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 1wws_1_H DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.798 176.870 -0.120 0.000 1.165 2 L CA 0.000 54.861 54.840 0.035 0.000 0.813 2 L CB 0.000 42.091 42.059 0.053 0.000 0.961 5 V N -1.045 119.021 119.914 0.253 0.000 2.380 5 V HA -0.258 3.861 4.120 -0.000 0.000 0.251 5 V C 1.884 178.131 176.094 0.256 0.000 1.063 5 V CA 2.225 64.709 62.300 0.307 0.000 1.055 5 V CB -1.010 30.905 31.823 0.153 0.000 0.657 5 V HN 0.877 nan 8.190 nan 0.000 0.455 6 A N 0.656 123.570 122.820 0.155 0.000 1.902 6 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 6 A C 2.161 179.823 177.584 0.130 0.000 1.181 6 A CA 1.974 54.085 52.037 0.123 0.000 0.623 6 A CB -0.655 18.392 19.000 0.078 0.000 0.818 6 A HN 0.708 nan 8.150 nan 0.000 0.443 7 E N -1.212 119.038 120.200 0.083 0.000 2.077 7 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 7 E C 1.715 178.367 176.600 0.087 0.000 0.989 7 E CA 1.172 57.591 56.400 0.031 0.000 0.800 7 E CB -0.320 29.329 29.700 -0.084 0.000 0.746 7 E HN 0.632 nan 8.360 nan 0.000 0.452 8 F N 1.903 121.934 119.950 0.134 0.000 2.069 8 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 8 F C 2.260 178.272 175.800 0.354 0.000 1.113 8 F CA 1.490 59.624 58.000 0.223 0.000 1.214 8 F CB -0.439 38.690 39.000 0.215 0.000 0.978 8 F HN -0.006 nan 8.300 nan 0.000 0.474 9 E N -0.336 120.133 120.200 0.449 0.000 2.058 9 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 9 E C 2.321 179.100 176.600 0.297 0.000 0.997 9 E CA 1.422 58.019 56.400 0.328 0.000 0.801 9 E CB -0.344 29.471 29.700 0.191 0.000 0.746 9 E HN 0.317 nan 8.360 nan 0.000 0.450 10 R N 1.031 121.663 120.500 0.219 0.000 2.083 10 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 10 R C 2.406 178.809 176.300 0.171 0.000 1.137 10 R CA 1.262 57.460 56.100 0.163 0.000 0.951 10 R CB -0.249 30.120 30.300 0.115 0.000 0.851 10 R HN 0.159 nan 8.270 nan 0.000 0.434 11 L N -0.300 121.027 121.223 0.173 0.000 2.083 11 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 11 L C 2.347 179.273 176.870 0.092 0.000 1.083 11 L CA 1.213 56.120 54.840 0.113 0.000 0.752 11 L CB -0.494 41.593 42.059 0.048 0.000 0.899 11 L HN 0.185 nan 8.230 nan 0.000 0.433 12 F N 0.073 120.124 119.950 0.168 0.000 2.171 12 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 12 F C 2.856 178.723 175.800 0.113 0.000 1.090 12 F CA 1.411 59.504 58.000 0.156 0.000 1.293 12 F CB -0.315 38.786 39.000 0.169 0.000 1.013 12 F HN -0.068 nan 8.300 nan 0.000 0.486 13 R N -0.032 120.637 120.500 0.282 0.000 2.073 13 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 13 R C 2.165 178.541 176.300 0.127 0.000 1.120 13 R CA 1.325 57.532 56.100 0.178 0.000 0.967 13 R CB -0.150 30.236 30.300 0.144 0.000 0.862 13 R HN 0.320 nan 8.270 nan 0.000 0.436 14 Q N -0.616 119.254 119.800 0.116 0.000 2.079 14 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 14 Q C 2.044 178.090 176.000 0.077 0.000 0.974 14 Q CA 1.496 57.349 55.803 0.083 0.000 0.840 14 Q CB 0.009 28.792 28.738 0.075 0.000 0.898 14 Q HN 0.358 nan 8.270 nan 0.000 0.430 15 A N 0.440 123.309 122.820 0.082 0.000 1.929 15 A HA 0.116 4.435 4.320 -0.000 0.000 0.216 15 A C 1.780 179.407 177.584 0.072 0.000 1.176 15 A CA 1.538 53.616 52.037 0.068 0.000 0.628 15 A CB -0.022 19.004 19.000 0.044 0.000 0.816 15 A HN 0.332 nan 8.150 nan 0.000 0.444 16 A N -2.933 119.944 122.820 0.096 0.000 2.674 16 A HA 0.476 4.796 4.320 -0.000 0.000 0.274 16 A C 1.418 179.060 177.584 0.096 0.000 1.065 16 A CA 0.892 52.984 52.037 0.092 0.000 0.978 16 A CB -0.556 18.506 19.000 0.102 0.000 1.242 16 A HN 1.868 nan 8.150 nan 0.000 0.583 17 G N 0.094 108.958 108.800 0.105 0.000 2.233 17 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.270 17 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.270 17 G C 0.154 175.116 174.900 0.102 0.000 1.011 17 G CA 0.871 46.027 45.100 0.093 0.000 0.762 17 G HN 0.577 nan 8.290 nan 0.000 0.511 18 L N -0.183 121.130 121.223 0.150 0.000 2.375 18 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 18 L C 0.241 177.187 176.870 0.126 0.000 1.107 18 L CA -0.642 54.279 54.840 0.134 0.000 0.806 18 L CB 1.289 43.457 42.059 0.182 0.000 1.146 18 L HN 0.163 nan 8.230 nan 0.000 0.447 19 D N 2.191 122.621 120.400 0.050 0.000 2.485 19 D HA 0.220 4.860 4.640 -0.000 0.000 0.229 19 D C -0.566 175.699 176.300 -0.058 0.000 1.101 19 D CA -0.312 53.700 54.000 0.021 0.000 0.906 19 D CB 1.175 41.987 40.800 0.020 0.000 1.019 19 D HN 0.127 nan 8.370 nan 0.000 0.516 20 V N 3.180 122.992 119.914 -0.171 0.000 2.811 20 V HA 0.131 4.250 4.120 -0.000 0.000 0.302 20 V C 0.124 176.120 176.094 -0.164 0.000 1.063 20 V CA -0.333 61.780 62.300 -0.311 0.000 1.088 20 V CB 1.379 32.670 31.823 -0.886 0.000 0.982 20 V HN 0.558 nan 8.190 nan 0.000 0.485 21 D N 4.566 124.899 120.400 -0.112 0.000 2.348 21 D HA 0.118 4.758 4.640 -0.000 0.000 0.253 21 D C 1.050 177.280 176.300 -0.116 0.000 1.161 21 D CA 0.056 54.005 54.000 -0.084 0.000 0.876 21 D CB 1.294 42.059 40.800 -0.059 0.000 1.160 21 D HN 0.616 nan 8.370 nan 0.000 0.459 22 K N 2.677 123.028 120.400 -0.083 0.000 2.160 22 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 22 K C 1.226 177.761 176.600 -0.109 0.000 1.047 22 K CA 0.910 57.149 56.287 -0.080 0.000 0.930 22 K CB 0.122 32.602 32.500 -0.034 0.000 0.720 22 K HN 0.409 nan 8.250 nan 0.000 0.450 23 N N 1.067 119.708 118.700 -0.099 0.000 2.512 23 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 23 N C 0.710 176.130 175.510 -0.149 0.000 1.073 23 N CA 0.884 53.872 53.050 -0.103 0.000 0.911 23 N CB 0.117 38.559 38.487 -0.075 0.000 0.964 23 N HN 0.231 nan 8.380 nan 0.000 0.447 24 D N 0.450 120.730 120.400 -0.200 0.000 2.327 24 D HA 0.099 4.739 4.640 -0.000 0.000 0.205 24 D C 2.039 178.092 176.300 -0.411 0.000 0.989 24 D CA -0.016 53.797 54.000 -0.312 0.000 0.873 24 D CB 0.379 40.946 40.800 -0.388 0.000 0.955 24 D HN 0.212 nan 8.370 nan 0.000 0.515 25 L N 0.820 121.812 121.223 -0.386 0.000 2.127 25 L HA -0.210 4.129 4.340 -0.000 0.000 0.211 25 L C 2.380 178.974 176.870 -0.460 0.000 1.089 25 L CA 0.931 55.453 54.840 -0.530 0.000 0.757 25 L CB -0.344 41.395 42.059 -0.533 0.000 0.899 25 L HN -0.056 nan 8.230 nan 0.000 0.434 26 K N 0.938 121.170 120.400 -0.279 0.000 2.057 26 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 26 K C 2.182 178.678 176.600 -0.174 0.000 1.049 26 K CA 1.466 57.643 56.287 -0.183 0.000 0.931 26 K CB -0.161 32.268 32.500 -0.119 0.000 0.714 26 K HN -0.035 nan 8.250 nan 0.000 0.440 27 R N -0.033 120.345 120.500 -0.203 0.000 2.075 27 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 27 R C 1.968 178.158 176.300 -0.183 0.000 1.126 27 R CA 1.537 57.535 56.100 -0.169 0.000 0.963 27 R CB -0.699 29.485 30.300 -0.195 0.000 0.858 27 R HN 0.101 nan 8.270 nan 0.000 0.435 28 V N 0.051 119.772 119.914 -0.322 0.000 2.295 28 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 28 V C 2.319 178.290 176.094 -0.206 0.000 1.049 28 V CA 2.142 64.227 62.300 -0.358 0.000 1.024 28 V CB -0.819 30.721 31.823 -0.472 0.000 0.648 28 V HN 0.492 nan 8.190 nan 0.000 0.447 29 S N -0.068 115.499 115.700 -0.222 0.000 2.353 29 S HA -0.267 4.202 4.470 -0.000 0.000 0.222 29 S C 1.767 176.379 174.600 0.021 0.000 1.035 29 S CA 2.137 60.333 58.200 -0.007 0.000 1.025 29 S CB -0.508 62.714 63.200 0.035 0.000 0.902 29 S HN 0.664 nan 8.310 nan 0.000 0.440 30 D N 0.033 120.431 120.400 -0.004 0.000 2.144 30 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 30 D C 1.493 177.824 176.300 0.052 0.000 0.984 30 D CA 0.856 54.865 54.000 0.015 0.000 0.834 30 D CB -0.439 40.364 40.800 0.004 0.000 0.955 30 D HN 0.491 nan 8.370 nan 0.000 0.465 31 F N 1.069 120.969 119.950 -0.084 0.000 2.084 31 F HA -0.048 4.479 4.527 -0.000 0.000 0.296 31 F C 2.027 177.816 175.800 -0.018 0.000 1.111 31 F CA 1.127 59.093 58.000 -0.056 0.000 1.224 31 F CB -0.355 38.581 39.000 -0.107 0.000 0.991 31 F HN -0.124 nan 8.300 nan 0.000 0.471 32 L N 0.128 121.298 121.223 -0.090 0.000 2.141 32 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 32 L C 2.695 179.520 176.870 -0.076 0.000 1.094 32 L CA 1.012 55.781 54.840 -0.119 0.000 0.763 32 L CB -0.819 41.227 42.059 -0.022 0.000 0.908 32 L HN 0.134 nan 8.230 nan 0.000 0.437 33 R N 1.041 121.521 120.500 -0.034 0.000 2.081 33 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 33 R C 1.820 178.114 176.300 -0.010 0.000 1.131 33 R CA 1.641 57.737 56.100 -0.007 0.000 0.960 33 R CB -0.480 29.823 30.300 0.004 0.000 0.856 33 R HN 0.388 nan 8.270 nan 0.000 0.436 34 N N 0.974 119.638 118.700 -0.061 0.000 2.120 34 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 34 N C 1.596 177.088 175.510 -0.030 0.000 1.024 34 N CA 1.123 54.147 53.050 -0.044 0.000 0.852 34 N CB -0.162 38.275 38.487 -0.083 0.000 1.003 34 N HN 0.134 nan 8.380 nan 0.000 0.424 35 K N 0.819 121.127 120.400 -0.154 0.000 2.057 35 K HA -0.057 4.262 4.320 -0.000 0.000 0.207 35 K C 1.964 178.543 176.600 -0.034 0.000 1.049 35 K CA 0.396 56.613 56.287 -0.117 0.000 0.931 35 K CB -0.818 31.592 32.500 -0.150 0.000 0.714 35 K HN 0.157 nan 8.250 nan 0.000 0.440 36 L N 0.377 121.594 121.223 -0.010 0.000 2.046 36 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 36 L C 2.329 179.218 176.870 0.031 0.000 1.077 36 L CA 1.587 56.430 54.840 0.004 0.000 0.747 36 L CB -0.764 41.301 42.059 0.010 0.000 0.896 36 L HN 0.172 nan 8.230 nan 0.000 0.432 37 Y N 0.338 120.606 120.300 -0.053 0.000 2.181 37 Y HA -0.241 4.308 4.550 -0.000 0.000 0.288 37 Y C 2.186 178.061 175.900 -0.041 0.000 1.146 37 Y CA 2.038 60.113 58.100 -0.042 0.000 1.164 37 Y CB -0.278 38.159 38.460 -0.039 0.000 0.982 37 Y HN 0.313 nan 8.280 nan 0.000 0.515 38 D N 0.146 120.559 120.400 0.023 0.000 2.218 38 D HA -0.164 4.475 4.640 -0.000 0.000 0.204 38 D C 2.245 178.476 176.300 -0.116 0.000 0.976 38 D CA 1.238 55.203 54.000 -0.058 0.000 0.853 38 D CB -0.270 40.531 40.800 0.003 0.000 0.939 38 D HN 0.421 nan 8.370 nan 0.000 0.481 39 L N 0.053 121.218 121.223 -0.097 0.000 2.056 39 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 39 L C 2.481 179.275 176.870 -0.125 0.000 1.078 39 L CA 0.628 55.414 54.840 -0.091 0.000 0.749 39 L CB -0.297 41.723 42.059 -0.066 0.000 0.901 39 L HN 0.032 nan 8.230 nan 0.000 0.433 40 L N -0.499 120.617 121.223 -0.178 0.000 2.141 40 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 40 L C 2.831 179.535 176.870 -0.276 0.000 1.094 40 L CA 0.920 55.630 54.840 -0.217 0.000 0.763 40 L CB -0.604 41.308 42.059 -0.245 0.000 0.908 40 L HN 0.223 nan 8.230 nan 0.000 0.437 41 A N -0.436 122.156 122.820 -0.381 0.000 1.898 41 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 41 A C 2.300 179.786 177.584 -0.162 0.000 1.181 41 A CA 1.559 53.405 52.037 -0.318 0.000 0.620 41 A CB -0.687 18.117 19.000 -0.326 0.000 0.819 41 A HN 0.182 nan 8.150 nan 0.000 0.442 42 V N -0.185 119.650 119.914 -0.132 0.000 2.427 42 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 42 V C 3.015 179.066 176.094 -0.072 0.000 1.051 42 V CA 1.697 63.945 62.300 -0.086 0.000 1.048 42 V CB -1.089 30.689 31.823 -0.075 0.000 0.666 42 V HN 0.604 nan 8.190 nan 0.000 0.456 43 A N -0.241 122.530 122.820 -0.081 0.000 1.902 43 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 43 A C 2.307 179.864 177.584 -0.044 0.000 1.181 43 A CA 1.971 53.975 52.037 -0.054 0.000 0.623 43 A CB -0.498 18.465 19.000 -0.062 0.000 0.818 43 A HN 0.622 nan 8.150 nan 0.000 0.443 44 E N -0.252 119.905 120.200 -0.072 0.000 2.085 44 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 44 E C 2.279 178.868 176.600 -0.018 0.000 0.994 44 E CA 1.314 57.682 56.400 -0.054 0.000 0.801 44 E CB -0.198 29.456 29.700 -0.076 0.000 0.743 44 E HN 0.604 nan 8.360 nan 0.000 0.453 45 R N 0.094 120.582 120.500 -0.021 0.000 2.096 45 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 45 R C 1.997 178.326 176.300 0.048 0.000 1.127 45 R CA 1.606 57.711 56.100 0.007 0.000 0.968 45 R CB -0.062 30.229 30.300 -0.015 0.000 0.861 45 R HN 0.188 nan 8.270 nan 0.000 0.440 46 N N 0.489 119.206 118.700 0.028 0.000 2.188 46 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 46 N C 1.542 177.131 175.510 0.132 0.000 1.018 46 N CA 1.361 54.451 53.050 0.068 0.000 0.858 46 N CB -0.292 38.208 38.487 0.022 0.000 0.989 46 N HN 0.280 nan 8.380 nan 0.000 0.426 47 A N 1.546 124.416 122.820 0.084 0.000 1.902 47 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 47 A C 2.132 179.769 177.584 0.088 0.000 1.181 47 A CA 1.336 53.427 52.037 0.090 0.000 0.623 47 A CB -0.325 18.699 19.000 0.040 0.000 0.818 47 A HN 0.232 nan 8.150 nan 0.000 0.443 48 K N -1.803 118.642 120.400 0.075 0.000 2.097 48 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 48 K C 1.944 178.591 176.600 0.079 0.000 1.050 48 K CA 1.540 57.863 56.287 0.061 0.000 0.938 48 K CB -0.351 32.178 32.500 0.049 0.000 0.718 48 K HN 0.644 nan 8.250 nan 0.000 0.442 49 Y N 2.114 122.417 120.300 0.005 0.000 2.224 49 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 49 Y C 1.375 177.281 175.900 0.010 0.000 1.146 49 Y CA 1.373 59.476 58.100 0.005 0.000 1.182 49 Y CB 0.027 38.488 38.460 0.003 0.000 0.983 49 Y HN 0.048 nan 8.280 nan 0.000 0.524 50 N N 0.273 119.013 118.700 0.066 0.000 2.383 50 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 50 N C 0.906 176.396 175.510 -0.033 0.000 1.141 50 N CA 0.970 54.014 53.050 -0.011 0.000 0.851 50 N CB 0.084 38.636 38.487 0.107 0.000 0.976 50 N HN 0.524 nan 8.380 nan 0.000 0.465 51 G N 1.432 110.210 108.800 -0.037 0.000 2.246 51 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 51 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 51 G C -0.006 174.904 174.900 0.017 0.000 1.055 51 G CA 0.027 45.114 45.100 -0.023 0.000 0.851 51 G HN 0.320 nan 8.290 nan 0.000 0.500 52 R N -0.771 119.757 120.500 0.047 0.000 2.787 52 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 52 R C -0.258 176.071 176.300 0.049 0.000 0.993 52 R CA -0.869 55.278 56.100 0.078 0.000 0.993 52 R CB 0.955 31.351 30.300 0.159 0.000 1.155 52 R HN 0.048 nan 8.270 nan 0.000 0.486 53 D N 1.138 121.564 120.400 0.044 0.000 2.368 53 D HA 0.131 4.771 4.640 -0.000 0.000 0.218 53 D C -0.452 175.827 176.300 -0.036 0.000 1.112 53 D CA 0.320 54.324 54.000 0.007 0.000 0.834 53 D CB 0.417 41.223 40.800 0.010 0.000 0.953 53 D HN -0.001 nan 8.370 nan 0.000 0.505 54 L N 0.466 121.650 121.223 -0.066 0.000 2.506 54 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 54 L C -1.509 175.147 176.870 -0.358 0.000 0.964 54 L CA -0.670 54.022 54.840 -0.247 0.000 0.836 54 L CB 2.505 44.342 42.059 -0.369 0.000 1.384 54 L HN -0.225 nan 8.230 nan 0.000 0.410 55 I N 3.814 124.153 120.570 -0.385 0.000 2.342 55 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 55 I C -0.768 175.076 176.117 -0.456 0.000 1.010 55 I CA 0.005 61.136 61.300 -0.281 0.000 1.308 55 I CB 0.630 38.532 38.000 -0.163 0.000 1.400 55 I HN 0.365 nan 8.210 nan 0.000 0.488 56 F N 3.209 123.155 119.950 -0.006 0.000 2.594 56 F HA 0.274 4.801 4.527 -0.000 0.000 0.335 56 F C 1.533 177.329 175.800 -0.007 0.000 1.058 56 F CA -0.656 57.341 58.000 -0.005 0.000 0.981 56 F CB 0.902 39.902 39.000 -0.000 0.000 1.289 56 F HN 0.475 nan 8.300 nan 0.000 0.490 57 E N 0.959 121.288 120.200 0.216 0.000 2.097 57 E HA -0.170 4.179 4.350 -0.000 0.000 0.196 57 E C -0.988 175.660 176.600 0.080 0.000 1.000 57 E CA 1.601 58.064 56.400 0.105 0.000 0.804 57 E CB -0.817 28.933 29.700 0.085 0.000 0.740 57 E HN 0.362 nan 8.360 nan 0.000 0.454 58 P HA -0.120 nan 4.420 nan 0.000 0.221 58 P C 0.359 177.689 177.300 0.051 0.000 1.145 58 P CA 1.124 64.258 63.100 0.056 0.000 0.795 58 P CB 0.023 31.753 31.700 0.049 0.000 0.775 59 D N -0.778 119.665 120.400 0.072 0.000 2.219 59 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 59 D C 0.822 177.125 176.300 0.005 0.000 0.970 59 D CA 0.592 54.619 54.000 0.045 0.000 0.851 59 D CB -0.231 40.602 40.800 0.054 0.000 0.943 59 D HN 0.233 nan 8.370 nan 0.000 0.488 60 L N 2.977 124.201 121.223 0.002 0.000 2.410 60 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 60 L C -1.865 174.991 176.870 -0.023 0.000 1.144 60 L CA -1.342 53.486 54.840 -0.020 0.000 0.863 60 L CB 0.455 42.504 42.059 -0.017 0.000 1.140 60 L HN -0.179 nan 8.230 nan 0.000 0.463 61 P HA 0.173 nan 4.420 nan 0.000 0.244 61 P C -0.514 176.763 177.300 -0.039 0.000 1.769 61 P CA 0.126 63.203 63.100 -0.039 0.000 1.102 61 P CB -0.138 31.532 31.700 -0.049 0.000 1.937 62 I N 2.246 122.799 120.570 -0.028 0.000 2.330 62 I HA 0.346 4.515 4.170 -0.000 0.000 0.286 62 I C 0.970 177.072 176.117 -0.024 0.000 1.025 62 I CA -0.863 60.420 61.300 -0.027 0.000 1.197 62 I CB 1.420 39.411 38.000 -0.015 0.000 1.358 62 I HN 0.186 nan 8.210 nan 0.000 0.467 63 A N 5.977 128.778 122.820 -0.032 0.000 2.346 63 A HA 0.199 4.518 4.320 -0.000 0.000 0.252 63 A C 1.484 179.056 177.584 -0.020 0.000 1.089 63 A CA -0.279 51.742 52.037 -0.028 0.000 0.797 63 A CB 0.462 19.440 19.000 -0.036 0.000 1.047 63 A HN 0.855 nan 8.150 nan 0.000 0.494 64 K N 0.810 121.201 120.400 -0.015 0.000 2.089 64 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 64 K C 1.882 178.478 176.600 -0.006 0.000 1.048 64 K CA 2.104 58.386 56.287 -0.008 0.000 0.926 64 K CB -0.555 31.941 32.500 -0.007 0.000 0.714 64 K HN 0.845 nan 8.250 nan 0.000 0.448 65 G N 1.264 110.057 108.800 -0.012 0.000 2.421 65 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 65 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 65 G C 1.361 176.257 174.900 -0.007 0.000 1.171 65 G CA 0.862 45.956 45.100 -0.009 0.000 0.775 65 G HN 0.323 nan 8.290 nan 0.000 0.543 66 L N 0.383 121.594 121.223 -0.020 0.000 2.141 66 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 66 L C 2.668 179.541 176.870 0.005 0.000 1.094 66 L CA 2.218 57.048 54.840 -0.017 0.000 0.763 66 L CB -0.594 41.441 42.059 -0.041 0.000 0.908 66 L HN 0.300 nan 8.230 nan 0.000 0.437 67 Q N 0.172 119.975 119.800 0.005 0.000 2.084 67 Q HA -0.254 4.085 4.340 -0.000 0.000 0.202 67 Q C 2.228 178.244 176.000 0.028 0.000 0.978 67 Q CA 2.182 57.995 55.803 0.017 0.000 0.844 67 Q CB -0.321 28.424 28.738 0.010 0.000 0.898 67 Q HN 0.701 nan 8.270 nan 0.000 0.426 68 E N -1.422 118.792 120.200 0.023 0.000 2.150 68 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 68 E C 1.330 177.956 176.600 0.043 0.000 0.985 68 E CA 1.456 57.873 56.400 0.028 0.000 0.814 68 E CB 0.047 29.759 29.700 0.019 0.000 0.752 68 E HN 0.397 nan 8.360 nan 0.000 0.466 69 T N 1.383 115.964 114.554 0.046 0.000 2.951 69 T HA -0.116 4.233 4.350 -0.000 0.000 0.268 69 T C 1.676 176.438 174.700 0.104 0.000 1.073 69 T CA 0.822 62.962 62.100 0.068 0.000 1.134 69 T CB -0.135 68.767 68.868 0.058 0.000 0.884 69 T HN 0.141 nan 8.240 nan 0.000 0.479 70 L N 1.321 122.599 121.223 0.092 0.000 2.093 70 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 70 L C 2.281 179.252 176.870 0.169 0.000 1.085 70 L CA 1.729 56.653 54.840 0.140 0.000 0.755 70 L CB -0.659 41.455 42.059 0.092 0.000 0.904 70 L HN 0.198 nan 8.230 nan 0.000 0.435 71 Q N -0.792 119.066 119.800 0.096 0.000 2.172 71 Q HA -0.154 4.185 4.340 -0.000 0.000 0.200 71 Q C 2.024 178.054 176.000 0.050 0.000 0.964 71 Q CA 1.202 57.041 55.803 0.060 0.000 0.855 71 Q CB -0.105 28.654 28.738 0.034 0.000 0.918 71 Q HN 0.554 nan 8.270 nan 0.000 0.444 72 E N 0.389 120.634 120.200 0.074 0.000 2.110 72 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 72 E C 1.717 178.367 176.600 0.082 0.000 0.988 72 E CA 0.851 57.291 56.400 0.066 0.000 0.804 72 E CB -0.196 29.551 29.700 0.078 0.000 0.745 72 E HN 0.308 nan 8.360 nan 0.000 0.458 73 F N 1.930 121.883 119.950 0.004 0.000 2.146 73 F HA -0.112 4.415 4.527 -0.001 0.000 0.298 73 F C 2.208 178.005 175.800 -0.003 0.000 1.096 73 F CA 1.351 59.350 58.000 -0.001 0.000 1.275 73 F CB -0.123 38.875 39.000 -0.003 0.000 1.008 73 F HN -0.167 nan 8.300 nan 0.000 0.480 74 R N 0.116 120.417 120.500 -0.332 0.000 2.148 74 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 74 R C 1.136 177.266 176.300 -0.284 0.000 1.103 74 R CA 0.600 56.455 56.100 -0.408 0.000 0.983 74 R CB -0.171 30.045 30.300 -0.140 0.000 0.874 74 R HN 0.251 nan 8.270 nan 0.000 0.451 78 T N 0.221 114.656 114.554 -0.198 0.000 3.504 78 T HA 0.436 4.785 4.350 -0.000 0.000 0.286 78 T C 0.441 175.142 174.700 0.003 0.000 1.530 78 T CA -0.385 61.680 62.100 -0.058 0.000 1.652 78 T CB 0.770 69.657 68.868 0.032 0.000 0.895 78 T HN 0.346 nan 8.240 nan 0.000 0.674 79 A N 2.936 125.744 122.820 -0.019 0.000 2.573 79 A HA 0.364 4.684 4.320 -0.000 0.000 0.250 79 A C 0.239 177.864 177.584 0.068 0.000 1.049 79 A CA 0.317 52.372 52.037 0.029 0.000 0.767 79 A CB -0.255 18.747 19.000 0.003 0.000 0.965 79 A HN 0.771 nan 8.150 nan 0.000 0.514 80 L N 3.035 124.326 121.223 0.113 0.000 2.309 80 L HA 0.331 4.670 4.340 -0.000 0.000 0.282 80 L C 0.573 177.457 176.870 0.025 0.000 1.036 80 L CA -0.536 54.337 54.840 0.054 0.000 0.806 80 L CB 1.274 43.355 42.059 0.037 0.000 1.220 80 L HN 0.752 nan 8.230 nan 0.000 0.429 81 E N 1.818 122.019 120.200 0.000 0.000 2.404 81 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 81 E C 0.547 177.145 176.600 -0.004 0.000 1.074 81 E CA -0.314 56.086 56.400 0.000 0.000 0.917 81 E CB 1.231 30.928 29.700 -0.004 0.000 0.965 81 E HN 0.468 nan 8.360 nan 0.000 0.433 82 L N 3.332 124.556 121.223 0.002 0.000 2.102 82 L HA -0.105 4.235 4.340 -0.000 0.000 0.202 82 L C 2.133 179.002 176.870 -0.002 0.000 1.076 82 L CA 1.813 56.653 54.840 0.001 0.000 0.761 82 L CB -0.614 41.448 42.059 0.005 0.000 0.921 82 L HN 0.619 nan 8.230 nan 0.000 0.444 83 K N 0.133 120.533 120.400 -0.000 0.000 2.077 83 K HA -0.205 4.115 4.320 -0.000 0.000 0.213 83 K C -0.387 176.213 176.600 0.000 0.000 1.051 83 K CA 2.230 58.518 56.287 0.001 0.000 0.929 83 K CB -0.885 31.616 32.500 0.002 0.000 0.715 83 K HN 0.258 nan 8.250 nan 0.000 0.451 84 P HA -0.152 nan 4.420 nan 0.000 0.215 84 P C 1.394 178.693 177.300 -0.001 0.000 1.153 84 P CA 1.137 64.236 63.100 -0.001 0.000 0.853 84 P CB 0.088 31.780 31.700 -0.013 0.000 0.788 85 V N -1.117 118.791 119.914 -0.010 0.000 2.358 85 V HA -0.200 3.919 4.120 -0.000 0.000 0.246 85 V C 2.357 178.454 176.094 0.005 0.000 1.047 85 V CA 1.538 63.834 62.300 -0.007 0.000 1.035 85 V CB -1.209 30.602 31.823 -0.020 0.000 0.658 85 V HN 0.010 nan 8.190 nan 0.000 0.452 86 L N 0.144 121.369 121.223 0.005 0.000 2.017 86 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 86 L C 2.229 179.105 176.870 0.011 0.000 1.073 86 L CA 1.933 56.779 54.840 0.010 0.000 0.745 86 L CB -0.953 41.109 42.059 0.006 0.000 0.894 86 L HN 0.331 nan 8.230 nan 0.000 0.432 87 D N -0.703 119.702 120.400 0.007 0.000 2.178 87 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 87 D C 2.170 178.472 176.300 0.003 0.000 0.980 87 D CA 1.370 55.373 54.000 0.005 0.000 0.842 87 D CB 0.028 40.831 40.800 0.005 0.000 0.948 87 D HN 0.365 nan 8.370 nan 0.000 0.472 88 A N 0.846 123.670 122.820 0.007 0.000 1.873 88 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 88 A C 2.388 179.969 177.584 -0.006 0.000 1.186 88 A CA 0.754 52.794 52.037 0.005 0.000 0.616 88 A CB -0.745 18.267 19.000 0.019 0.000 0.823 88 A HN 0.176 nan 8.150 nan 0.000 0.442 89 L N -0.685 120.546 121.223 0.013 0.000 2.141 89 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 89 L C 2.901 179.778 176.870 0.012 0.000 1.094 89 L CA 0.800 55.660 54.840 0.034 0.000 0.763 89 L CB -0.432 41.679 42.059 0.087 0.000 0.908 89 L HN 0.431 nan 8.230 nan 0.000 0.437 90 A N 0.027 122.852 122.820 0.007 0.000 2.172 90 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 90 A C 2.397 179.964 177.584 -0.028 0.000 1.154 90 A CA 1.305 53.342 52.037 0.001 0.000 0.701 90 A CB -0.455 18.547 19.000 0.004 0.000 0.789 90 A HN 0.386 nan 8.150 nan 0.000 0.465 91 A N -0.842 121.947 122.820 -0.051 0.000 2.168 91 A HA 0.372 4.692 4.320 -0.000 0.000 0.215 91 A C 0.966 178.479 177.584 -0.118 0.000 1.152 91 A CA 0.297 52.293 52.037 -0.068 0.000 0.716 91 A CB -0.238 18.725 19.000 -0.062 0.000 0.794 91 A HN 0.450 nan 8.150 nan 0.000 0.465 92 L N -0.636 120.475 121.223 -0.187 0.000 2.365 92 L HA 0.371 4.710 4.340 -0.000 0.000 0.267 92 L C -2.377 174.383 176.870 -0.183 0.000 1.033 92 L CA -2.553 52.084 54.840 -0.338 0.000 0.802 92 L CB 0.725 42.266 42.059 -0.864 0.000 1.267 92 L HN -0.078 nan 8.230 nan 0.000 0.457 93 P HA 0.071 nan 4.420 nan 0.000 0.264 93 P C -2.441 174.946 177.300 0.144 0.000 1.183 93 P CA -0.512 62.606 63.100 0.029 0.000 0.763 93 P CB -0.173 31.566 31.700 0.065 0.000 0.807 94 P HA 0.103 nan 4.420 nan 0.000 0.270 94 P C -0.296 177.061 177.300 0.095 0.000 1.223 94 P CA 0.040 63.197 63.100 0.095 0.000 0.785 94 P CB 0.453 32.181 31.700 0.046 0.000 0.923 95 L N 1.652 122.910 121.223 0.058 0.000 2.439 95 L HA 0.186 4.525 4.340 -0.000 0.000 0.259 95 L C 1.350 178.220 176.870 0.000 0.000 1.129 95 L CA -0.291 54.554 54.840 0.008 0.000 0.803 95 L CB 0.318 42.351 42.059 -0.043 0.000 1.161 95 L HN 0.351 nan 8.230 nan 0.000 0.462 96 D N 0.701 121.095 120.400 -0.010 0.000 2.277 96 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 96 D C 0.218 176.507 176.300 -0.018 0.000 0.962 96 D CA 1.077 55.073 54.000 -0.008 0.000 0.865 96 D CB 0.329 41.126 40.800 -0.005 0.000 0.939 96 D HN 0.218 nan 8.370 nan 0.000 0.510 97 L N 0.668 121.872 121.223 -0.033 0.000 2.341 97 L HA 0.344 4.683 4.340 -0.000 0.000 0.267 97 L C 0.358 177.191 176.870 -0.062 0.000 1.009 97 L CA -0.877 53.935 54.840 -0.047 0.000 0.819 97 L CB 2.512 44.537 42.059 -0.057 0.000 1.323 97 L HN -0.292 nan 8.230 nan 0.000 0.425 98 E N 0.500 120.655 120.200 -0.074 0.000 2.345 98 E HA 0.384 4.734 4.350 -0.000 0.000 0.259 98 E C -0.755 175.765 176.600 -0.133 0.000 1.117 98 E CA -0.594 55.757 56.400 -0.083 0.000 0.913 98 E CB 1.935 31.592 29.700 -0.072 0.000 1.057 98 E HN 0.377 nan 8.360 nan 0.000 0.432 99 V N -1.361 118.476 119.914 -0.129 0.000 2.732 99 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 99 V C 0.087 176.058 176.094 -0.204 0.000 1.053 99 V CA -0.984 61.210 62.300 -0.177 0.000 0.957 99 V CB 1.316 33.069 31.823 -0.116 0.000 1.018 99 V HN 0.762 nan 8.190 nan 0.000 0.452 100 A N 1.719 124.356 122.820 -0.306 0.000 2.448 100 A HA 0.288 4.608 4.320 -0.000 0.000 0.239 100 A C 1.225 178.762 177.584 -0.078 0.000 1.080 100 A CA 0.065 51.959 52.037 -0.239 0.000 0.779 100 A CB 0.005 18.858 19.000 -0.246 0.000 1.026 100 A HN 1.028 nan 8.150 nan 0.000 0.499 101 E N 0.508 120.695 120.200 -0.022 0.000 2.085 101 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 101 E C 1.227 177.836 176.600 0.016 0.000 0.994 101 E CA 1.779 58.180 56.400 0.001 0.000 0.801 101 E CB -0.149 29.562 29.700 0.018 0.000 0.743 101 E HN 0.727 nan 8.360 nan 0.000 0.453 102 D N -0.087 120.338 120.400 0.042 0.000 2.178 102 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 102 D C 2.078 178.400 176.300 0.037 0.000 0.980 102 D CA 0.589 54.619 54.000 0.051 0.000 0.842 102 D CB -0.047 40.803 40.800 0.083 0.000 0.948 102 D HN 0.075 nan 8.370 nan 0.000 0.472 103 V N 0.986 120.914 119.914 0.023 0.000 2.379 103 V HA -0.200 3.919 4.120 -0.000 0.000 0.245 103 V C 2.606 178.697 176.094 -0.005 0.000 1.044 103 V CA 1.406 63.709 62.300 0.004 0.000 1.036 103 V CB -0.404 31.401 31.823 -0.030 0.000 0.664 103 V HN 0.080 nan 8.190 nan 0.000 0.453 104 R N 0.643 121.136 120.500 -0.013 0.000 2.091 104 R HA -0.179 4.160 4.340 -0.000 0.000 0.238 104 R C 1.993 178.294 176.300 0.002 0.000 1.136 104 R CA 2.027 58.121 56.100 -0.010 0.000 0.959 104 R CB -0.262 30.030 30.300 -0.013 0.000 0.856 104 R HN 0.529 nan 8.270 nan 0.000 0.437 105 N N 0.420 119.126 118.700 0.010 0.000 2.494 105 N HA -0.113 4.626 4.740 -0.000 0.000 0.182 105 N C 1.449 176.975 175.510 0.026 0.000 1.076 105 N CA 0.549 53.610 53.050 0.018 0.000 0.908 105 N CB 0.064 38.564 38.487 0.021 0.000 0.967 105 N HN 0.242 nan 8.380 nan 0.000 0.449 106 L N 0.872 122.109 121.223 0.023 0.000 2.270 106 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 106 L C 1.863 178.742 176.870 0.014 0.000 1.104 106 L CA 0.825 55.683 54.840 0.029 0.000 0.804 106 L CB -0.291 41.784 42.059 0.027 0.000 0.937 106 L HN -0.017 nan 8.230 nan 0.000 0.450 107 L N 0.171 121.395 121.223 0.001 0.000 2.013 107 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 107 L C -0.142 176.710 176.870 -0.030 0.000 1.073 107 L CA 1.537 56.368 54.840 -0.014 0.000 0.753 107 L CB -2.224 39.829 42.059 -0.010 0.000 0.890 107 L HN 0.272 nan 8.230 nan 0.000 0.432 108 P HA -0.151 nan 4.420 nan 0.000 0.217 108 P C 1.305 178.560 177.300 -0.075 0.000 1.150 108 P CA 1.241 64.318 63.100 -0.037 0.000 0.832 108 P CB 0.044 31.746 31.700 0.003 0.000 0.787 109 E N -0.647 119.556 120.200 0.005 0.000 2.106 109 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 109 E C 1.983 178.474 176.600 -0.181 0.000 0.984 109 E CA 0.753 57.184 56.400 0.051 0.000 0.806 109 E CB -0.555 29.276 29.700 0.218 0.000 0.750 109 E HN 0.260 nan 8.360 nan 0.000 0.458 110 L N 0.649 121.810 121.223 -0.103 0.000 2.093 110 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 110 L C 2.591 179.358 176.870 -0.172 0.000 1.085 110 L CA 0.860 55.637 54.840 -0.106 0.000 0.755 110 L CB -0.424 41.605 42.059 -0.051 0.000 0.904 110 L HN 0.137 nan 8.230 nan 0.000 0.435 111 A N 0.311 123.016 122.820 -0.191 0.000 1.902 111 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 111 A C 2.395 179.779 177.584 -0.333 0.000 1.181 111 A CA 1.778 53.701 52.037 -0.189 0.000 0.623 111 A CB -1.233 17.671 19.000 -0.160 0.000 0.818 111 A HN 0.441 nan 8.150 nan 0.000 0.443 112 G N -0.554 107.846 108.800 -0.666 0.000 2.418 112 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 112 G HA3 0.004 3.964 3.960 -0.000 0.000 0.217 112 G C 1.754 176.166 174.900 -0.813 0.000 1.158 112 G CA 1.457 45.843 45.100 -1.190 0.000 0.771 112 G HN 0.810 nan 8.290 nan 0.000 0.545 113 A N 0.523 122.989 122.820 -0.590 0.000 1.933 113 A HA 0.091 4.410 4.320 -0.000 0.000 0.218 113 A C 2.439 179.997 177.584 -0.042 0.000 1.175 113 A CA 1.259 53.199 52.037 -0.163 0.000 0.628 113 A CB -0.390 18.578 19.000 -0.053 0.000 0.814 113 A HN 0.360 nan 8.150 nan 0.000 0.444 114 L N -0.612 120.589 121.223 -0.038 0.000 2.046 114 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 114 L C 2.506 179.472 176.870 0.159 0.000 1.077 114 L CA 0.994 55.918 54.840 0.139 0.000 0.747 114 L CB -0.518 41.613 42.059 0.120 0.000 0.896 114 L HN 0.249 nan 8.230 nan 0.000 0.432 115 V N -0.805 119.099 119.914 -0.016 0.000 2.407 115 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 115 V C 2.398 178.435 176.094 -0.094 0.000 1.055 115 V CA 1.371 63.621 62.300 -0.084 0.000 1.049 115 V CB -0.160 31.574 31.823 -0.148 0.000 0.662 115 V HN 0.195 nan 8.190 nan 0.000 0.455 116 V N 0.234 120.128 119.914 -0.033 0.000 2.358 116 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 116 V C 2.666 178.818 176.094 0.096 0.000 1.047 116 V CA 1.988 64.302 62.300 0.023 0.000 1.035 116 V CB -0.972 30.903 31.823 0.086 0.000 0.658 116 V HN 0.558 nan 8.190 nan 0.000 0.452 117 A N -1.184 121.748 122.820 0.186 0.000 1.930 117 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 117 A C 2.145 179.976 177.584 0.412 0.000 1.175 117 A CA 1.851 54.059 52.037 0.285 0.000 0.627 117 A CB -0.716 18.471 19.000 0.312 0.000 0.815 117 A HN 0.630 nan 8.150 nan 0.000 0.443 118 Y N 0.577 121.029 120.300 0.253 0.000 2.145 118 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 118 Y C 2.668 178.586 175.900 0.031 0.000 1.145 118 Y CA 1.443 59.520 58.100 -0.038 0.000 1.148 118 Y CB -0.411 37.903 38.460 -0.243 0.000 0.981 118 Y HN 0.313 nan 8.280 nan 0.000 0.507 119 A N 0.725 123.601 122.820 0.094 0.000 1.883 119 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 119 A C 2.243 179.867 177.584 0.066 0.000 1.186 119 A CA 1.979 54.065 52.037 0.082 0.000 0.624 119 A CB -0.653 18.279 19.000 -0.115 0.000 0.822 119 A HN 0.552 nan 8.150 nan 0.000 0.444 120 R N -0.808 119.729 120.500 0.061 0.000 2.189 120 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 120 R C 1.877 178.197 176.300 0.034 0.000 1.092 120 R CA 1.067 57.200 56.100 0.055 0.000 0.989 120 R CB -0.374 29.967 30.300 0.068 0.000 0.876 120 R HN 0.411 nan 8.270 nan 0.000 0.457 121 V N 1.280 121.213 119.914 0.031 0.000 2.379 121 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 121 V C 2.214 178.256 176.094 -0.086 0.000 1.044 121 V CA 1.456 63.761 62.300 0.008 0.000 1.036 121 V CB -0.279 31.581 31.823 0.061 0.000 0.664 121 V HN 0.272 nan 8.190 nan 0.000 0.453 122 L N -0.063 121.063 121.223 -0.162 0.000 2.079 122 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 122 L C 2.553 179.354 176.870 -0.115 0.000 1.081 122 L CA 1.855 56.587 54.840 -0.179 0.000 0.752 122 L CB -0.548 41.407 42.059 -0.172 0.000 0.896 122 L HN 0.317 nan 8.230 nan 0.000 0.433 123 K N -0.240 120.129 120.400 -0.052 0.000 2.097 123 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 123 K C 1.990 178.564 176.600 -0.043 0.000 1.050 123 K CA 1.044 57.311 56.287 -0.033 0.000 0.938 123 K CB 0.197 32.701 32.500 0.007 0.000 0.718 123 K HN 0.182 nan 8.250 nan 0.000 0.442 124 E N 0.907 121.085 120.200 -0.036 0.000 2.107 124 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 124 E C 2.101 178.670 176.600 -0.052 0.000 0.982 124 E CA 0.710 57.092 56.400 -0.031 0.000 0.809 124 E CB -0.154 29.539 29.700 -0.011 0.000 0.756 124 E HN 0.339 nan 8.360 nan 0.000 0.459 125 L N 0.620 121.797 121.223 -0.076 0.000 2.012 125 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 125 L C 0.232 177.029 176.870 -0.123 0.000 1.073 125 L CA 1.160 55.941 54.840 -0.098 0.000 0.748 125 L CB -0.042 41.939 42.059 -0.130 0.000 0.891 125 L HN -0.071 nan 8.230 nan 0.000 0.431 126 D N -2.263 118.044 120.400 -0.156 0.000 2.363 126 D HA 0.195 4.834 4.640 -0.000 0.000 0.258 126 D C -1.816 174.416 176.300 -0.113 0.000 1.259 126 D CA -1.307 52.596 54.000 -0.161 0.000 0.921 126 D CB 1.381 42.010 40.800 -0.285 0.000 1.201 126 D HN -0.186 nan 8.370 nan 0.000 0.524 127 P HA -0.168 nan 4.420 nan 0.000 0.217 127 P C 1.095 178.373 177.300 -0.037 0.000 1.151 127 P CA 1.081 64.155 63.100 -0.043 0.000 0.849 127 P CB 0.471 32.153 31.700 -0.031 0.000 0.787 128 A N -1.465 121.330 122.820 -0.043 0.000 2.169 128 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 128 A C 1.033 178.598 177.584 -0.032 0.000 1.153 128 A CA 0.224 52.243 52.037 -0.030 0.000 0.756 128 A CB -0.851 18.133 19.000 -0.026 0.000 0.813 128 A HN 0.086 nan 8.150 nan 0.000 0.471 129 L N 0.278 121.466 121.223 -0.059 0.000 2.456 129 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 129 L C 0.627 177.485 176.870 -0.020 0.000 1.189 129 L CA 1.056 55.862 54.840 -0.056 0.000 0.846 129 L CB 0.929 42.898 42.059 -0.150 0.000 1.111 129 L HN 0.358 nan 8.230 nan 0.000 0.475 130 K N 1.980 122.383 120.400 0.004 0.000 2.567 130 K HA 0.216 4.536 4.320 -0.000 0.000 0.218 130 K C -0.247 176.364 176.600 0.019 0.000 1.440 130 K CA -0.069 56.228 56.287 0.017 0.000 0.995 130 K CB 0.982 33.492 32.500 0.017 0.000 1.186 130 K HN 0.484 nan 8.250 nan 0.000 0.593 131 N N 2.756 121.470 118.700 0.022 0.000 2.791 131 N HA 0.178 4.917 4.740 -0.000 0.000 0.265 131 N C -2.878 172.649 175.510 0.028 0.000 1.580 131 N CA -1.009 52.047 53.050 0.009 0.000 0.809 131 N CB 1.394 39.883 38.487 0.004 0.000 1.178 131 N HN 0.044 nan 8.380 nan 0.000 0.499 132 P HA -0.029 nan 4.420 nan 0.000 0.265 132 P C -0.293 176.928 177.300 -0.131 0.000 1.187 132 P CA 0.437 63.572 63.100 0.058 0.000 0.766 132 P CB 1.411 32.987 31.700 -0.206 0.000 0.820 133 Q N 0.433 120.010 119.800 -0.371 0.000 2.852 133 Q HA 0.279 4.618 4.340 -0.000 0.000 0.262 133 Q C 1.581 177.465 176.000 -0.193 0.000 1.051 133 Q CA -0.744 54.865 55.803 -0.324 0.000 0.894 133 Q CB 0.407 28.872 28.738 -0.455 0.000 1.381 133 Q HN 0.303 nan 8.270 nan 0.000 0.501 134 T N 1.122 115.620 114.554 -0.094 0.000 2.684 134 T HA -0.231 4.118 4.350 -0.000 0.000 0.267 134 T C 1.495 176.173 174.700 -0.036 0.000 1.036 134 T CA 2.158 64.253 62.100 -0.008 0.000 1.148 134 T CB -0.301 68.542 68.868 -0.042 0.000 0.863 134 T HN 0.695 nan 8.240 nan 0.000 0.436 135 E N 0.878 121.004 120.200 -0.122 0.000 2.160 135 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 135 E C 1.767 178.386 176.600 0.033 0.000 0.991 135 E CA 1.500 57.867 56.400 -0.056 0.000 0.810 135 E CB -0.595 29.068 29.700 -0.062 0.000 0.742 135 E HN 0.723 nan 8.360 nan 0.000 0.466 136 H N -0.222 118.785 119.070 -0.106 0.000 2.363 136 H HA 0.001 4.556 4.556 -0.001 0.000 0.301 136 H C 2.080 177.285 175.328 -0.204 0.000 1.074 136 H CA 0.955 56.895 56.048 -0.181 0.000 1.354 136 H CB -0.021 29.583 29.762 -0.264 0.000 1.397 136 H HN 0.240 nan 8.280 nan 0.000 0.516 137 H N 1.022 120.110 119.070 0.031 0.000 2.421 137 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 137 H C 1.841 177.127 175.328 -0.070 0.000 1.087 137 H CA 1.068 57.118 56.048 0.003 0.000 1.330 137 H CB 0.124 29.897 29.762 0.018 0.000 1.388 137 H HN 0.580 nan 8.280 nan 0.000 0.526 138 E N 0.477 120.703 120.200 0.044 0.000 2.106 138 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 138 E C 2.333 178.909 176.600 -0.039 0.000 0.984 138 E CA 0.358 56.744 56.400 -0.023 0.000 0.806 138 E CB 0.112 29.805 29.700 -0.012 0.000 0.750 138 E HN 0.370 nan 8.360 nan 0.000 0.458 139 R N 0.310 120.795 120.500 -0.025 0.000 2.090 139 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 139 R C 2.355 178.628 176.300 -0.046 0.000 1.110 139 R CA 0.860 56.944 56.100 -0.026 0.000 0.973 139 R CB -0.157 30.130 30.300 -0.022 0.000 0.869 139 R HN 0.070 nan 8.270 nan 0.000 0.440 140 A N 1.373 124.122 122.820 -0.118 0.000 1.933 140 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 140 A C 1.873 179.407 177.584 -0.083 0.000 1.175 140 A CA 1.361 53.274 52.037 -0.207 0.000 0.628 140 A CB -0.304 18.327 19.000 -0.614 0.000 0.814 140 A HN 0.306 nan 8.150 nan 0.000 0.444 141 E N -0.533 119.569 120.200 -0.163 0.000 2.051 141 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 141 E C 2.371 179.031 176.600 0.100 0.000 0.991 141 E CA 1.066 57.276 56.400 -0.316 0.000 0.799 141 E CB -0.188 29.125 29.700 -0.644 0.000 0.748 141 E HN 0.524 nan 8.360 nan 0.000 0.449 142 R N 0.396 120.932 120.500 0.059 0.000 2.091 142 R HA -0.123 4.216 4.340 -0.000 0.000 0.238 142 R C 2.454 178.852 176.300 0.164 0.000 1.136 142 R CA 1.110 57.277 56.100 0.111 0.000 0.959 142 R CB -0.467 29.868 30.300 0.058 0.000 0.856 142 R HN 0.089 nan 8.270 nan 0.000 0.437 143 V N 0.606 120.621 119.914 0.169 0.000 2.295 143 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 143 V C 2.033 178.309 176.094 0.304 0.000 1.049 143 V CA 1.763 64.179 62.300 0.193 0.000 1.024 143 V CB -0.556 31.372 31.823 0.174 0.000 0.648 143 V HN 0.205 nan 8.190 nan 0.000 0.447 144 F N 0.851 120.919 119.950 0.196 0.000 2.126 144 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 144 F C 2.323 178.257 175.800 0.224 0.000 1.096 144 F CA 2.001 60.163 58.000 0.271 0.000 1.255 144 F CB -0.361 38.967 39.000 0.547 0.000 0.997 144 F HN 0.251 nan 8.300 nan 0.000 0.479 145 N N 0.335 119.299 118.700 0.439 0.000 2.348 145 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 145 N C 1.637 177.233 175.510 0.143 0.000 1.019 145 N CA 0.596 53.809 53.050 0.271 0.000 0.880 145 N CB -0.159 38.486 38.487 0.263 0.000 0.965 145 N HN 0.307 nan 8.380 nan 0.000 0.437 146 L N 0.079 121.375 121.223 0.122 0.000 2.217 146 L HA -0.070 4.269 4.340 -0.000 0.000 0.211 146 L C 1.675 178.560 176.870 0.025 0.000 1.107 146 L CA 0.894 55.773 54.840 0.065 0.000 0.783 146 L CB -0.029 42.065 42.059 0.058 0.000 0.919 146 L HN 0.226 nan 8.230 nan 0.000 0.442 147 L N -2.064 119.159 121.223 -0.000 0.000 2.653 147 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 147 L C 0.667 177.492 176.870 -0.075 0.000 1.055 147 L CA -0.093 54.716 54.840 -0.052 0.000 0.880 147 L CB 0.448 42.450 42.059 -0.096 0.000 1.195 147 L HN 0.040 nan 8.230 nan 0.000 0.492 148 L N 0.000 121.173 121.223 -0.083 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 148 L CB 0.000 41.957 42.059 -0.170 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502