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 1e6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ 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 FISG 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 0.000 174.558 174.700 -0.236 0.000 1.109 1 T CA 0.000 61.968 62.100 -0.220 0.000 1.349 1 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 2 Y N 2.496 122.821 120.300 0.042 0.000 2.330 2 Y HA 0.685 5.234 4.550 -0.001 0.000 0.336 2 Y C 1.269 177.214 175.900 0.075 0.000 1.036 2 Y CA -0.533 57.599 58.100 0.052 0.000 1.125 2 Y CB 1.593 40.079 38.460 0.044 0.000 1.194 2 Y HN 0.834 nan 8.280 nan 0.000 0.469 3 T N -2.073 112.634 114.554 0.255 0.000 2.716 3 T HA 0.788 5.137 4.350 -0.001 0.000 0.286 3 T C -0.390 174.419 174.700 0.182 0.000 1.052 3 T CA -0.967 61.246 62.100 0.188 0.000 1.024 3 T CB 1.643 70.580 68.868 0.115 0.000 1.349 3 T HN 0.522 nan 8.240 nan 0.000 0.525 4 T N -1.241 113.404 114.554 0.152 0.000 2.887 4 T HA 0.691 5.040 4.350 -0.001 0.000 0.288 4 T C -0.718 174.042 174.700 0.100 0.000 1.021 4 T CA -1.000 61.182 62.100 0.137 0.000 1.000 4 T CB 1.862 70.828 68.868 0.162 0.000 1.034 4 T HN 0.918 nan 8.240 nan 0.000 0.467 5 R N 1.902 122.468 120.500 0.110 0.000 2.337 5 R HA 0.378 4.717 4.340 -0.001 0.000 0.319 5 R C -0.707 175.649 176.300 0.093 0.000 0.954 5 R CA -0.528 55.627 56.100 0.092 0.000 0.840 5 R CB 1.217 31.568 30.300 0.085 0.000 1.164 5 R HN 0.837 nan 8.270 nan 0.000 0.472 6 Q N 5.081 124.911 119.800 0.049 0.000 2.271 6 Q HA 0.388 4.727 4.340 -0.001 0.000 0.258 6 Q C -1.061 174.952 176.000 0.021 0.000 0.936 6 Q CA -0.574 55.230 55.803 0.001 0.000 0.909 6 Q CB 1.297 30.052 28.738 0.027 0.000 1.253 6 Q HN 0.627 nan 8.270 nan 0.000 0.440 7 I N 3.942 124.505 120.570 -0.011 0.000 2.418 7 I HA 0.563 4.732 4.170 -0.001 0.000 0.287 7 I C 0.394 176.539 176.117 0.046 0.000 1.008 7 I CA -0.171 61.150 61.300 0.035 0.000 1.104 7 I CB 1.643 39.690 38.000 0.079 0.000 1.264 7 I HN 0.973 nan 8.210 nan 0.000 0.438 8 G N 4.620 113.472 108.800 0.087 0.000 2.725 8 G HA2 0.055 4.014 3.960 -0.001 0.000 0.220 8 G HA3 0.055 4.014 3.960 -0.001 0.000 0.220 8 G C -0.722 174.296 174.900 0.196 0.000 1.357 8 G CA -0.281 44.897 45.100 0.130 0.000 0.866 8 G HN 1.003 nan 8.290 nan 0.000 0.548 9 A N -0.215 122.723 122.820 0.196 0.000 2.305 9 A HA 0.763 5.082 4.320 -0.001 0.000 0.322 9 A C 0.516 178.192 177.584 0.154 0.000 1.187 9 A CA 0.464 52.602 52.037 0.170 0.000 0.825 9 A CB 1.102 20.158 19.000 0.094 0.000 1.164 9 A HN 1.084 nan 8.150 nan 0.000 0.498 10 K N 1.649 122.053 120.400 0.006 0.000 2.469 10 K HA 0.024 4.343 4.320 -0.001 0.000 0.274 10 K C -0.212 176.232 176.600 -0.260 0.000 0.983 10 K CA 0.476 56.457 56.287 -0.510 0.000 0.974 10 K CB 0.045 32.306 32.500 -0.397 0.000 0.913 10 K HN 0.775 nan 8.250 nan 0.000 0.493 11 N N 0.738 119.242 118.700 -0.326 0.000 2.815 11 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 11 N C -1.054 174.472 175.510 0.028 0.000 1.114 11 N CA 1.461 54.482 53.050 -0.048 0.000 0.717 11 N CB -1.834 36.721 38.487 0.112 0.000 1.074 11 N HN 0.855 nan 8.380 nan 0.000 0.555 12 T N -3.774 110.782 114.554 0.003 0.000 2.864 12 T HA 0.650 4.999 4.350 -0.001 0.000 0.299 12 T C 1.205 175.952 174.700 0.079 0.000 1.166 12 T CA -0.960 61.179 62.100 0.064 0.000 1.007 12 T CB 1.474 70.392 68.868 0.085 0.000 1.219 12 T HN -0.047 nan 8.240 nan 0.000 0.506 13 L N 0.212 121.478 121.223 0.072 0.000 2.291 13 L HA 0.053 4.392 4.340 -0.001 0.000 0.214 13 L C 2.228 179.150 176.870 0.086 0.000 1.120 13 L CA 1.128 56.008 54.840 0.067 0.000 0.799 13 L CB -0.422 41.668 42.059 0.051 0.000 0.925 13 L HN 0.703 nan 8.230 nan 0.000 0.446 14 E N -1.120 119.141 120.200 0.101 0.000 2.371 14 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 14 E C 0.176 176.853 176.600 0.128 0.000 1.012 14 E CA -0.006 56.453 56.400 0.098 0.000 0.860 14 E CB -0.165 29.588 29.700 0.088 0.000 0.811 14 E HN 0.295 nan 8.360 nan 0.000 0.502 15 Y N 2.382 122.694 120.300 0.019 0.000 2.721 15 Y HA -0.020 4.529 4.550 -0.001 0.000 0.329 15 Y C -0.252 175.643 175.900 -0.008 0.000 1.211 15 Y CA 0.353 58.462 58.100 0.014 0.000 1.512 15 Y CB 0.230 38.694 38.460 0.007 0.000 1.249 15 Y HN -0.251 nan 8.280 nan 0.000 0.549 16 K N 4.900 124.993 120.400 -0.512 0.000 2.523 16 K HA 0.617 4.936 4.320 -0.001 0.000 0.257 16 K C -1.863 174.380 176.600 -0.595 0.000 0.932 16 K CA -1.070 54.914 56.287 -0.506 0.000 0.812 16 K CB 2.536 34.887 32.500 -0.248 0.000 1.326 16 K HN 0.359 nan 8.250 nan 0.000 0.433 17 V N 3.245 122.831 119.914 -0.547 0.000 2.447 17 V HA 0.346 4.465 4.120 -0.001 0.000 0.292 17 V C -1.389 174.556 176.094 -0.247 0.000 1.021 17 V CA -0.850 61.266 62.300 -0.306 0.000 0.850 17 V CB 0.719 32.400 31.823 -0.238 0.000 1.005 17 V HN 0.603 nan 8.190 nan 0.000 0.426 18 Y N 4.163 124.416 120.300 -0.079 0.000 2.352 18 Y HA 0.599 5.148 4.550 -0.001 0.000 0.326 18 Y C 0.453 176.349 175.900 -0.008 0.000 1.166 18 Y CA -0.745 57.333 58.100 -0.037 0.000 1.182 18 Y CB 1.437 39.885 38.460 -0.020 0.000 1.216 18 Y HN 0.435 nan 8.280 nan 0.000 0.474 19 I N 2.862 123.522 120.570 0.149 0.000 2.365 19 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 19 I C -0.389 175.829 176.117 0.167 0.000 1.004 19 I CA -0.392 60.974 61.300 0.110 0.000 1.311 19 I CB 1.039 39.038 38.000 -0.001 0.000 1.401 19 I HN 0.587 nan 8.210 nan 0.000 0.491 20 E N 5.704 126.017 120.200 0.190 0.000 2.195 20 E HA 0.361 4.710 4.350 -0.001 0.000 0.271 20 E C -0.808 175.943 176.600 0.253 0.000 0.923 20 E CA -0.970 55.537 56.400 0.179 0.000 0.790 20 E CB 2.410 32.180 29.700 0.117 0.000 1.155 20 E HN 0.336 nan 8.360 nan 0.000 0.402 21 K N 2.833 123.347 120.400 0.190 0.000 2.339 21 K HA 0.094 4.414 4.320 -0.001 0.000 0.264 21 K C -1.063 175.545 176.600 0.013 0.000 0.986 21 K CA -0.389 55.952 56.287 0.089 0.000 0.866 21 K CB 0.571 33.133 32.500 0.102 0.000 1.103 21 K HN 0.435 nan 8.250 nan 0.000 0.441 22 D N 3.852 124.232 120.400 -0.033 0.000 2.689 22 D HA -0.194 4.445 4.640 -0.001 0.000 0.237 22 D C 0.709 177.012 176.300 0.005 0.000 1.148 22 D CA 1.708 55.694 54.000 -0.023 0.000 0.656 22 D CB -1.167 39.611 40.800 -0.036 0.000 1.050 22 D HN 1.102 nan 8.370 nan 0.000 0.426 23 G N -0.619 108.195 108.800 0.023 0.000 2.212 23 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.266 23 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.266 23 G C 0.283 175.196 174.900 0.022 0.000 0.978 23 G CA 0.838 45.952 45.100 0.023 0.000 0.632 23 G HN 0.500 nan 8.290 nan 0.000 0.537 24 K N 1.219 121.638 120.400 0.031 0.000 2.235 24 K HA 0.482 4.801 4.320 -0.001 0.000 0.266 24 K C -2.778 173.853 176.600 0.051 0.000 0.980 24 K CA -2.157 54.146 56.287 0.025 0.000 0.849 24 K CB 2.183 34.696 32.500 0.022 0.000 1.098 24 K HN -0.027 nan 8.250 nan 0.000 0.445 25 P HA -0.062 nan 4.420 nan 0.000 0.265 25 P C -0.702 176.654 177.300 0.093 0.000 1.193 25 P CA -0.301 62.834 63.100 0.059 0.000 0.765 25 P CB 0.664 32.336 31.700 -0.047 0.000 0.823 26 V N -0.014 119.985 119.914 0.142 0.000 3.141 26 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 26 V C -0.114 176.071 176.094 0.152 0.000 1.157 26 V CA -1.120 61.268 62.300 0.147 0.000 1.041 26 V CB 1.842 33.769 31.823 0.174 0.000 1.071 26 V HN 0.402 nan 8.190 nan 0.000 0.441 27 S N 1.059 116.851 115.700 0.154 0.000 2.488 27 S HA 0.481 4.950 4.470 -0.001 0.000 0.278 27 S C 1.323 175.967 174.600 0.073 0.000 1.259 27 S CA 0.101 58.382 58.200 0.135 0.000 1.061 27 S CB 0.641 63.955 63.200 0.190 0.000 0.910 27 S HN 1.734 nan 8.310 nan 0.000 0.491 28 A N 5.573 128.409 122.820 0.026 0.000 2.121 28 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 28 A C 1.531 179.093 177.584 -0.036 0.000 1.154 28 A CA 0.834 52.845 52.037 -0.043 0.000 0.679 28 A CB -0.506 18.444 19.000 -0.084 0.000 0.795 28 A HN 0.871 nan 8.150 nan 0.000 0.458 29 F N -0.197 119.598 119.950 -0.258 0.000 2.188 29 F HA 0.070 4.596 4.527 -0.001 0.000 0.289 29 F C 2.225 177.808 175.800 -0.362 0.000 1.082 29 F CA 1.366 59.123 58.000 -0.405 0.000 1.282 29 F CB -0.303 38.283 39.000 -0.690 0.000 1.060 29 F HN 0.404 nan 8.300 nan 0.000 0.493 30 H N -1.820 117.419 119.070 0.283 0.000 2.604 30 H HA 0.197 4.752 4.556 -0.001 0.000 0.273 30 H C 0.915 176.373 175.328 0.216 0.000 0.971 30 H CA 0.701 56.919 56.048 0.284 0.000 1.249 30 H CB -0.032 29.910 29.762 0.300 0.000 1.449 30 H HN 0.227 nan 8.280 nan 0.000 0.512 31 D N 0.934 121.481 120.400 0.244 0.000 2.354 31 D HA 0.113 4.752 4.640 -0.001 0.000 0.209 31 D C 0.612 176.994 176.300 0.135 0.000 1.015 31 D CA 0.185 54.307 54.000 0.203 0.000 0.867 31 D CB 1.000 41.922 40.800 0.203 0.000 0.933 31 D HN 0.284 nan 8.370 nan 0.000 0.520 32 I N 2.504 123.094 120.570 0.035 0.000 2.325 32 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 32 I C -2.290 173.797 176.117 -0.049 0.000 1.019 32 I CA -2.056 59.223 61.300 -0.035 0.000 1.302 32 I CB 1.332 39.197 38.000 -0.225 0.000 1.401 32 I HN -0.407 nan 8.210 nan 0.000 0.485 33 P HA -0.049 nan 4.420 nan 0.000 0.265 33 P C 0.507 177.718 177.300 -0.148 0.000 1.193 33 P CA -0.230 62.855 63.100 -0.026 0.000 0.765 33 P CB 0.720 32.455 31.700 0.058 0.000 0.823 34 L N 4.639 125.679 121.223 -0.306 0.000 2.017 34 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 34 L C 0.198 176.774 176.870 -0.489 0.000 1.073 34 L CA 1.744 56.266 54.840 -0.529 0.000 0.745 34 L CB -0.986 40.475 42.059 -0.997 0.000 0.894 34 L HN 0.240 nan 8.230 nan 0.000 0.432 35 Y N -0.849 119.308 120.300 -0.238 0.000 2.313 35 Y HA 0.508 5.057 4.550 -0.002 0.000 0.332 35 Y C 1.124 176.901 175.900 -0.204 0.000 1.071 35 Y CA -0.181 57.735 58.100 -0.306 0.000 1.169 35 Y CB 1.062 39.335 38.460 -0.312 0.000 1.192 35 Y HN 0.062 nan 8.280 nan 0.000 0.487 36 A N 1.323 124.102 122.820 -0.067 0.000 1.956 36 A HA 0.048 4.367 4.320 -0.001 0.000 0.212 36 A C 0.178 177.726 177.584 -0.060 0.000 1.188 36 A CA 1.055 53.070 52.037 -0.037 0.000 0.675 36 A CB 0.230 19.206 19.000 -0.039 0.000 0.845 36 A HN 0.638 nan 8.150 nan 0.000 0.455 37 D N -1.053 119.273 120.400 -0.124 0.000 2.328 37 D HA 0.173 4.813 4.640 -0.001 0.000 0.243 37 D C 0.514 176.666 176.300 -0.248 0.000 1.324 37 D CA -0.343 53.567 54.000 -0.150 0.000 0.966 37 D CB 0.877 41.601 40.800 -0.126 0.000 1.324 37 D HN 0.162 nan 8.370 nan 0.000 0.549 38 K N 1.985 122.194 120.400 -0.319 0.000 2.001 38 K HA -0.165 4.154 4.320 -0.001 0.000 0.214 38 K C 1.128 177.458 176.600 -0.450 0.000 1.050 38 K CA 1.317 57.230 56.287 -0.625 0.000 0.934 38 K CB 0.296 32.270 32.500 -0.875 0.000 0.718 38 K HN 0.210 nan 8.250 nan 0.000 0.443 39 E N 0.422 120.441 120.200 -0.301 0.000 2.338 39 E HA -0.101 4.249 4.350 -0.001 0.000 0.197 39 E C 1.040 177.544 176.600 -0.161 0.000 1.007 39 E CA 0.615 56.891 56.400 -0.207 0.000 0.849 39 E CB -0.091 29.517 29.700 -0.152 0.000 0.774 39 E HN 0.356 nan 8.360 nan 0.000 0.506 40 N N 1.187 119.785 118.700 -0.170 0.000 2.270 40 N HA -0.005 4.734 4.740 -0.001 0.000 0.198 40 N C -0.413 175.007 175.510 -0.150 0.000 1.117 40 N CA -0.023 52.950 53.050 -0.128 0.000 0.845 40 N CB 0.254 38.678 38.487 -0.104 0.000 0.980 40 N HN 0.042 nan 8.380 nan 0.000 0.486 41 N N 0.606 119.163 118.700 -0.237 0.000 2.740 41 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 41 N C -0.762 174.479 175.510 -0.448 0.000 1.062 41 N CA 0.656 53.511 53.050 -0.325 0.000 0.704 41 N CB -1.541 36.910 38.487 -0.059 0.000 0.968 41 N HN 0.406 nan 8.380 nan 0.000 0.547 42 I N 0.710 120.989 120.570 -0.484 0.000 2.339 42 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 42 I C 0.295 176.098 176.117 -0.523 0.000 0.994 42 I CA -0.550 60.552 61.300 -0.329 0.000 1.191 42 I CB 0.494 38.399 38.000 -0.158 0.000 1.343 42 I HN -0.150 nan 8.210 nan 0.000 0.458 43 F N 3.863 123.712 119.950 -0.169 0.000 2.483 43 F HA 0.415 4.941 4.527 -0.001 0.000 0.329 43 F C 0.557 176.233 175.800 -0.207 0.000 1.064 43 F CA -0.922 56.865 58.000 -0.356 0.000 0.986 43 F CB 0.832 39.276 39.000 -0.927 0.000 1.218 43 F HN 0.351 nan 8.300 nan 0.000 0.484 44 N N 2.448 121.128 118.700 -0.033 0.000 2.414 44 N HA 0.231 4.970 4.740 -0.001 0.000 0.256 44 N C -0.826 174.739 175.510 0.092 0.000 1.029 44 N CA -0.191 52.861 53.050 0.003 0.000 0.948 44 N CB 1.395 39.853 38.487 -0.048 0.000 1.102 44 N HN 0.626 nan 8.380 nan 0.000 0.496 45 M N 2.630 122.317 119.600 0.145 0.000 2.233 45 M HA 0.264 4.743 4.480 -0.001 0.000 0.355 45 M C -0.971 175.283 176.300 -0.076 0.000 1.191 45 M CA -0.599 54.770 55.300 0.115 0.000 1.101 45 M CB 0.890 33.508 32.600 0.030 0.000 1.592 45 M HN 0.022 nan 8.290 nan 0.000 0.461 46 V N 6.098 125.931 119.914 -0.134 0.000 2.364 46 V HA 0.250 4.369 4.120 -0.001 0.000 0.272 46 V C -0.196 175.767 176.094 -0.219 0.000 1.036 46 V CA -0.669 61.516 62.300 -0.192 0.000 0.880 46 V CB 1.212 32.918 31.823 -0.195 0.000 0.991 46 V HN 0.672 nan 8.190 nan 0.000 0.460 47 V N 5.581 125.357 119.914 -0.230 0.000 2.530 47 V HA 0.240 4.359 4.120 -0.001 0.000 0.282 47 V C 0.806 176.794 176.094 -0.177 0.000 1.048 47 V CA 0.097 62.260 62.300 -0.227 0.000 0.997 47 V CB 1.187 32.849 31.823 -0.268 0.000 0.987 47 V HN 1.000 nan 8.190 nan 0.000 0.477 48 E N 3.704 123.817 120.200 -0.146 0.000 2.357 48 E HA 0.356 4.705 4.350 -0.001 0.000 0.202 48 E C -0.203 176.341 176.600 -0.093 0.000 0.855 48 E CA 0.118 56.461 56.400 -0.094 0.000 1.048 48 E CB 0.792 30.451 29.700 -0.067 0.000 1.037 48 E HN 0.567 nan 8.360 nan 0.000 0.499 49 I N 2.871 123.359 120.570 -0.137 0.000 2.410 49 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 49 I C -2.616 173.384 176.117 -0.195 0.000 1.009 49 I CA -2.625 58.534 61.300 -0.236 0.000 1.111 49 I CB 1.894 39.538 38.000 -0.593 0.000 1.262 49 I HN -0.236 nan 8.210 nan 0.000 0.443 50 P HA 0.127 nan 4.420 nan 0.000 0.272 50 P C -0.472 176.746 177.300 -0.136 0.000 1.223 50 P CA -0.492 62.549 63.100 -0.098 0.000 0.784 50 P CB 0.562 32.248 31.700 -0.023 0.000 0.923 51 R N 2.570 122.944 120.500 -0.210 0.000 2.640 51 R HA -0.047 4.293 4.340 -0.001 0.000 0.270 51 R C -0.049 176.117 176.300 -0.224 0.000 1.024 51 R CA 0.277 56.146 56.100 -0.386 0.000 1.085 51 R CB -0.186 29.666 30.300 -0.747 0.000 0.963 51 R HN 0.535 nan 8.270 nan 0.000 0.426 52 W N 0.681 121.913 121.300 -0.114 0.000 3.456 52 W HA -0.250 4.410 4.660 -0.001 0.000 0.314 52 W C -0.049 176.255 176.519 -0.359 0.000 1.192 52 W CA 1.069 58.248 57.345 -0.278 0.000 0.654 52 W CB -2.857 26.462 29.460 -0.235 0.000 2.251 52 W HN 0.715 nan 8.180 nan 0.000 1.360 53 T N -2.724 111.847 114.554 0.029 0.000 2.949 53 T HA 0.674 5.023 4.350 -0.001 0.000 0.287 53 T C 0.847 175.647 174.700 0.166 0.000 1.034 53 T CA 0.161 62.288 62.100 0.046 0.000 1.018 53 T CB 2.098 70.986 68.868 0.033 0.000 1.135 53 T HN -0.095 nan 8.240 nan 0.000 0.532 54 N N -0.120 118.713 118.700 0.221 0.000 2.516 54 N HA 0.345 5.085 4.740 -0.001 0.000 0.197 54 N C 0.562 176.276 175.510 0.341 0.000 1.064 54 N CA 0.056 53.318 53.050 0.355 0.000 0.866 54 N CB 0.135 38.851 38.487 0.382 0.000 1.255 54 N HN 0.914 nan 8.380 nan 0.000 0.447 55 A N 1.466 124.443 122.820 0.262 0.000 2.561 55 A HA -0.027 4.292 4.320 -0.001 0.000 0.251 55 A C 0.405 177.908 177.584 -0.136 0.000 1.062 55 A CA 0.350 52.304 52.037 -0.138 0.000 0.761 55 A CB 0.029 18.930 19.000 -0.165 0.000 0.986 55 A HN -0.009 nan 8.150 nan 0.000 0.510 56 K N 4.260 124.563 120.400 -0.163 0.000 2.155 56 K HA 0.222 4.541 4.320 -0.001 0.000 0.240 56 K C -0.485 176.055 176.600 -0.099 0.000 1.193 56 K CA 0.237 56.481 56.287 -0.072 0.000 1.104 56 K CB -0.666 31.847 32.500 0.022 0.000 1.558 56 K HN 0.697 nan 8.250 nan 0.000 0.313 57 L N 3.070 124.229 121.223 -0.107 0.000 2.395 57 L HA 0.293 4.632 4.340 -0.001 0.000 0.269 57 L C 0.700 177.552 176.870 -0.030 0.000 1.133 57 L CA -0.122 54.691 54.840 -0.045 0.000 0.812 57 L CB 0.618 42.675 42.059 -0.002 0.000 1.125 57 L HN 0.488 nan 8.230 nan 0.000 0.452 58 E N 2.175 122.364 120.200 -0.019 0.000 2.390 58 E HA 0.382 4.732 4.350 -0.001 0.000 0.280 58 E C -1.125 175.435 176.600 -0.066 0.000 0.992 58 E CA -0.945 55.436 56.400 -0.032 0.000 0.790 58 E CB 1.535 31.234 29.700 -0.003 0.000 1.248 58 E HN 0.399 nan 8.360 nan 0.000 0.447 59 I N 2.025 122.530 120.570 -0.108 0.000 2.742 59 I HA -0.027 4.142 4.170 -0.001 0.000 0.287 59 I C 0.609 176.665 176.117 -0.102 0.000 1.186 59 I CA 0.736 61.953 61.300 -0.138 0.000 1.417 59 I CB 0.488 38.359 38.000 -0.216 0.000 1.377 59 I HN 0.505 nan 8.210 nan 0.000 0.556 60 T N 6.354 120.864 114.554 -0.073 0.000 2.817 60 T HA 0.189 4.539 4.350 -0.001 0.000 0.293 60 T C 1.058 175.783 174.700 0.042 0.000 0.964 60 T CA -0.471 61.617 62.100 -0.019 0.000 1.085 60 T CB 0.649 69.503 68.868 -0.024 0.000 0.921 60 T HN 0.590 nan 8.240 nan 0.000 0.502 61 K N 2.869 123.326 120.400 0.095 0.000 2.243 61 K HA 0.032 4.351 4.320 -0.001 0.000 0.201 61 K C 0.951 177.652 176.600 0.168 0.000 1.051 61 K CA 0.826 57.241 56.287 0.213 0.000 0.970 61 K CB 0.286 32.943 32.500 0.262 0.000 0.755 61 K HN 0.555 nan 8.250 nan 0.000 0.465 62 E N 0.959 121.224 120.200 0.108 0.000 2.437 62 E HA 0.112 4.462 4.350 -0.001 0.000 0.195 62 E C -0.823 175.818 176.600 0.068 0.000 1.029 62 E CA 0.130 56.581 56.400 0.086 0.000 0.948 62 E CB 0.447 30.190 29.700 0.072 0.000 1.082 62 E HN 0.186 nan 8.360 nan 0.000 0.456 63 E N 0.124 120.365 120.200 0.069 0.000 2.266 63 E HA 0.288 4.637 4.350 -0.001 0.000 0.268 63 E C -0.714 175.939 176.600 0.088 0.000 0.879 63 E CA -0.692 55.746 56.400 0.063 0.000 0.762 63 E CB 1.732 31.451 29.700 0.031 0.000 1.199 63 E HN -0.057 nan 8.360 nan 0.000 0.422 64 T N 3.350 117.965 114.554 0.102 0.000 2.867 64 T HA 0.057 4.406 4.350 -0.001 0.000 0.297 64 T C 1.155 175.961 174.700 0.176 0.000 0.989 64 T CA 0.348 62.520 62.100 0.119 0.000 1.159 64 T CB -0.012 68.911 68.868 0.092 0.000 0.928 64 T HN 0.562 nan 8.240 nan 0.000 0.538 65 L N 1.495 122.817 121.223 0.165 0.000 5.044 65 L HA -0.279 4.060 4.340 -0.001 0.000 0.412 65 L C 0.532 177.479 176.870 0.130 0.000 0.971 65 L CA 0.474 55.428 54.840 0.190 0.000 1.411 65 L CB -2.051 40.170 42.059 0.270 0.000 1.884 65 L HN 0.926 nan 8.230 nan 0.000 0.631 66 N N -1.940 116.809 118.700 0.081 0.000 2.727 66 N HA -0.120 4.619 4.740 -0.001 0.000 0.251 66 N C -2.120 173.321 175.510 -0.116 0.000 1.040 66 N CA 0.679 53.737 53.050 0.014 0.000 0.712 66 N CB -0.744 37.791 38.487 0.079 0.000 0.912 66 N HN 0.456 nan 8.380 nan 0.000 0.545 67 P HA 0.097 nan 4.420 nan 0.000 0.272 67 P C 0.215 177.315 177.300 -0.333 0.000 1.240 67 P CA -0.066 62.697 63.100 -0.561 0.000 0.791 67 P CB 0.930 31.827 31.700 -1.338 0.000 0.978 68 I N 2.066 122.455 120.570 -0.301 0.000 2.371 68 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 68 I C 0.882 176.898 176.117 -0.169 0.000 1.028 68 I CA -0.259 60.934 61.300 -0.179 0.000 1.345 68 I CB 0.092 38.020 38.000 -0.120 0.000 1.407 68 I HN 0.299 nan 8.210 nan 0.000 0.501 69 I N 2.699 123.229 120.570 -0.066 0.000 3.264 69 I HA 0.490 4.659 4.170 -0.001 0.000 0.315 69 I C -0.854 175.303 176.117 0.066 0.000 1.154 69 I CA -1.077 60.235 61.300 0.021 0.000 0.962 69 I CB 1.956 39.943 38.000 -0.022 0.000 1.265 69 I HN 0.484 nan 8.210 nan 0.000 0.463 70 Q N 2.024 121.875 119.800 0.085 0.000 2.286 70 Q HA 0.162 4.501 4.340 -0.001 0.000 0.257 70 Q C -0.721 175.251 176.000 -0.046 0.000 0.941 70 Q CA -0.361 55.426 55.803 -0.027 0.000 0.912 70 Q CB 1.084 29.751 28.738 -0.118 0.000 1.192 70 Q HN 0.660 nan 8.270 nan 0.000 0.410 71 D N 1.600 121.965 120.400 -0.059 0.000 2.368 71 D HA 0.126 4.765 4.640 -0.001 0.000 0.240 71 D C -0.864 175.405 176.300 -0.052 0.000 1.169 71 D CA 0.418 54.397 54.000 -0.036 0.000 0.906 71 D CB 0.837 41.628 40.800 -0.016 0.000 1.187 71 D HN 0.597 nan 8.370 nan 0.000 0.435 72 T N -0.318 114.222 114.554 -0.023 0.000 2.896 72 T HA 0.670 5.019 4.350 -0.001 0.000 0.297 72 T C -0.855 173.844 174.700 -0.002 0.000 1.108 72 T CA -1.139 60.952 62.100 -0.016 0.000 1.004 72 T CB 1.855 70.722 68.868 -0.003 0.000 1.159 72 T HN 0.182 nan 8.240 nan 0.000 0.499 73 K N 1.254 121.657 120.400 0.005 0.000 2.507 73 K HA 0.408 4.727 4.320 -0.001 0.000 0.251 73 K C -0.538 176.071 176.600 0.014 0.000 0.943 73 K CA -0.833 55.458 56.287 0.007 0.000 0.794 73 K CB 1.952 34.453 32.500 0.002 0.000 1.188 73 K HN 0.902 nan 8.250 nan 0.000 0.428 74 K N 0.918 121.326 120.400 0.012 0.000 3.156 74 K HA -0.271 4.048 4.320 -0.001 0.000 0.266 74 K C 0.633 177.246 176.600 0.021 0.000 0.966 74 K CA 0.812 57.108 56.287 0.015 0.000 0.719 74 K CB -1.611 30.898 32.500 0.015 0.000 1.333 74 K HN 1.174 nan 8.250 nan 0.000 0.468 75 G N -0.511 108.302 108.800 0.021 0.000 2.189 75 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.267 75 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.267 75 G C -0.111 174.807 174.900 0.031 0.000 0.975 75 G CA 0.960 46.075 45.100 0.025 0.000 0.644 75 G HN 0.244 nan 8.290 nan 0.000 0.537 76 K N 0.014 120.434 120.400 0.034 0.000 2.259 76 K HA 0.604 4.924 4.320 -0.001 0.000 0.249 76 K C 0.681 177.304 176.600 0.038 0.000 0.942 76 K CA -1.098 55.219 56.287 0.050 0.000 0.816 76 K CB 1.724 34.265 32.500 0.068 0.000 1.155 76 K HN 0.184 nan 8.250 nan 0.000 0.428 77 L N 2.146 123.395 121.223 0.044 0.000 2.540 77 L HA 0.049 4.388 4.340 -0.001 0.000 0.276 77 L C 1.056 177.877 176.870 -0.081 0.000 1.212 77 L CA 0.260 55.071 54.840 -0.048 0.000 0.893 77 L CB 0.014 42.051 42.059 -0.038 0.000 1.138 77 L HN 0.363 nan 8.230 nan 0.000 0.491 78 R N 3.477 123.858 120.500 -0.199 0.000 2.265 78 R HA 0.450 4.789 4.340 -0.001 0.000 0.319 78 R C -1.475 174.639 176.300 -0.311 0.000 1.006 78 R CA -0.409 55.612 56.100 -0.131 0.000 0.880 78 R CB 0.599 30.862 30.300 -0.062 0.000 1.077 78 R HN 0.320 nan 8.270 nan 0.000 0.454 79 F N 3.465 123.447 119.950 0.054 0.000 2.507 79 F HA 0.307 4.834 4.527 -0.001 0.000 0.325 79 F C -0.058 175.796 175.800 0.089 0.000 1.116 79 F CA -0.928 57.119 58.000 0.079 0.000 0.930 79 F CB 2.030 41.073 39.000 0.071 0.000 1.146 79 F HN 0.114 nan 8.300 nan 0.000 0.447 80 V N 4.989 125.090 119.914 0.311 0.000 2.555 80 V HA 0.279 4.399 4.120 -0.001 0.000 0.286 80 V C 0.414 176.627 176.094 0.198 0.000 1.044 80 V CA -0.752 61.686 62.300 0.231 0.000 1.026 80 V CB 0.400 32.421 31.823 0.329 0.000 0.981 80 V HN 0.549 nan 8.190 nan 0.000 0.480 81 R N 3.262 123.796 120.500 0.056 0.000 2.615 81 R HA 0.274 4.613 4.340 -0.001 0.000 0.270 81 R C -0.090 176.299 176.300 0.148 0.000 1.081 81 R CA -0.598 55.545 56.100 0.073 0.000 1.154 81 R CB 0.050 30.221 30.300 -0.215 0.000 1.063 81 R HN 0.595 nan 8.270 nan 0.000 0.519 82 N N 0.758 119.651 118.700 0.321 0.000 2.430 82 N HA 0.088 4.827 4.740 -0.001 0.000 0.265 82 N C -0.681 175.153 175.510 0.540 0.000 1.100 82 N CA 0.075 53.374 53.050 0.415 0.000 0.961 82 N CB 0.638 39.313 38.487 0.314 0.000 1.075 82 N HN 0.363 nan 8.380 nan 0.000 0.478 83 C N 3.633 123.170 119.300 0.395 0.000 2.271 83 C HA 0.293 4.752 4.460 -0.001 0.000 0.323 83 C C 0.632 175.699 174.990 0.128 0.000 1.245 83 C CA -1.232 57.916 59.018 0.217 0.000 1.548 83 C CB -1.311 26.437 27.740 0.013 0.000 2.214 83 C HN 0.641 nan 8.230 nan 0.000 0.477 84 F N 6.951 126.573 119.950 -0.547 0.000 2.635 84 F HA 0.163 4.689 4.527 -0.001 0.000 0.379 84 F C -1.016 174.400 175.800 -0.640 0.000 1.094 84 F CA -0.906 56.447 58.000 -1.079 0.000 1.300 84 F CB 0.840 38.631 39.000 -2.015 0.000 1.035 84 F HN 0.475 nan 8.300 nan 0.000 0.581 85 P HA 0.036 nan 4.420 nan 0.000 0.254 85 P C -0.867 176.224 177.300 -0.349 0.000 1.494 85 P CA 0.230 62.406 63.100 -1.540 0.000 0.961 85 P CB -0.092 30.694 31.700 -1.523 0.000 1.493 86 H N 0.114 119.328 119.070 0.240 0.000 2.481 86 H HA 0.263 4.818 4.556 -0.001 0.000 0.339 86 H C -0.252 175.387 175.328 0.519 0.000 1.131 86 H CA -0.199 56.085 56.048 0.393 0.000 1.301 86 H CB 1.092 31.110 29.762 0.427 0.000 1.476 86 H HN 0.227 nan 8.280 nan 0.000 0.529 87 H N 1.015 120.310 119.070 0.375 0.000 2.638 87 H HA 0.329 4.884 4.556 -0.001 0.000 0.303 87 H C 0.770 176.307 175.328 0.348 0.000 1.034 87 H CA -0.009 56.135 56.048 0.160 0.000 1.225 87 H CB 0.221 29.915 29.762 -0.113 0.000 1.394 87 H HN 0.991 nan 8.280 nan 0.000 0.477 88 G N 3.339 112.349 108.800 0.351 0.000 2.582 88 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.288 88 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.288 88 G C -0.767 174.336 174.900 0.338 0.000 1.247 88 G CA 0.294 45.575 45.100 0.301 0.000 0.972 88 G HN 0.634 nan 8.290 nan 0.000 0.557 89 Y N 0.880 121.184 120.300 0.006 0.000 2.346 89 Y HA 0.431 4.981 4.550 -0.001 0.000 0.330 89 Y C 1.864 177.458 175.900 -0.510 0.000 1.178 89 Y CA 0.350 58.192 58.100 -0.430 0.000 1.331 89 Y CB 0.836 39.047 38.460 -0.415 0.000 1.253 89 Y HN 0.594 nan 8.280 nan 0.000 0.529 90 I N -0.743 119.336 120.570 -0.819 0.000 3.875 90 I HA 0.307 4.476 4.170 -0.001 0.000 0.329 90 I C -0.686 174.864 176.117 -0.944 0.000 1.295 90 I CA 0.013 60.856 61.300 -0.762 0.000 1.129 90 I CB -0.231 37.318 38.000 -0.750 0.000 1.008 90 I HN 0.493 nan 8.210 nan 0.000 0.413 91 H N -0.538 118.293 119.070 -0.399 0.000 2.980 91 H HA 0.454 5.009 4.556 -0.001 0.000 0.367 91 H C -0.735 174.454 175.328 -0.230 0.000 1.206 91 H CA -0.997 54.874 56.048 -0.294 0.000 1.126 91 H CB 0.492 30.139 29.762 -0.191 0.000 1.838 91 H HN -0.046 nan 8.280 nan 0.000 0.552 92 N N 1.425 120.065 118.700 -0.099 0.000 2.431 92 N HA -0.009 4.730 4.740 -0.001 0.000 0.265 92 N C -1.057 174.412 175.510 -0.068 0.000 1.184 92 N CA 0.219 53.196 53.050 -0.121 0.000 0.943 92 N CB 0.338 38.735 38.487 -0.149 0.000 1.080 92 N HN 0.479 nan 8.380 nan 0.000 0.477 93 Y N 1.390 121.555 120.300 -0.225 0.000 2.330 93 Y HA 0.581 5.130 4.550 -0.001 0.000 0.336 93 Y C 0.671 176.420 175.900 -0.252 0.000 1.036 93 Y CA -0.081 57.885 58.100 -0.223 0.000 1.125 93 Y CB 0.936 39.240 38.460 -0.261 0.000 1.194 93 Y HN 0.578 nan 8.280 nan 0.000 0.469 94 G N 2.099 110.507 108.800 -0.653 0.000 2.694 94 G HA2 0.723 4.683 3.960 -0.001 0.000 0.246 94 G HA3 0.723 4.683 3.960 -0.001 0.000 0.246 94 G C -1.893 172.632 174.900 -0.625 0.000 1.205 94 G CA -0.304 44.496 45.100 -0.499 0.000 0.891 94 G HN 0.980 nan 8.290 nan 0.000 0.515 95 A N -1.478 121.055 122.820 -0.478 0.000 2.588 95 A HA 0.777 5.096 4.320 -0.001 0.000 0.290 95 A C -2.138 175.225 177.584 -0.368 0.000 1.136 95 A CA -0.554 51.202 52.037 -0.468 0.000 0.681 95 A CB 1.311 20.109 19.000 -0.338 0.000 1.282 95 A HN 0.711 nan 8.150 nan 0.000 0.421 96 F N 1.573 121.351 119.950 -0.286 0.000 2.427 96 F HA 0.526 5.053 4.527 -0.001 0.000 0.346 96 F C -1.908 173.732 175.800 -0.266 0.000 1.120 96 F CA -2.699 55.131 58.000 -0.282 0.000 1.033 96 F CB 1.611 40.412 39.000 -0.331 0.000 1.126 96 F HN 0.271 nan 8.300 nan 0.000 0.462 97 P HA 0.021 nan 4.420 nan 0.000 0.273 97 P C -0.779 176.350 177.300 -0.284 0.000 1.250 97 P CA 0.078 63.089 63.100 -0.149 0.000 0.793 97 P CB 0.649 32.254 31.700 -0.157 0.000 1.011 98 Q N -2.616 116.881 119.800 -0.506 0.000 2.475 98 Q HA -0.149 4.190 4.340 -0.001 0.000 0.280 98 Q C -0.056 175.618 176.000 -0.543 0.000 1.234 98 Q CA 1.015 55.944 55.803 -1.456 0.000 0.873 98 Q CB -2.623 25.284 28.738 -1.384 0.000 1.256 98 Q HN 0.801 nan 8.270 nan 0.000 0.475 99 T N -3.676 110.872 114.554 -0.011 0.000 2.883 99 T HA 0.737 5.086 4.350 -0.001 0.000 0.296 99 T C -1.464 173.609 174.700 0.622 0.000 1.117 99 T CA -0.807 61.488 62.100 0.325 0.000 1.006 99 T CB 2.450 71.424 68.868 0.178 0.000 1.191 99 T HN 0.328 nan 8.240 nan 0.000 0.508 100 W N 1.080 122.595 121.300 0.358 0.000 3.615 100 W HA 0.437 5.096 4.660 -0.001 0.000 0.319 100 W C -1.508 175.179 176.519 0.280 0.000 1.172 100 W CA -0.774 56.789 57.345 0.364 0.000 1.240 100 W CB 1.573 31.313 29.460 0.468 0.000 1.313 100 W HN 0.717 nan 8.180 nan 0.000 0.487 101 E N 3.929 124.173 120.200 0.073 0.000 1.893 101 E HA 0.014 4.364 4.350 -0.001 0.000 0.269 101 E C -0.254 176.073 176.600 -0.455 0.000 1.129 101 E CA -0.081 56.304 56.400 -0.025 0.000 0.904 101 E CB 0.559 30.256 29.700 -0.005 0.000 1.077 101 E HN 0.290 nan 8.360 nan 0.000 0.407 102 D N 4.428 124.571 120.400 -0.428 0.000 2.502 102 D HA -0.056 4.584 4.640 -0.001 0.000 0.249 102 D C -1.387 174.697 176.300 -0.359 0.000 1.188 102 D CA -1.221 52.318 54.000 -0.769 0.000 0.890 102 D CB 0.999 41.592 40.800 -0.345 0.000 1.140 102 D HN 0.165 nan 8.370 nan 0.000 0.505 103 P HA 0.006 nan 4.420 nan 0.000 0.245 103 P C 0.311 177.558 177.300 -0.088 0.000 1.206 103 P CA 0.177 63.160 63.100 -0.195 0.000 0.781 103 P CB 0.536 32.159 31.700 -0.128 0.000 0.994 104 N N -0.132 118.509 118.700 -0.097 0.000 2.336 104 N HA 0.083 4.822 4.740 -0.001 0.000 0.189 104 N C 0.124 175.636 175.510 0.004 0.000 1.113 104 N CA 0.219 53.261 53.050 -0.015 0.000 0.858 104 N CB 1.145 39.647 38.487 0.025 0.000 0.970 104 N HN 0.109 nan 8.380 nan 0.000 0.471 105 V N -0.141 119.784 119.914 0.019 0.000 2.808 105 V HA 0.293 4.412 4.120 -0.001 0.000 0.308 105 V C -0.811 175.368 176.094 0.141 0.000 1.099 105 V CA -0.794 61.529 62.300 0.038 0.000 0.920 105 V CB 2.278 34.089 31.823 -0.019 0.000 1.014 105 V HN 0.006 nan 8.190 nan 0.000 0.425 106 S N 5.255 121.021 115.700 0.110 0.000 2.505 106 S HA 0.386 4.855 4.470 -0.001 0.000 0.276 106 S C -0.123 174.609 174.600 0.220 0.000 1.274 106 S CA -0.273 58.016 58.200 0.149 0.000 1.053 106 S CB -0.188 63.052 63.200 0.066 0.000 0.919 106 S HN 0.823 nan 8.310 nan 0.000 0.490 107 H N 6.373 125.455 119.070 0.020 0.000 2.690 107 H HA 0.148 4.703 4.556 -0.001 0.000 0.314 107 H C -1.293 174.082 175.328 0.078 0.000 1.069 107 H CA -2.015 54.078 56.048 0.075 0.000 1.436 107 H CB 0.990 30.832 29.762 0.133 0.000 1.462 107 H HN 0.601 nan 8.280 nan 0.000 0.511 108 P HA -0.202 nan 4.420 nan 0.000 0.216 108 P C 0.736 178.144 177.300 0.178 0.000 1.153 108 P CA 1.246 64.433 63.100 0.146 0.000 0.858 108 P CB 0.486 32.257 31.700 0.118 0.000 0.789 109 E N -0.175 120.194 120.200 0.283 0.000 2.106 109 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 109 E C 1.983 178.640 176.600 0.096 0.000 0.984 109 E CA 2.088 58.706 56.400 0.363 0.000 0.806 109 E CB -1.157 28.983 29.700 0.734 0.000 0.750 109 E HN 0.450 nan 8.360 nan 0.000 0.458 110 T N -2.689 111.884 114.554 0.032 0.000 3.001 110 T HA 0.194 4.543 4.350 -0.001 0.000 0.251 110 T C 0.367 174.996 174.700 -0.117 0.000 1.040 110 T CA -0.355 61.638 62.100 -0.178 0.000 0.985 110 T CB 0.058 68.738 68.868 -0.313 0.000 1.011 110 T HN -0.045 nan 8.240 nan 0.000 0.509 111 K N 1.216 121.606 120.400 -0.017 0.000 3.096 111 K HA -0.085 4.234 4.320 -0.001 0.000 0.266 111 K C -0.167 176.407 176.600 -0.044 0.000 1.043 111 K CA 0.483 56.762 56.287 -0.013 0.000 0.758 111 K CB -2.152 30.330 32.500 -0.030 0.000 1.260 111 K HN 0.772 nan 8.250 nan 0.000 0.481 112 A N -0.432 122.356 122.820 -0.053 0.000 2.604 112 A HA 0.604 4.923 4.320 -0.001 0.000 0.295 112 A C -0.027 177.479 177.584 -0.130 0.000 1.067 112 A CA -0.417 51.559 52.037 -0.101 0.000 0.683 112 A CB 1.324 20.225 19.000 -0.165 0.000 1.281 112 A HN 0.409 nan 8.150 nan 0.000 0.407 113 V N 0.294 120.140 119.914 -0.114 0.000 3.096 113 V HA 0.679 4.798 4.120 -0.001 0.000 0.306 113 V C 0.907 176.799 176.094 -0.336 0.000 1.088 113 V CA 0.212 62.440 62.300 -0.120 0.000 1.129 113 V CB 0.457 32.241 31.823 -0.065 0.000 1.014 113 V HN 1.677 nan 8.190 nan 0.000 0.486 114 G N 1.526 110.080 108.800 -0.409 0.000 2.634 114 G HA2 0.298 4.257 3.960 -0.001 0.000 0.255 114 G HA3 0.298 4.257 3.960 -0.001 0.000 0.255 114 G C 0.356 175.119 174.900 -0.228 0.000 1.205 114 G CA 0.253 45.098 45.100 -0.426 0.000 0.884 114 G HN 1.119 nan 8.290 nan 0.000 0.549 115 D N -1.092 119.211 120.400 -0.162 0.000 2.325 115 D HA -0.039 4.600 4.640 -0.001 0.000 0.234 115 D C 0.984 177.275 176.300 -0.015 0.000 1.122 115 D CA -0.318 53.635 54.000 -0.079 0.000 0.850 115 D CB -0.311 40.460 40.800 -0.050 0.000 0.921 115 D HN 0.395 nan 8.370 nan 0.000 0.513 116 N N -0.200 118.459 118.700 -0.068 0.000 2.828 116 N HA -0.164 4.575 4.740 -0.001 0.000 0.248 116 N C -1.333 174.418 175.510 0.402 0.000 1.044 116 N CA 1.214 54.330 53.050 0.110 0.000 0.851 116 N CB -0.827 37.791 38.487 0.220 0.000 1.136 116 N HN 0.323 nan 8.380 nan 0.000 0.572 117 D N -1.126 119.412 120.400 0.230 0.000 2.414 117 D HA 0.505 5.144 4.640 -0.001 0.000 0.241 117 D C -2.407 174.011 176.300 0.197 0.000 1.008 117 D CA -1.422 52.705 54.000 0.212 0.000 1.001 117 D CB 0.881 41.714 40.800 0.056 0.000 1.277 117 D HN -0.050 nan 8.370 nan 0.000 0.538 118 P HA 0.114 nan 4.420 nan 0.000 0.269 118 P C 0.129 177.412 177.300 -0.028 0.000 1.215 118 P CA -0.229 62.851 63.100 -0.033 0.000 0.780 118 P CB 0.660 32.163 31.700 -0.327 0.000 0.898 119 I N 2.192 122.767 120.570 0.009 0.000 2.815 119 I HA -0.042 4.127 4.170 -0.001 0.000 0.291 119 I C 0.153 176.126 176.117 -0.240 0.000 1.209 119 I CA 0.352 61.623 61.300 -0.048 0.000 1.431 119 I CB 0.300 38.294 38.000 -0.010 0.000 1.351 119 I HN 0.258 nan 8.210 nan 0.000 0.585 120 D N 6.707 126.948 120.400 -0.265 0.000 2.255 120 D HA 0.335 4.974 4.640 -0.001 0.000 0.249 120 D C -0.650 175.269 176.300 -0.635 0.000 1.078 120 D CA -0.037 53.682 54.000 -0.469 0.000 0.896 120 D CB 1.893 42.464 40.800 -0.381 0.000 1.194 120 D HN 0.145 nan 8.370 nan 0.000 0.429 121 V N 2.505 121.922 119.914 -0.828 0.000 2.588 121 V HA 0.342 4.461 4.120 -0.001 0.000 0.304 121 V C -0.061 175.633 176.094 -0.667 0.000 1.042 121 V CA -0.822 60.989 62.300 -0.816 0.000 0.877 121 V CB 1.848 33.025 31.823 -1.077 0.000 0.996 121 V HN 0.314 nan 8.190 nan 0.000 0.425 122 L N 3.988 124.904 121.223 -0.511 0.000 2.295 122 L HA 0.559 4.899 4.340 -0.001 0.000 0.281 122 L C 0.085 176.762 176.870 -0.322 0.000 1.018 122 L CA -0.260 54.326 54.840 -0.424 0.000 0.841 122 L CB 1.387 43.065 42.059 -0.636 0.000 1.218 122 L HN 0.591 nan 8.230 nan 0.000 0.424 123 E N 4.658 124.718 120.200 -0.233 0.000 2.115 123 E HA 0.159 4.508 4.350 -0.001 0.000 0.282 123 E C 0.535 177.044 176.600 -0.151 0.000 0.987 123 E CA -0.357 55.933 56.400 -0.184 0.000 0.797 123 E CB 1.706 31.308 29.700 -0.164 0.000 1.086 123 E HN 0.716 nan 8.360 nan 0.000 0.397 124 I N 1.654 122.106 120.570 -0.196 0.000 3.793 124 I HA 0.329 4.498 4.170 -0.001 0.000 0.315 124 I C 0.908 176.909 176.117 -0.193 0.000 1.275 124 I CA -0.473 60.673 61.300 -0.256 0.000 1.214 124 I CB 0.104 37.786 38.000 -0.530 0.000 1.018 124 I HN 0.297 nan 8.210 nan 0.000 0.439 125 G N 2.249 110.991 108.800 -0.096 0.000 2.732 125 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.244 125 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.244 125 G C 0.841 175.767 174.900 0.043 0.000 1.226 125 G CA 0.336 45.446 45.100 0.017 0.000 0.860 125 G HN 0.682 nan 8.290 nan 0.000 0.583 126 E N -0.933 119.321 120.200 0.091 0.000 2.152 126 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 126 E C 0.727 177.342 176.600 0.026 0.000 0.983 126 E CA 0.939 57.386 56.400 0.078 0.000 0.818 126 E CB -0.235 29.521 29.700 0.094 0.000 0.758 126 E HN 0.276 nan 8.360 nan 0.000 0.467 127 T N 1.875 116.440 114.554 0.019 0.000 2.884 127 T HA 0.288 4.637 4.350 -0.001 0.000 0.298 127 T C 0.291 174.975 174.700 -0.026 0.000 0.998 127 T CA -0.408 61.702 62.100 0.017 0.000 1.124 127 T CB 0.888 69.777 68.868 0.034 0.000 0.931 127 T HN 0.094 nan 8.240 nan 0.000 0.531 128 I N 2.936 123.499 120.570 -0.012 0.000 2.471 128 I HA 0.332 4.501 4.170 -0.001 0.000 0.286 128 I C 1.010 177.133 176.117 0.009 0.000 1.079 128 I CA -0.496 60.779 61.300 -0.043 0.000 1.398 128 I CB 0.613 38.619 38.000 0.009 0.000 1.403 128 I HN 0.687 nan 8.210 nan 0.000 0.530 129 A N 7.056 129.856 122.820 -0.034 0.000 2.249 129 A HA 0.554 4.873 4.320 -0.001 0.000 0.281 129 A C -0.773 176.845 177.584 0.057 0.000 1.127 129 A CA -0.089 51.930 52.037 -0.030 0.000 0.833 129 A CB 0.433 19.346 19.000 -0.145 0.000 1.140 129 A HN 0.694 nan 8.150 nan 0.000 0.502 130 Y N -2.692 117.596 120.300 -0.019 0.000 2.499 130 Y HA 0.647 5.196 4.550 -0.002 0.000 0.347 130 Y C 0.025 175.920 175.900 -0.008 0.000 0.987 130 Y CA -0.989 57.109 58.100 -0.003 0.000 1.044 130 Y CB 0.372 38.842 38.460 0.016 0.000 1.245 130 Y HN 0.458 nan 8.280 nan 0.000 0.461 131 T N 2.814 117.461 114.554 0.155 0.000 2.902 131 T HA 0.371 4.720 4.350 -0.001 0.000 0.301 131 T C 1.152 175.911 174.700 0.098 0.000 1.012 131 T CA 1.616 63.762 62.100 0.076 0.000 1.151 131 T CB 0.114 69.070 68.868 0.146 0.000 0.946 131 T HN 1.481 nan 8.240 nan 0.000 0.542 132 G N 2.634 111.412 108.800 -0.037 0.000 2.217 132 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 132 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 132 G C 0.163 174.996 174.900 -0.112 0.000 0.990 132 G CA 0.225 45.309 45.100 -0.028 0.000 0.627 132 G HN 0.850 nan 8.290 nan 0.000 0.522 133 Q N 0.590 120.149 119.800 -0.401 0.000 2.330 133 Q HA 0.449 4.788 4.340 -0.001 0.000 0.279 133 Q C -0.274 175.519 176.000 -0.344 0.000 1.024 133 Q CA 0.010 55.401 55.803 -0.686 0.000 0.900 133 Q CB 0.819 28.672 28.738 -1.474 0.000 1.221 133 Q HN 0.309 nan 8.270 nan 0.000 0.396 134 V N 5.674 125.463 119.914 -0.209 0.000 2.334 134 V HA 0.327 4.447 4.120 -0.001 0.000 0.281 134 V C -0.510 175.536 176.094 -0.078 0.000 1.016 134 V CA -0.513 61.687 62.300 -0.167 0.000 0.832 134 V CB 0.995 32.675 31.823 -0.238 0.000 0.999 134 V HN 0.808 nan 8.190 nan 0.000 0.439 135 K N 3.426 123.777 120.400 -0.082 0.000 2.328 135 K HA 0.836 5.155 4.320 -0.001 0.000 0.246 135 K C -1.067 175.539 176.600 0.010 0.000 0.955 135 K CA -1.135 55.133 56.287 -0.032 0.000 0.817 135 K CB 1.969 34.430 32.500 -0.064 0.000 1.208 135 K HN 0.278 nan 8.250 nan 0.000 0.432 136 Q N 1.180 120.996 119.800 0.026 0.000 2.274 136 Q HA 0.368 4.707 4.340 -0.001 0.000 0.256 136 Q C -0.529 175.502 176.000 0.052 0.000 0.927 136 Q CA -0.644 55.182 55.803 0.039 0.000 0.939 136 Q CB 1.734 30.486 28.738 0.024 0.000 1.201 136 Q HN 0.571 nan 8.270 nan 0.000 0.426 137 V N -0.929 119.047 119.914 0.103 0.000 3.102 137 V HA 0.787 4.906 4.120 -0.001 0.000 0.312 137 V C -1.101 175.102 176.094 0.181 0.000 1.135 137 V CA -1.260 61.114 62.300 0.124 0.000 1.022 137 V CB 2.245 34.155 31.823 0.145 0.000 1.056 137 V HN 0.754 nan 8.190 nan 0.000 0.436 138 K N 2.324 122.811 120.400 0.145 0.000 2.221 138 K HA 0.885 5.204 4.320 -0.001 0.000 0.258 138 K C -0.337 176.371 176.600 0.179 0.000 0.944 138 K CA -0.328 56.062 56.287 0.171 0.000 0.823 138 K CB 2.201 34.751 32.500 0.084 0.000 1.113 138 K HN 1.226 nan 8.250 nan 0.000 0.431 139 A N 3.859 126.825 122.820 0.244 0.000 2.401 139 A HA 0.326 4.645 4.320 -0.001 0.000 0.259 139 A C 0.533 178.168 177.584 0.085 0.000 1.103 139 A CA -0.715 51.406 52.037 0.139 0.000 0.789 139 A CB -0.005 19.065 19.000 0.116 0.000 1.035 139 A HN 0.897 nan 8.150 nan 0.000 0.491 140 L N 1.933 123.176 121.223 0.034 0.000 2.577 140 L HA 0.420 4.759 4.340 -0.001 0.000 0.225 140 L C 1.183 178.065 176.870 0.021 0.000 1.053 140 L CA 0.667 55.523 54.840 0.026 0.000 0.866 140 L CB 0.179 42.239 42.059 0.002 0.000 1.132 140 L HN 0.854 nan 8.230 nan 0.000 0.486 141 G N -0.321 108.481 108.800 0.003 0.000 2.489 141 G HA2 0.531 4.491 3.960 -0.001 0.000 0.305 141 G HA3 0.531 4.491 3.960 -0.001 0.000 0.305 141 G C -2.150 172.750 174.900 0.001 0.000 1.311 141 G CA -0.310 44.794 45.100 0.006 0.000 0.813 141 G HN -0.131 nan 8.290 nan 0.000 0.480 142 I N -0.604 119.981 120.570 0.026 0.000 2.842 142 I HA 0.606 4.775 4.170 -0.001 0.000 0.297 142 I C -1.208 175.017 176.117 0.181 0.000 1.380 142 I CA -1.160 60.196 61.300 0.093 0.000 1.018 142 I CB 2.151 40.217 38.000 0.109 0.000 1.311 142 I HN 0.567 nan 8.210 nan 0.000 0.439 143 M N 6.094 125.848 119.600 0.257 0.000 2.383 143 M HA 0.534 5.013 4.480 -0.001 0.000 0.325 143 M C -0.242 176.274 176.300 0.361 0.000 1.092 143 M CA -0.723 54.755 55.300 0.296 0.000 0.961 143 M CB 1.982 34.714 32.600 0.219 0.000 1.672 143 M HN 0.620 nan 8.290 nan 0.000 0.438 144 A N 3.612 126.559 122.820 0.210 0.000 3.015 144 A HA 0.442 4.761 4.320 -0.001 0.000 0.293 144 A C -0.561 176.796 177.584 -0.378 0.000 1.572 144 A CA -0.474 51.276 52.037 -0.479 0.000 1.274 144 A CB -0.536 18.069 19.000 -0.658 0.000 1.156 144 A HN 0.743 nan 8.150 nan 0.000 0.562 145 L N 2.976 123.917 121.223 -0.470 0.000 2.360 145 L HA 0.300 4.640 4.340 -0.001 0.000 0.276 145 L C -0.490 176.002 176.870 -0.631 0.000 1.121 145 L CA -0.062 54.259 54.840 -0.865 0.000 0.845 145 L CB 0.479 42.071 42.059 -0.779 0.000 1.143 145 L HN 0.401 nan 8.230 nan 0.000 0.452 146 L N 5.318 126.199 121.223 -0.570 0.000 2.270 146 L HA 0.292 4.632 4.340 -0.001 0.000 0.286 146 L C -0.428 176.254 176.870 -0.312 0.000 1.059 146 L CA -0.035 54.571 54.840 -0.390 0.000 0.839 146 L CB 0.464 42.338 42.059 -0.309 0.000 1.221 146 L HN 0.663 nan 8.230 nan 0.000 0.431 147 D N 4.304 124.556 120.400 -0.247 0.000 2.359 147 D HA 0.135 4.774 4.640 -0.001 0.000 0.230 147 D C 0.377 176.602 176.300 -0.124 0.000 1.118 147 D CA 0.010 53.922 54.000 -0.147 0.000 0.844 147 D CB 0.640 41.401 40.800 -0.064 0.000 1.059 147 D HN 0.522 nan 8.370 nan 0.000 0.493 148 E N 2.437 122.565 120.200 -0.120 0.000 2.360 148 E HA -0.244 4.105 4.350 -0.001 0.000 0.238 148 E C 0.791 177.327 176.600 -0.107 0.000 1.186 148 E CA 0.537 56.873 56.400 -0.106 0.000 0.719 148 E CB -1.418 28.228 29.700 -0.091 0.000 1.236 148 E HN 0.914 nan 8.360 nan 0.000 0.386 149 G N 0.067 108.791 108.800 -0.127 0.000 2.155 149 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.257 149 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.257 149 G C -0.077 174.735 174.900 -0.146 0.000 0.983 149 G CA 0.882 45.905 45.100 -0.128 0.000 0.676 149 G HN 0.422 nan 8.290 nan 0.000 0.528 150 E N 0.162 120.262 120.200 -0.167 0.000 2.238 150 E HA 0.464 4.813 4.350 -0.001 0.000 0.267 150 E C -0.262 176.179 176.600 -0.264 0.000 0.887 150 E CA -0.730 55.554 56.400 -0.192 0.000 0.769 150 E CB 1.266 30.876 29.700 -0.150 0.000 1.187 150 E HN 0.074 nan 8.360 nan 0.000 0.416 151 T N 1.972 116.322 114.554 -0.341 0.000 2.831 151 T HA 0.015 4.364 4.350 -0.001 0.000 0.291 151 T C -0.241 174.257 174.700 -0.336 0.000 0.981 151 T CA 0.621 62.458 62.100 -0.438 0.000 1.174 151 T CB -0.098 68.416 68.868 -0.591 0.000 0.929 151 T HN 0.380 nan 8.240 nan 0.000 0.532 152 D N 3.011 123.194 120.400 -0.362 0.000 2.968 152 D HA 0.203 4.842 4.640 -0.001 0.000 0.301 152 D C -0.655 175.535 176.300 -0.182 0.000 1.226 152 D CA -0.645 53.232 54.000 -0.205 0.000 0.746 152 D CB 0.047 40.741 40.800 -0.177 0.000 1.278 152 D HN 0.486 nan 8.370 nan 0.000 0.544 153 W N 1.905 123.137 121.300 -0.113 0.000 2.364 153 W HA 0.104 4.763 4.660 -0.001 0.000 0.343 153 W C 0.915 177.331 176.519 -0.172 0.000 1.237 153 W CA 0.073 57.365 57.345 -0.087 0.000 1.319 153 W CB 0.620 30.070 29.460 -0.018 0.000 1.179 153 W HN -0.124 nan 8.180 nan 0.000 0.578 154 K N 2.890 123.342 120.400 0.087 0.000 2.483 154 K HA 0.353 4.672 4.320 -0.001 0.000 0.256 154 K C -1.002 175.538 176.600 -0.100 0.000 0.961 154 K CA -0.883 55.318 56.287 -0.144 0.000 0.873 154 K CB 1.330 33.652 32.500 -0.298 0.000 1.107 154 K HN 0.183 nan 8.250 nan 0.000 0.432 155 V N 4.445 124.232 119.914 -0.210 0.000 2.583 155 V HA 0.223 4.342 4.120 -0.001 0.000 0.287 155 V C 0.570 176.514 176.094 -0.249 0.000 1.051 155 V CA -0.603 61.572 62.300 -0.208 0.000 1.010 155 V CB 0.837 32.473 31.823 -0.313 0.000 0.988 155 V HN 0.468 nan 8.190 nan 0.000 0.478 156 I N 4.504 124.975 120.570 -0.165 0.000 2.304 156 I HA 0.693 4.863 4.170 -0.001 0.000 0.291 156 I C 0.410 176.443 176.117 -0.139 0.000 1.018 156 I CA 0.057 61.250 61.300 -0.178 0.000 1.260 156 I CB 0.687 38.612 38.000 -0.126 0.000 1.390 156 I HN 0.762 nan 8.210 nan 0.000 0.475 157 A N 7.174 129.894 122.820 -0.167 0.000 2.532 157 A HA 0.914 5.233 4.320 -0.001 0.000 0.290 157 A C -1.265 176.254 177.584 -0.108 0.000 1.143 157 A CA -0.591 51.391 52.037 -0.092 0.000 0.728 157 A CB 2.344 21.313 19.000 -0.050 0.000 1.317 157 A HN 0.622 nan 8.150 nan 0.000 0.414 158 I N 0.284 120.825 120.570 -0.048 0.000 2.656 158 I HA 0.307 4.476 4.170 -0.001 0.000 0.292 158 I C -1.095 175.018 176.117 -0.008 0.000 1.144 158 I CA -0.518 60.750 61.300 -0.052 0.000 1.038 158 I CB 1.817 39.787 38.000 -0.050 0.000 1.244 158 I HN 0.751 nan 8.210 nan 0.000 0.420 159 D N 6.765 127.156 120.400 -0.015 0.000 2.487 159 D HA 0.001 4.640 4.640 -0.001 0.000 0.243 159 D C 1.437 177.744 176.300 0.012 0.000 1.154 159 D CA 0.297 54.297 54.000 0.000 0.000 0.876 159 D CB 0.891 41.687 40.800 -0.007 0.000 1.161 159 D HN 0.557 nan 8.370 nan 0.000 0.478 160 I N 1.276 121.856 120.570 0.017 0.000 2.700 160 I HA -0.162 4.008 4.170 -0.001 0.000 0.261 160 I C 0.926 177.049 176.117 0.011 0.000 1.219 160 I CA 0.642 61.950 61.300 0.014 0.000 1.463 160 I CB -0.183 37.823 38.000 0.011 0.000 1.092 160 I HN 0.103 nan 8.210 nan 0.000 0.452 161 N N 1.239 119.947 118.700 0.014 0.000 2.398 161 N HA 0.006 4.745 4.740 -0.001 0.000 0.188 161 N C 0.215 175.736 175.510 0.018 0.000 1.122 161 N CA 0.318 53.378 53.050 0.016 0.000 0.866 161 N CB -0.250 38.249 38.487 0.022 0.000 0.970 161 N HN 0.541 nan 8.380 nan 0.000 0.462 162 D N 1.233 121.645 120.400 0.019 0.000 2.382 162 D HA 0.046 4.685 4.640 -0.001 0.000 0.245 162 D C -1.537 174.773 176.300 0.017 0.000 1.120 162 D CA -1.635 52.382 54.000 0.028 0.000 0.890 162 D CB 2.049 42.876 40.800 0.045 0.000 1.201 162 D HN -0.053 nan 8.370 nan 0.000 0.433 163 P HA -0.104 nan 4.420 nan 0.000 0.217 163 P C 1.219 178.500 177.300 -0.031 0.000 1.148 163 P CA 0.987 64.085 63.100 -0.003 0.000 0.828 163 P CB 0.221 31.922 31.700 0.002 0.000 0.783 164 L N -2.241 118.962 121.223 -0.034 0.000 2.558 164 L HA 0.131 4.470 4.340 -0.001 0.000 0.225 164 L C 2.249 179.066 176.870 -0.089 0.000 1.128 164 L CA 0.243 55.016 54.840 -0.112 0.000 0.868 164 L CB -0.735 41.247 42.059 -0.129 0.000 1.006 164 L HN -0.061 nan 8.230 nan 0.000 0.454 165 A N 1.642 124.447 122.820 -0.025 0.000 1.884 165 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 165 A C -0.108 177.457 177.584 -0.032 0.000 1.197 165 A CA 1.954 53.983 52.037 -0.013 0.000 0.637 165 A CB -1.820 17.180 19.000 0.001 0.000 0.827 165 A HN 0.268 nan 8.150 nan 0.000 0.450 166 P HA -0.144 nan 4.420 nan 0.000 0.218 166 P C 0.891 178.163 177.300 -0.047 0.000 1.146 166 P CA 1.559 64.639 63.100 -0.034 0.000 0.813 166 P CB -0.041 31.641 31.700 -0.030 0.000 0.778 167 K N -1.431 118.903 120.400 -0.111 0.000 2.393 167 K HA 0.147 4.466 4.320 -0.001 0.000 0.193 167 K C 0.276 176.819 176.600 -0.094 0.000 1.026 167 K CA 0.093 56.294 56.287 -0.145 0.000 1.064 167 K CB 0.109 32.370 32.500 -0.398 0.000 0.833 167 K HN 0.184 nan 8.250 nan 0.000 0.521 168 L N 2.073 123.262 121.223 -0.057 0.000 2.264 168 L HA 0.228 4.567 4.340 -0.001 0.000 0.287 168 L C 0.447 177.342 176.870 0.042 0.000 1.039 168 L CA -0.469 54.389 54.840 0.030 0.000 0.829 168 L CB 0.890 42.978 42.059 0.049 0.000 1.211 168 L HN 0.099 nan 8.230 nan 0.000 0.427 169 N N 0.491 119.228 118.700 0.062 0.000 2.564 169 N HA 0.124 4.864 4.740 -0.001 0.000 0.202 169 N C -0.073 175.471 175.510 0.056 0.000 1.052 169 N CA 0.145 53.226 53.050 0.052 0.000 0.872 169 N CB 0.972 39.488 38.487 0.049 0.000 1.303 169 N HN 0.503 nan 8.380 nan 0.000 0.440 170 D N -0.473 119.967 120.400 0.066 0.000 2.636 170 D HA 0.223 4.862 4.640 -0.001 0.000 0.275 170 D C 0.800 177.138 176.300 0.063 0.000 1.130 170 D CA -0.704 53.331 54.000 0.058 0.000 1.031 170 D CB 2.214 43.045 40.800 0.052 0.000 1.451 170 D HN -0.236 nan 8.370 nan 0.000 0.505 171 I N 1.444 122.042 120.570 0.047 0.000 2.264 171 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 171 I C 1.597 177.749 176.117 0.058 0.000 1.111 171 I CA 1.859 63.183 61.300 0.040 0.000 1.382 171 I CB -0.171 37.839 38.000 0.017 0.000 1.060 171 I HN 0.359 nan 8.210 nan 0.000 0.418 172 E N 0.531 120.766 120.200 0.058 0.000 2.160 172 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 172 E C 1.823 178.484 176.600 0.102 0.000 0.991 172 E CA 1.369 57.807 56.400 0.063 0.000 0.810 172 E CB -0.417 29.312 29.700 0.049 0.000 0.742 172 E HN 0.537 nan 8.360 nan 0.000 0.466 173 D N -0.191 120.294 120.400 0.142 0.000 2.219 173 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 173 D C 1.852 178.356 176.300 0.340 0.000 0.970 173 D CA 0.668 54.818 54.000 0.250 0.000 0.851 173 D CB -0.026 40.928 40.800 0.257 0.000 0.943 173 D HN 0.089 nan 8.370 nan 0.000 0.488 174 V N 1.000 121.063 119.914 0.248 0.000 2.343 174 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 174 V C 2.422 178.707 176.094 0.318 0.000 1.051 174 V CA 1.501 63.980 62.300 0.299 0.000 1.036 174 V CB -0.385 31.494 31.823 0.094 0.000 0.654 174 V HN 0.058 nan 8.190 nan 0.000 0.451 175 E N 0.613 120.921 120.200 0.180 0.000 2.204 175 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 175 E C 2.181 178.833 176.600 0.088 0.000 0.989 175 E CA 1.325 57.801 56.400 0.126 0.000 0.824 175 E CB -0.240 29.502 29.700 0.069 0.000 0.756 175 E HN 0.592 nan 8.360 nan 0.000 0.477 176 K N -1.232 119.206 120.400 0.063 0.000 2.062 176 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 176 K C 1.230 177.684 176.600 -0.243 0.000 1.051 176 K CA 1.218 57.430 56.287 -0.124 0.000 0.941 176 K CB -0.114 32.257 32.500 -0.216 0.000 0.719 176 K HN 0.203 nan 8.250 nan 0.000 0.440 177 Y N -1.397 118.930 120.300 0.045 0.000 2.481 177 Y HA 0.172 4.722 4.550 -0.001 0.000 0.258 177 Y C 0.083 175.746 175.900 -0.395 0.000 1.103 177 Y CA -0.098 57.906 58.100 -0.159 0.000 1.287 177 Y CB 0.720 39.054 38.460 -0.211 0.000 1.108 177 Y HN -0.085 nan 8.280 nan 0.000 0.529 178 F N 1.467 121.509 119.950 0.152 0.000 2.597 178 F HA 0.355 4.881 4.527 -0.001 0.000 0.336 178 F C -2.481 173.361 175.800 0.070 0.000 1.432 178 F CA -3.095 54.968 58.000 0.105 0.000 1.120 178 F CB 0.177 39.236 39.000 0.099 0.000 1.253 178 F HN -0.200 nan 8.300 nan 0.000 0.546 179 P HA 0.083 nan 4.420 nan 0.000 0.262 179 P C 0.990 178.356 177.300 0.111 0.000 1.182 179 P CA 1.432 64.592 63.100 0.099 0.000 0.761 179 P CB 1.196 32.920 31.700 0.040 0.000 0.795 180 G N 2.440 111.300 108.800 0.099 0.000 2.241 180 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.244 180 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.244 180 G C 0.663 175.631 174.900 0.113 0.000 0.998 180 G CA 0.288 45.445 45.100 0.095 0.000 0.621 180 G HN 0.547 nan 8.290 nan 0.000 0.519 181 L N 1.024 122.333 121.223 0.143 0.000 2.017 181 L HA 0.223 4.562 4.340 -0.001 0.000 0.208 181 L C 2.761 179.697 176.870 0.111 0.000 1.073 181 L CA 2.644 57.565 54.840 0.135 0.000 0.745 181 L CB -0.542 41.616 42.059 0.165 0.000 0.894 181 L HN 0.430 nan 8.230 nan 0.000 0.432 182 L N -0.789 120.486 121.223 0.087 0.000 2.083 182 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 182 L C 2.783 179.673 176.870 0.034 0.000 1.083 182 L CA 1.551 56.421 54.840 0.050 0.000 0.752 182 L CB -0.546 41.526 42.059 0.021 0.000 0.899 182 L HN 0.329 nan 8.230 nan 0.000 0.433 183 R N 0.348 120.874 120.500 0.044 0.000 2.092 183 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 183 R C 2.316 178.662 176.300 0.076 0.000 1.119 183 R CA 1.260 57.382 56.100 0.037 0.000 0.970 183 R CB -0.172 30.156 30.300 0.045 0.000 0.864 183 R HN 0.309 nan 8.270 nan 0.000 0.440 184 A N -0.106 122.778 122.820 0.108 0.000 1.969 184 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 184 A C 2.069 179.710 177.584 0.095 0.000 1.169 184 A CA 1.799 53.922 52.037 0.144 0.000 0.635 184 A CB -0.634 18.467 19.000 0.169 0.000 0.810 184 A HN 0.427 nan 8.150 nan 0.000 0.445 185 T N 0.444 115.080 114.554 0.138 0.000 2.777 185 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 185 T C 2.022 176.933 174.700 0.351 0.000 1.040 185 T CA 1.257 63.526 62.100 0.282 0.000 1.141 185 T CB -0.397 68.650 68.868 0.297 0.000 0.868 185 T HN 0.679 nan 8.240 nan 0.000 0.444 186 N N 1.323 120.095 118.700 0.121 0.000 2.084 186 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 186 N C 1.960 177.619 175.510 0.249 0.000 1.030 186 N CA 1.699 54.721 53.050 -0.046 0.000 0.849 186 N CB -0.149 38.166 38.487 -0.287 0.000 1.012 186 N HN 0.594 nan 8.380 nan 0.000 0.423 187 E N -0.499 119.815 120.200 0.191 0.000 2.051 187 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 187 E C 2.008 178.738 176.600 0.216 0.000 0.991 187 E CA 1.101 57.625 56.400 0.206 0.000 0.799 187 E CB -0.528 29.293 29.700 0.202 0.000 0.748 187 E HN 0.488 nan 8.360 nan 0.000 0.449 188 W N 0.182 121.450 121.300 -0.053 0.000 2.318 188 W HA -0.236 4.423 4.660 -0.001 0.000 0.313 188 W C 1.816 178.207 176.519 -0.213 0.000 1.221 188 W CA 1.967 59.139 57.345 -0.288 0.000 1.266 188 W CB -0.404 28.654 29.460 -0.671 0.000 1.150 188 W HN 0.127 nan 8.180 nan 0.000 0.496 189 F N -0.126 120.088 119.950 0.441 0.000 2.558 189 F HA 0.022 4.549 4.527 -0.001 0.000 0.298 189 F C 2.380 178.373 175.800 0.321 0.000 1.119 189 F CA 1.235 59.461 58.000 0.377 0.000 1.451 189 F CB -0.630 38.606 39.000 0.394 0.000 1.091 189 F HN -0.209 nan 8.300 nan 0.000 0.563 190 R N 0.287 121.036 120.500 0.415 0.000 2.093 190 R HA 0.022 4.362 4.340 -0.001 0.000 0.224 190 R C 2.037 178.391 176.300 0.089 0.000 1.101 190 R CA 1.608 57.854 56.100 0.243 0.000 0.979 190 R CB -0.239 30.217 30.300 0.260 0.000 0.877 190 R HN 0.398 nan 8.270 nan 0.000 0.441 191 I N -1.942 118.647 120.570 0.033 0.000 4.057 191 I HA 0.059 4.228 4.170 -0.001 0.000 0.334 191 I C 1.588 177.566 176.117 -0.231 0.000 1.308 191 I CA -0.118 61.130 61.300 -0.087 0.000 1.125 191 I CB -0.042 37.923 38.000 -0.058 0.000 1.034 191 I HN 0.011 nan 8.210 nan 0.000 0.401 192 Y N 2.085 122.033 120.300 -0.588 0.000 2.483 192 Y HA 0.080 4.629 4.550 -0.001 0.000 0.291 192 Y C 1.675 177.267 175.900 -0.512 0.000 1.143 192 Y CA 0.785 58.392 58.100 -0.822 0.000 1.289 192 Y CB -0.803 36.652 38.460 -1.675 0.000 0.983 192 Y HN 0.087 nan 8.280 nan 0.000 0.556 193 K N 0.255 120.164 120.400 -0.817 0.000 2.358 193 K HA 0.253 4.572 4.320 -0.001 0.000 0.197 193 K C 1.590 177.956 176.600 -0.391 0.000 1.025 193 K CA 0.213 56.103 56.287 -0.662 0.000 1.104 193 K CB 0.139 32.222 32.500 -0.695 0.000 0.855 193 K HN 0.369 nan 8.250 nan 0.000 0.531 194 I N 1.718 122.094 120.570 -0.323 0.000 2.286 194 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 194 I C -0.976 174.994 176.117 -0.244 0.000 1.115 194 I CA 1.127 62.296 61.300 -0.220 0.000 1.392 194 I CB -0.831 37.081 38.000 -0.148 0.000 1.065 194 I HN 0.005 nan 8.210 nan 0.000 0.418 195 P HA -0.104 nan 4.420 nan 0.000 0.226 195 P C 0.558 177.629 177.300 -0.383 0.000 1.153 195 P CA 1.159 63.909 63.100 -0.584 0.000 0.777 195 P CB -0.026 30.968 31.700 -1.177 0.000 0.794 196 D N -1.792 118.433 120.400 -0.292 0.000 2.340 196 D HA 0.144 4.783 4.640 -0.001 0.000 0.220 196 D C 1.560 177.780 176.300 -0.134 0.000 1.039 196 D CA 0.746 54.631 54.000 -0.192 0.000 0.866 196 D CB -0.312 40.369 40.800 -0.197 0.000 0.913 196 D HN 0.102 nan 8.370 nan 0.000 0.523 197 G N 0.809 109.530 108.800 -0.132 0.000 2.141 197 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.231 197 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.231 197 G C 0.305 175.148 174.900 -0.095 0.000 0.984 197 G CA -0.183 44.865 45.100 -0.087 0.000 0.660 197 G HN 0.298 nan 8.290 nan 0.000 0.525 198 K N 0.431 120.751 120.400 -0.134 0.000 2.139 198 K HA 0.557 4.876 4.320 -0.001 0.000 0.243 198 K C -2.360 174.164 176.600 -0.126 0.000 0.983 198 K CA -2.004 54.203 56.287 -0.133 0.000 0.890 198 K CB 1.266 33.663 32.500 -0.173 0.000 1.090 198 K HN -0.006 nan 8.250 nan 0.000 0.445 199 P HA -0.030 nan 4.420 nan 0.000 0.273 199 P C -0.856 176.383 177.300 -0.101 0.000 1.250 199 P CA -0.340 62.708 63.100 -0.088 0.000 0.793 199 P CB 0.460 32.116 31.700 -0.073 0.000 1.011 200 E N 1.417 121.574 120.200 -0.072 0.000 2.383 200 E HA 0.028 4.377 4.350 -0.001 0.000 0.264 200 E C -0.160 176.406 176.600 -0.058 0.000 1.050 200 E CA -0.379 55.987 56.400 -0.057 0.000 0.896 200 E CB 0.296 29.984 29.700 -0.020 0.000 0.982 200 E HN 0.292 nan 8.360 nan 0.000 0.424 201 N N 1.240 119.911 118.700 -0.047 0.000 2.405 201 N HA 0.268 5.007 4.740 -0.001 0.000 0.269 201 N C -0.388 175.082 175.510 -0.066 0.000 1.249 201 N CA 0.025 53.027 53.050 -0.081 0.000 0.974 201 N CB 1.192 39.623 38.487 -0.093 0.000 1.204 201 N HN 0.688 nan 8.380 nan 0.000 0.565 202 Q N -0.156 119.551 119.800 -0.155 0.000 2.495 202 Q HA 0.702 5.041 4.340 -0.001 0.000 0.287 202 Q C -1.638 174.207 176.000 -0.258 0.000 1.078 202 Q CA -0.711 55.035 55.803 -0.095 0.000 0.793 202 Q CB 1.370 30.061 28.738 -0.078 0.000 1.459 202 Q HN 0.509 nan 8.270 nan 0.000 0.422 203 F N 0.203 120.097 119.950 -0.093 0.000 2.561 203 F HA 0.817 5.343 4.527 -0.001 0.000 0.321 203 F C 0.754 176.425 175.800 -0.216 0.000 1.065 203 F CA -0.568 57.345 58.000 -0.145 0.000 0.934 203 F CB 2.497 41.455 39.000 -0.070 0.000 1.215 203 F HN 0.851 nan 8.300 nan 0.000 0.471 204 A N 1.015 123.723 122.820 -0.186 0.000 2.257 204 A HA 0.647 4.966 4.320 -0.001 0.000 0.289 204 A C -0.549 176.814 177.584 -0.367 0.000 1.095 204 A CA -0.448 51.288 52.037 -0.501 0.000 0.836 204 A CB -0.194 18.196 19.000 -1.016 0.000 1.111 204 A HN 0.852 nan 8.150 nan 0.000 0.497 205 F N -0.732 119.228 119.950 0.017 0.000 3.084 205 F HA -0.244 4.282 4.527 -0.001 0.000 0.286 205 F C 1.124 176.928 175.800 0.007 0.000 0.855 205 F CA 0.861 58.868 58.000 0.011 0.000 1.091 205 F CB -2.712 36.282 39.000 -0.010 0.000 1.177 205 F HN 0.766 nan 8.300 nan 0.000 0.542 206 S N -2.114 113.651 115.700 0.107 0.000 3.587 206 S HA 0.002 4.472 4.470 -0.001 0.000 0.337 206 S C 1.614 176.242 174.600 0.047 0.000 1.119 206 S CA 1.157 59.402 58.200 0.074 0.000 0.976 206 S CB -1.586 61.654 63.200 0.067 0.000 0.922 206 S HN 2.378 nan 8.310 nan 0.000 0.503 207 G N 0.417 109.252 108.800 0.058 0.000 2.162 207 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 207 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 207 G C -0.200 174.619 174.900 -0.136 0.000 0.976 207 G CA 0.658 45.661 45.100 -0.163 0.000 0.655 207 G HN 1.003 nan 8.290 nan 0.000 0.533 208 E N 0.572 120.786 120.200 0.024 0.000 2.442 208 E HA 0.460 4.809 4.350 -0.001 0.000 0.262 208 E C 0.672 177.263 176.600 -0.015 0.000 1.004 208 E CA 0.081 56.483 56.400 0.003 0.000 0.928 208 E CB 0.454 30.170 29.700 0.026 0.000 0.937 208 E HN 0.867 nan 8.360 nan 0.000 0.446 209 A N 5.700 128.491 122.820 -0.048 0.000 2.316 209 A HA 0.199 4.519 4.320 -0.001 0.000 0.311 209 A C -0.287 177.254 177.584 -0.072 0.000 1.339 209 A CA -0.718 51.294 52.037 -0.041 0.000 0.960 209 A CB 0.348 19.325 19.000 -0.038 0.000 1.152 209 A HN 0.475 nan 8.150 nan 0.000 0.547 210 K N 1.845 122.168 120.400 -0.128 0.000 2.276 210 K HA 0.053 4.372 4.320 -0.001 0.000 0.259 210 K C 0.555 177.107 176.600 -0.080 0.000 1.001 210 K CA -0.090 56.047 56.287 -0.250 0.000 0.927 210 K CB 0.500 32.587 32.500 -0.689 0.000 0.969 210 K HN 0.929 nan 8.250 nan 0.000 0.490 211 N N 0.227 118.915 118.700 -0.021 0.000 2.327 211 N HA -0.003 4.736 4.740 -0.001 0.000 0.257 211 N C 0.796 176.349 175.510 0.071 0.000 1.281 211 N CA -0.180 52.890 53.050 0.034 0.000 0.942 211 N CB 0.444 38.954 38.487 0.039 0.000 1.199 211 N HN 0.500 nan 8.380 nan 0.000 0.532 212 K N -0.388 120.048 120.400 0.060 0.000 2.044 212 K HA -0.271 4.048 4.320 -0.001 0.000 0.210 212 K C 1.526 178.171 176.600 0.076 0.000 1.049 212 K CA 1.690 58.017 56.287 0.067 0.000 0.927 212 K CB -0.158 32.380 32.500 0.063 0.000 0.713 212 K HN 0.441 nan 8.250 nan 0.000 0.443 213 K N 0.220 120.662 120.400 0.070 0.000 2.057 213 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 213 K C 2.002 178.627 176.600 0.042 0.000 1.049 213 K CA 1.467 57.784 56.287 0.050 0.000 0.931 213 K CB -0.747 31.773 32.500 0.033 0.000 0.714 213 K HN 0.295 nan 8.250 nan 0.000 0.440 214 Y N 0.480 120.751 120.300 -0.048 0.000 2.181 214 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 214 Y C 1.975 177.794 175.900 -0.134 0.000 1.146 214 Y CA 1.661 59.709 58.100 -0.086 0.000 1.164 214 Y CB -0.716 37.692 38.460 -0.086 0.000 0.982 214 Y HN 0.126 nan 8.280 nan 0.000 0.515 215 A N 0.229 123.141 122.820 0.152 0.000 1.883 215 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 215 A C 2.319 179.873 177.584 -0.051 0.000 1.186 215 A CA 2.008 54.059 52.037 0.024 0.000 0.624 215 A CB -1.233 17.780 19.000 0.022 0.000 0.822 215 A HN 0.527 nan 8.150 nan 0.000 0.444 216 L N -0.493 120.732 121.223 0.005 0.000 2.042 216 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 216 L C 2.150 179.009 176.870 -0.018 0.000 1.076 216 L CA 1.519 56.384 54.840 0.042 0.000 0.749 216 L CB -0.816 41.310 42.059 0.112 0.000 0.893 216 L HN 0.314 nan 8.230 nan 0.000 0.432 217 D N 0.177 120.524 120.400 -0.089 0.000 2.097 217 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 217 D C 2.246 178.433 176.300 -0.189 0.000 0.989 217 D CA 1.172 55.082 54.000 -0.150 0.000 0.827 217 D CB -0.034 40.602 40.800 -0.273 0.000 0.966 217 D HN 0.167 nan 8.370 nan 0.000 0.456 218 I N 0.861 121.257 120.570 -0.289 0.000 2.202 218 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 218 I C 2.540 178.520 176.117 -0.229 0.000 1.091 218 I CA 0.623 61.689 61.300 -0.391 0.000 1.368 218 I CB -0.877 36.632 38.000 -0.818 0.000 1.058 218 I HN 0.032 nan 8.210 nan 0.000 0.410 219 I N 0.917 121.378 120.570 -0.182 0.000 2.118 219 I HA -0.355 3.814 4.170 -0.001 0.000 0.241 219 I C 2.504 178.605 176.117 -0.026 0.000 1.070 219 I CA 1.618 62.840 61.300 -0.129 0.000 1.327 219 I CB -0.410 37.428 38.000 -0.270 0.000 1.034 219 I HN 0.205 nan 8.210 nan 0.000 0.405 220 K N 0.325 120.741 120.400 0.026 0.000 2.097 220 K HA -0.246 4.073 4.320 -0.001 0.000 0.206 220 K C 2.073 178.759 176.600 0.144 0.000 1.049 220 K CA 1.549 57.921 56.287 0.143 0.000 0.933 220 K CB -0.226 32.361 32.500 0.146 0.000 0.717 220 K HN 0.365 nan 8.250 nan 0.000 0.442 221 E N 0.652 120.881 120.200 0.049 0.000 2.058 221 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 221 E C 1.861 178.525 176.600 0.106 0.000 0.997 221 E CA 1.968 58.393 56.400 0.041 0.000 0.801 221 E CB 0.006 29.686 29.700 -0.034 0.000 0.746 221 E HN 0.415 nan 8.360 nan 0.000 0.450 222 T N -1.881 112.745 114.554 0.120 0.000 2.915 222 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 222 T C 1.823 176.727 174.700 0.341 0.000 1.071 222 T CA 1.459 63.689 62.100 0.217 0.000 1.132 222 T CB -0.473 68.506 68.868 0.185 0.000 0.878 222 T HN 0.269 nan 8.240 nan 0.000 0.479 223 H N 1.855 121.029 119.070 0.173 0.000 2.357 223 H HA 0.026 4.581 4.556 -0.001 0.000 0.301 223 H C 1.749 177.283 175.328 0.343 0.000 1.082 223 H CA 1.644 57.825 56.048 0.221 0.000 1.342 223 H CB -0.572 29.249 29.762 0.098 0.000 1.389 223 H HN 0.281 nan 8.280 nan 0.000 0.511 224 D N -0.606 119.920 120.400 0.211 0.000 2.144 224 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 224 D C 2.264 178.660 176.300 0.160 0.000 0.978 224 D CA 1.259 55.327 54.000 0.114 0.000 0.833 224 D CB -0.219 40.636 40.800 0.092 0.000 0.961 224 D HN 0.316 nan 8.370 nan 0.000 0.470 225 S N -0.013 115.835 115.700 0.247 0.000 2.382 225 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 225 S C 1.635 176.511 174.600 0.459 0.000 1.027 225 S CA 0.849 59.253 58.200 0.340 0.000 0.991 225 S CB -0.325 63.094 63.200 0.366 0.000 0.823 225 S HN 0.483 nan 8.310 nan 0.000 0.469 226 W N 2.533 123.997 121.300 0.274 0.000 2.388 226 W HA -0.003 4.656 4.660 -0.002 0.000 0.294 226 W C 1.837 178.344 176.519 -0.021 0.000 1.212 226 W CA 0.904 58.345 57.345 0.160 0.000 1.271 226 W CB -0.147 29.449 29.460 0.227 0.000 1.126 226 W HN 0.106 nan 8.180 nan 0.000 0.535 227 K N -0.219 120.148 120.400 -0.054 0.000 2.063 227 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 227 K C 2.102 178.482 176.600 -0.367 0.000 1.048 227 K CA 1.634 57.713 56.287 -0.346 0.000 0.928 227 K CB -0.342 32.082 32.500 -0.127 0.000 0.713 227 K HN 0.180 nan 8.250 nan 0.000 0.442 228 Q N 0.664 120.359 119.800 -0.176 0.000 2.079 228 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 228 Q C 2.245 178.110 176.000 -0.226 0.000 0.974 228 Q CA 0.919 56.641 55.803 -0.136 0.000 0.840 228 Q CB -0.412 28.324 28.738 -0.005 0.000 0.898 228 Q HN 0.233 nan 8.270 nan 0.000 0.430 229 L N 0.568 121.616 121.223 -0.293 0.000 1.989 229 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 229 L C 2.162 178.652 176.870 -0.633 0.000 1.071 229 L CA 1.478 56.019 54.840 -0.498 0.000 0.749 229 L CB -0.743 40.836 42.059 -0.800 0.000 0.890 229 L HN 0.148 nan 8.230 nan 0.000 0.431 230 I N -0.079 119.939 120.570 -0.920 0.000 2.493 230 I HA -0.134 4.035 4.170 -0.001 0.000 0.254 230 I C 2.211 177.988 176.117 -0.567 0.000 1.160 230 I CA 1.355 62.105 61.300 -0.917 0.000 1.445 230 I CB -0.560 36.600 38.000 -1.401 0.000 1.086 230 I HN 0.330 nan 8.210 nan 0.000 0.433 231 A N -0.154 122.388 122.820 -0.462 0.000 2.206 231 A HA 0.344 4.663 4.320 -0.001 0.000 0.211 231 A C 1.897 179.345 177.584 -0.227 0.000 1.158 231 A CA 0.663 52.524 52.037 -0.292 0.000 0.761 231 A CB -1.041 17.820 19.000 -0.230 0.000 0.801 231 A HN 0.784 nan 8.150 nan 0.000 0.473 232 G N -0.630 108.015 108.800 -0.258 0.000 2.136 232 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 232 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 232 G C 0.524 175.345 174.900 -0.131 0.000 0.989 232 G CA 0.651 45.637 45.100 -0.190 0.000 0.682 232 G HN 0.561 nan 8.290 nan 0.000 0.522 233 K N 0.204 120.529 120.400 -0.126 0.000 2.397 233 K HA 0.332 4.651 4.320 -0.001 0.000 0.202 233 K C 1.189 177.776 176.600 -0.023 0.000 1.022 233 K CA 0.439 56.685 56.287 -0.068 0.000 1.141 233 K CB 0.786 33.246 32.500 -0.066 0.000 0.857 233 K HN 0.286 nan 8.250 nan 0.000 0.514 234 S N 0.743 116.434 115.700 -0.014 0.000 2.580 234 S HA 0.026 4.495 4.470 -0.001 0.000 0.274 234 S C 1.347 175.991 174.600 0.073 0.000 1.329 234 S CA -0.497 57.755 58.200 0.087 0.000 1.036 234 S CB 0.988 64.286 63.200 0.164 0.000 0.919 234 S HN 0.362 nan 8.310 nan 0.000 0.515 235 S N 1.981 117.738 115.700 0.095 0.000 2.481 235 S HA 0.043 4.512 4.470 -0.001 0.000 0.231 235 S C 0.145 174.792 174.600 0.080 0.000 0.996 235 S CA 0.592 58.833 58.200 0.068 0.000 0.942 235 S CB -0.215 63.021 63.200 0.060 0.000 0.768 235 S HN 0.777 nan 8.310 nan 0.000 0.520 236 D N 0.526 121.004 120.400 0.130 0.000 2.296 236 D HA 0.164 4.803 4.640 -0.001 0.000 0.224 236 D C 0.199 176.634 176.300 0.226 0.000 1.324 236 D CA -0.009 54.073 54.000 0.137 0.000 0.940 236 D CB 0.987 41.860 40.800 0.122 0.000 1.492 236 D HN 0.100 nan 8.370 nan 0.000 0.531 237 S N 2.271 118.050 115.700 0.132 0.000 2.607 237 S HA -0.026 4.443 4.470 -0.001 0.000 0.224 237 S C 0.888 175.576 174.600 0.146 0.000 0.969 237 S CA -0.165 58.084 58.200 0.082 0.000 0.927 237 S CB -0.093 63.047 63.200 -0.099 0.000 0.772 237 S HN 0.461 nan 8.310 nan 0.000 0.533 238 K N 0.278 120.780 120.400 0.171 0.000 3.130 238 K HA -0.209 4.110 4.320 -0.001 0.000 0.282 238 K C 1.021 177.690 176.600 0.116 0.000 1.145 238 K CA 0.808 57.192 56.287 0.162 0.000 0.831 238 K CB -2.502 30.145 32.500 0.246 0.000 1.226 238 K HN 1.200 nan 8.250 nan 0.000 0.478 239 G N 0.090 108.934 108.800 0.073 0.000 2.179 239 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 239 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 239 G C 0.353 175.288 174.900 0.058 0.000 0.977 239 G CA 0.241 45.374 45.100 0.055 0.000 0.641 239 G HN 0.393 nan 8.290 nan 0.000 0.533 240 I N 1.505 122.112 120.570 0.063 0.000 2.752 240 I HA 0.049 4.218 4.170 -0.001 0.000 0.289 240 I C 0.525 176.657 176.117 0.025 0.000 1.197 240 I CA 0.019 61.363 61.300 0.073 0.000 1.432 240 I CB 0.465 38.483 38.000 0.030 0.000 1.359 240 I HN 0.072 nan 8.210 nan 0.000 0.571 241 D N 7.425 127.873 120.400 0.079 0.000 2.338 241 D HA 0.130 4.769 4.640 -0.001 0.000 0.255 241 D C 0.466 176.813 176.300 0.078 0.000 1.237 241 D CA 0.039 54.075 54.000 0.061 0.000 0.883 241 D CB 0.946 41.799 40.800 0.089 0.000 1.087 241 D HN 0.392 nan 8.370 nan 0.000 0.485 242 L N 2.980 124.151 121.223 -0.086 0.000 2.653 242 L HA 0.100 4.439 4.340 -0.001 0.000 0.231 242 L C 0.882 177.622 176.870 -0.216 0.000 1.153 242 L CA -0.092 54.545 54.840 -0.338 0.000 0.933 242 L CB -0.062 41.730 42.059 -0.445 0.000 1.175 242 L HN 0.230 nan 8.230 nan 0.000 0.473 243 T N 2.051 116.591 114.554 -0.023 0.000 2.902 243 T HA 0.154 4.503 4.350 -0.001 0.000 0.301 243 T C 0.091 174.850 174.700 0.098 0.000 1.012 243 T CA 0.152 62.260 62.100 0.013 0.000 1.151 243 T CB 0.201 69.087 68.868 0.030 0.000 0.946 243 T HN 0.501 nan 8.240 nan 0.000 0.542 244 N N -0.319 118.426 118.700 0.075 0.000 2.494 244 N HA 0.493 5.232 4.740 -0.001 0.000 0.270 244 N C -0.141 175.436 175.510 0.112 0.000 1.285 244 N CA -1.081 52.064 53.050 0.159 0.000 0.812 244 N CB 1.472 40.084 38.487 0.207 0.000 1.557 244 N HN 0.277 nan 8.380 nan 0.000 0.487 245 V N -3.573 116.430 119.914 0.149 0.000 3.253 245 V HA 0.388 4.507 4.120 -0.001 0.000 0.320 245 V C 0.625 176.917 176.094 0.330 0.000 1.442 245 V CA 0.780 63.135 62.300 0.091 0.000 1.097 245 V CB -0.377 31.464 31.823 0.029 0.000 1.008 245 V HN 0.975 nan 8.190 nan 0.000 0.463 246 T N -2.118 112.657 114.554 0.369 0.000 3.058 246 T HA 0.435 4.785 4.350 -0.001 0.000 0.278 246 T C 0.300 175.110 174.700 0.184 0.000 0.974 246 T CA 0.055 62.328 62.100 0.289 0.000 0.893 246 T CB -0.100 68.892 68.868 0.207 0.000 1.138 246 T HN 0.355 nan 8.240 nan 0.000 0.529 247 L N 2.917 124.262 121.223 0.203 0.000 2.426 247 L HA 0.429 4.769 4.340 -0.001 0.000 0.255 247 L C -1.741 174.952 176.870 -0.295 0.000 1.080 247 L CA -2.310 52.538 54.840 0.012 0.000 0.960 247 L CB 1.199 43.317 42.059 0.098 0.000 1.326 247 L HN -0.067 nan 8.230 nan 0.000 0.441 248 P HA -0.168 nan 4.420 nan 0.000 0.221 248 P C 0.871 177.878 177.300 -0.487 0.000 1.145 248 P CA 1.726 64.085 63.100 -1.236 0.000 0.795 248 P CB 0.183 31.347 31.700 -0.893 0.000 0.775 249 D N -0.367 119.871 120.400 -0.271 0.000 2.340 249 D HA 0.042 4.682 4.640 -0.001 0.000 0.220 249 D C 1.013 177.243 176.300 -0.116 0.000 1.039 249 D CA 0.522 54.429 54.000 -0.154 0.000 0.866 249 D CB -0.602 40.129 40.800 -0.115 0.000 0.913 249 D HN 0.310 nan 8.370 nan 0.000 0.523 250 T N -3.100 111.390 114.554 -0.107 0.000 2.909 250 T HA 0.445 4.795 4.350 -0.001 0.000 0.286 250 T C -1.913 172.762 174.700 -0.040 0.000 1.002 250 T CA -1.361 60.683 62.100 -0.094 0.000 1.074 250 T CB 1.835 70.632 68.868 -0.117 0.000 0.984 250 T HN -0.192 nan 8.240 nan 0.000 0.495 251 P HA -0.042 nan 4.420 nan 0.000 0.218 251 P C 1.251 178.536 177.300 -0.026 0.000 1.148 251 P CA 1.016 64.087 63.100 -0.048 0.000 0.822 251 P CB -0.092 31.561 31.700 -0.079 0.000 0.784 252 T N -5.798 108.728 114.554 -0.046 0.000 3.186 252 T HA 0.091 4.441 4.350 -0.001 0.000 0.257 252 T C 0.185 174.895 174.700 0.017 0.000 1.029 252 T CA -0.612 61.463 62.100 -0.041 0.000 0.916 252 T CB -1.116 67.687 68.868 -0.108 0.000 1.041 252 T HN -0.059 nan 8.240 nan 0.000 0.562 253 Y N 2.371 122.633 120.300 -0.064 0.000 2.511 253 Y HA 0.440 4.989 4.550 -0.002 0.000 0.332 253 Y C 0.103 175.993 175.900 -0.017 0.000 1.177 253 Y CA -0.549 57.531 58.100 -0.032 0.000 1.422 253 Y CB 0.600 39.044 38.460 -0.026 0.000 1.271 253 Y HN 0.230 nan 8.280 nan 0.000 0.550 254 S N 4.406 119.729 115.700 -0.628 0.000 2.614 254 S HA 0.447 4.916 4.470 -0.001 0.000 0.259 254 S C 0.353 174.631 174.600 -0.536 0.000 1.118 254 S CA -0.181 57.716 58.200 -0.505 0.000 1.065 254 S CB 0.353 63.427 63.200 -0.209 0.000 1.121 254 S HN 1.052 nan 8.310 nan 0.000 0.458 255 K N 2.860 122.914 120.400 -0.577 0.000 2.032 255 K HA 0.102 4.422 4.320 -0.001 0.000 0.209 255 K C 2.347 178.847 176.600 -0.166 0.000 1.048 255 K CA 2.098 58.196 56.287 -0.316 0.000 0.927 255 K CB -1.487 30.905 32.500 -0.180 0.000 0.712 255 K HN 1.218 nan 8.250 nan 0.000 0.441 256 A N 1.128 123.864 122.820 -0.139 0.000 1.986 256 A HA 0.117 4.436 4.320 -0.001 0.000 0.220 256 A C 2.777 180.316 177.584 -0.076 0.000 1.171 256 A CA 2.370 54.355 52.037 -0.087 0.000 0.640 256 A CB -0.998 17.958 19.000 -0.072 0.000 0.811 256 A HN 1.103 nan 8.150 nan 0.000 0.451 257 A N -0.707 122.062 122.820 -0.085 0.000 1.958 257 A HA -0.210 4.110 4.320 -0.001 0.000 0.221 257 A C 2.463 180.019 177.584 -0.047 0.000 1.178 257 A CA 2.423 54.428 52.037 -0.053 0.000 0.642 257 A CB -1.051 17.925 19.000 -0.041 0.000 0.816 257 A HN 0.610 nan 8.150 nan 0.000 0.453 258 S N -0.359 115.311 115.700 -0.050 0.000 2.348 258 S HA -0.189 4.280 4.470 -0.001 0.000 0.221 258 S C 1.614 176.172 174.600 -0.069 0.000 1.033 258 S CA 1.699 59.872 58.200 -0.046 0.000 1.010 258 S CB -0.520 62.665 63.200 -0.024 0.000 0.891 258 S HN 0.593 nan 8.310 nan 0.000 0.442 259 D N 1.187 121.552 120.400 -0.058 0.000 2.310 259 D HA 0.068 4.707 4.640 -0.001 0.000 0.212 259 D C 1.792 178.051 176.300 -0.067 0.000 0.965 259 D CA 0.948 54.913 54.000 -0.058 0.000 0.879 259 D CB -0.393 40.381 40.800 -0.044 0.000 0.921 259 D HN 0.481 nan 8.370 nan 0.000 0.510 260 A N 0.374 123.152 122.820 -0.069 0.000 2.167 260 A HA 0.001 4.320 4.320 -0.001 0.000 0.214 260 A C 0.953 178.479 177.584 -0.097 0.000 1.151 260 A CA 0.025 52.023 52.037 -0.065 0.000 0.735 260 A CB -0.110 18.863 19.000 -0.045 0.000 0.802 260 A HN 0.041 nan 8.150 nan 0.000 0.467 261 I N 1.084 121.559 120.570 -0.159 0.000 2.556 261 I HA 0.186 4.355 4.170 -0.001 0.000 0.284 261 I C -2.229 173.751 176.117 -0.228 0.000 1.114 261 I CA -2.552 58.573 61.300 -0.293 0.000 1.418 261 I CB -0.058 37.618 38.000 -0.539 0.000 1.394 261 I HN 0.002 nan 8.210 nan 0.000 0.552 262 P HA 0.165 nan 4.420 nan 0.000 0.270 262 P C -2.347 174.882 177.300 -0.119 0.000 1.223 262 P CA -0.665 62.368 63.100 -0.110 0.000 0.785 262 P CB -0.189 31.477 31.700 -0.057 0.000 0.923 263 P HA 0.129 nan 4.420 nan 0.000 0.274 263 P C -0.780 176.503 177.300 -0.030 0.000 1.256 263 P CA -0.303 62.766 63.100 -0.051 0.000 0.795 263 P CB 0.409 32.091 31.700 -0.030 0.000 1.038 264 A N 1.120 123.932 122.820 -0.013 0.000 2.483 264 A HA 0.349 4.668 4.320 -0.001 0.000 0.238 264 A C 0.691 178.285 177.584 0.016 0.000 1.070 264 A CA 0.504 52.547 52.037 0.010 0.000 0.770 264 A CB -0.676 18.334 19.000 0.016 0.000 1.008 264 A HN 0.583 nan 8.150 nan 0.000 0.497 265 S N 1.669 117.387 115.700 0.029 0.000 2.612 265 S HA 0.256 4.725 4.470 -0.001 0.000 0.203 265 S C -0.425 174.204 174.600 0.048 0.000 0.965 265 S CA -0.418 57.802 58.200 0.034 0.000 1.157 265 S CB -0.805 62.415 63.200 0.033 0.000 1.526 265 S HN 0.865 nan 8.310 nan 0.000 0.423 266 L N 2.307 123.560 121.223 0.049 0.000 2.499 266 L HA 0.373 4.712 4.340 -0.001 0.000 0.273 266 L C -0.246 176.664 176.870 0.066 0.000 1.195 266 L CA 0.470 55.349 54.840 0.066 0.000 0.882 266 L CB 0.404 42.498 42.059 0.058 0.000 1.133 266 L HN 0.422 nan 8.230 nan 0.000 0.483 267 K N 3.932 124.383 120.400 0.085 0.000 2.400 267 K HA 0.672 4.991 4.320 -0.001 0.000 0.246 267 K C -0.653 175.990 176.600 0.072 0.000 0.995 267 K CA -0.930 55.399 56.287 0.071 0.000 0.840 267 K CB 1.682 34.225 32.500 0.072 0.000 1.293 267 K HN 0.687 nan 8.250 nan 0.000 0.445 268 A N 1.264 124.116 122.820 0.054 0.000 2.466 268 A HA 0.068 4.388 4.320 -0.001 0.000 0.238 268 A C -0.522 177.091 177.584 0.048 0.000 1.074 268 A CA -0.097 51.968 52.037 0.046 0.000 0.774 268 A CB -0.114 18.907 19.000 0.035 0.000 1.015 268 A HN 0.651 nan 8.150 nan 0.000 0.498 269 D N 0.721 121.144 120.400 0.038 0.000 2.525 269 D HA 0.366 5.005 4.640 -0.001 0.000 0.235 269 D C 0.630 176.945 176.300 0.025 0.000 1.137 269 D CA 1.357 55.371 54.000 0.022 0.000 0.868 269 D CB 0.593 41.402 40.800 0.015 0.000 1.180 269 D HN 0.740 nan 8.370 nan 0.000 0.465 270 A N 3.480 126.314 122.820 0.024 0.000 2.304 270 A HA 0.526 4.845 4.320 -0.001 0.000 0.271 270 A C -2.163 175.440 177.584 0.032 0.000 1.091 270 A CA -1.147 50.910 52.037 0.034 0.000 0.812 270 A CB 0.056 19.083 19.000 0.045 0.000 1.056 270 A HN 0.357 nan 8.150 nan 0.000 0.489 271 P HA 0.319 nan 4.420 nan 0.000 0.270 271 P C -0.891 176.408 177.300 -0.002 0.000 1.223 271 P CA 0.212 63.316 63.100 0.007 0.000 0.785 271 P CB 0.394 32.096 31.700 0.002 0.000 0.923 272 I N 0.892 121.430 120.570 -0.053 0.000 2.433 272 I HA 0.215 4.384 4.170 -0.001 0.000 0.292 272 I C 0.350 176.354 176.117 -0.188 0.000 1.001 272 I CA -0.866 60.331 61.300 -0.171 0.000 1.119 272 I CB 1.534 39.368 38.000 -0.277 0.000 1.289 272 I HN 0.303 nan 8.210 nan 0.000 0.438 273 D N 4.540 124.813 120.400 -0.211 0.000 2.583 273 D HA 0.001 4.640 4.640 -0.001 0.000 0.232 273 D C 1.318 177.535 176.300 -0.139 0.000 1.128 273 D CA 0.672 54.590 54.000 -0.137 0.000 0.859 273 D CB 1.101 41.835 40.800 -0.110 0.000 1.169 273 D HN 0.642 nan 8.370 nan 0.000 0.481 274 K N 1.968 122.321 120.400 -0.080 0.000 2.360 274 K HA -0.160 4.159 4.320 -0.001 0.000 0.201 274 K C 2.025 178.596 176.600 -0.049 0.000 1.046 274 K CA 1.792 58.042 56.287 -0.062 0.000 0.940 274 K CB -1.061 31.415 32.500 -0.040 0.000 0.748 274 K HN 0.621 nan 8.250 nan 0.000 0.465 275 S N 0.797 116.472 115.700 -0.041 0.000 2.419 275 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 275 S C 1.868 176.482 174.600 0.024 0.000 1.016 275 S CA 1.156 59.356 58.200 0.000 0.000 0.974 275 S CB -0.314 62.900 63.200 0.023 0.000 0.786 275 S HN 0.424 nan 8.310 nan 0.000 0.492 276 I N 2.844 123.385 120.570 -0.048 0.000 2.756 276 I HA -0.080 4.090 4.170 -0.001 0.000 0.262 276 I C 1.493 177.632 176.117 0.036 0.000 1.225 276 I CA 0.789 62.072 61.300 -0.029 0.000 1.472 276 I CB -1.525 36.332 38.000 -0.238 0.000 1.094 276 I HN 0.214 nan 8.210 nan 0.000 0.454 277 D N 1.116 121.517 120.400 0.001 0.000 2.144 277 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 277 D C 1.340 177.649 176.300 0.016 0.000 0.984 277 D CA 0.656 54.647 54.000 -0.015 0.000 0.834 277 D CB -0.201 40.575 40.800 -0.040 0.000 0.955 277 D HN 0.250 nan 8.370 nan 0.000 0.465 278 K N 0.511 120.945 120.400 0.056 0.000 2.513 278 K HA -0.148 4.171 4.320 -0.001 0.000 0.275 278 K C -0.631 176.086 176.600 0.196 0.000 1.025 278 K CA 0.074 56.395 56.287 0.055 0.000 1.125 278 K CB 0.246 32.710 32.500 -0.061 0.000 0.843 278 K HN 0.003 nan 8.250 nan 0.000 0.486 279 W N 6.593 127.890 121.300 -0.005 0.000 2.316 279 W HA 0.273 4.932 4.660 -0.001 0.000 0.308 279 W C -1.126 175.379 176.519 -0.023 0.000 1.106 279 W CA -1.248 56.124 57.345 0.045 0.000 1.262 279 W CB 0.070 29.563 29.460 0.055 0.000 1.233 279 W HN 0.410 nan 8.180 nan 0.000 0.447 280 F N 5.328 125.412 119.950 0.223 0.000 2.404 280 F HA 0.275 4.802 4.527 -0.001 0.000 0.345 280 F C -0.083 175.624 175.800 -0.154 0.000 1.110 280 F CA -0.349 57.712 58.000 0.102 0.000 1.130 280 F CB 0.483 39.528 39.000 0.074 0.000 1.129 280 F HN 0.001 nan 8.300 nan 0.000 0.500 281 F N 5.382 125.367 119.950 0.058 0.000 2.318 281 F HA 0.419 4.945 4.527 -0.001 0.000 0.356 281 F C -0.065 175.752 175.800 0.029 0.000 1.109 281 F CA -0.917 57.058 58.000 -0.040 0.000 1.234 281 F CB -0.080 38.797 39.000 -0.205 0.000 1.545 281 F HN 0.167 nan 8.300 nan 0.000 0.534 282 I N -0.845 119.808 120.570 0.138 0.000 3.264 282 I HA 0.965 5.135 4.170 -0.001 0.000 0.309 282 I C -0.190 175.966 176.117 0.064 0.000 1.099 282 I CA -1.158 60.205 61.300 0.105 0.000 0.989 282 I CB 2.046 40.101 38.000 0.092 0.000 1.250 282 I HN 0.156 nan 8.210 nan 0.000 0.478 283 S N -0.557 115.171 115.700 0.046 0.000 2.595 283 S HA 0.761 5.230 4.470 -0.001 0.000 0.270 283 S C -0.340 174.276 174.600 0.027 0.000 1.145 283 S CA -0.509 57.715 58.200 0.040 0.000 0.825 283 S CB 0.423 63.654 63.200 0.051 0.000 1.107 283 S HN 1.335 nan 8.310 nan 0.000 0.461 284 G N 0.000 108.819 108.800 0.031 0.000 5.446 284 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 284 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 284 G CA 0.000 45.115 45.100 0.024 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925