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 1huj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT REETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF F 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 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.136 62.100 0.060 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 Y N 2.257 122.579 120.300 0.036 0.000 2.886 2 Y HA 0.412 4.973 4.550 0.020 0.000 0.244 2 Y C 1.479 177.416 175.900 0.062 0.000 1.017 2 Y CA 1.363 59.488 58.100 0.042 0.000 1.389 2 Y CB 0.572 39.053 38.460 0.036 0.000 1.477 2 Y HN 0.277 nan 8.280 nan 0.000 0.466 3 T N -2.734 111.997 114.554 0.295 0.000 2.762 3 T HA 0.608 4.970 4.350 0.020 0.000 0.272 3 T C -0.572 174.225 174.700 0.161 0.000 0.982 3 T CA -0.692 61.530 62.100 0.204 0.000 1.013 3 T CB 1.788 70.727 68.868 0.119 0.000 1.309 3 T HN -0.043 nan 8.240 nan 0.000 0.572 4 T N 0.782 115.417 114.554 0.135 0.000 2.861 4 T HA 0.613 4.975 4.350 0.020 0.000 0.287 4 T C -0.995 173.760 174.700 0.092 0.000 1.003 4 T CA -0.675 61.502 62.100 0.127 0.000 0.977 4 T CB 1.459 70.424 68.868 0.161 0.000 0.996 4 T HN 0.696 nan 8.240 nan 0.000 0.448 5 R N 3.016 123.578 120.500 0.105 0.000 2.320 5 R HA 0.379 4.731 4.340 0.020 0.000 0.319 5 R C -0.584 175.774 176.300 0.098 0.000 0.969 5 R CA -0.573 55.582 56.100 0.091 0.000 0.857 5 R CB 0.792 31.140 30.300 0.081 0.000 1.160 5 R HN 0.595 nan 8.270 nan 0.000 0.491 6 Q N 4.855 124.688 119.800 0.056 0.000 2.296 6 Q HA 0.242 4.594 4.340 0.020 0.000 0.257 6 Q C -0.986 175.041 176.000 0.045 0.000 0.942 6 Q CA -0.704 55.111 55.803 0.022 0.000 0.939 6 Q CB 0.922 29.702 28.738 0.069 0.000 1.198 6 Q HN 0.525 nan 8.270 nan 0.000 0.429 7 I N 4.859 125.445 120.570 0.027 0.000 2.325 7 I HA 0.466 4.648 4.170 0.020 0.000 0.291 7 I C 0.846 177.024 176.117 0.102 0.000 1.019 7 I CA 1.080 62.419 61.300 0.064 0.000 1.302 7 I CB 0.811 38.868 38.000 0.094 0.000 1.401 7 I HN 0.901 nan 8.210 nan 0.000 0.485 8 G N 4.689 113.561 108.800 0.119 0.000 2.593 8 G HA2 0.121 4.093 3.960 0.020 0.000 0.237 8 G HA3 0.121 4.093 3.960 0.020 0.000 0.237 8 G C -0.415 174.606 174.900 0.202 0.000 1.312 8 G CA -0.329 44.858 45.100 0.146 0.000 0.896 8 G HN 1.041 nan 8.290 nan 0.000 0.574 9 A N -0.255 122.675 122.820 0.182 0.000 2.312 9 A HA 0.747 5.079 4.320 0.020 0.000 0.328 9 A C 0.553 178.169 177.584 0.052 0.000 1.158 9 A CA 0.540 52.653 52.037 0.127 0.000 0.821 9 A CB 1.084 20.122 19.000 0.063 0.000 1.170 9 A HN 1.002 nan 8.150 nan 0.000 0.490 10 K N 1.282 121.587 120.400 -0.158 0.000 2.336 10 K HA 0.019 4.351 4.320 0.020 0.000 0.262 10 K C -0.274 176.126 176.600 -0.333 0.000 0.992 10 K CA 0.288 56.178 56.287 -0.660 0.000 0.927 10 K CB 0.047 32.285 32.500 -0.436 0.000 0.956 10 K HN 0.780 nan 8.250 nan 0.000 0.495 11 N N 0.930 119.414 118.700 -0.360 0.000 2.756 11 N HA -0.160 4.592 4.740 0.020 0.000 0.248 11 N C -1.285 174.222 175.510 -0.004 0.000 1.062 11 N CA 1.165 54.170 53.050 -0.075 0.000 0.696 11 N CB -1.273 37.267 38.487 0.089 0.000 0.946 11 N HN 0.596 nan 8.380 nan 0.000 0.548 12 T N -0.410 114.123 114.554 -0.034 0.000 2.889 12 T HA 0.415 4.777 4.350 0.020 0.000 0.315 12 T C 1.264 176.006 174.700 0.069 0.000 1.291 12 T CA -0.677 61.447 62.100 0.040 0.000 1.028 12 T CB 1.589 70.490 68.868 0.054 0.000 1.235 12 T HN 0.039 nan 8.240 nan 0.000 0.491 13 L N 1.305 122.571 121.223 0.071 0.000 2.291 13 L HA 0.123 4.475 4.340 0.020 0.000 0.214 13 L C 2.351 179.274 176.870 0.089 0.000 1.120 13 L CA 1.115 55.996 54.840 0.069 0.000 0.799 13 L CB -0.005 42.087 42.059 0.055 0.000 0.925 13 L HN 0.725 nan 8.230 nan 0.000 0.446 14 E N -0.170 120.093 120.200 0.106 0.000 2.481 14 E HA -0.151 4.211 4.350 0.020 0.000 0.195 14 E C 0.316 177.005 176.600 0.148 0.000 1.047 14 E CA -0.267 56.198 56.400 0.108 0.000 0.867 14 E CB 0.289 30.047 29.700 0.096 0.000 0.858 14 E HN 0.351 nan 8.360 nan 0.000 0.513 15 Y N 1.914 122.227 120.300 0.023 0.000 2.442 15 Y HA 0.141 4.703 4.550 0.020 0.000 0.330 15 Y C -0.752 175.151 175.900 0.005 0.000 1.129 15 Y CA 0.351 58.464 58.100 0.021 0.000 1.365 15 Y CB 0.456 38.923 38.460 0.012 0.000 1.233 15 Y HN -0.244 nan 8.280 nan 0.000 0.529 16 K N 4.962 125.124 120.400 -0.398 0.000 2.498 16 K HA 0.608 4.940 4.320 0.020 0.000 0.254 16 K C -1.843 174.409 176.600 -0.580 0.000 0.933 16 K CA -1.095 54.915 56.287 -0.462 0.000 0.806 16 K CB 2.584 34.964 32.500 -0.201 0.000 1.301 16 K HN 0.375 nan 8.250 nan 0.000 0.432 17 V N 3.400 122.984 119.914 -0.550 0.000 2.376 17 V HA 0.309 4.441 4.120 0.020 0.000 0.287 17 V C -1.244 174.702 176.094 -0.245 0.000 1.015 17 V CA -0.834 61.282 62.300 -0.306 0.000 0.834 17 V CB 0.460 32.137 31.823 -0.243 0.000 1.001 17 V HN 0.593 nan 8.190 nan 0.000 0.428 18 Y N 4.187 124.436 120.300 -0.084 0.000 2.301 18 Y HA 0.520 5.081 4.550 0.018 0.000 0.325 18 Y C 0.613 176.507 175.900 -0.010 0.000 1.203 18 Y CA -0.639 57.438 58.100 -0.039 0.000 1.255 18 Y CB 1.091 39.535 38.460 -0.026 0.000 1.232 18 Y HN 0.426 nan 8.280 nan 0.000 0.501 19 I N 3.272 123.926 120.570 0.140 0.000 2.342 19 I HA 0.169 4.351 4.170 0.020 0.000 0.291 19 I C -0.332 175.865 176.117 0.132 0.000 1.010 19 I CA -0.341 61.028 61.300 0.115 0.000 1.308 19 I CB 0.723 38.766 38.000 0.072 0.000 1.400 19 I HN 0.578 nan 8.210 nan 0.000 0.488 20 E N 5.434 125.708 120.200 0.123 0.000 2.191 20 E HA 0.304 4.666 4.350 0.020 0.000 0.278 20 E C -0.683 175.993 176.600 0.128 0.000 0.972 20 E CA -0.929 55.530 56.400 0.099 0.000 0.804 20 E CB 1.813 31.551 29.700 0.063 0.000 1.110 20 E HN 0.226 nan 8.360 nan 0.000 0.394 21 K N 3.093 123.559 120.400 0.109 0.000 2.316 21 K HA 0.100 4.432 4.320 0.020 0.000 0.267 21 K C -1.031 175.596 176.600 0.045 0.000 1.025 21 K CA -0.311 56.059 56.287 0.138 0.000 0.896 21 K CB 0.346 32.926 32.500 0.134 0.000 1.124 21 K HN 0.393 nan 8.250 nan 0.000 0.451 22 D N 4.128 124.494 120.400 -0.057 0.000 2.746 22 D HA -0.184 4.468 4.640 0.020 0.000 0.236 22 D C 0.600 176.844 176.300 -0.093 0.000 1.129 22 D CA 1.630 55.543 54.000 -0.144 0.000 0.691 22 D CB -1.297 39.458 40.800 -0.075 0.000 1.077 22 D HN 1.043 nan 8.370 nan 0.000 0.432 23 G N -0.795 107.959 108.800 -0.077 0.000 2.205 23 G HA2 -0.338 3.634 3.960 0.020 0.000 0.261 23 G HA3 -0.338 3.634 3.960 0.020 0.000 0.261 23 G C 0.239 175.121 174.900 -0.030 0.000 0.980 23 G CA 0.722 45.792 45.100 -0.050 0.000 0.632 23 G HN 0.416 nan 8.290 nan 0.000 0.533 24 K N 0.839 121.230 120.400 -0.015 0.000 2.270 24 K HA 0.455 4.787 4.320 0.020 0.000 0.255 24 K C -2.938 173.668 176.600 0.010 0.000 0.936 24 K CA -2.053 54.225 56.287 -0.014 0.000 0.809 24 K CB 2.614 35.105 32.500 -0.014 0.000 1.131 24 K HN -0.072 nan 8.250 nan 0.000 0.427 25 P HA -0.048 nan 4.420 nan 0.000 0.262 25 P C -0.382 176.961 177.300 0.072 0.000 1.199 25 P CA -0.210 62.915 63.100 0.041 0.000 0.763 25 P CB 0.484 32.153 31.700 -0.051 0.000 0.790 26 V N 0.755 120.734 119.914 0.107 0.000 2.881 26 V HA 0.599 4.731 4.120 0.020 0.000 0.316 26 V C 0.212 176.384 176.094 0.130 0.000 1.070 26 V CA -1.085 61.282 62.300 0.111 0.000 0.976 26 V CB 1.868 33.755 31.823 0.107 0.000 1.038 26 V HN 0.427 nan 8.190 nan 0.000 0.446 27 S N 2.000 117.779 115.700 0.131 0.000 2.465 27 S HA 0.431 4.913 4.470 0.020 0.000 0.280 27 S C 1.323 175.969 174.600 0.077 0.000 1.232 27 S CA 0.044 58.312 58.200 0.113 0.000 1.066 27 S CB 0.528 63.818 63.200 0.151 0.000 0.929 27 S HN 1.683 nan 8.310 nan 0.000 0.494 28 A N 5.599 128.443 122.820 0.040 0.000 2.067 28 A HA 0.074 4.406 4.320 0.020 0.000 0.219 28 A C 1.548 179.150 177.584 0.031 0.000 1.158 28 A CA 0.810 52.855 52.037 0.013 0.000 0.661 28 A CB -0.553 18.424 19.000 -0.038 0.000 0.801 28 A HN 0.860 nan 8.150 nan 0.000 0.452 29 F N -0.244 119.575 119.950 -0.217 0.000 2.147 29 F HA 0.064 4.603 4.527 0.020 0.000 0.291 29 F C 2.156 177.851 175.800 -0.175 0.000 1.093 29 F CA 1.598 59.415 58.000 -0.305 0.000 1.263 29 F CB -0.521 38.077 39.000 -0.670 0.000 1.036 29 F HN 0.444 nan 8.300 nan 0.000 0.481 30 H N -2.658 116.577 119.070 0.275 0.000 2.615 30 H HA 0.122 4.690 4.556 0.020 0.000 0.275 30 H C 0.945 176.410 175.328 0.229 0.000 0.981 30 H CA 0.592 56.825 56.048 0.308 0.000 1.252 30 H CB 0.428 30.358 29.762 0.281 0.000 1.447 30 H HN 0.039 nan 8.280 nan 0.000 0.498 31 D N 0.495 121.043 120.400 0.245 0.000 2.360 31 D HA 0.121 4.773 4.640 0.020 0.000 0.210 31 D C 0.088 176.456 176.300 0.113 0.000 1.047 31 D CA 0.306 54.421 54.000 0.193 0.000 0.854 31 D CB 0.805 41.710 40.800 0.175 0.000 0.936 31 D HN 0.296 nan 8.370 nan 0.000 0.514 32 I N 2.304 122.910 120.570 0.061 0.000 2.331 32 I HA 0.184 4.366 4.170 0.020 0.000 0.292 32 I C -2.263 173.828 176.117 -0.043 0.000 0.998 32 I CA -2.176 59.132 61.300 0.012 0.000 1.267 32 I CB 1.544 39.540 38.000 -0.005 0.000 1.386 32 I HN -0.376 nan 8.210 nan 0.000 0.476 33 P HA -0.077 nan 4.420 nan 0.000 0.264 33 P C 0.531 177.739 177.300 -0.155 0.000 1.183 33 P CA -0.128 62.933 63.100 -0.064 0.000 0.763 33 P CB 0.622 32.310 31.700 -0.020 0.000 0.807 34 L N 4.633 125.700 121.223 -0.261 0.000 2.042 34 L HA -0.083 4.269 4.340 0.020 0.000 0.210 34 L C 0.245 176.811 176.870 -0.508 0.000 1.076 34 L CA 1.780 56.346 54.840 -0.457 0.000 0.749 34 L CB -0.843 40.761 42.059 -0.757 0.000 0.893 34 L HN 0.272 nan 8.230 nan 0.000 0.432 35 Y N -1.335 118.799 120.300 -0.277 0.000 2.330 35 Y HA 0.498 5.061 4.550 0.020 0.000 0.336 35 Y C 1.056 176.811 175.900 -0.241 0.000 1.036 35 Y CA -0.205 57.688 58.100 -0.345 0.000 1.125 35 Y CB 1.322 39.578 38.460 -0.339 0.000 1.194 35 Y HN 0.010 nan 8.280 nan 0.000 0.469 36 A N 1.359 124.113 122.820 -0.110 0.000 2.081 36 A HA 0.036 4.368 4.320 0.020 0.000 0.214 36 A C 0.167 177.701 177.584 -0.083 0.000 1.158 36 A CA 1.141 53.125 52.037 -0.089 0.000 0.724 36 A CB 0.122 19.060 19.000 -0.104 0.000 0.826 36 A HN 0.650 nan 8.150 nan 0.000 0.463 37 D N -0.961 119.379 120.400 -0.100 0.000 2.445 37 D HA 0.148 4.800 4.640 0.020 0.000 0.236 37 D C 0.646 176.842 176.300 -0.174 0.000 1.315 37 D CA -0.211 53.716 54.000 -0.123 0.000 0.924 37 D CB 0.283 41.013 40.800 -0.117 0.000 1.447 37 D HN 0.283 nan 8.370 nan 0.000 0.532 38 K N 0.999 121.234 120.400 -0.276 0.000 2.152 38 K HA -0.150 4.182 4.320 0.020 0.000 0.206 38 K C 1.172 177.531 176.600 -0.402 0.000 1.048 38 K CA 0.991 56.893 56.287 -0.642 0.000 0.933 38 K CB 0.239 32.219 32.500 -0.866 0.000 0.721 38 K HN 0.102 nan 8.250 nan 0.000 0.447 39 E N 1.371 121.419 120.200 -0.253 0.000 2.058 39 E HA -0.115 4.247 4.350 0.020 0.000 0.194 39 E C 1.146 177.661 176.600 -0.142 0.000 0.997 39 E CA 1.273 57.570 56.400 -0.172 0.000 0.801 39 E CB -0.122 29.503 29.700 -0.126 0.000 0.746 39 E HN 0.358 nan 8.360 nan 0.000 0.450 40 N N 0.356 118.973 118.700 -0.139 0.000 2.238 40 N HA 0.057 4.809 4.740 0.020 0.000 0.222 40 N C -0.607 174.825 175.510 -0.129 0.000 1.133 40 N CA -0.019 52.966 53.050 -0.108 0.000 0.854 40 N CB 0.482 38.917 38.487 -0.085 0.000 1.041 40 N HN 0.077 nan 8.380 nan 0.000 0.510 41 N N 1.224 119.813 118.700 -0.186 0.000 2.740 41 N HA -0.152 4.600 4.740 0.020 0.000 0.248 41 N C -0.859 174.349 175.510 -0.503 0.000 1.062 41 N CA 0.692 53.567 53.050 -0.292 0.000 0.704 41 N CB -0.859 37.569 38.487 -0.099 0.000 0.968 41 N HN 0.275 nan 8.380 nan 0.000 0.547 42 I N 1.049 121.380 120.570 -0.398 0.000 2.325 42 I HA 0.299 4.481 4.170 0.020 0.000 0.291 42 I C 0.956 176.747 176.117 -0.543 0.000 1.019 42 I CA -0.305 60.792 61.300 -0.339 0.000 1.302 42 I CB -0.266 37.633 38.000 -0.167 0.000 1.401 42 I HN -0.094 nan 8.210 nan 0.000 0.485 43 F N 4.319 124.110 119.950 -0.265 0.000 2.408 43 F HA 0.393 4.932 4.527 0.020 0.000 0.325 43 F C 0.983 176.598 175.800 -0.308 0.000 1.082 43 F CA -0.669 57.027 58.000 -0.506 0.000 1.032 43 F CB 0.695 39.065 39.000 -1.050 0.000 1.259 43 F HN 0.344 nan 8.300 nan 0.000 0.503 44 N N 2.306 120.925 118.700 -0.135 0.000 2.426 44 N HA 0.242 4.994 4.740 0.020 0.000 0.257 44 N C -0.871 174.672 175.510 0.055 0.000 1.002 44 N CA -0.218 52.799 53.050 -0.056 0.000 0.942 44 N CB 1.322 39.758 38.487 -0.085 0.000 1.112 44 N HN 0.597 nan 8.380 nan 0.000 0.499 45 M N 2.781 122.434 119.600 0.088 0.000 2.209 45 M HA 0.309 4.801 4.480 0.020 0.000 0.355 45 M C -1.062 175.211 176.300 -0.044 0.000 1.171 45 M CA -0.722 54.634 55.300 0.092 0.000 1.069 45 M CB 0.945 33.570 32.600 0.041 0.000 1.622 45 M HN 0.023 nan 8.290 nan 0.000 0.459 46 V N 6.166 126.032 119.914 -0.080 0.000 2.348 46 V HA 0.228 4.360 4.120 0.020 0.000 0.270 46 V C -0.133 175.852 176.094 -0.181 0.000 1.037 46 V CA -0.730 61.495 62.300 -0.125 0.000 0.872 46 V CB 0.881 32.638 31.823 -0.111 0.000 1.002 46 V HN 0.667 nan 8.190 nan 0.000 0.464 47 V N 5.047 124.842 119.914 -0.198 0.000 2.508 47 V HA 0.192 4.324 4.120 0.020 0.000 0.281 47 V C 0.906 176.902 176.094 -0.164 0.000 1.041 47 V CA 0.092 62.266 62.300 -0.210 0.000 1.016 47 V CB 0.988 32.662 31.823 -0.248 0.000 0.984 47 V HN 0.966 nan 8.190 nan 0.000 0.478 48 E N 3.541 123.654 120.200 -0.146 0.000 2.175 48 E HA 0.351 4.713 4.350 0.020 0.000 0.195 48 E C -0.119 176.439 176.600 -0.071 0.000 0.934 48 E CA 0.322 56.670 56.400 -0.086 0.000 0.870 48 E CB 0.599 30.267 29.700 -0.054 0.000 0.838 48 E HN 0.616 nan 8.360 nan 0.000 0.474 49 I N 2.249 122.755 120.570 -0.107 0.000 2.468 49 I HA 0.279 4.461 4.170 0.020 0.000 0.284 49 I C -2.594 173.421 176.117 -0.170 0.000 1.038 49 I CA -2.592 58.590 61.300 -0.196 0.000 1.083 49 I CB 2.034 39.710 38.000 -0.540 0.000 1.223 49 I HN -0.192 nan 8.210 nan 0.000 0.443 50 P HA 0.047 nan 4.420 nan 0.000 0.269 50 P C -0.406 176.827 177.300 -0.112 0.000 1.215 50 P CA -0.375 62.679 63.100 -0.076 0.000 0.780 50 P CB 0.512 32.213 31.700 0.001 0.000 0.898 51 R N 2.720 123.111 120.500 -0.182 0.000 2.522 51 R HA -0.051 4.301 4.340 0.020 0.000 0.284 51 R C -0.153 176.053 176.300 -0.156 0.000 1.032 51 R CA 0.340 56.228 56.100 -0.353 0.000 1.049 51 R CB -0.240 29.641 30.300 -0.697 0.000 0.956 51 R HN 0.568 nan 8.270 nan 0.000 0.422 52 W N 0.848 122.075 121.300 -0.122 0.000 2.482 52 W HA -0.235 4.437 4.660 0.019 0.000 0.297 52 W C 0.004 176.314 176.519 -0.348 0.000 1.163 52 W CA 0.905 58.079 57.345 -0.285 0.000 0.540 52 W CB -2.666 26.661 29.460 -0.221 0.000 2.214 52 W HN 0.696 nan 8.180 nan 0.000 1.204 53 T N -2.540 112.038 114.554 0.040 0.000 2.919 53 T HA 0.708 5.070 4.350 0.020 0.000 0.282 53 T C 0.797 175.611 174.700 0.190 0.000 1.020 53 T CA 0.289 62.430 62.100 0.068 0.000 0.994 53 T CB 2.128 71.036 68.868 0.066 0.000 1.180 53 T HN -0.108 nan 8.240 nan 0.000 0.566 54 N N -0.663 118.189 118.700 0.254 0.000 2.325 54 N HA 0.359 5.111 4.740 0.020 0.000 0.220 54 N C 0.196 175.946 175.510 0.399 0.000 1.176 54 N CA -0.052 53.228 53.050 0.384 0.000 0.861 54 N CB 0.464 39.181 38.487 0.385 0.000 1.230 54 N HN 0.895 nan 8.380 nan 0.000 0.479 55 A N 1.309 124.299 122.820 0.283 0.000 2.484 55 A HA 0.100 4.432 4.320 0.020 0.000 0.268 55 A C 0.329 177.868 177.584 -0.076 0.000 1.114 55 A CA 0.133 52.128 52.037 -0.069 0.000 0.780 55 A CB 0.130 19.049 19.000 -0.134 0.000 1.061 55 A HN -0.036 nan 8.150 nan 0.000 0.505 56 K N 4.046 124.383 120.400 -0.105 0.000 2.121 56 K HA 0.176 4.508 4.320 0.020 0.000 0.235 56 K C -0.690 175.886 176.600 -0.040 0.000 1.200 56 K CA 0.318 56.602 56.287 -0.006 0.000 1.115 56 K CB -0.646 31.881 32.500 0.045 0.000 1.474 56 K HN 0.687 nan 8.250 nan 0.000 0.295 57 L N 3.108 124.304 121.223 -0.045 0.000 2.305 57 L HA 0.283 4.635 4.340 0.020 0.000 0.281 57 L C 0.298 177.165 176.870 -0.004 0.000 1.085 57 L CA -0.237 54.598 54.840 -0.008 0.000 0.813 57 L CB 0.830 42.905 42.059 0.027 0.000 1.157 57 L HN 0.333 nan 8.230 nan 0.000 0.436 58 E N 3.228 123.421 120.200 -0.011 0.000 2.340 58 E HA 0.426 4.788 4.350 0.020 0.000 0.273 58 E C -0.980 175.575 176.600 -0.076 0.000 0.891 58 E CA -0.903 55.480 56.400 -0.028 0.000 0.757 58 E CB 2.720 32.414 29.700 -0.010 0.000 1.231 58 E HN 0.406 nan 8.360 nan 0.000 0.439 59 I N 2.365 122.863 120.570 -0.119 0.000 2.752 59 I HA -0.055 4.127 4.170 0.020 0.000 0.286 59 I C 0.026 176.062 176.117 -0.134 0.000 1.180 59 I CA 0.755 61.959 61.300 -0.161 0.000 1.404 59 I CB -0.051 37.800 38.000 -0.248 0.000 1.389 59 I HN 0.419 nan 8.210 nan 0.000 0.549 60 T N 7.402 121.899 114.554 -0.095 0.000 2.737 60 T HA 0.201 4.563 4.350 0.020 0.000 0.296 60 T C 1.312 176.026 174.700 0.023 0.000 0.922 60 T CA -0.511 61.566 62.100 -0.038 0.000 1.079 60 T CB 0.786 69.631 68.868 -0.039 0.000 0.892 60 T HN 0.512 nan 8.240 nan 0.000 0.514 61 R N 1.806 122.348 120.500 0.070 0.000 2.148 61 R HA -0.052 4.300 4.340 0.020 0.000 0.227 61 R C 1.737 178.161 176.300 0.207 0.000 1.103 61 R CA 0.861 57.090 56.100 0.215 0.000 0.983 61 R CB 0.143 30.599 30.300 0.260 0.000 0.874 61 R HN 0.660 nan 8.270 nan 0.000 0.451 62 E N 0.862 121.140 120.200 0.129 0.000 2.465 62 E HA 0.041 4.403 4.350 0.020 0.000 0.195 62 E C -0.392 176.259 176.600 0.085 0.000 1.028 62 E CA 0.052 56.517 56.400 0.108 0.000 0.899 62 E CB 0.362 30.116 29.700 0.089 0.000 1.032 62 E HN 0.044 nan 8.360 nan 0.000 0.468 63 E N 1.323 121.570 120.200 0.078 0.000 2.171 63 E HA 0.212 4.574 4.350 0.020 0.000 0.271 63 E C -0.962 175.691 176.600 0.087 0.000 0.916 63 E CA -0.604 55.834 56.400 0.064 0.000 0.774 63 E CB 1.282 30.995 29.700 0.022 0.000 1.128 63 E HN -0.172 nan 8.360 nan 0.000 0.403 64 T N 5.882 120.498 114.554 0.103 0.000 2.871 64 T HA 0.108 4.470 4.350 0.020 0.000 0.296 64 T C 0.786 175.583 174.700 0.162 0.000 0.998 64 T CA 0.394 62.566 62.100 0.120 0.000 1.162 64 T CB -0.154 68.774 68.868 0.101 0.000 0.947 64 T HN 0.673 nan 8.240 nan 0.000 0.536 65 L N 1.640 122.953 121.223 0.150 0.000 4.759 65 L HA -0.264 4.088 4.340 0.020 0.000 0.419 65 L C 0.434 177.354 176.870 0.084 0.000 1.093 65 L CA 0.064 54.998 54.840 0.157 0.000 1.037 65 L CB -1.912 40.287 42.059 0.234 0.000 2.095 65 L HN 0.888 nan 8.230 nan 0.000 0.739 66 N N -1.575 117.151 118.700 0.045 0.000 2.686 66 N HA -0.121 4.631 4.740 0.020 0.000 0.261 66 N C -1.817 173.608 175.510 -0.142 0.000 1.001 66 N CA 1.031 54.072 53.050 -0.015 0.000 0.764 66 N CB -0.935 37.581 38.487 0.049 0.000 0.898 66 N HN 0.449 nan 8.380 nan 0.000 0.544 67 P HA 0.087 nan 4.420 nan 0.000 0.270 67 P C 0.665 177.770 177.300 -0.325 0.000 1.223 67 P CA -0.083 62.690 63.100 -0.546 0.000 0.785 67 P CB 0.801 31.782 31.700 -1.200 0.000 0.923 68 I N 2.233 122.629 120.570 -0.290 0.000 2.452 68 I HA 0.223 4.405 4.170 0.020 0.000 0.287 68 I C 0.736 176.738 176.117 -0.190 0.000 1.079 68 I CA 0.134 61.322 61.300 -0.186 0.000 1.387 68 I CB -0.203 37.718 38.000 -0.131 0.000 1.404 68 I HN 0.144 nan 8.210 nan 0.000 0.522 69 I N 5.286 125.799 120.570 -0.097 0.000 2.934 69 I HA 0.269 4.451 4.170 0.020 0.000 0.306 69 I C -0.220 175.915 176.117 0.030 0.000 1.110 69 I CA -0.865 60.418 61.300 -0.028 0.000 1.019 69 I CB 2.303 40.276 38.000 -0.046 0.000 1.227 69 I HN 0.536 nan 8.210 nan 0.000 0.434 70 Q N 2.586 122.429 119.800 0.072 0.000 2.314 70 Q HA 0.087 4.439 4.340 0.020 0.000 0.258 70 Q C -0.719 175.264 176.000 -0.029 0.000 0.954 70 Q CA -0.379 55.420 55.803 -0.007 0.000 0.890 70 Q CB 1.084 29.775 28.738 -0.079 0.000 1.210 70 Q HN 0.424 nan 8.270 nan 0.000 0.410 71 D N 1.560 121.936 120.400 -0.040 0.000 2.382 71 D HA 0.107 4.759 4.640 0.020 0.000 0.240 71 D C -0.786 175.493 176.300 -0.036 0.000 1.146 71 D CA 0.385 54.373 54.000 -0.020 0.000 0.897 71 D CB 0.866 41.666 40.800 0.001 0.000 1.197 71 D HN 0.605 nan 8.370 nan 0.000 0.432 72 T N -0.457 114.093 114.554 -0.008 0.000 2.916 72 T HA 0.524 4.886 4.350 0.020 0.000 0.292 72 T C -0.582 174.126 174.700 0.014 0.000 1.055 72 T CA -1.109 60.991 62.100 0.001 0.000 1.009 72 T CB 1.767 70.642 68.868 0.012 0.000 1.118 72 T HN 0.301 nan 8.240 nan 0.000 0.497 73 K N 1.236 121.650 120.400 0.024 0.000 2.604 73 K HA 0.318 4.650 4.320 0.020 0.000 0.247 73 K C -0.820 175.796 176.600 0.027 0.000 0.956 73 K CA -0.665 55.636 56.287 0.024 0.000 0.896 73 K CB 0.553 33.067 32.500 0.025 0.000 1.131 73 K HN 0.823 nan 8.250 nan 0.000 0.440 74 K N 2.605 123.018 120.400 0.023 0.000 3.278 74 K HA -0.266 4.066 4.320 0.020 0.000 0.270 74 K C 0.649 177.266 176.600 0.029 0.000 0.955 74 K CA 0.856 57.157 56.287 0.024 0.000 0.723 74 K CB -1.597 30.916 32.500 0.022 0.000 1.382 74 K HN 1.169 nan 8.250 nan 0.000 0.461 75 G N -0.495 108.322 108.800 0.029 0.000 2.234 75 G HA2 -0.407 3.565 3.960 0.020 0.000 0.260 75 G HA3 -0.407 3.565 3.960 0.020 0.000 0.260 75 G C -0.149 174.775 174.900 0.039 0.000 0.987 75 G CA 0.790 45.909 45.100 0.032 0.000 0.625 75 G HN 0.461 nan 8.290 nan 0.000 0.532 76 K N 0.963 121.391 120.400 0.046 0.000 2.159 76 K HA 0.767 5.099 4.320 0.020 0.000 0.266 76 K C 0.583 177.220 176.600 0.061 0.000 0.975 76 K CA -1.041 55.285 56.287 0.064 0.000 0.865 76 K CB 1.848 34.395 32.500 0.079 0.000 1.087 76 K HN 0.174 nan 8.250 nan 0.000 0.446 77 L N 2.256 123.518 121.223 0.065 0.000 2.554 77 L HA -0.012 4.340 4.340 0.020 0.000 0.293 77 L C 0.703 177.562 176.870 -0.019 0.000 1.252 77 L CA 0.306 55.134 54.840 -0.020 0.000 0.862 77 L CB 0.059 42.089 42.059 -0.048 0.000 1.113 77 L HN 0.569 nan 8.230 nan 0.000 0.510 78 R N 2.215 122.612 120.500 -0.171 0.000 2.295 78 R HA 0.512 4.864 4.340 0.020 0.000 0.324 78 R C -1.477 174.690 176.300 -0.222 0.000 0.968 78 R CA -0.536 55.524 56.100 -0.067 0.000 0.837 78 R CB 0.817 31.103 30.300 -0.023 0.000 1.133 78 R HN 0.300 nan 8.270 nan 0.000 0.450 79 F N 2.555 122.551 119.950 0.076 0.000 2.532 79 F HA 0.338 4.873 4.527 0.013 0.000 0.321 79 F C 0.206 176.072 175.800 0.111 0.000 1.089 79 F CA -1.000 57.063 58.000 0.106 0.000 0.926 79 F CB 1.614 40.673 39.000 0.098 0.000 1.168 79 F HN 0.049 nan 8.300 nan 0.000 0.459 80 V N 4.291 124.408 119.914 0.338 0.000 2.637 80 V HA 0.253 4.385 4.120 0.020 0.000 0.296 80 V C 0.456 176.673 176.094 0.205 0.000 1.046 80 V CA -0.692 61.749 62.300 0.235 0.000 1.066 80 V CB 0.342 32.329 31.823 0.274 0.000 0.968 80 V HN 0.557 nan 8.190 nan 0.000 0.483 81 R N 3.045 123.590 120.500 0.076 0.000 2.560 81 R HA 0.307 4.659 4.340 0.020 0.000 0.270 81 R C -0.134 176.277 176.300 0.184 0.000 1.074 81 R CA -0.670 55.499 56.100 0.115 0.000 1.140 81 R CB 0.146 30.376 30.300 -0.115 0.000 1.073 81 R HN 0.605 nan 8.270 nan 0.000 0.527 82 N N 0.608 119.514 118.700 0.343 0.000 2.411 82 N HA 0.071 4.823 4.740 0.020 0.000 0.259 82 N C -0.686 175.128 175.510 0.506 0.000 1.103 82 N CA 0.097 53.397 53.050 0.417 0.000 0.954 82 N CB 0.667 39.353 38.487 0.332 0.000 1.085 82 N HN 0.331 nan 8.380 nan 0.000 0.485 83 C N 3.932 123.438 119.300 0.345 0.000 2.239 83 C HA 0.252 4.724 4.460 0.020 0.000 0.323 83 C C 0.647 175.725 174.990 0.147 0.000 1.205 83 C CA -1.138 57.991 59.018 0.185 0.000 1.584 83 C CB -1.575 26.139 27.740 -0.043 0.000 2.201 83 C HN 0.632 nan 8.230 nan 0.000 0.475 84 F N 7.448 127.192 119.950 -0.344 0.000 2.635 84 F HA 0.144 4.683 4.527 0.019 0.000 0.379 84 F C -1.057 174.417 175.800 -0.542 0.000 1.094 84 F CA -0.939 56.501 58.000 -0.934 0.000 1.300 84 F CB 0.804 38.588 39.000 -2.026 0.000 1.035 84 F HN 0.472 nan 8.300 nan 0.000 0.581 85 P HA 0.077 nan 4.420 nan 0.000 0.254 85 P C -1.142 175.927 177.300 -0.385 0.000 1.494 85 P CA 0.256 62.369 63.100 -1.645 0.000 0.961 85 P CB -0.294 30.552 31.700 -1.423 0.000 1.493 86 H N -0.674 118.512 119.070 0.194 0.000 2.502 86 H HA 0.375 4.943 4.556 0.020 0.000 0.338 86 H C -0.110 175.523 175.328 0.508 0.000 1.155 86 H CA -0.484 55.784 56.048 0.366 0.000 1.237 86 H CB 1.165 31.165 29.762 0.397 0.000 1.534 86 H HN 0.073 nan 8.280 nan 0.000 0.523 87 H N 1.612 120.933 119.070 0.419 0.000 2.638 87 H HA 0.342 4.909 4.556 0.019 0.000 0.317 87 H C 0.696 176.253 175.328 0.381 0.000 1.006 87 H CA -0.198 55.991 56.048 0.235 0.000 1.222 87 H CB 0.247 29.994 29.762 -0.024 0.000 1.419 87 H HN 1.013 nan 8.280 nan 0.000 0.489 88 G N 3.272 112.284 108.800 0.352 0.000 2.594 88 G HA2 -0.376 3.596 3.960 0.020 0.000 0.297 88 G HA3 -0.376 3.596 3.960 0.020 0.000 0.297 88 G C -0.730 174.361 174.900 0.318 0.000 1.273 88 G CA 0.302 45.577 45.100 0.291 0.000 0.974 88 G HN 0.651 nan 8.290 nan 0.000 0.552 89 Y N 0.780 121.058 120.300 -0.036 0.000 2.425 89 Y HA 0.399 4.960 4.550 0.019 0.000 0.331 89 Y C 1.835 177.394 175.900 -0.568 0.000 1.157 89 Y CA 0.521 58.302 58.100 -0.532 0.000 1.372 89 Y CB 0.760 38.925 38.460 -0.492 0.000 1.253 89 Y HN 0.601 nan 8.280 nan 0.000 0.536 90 I N -0.468 119.607 120.570 -0.826 0.000 3.861 90 I HA 0.323 4.505 4.170 0.020 0.000 0.329 90 I C -0.696 174.838 176.117 -0.972 0.000 1.321 90 I CA -0.035 60.802 61.300 -0.772 0.000 1.126 90 I CB -0.310 37.289 38.000 -0.670 0.000 1.018 90 I HN 0.502 nan 8.210 nan 0.000 0.407 91 H N -0.594 118.240 119.070 -0.393 0.000 2.961 91 H HA 0.453 5.021 4.556 0.020 0.000 0.371 91 H C -0.678 174.510 175.328 -0.234 0.000 1.190 91 H CA -0.995 54.886 56.048 -0.278 0.000 1.138 91 H CB 0.619 30.283 29.762 -0.163 0.000 1.816 91 H HN -0.017 nan 8.280 nan 0.000 0.551 92 N N 1.496 120.136 118.700 -0.099 0.000 2.438 92 N HA -0.025 4.727 4.740 0.020 0.000 0.267 92 N C -1.090 174.376 175.510 -0.073 0.000 1.222 92 N CA 0.271 53.253 53.050 -0.114 0.000 0.930 92 N CB 0.362 38.767 38.487 -0.137 0.000 1.083 92 N HN 0.468 nan 8.380 nan 0.000 0.476 93 Y N 1.550 121.705 120.300 -0.242 0.000 2.331 93 Y HA 0.585 5.147 4.550 0.020 0.000 0.338 93 Y C 0.513 176.258 175.900 -0.260 0.000 0.992 93 Y CA -0.274 57.673 58.100 -0.255 0.000 1.121 93 Y CB 0.832 39.060 38.460 -0.388 0.000 1.184 93 Y HN 0.570 nan 8.280 nan 0.000 0.469 94 G N 2.385 110.726 108.800 -0.765 0.000 2.772 94 G HA2 0.739 4.711 3.960 0.020 0.000 0.284 94 G HA3 0.739 4.711 3.960 0.020 0.000 0.284 94 G C -1.975 172.515 174.900 -0.684 0.000 1.217 94 G CA -0.420 44.323 45.100 -0.595 0.000 0.831 94 G HN 0.928 nan 8.290 nan 0.000 0.523 95 A N -1.126 121.411 122.820 -0.471 0.000 2.539 95 A HA 0.749 5.081 4.320 0.020 0.000 0.296 95 A C -1.772 175.636 177.584 -0.294 0.000 1.073 95 A CA -0.575 51.212 52.037 -0.417 0.000 0.700 95 A CB 1.361 20.181 19.000 -0.300 0.000 1.296 95 A HN 0.559 nan 8.150 nan 0.000 0.405 96 F N 2.365 122.160 119.950 -0.259 0.000 2.420 96 F HA 0.436 4.975 4.527 0.020 0.000 0.352 96 F C -1.692 173.987 175.800 -0.201 0.000 1.108 96 F CA -2.537 55.314 58.000 -0.247 0.000 1.162 96 F CB 0.848 39.658 39.000 -0.316 0.000 1.118 96 F HN 0.292 nan 8.300 nan 0.000 0.510 97 P HA -0.005 nan 4.420 nan 0.000 0.272 97 P C -0.808 176.345 177.300 -0.245 0.000 1.230 97 P CA 0.030 63.088 63.100 -0.069 0.000 0.788 97 P CB 0.612 32.265 31.700 -0.077 0.000 0.949 98 Q N -2.167 117.348 119.800 -0.476 0.000 2.478 98 Q HA -0.138 4.214 4.340 0.020 0.000 0.286 98 Q C -0.106 175.578 176.000 -0.526 0.000 1.299 98 Q CA 1.007 55.977 55.803 -1.389 0.000 0.826 98 Q CB -2.570 25.413 28.738 -1.259 0.000 1.199 98 Q HN 0.837 nan 8.270 nan 0.000 0.451 99 T N -3.702 110.831 114.554 -0.035 0.000 2.864 99 T HA 0.728 5.090 4.350 0.020 0.000 0.299 99 T C -1.658 173.422 174.700 0.632 0.000 1.166 99 T CA -0.816 61.483 62.100 0.331 0.000 1.007 99 T CB 2.385 71.377 68.868 0.207 0.000 1.219 99 T HN 0.327 nan 8.240 nan 0.000 0.506 100 W N 1.269 122.799 121.300 0.384 0.000 3.405 100 W HA 0.472 5.144 4.660 0.019 0.000 0.329 100 W C -1.317 175.376 176.519 0.289 0.000 1.142 100 W CA -0.751 56.826 57.345 0.387 0.000 1.235 100 W CB 1.673 31.399 29.460 0.443 0.000 1.341 100 W HN 0.712 nan 8.180 nan 0.000 0.481 101 E N 3.948 124.211 120.200 0.105 0.000 1.944 101 E HA -0.007 4.355 4.350 0.020 0.000 0.272 101 E C -0.267 176.043 176.600 -0.483 0.000 1.195 101 E CA 0.118 56.470 56.400 -0.080 0.000 0.926 101 E CB 0.463 30.116 29.700 -0.078 0.000 1.051 101 E HN 0.292 nan 8.360 nan 0.000 0.404 102 D N 4.508 124.714 120.400 -0.323 0.000 2.451 102 D HA -0.049 4.603 4.640 0.020 0.000 0.254 102 D C -1.455 174.646 176.300 -0.332 0.000 1.204 102 D CA -1.346 52.285 54.000 -0.615 0.000 0.896 102 D CB 0.958 41.650 40.800 -0.180 0.000 1.136 102 D HN 0.170 nan 8.370 nan 0.000 0.499 103 P HA 0.019 nan 4.420 nan 0.000 0.245 103 P C 0.432 177.680 177.300 -0.088 0.000 1.206 103 P CA 0.227 63.199 63.100 -0.214 0.000 0.781 103 P CB 0.631 32.227 31.700 -0.173 0.000 0.994 104 N N -0.469 118.176 118.700 -0.090 0.000 2.325 104 N HA 0.062 4.814 4.740 0.020 0.000 0.182 104 N C 0.285 175.793 175.510 -0.003 0.000 1.088 104 N CA 0.230 53.271 53.050 -0.015 0.000 0.879 104 N CB 1.187 39.688 38.487 0.023 0.000 0.983 104 N HN 0.084 nan 8.380 nan 0.000 0.471 105 V N 0.251 120.160 119.914 -0.008 0.000 2.823 105 V HA 0.382 4.514 4.120 0.020 0.000 0.312 105 V C -0.606 175.508 176.094 0.034 0.000 1.072 105 V CA -0.753 61.534 62.300 -0.021 0.000 0.937 105 V CB 2.199 33.970 31.823 -0.088 0.000 1.013 105 V HN 0.044 nan 8.190 nan 0.000 0.430 106 S N 4.151 119.869 115.700 0.031 0.000 2.523 106 S HA 0.445 4.927 4.470 0.020 0.000 0.275 106 S C -0.601 174.048 174.600 0.082 0.000 1.281 106 S CA -0.266 57.992 58.200 0.097 0.000 1.050 106 S CB -0.060 63.168 63.200 0.047 0.000 0.937 106 S HN 0.825 nan 8.310 nan 0.000 0.492 107 H N 5.757 124.836 119.070 0.016 0.000 2.620 107 H HA 0.282 4.850 4.556 0.020 0.000 0.313 107 H C -1.398 173.971 175.328 0.068 0.000 1.075 107 H CA -1.735 54.355 56.048 0.069 0.000 1.397 107 H CB 0.860 30.688 29.762 0.110 0.000 1.446 107 H HN 0.465 nan 8.280 nan 0.000 0.493 108 P HA -0.125 nan 4.420 nan 0.000 0.220 108 P C 0.488 177.881 177.300 0.156 0.000 1.148 108 P CA 1.005 64.184 63.100 0.133 0.000 0.803 108 P CB 0.566 32.339 31.700 0.121 0.000 0.782 109 E N -0.544 119.798 120.200 0.236 0.000 2.216 109 E HA -0.063 4.299 4.350 0.020 0.000 0.192 109 E C 1.740 178.279 176.600 -0.101 0.000 0.988 109 E CA 1.699 58.228 56.400 0.215 0.000 0.834 109 E CB -0.758 29.259 29.700 0.529 0.000 0.772 109 E HN 0.405 nan 8.360 nan 0.000 0.479 110 T N -3.361 111.136 114.554 -0.095 0.000 2.955 110 T HA 0.245 4.607 4.350 0.020 0.000 0.251 110 T C 0.417 175.039 174.700 -0.129 0.000 1.002 110 T CA -0.273 61.693 62.100 -0.223 0.000 0.970 110 T CB 0.179 68.861 68.868 -0.310 0.000 1.091 110 T HN -0.143 nan 8.240 nan 0.000 0.495 111 K N 0.944 121.320 120.400 -0.040 0.000 3.125 111 K HA -0.015 4.317 4.320 0.020 0.000 0.268 111 K C -0.236 176.348 176.600 -0.027 0.000 1.078 111 K CA 0.691 56.968 56.287 -0.017 0.000 0.775 111 K CB -1.991 30.490 32.500 -0.032 0.000 1.253 111 K HN 0.881 nan 8.250 nan 0.000 0.486 112 A N -1.031 121.778 122.820 -0.017 0.000 2.587 112 A HA 0.729 5.061 4.320 0.020 0.000 0.293 112 A C -0.186 177.403 177.584 0.010 0.000 1.087 112 A CA -0.451 51.562 52.037 -0.040 0.000 0.692 112 A CB 1.245 20.175 19.000 -0.117 0.000 1.291 112 A HN 0.560 nan 8.150 nan 0.000 0.407 113 V N -0.072 119.838 119.914 -0.007 0.000 3.051 113 V HA 0.718 4.850 4.120 0.020 0.000 0.306 113 V C 0.846 176.837 176.094 -0.172 0.000 1.083 113 V CA 0.144 62.453 62.300 0.015 0.000 1.104 113 V CB 0.554 32.372 31.823 -0.008 0.000 1.027 113 V HN 1.569 nan 8.190 nan 0.000 0.483 114 G N 1.152 109.818 108.800 -0.224 0.000 2.572 114 G HA2 0.283 4.255 3.960 0.020 0.000 0.261 114 G HA3 0.283 4.255 3.960 0.020 0.000 0.261 114 G C 0.467 175.236 174.900 -0.219 0.000 1.197 114 G CA 0.289 45.167 45.100 -0.369 0.000 0.870 114 G HN 1.082 nan 8.290 nan 0.000 0.548 115 D N -1.224 119.069 120.400 -0.178 0.000 2.349 115 D HA -0.099 4.553 4.640 0.020 0.000 0.224 115 D C 0.885 177.162 176.300 -0.040 0.000 1.029 115 D CA 0.180 54.125 54.000 -0.092 0.000 0.879 115 D CB -0.417 40.346 40.800 -0.063 0.000 0.906 115 D HN 0.718 nan 8.370 nan 0.000 0.528 116 N N -0.170 118.467 118.700 -0.104 0.000 2.882 116 N HA -0.129 4.623 4.740 0.020 0.000 0.249 116 N C -1.227 174.479 175.510 0.327 0.000 1.079 116 N CA 0.433 53.490 53.050 0.011 0.000 0.800 116 N CB -0.632 37.939 38.487 0.139 0.000 1.124 116 N HN 0.209 nan 8.380 nan 0.000 0.557 117 D N -0.252 120.272 120.400 0.206 0.000 2.450 117 D HA 0.458 5.110 4.640 0.020 0.000 0.238 117 D C -2.415 174.027 176.300 0.237 0.000 1.020 117 D CA -1.226 52.884 54.000 0.183 0.000 1.010 117 D CB 1.783 42.600 40.800 0.030 0.000 1.342 117 D HN -0.022 nan 8.370 nan 0.000 0.530 118 P HA 0.011 nan 4.420 nan 0.000 0.270 118 P C 0.048 177.358 177.300 0.017 0.000 1.216 118 P CA 0.054 63.194 63.100 0.068 0.000 0.788 118 P CB 0.674 32.273 31.700 -0.169 0.000 0.883 119 I N 1.647 122.227 120.570 0.017 0.000 2.474 119 I HA 0.069 4.251 4.170 0.020 0.000 0.287 119 I C 0.215 176.165 176.117 -0.278 0.000 1.048 119 I CA -0.147 61.110 61.300 -0.071 0.000 1.383 119 I CB 0.372 38.352 38.000 -0.033 0.000 1.412 119 I HN 0.216 nan 8.210 nan 0.000 0.531 120 D N 6.657 126.875 120.400 -0.304 0.000 2.283 120 D HA 0.376 5.028 4.640 0.020 0.000 0.248 120 D C -0.723 175.204 176.300 -0.621 0.000 1.072 120 D CA -0.083 53.623 54.000 -0.490 0.000 0.929 120 D CB 2.122 42.688 40.800 -0.390 0.000 1.182 120 D HN 0.149 nan 8.370 nan 0.000 0.433 121 V N 1.707 121.160 119.914 -0.769 0.000 2.686 121 V HA 0.301 4.433 4.120 0.020 0.000 0.306 121 V C -0.203 175.548 176.094 -0.572 0.000 1.065 121 V CA -0.822 61.033 62.300 -0.742 0.000 0.894 121 V CB 1.903 33.138 31.823 -0.980 0.000 1.004 121 V HN 0.314 nan 8.190 nan 0.000 0.424 122 L N 3.890 124.844 121.223 -0.448 0.000 2.277 122 L HA 0.566 4.918 4.340 0.020 0.000 0.284 122 L C 0.137 176.832 176.870 -0.292 0.000 1.028 122 L CA -0.218 54.397 54.840 -0.375 0.000 0.835 122 L CB 1.291 42.978 42.059 -0.620 0.000 1.215 122 L HN 0.607 nan 8.230 nan 0.000 0.425 123 E N 4.704 124.778 120.200 -0.210 0.000 2.115 123 E HA 0.171 4.533 4.350 0.020 0.000 0.282 123 E C 0.447 176.968 176.600 -0.131 0.000 0.987 123 E CA -0.376 55.923 56.400 -0.167 0.000 0.797 123 E CB 1.687 31.298 29.700 -0.149 0.000 1.086 123 E HN 0.718 nan 8.360 nan 0.000 0.397 124 I N 1.665 122.136 120.570 -0.165 0.000 3.883 124 I HA 0.366 4.548 4.170 0.020 0.000 0.326 124 I C 0.921 176.973 176.117 -0.108 0.000 1.283 124 I CA -0.570 60.617 61.300 -0.190 0.000 1.161 124 I CB 0.313 38.051 38.000 -0.436 0.000 1.012 124 I HN 0.294 nan 8.210 nan 0.000 0.421 125 G N 2.084 110.855 108.800 -0.050 0.000 2.712 125 G HA2 0.056 4.028 3.960 0.020 0.000 0.258 125 G HA3 0.056 4.028 3.960 0.020 0.000 0.258 125 G C 0.759 175.695 174.900 0.061 0.000 1.241 125 G CA 0.298 45.430 45.100 0.053 0.000 0.923 125 G HN 0.638 nan 8.290 nan 0.000 0.548 126 E N -1.498 118.753 120.200 0.085 0.000 2.158 126 E HA -0.013 4.349 4.350 0.020 0.000 0.191 126 E C 0.565 177.184 176.600 0.033 0.000 0.982 126 E CA 0.767 57.210 56.400 0.071 0.000 0.823 126 E CB -0.162 29.588 29.700 0.084 0.000 0.766 126 E HN 0.253 nan 8.360 nan 0.000 0.468 127 T N 2.188 116.757 114.554 0.025 0.000 2.817 127 T HA 0.336 4.698 4.350 0.020 0.000 0.293 127 T C 0.318 175.015 174.700 -0.006 0.000 0.964 127 T CA -0.523 61.594 62.100 0.029 0.000 1.085 127 T CB 1.041 69.934 68.868 0.042 0.000 0.921 127 T HN 0.082 nan 8.240 nan 0.000 0.502 128 I N 2.866 123.443 120.570 0.012 0.000 2.556 128 I HA 0.318 4.500 4.170 0.020 0.000 0.284 128 I C 1.007 177.145 176.117 0.035 0.000 1.114 128 I CA -0.377 60.919 61.300 -0.007 0.000 1.418 128 I CB 0.420 38.451 38.000 0.052 0.000 1.394 128 I HN 0.688 nan 8.210 nan 0.000 0.552 129 A N 6.881 129.696 122.820 -0.008 0.000 2.274 129 A HA 0.701 5.033 4.320 0.020 0.000 0.297 129 A C -0.801 176.825 177.584 0.069 0.000 1.191 129 A CA -0.217 51.810 52.037 -0.018 0.000 0.889 129 A CB 0.629 19.544 19.000 -0.142 0.000 1.294 129 A HN 0.691 nan 8.150 nan 0.000 0.506 130 Y N -2.953 117.343 120.300 -0.007 0.000 2.570 130 Y HA 0.674 5.235 4.550 0.019 0.000 0.345 130 Y C -0.002 175.901 175.900 0.006 0.000 1.014 130 Y CA -1.055 57.050 58.100 0.010 0.000 1.063 130 Y CB 0.355 38.831 38.460 0.027 0.000 1.272 130 Y HN 0.433 nan 8.280 nan 0.000 0.477 131 T N 2.164 116.826 114.554 0.181 0.000 2.888 131 T HA 0.395 4.757 4.350 0.020 0.000 0.301 131 T C 1.082 175.853 174.700 0.118 0.000 1.001 131 T CA 1.382 63.539 62.100 0.094 0.000 1.147 131 T CB 0.138 69.103 68.868 0.161 0.000 0.931 131 T HN 1.467 nan 8.240 nan 0.000 0.541 132 G N 2.728 111.518 108.800 -0.017 0.000 2.194 132 G HA2 -0.235 3.737 3.960 0.020 0.000 0.236 132 G HA3 -0.235 3.737 3.960 0.020 0.000 0.236 132 G C 0.137 174.998 174.900 -0.064 0.000 0.987 132 G CA 0.081 45.185 45.100 0.007 0.000 0.635 132 G HN 0.803 nan 8.290 nan 0.000 0.520 133 Q N 0.780 120.361 119.800 -0.364 0.000 2.311 133 Q HA 0.450 4.802 4.340 0.020 0.000 0.272 133 Q C -0.053 175.788 176.000 -0.265 0.000 1.012 133 Q CA -0.124 55.340 55.803 -0.565 0.000 0.891 133 Q CB 0.808 28.813 28.738 -1.221 0.000 1.201 133 Q HN 0.258 nan 8.270 nan 0.000 0.391 134 V N 5.917 125.742 119.914 -0.149 0.000 2.364 134 V HA 0.287 4.419 4.120 0.020 0.000 0.272 134 V C -0.169 175.858 176.094 -0.112 0.000 1.036 134 V CA -0.336 61.900 62.300 -0.107 0.000 0.880 134 V CB 0.839 32.623 31.823 -0.065 0.000 0.991 134 V HN 0.790 nan 8.190 nan 0.000 0.460 135 K N 3.841 124.179 120.400 -0.104 0.000 2.352 135 K HA 0.844 5.176 4.320 0.020 0.000 0.240 135 K C -1.140 175.432 176.600 -0.047 0.000 1.017 135 K CA -1.197 55.042 56.287 -0.080 0.000 0.851 135 K CB 1.685 34.132 32.500 -0.090 0.000 1.261 135 K HN 0.288 nan 8.250 nan 0.000 0.451 136 Q N 0.998 120.774 119.800 -0.040 0.000 2.314 136 Q HA 0.389 4.741 4.340 0.020 0.000 0.259 136 Q C -0.938 175.062 176.000 0.001 0.000 0.951 136 Q CA -0.718 55.068 55.803 -0.027 0.000 0.909 136 Q CB 1.913 30.623 28.738 -0.047 0.000 1.236 136 Q HN 0.552 nan 8.270 nan 0.000 0.444 137 V N -0.613 119.331 119.914 0.049 0.000 2.962 137 V HA 0.799 4.931 4.120 0.020 0.000 0.313 137 V C -1.007 175.173 176.094 0.144 0.000 1.099 137 V CA -1.164 61.188 62.300 0.087 0.000 0.971 137 V CB 2.130 34.024 31.823 0.119 0.000 1.028 137 V HN 0.734 nan 8.190 nan 0.000 0.430 138 K N 2.723 123.195 120.400 0.119 0.000 2.203 138 K HA 0.898 5.231 4.320 0.020 0.000 0.251 138 K C -0.384 176.314 176.600 0.162 0.000 0.944 138 K CA -0.390 55.992 56.287 0.159 0.000 0.829 138 K CB 2.336 34.879 32.500 0.071 0.000 1.125 138 K HN 1.207 nan 8.250 nan 0.000 0.430 139 A N 3.557 126.511 122.820 0.224 0.000 2.366 139 A HA 0.349 4.681 4.320 0.020 0.000 0.272 139 A C 0.528 178.153 177.584 0.069 0.000 1.135 139 A CA -0.783 51.328 52.037 0.124 0.000 0.804 139 A CB 0.009 19.079 19.000 0.116 0.000 1.064 139 A HN 0.868 nan 8.150 nan 0.000 0.499 140 L N 2.058 123.292 121.223 0.017 0.000 2.500 140 L HA 0.423 4.775 4.340 0.020 0.000 0.219 140 L C 1.206 178.080 176.870 0.007 0.000 1.057 140 L CA 0.720 55.566 54.840 0.009 0.000 0.854 140 L CB 0.169 42.215 42.059 -0.022 0.000 1.078 140 L HN 0.870 nan 8.230 nan 0.000 0.480 141 G N -0.298 108.495 108.800 -0.011 0.000 2.340 141 G HA2 0.480 4.452 3.960 0.020 0.000 0.299 141 G HA3 0.480 4.452 3.960 0.020 0.000 0.299 141 G C -2.161 172.731 174.900 -0.014 0.000 1.291 141 G CA -0.342 44.755 45.100 -0.005 0.000 0.841 141 G HN -0.130 nan 8.290 nan 0.000 0.500 142 I N -0.524 120.056 120.570 0.017 0.000 2.743 142 I HA 0.618 4.800 4.170 0.020 0.000 0.292 142 I C -1.208 175.026 176.117 0.194 0.000 1.343 142 I CA -0.929 60.421 61.300 0.083 0.000 1.038 142 I CB 2.024 40.067 38.000 0.072 0.000 1.311 142 I HN 0.579 nan 8.210 nan 0.000 0.426 143 M N 6.187 125.942 119.600 0.258 0.000 2.383 143 M HA 0.537 5.029 4.480 0.020 0.000 0.325 143 M C -0.165 176.322 176.300 0.311 0.000 1.092 143 M CA -0.682 54.802 55.300 0.306 0.000 0.961 143 M CB 2.071 34.848 32.600 0.296 0.000 1.672 143 M HN 0.654 nan 8.290 nan 0.000 0.438 144 A N 3.895 126.814 122.820 0.164 0.000 3.056 144 A HA 0.405 4.737 4.320 0.020 0.000 0.274 144 A C -0.571 176.731 177.584 -0.470 0.000 1.661 144 A CA -0.439 51.299 52.037 -0.499 0.000 1.363 144 A CB -0.617 17.991 19.000 -0.653 0.000 1.139 144 A HN 0.732 nan 8.150 nan 0.000 0.598 145 L N 2.617 123.489 121.223 -0.586 0.000 2.367 145 L HA 0.299 4.651 4.340 0.020 0.000 0.275 145 L C -0.450 176.047 176.870 -0.623 0.000 1.129 145 L CA -0.081 54.210 54.840 -0.915 0.000 0.839 145 L CB 0.521 42.049 42.059 -0.884 0.000 1.133 145 L HN 0.387 nan 8.230 nan 0.000 0.453 146 L N 5.416 126.313 121.223 -0.543 0.000 2.270 146 L HA 0.322 4.674 4.340 0.020 0.000 0.286 146 L C -0.312 176.396 176.870 -0.271 0.000 1.059 146 L CA 0.104 54.730 54.840 -0.357 0.000 0.839 146 L CB 0.368 42.259 42.059 -0.279 0.000 1.221 146 L HN 0.647 nan 8.230 nan 0.000 0.431 147 D N 4.535 124.812 120.400 -0.205 0.000 2.373 147 D HA 0.113 4.765 4.640 0.020 0.000 0.227 147 D C 0.304 176.552 176.300 -0.087 0.000 1.091 147 D CA -0.100 53.843 54.000 -0.096 0.000 0.840 147 D CB 0.931 41.725 40.800 -0.009 0.000 1.060 147 D HN 0.520 nan 8.370 nan 0.000 0.502 148 E N 2.217 122.364 120.200 -0.088 0.000 2.238 148 E HA -0.266 4.096 4.350 0.020 0.000 0.219 148 E C 0.791 177.338 176.600 -0.088 0.000 1.275 148 E CA 0.588 56.937 56.400 -0.085 0.000 0.714 148 E CB -1.306 28.351 29.700 -0.072 0.000 1.154 148 E HN 0.907 nan 8.360 nan 0.000 0.363 149 G N 0.012 108.748 108.800 -0.107 0.000 2.162 149 G HA2 -0.334 3.638 3.960 0.020 0.000 0.260 149 G HA3 -0.334 3.638 3.960 0.020 0.000 0.260 149 G C -0.078 174.748 174.900 -0.123 0.000 0.976 149 G CA 0.696 45.731 45.100 -0.109 0.000 0.655 149 G HN 0.413 nan 8.290 nan 0.000 0.533 150 E N 0.449 120.563 120.200 -0.144 0.000 2.212 150 E HA 0.476 4.838 4.350 0.020 0.000 0.268 150 E C -0.247 176.206 176.600 -0.246 0.000 0.902 150 E CA -0.676 55.623 56.400 -0.169 0.000 0.779 150 E CB 1.252 30.873 29.700 -0.132 0.000 1.172 150 E HN 0.095 nan 8.360 nan 0.000 0.409 151 T N 1.974 116.335 114.554 -0.322 0.000 2.867 151 T HA 0.034 4.396 4.350 0.020 0.000 0.297 151 T C -0.148 174.328 174.700 -0.373 0.000 0.989 151 T CA 0.391 62.222 62.100 -0.448 0.000 1.159 151 T CB 0.039 68.536 68.868 -0.618 0.000 0.928 151 T HN 0.343 nan 8.240 nan 0.000 0.538 152 D N 2.621 122.781 120.400 -0.400 0.000 3.060 152 D HA 0.150 4.802 4.640 0.020 0.000 0.326 152 D C -0.557 175.617 176.300 -0.210 0.000 1.253 152 D CA -0.601 53.255 54.000 -0.240 0.000 0.737 152 D CB 0.134 40.811 40.800 -0.205 0.000 1.260 152 D HN 0.526 nan 8.370 nan 0.000 0.542 153 W N 1.677 122.874 121.300 -0.172 0.000 2.364 153 W HA 0.022 4.694 4.660 0.020 0.000 0.343 153 W C 1.109 177.498 176.519 -0.217 0.000 1.237 153 W CA 0.102 57.362 57.345 -0.141 0.000 1.319 153 W CB 0.670 30.088 29.460 -0.070 0.000 1.179 153 W HN -0.209 nan 8.180 nan 0.000 0.578 154 K N 2.974 123.404 120.400 0.050 0.000 2.507 154 K HA 0.322 4.654 4.320 0.020 0.000 0.253 154 K C -0.984 175.538 176.600 -0.130 0.000 0.969 154 K CA -0.874 55.313 56.287 -0.168 0.000 0.908 154 K CB 1.250 33.553 32.500 -0.329 0.000 1.127 154 K HN 0.179 nan 8.250 nan 0.000 0.437 155 V N 4.594 124.365 119.914 -0.238 0.000 2.555 155 V HA 0.161 4.293 4.120 0.020 0.000 0.286 155 V C 0.658 176.590 176.094 -0.269 0.000 1.044 155 V CA -0.403 61.747 62.300 -0.249 0.000 1.026 155 V CB 0.589 32.175 31.823 -0.394 0.000 0.981 155 V HN 0.459 nan 8.190 nan 0.000 0.480 156 I N 4.689 125.149 120.570 -0.183 0.000 2.304 156 I HA 0.661 4.843 4.170 0.020 0.000 0.291 156 I C 0.410 176.434 176.117 -0.154 0.000 1.018 156 I CA 0.077 61.262 61.300 -0.191 0.000 1.260 156 I CB 0.722 38.638 38.000 -0.140 0.000 1.390 156 I HN 0.729 nan 8.210 nan 0.000 0.475 157 A N 7.011 129.727 122.820 -0.174 0.000 2.479 157 A HA 0.905 5.237 4.320 0.020 0.000 0.296 157 A C -1.182 176.335 177.584 -0.112 0.000 1.121 157 A CA -0.597 51.379 52.037 -0.101 0.000 0.743 157 A CB 2.306 21.264 19.000 -0.070 0.000 1.323 157 A HN 0.623 nan 8.150 nan 0.000 0.415 158 I N 0.470 121.006 120.570 -0.057 0.000 2.569 158 I HA 0.321 4.503 4.170 0.020 0.000 0.290 158 I C -0.887 175.219 176.117 -0.018 0.000 1.088 158 I CA -0.370 60.897 61.300 -0.055 0.000 1.047 158 I CB 1.724 39.696 38.000 -0.047 0.000 1.237 158 I HN 0.699 nan 8.210 nan 0.000 0.421 159 D N 5.894 126.281 120.400 -0.023 0.000 2.531 159 D HA -0.045 4.607 4.640 0.020 0.000 0.239 159 D C 1.277 177.574 176.300 -0.006 0.000 1.144 159 D CA 0.509 54.501 54.000 -0.014 0.000 0.869 159 D CB 0.894 41.682 40.800 -0.019 0.000 1.160 159 D HN 0.504 nan 8.370 nan 0.000 0.484 160 I N 3.883 124.449 120.570 -0.007 0.000 2.399 160 I HA -0.288 3.894 4.170 0.020 0.000 0.254 160 I C 1.748 177.860 176.117 -0.010 0.000 1.146 160 I CA 1.034 62.328 61.300 -0.010 0.000 1.412 160 I CB -0.225 37.764 38.000 -0.018 0.000 1.076 160 I HN 0.417 nan 8.210 nan 0.000 0.432 161 N N -0.093 118.603 118.700 -0.007 0.000 2.336 161 N HA -0.012 4.740 4.740 0.020 0.000 0.189 161 N C 0.213 175.726 175.510 0.004 0.000 1.113 161 N CA 0.113 53.162 53.050 -0.003 0.000 0.858 161 N CB -0.324 38.163 38.487 -0.000 0.000 0.970 161 N HN 0.388 nan 8.380 nan 0.000 0.471 162 D N 1.100 121.504 120.400 0.007 0.000 2.458 162 D HA 0.048 4.700 4.640 0.020 0.000 0.243 162 D C -1.351 174.954 176.300 0.008 0.000 1.146 162 D CA -1.459 52.552 54.000 0.018 0.000 0.877 162 D CB 1.545 42.367 40.800 0.036 0.000 1.176 162 D HN -0.060 nan 8.370 nan 0.000 0.461 163 P HA -0.175 nan 4.420 nan 0.000 0.217 163 P C 1.076 178.355 177.300 -0.035 0.000 1.148 163 P CA 1.007 64.101 63.100 -0.009 0.000 0.834 163 P CB 0.170 31.868 31.700 -0.003 0.000 0.783 164 L N -2.222 118.982 121.223 -0.032 0.000 2.509 164 L HA 0.088 4.440 4.340 0.020 0.000 0.222 164 L C 2.237 179.056 176.870 -0.085 0.000 1.123 164 L CA 0.416 55.199 54.840 -0.096 0.000 0.856 164 L CB -0.642 41.379 42.059 -0.064 0.000 0.985 164 L HN -0.051 nan 8.230 nan 0.000 0.456 165 A N 1.364 124.166 122.820 -0.031 0.000 1.927 165 A HA -0.175 4.157 4.320 0.020 0.000 0.220 165 A C -0.238 177.324 177.584 -0.036 0.000 1.185 165 A CA 1.731 53.755 52.037 -0.022 0.000 0.639 165 A CB -1.680 17.314 19.000 -0.010 0.000 0.820 165 A HN 0.280 nan 8.150 nan 0.000 0.451 166 P HA -0.116 nan 4.420 nan 0.000 0.219 166 P C 1.080 178.349 177.300 -0.052 0.000 1.146 166 P CA 1.443 64.519 63.100 -0.040 0.000 0.808 166 P CB -0.008 31.671 31.700 -0.036 0.000 0.779 167 K N -1.635 118.695 120.400 -0.115 0.000 2.400 167 K HA 0.099 4.431 4.320 0.020 0.000 0.194 167 K C 0.151 176.692 176.600 -0.099 0.000 1.033 167 K CA 0.244 56.438 56.287 -0.155 0.000 1.021 167 K CB 0.179 32.425 32.500 -0.423 0.000 0.808 167 K HN 0.043 nan 8.250 nan 0.000 0.505 168 L N 2.022 123.204 121.223 -0.068 0.000 2.272 168 L HA 0.209 4.561 4.340 0.020 0.000 0.284 168 L C 0.149 177.039 176.870 0.034 0.000 1.045 168 L CA 0.323 55.176 54.840 0.021 0.000 0.842 168 L CB 0.909 42.990 42.059 0.037 0.000 1.224 168 L HN 0.155 nan 8.230 nan 0.000 0.430 169 N N 0.951 119.685 118.700 0.055 0.000 2.166 169 N HA 0.104 4.856 4.740 0.020 0.000 0.213 169 N C -0.225 175.316 175.510 0.051 0.000 1.222 169 N CA 0.057 53.134 53.050 0.045 0.000 0.900 169 N CB 1.896 40.406 38.487 0.039 0.000 1.055 169 N HN 0.544 nan 8.380 nan 0.000 0.515 170 D N -0.585 119.852 120.400 0.062 0.000 2.665 170 D HA 0.163 4.815 4.640 0.020 0.000 0.287 170 D C 0.462 176.797 176.300 0.059 0.000 1.266 170 D CA -0.632 53.401 54.000 0.054 0.000 0.830 170 D CB 1.358 42.189 40.800 0.051 0.000 1.356 170 D HN -0.262 nan 8.370 nan 0.000 0.437 171 I N 1.428 122.024 120.570 0.042 0.000 2.454 171 I HA -0.135 4.047 4.170 0.020 0.000 0.254 171 I C 1.559 177.709 176.117 0.055 0.000 1.156 171 I CA 1.642 62.962 61.300 0.034 0.000 1.433 171 I CB -0.053 37.955 38.000 0.013 0.000 1.082 171 I HN 0.338 nan 8.210 nan 0.000 0.432 172 E N 0.211 120.447 120.200 0.060 0.000 2.268 172 E HA -0.170 4.192 4.350 0.020 0.000 0.195 172 E C 1.729 178.391 176.600 0.103 0.000 0.995 172 E CA 1.019 57.458 56.400 0.064 0.000 0.836 172 E CB -0.249 29.481 29.700 0.050 0.000 0.763 172 E HN 0.471 nan 8.360 nan 0.000 0.491 173 D N -0.300 120.191 120.400 0.152 0.000 2.224 173 D HA -0.075 4.577 4.640 0.020 0.000 0.205 173 D C 1.785 178.316 176.300 0.384 0.000 0.965 173 D CA 0.581 54.751 54.000 0.282 0.000 0.852 173 D CB 0.187 41.156 40.800 0.281 0.000 0.947 173 D HN 0.074 nan 8.370 nan 0.000 0.494 174 V N 0.938 121.006 119.914 0.256 0.000 2.323 174 V HA -0.182 3.950 4.120 0.020 0.000 0.244 174 V C 2.440 178.727 176.094 0.321 0.000 1.041 174 V CA 1.359 63.830 62.300 0.285 0.000 1.025 174 V CB -0.302 31.549 31.823 0.046 0.000 0.656 174 V HN 0.034 nan 8.190 nan 0.000 0.451 175 E N 0.792 121.097 120.200 0.175 0.000 2.110 175 E HA -0.225 4.137 4.350 0.020 0.000 0.193 175 E C 2.183 178.834 176.600 0.085 0.000 0.988 175 E CA 1.545 58.020 56.400 0.125 0.000 0.804 175 E CB -0.311 29.429 29.700 0.067 0.000 0.745 175 E HN 0.528 nan 8.360 nan 0.000 0.458 176 K N -1.301 119.127 120.400 0.045 0.000 2.032 176 K HA -0.180 4.152 4.320 0.020 0.000 0.209 176 K C 1.436 177.849 176.600 -0.311 0.000 1.048 176 K CA 1.647 57.839 56.287 -0.158 0.000 0.927 176 K CB -0.166 32.194 32.500 -0.233 0.000 0.712 176 K HN 0.221 nan 8.250 nan 0.000 0.441 177 Y N -1.909 118.441 120.300 0.084 0.000 2.481 177 Y HA 0.169 4.731 4.550 0.020 0.000 0.258 177 Y C 0.066 175.746 175.900 -0.365 0.000 1.103 177 Y CA -0.113 57.916 58.100 -0.117 0.000 1.287 177 Y CB 0.776 39.158 38.460 -0.130 0.000 1.108 177 Y HN -0.091 nan 8.280 nan 0.000 0.529 178 F N 0.543 120.574 119.950 0.135 0.000 2.597 178 F HA 0.419 4.958 4.527 0.020 0.000 0.336 178 F C -2.676 173.164 175.800 0.067 0.000 1.432 178 F CA -3.226 54.835 58.000 0.101 0.000 1.120 178 F CB 0.144 39.205 39.000 0.102 0.000 1.253 178 F HN -0.218 nan 8.300 nan 0.000 0.546 179 P HA 0.170 nan 4.420 nan 0.000 0.260 179 P C 1.027 178.392 177.300 0.108 0.000 1.185 179 P CA 1.181 64.338 63.100 0.096 0.000 0.763 179 P CB 0.668 32.391 31.700 0.038 0.000 0.776 180 G N 2.483 111.344 108.800 0.102 0.000 2.175 180 G HA2 -0.318 3.654 3.960 0.020 0.000 0.244 180 G HA3 -0.318 3.654 3.960 0.020 0.000 0.244 180 G C 0.639 175.612 174.900 0.120 0.000 0.982 180 G CA 0.243 45.401 45.100 0.096 0.000 0.641 180 G HN 0.548 nan 8.290 nan 0.000 0.527 181 L N 0.608 121.922 121.223 0.151 0.000 2.056 181 L HA 0.329 4.681 4.340 0.020 0.000 0.207 181 L C 2.669 179.622 176.870 0.138 0.000 1.078 181 L CA 2.384 57.318 54.840 0.157 0.000 0.749 181 L CB -0.464 41.711 42.059 0.193 0.000 0.901 181 L HN 0.395 nan 8.230 nan 0.000 0.433 182 L N -0.955 120.331 121.223 0.104 0.000 2.056 182 L HA -0.165 4.187 4.340 0.020 0.000 0.207 182 L C 2.774 179.674 176.870 0.049 0.000 1.078 182 L CA 1.210 56.091 54.840 0.068 0.000 0.749 182 L CB -0.494 41.585 42.059 0.033 0.000 0.901 182 L HN 0.260 nan 8.230 nan 0.000 0.433 183 R N 0.188 120.717 120.500 0.049 0.000 2.083 183 R HA -0.218 4.134 4.340 0.020 0.000 0.237 183 R C 2.336 178.683 176.300 0.079 0.000 1.137 183 R CA 1.685 57.808 56.100 0.039 0.000 0.951 183 R CB -0.292 30.038 30.300 0.049 0.000 0.851 183 R HN 0.368 nan 8.270 nan 0.000 0.434 184 A N -0.370 122.525 122.820 0.126 0.000 1.933 184 A HA -0.142 4.190 4.320 0.020 0.000 0.218 184 A C 2.142 179.826 177.584 0.166 0.000 1.175 184 A CA 2.034 54.182 52.037 0.185 0.000 0.628 184 A CB -0.743 18.385 19.000 0.214 0.000 0.814 184 A HN 0.442 nan 8.150 nan 0.000 0.444 185 T N 0.356 115.029 114.554 0.199 0.000 2.777 185 T HA -0.152 4.210 4.350 0.020 0.000 0.266 185 T C 2.015 176.938 174.700 0.373 0.000 1.040 185 T CA 1.208 63.520 62.100 0.353 0.000 1.141 185 T CB -0.435 68.650 68.868 0.361 0.000 0.868 185 T HN 0.656 nan 8.240 nan 0.000 0.444 186 N N 1.301 120.071 118.700 0.116 0.000 2.069 186 N HA -0.196 4.556 4.740 0.020 0.000 0.191 186 N C 1.958 177.546 175.510 0.131 0.000 1.031 186 N CA 1.806 54.777 53.050 -0.132 0.000 0.852 186 N CB -0.157 38.131 38.487 -0.332 0.000 1.018 186 N HN 0.602 nan 8.380 nan 0.000 0.423 187 E N -0.552 119.727 120.200 0.131 0.000 2.031 187 E HA -0.217 4.145 4.350 0.020 0.000 0.193 187 E C 2.014 178.703 176.600 0.149 0.000 0.994 187 E CA 1.212 57.702 56.400 0.149 0.000 0.800 187 E CB -0.507 29.287 29.700 0.156 0.000 0.752 187 E HN 0.497 nan 8.360 nan 0.000 0.447 188 W N -0.047 121.201 121.300 -0.087 0.000 2.335 188 W HA -0.216 4.455 4.660 0.018 0.000 0.311 188 W C 1.769 178.129 176.519 -0.266 0.000 1.213 188 W CA 1.769 58.911 57.345 -0.339 0.000 1.274 188 W CB -0.303 28.767 29.460 -0.650 0.000 1.148 188 W HN 0.127 nan 8.180 nan 0.000 0.498 189 F N -0.243 119.953 119.950 0.410 0.000 2.615 189 F HA 0.082 4.621 4.527 0.020 0.000 0.297 189 F C 2.382 178.369 175.800 0.312 0.000 1.124 189 F CA 1.090 59.311 58.000 0.367 0.000 1.451 189 F CB -0.680 38.538 39.000 0.362 0.000 1.103 189 F HN -0.269 nan 8.300 nan 0.000 0.569 190 R N 0.528 121.286 120.500 0.429 0.000 2.066 190 R HA -0.108 4.244 4.340 0.020 0.000 0.232 190 R C 2.156 178.497 176.300 0.068 0.000 1.131 190 R CA 1.971 58.218 56.100 0.246 0.000 0.955 190 R CB -0.419 30.023 30.300 0.237 0.000 0.851 190 R HN 0.405 nan 8.270 nan 0.000 0.432 191 I N -1.932 118.626 120.570 -0.020 0.000 3.645 191 I HA 0.020 4.202 4.170 0.020 0.000 0.300 191 I C 1.593 177.535 176.117 -0.293 0.000 1.260 191 I CA 0.101 61.319 61.300 -0.137 0.000 1.365 191 I CB -0.199 37.736 38.000 -0.109 0.000 1.077 191 I HN 0.081 nan 8.210 nan 0.000 0.439 192 Y N 2.036 121.944 120.300 -0.654 0.000 2.651 192 Y HA 0.047 4.609 4.550 0.019 0.000 0.293 192 Y C 1.628 177.201 175.900 -0.544 0.000 1.151 192 Y CA 0.758 58.306 58.100 -0.920 0.000 1.362 192 Y CB -0.775 36.607 38.460 -1.797 0.000 0.973 192 Y HN 0.110 nan 8.280 nan 0.000 0.561 193 K N -0.281 119.662 120.400 -0.762 0.000 2.374 193 K HA 0.188 4.520 4.320 0.020 0.000 0.202 193 K C 1.314 177.681 176.600 -0.389 0.000 1.040 193 K CA -0.067 55.831 56.287 -0.650 0.000 1.085 193 K CB 0.340 32.410 32.500 -0.717 0.000 0.873 193 K HN 0.181 nan 8.250 nan 0.000 0.539 194 I N 1.562 121.937 120.570 -0.325 0.000 2.163 194 I HA -0.151 4.031 4.170 0.020 0.000 0.243 194 I C -0.948 175.009 176.117 -0.267 0.000 1.085 194 I CA 1.181 62.342 61.300 -0.233 0.000 1.347 194 I CB -2.050 35.850 38.000 -0.167 0.000 1.044 194 I HN -0.039 nan 8.210 nan 0.000 0.408 195 P HA -0.144 nan 4.420 nan 0.000 0.220 195 P C 0.728 177.795 177.300 -0.389 0.000 1.144 195 P CA 1.398 64.126 63.100 -0.621 0.000 0.800 195 P CB -0.086 30.963 31.700 -1.085 0.000 0.772 196 D N -2.103 118.124 120.400 -0.287 0.000 2.339 196 D HA 0.142 4.794 4.640 0.020 0.000 0.217 196 D C 1.407 177.629 176.300 -0.130 0.000 1.050 196 D CA 0.677 54.566 54.000 -0.184 0.000 0.856 196 D CB -0.271 40.420 40.800 -0.182 0.000 0.922 196 D HN 0.111 nan 8.370 nan 0.000 0.518 197 G N 1.351 110.072 108.800 -0.130 0.000 2.147 197 G HA2 -0.298 3.674 3.960 0.020 0.000 0.244 197 G HA3 -0.298 3.674 3.960 0.020 0.000 0.244 197 G C 0.249 175.092 174.900 -0.095 0.000 1.005 197 G CA 0.043 45.090 45.100 -0.088 0.000 0.713 197 G HN 0.288 nan 8.290 nan 0.000 0.515 198 K N 0.085 120.406 120.400 -0.132 0.000 2.238 198 K HA 0.602 4.934 4.320 0.020 0.000 0.239 198 K C -2.317 174.205 176.600 -0.130 0.000 0.987 198 K CA -2.172 54.035 56.287 -0.132 0.000 0.857 198 K CB 1.700 34.098 32.500 -0.171 0.000 1.154 198 K HN -0.005 nan 8.250 nan 0.000 0.439 199 P HA 0.027 nan 4.420 nan 0.000 0.274 199 P C -0.975 176.262 177.300 -0.105 0.000 1.256 199 P CA -0.411 62.634 63.100 -0.091 0.000 0.795 199 P CB 0.456 32.113 31.700 -0.072 0.000 1.038 200 E N 1.010 121.165 120.200 -0.074 0.000 2.384 200 E HA 0.035 4.397 4.350 0.020 0.000 0.266 200 E C 0.140 176.712 176.600 -0.047 0.000 1.012 200 E CA -0.228 56.138 56.400 -0.056 0.000 0.901 200 E CB 0.227 29.914 29.700 -0.021 0.000 0.967 200 E HN 0.309 nan 8.360 nan 0.000 0.435 201 N N 2.327 121.006 118.700 -0.035 0.000 2.327 201 N HA 0.155 4.907 4.740 0.020 0.000 0.257 201 N C -0.442 175.059 175.510 -0.014 0.000 1.281 201 N CA 0.002 53.025 53.050 -0.045 0.000 0.942 201 N CB 0.660 39.127 38.487 -0.034 0.000 1.199 201 N HN 0.464 nan 8.380 nan 0.000 0.532 202 Q N -0.290 119.458 119.800 -0.086 0.000 2.495 202 Q HA 0.490 4.842 4.340 0.020 0.000 0.287 202 Q C -1.271 174.639 176.000 -0.149 0.000 1.078 202 Q CA -0.506 55.283 55.803 -0.024 0.000 0.793 202 Q CB 1.819 30.523 28.738 -0.056 0.000 1.459 202 Q HN 0.394 nan 8.270 nan 0.000 0.422 203 F N 0.091 119.988 119.950 -0.088 0.000 2.546 203 F HA 0.660 5.199 4.527 0.020 0.000 0.320 203 F C 0.354 176.030 175.800 -0.206 0.000 1.076 203 F CA -0.759 57.158 58.000 -0.138 0.000 0.928 203 F CB 1.755 40.715 39.000 -0.068 0.000 1.189 203 F HN 0.647 nan 8.300 nan 0.000 0.465 204 A N 1.185 123.896 122.820 -0.182 0.000 2.296 204 A HA 0.564 4.896 4.320 0.020 0.000 0.264 204 A C -0.356 177.052 177.584 -0.294 0.000 1.097 204 A CA -0.350 51.416 52.037 -0.451 0.000 0.811 204 A CB -0.309 18.115 19.000 -0.959 0.000 1.072 204 A HN 0.864 nan 8.150 nan 0.000 0.495 205 F N -0.753 119.204 119.950 0.012 0.000 3.084 205 F HA -0.254 4.285 4.527 0.020 0.000 0.286 205 F C 1.166 176.966 175.800 0.000 0.000 0.855 205 F CA 0.928 58.931 58.000 0.005 0.000 1.091 205 F CB -2.673 36.317 39.000 -0.017 0.000 1.177 205 F HN 0.775 nan 8.300 nan 0.000 0.542 206 S N -2.167 113.596 115.700 0.104 0.000 3.521 206 S HA -0.010 4.472 4.470 0.020 0.000 0.328 206 S C 1.610 176.217 174.600 0.011 0.000 1.165 206 S CA 1.156 59.392 58.200 0.060 0.000 0.941 206 S CB -1.608 61.623 63.200 0.051 0.000 0.951 206 S HN 2.370 nan 8.310 nan 0.000 0.539 207 G N 0.592 109.406 108.800 0.025 0.000 2.143 207 G HA2 -0.335 3.637 3.960 0.020 0.000 0.249 207 G HA3 -0.335 3.637 3.960 0.020 0.000 0.249 207 G C -0.239 174.575 174.900 -0.143 0.000 0.981 207 G CA 0.643 45.600 45.100 -0.237 0.000 0.665 207 G HN 1.107 nan 8.290 nan 0.000 0.528 208 E N 0.624 120.835 120.200 0.019 0.000 2.465 208 E HA 0.453 4.815 4.350 0.020 0.000 0.260 208 E C 0.748 177.351 176.600 0.005 0.000 0.980 208 E CA 0.003 56.406 56.400 0.006 0.000 0.927 208 E CB 0.560 30.274 29.700 0.023 0.000 0.934 208 E HN 0.976 nan 8.360 nan 0.000 0.459 209 A N 6.081 128.884 122.820 -0.028 0.000 2.410 209 A HA 0.122 4.454 4.320 0.020 0.000 0.292 209 A C -0.090 177.459 177.584 -0.058 0.000 1.232 209 A CA -0.527 51.499 52.037 -0.019 0.000 0.893 209 A CB 0.197 19.186 19.000 -0.019 0.000 1.131 209 A HN 0.526 nan 8.150 nan 0.000 0.530 210 K N 2.191 122.526 120.400 -0.107 0.000 2.319 210 K HA 0.059 4.391 4.320 0.020 0.000 0.265 210 K C 0.614 177.173 176.600 -0.069 0.000 1.000 210 K CA -0.215 55.940 56.287 -0.220 0.000 0.943 210 K CB 0.544 32.679 32.500 -0.609 0.000 0.950 210 K HN 0.922 nan 8.250 nan 0.000 0.485 211 N N 0.724 119.414 118.700 -0.018 0.000 2.322 211 N HA -0.012 4.740 4.740 0.020 0.000 0.270 211 N C 0.808 176.356 175.510 0.064 0.000 1.286 211 N CA -0.119 52.949 53.050 0.030 0.000 0.948 211 N CB 0.404 38.913 38.487 0.038 0.000 1.164 211 N HN 0.478 nan 8.380 nan 0.000 0.551 212 K N -0.015 120.419 120.400 0.056 0.000 2.002 212 K HA -0.210 4.122 4.320 0.020 0.000 0.209 212 K C 1.746 178.389 176.600 0.071 0.000 1.048 212 K CA 1.476 57.799 56.287 0.061 0.000 0.930 212 K CB -0.230 32.305 32.500 0.058 0.000 0.714 212 K HN 0.595 nan 8.250 nan 0.000 0.438 213 K N -0.389 120.051 120.400 0.068 0.000 2.044 213 K HA -0.250 4.082 4.320 0.020 0.000 0.210 213 K C 2.175 178.805 176.600 0.051 0.000 1.049 213 K CA 1.892 58.209 56.287 0.051 0.000 0.927 213 K CB -0.363 32.160 32.500 0.038 0.000 0.713 213 K HN 0.207 nan 8.250 nan 0.000 0.443 214 Y N 0.570 120.844 120.300 -0.043 0.000 2.274 214 Y HA -0.147 4.415 4.550 0.020 0.000 0.290 214 Y C 2.052 177.876 175.900 -0.127 0.000 1.145 214 Y CA 1.237 59.291 58.100 -0.076 0.000 1.203 214 Y CB -0.350 38.068 38.460 -0.070 0.000 0.984 214 Y HN 0.229 nan 8.280 nan 0.000 0.533 215 A N -0.140 122.751 122.820 0.119 0.000 1.873 215 A HA -0.139 4.193 4.320 0.020 0.000 0.215 215 A C 2.265 179.818 177.584 -0.052 0.000 1.186 215 A CA 1.667 53.701 52.037 -0.004 0.000 0.616 215 A CB -1.067 17.930 19.000 -0.005 0.000 0.823 215 A HN 0.474 nan 8.150 nan 0.000 0.442 216 L N -0.591 120.637 121.223 0.009 0.000 2.079 216 L HA -0.217 4.135 4.340 0.020 0.000 0.210 216 L C 2.366 179.233 176.870 -0.006 0.000 1.081 216 L CA 1.825 56.693 54.840 0.047 0.000 0.752 216 L CB -0.699 41.419 42.059 0.098 0.000 0.896 216 L HN 0.408 nan 8.230 nan 0.000 0.433 217 D N 0.208 120.567 120.400 -0.069 0.000 2.117 217 D HA -0.175 4.477 4.640 0.020 0.000 0.197 217 D C 2.099 178.306 176.300 -0.156 0.000 0.987 217 D CA 1.066 54.991 54.000 -0.125 0.000 0.829 217 D CB 0.207 40.861 40.800 -0.242 0.000 0.961 217 D HN 0.077 nan 8.370 nan 0.000 0.460 218 I N 0.417 120.842 120.570 -0.241 0.000 2.406 218 I HA -0.101 4.081 4.170 0.020 0.000 0.249 218 I C 2.315 178.294 176.117 -0.230 0.000 1.122 218 I CA 0.602 61.684 61.300 -0.363 0.000 1.431 218 I CB -0.852 36.642 38.000 -0.843 0.000 1.087 218 I HN 0.158 nan 8.210 nan 0.000 0.424 219 I N 0.787 121.255 120.570 -0.170 0.000 2.163 219 I HA -0.326 3.856 4.170 0.020 0.000 0.243 219 I C 2.652 178.782 176.117 0.021 0.000 1.085 219 I CA 1.330 62.573 61.300 -0.094 0.000 1.347 219 I CB -0.465 37.421 38.000 -0.189 0.000 1.044 219 I HN 0.210 nan 8.210 nan 0.000 0.408 220 K N 1.222 121.653 120.400 0.052 0.000 2.020 220 K HA -0.309 4.023 4.320 0.020 0.000 0.212 220 K C 2.120 178.807 176.600 0.145 0.000 1.050 220 K CA 2.174 58.544 56.287 0.138 0.000 0.929 220 K CB -0.276 32.283 32.500 0.099 0.000 0.714 220 K HN 0.359 nan 8.250 nan 0.000 0.443 221 E N -0.002 120.239 120.200 0.069 0.000 2.070 221 E HA -0.216 4.146 4.350 0.020 0.000 0.197 221 E C 1.773 178.469 176.600 0.160 0.000 1.004 221 E CA 2.302 58.751 56.400 0.082 0.000 0.805 221 E CB -0.187 29.530 29.700 0.029 0.000 0.744 221 E HN 0.591 nan 8.360 nan 0.000 0.451 222 T N -1.975 112.681 114.554 0.170 0.000 2.951 222 T HA -0.162 4.200 4.350 0.020 0.000 0.268 222 T C 1.862 176.794 174.700 0.387 0.000 1.073 222 T CA 1.375 63.636 62.100 0.268 0.000 1.134 222 T CB -0.483 68.513 68.868 0.213 0.000 0.884 222 T HN 0.243 nan 8.240 nan 0.000 0.479 223 H N 2.281 121.475 119.070 0.205 0.000 2.321 223 H HA -0.021 4.547 4.556 0.020 0.000 0.300 223 H C 1.747 177.286 175.328 0.352 0.000 1.087 223 H CA 1.907 58.106 56.048 0.252 0.000 1.319 223 H CB -0.666 29.199 29.762 0.171 0.000 1.379 223 H HN 0.324 nan 8.280 nan 0.000 0.501 224 D N -0.545 119.999 120.400 0.239 0.000 2.178 224 D HA -0.111 4.541 4.640 0.020 0.000 0.201 224 D C 2.261 178.662 176.300 0.169 0.000 0.980 224 D CA 1.295 55.367 54.000 0.120 0.000 0.842 224 D CB -0.290 40.570 40.800 0.099 0.000 0.948 224 D HN 0.334 nan 8.370 nan 0.000 0.472 225 S N 0.070 115.937 115.700 0.278 0.000 2.382 225 S HA -0.158 4.324 4.470 0.020 0.000 0.228 225 S C 1.627 176.483 174.600 0.427 0.000 1.027 225 S CA 0.762 59.194 58.200 0.387 0.000 0.991 225 S CB -0.343 63.156 63.200 0.498 0.000 0.823 225 S HN 0.492 nan 8.310 nan 0.000 0.469 226 W N 2.745 124.183 121.300 0.230 0.000 2.418 226 W HA 0.001 4.673 4.660 0.019 0.000 0.292 226 W C 1.778 178.245 176.519 -0.086 0.000 1.213 226 W CA 0.865 58.254 57.345 0.073 0.000 1.283 226 W CB -0.106 29.463 29.460 0.182 0.000 1.119 226 W HN 0.087 nan 8.180 nan 0.000 0.542 227 K N -0.064 120.282 120.400 -0.089 0.000 2.097 227 K HA -0.214 4.118 4.320 0.020 0.000 0.206 227 K C 2.092 178.472 176.600 -0.366 0.000 1.049 227 K CA 1.398 57.465 56.287 -0.366 0.000 0.933 227 K CB -0.497 31.917 32.500 -0.144 0.000 0.717 227 K HN 0.305 nan 8.250 nan 0.000 0.442 228 Q N 0.850 120.533 119.800 -0.196 0.000 2.046 228 Q HA -0.148 4.204 4.340 0.020 0.000 0.200 228 Q C 2.332 178.173 176.000 -0.266 0.000 0.975 228 Q CA 1.169 56.875 55.803 -0.161 0.000 0.836 228 Q CB -0.182 28.543 28.738 -0.021 0.000 0.896 228 Q HN 0.235 nan 8.270 nan 0.000 0.428 229 L N 0.368 121.376 121.223 -0.358 0.000 2.017 229 L HA -0.173 4.179 4.340 0.020 0.000 0.208 229 L C 2.144 178.620 176.870 -0.656 0.000 1.073 229 L CA 1.482 55.986 54.840 -0.561 0.000 0.745 229 L CB -0.451 41.016 42.059 -0.987 0.000 0.894 229 L HN 0.162 nan 8.230 nan 0.000 0.432 230 I N -0.194 119.835 120.570 -0.902 0.000 2.928 230 I HA -0.017 4.165 4.170 0.020 0.000 0.266 230 I C 2.214 177.980 176.117 -0.584 0.000 1.234 230 I CA 1.118 61.863 61.300 -0.924 0.000 1.483 230 I CB -0.444 36.690 38.000 -1.443 0.000 1.097 230 I HN 0.315 nan 8.210 nan 0.000 0.455 231 A N -0.123 122.412 122.820 -0.475 0.000 2.167 231 A HA 0.351 4.683 4.320 0.020 0.000 0.214 231 A C 1.950 179.394 177.584 -0.234 0.000 1.151 231 A CA 0.739 52.594 52.037 -0.304 0.000 0.735 231 A CB -0.853 18.000 19.000 -0.243 0.000 0.802 231 A HN 0.728 nan 8.150 nan 0.000 0.467 232 G N -0.994 107.652 108.800 -0.257 0.000 2.141 232 G HA2 -0.223 3.749 3.960 0.020 0.000 0.231 232 G HA3 -0.223 3.749 3.960 0.020 0.000 0.231 232 G C 0.564 175.382 174.900 -0.137 0.000 0.984 232 G CA 0.507 45.495 45.100 -0.187 0.000 0.660 232 G HN 0.498 nan 8.290 nan 0.000 0.525 233 K N 0.280 120.595 120.400 -0.141 0.000 2.399 233 K HA 0.321 4.653 4.320 0.020 0.000 0.204 233 K C 1.045 177.618 176.600 -0.045 0.000 1.023 233 K CA 0.332 56.568 56.287 -0.085 0.000 1.127 233 K CB 0.842 33.291 32.500 -0.084 0.000 0.856 233 K HN 0.262 nan 8.250 nan 0.000 0.514 234 S N 0.801 116.473 115.700 -0.046 0.000 2.580 234 S HA 0.029 4.511 4.470 0.020 0.000 0.274 234 S C 1.398 176.035 174.600 0.061 0.000 1.329 234 S CA -0.407 57.825 58.200 0.052 0.000 1.036 234 S CB 1.017 64.263 63.200 0.076 0.000 0.919 234 S HN 0.377 nan 8.310 nan 0.000 0.515 235 S N 2.076 117.833 115.700 0.095 0.000 2.423 235 S HA 0.001 4.483 4.470 0.020 0.000 0.231 235 S C 0.196 174.847 174.600 0.085 0.000 1.014 235 S CA 0.770 59.014 58.200 0.072 0.000 0.965 235 S CB -0.235 63.005 63.200 0.066 0.000 0.785 235 S HN 0.777 nan 8.310 nan 0.000 0.495 236 D N 0.136 120.620 120.400 0.140 0.000 2.419 236 D HA 0.249 4.901 4.640 0.020 0.000 0.219 236 D C 0.112 176.558 176.300 0.243 0.000 1.349 236 D CA -0.102 53.986 54.000 0.148 0.000 0.964 236 D CB 1.316 42.196 40.800 0.134 0.000 1.463 236 D HN 0.076 nan 8.370 nan 0.000 0.573 237 S N 2.446 118.231 115.700 0.141 0.000 2.603 237 S HA 0.014 4.496 4.470 0.020 0.000 0.220 237 S C 0.829 175.537 174.600 0.180 0.000 0.967 237 S CA -0.266 57.990 58.200 0.093 0.000 0.920 237 S CB -0.066 63.094 63.200 -0.067 0.000 0.773 237 S HN 0.484 nan 8.310 nan 0.000 0.529 238 K N 0.594 121.110 120.400 0.194 0.000 3.069 238 K HA -0.196 4.136 4.320 0.020 0.000 0.267 238 K C 0.993 177.686 176.600 0.155 0.000 1.082 238 K CA 0.722 57.126 56.287 0.194 0.000 0.782 238 K CB -2.274 30.398 32.500 0.288 0.000 1.230 238 K HN 1.109 nan 8.250 nan 0.000 0.488 239 G N -0.092 108.772 108.800 0.108 0.000 2.184 239 G HA2 -0.328 3.644 3.960 0.020 0.000 0.264 239 G HA3 -0.328 3.644 3.960 0.020 0.000 0.264 239 G C 0.399 175.357 174.900 0.096 0.000 0.975 239 G CA 0.331 45.484 45.100 0.088 0.000 0.642 239 G HN 0.412 nan 8.290 nan 0.000 0.536 240 I N 1.278 121.916 120.570 0.112 0.000 2.710 240 I HA 0.096 4.278 4.170 0.020 0.000 0.286 240 I C 0.323 176.485 176.117 0.076 0.000 1.181 240 I CA -0.025 61.353 61.300 0.130 0.000 1.430 240 I CB 0.542 38.615 38.000 0.121 0.000 1.367 240 I HN 0.039 nan 8.210 nan 0.000 0.577 241 D N 7.016 127.493 120.400 0.128 0.000 2.316 241 D HA 0.221 4.873 4.640 0.020 0.000 0.245 241 D C 0.260 176.663 176.300 0.172 0.000 1.171 241 D CA -0.087 53.978 54.000 0.109 0.000 0.856 241 D CB 1.161 42.032 40.800 0.118 0.000 1.090 241 D HN 0.382 nan 8.370 nan 0.000 0.476 242 L N 2.809 124.035 121.223 0.005 0.000 2.769 242 L HA 0.123 4.475 4.340 0.020 0.000 0.240 242 L C 0.801 177.602 176.870 -0.115 0.000 1.163 242 L CA -0.139 54.563 54.840 -0.229 0.000 0.962 242 L CB 0.310 42.112 42.059 -0.428 0.000 1.258 242 L HN 0.220 nan 8.230 nan 0.000 0.513 243 T N 2.165 116.744 114.554 0.041 0.000 2.871 243 T HA 0.124 4.486 4.350 0.020 0.000 0.296 243 T C 0.083 174.869 174.700 0.144 0.000 0.998 243 T CA 0.280 62.416 62.100 0.060 0.000 1.162 243 T CB -0.034 68.868 68.868 0.058 0.000 0.947 243 T HN 0.520 nan 8.240 nan 0.000 0.536 244 N N -0.062 118.701 118.700 0.105 0.000 2.525 244 N HA 0.530 5.282 4.740 0.020 0.000 0.270 244 N C -0.091 175.471 175.510 0.088 0.000 1.321 244 N CA -1.065 52.085 53.050 0.167 0.000 0.797 244 N CB 1.568 40.187 38.487 0.220 0.000 1.529 244 N HN 0.271 nan 8.380 nan 0.000 0.491 245 V N -3.814 116.167 119.914 0.112 0.000 3.330 245 V HA 0.374 4.506 4.120 0.020 0.000 0.309 245 V C 0.629 176.862 176.094 0.231 0.000 1.481 245 V CA 0.813 63.104 62.300 -0.015 0.000 1.068 245 V CB -0.274 31.531 31.823 -0.030 0.000 0.935 245 V HN 0.963 nan 8.190 nan 0.000 0.453 246 T N -1.895 112.874 114.554 0.358 0.000 2.975 246 T HA 0.446 4.808 4.350 0.020 0.000 0.261 246 T C 0.372 175.216 174.700 0.240 0.000 0.984 246 T CA 0.136 62.427 62.100 0.318 0.000 0.911 246 T CB -0.048 68.941 68.868 0.201 0.000 1.127 246 T HN 0.357 nan 8.240 nan 0.000 0.514 247 L N 2.325 123.699 121.223 0.251 0.000 2.387 247 L HA 0.447 4.799 4.340 0.020 0.000 0.259 247 L C -2.188 174.502 176.870 -0.300 0.000 1.050 247 L CA -2.335 52.517 54.840 0.020 0.000 0.922 247 L CB 1.678 43.798 42.059 0.101 0.000 1.280 247 L HN -0.089 nan 8.230 nan 0.000 0.449 248 P HA -0.062 nan 4.420 nan 0.000 0.229 248 P C 0.543 177.571 177.300 -0.453 0.000 1.160 248 P CA 0.747 63.179 63.100 -1.113 0.000 0.777 248 P CB 0.325 31.507 31.700 -0.863 0.000 0.814 249 D N -0.796 119.443 120.400 -0.267 0.000 2.336 249 D HA 0.008 4.660 4.640 0.020 0.000 0.229 249 D C 0.632 176.848 176.300 -0.139 0.000 1.061 249 D CA 0.659 54.561 54.000 -0.164 0.000 0.875 249 D CB -0.228 40.497 40.800 -0.124 0.000 0.904 249 D HN 0.258 nan 8.370 nan 0.000 0.525 250 T N -2.917 111.556 114.554 -0.135 0.000 2.895 250 T HA 0.385 4.747 4.350 0.020 0.000 0.283 250 T C -1.977 172.685 174.700 -0.063 0.000 1.014 250 T CA -1.900 60.127 62.100 -0.121 0.000 1.037 250 T CB 2.443 71.220 68.868 -0.151 0.000 1.006 250 T HN -0.342 nan 8.240 nan 0.000 0.468 251 P HA -0.049 nan 4.420 nan 0.000 0.218 251 P C 1.117 178.404 177.300 -0.021 0.000 1.146 251 P CA 1.071 64.140 63.100 -0.051 0.000 0.813 251 P CB -0.113 31.540 31.700 -0.080 0.000 0.778 252 T N -6.133 108.404 114.554 -0.029 0.000 3.176 252 T HA 0.110 4.472 4.350 0.020 0.000 0.263 252 T C 0.125 174.852 174.700 0.045 0.000 1.021 252 T CA -0.536 61.553 62.100 -0.019 0.000 0.905 252 T CB -0.981 67.840 68.868 -0.079 0.000 1.057 252 T HN -0.019 nan 8.240 nan 0.000 0.558 253 Y N 2.458 122.726 120.300 -0.052 0.000 2.442 253 Y HA 0.464 5.027 4.550 0.021 0.000 0.330 253 Y C 0.029 175.923 175.900 -0.010 0.000 1.129 253 Y CA -0.311 57.776 58.100 -0.023 0.000 1.365 253 Y CB 0.592 39.038 38.460 -0.023 0.000 1.233 253 Y HN 0.185 nan 8.280 nan 0.000 0.529 254 S N 6.304 121.645 115.700 -0.600 0.000 2.614 254 S HA 0.217 4.699 4.470 0.020 0.000 0.259 254 S C 0.150 174.428 174.600 -0.537 0.000 1.118 254 S CA -0.877 57.023 58.200 -0.501 0.000 1.065 254 S CB 0.859 63.942 63.200 -0.196 0.000 1.121 254 S HN 0.947 nan 8.310 nan 0.000 0.458 255 K N 2.719 122.767 120.400 -0.587 0.000 2.148 255 K HA 0.069 4.401 4.320 0.020 0.000 0.204 255 K C 1.471 177.973 176.600 -0.164 0.000 1.050 255 K CA 1.281 57.367 56.287 -0.334 0.000 0.942 255 K CB -0.047 32.332 32.500 -0.202 0.000 0.724 255 K HN 0.645 nan 8.250 nan 0.000 0.446 256 A N -0.048 122.687 122.820 -0.140 0.000 2.415 256 A HA 0.289 4.621 4.320 0.020 0.000 0.248 256 A C 1.632 179.170 177.584 -0.075 0.000 1.299 256 A CA 0.506 52.491 52.037 -0.086 0.000 0.899 256 A CB -0.036 18.925 19.000 -0.066 0.000 0.997 256 A HN 0.274 nan 8.150 nan 0.000 0.506 257 A N -0.228 122.541 122.820 -0.086 0.000 1.972 257 A HA -0.094 4.238 4.320 0.020 0.000 0.219 257 A C 2.354 179.912 177.584 -0.044 0.000 1.169 257 A CA 1.890 53.896 52.037 -0.053 0.000 0.635 257 A CB -0.640 18.335 19.000 -0.043 0.000 0.810 257 A HN 0.584 nan 8.150 nan 0.000 0.446 258 S N 0.016 115.686 115.700 -0.050 0.000 2.382 258 S HA -0.199 4.283 4.470 0.020 0.000 0.228 258 S C 1.478 176.034 174.600 -0.074 0.000 1.027 258 S CA 1.872 60.042 58.200 -0.050 0.000 0.991 258 S CB -0.488 62.689 63.200 -0.037 0.000 0.823 258 S HN 0.591 nan 8.310 nan 0.000 0.469 259 D N 1.061 121.423 120.400 -0.064 0.000 2.269 259 D HA 0.140 4.792 4.640 0.020 0.000 0.208 259 D C 1.755 178.013 176.300 -0.070 0.000 0.963 259 D CA 1.040 55.002 54.000 -0.063 0.000 0.864 259 D CB -0.278 40.492 40.800 -0.050 0.000 0.936 259 D HN 0.478 nan 8.370 nan 0.000 0.505 260 A N 0.196 122.975 122.820 -0.068 0.000 2.251 260 A HA 0.097 4.429 4.320 0.020 0.000 0.209 260 A C 0.536 178.067 177.584 -0.088 0.000 1.187 260 A CA -0.119 51.881 52.037 -0.062 0.000 0.823 260 A CB -0.139 18.837 19.000 -0.040 0.000 0.846 260 A HN 0.017 nan 8.150 nan 0.000 0.486 261 I N 1.347 121.828 120.570 -0.148 0.000 2.496 261 I HA 0.225 4.407 4.170 0.020 0.000 0.285 261 I C -2.217 173.767 176.117 -0.222 0.000 1.080 261 I CA -2.802 58.337 61.300 -0.268 0.000 1.404 261 I CB 0.062 37.750 38.000 -0.520 0.000 1.403 261 I HN 0.006 nan 8.210 nan 0.000 0.539 262 P HA 0.126 nan 4.420 nan 0.000 0.268 262 P C -2.411 174.811 177.300 -0.131 0.000 1.208 262 P CA -0.586 62.445 63.100 -0.116 0.000 0.777 262 P CB -0.323 31.338 31.700 -0.064 0.000 0.875 263 P HA 0.164 nan 4.420 nan 0.000 0.276 263 P C -0.766 176.511 177.300 -0.038 0.000 1.244 263 P CA -0.437 62.625 63.100 -0.063 0.000 0.801 263 P CB 0.431 32.106 31.700 -0.042 0.000 1.006 264 A N 1.821 124.626 122.820 -0.024 0.000 2.565 264 A HA 0.287 4.619 4.320 0.020 0.000 0.237 264 A C 0.720 178.313 177.584 0.014 0.000 1.053 264 A CA 0.610 52.649 52.037 0.004 0.000 0.755 264 A CB -0.834 18.172 19.000 0.011 0.000 0.980 264 A HN 0.559 nan 8.150 nan 0.000 0.506 265 S N 2.317 118.035 115.700 0.031 0.000 2.472 265 S HA 0.316 4.798 4.470 0.020 0.000 0.191 265 S C -0.333 174.301 174.600 0.056 0.000 1.244 265 S CA -0.451 57.771 58.200 0.037 0.000 1.227 265 S CB -0.467 62.755 63.200 0.036 0.000 1.381 265 S HN 0.789 nan 8.310 nan 0.000 0.394 266 L N 2.519 123.776 121.223 0.057 0.000 2.601 266 L HA 0.209 4.561 4.340 0.020 0.000 0.277 266 L C -0.106 176.805 176.870 0.068 0.000 1.219 266 L CA 0.672 55.557 54.840 0.075 0.000 0.915 266 L CB 0.313 42.409 42.059 0.062 0.000 1.160 266 L HN 0.427 nan 8.230 nan 0.000 0.494 267 K N 4.178 124.628 120.400 0.084 0.000 2.295 267 K HA 0.685 5.017 4.320 0.020 0.000 0.239 267 K C -0.430 176.208 176.600 0.063 0.000 0.991 267 K CA -0.888 55.438 56.287 0.065 0.000 0.845 267 K CB 1.460 33.998 32.500 0.065 0.000 1.197 267 K HN 0.658 nan 8.250 nan 0.000 0.441 268 A N 1.425 124.271 122.820 0.044 0.000 2.498 268 A HA 0.034 4.366 4.320 0.020 0.000 0.239 268 A C -0.615 176.987 177.584 0.030 0.000 1.068 268 A CA -0.154 51.905 52.037 0.035 0.000 0.766 268 A CB -0.198 18.818 19.000 0.027 0.000 1.003 268 A HN 0.671 nan 8.150 nan 0.000 0.497 269 D N 1.414 121.826 120.400 0.020 0.000 2.581 269 D HA 0.309 4.961 4.640 0.020 0.000 0.238 269 D C 0.782 177.085 176.300 0.005 0.000 1.145 269 D CA 1.463 55.461 54.000 -0.003 0.000 0.866 269 D CB 0.289 41.087 40.800 -0.004 0.000 1.151 269 D HN 0.753 nan 8.370 nan 0.000 0.500 270 A N 4.898 127.719 122.820 0.002 0.000 2.483 270 A HA 0.310 4.642 4.320 0.020 0.000 0.238 270 A C -1.898 175.700 177.584 0.023 0.000 1.070 270 A CA -1.025 51.023 52.037 0.018 0.000 0.770 270 A CB -0.175 18.841 19.000 0.027 0.000 1.008 270 A HN 0.399 nan 8.150 nan 0.000 0.497 271 P HA 0.138 nan 4.420 nan 0.000 0.266 271 P C -0.656 176.656 177.300 0.020 0.000 1.195 271 P CA 0.535 63.645 63.100 0.016 0.000 0.768 271 P CB 0.341 32.046 31.700 0.008 0.000 0.838 272 I N 1.826 122.393 120.570 -0.006 0.000 2.385 272 I HA 0.161 4.343 4.170 0.020 0.000 0.294 272 I C 1.031 177.077 176.117 -0.119 0.000 0.988 272 I CA -0.589 60.668 61.300 -0.072 0.000 1.265 272 I CB 0.708 38.634 38.000 -0.125 0.000 1.388 272 I HN 0.296 nan 8.210 nan 0.000 0.480 273 D N 3.907 124.211 120.400 -0.160 0.000 2.472 273 D HA -0.048 4.604 4.640 0.020 0.000 0.237 273 D C 0.929 177.150 176.300 -0.131 0.000 1.141 273 D CA 0.388 54.319 54.000 -0.116 0.000 0.875 273 D CB 0.937 41.679 40.800 -0.097 0.000 1.192 273 D HN 0.321 nan 8.370 nan 0.000 0.450 274 K N 0.765 121.119 120.400 -0.077 0.000 2.283 274 K HA -0.095 4.237 4.320 0.020 0.000 0.202 274 K C 1.914 178.477 176.600 -0.061 0.000 1.048 274 K CA 0.980 57.228 56.287 -0.065 0.000 0.948 274 K CB 0.001 32.475 32.500 -0.044 0.000 0.742 274 K HN 0.478 nan 8.250 nan 0.000 0.458 275 S N 0.345 116.011 115.700 -0.056 0.000 2.419 275 S HA -0.123 4.359 4.470 0.020 0.000 0.235 275 S C 1.630 176.223 174.600 -0.012 0.000 1.019 275 S CA 0.865 59.051 58.200 -0.025 0.000 0.982 275 S CB -0.335 62.865 63.200 -0.001 0.000 0.789 275 S HN 0.111 nan 8.310 nan 0.000 0.490 276 I N 2.870 123.389 120.570 -0.085 0.000 3.083 276 I HA -0.034 4.148 4.170 0.020 0.000 0.273 276 I C 1.275 177.389 176.117 -0.005 0.000 1.297 276 I CA 0.468 61.720 61.300 -0.079 0.000 1.452 276 I CB -1.463 36.341 38.000 -0.328 0.000 1.078 276 I HN 0.214 nan 8.210 nan 0.000 0.484 277 D N 1.033 121.416 120.400 -0.029 0.000 2.149 277 D HA -0.122 4.530 4.640 0.020 0.000 0.201 277 D C 1.354 177.637 176.300 -0.028 0.000 0.972 277 D CA 0.604 54.575 54.000 -0.047 0.000 0.835 277 D CB -0.048 40.711 40.800 -0.068 0.000 0.966 277 D HN 0.277 nan 8.370 nan 0.000 0.476 278 K N 0.386 120.790 120.400 0.007 0.000 2.550 278 K HA -0.115 4.217 4.320 0.020 0.000 0.280 278 K C -0.629 176.038 176.600 0.113 0.000 0.987 278 K CA -0.033 56.243 56.287 -0.019 0.000 1.048 278 K CB 0.387 32.778 32.500 -0.182 0.000 0.879 278 K HN -0.064 nan 8.250 nan 0.000 0.491 279 W N 6.306 127.567 121.300 -0.064 0.000 2.291 279 W HA 0.282 4.955 4.660 0.021 0.000 0.312 279 W C -1.144 175.340 176.519 -0.060 0.000 1.061 279 W CA -1.237 56.104 57.345 -0.007 0.000 1.296 279 W CB -0.028 29.438 29.460 0.009 0.000 1.223 279 W HN 0.433 nan 8.180 nan 0.000 0.421 280 F N 4.964 125.029 119.950 0.191 0.000 2.375 280 F HA 0.426 4.964 4.527 0.018 0.000 0.333 280 F C 0.159 175.897 175.800 -0.103 0.000 1.104 280 F CA -0.014 58.047 58.000 0.102 0.000 1.149 280 F CB 0.626 39.670 39.000 0.074 0.000 1.190 280 F HN 0.025 nan 8.300 nan 0.000 0.533 281 F N 0.000 120.037 119.950 0.145 0.000 2.286 281 F HA 0.000 4.539 4.527 0.019 0.000 0.279 281 F CA 0.000 58.002 58.000 0.003 0.000 1.383 281 F CB 0.000 38.900 39.000 -0.166 0.000 1.145 281 F HN 0.000 nan 8.300 nan 0.000 0.574