 3.960 -0.002 0.000 0.107 231 G C 0.843 175.653 174.900 -0.151 0.000 1.201 231 G CA 0.514 45.519 45.100 -0.158 0.000 1.113 231 G HN 0.352 nan 8.290 nan 0.000 0.356 232 K N 1.310 121.639 120.400 -0.118 0.000 2.323 232 K HA 0.279 4.598 4.320 -0.002 0.000 0.197 232 K C 2.404 178.939 176.600 -0.108 0.000 1.043 232 K CA 0.806 57.031 56.287 -0.102 0.000 0.997 232 K CB 0.124 32.580 32.500 -0.073 0.000 0.807 232 K HN 0.275 nan 8.250 nan 0.000 0.497 233 S N 1.572 117.202 115.700 -0.115 0.000 2.331 233 S HA -0.256 4.213 4.470 -0.002 0.000 0.358 233 S C 0.849 175.391 174.600 -0.097 0.000 1.150 233 S CA 1.664 59.799 58.200 -0.108 0.000 1.766 233 S CB -0.747 62.370 63.200 -0.139 0.000 1.490 233 S HN 0.338 nan 8.310 nan 0.000 0.490 234 S N 2.092 117.713 115.700 -0.132 0.000 2.533 234 S HA 0.094 4.563 4.470 -0.002 0.000 0.282 234 S C 0.549 175.100 174.600 -0.081 0.000 1.304 234 S CA -0.349 57.784 58.200 -0.113 0.000 1.063 234 S CB 0.593 63.672 63.200 -0.202 0.000 0.881 234 S HN 0.306 nan 8.310 nan 0.000 0.493 235 D N 1.603 121.980 120.400 -0.038 0.000 2.371 235 D HA 0.029 4.668 4.640 -0.002 0.000 0.221 235 D C -0.157 176.134 176.300 -0.014 0.000 0.986 235 D CA 0.727 54.713 54.000 -0.022 0.000 0.899 235 D CB 0.142 40.941 40.800 -0.002 0.000 0.902 235 D HN 0.322 nan 8.370 nan 0.000 0.530 236 S N 0.203 115.893 115.700 -0.016 0.000 2.389 236 S HA 0.263 4.732 4.470 -0.002 0.000 0.201 236 S C -0.103 174.469 174.600 -0.046 0.000 1.422 236 S CA -0.732 57.472 58.200 0.008 0.000 1.216 236 S CB 1.238 64.483 63.200 0.076 0.000 1.130 236 S HN -0.049 nan 8.310 nan 0.000 0.465 237 K N 2.159 122.510 120.400 -0.081 0.000 2.385 237 K HA 0.292 4.611 4.320 -0.002 0.000 0.229 237 K C 0.450 177.015 176.600 -0.058 0.000 1.089 237 K CA -0.345 55.854 56.287 -0.147 0.000 1.060 237 K CB 0.822 33.218 32.500 -0.173 0.000 1.698 237 K HN 0.598 nan 8.250 nan 0.000 0.469 238 G N 4.601 113.409 108.800 0.014 0.000 3.058 238 G HA2 0.451 4.410 3.960 -0.002 0.000 0.316 238 G HA3 0.451 4.410 3.960 -0.002 0.000 0.316 238 G C 0.033 174.996 174.900 0.106 0.000 0.951 238 G CA -0.174 44.968 45.100 0.069 0.000 1.535 238 G HN 0.505 nan 8.290 nan 0.000 0.500 239 I N -2.392 118.217 120.570 0.065 0.000 2.298 239 I HA 0.240 4.409 4.170 -0.002 0.000 0.315 239 I C -2.049 174.106 176.117 0.063 0.000 2.427 239 I CA -1.003 60.355 61.300 0.097 0.000 0.946 239 I CB 1.541 39.646 38.000 0.175 0.000 1.762 239 I HN 0.030 nan 8.210 nan 0.000 0.688 240 D N 1.682 122.132 120.400 0.083 0.000 2.317 240 D HA 0.496 5.135 4.640 -0.002 0.000 0.234 240 D C 0.395 176.812 176.300 0.195 0.000 1.112 240 D CA -0.230 53.824 54.000 0.091 0.000 0.840 240 D CB 1.900 42.752 40.800 0.086 0.000 1.078 240 D HN 0.381 nan 8.370 nan 0.000 0.486 241 L N 1.605 122.911 121.223 0.140 0.000 2.253 241 L HA 0.005 4.344 4.340 -0.002 0.000 0.205 241 L C 1.129 177.979 176.870 -0.034 0.000 1.078 241 L CA 0.413 55.267 54.840 0.024 0.000 0.805 241 L CB -0.903 41.002 42.059 -0.257 0.000 0.963 241 L HN 0.362 nan 8.230 nan 0.000 0.459 242 T N 2.410 116.978 114.554 0.025 0.000 2.343 242 T HA -0.130 4.219 4.350 -0.002 0.000 0.183 242 T C -0.009 174.733 174.700 0.070 0.000 1.034 242 T CA 0.491 62.617 62.100 0.043 0.000 1.198 242 T CB -0.605 68.307 68.868 0.074 0.000 0.977 242 T HN 0.207 nan 8.240 nan 0.000 0.433 243 N N 1.479 120.206 118.700 0.045 0.000 2.519 243 N HA 0.296 5.035 4.740 -0.002 0.000 0.291 243 N C 0.359 175.963 175.510 0.157 0.000 1.107 243 N CA -0.728 52.359 53.050 0.063 0.000 0.904 243 N CB 1.910 40.353 38.487 -0.073 0.000 1.500 243 N HN 0.485 nan 8.380 nan 0.000 0.510 244 V N 0.633 120.679 119.914 0.220 0.000 3.646 244 V HA 0.118 4.237 4.120 -0.002 0.000 0.277 244 V C 0.802 176.885 176.094 -0.018 0.000 1.274 244 V CA 1.083 63.638 62.300 0.424 0.000 1.164 244 V CB -0.814 31.233 31.823 0.374 0.000 0.926 244 V HN 0.724 nan 8.190 nan 0.000 0.442 245 T N -1.366 113.132 114.554 -0.093 0.000 3.134 245 T HA 0.509 4.858 4.350 -0.002 0.000 0.260 245 T C -0.001 174.569 174.700 -0.217 0.000 1.027 245 T CA -0.066 61.953 62.100 -0.134 0.000 0.913 245 T CB -0.092 68.775 68.868 -0.002 0.000 1.046 245 T HN 0.363 nan 8.240 nan 0.000 0.553 246 L N 1.737 122.738 121.223 -0.370 0.000 2.457 246 L HA 0.366 4.705 4.340 -0.002 0.000 0.259 246 L C -2.281 174.336 176.870 -0.421 0.000 1.377 246 L CA -1.415 53.245 54.840 -0.300 0.000 0.887 246 L CB 1.851 43.816 42.059 -0.158 0.000 1.085 246 L HN -0.198 nan 8.230 nan 0.000 0.509 247 P HA -0.097 nan 4.420 nan 0.000 0.261 247 P C -0.141 177.130 177.300 -0.048 0.000 1.288 247 P CA 0.845 63.707 63.100 -0.396 0.000 0.751 247 P CB 0.230 31.761 31.700 -0.283 0.000 1.103 248 D N -0.281 120.061 120.400 -0.096 0.000 2.788 248 D HA 0.145 4.784 4.640 -0.002 0.000 0.289 248 D C -0.378 175.882 176.300 -0.067 0.000 1.340 248 D CA 0.240 54.207 54.000 -0.056 0.000 0.831 248 D CB 0.779 41.540 40.800 -0.066 0.000 1.103 248 D HN 0.045 nan 8.370 nan 0.000 0.476 249 T N 0.967 115.497 114.554 -0.039 0.000 3.071 249 T HA 0.199 4.548 4.350 -0.002 0.000 0.311 249 T C -2.497 172.193 174.700 -0.017 0.000 1.042 249 T CA -1.045 61.013 62.100 -0.069 0.000 1.028 249 T CB 2.725 71.512 68.868 -0.135 0.000 1.068 249 T HN -0.179 nan 8.240 nan 0.000 0.451 250 P HA 0.042 nan 4.420 nan 0.000 0.311 250 P C 0.488 177.772 177.300 -0.027 0.000 1.543 250 P CA 0.354 63.437 63.100 -0.028 0.000 0.766 250 P CB -0.981 30.692 31.700 -0.045 0.000 1.711 251 T N -6.253 108.298 114.554 -0.005 0.000 3.594 251 T HA -0.003 4.346 4.350 -0.002 0.000 0.315 251 T C -0.058 174.688 174.700 0.077 0.000 0.912 251 T CA -0.326 61.775 62.100 0.000 0.000 0.985 251 T CB -0.911 67.924 68.868 -0.054 0.000 1.201 251 T HN -0.051 nan 8.240 nan 0.000 0.569 252 Y N 2.932 123.200 120.300 -0.053 0.000 2.623 252 Y HA 0.629 5.177 4.550 -0.004 0.000 0.341 252 Y C 0.382 176.270 175.900 -0.020 0.000 1.292 252 Y CA -1.878 56.200 58.100 -0.036 0.000 1.840 252 Y CB -0.372 38.066 38.460 -0.036 0.000 1.865 252 Y HN 0.225 nan 8.280 nan 0.000 0.440 253 S N 4.742 120.447 115.700 0.009 0.000 3.700 253 S HA 0.114 4.583 4.470 -0.002 0.000 0.192 253 S C 1.355 175.914 174.600 -0.069 0.000 1.430 253 S CA -0.586 57.547 58.200 -0.111 0.000 0.999 253 S CB -0.450 62.726 63.200 -0.039 0.000 1.411 253 S HN 0.786 nan 8.310 nan 0.000 0.491 254 K N 1.742 122.037 120.400 -0.175 0.000 2.589 254 K HA -0.066 4.253 4.320 -0.002 0.000 0.195 254 K C 1.201 177.789 176.600 -0.020 0.000 1.042 254 K CA 1.022 57.317 56.287 0.012 0.000 0.940 254 K CB -0.239 32.292 32.500 0.052 0.000 0.776 254 K HN 0.609 nan 8.250 nan 0.000 0.487 255 A N -0.320 122.465 122.820 -0.058 0.000 2.308 255 A HA 0.274 4.593 4.320 -0.002 0.000 0.217 255 A C 1.602 179.179 177.584 -0.012 0.000 1.216 255 A CA 0.454 52.468 52.037 -0.039 0.000 0.864 255 A CB 0.164 19.128 19.000 -0.061 0.000 0.902 255 A HN 0.318 nan 8.150 nan 0.000 0.499 256 A N -0.368 122.458 122.820 0.010 0.000 2.259 256 A HA 0.298 4.617 4.320 -0.002 0.000 0.208 256 A C 1.784 179.393 177.584 0.042 0.000 1.201 256 A CA 1.081 53.137 52.037 0.031 0.000 0.824 256 A CB -0.327 18.709 19.000 0.058 0.000 0.838 256 A HN 0.359 nan 8.150 nan 0.000 0.485 257 S N 0.217 115.937 115.700 0.032 0.000 2.438 257 S HA -0.053 4.416 4.470 -0.002 0.000 0.220 257 S C 1.391 175.992 174.600 0.002 0.000 1.045 257 S CA 0.673 58.893 58.200 0.034 0.000 0.940 257 S CB -0.278 62.947 63.200 0.040 0.000 0.863 257 S HN 0.676 nan 8.310 nan 0.000 0.539 258 D N 2.879 123.277 120.400 -0.004 0.000 2.149 258 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 258 D C 2.076 178.359 176.300 -0.028 0.000 0.990 258 D CA 1.263 55.253 54.000 -0.016 0.000 0.839 258 D CB -0.422 40.369 40.800 -0.015 0.000 0.948 258 D HN 0.387 nan 8.370 nan 0.000 0.460 259 A N 1.840 124.644 122.820 -0.026 0.000 1.892 259 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 259 A C 1.343 178.887 177.584 -0.066 0.000 1.188 259 A CA 0.552 52.568 52.037 -0.036 0.000 0.631 259 A CB -0.628 18.358 19.000 -0.023 0.000 0.822 259 A HN 0.154 nan 8.150 nan 0.000 0.447 260 I N 2.174 122.692 120.570 -0.087 0.000 2.978 260 I HA -0.007 4.162 4.170 -0.002 0.000 0.293 260 I C -1.958 174.056 176.117 -0.171 0.000 1.218 260 I CA -1.631 59.554 61.300 -0.192 0.000 1.393 260 I CB -0.864 37.003 38.000 -0.223 0.000 1.394 260 I HN 0.200 nan 8.210 nan 0.000 0.541 261 P HA 0.113 nan 4.420 nan 0.000 0.267 261 P C -2.368 174.863 177.300 -0.116 0.000 1.200 261 P CA -0.927 62.100 63.100 -0.121 0.000 0.772 261 P CB -0.446 31.189 31.700 -0.108 0.000 0.855 262 P HA 0.019 nan 4.420 nan 0.000 0.269 262 P C -0.101 177.184 177.300 -0.026 0.000 1.217 262 P CA -0.009 63.071 63.100 -0.035 0.000 0.783 262 P CB 0.252 31.943 31.700 -0.014 0.000 0.898 263 A N 1.864 124.686 122.820 0.003 0.000 2.507 263 A HA 0.271 4.590 4.320 -0.002 0.000 0.235 263 A C 0.567 178.173 177.584 0.038 0.000 1.070 263 A CA 0.323 52.379 52.037 0.032 0.000 0.768 263 A CB -0.471 18.567 19.000 0.064 0.000 1.011 263 A HN 0.468 nan 8.150 nan 0.000 0.502 264 S N 2.613 118.347 115.700 0.057 0.000 2.569 264 S HA 0.289 4.758 4.470 -0.002 0.000 0.215 264 S C -2.841 171.813 174.600 0.091 0.000 1.096 264 S CA -0.682 57.554 58.200 0.060 0.000 1.183 264 S CB 0.502 63.730 63.200 0.047 0.000 1.324 264 S HN 0.691 nan 8.310 nan 0.000 0.421 265 P HA 0.130 nan 4.420 nan 0.000 0.263 265 P C -0.024 177.329 177.300 0.089 0.000 1.195 265 P CA 0.118 63.291 63.100 0.123 0.000 0.762 265 P CB 1.142 32.910 31.700 0.113 0.000 0.799 266 K N 2.604 123.057 120.400 0.089 0.000 3.038 266 K HA 0.649 4.968 4.320 -0.002 0.000 0.232 266 K C 0.180 176.800 176.600 0.033 0.000 1.124 266 K CA -0.154 56.167 56.287 0.058 0.000 1.232 266 K CB 0.287 32.824 32.500 0.062 0.000 1.767 266 K HN 0.526 nan 8.250 nan 0.000 0.463 267 A N 1.377 124.207 122.820 0.016 0.000 2.582 267 A HA 0.261 4.580 4.320 -0.002 0.000 0.297 267 A C -1.857 175.704 177.584 -0.039 0.000 1.059 267 A CA -0.853 51.179 52.037 -0.009 0.000 0.705 267 A CB 0.967 19.968 19.000 0.001 0.000 1.279 267 A HN 0.309 nan 8.150 nan 0.000 0.404 268 D N 2.051 122.413 120.400 -0.063 0.000 2.570 268 D HA 0.302 4.941 4.640 -0.002 0.000 0.243 268 D C 0.807 177.080 176.300 -0.045 0.000 1.171 268 D CA 1.421 55.368 54.000 -0.088 0.000 0.879 268 D CB 0.822 41.580 40.800 -0.070 0.000 1.143 268 D HN 0.814 nan 8.370 nan 0.000 0.511 269 A N 5.274 128.071 122.820 -0.040 0.000 2.401 269 A HA 0.372 4.691 4.320 -0.002 0.000 0.259 269 A C -1.955 175.640 177.584 0.018 0.000 1.103 269 A CA -1.151 50.889 52.037 0.005 0.000 0.789 269 A CB 0.165 19.185 19.000 0.033 0.000 1.035 269 A HN 0.337 nan 8.150 nan 0.000 0.491 270 P HA 0.150 nan 4.420 nan 0.000 0.266 270 P C -0.447 176.855 177.300 0.004 0.000 1.195 270 P CA 0.396 63.497 63.100 0.001 0.000 0.768 270 P CB 0.340 32.037 31.700 -0.005 0.000 0.838 271 I N -1.492 119.054 120.570 -0.040 0.000 2.412 271 I HA 0.425 4.594 4.170 -0.002 0.000 0.296 271 I C -0.004 175.989 176.117 -0.207 0.000 0.987 271 I CA -1.094 60.118 61.300 -0.147 0.000 1.180 271 I CB 1.188 39.054 38.000 -0.223 0.000 1.340 271 I HN 0.106 nan 8.210 nan 0.000 0.455 272 D N 4.677 124.920 120.400 -0.261 0.000 2.571 272 D HA -0.049 4.589 4.640 -0.002 0.000 0.231 272 D C 0.937 177.128 176.300 -0.181 0.000 1.133 272 D CA 0.604 54.495 54.000 -0.181 0.000 0.862 272 D CB 0.941 41.645 40.800 -0.161 0.000 1.179 272 D HN 0.522 nan 8.370 nan 0.000 0.474 273 K N 1.134 121.470 120.400 -0.107 0.000 2.574 273 K HA -0.050 4.269 4.320 -0.002 0.000 0.193 273 K C 1.606 178.161 176.600 -0.076 0.000 1.035 273 K CA 0.262 56.496 56.287 -0.088 0.000 0.982 273 K CB 0.137 32.599 32.500 -0.064 0.000 0.795 273 K HN 0.237 nan 8.250 nan 0.000 0.491 274 S N 1.318 116.974 115.700 -0.075 0.000 2.383 274 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 274 S C 1.788 176.393 174.600 0.009 0.000 1.026 274 S CA 0.796 58.984 58.200 -0.020 0.000 0.981 274 S CB -0.210 62.994 63.200 0.008 0.000 0.818 274 S HN 0.225 nan 8.310 nan 0.000 0.472 275 I N 2.688 123.217 120.570 -0.069 0.000 2.126 275 I HA -0.203 3.966 4.170 -0.002 0.000 0.200 275 I C 0.729 176.876 176.117 0.050 0.000 1.014 275 I CA 0.994 62.287 61.300 -0.010 0.000 1.339 275 I CB -1.107 36.807 38.000 -0.143 0.000 1.086 275 I HN 0.271 nan 8.210 nan 0.000 0.393 276 D N 3.196 123.602 120.400 0.011 0.000 5.359 276 D HA -0.185 4.454 4.640 -0.002 0.000 0.228 276 D C 0.008 176.273 176.300 -0.058 0.000 1.123 276 D CA 0.833 54.818 54.000 -0.025 0.000 1.587 276 D CB -0.833 39.914 40.800 -0.088 0.000 1.380 276 D HN 0.388 nan 8.370 nan 0.000 0.736 277 K N 1.046 121.463 120.400 0.028 0.000 2.545 277 K HA 0.096 4.415 4.320 -0.002 0.000 0.252 277 K C -0.812 175.870 176.600 0.135 0.000 0.948 277 K CA -0.788 55.493 56.287 -0.010 0.000 0.827 277 K CB 1.267 33.709 32.500 -0.096 0.000 1.128 277 K HN 0.148 nan 8.250 nan 0.000 0.429 278 W N 5.076 126.377 121.300 0.002 0.000 2.510 278 W HA 0.145 4.804 4.660 -0.002 0.000 0.388 278 W C -0.525 176.089 176.519 0.157 0.000 1.092 278 W CA -0.762 56.638 57.345 0.091 0.000 1.562 278 W CB -0.576 28.914 29.460 0.051 0.000 1.603 278 W HN 0.418 nan 8.180 nan 0.000 0.396 279 F N 4.407 124.598 119.950 0.402 0.000 2.438 279 F HA 0.134 4.660 4.527 -0.002 0.000 0.360 279 F C 0.235 176.226 175.800 0.319 0.000 1.118 279 F CA -0.169 58.031 58.000 0.333 0.000 1.164 279 F CB 0.099 39.238 39.000 0.231 0.000 1.131 279 F HN -0.049 nan 8.300 nan 0.000 0.527 280 F N 5.670 125.805 119.950 0.309 0.000 2.405 280 F HA 0.574 5.100 4.527 -0.002 0.000 0.358 280 F C 0.616 176.549 175.800 0.222 0.000 1.151 280 F CA -0.114 58.059 58.000 0.287 0.000 1.161 280 F CB -0.168 38.961 39.000 0.215 0.000 1.245 280 F HN 0.346 nan 8.300 nan 0.000 0.545 281 I N 0.000 120.733 120.570 0.272 0.000 2.984 281 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 281 I CA 0.000 nan 61.300 nan 0.000 1.566 281 I CB 0.000 nan 38.000 nan 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494