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 3q7h_1_E DATA FIRST_RESID 4 DATA SEQUENCE LVPXVVEQTX XXXXAYDIYS RLLKDRVIFL VGQVEDHXAN LAIAQXLFLE DATA SEQUENCE SENPNKDINL YINSPGGAVT SAXAIYDTXQ FVKPDVRTLC IGQAASAGAL DATA SEQUENCE LLAGGAKGKR HCLPHSSVXI HQVLGGYQGQ GTDIQIHAKQ TQRVSDQLNQ DATA SEQUENCE ILAKHTGKDI ERVEKDTNRD YFLTPEEAVE YGLIDSIFKE RP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.010 0.000 1.165 4 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 5 V N 4.314 124.221 119.914 -0.011 0.000 2.585 5 V HA 0.312 4.432 4.120 -0.001 0.000 0.296 5 V C -1.212 174.883 176.094 0.002 0.000 1.035 5 V CA -0.675 61.631 62.300 0.011 0.000 1.084 5 V CB 0.696 32.547 31.823 0.048 0.000 0.953 5 V HN 0.231 nan 8.190 nan 0.000 0.483 9 V N -0.057 119.846 119.914 -0.018 0.000 2.535 9 V HA 0.256 4.376 4.120 -0.001 0.000 0.246 9 V C 0.901 176.951 176.094 -0.074 0.000 1.045 9 V CA 2.101 64.366 62.300 -0.058 0.000 1.058 9 V CB -0.231 31.558 31.823 -0.058 0.000 0.689 9 V HN 0.981 nan 8.190 nan 0.000 0.461 10 E N 0.479 120.661 120.200 -0.030 0.000 2.308 10 E HA 0.325 4.674 4.350 -0.001 0.000 0.275 10 E C -0.873 175.735 176.600 0.013 0.000 0.890 10 E CA -0.709 55.688 56.400 -0.006 0.000 0.754 10 E CB 1.784 31.484 29.700 -0.001 0.000 1.207 10 E HN 0.509 nan 8.360 nan 0.000 0.426 11 Q N 2.527 122.345 119.800 0.030 0.000 2.274 11 Q HA 0.331 4.671 4.340 -0.001 0.000 0.280 11 Q C -0.274 175.738 176.000 0.020 0.000 1.047 11 Q CA 0.140 55.958 55.803 0.025 0.000 0.907 11 Q CB 1.262 30.019 28.738 0.030 0.000 1.171 11 Q HN 0.528 nan 8.270 nan 0.000 0.381 19 Y N 3.059 123.355 120.300 -0.007 0.000 2.620 19 Y HA 0.318 4.868 4.550 -0.001 0.000 0.330 19 Y C 0.743 176.636 175.900 -0.012 0.000 1.186 19 Y CA 1.473 59.569 58.100 -0.008 0.000 1.467 19 Y CB 0.519 38.975 38.460 -0.008 0.000 1.262 19 Y HN 0.775 nan 8.280 nan 0.000 0.550 20 D N 3.153 123.521 120.400 -0.053 0.000 2.553 20 D HA 0.066 4.706 4.640 -0.001 0.000 0.249 20 D C 0.592 176.864 176.300 -0.047 0.000 1.062 20 D CA -0.541 53.450 54.000 -0.016 0.000 1.085 20 D CB 1.035 41.820 40.800 -0.024 0.000 1.350 20 D HN 0.476 nan 8.370 nan 0.000 0.575 21 I N -0.241 120.245 120.570 -0.140 0.000 2.226 21 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 21 I C 1.852 177.802 176.117 -0.278 0.000 1.100 21 I CA 1.296 62.450 61.300 -0.244 0.000 1.374 21 I CB -0.573 37.178 38.000 -0.414 0.000 1.057 21 I HN 0.373 nan 8.210 nan 0.000 0.413 22 Y N 0.080 120.308 120.300 -0.120 0.000 2.224 22 Y HA -0.179 4.371 4.550 -0.001 0.000 0.289 22 Y C 2.794 178.649 175.900 -0.075 0.000 1.146 22 Y CA 1.491 59.524 58.100 -0.112 0.000 1.182 22 Y CB -1.176 37.213 38.460 -0.119 0.000 0.983 22 Y HN 0.108 nan 8.280 nan 0.000 0.524 23 S N -0.265 115.420 115.700 -0.025 0.000 2.368 23 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 23 S C 2.072 176.595 174.600 -0.128 0.000 1.030 23 S CA 1.414 59.496 58.200 -0.196 0.000 0.999 23 S CB -0.261 62.610 63.200 -0.548 0.000 0.844 23 S HN 0.296 nan 8.310 nan 0.000 0.459 24 R N 1.860 122.355 120.500 -0.008 0.000 2.081 24 R HA 0.098 4.438 4.340 -0.001 0.000 0.235 24 R C 1.912 178.300 176.300 0.146 0.000 1.131 24 R CA 1.393 57.640 56.100 0.244 0.000 0.960 24 R CB -1.019 29.456 30.300 0.290 0.000 0.856 24 R HN 0.411 nan 8.270 nan 0.000 0.436 25 L N 0.175 121.460 121.223 0.102 0.000 2.201 25 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 25 L C 2.105 179.047 176.870 0.120 0.000 1.105 25 L CA 0.451 55.363 54.840 0.121 0.000 0.775 25 L CB -0.493 41.675 42.059 0.182 0.000 0.913 25 L HN 0.218 nan 8.230 nan 0.000 0.440 26 L N 0.340 121.642 121.223 0.131 0.000 2.083 26 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 26 L C 2.426 179.389 176.870 0.156 0.000 1.083 26 L CA 1.758 56.686 54.840 0.146 0.000 0.752 26 L CB -0.562 41.588 42.059 0.151 0.000 0.899 26 L HN 0.098 nan 8.230 nan 0.000 0.433 27 K N -0.743 119.752 120.400 0.158 0.000 2.281 27 K HA -0.145 4.175 4.320 -0.001 0.000 0.203 27 K C 0.408 177.061 176.600 0.089 0.000 1.046 27 K CA 1.359 57.736 56.287 0.151 0.000 0.938 27 K CB 0.017 32.624 32.500 0.178 0.000 0.737 27 K HN 0.399 nan 8.250 nan 0.000 0.458 28 D N 0.262 120.705 120.400 0.072 0.000 2.427 28 D HA 0.071 4.711 4.640 -0.001 0.000 0.224 28 D C -0.526 175.780 176.300 0.010 0.000 1.157 28 D CA 0.027 54.049 54.000 0.037 0.000 0.828 28 D CB 0.384 41.206 40.800 0.037 0.000 0.974 28 D HN 0.089 nan 8.370 nan 0.000 0.498 29 R N -0.639 119.870 120.500 0.016 0.000 3.531 29 R HA -0.122 4.218 4.340 -0.001 0.000 0.280 29 R C -0.752 175.519 176.300 -0.049 0.000 1.130 29 R CA 0.160 56.254 56.100 -0.011 0.000 0.757 29 R CB -2.294 27.989 30.300 -0.029 0.000 1.218 29 R HN 0.032 nan 8.270 nan 0.000 0.454 30 V N 1.932 121.812 119.914 -0.057 0.000 2.417 30 V HA 0.496 4.615 4.120 -0.001 0.000 0.291 30 V C 0.558 176.620 176.094 -0.054 0.000 1.024 30 V CA -0.506 61.679 62.300 -0.193 0.000 0.861 30 V CB 1.905 33.561 31.823 -0.278 0.000 0.985 30 V HN 0.167 nan 8.190 nan 0.000 0.436 31 I N 4.739 125.244 120.570 -0.108 0.000 2.433 31 I HA 0.458 4.628 4.170 -0.001 0.000 0.292 31 I C -0.803 175.305 176.117 -0.015 0.000 1.001 31 I CA -0.351 60.963 61.300 0.024 0.000 1.119 31 I CB 1.829 39.839 38.000 0.016 0.000 1.289 31 I HN 0.414 nan 8.210 nan 0.000 0.438 32 F N 6.161 126.101 119.950 -0.016 0.000 2.410 32 F HA 0.394 4.920 4.527 -0.001 0.000 0.349 32 F C -0.111 175.666 175.800 -0.038 0.000 1.117 32 F CA -0.527 57.476 58.000 0.006 0.000 1.104 32 F CB 1.369 40.355 39.000 -0.023 0.000 1.122 32 F HN 0.266 nan 8.300 nan 0.000 0.483 33 L N 6.903 128.187 121.223 0.103 0.000 2.324 33 L HA 0.666 5.006 4.340 -0.001 0.000 0.274 33 L C -0.900 176.025 176.870 0.091 0.000 1.012 33 L CA -0.431 54.450 54.840 0.068 0.000 0.859 33 L CB 0.718 42.800 42.059 0.038 0.000 1.224 33 L HN 0.412 nan 8.230 nan 0.000 0.429 34 V N 2.084 122.047 119.914 0.083 0.000 3.078 34 V HA 1.078 5.197 4.120 -0.001 0.000 0.311 34 V C 0.268 176.397 176.094 0.058 0.000 1.138 34 V CA -0.021 62.336 62.300 0.095 0.000 1.007 34 V CB 1.022 32.931 31.823 0.143 0.000 1.045 34 V HN 1.118 nan 8.190 nan 0.000 0.432 35 G N 1.464 110.300 108.800 0.061 0.000 2.693 35 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.226 35 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.226 35 G C -0.543 174.382 174.900 0.043 0.000 1.354 35 G CA -0.052 45.077 45.100 0.048 0.000 0.873 35 G HN 1.187 nan 8.290 nan 0.000 0.562 36 Q N -0.448 119.376 119.800 0.039 0.000 2.311 36 Q HA 0.340 4.680 4.340 -0.001 0.000 0.272 36 Q C 0.690 176.712 176.000 0.036 0.000 1.012 36 Q CA -0.186 55.639 55.803 0.036 0.000 0.891 36 Q CB 1.353 30.112 28.738 0.035 0.000 1.201 36 Q HN 0.630 nan 8.270 nan 0.000 0.391 37 V N 4.374 124.306 119.914 0.031 0.000 2.403 37 V HA -0.045 4.074 4.120 -0.001 0.000 0.265 37 V C 0.300 176.414 176.094 0.034 0.000 1.034 37 V CA 0.264 62.581 62.300 0.029 0.000 1.036 37 V CB -0.305 31.530 31.823 0.020 0.000 1.032 37 V HN 0.735 nan 8.190 nan 0.000 0.478 38 E N 2.394 122.619 120.200 0.041 0.000 2.445 38 E HA 0.453 4.802 4.350 -0.001 0.000 0.273 38 E C 0.131 176.763 176.600 0.053 0.000 0.961 38 E CA -0.857 55.571 56.400 0.046 0.000 0.807 38 E CB 0.559 30.289 29.700 0.050 0.000 1.362 38 E HN 0.123 nan 8.360 nan 0.000 0.453 39 D N -0.373 120.060 120.400 0.056 0.000 2.116 39 D HA -0.156 4.484 4.640 -0.001 0.000 0.193 39 D C 0.516 176.851 176.300 0.059 0.000 0.998 39 D CA 1.807 55.838 54.000 0.051 0.000 0.836 39 D CB -0.551 40.280 40.800 0.051 0.000 0.951 39 D HN 0.598 nan 8.370 nan 0.000 0.449 43 N N 0.928 119.589 118.700 -0.064 0.000 2.166 43 N HA -0.067 4.672 4.740 -0.001 0.000 0.186 43 N C 1.727 177.180 175.510 -0.094 0.000 1.019 43 N CA 1.617 54.623 53.050 -0.073 0.000 0.856 43 N CB -0.416 38.023 38.487 -0.080 0.000 0.993 43 N HN 0.583 nan 8.380 nan 0.000 0.426 44 L N 0.830 121.961 121.223 -0.153 0.000 2.017 44 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 44 L C 2.492 179.326 176.870 -0.061 0.000 1.073 44 L CA 1.255 56.017 54.840 -0.131 0.000 0.745 44 L CB -0.531 41.423 42.059 -0.176 0.000 0.894 44 L HN 0.114 nan 8.230 nan 0.000 0.432 45 A N 0.196 122.990 122.820 -0.044 0.000 1.902 45 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 45 A C 2.212 179.802 177.584 0.010 0.000 1.181 45 A CA 1.546 53.578 52.037 -0.008 0.000 0.623 45 A CB -0.673 18.326 19.000 -0.001 0.000 0.818 45 A HN 0.352 nan 8.150 nan 0.000 0.443 46 I N -0.241 120.332 120.570 0.004 0.000 2.163 46 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 46 I C 3.004 179.144 176.117 0.039 0.000 1.085 46 I CA 1.134 62.447 61.300 0.022 0.000 1.347 46 I CB -0.369 37.637 38.000 0.010 0.000 1.044 46 I HN 0.369 nan 8.210 nan 0.000 0.408 47 A N -0.052 122.781 122.820 0.022 0.000 1.908 47 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 47 A C 1.577 179.216 177.584 0.092 0.000 1.181 47 A CA 1.154 53.215 52.037 0.041 0.000 0.627 47 A CB -0.637 18.362 19.000 -0.001 0.000 0.818 47 A HN 0.454 nan 8.150 nan 0.000 0.445 51 F N 2.019 121.976 119.950 0.012 0.000 2.134 51 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 51 F C 1.956 177.758 175.800 0.004 0.000 1.097 51 F CA 1.978 59.983 58.000 0.007 0.000 1.264 51 F CB -0.155 38.846 39.000 0.002 0.000 1.001 51 F HN -0.069 nan 8.300 nan 0.000 0.479 52 L N 0.235 121.293 121.223 -0.276 0.000 2.046 52 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 52 L C 2.603 179.316 176.870 -0.262 0.000 1.077 52 L CA 1.938 56.553 54.840 -0.375 0.000 0.747 52 L CB -0.954 41.018 42.059 -0.145 0.000 0.896 52 L HN 0.274 nan 8.230 nan 0.000 0.432 53 E N -0.137 119.977 120.200 -0.144 0.000 2.085 53 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 53 E C 2.326 178.851 176.600 -0.124 0.000 0.994 53 E CA 1.630 57.962 56.400 -0.113 0.000 0.801 53 E CB 0.005 29.659 29.700 -0.076 0.000 0.743 53 E HN 0.329 nan 8.360 nan 0.000 0.453 54 S N 0.055 115.683 115.700 -0.120 0.000 2.368 54 S HA -0.178 4.291 4.470 -0.001 0.000 0.225 54 S C 1.848 176.363 174.600 -0.143 0.000 1.030 54 S CA 1.305 59.450 58.200 -0.091 0.000 0.999 54 S CB -0.249 62.941 63.200 -0.017 0.000 0.844 54 S HN 0.285 nan 8.310 nan 0.000 0.459 55 E N 1.163 121.191 120.200 -0.287 0.000 2.051 55 E HA -0.005 4.345 4.350 -0.001 0.000 0.192 55 E C 0.641 177.146 176.600 -0.159 0.000 0.991 55 E CA 0.780 57.023 56.400 -0.261 0.000 0.799 55 E CB -0.222 29.212 29.700 -0.443 0.000 0.748 55 E HN 0.478 nan 8.360 nan 0.000 0.449 56 N N -0.980 117.626 118.700 -0.157 0.000 2.616 56 N HA 0.077 4.816 4.740 -0.001 0.000 0.281 56 N C -2.525 172.927 175.510 -0.097 0.000 1.145 56 N CA -1.306 51.682 53.050 -0.104 0.000 0.919 56 N CB 1.795 40.229 38.487 -0.089 0.000 1.509 56 N HN -0.269 nan 8.380 nan 0.000 0.537 57 P HA 0.063 nan 4.420 nan 0.000 0.233 57 P C 0.233 177.492 177.300 -0.069 0.000 1.167 57 P CA 0.719 63.770 63.100 -0.081 0.000 0.770 57 P CB 0.626 32.280 31.700 -0.077 0.000 0.837 58 N N -0.290 118.375 118.700 -0.058 0.000 2.368 58 N HA 0.048 4.787 4.740 -0.001 0.000 0.178 58 N C 0.570 176.058 175.510 -0.038 0.000 1.076 58 N CA 0.315 53.338 53.050 -0.045 0.000 0.889 58 N CB 0.411 38.876 38.487 -0.037 0.000 1.040 58 N HN 0.272 nan 8.380 nan 0.000 0.463 59 K N 1.675 122.050 120.400 -0.042 0.000 2.174 59 K HA 0.150 4.469 4.320 -0.001 0.000 0.275 59 K C -0.583 175.999 176.600 -0.029 0.000 1.015 59 K CA -0.631 55.637 56.287 -0.032 0.000 0.933 59 K CB 0.931 33.411 32.500 -0.034 0.000 1.025 59 K HN -0.068 nan 8.250 nan 0.000 0.463 60 D N 1.689 122.082 120.400 -0.012 0.000 2.443 60 D HA -0.007 4.632 4.640 -0.001 0.000 0.234 60 D C 0.058 176.353 176.300 -0.009 0.000 1.172 60 D CA 0.529 54.528 54.000 -0.001 0.000 0.878 60 D CB 0.462 41.277 40.800 0.024 0.000 1.204 60 D HN 0.265 nan 8.370 nan 0.000 0.453 61 I N 1.899 122.466 120.570 -0.006 0.000 2.460 61 I HA 0.177 4.347 4.170 -0.001 0.000 0.298 61 I C 0.134 176.255 176.117 0.007 0.000 0.989 61 I CA -0.720 60.573 61.300 -0.012 0.000 1.173 61 I CB 1.094 39.084 38.000 -0.017 0.000 1.338 61 I HN 0.057 nan 8.210 nan 0.000 0.456 62 N N 6.400 125.089 118.700 -0.019 0.000 2.476 62 N HA 0.314 5.053 4.740 -0.001 0.000 0.257 62 N C -1.212 174.256 175.510 -0.069 0.000 0.970 62 N CA -0.564 52.483 53.050 -0.005 0.000 0.938 62 N CB 2.388 40.853 38.487 -0.036 0.000 1.144 62 N HN 0.274 nan 8.380 nan 0.000 0.500 63 L N 4.542 125.799 121.223 0.057 0.000 2.264 63 L HA 0.348 4.687 4.340 -0.001 0.000 0.287 63 L C -1.253 175.734 176.870 0.194 0.000 1.039 63 L CA -0.558 54.310 54.840 0.047 0.000 0.829 63 L CB -0.152 41.932 42.059 0.041 0.000 1.211 63 L HN 0.331 nan 8.230 nan 0.000 0.427 64 Y N 5.909 126.060 120.300 -0.248 0.000 2.367 64 Y HA 0.444 4.993 4.550 -0.001 0.000 0.342 64 Y C 0.227 175.988 175.900 -0.232 0.000 0.979 64 Y CA -1.222 56.681 58.100 -0.328 0.000 1.161 64 Y CB 0.802 38.827 38.460 -0.725 0.000 1.155 64 Y HN 0.381 nan 8.280 nan 0.000 0.503 65 I N 3.983 124.564 120.570 0.019 0.000 2.378 65 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 65 I C -0.074 176.069 176.117 0.043 0.000 0.992 65 I CA -0.550 60.768 61.300 0.029 0.000 1.154 65 I CB 1.324 39.333 38.000 0.015 0.000 1.315 65 I HN 0.450 nan 8.210 nan 0.000 0.448 66 N N 4.213 122.961 118.700 0.079 0.000 2.725 66 N HA 0.202 4.942 4.740 -0.001 0.000 0.248 66 N C -1.551 174.006 175.510 0.078 0.000 1.402 66 N CA -0.101 53.003 53.050 0.089 0.000 0.766 66 N CB 1.230 39.803 38.487 0.142 0.000 1.223 66 N HN 0.490 nan 8.380 nan 0.000 0.515 67 S N 2.382 118.113 115.700 0.052 0.000 2.647 67 S HA 0.575 5.045 4.470 -0.001 0.000 0.300 67 S C -2.247 172.374 174.600 0.034 0.000 1.129 67 S CA -1.303 56.922 58.200 0.042 0.000 1.029 67 S CB 1.393 64.610 63.200 0.028 0.000 1.007 67 S HN 0.324 nan 8.310 nan 0.000 0.484 68 P HA 0.338 nan 4.420 nan 0.000 0.261 68 P C 0.516 177.842 177.300 0.043 0.000 1.268 68 P CA 0.229 63.358 63.100 0.048 0.000 0.833 68 P CB 0.359 32.094 31.700 0.059 0.000 1.231 69 G N -1.940 106.881 108.800 0.034 0.000 2.430 69 G HA2 0.550 4.510 3.960 -0.001 0.000 0.300 69 G HA3 0.550 4.510 3.960 -0.001 0.000 0.300 69 G C -1.034 173.886 174.900 0.033 0.000 1.330 69 G CA -0.092 45.032 45.100 0.039 0.000 0.813 69 G HN 0.294 nan 8.290 nan 0.000 0.487 70 G N -1.970 106.856 108.800 0.044 0.000 2.347 70 G HA2 0.570 4.529 3.960 -0.001 0.000 0.477 70 G HA3 0.570 4.529 3.960 -0.001 0.000 0.477 70 G C -0.381 174.545 174.900 0.042 0.000 1.349 70 G CA 0.332 45.455 45.100 0.038 0.000 1.000 70 G HN 2.180 nan 8.290 nan 0.000 0.605 71 A N -0.448 122.394 122.820 0.037 0.000 2.328 71 A HA 0.689 5.009 4.320 -0.001 0.000 0.284 71 A C 1.514 179.113 177.584 0.025 0.000 1.160 71 A CA 0.363 52.424 52.037 0.040 0.000 0.818 71 A CB 1.326 20.349 19.000 0.038 0.000 1.087 71 A HN 1.700 nan 8.150 nan 0.000 0.504 72 V N 2.651 122.578 119.914 0.022 0.000 2.392 72 V HA -0.244 3.876 4.120 -0.001 0.000 0.249 72 V C 2.843 178.939 176.094 0.003 0.000 1.059 72 V CA 2.807 65.106 62.300 -0.002 0.000 1.051 72 V CB -1.165 30.652 31.823 -0.011 0.000 0.658 72 V HN 1.105 nan 8.190 nan 0.000 0.455 73 T N -2.650 111.914 114.554 0.016 0.000 2.803 73 T HA -0.194 4.156 4.350 -0.001 0.000 0.269 73 T C 1.895 176.608 174.700 0.021 0.000 1.052 73 T CA 1.818 63.929 62.100 0.018 0.000 1.136 73 T CB -0.437 68.447 68.868 0.027 0.000 0.864 73 T HN 0.452 nan 8.240 nan 0.000 0.467 74 S N 1.702 117.416 115.700 0.024 0.000 2.414 74 S HA 0.438 4.908 4.470 -0.001 0.000 0.227 74 S C 1.588 176.204 174.600 0.027 0.000 1.022 74 S CA 0.281 58.497 58.200 0.026 0.000 0.958 74 S CB -0.510 62.707 63.200 0.028 0.000 0.797 74 S HN 0.898 nan 8.310 nan 0.000 0.493 78 I N -0.107 120.501 120.570 0.063 0.000 2.163 78 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 78 I C 2.420 178.580 176.117 0.071 0.000 1.085 78 I CA 2.468 63.801 61.300 0.056 0.000 1.347 78 I CB -0.554 37.476 38.000 0.049 0.000 1.044 78 I HN 0.616 nan 8.210 nan 0.000 0.408 79 Y N 2.165 122.462 120.300 -0.004 0.000 2.114 79 Y HA -0.349 4.201 4.550 -0.001 0.000 0.282 79 Y C 2.215 178.130 175.900 0.024 0.000 1.165 79 Y CA 2.071 60.168 58.100 -0.006 0.000 1.148 79 Y CB -0.345 38.105 38.460 -0.017 0.000 0.972 79 Y HN 0.181 nan 8.280 nan 0.000 0.504 80 D N -0.330 120.136 120.400 0.111 0.000 2.178 80 D HA -0.078 4.561 4.640 -0.001 0.000 0.202 80 D C 1.036 177.332 176.300 -0.008 0.000 0.974 80 D CA 1.292 55.310 54.000 0.030 0.000 0.841 80 D CB -0.494 40.361 40.800 0.092 0.000 0.953 80 D HN 0.302 nan 8.370 nan 0.000 0.478 84 F N 3.292 123.188 119.950 -0.090 0.000 2.270 84 F HA 0.130 4.656 4.527 -0.001 0.000 0.295 84 F C 1.021 176.797 175.800 -0.040 0.000 1.087 84 F CA 0.414 58.385 58.000 -0.050 0.000 1.365 84 F CB 0.519 39.498 39.000 -0.036 0.000 1.056 84 F HN -0.150 nan 8.300 nan 0.000 0.506 85 V N 0.118 119.963 119.914 -0.114 0.000 2.686 85 V HA 0.152 4.271 4.120 -0.001 0.000 0.295 85 V C 1.452 177.432 176.094 -0.189 0.000 1.055 85 V CA -0.753 61.422 62.300 -0.209 0.000 1.050 85 V CB 1.194 32.980 31.823 -0.062 0.000 0.984 85 V HN 0.354 nan 8.190 nan 0.000 0.482 86 K N 2.713 122.991 120.400 -0.203 0.000 2.063 86 K HA 0.003 4.323 4.320 -0.001 0.000 0.208 86 K C -1.290 175.254 176.600 -0.094 0.000 1.048 86 K CA 0.943 57.142 56.287 -0.146 0.000 0.928 86 K CB -1.017 31.401 32.500 -0.135 0.000 0.713 86 K HN 0.719 nan 8.250 nan 0.000 0.442 87 P HA 0.018 nan 4.420 nan 0.000 0.271 87 P C -1.166 176.109 177.300 -0.041 0.000 1.216 87 P CA 0.008 63.074 63.100 -0.055 0.000 0.776 87 P CB 0.533 32.200 31.700 -0.054 0.000 0.881 88 D N 1.230 121.615 120.400 -0.025 0.000 2.487 88 D HA 0.041 4.680 4.640 -0.001 0.000 0.243 88 D C -0.254 176.045 176.300 -0.002 0.000 1.154 88 D CA 0.524 54.518 54.000 -0.009 0.000 0.876 88 D CB 0.202 41.006 40.800 0.007 0.000 1.161 88 D HN -0.053 nan 8.370 nan 0.000 0.478 89 V N 4.502 124.415 119.914 -0.002 0.000 2.318 89 V HA 0.207 4.327 4.120 -0.001 0.000 0.271 89 V C 0.688 176.799 176.094 0.029 0.000 1.030 89 V CA -0.734 61.570 62.300 0.007 0.000 0.844 89 V CB 0.851 32.667 31.823 -0.012 0.000 1.015 89 V HN 0.355 nan 8.190 nan 0.000 0.460 90 R N 3.570 124.108 120.500 0.064 0.000 2.389 90 R HA 0.457 4.796 4.340 -0.001 0.000 0.295 90 R C 0.053 176.428 176.300 0.125 0.000 1.075 90 R CA -0.093 56.074 56.100 0.111 0.000 1.005 90 R CB 0.926 31.331 30.300 0.176 0.000 0.987 90 R HN 0.813 nan 8.270 nan 0.000 0.452 91 T N 2.274 116.888 114.554 0.100 0.000 2.856 91 T HA 0.533 4.883 4.350 -0.001 0.000 0.283 91 T C -0.796 173.962 174.700 0.096 0.000 1.008 91 T CA -0.982 61.168 62.100 0.083 0.000 0.997 91 T CB 1.645 70.521 68.868 0.014 0.000 0.992 91 T HN 0.392 nan 8.240 nan 0.000 0.454 92 L N 2.469 123.731 121.223 0.065 0.000 2.438 92 L HA 0.646 4.985 4.340 -0.001 0.000 0.270 92 L C -0.790 176.023 176.870 -0.095 0.000 0.972 92 L CA -0.832 53.985 54.840 -0.038 0.000 0.831 92 L CB 1.659 43.600 42.059 -0.198 0.000 1.273 92 L HN 1.086 nan 8.230 nan 0.000 0.405 93 C N 6.720 125.973 119.300 -0.077 0.000 2.227 93 C HA 0.369 4.828 4.460 -0.001 0.000 0.333 93 C C 1.947 176.899 174.990 -0.063 0.000 1.145 93 C CA -0.616 58.368 59.018 -0.057 0.000 1.643 93 C CB -1.527 26.190 27.740 -0.039 0.000 2.185 93 C HN 0.883 nan 8.230 nan 0.000 0.497 94 I N 3.816 124.347 120.570 -0.066 0.000 2.252 94 I HA 0.209 4.379 4.170 -0.001 0.000 0.245 94 I C 1.466 177.600 176.117 0.029 0.000 1.102 94 I CA 2.133 63.416 61.300 -0.028 0.000 1.385 94 I CB -0.517 37.477 38.000 -0.009 0.000 1.064 94 I HN 0.646 nan 8.210 nan 0.000 0.414 95 G N -0.075 108.751 108.800 0.042 0.000 2.482 95 G HA2 0.308 4.267 3.960 -0.001 0.000 0.184 95 G HA3 0.308 4.267 3.960 -0.001 0.000 0.184 95 G C 0.022 174.953 174.900 0.052 0.000 1.331 95 G CA -0.149 44.986 45.100 0.058 0.000 0.668 95 G HN 0.337 nan 8.290 nan 0.000 0.631 96 Q N -0.089 119.742 119.800 0.052 0.000 2.342 96 Q HA 0.703 5.043 4.340 -0.001 0.000 0.267 96 Q C -1.196 174.820 176.000 0.026 0.000 1.038 96 Q CA -0.664 55.168 55.803 0.048 0.000 0.832 96 Q CB 2.561 31.335 28.738 0.060 0.000 1.323 96 Q HN 0.448 nan 8.270 nan 0.000 0.448 97 A N 1.445 124.269 122.820 0.007 0.000 2.605 97 A HA 0.747 5.067 4.320 -0.001 0.000 0.293 97 A C -0.656 176.895 177.584 -0.055 0.000 1.216 97 A CA -0.387 51.637 52.037 -0.022 0.000 0.742 97 A CB 0.576 19.556 19.000 -0.033 0.000 1.170 97 A HN 0.753 nan 8.150 nan 0.000 0.443 98 A N 1.150 123.935 122.820 -0.058 0.000 2.275 98 A HA 0.621 4.941 4.320 -0.001 0.000 0.282 98 A C 1.743 179.219 177.584 -0.180 0.000 1.275 98 A CA 0.530 52.498 52.037 -0.114 0.000 0.842 98 A CB -0.095 18.867 19.000 -0.063 0.000 1.280 98 A HN 1.175 nan 8.150 nan 0.000 0.508 99 S N -1.304 114.204 115.700 -0.319 0.000 2.370 99 S HA -0.138 4.332 4.470 -0.001 0.000 0.226 99 S C 2.040 176.506 174.600 -0.224 0.000 1.033 99 S CA 2.029 59.994 58.200 -0.391 0.000 1.011 99 S CB -0.625 62.077 63.200 -0.830 0.000 0.852 99 S HN 1.050 nan 8.310 nan 0.000 0.457 100 A N 0.690 123.417 122.820 -0.155 0.000 1.873 100 A HA 0.143 4.463 4.320 -0.001 0.000 0.215 100 A C 2.345 179.895 177.584 -0.057 0.000 1.186 100 A CA 1.726 53.714 52.037 -0.081 0.000 0.616 100 A CB -1.538 17.440 19.000 -0.037 0.000 0.823 100 A HN 0.599 nan 8.150 nan 0.000 0.442 101 G N -0.577 108.193 108.800 -0.051 0.000 2.432 101 G HA2 0.033 3.992 3.960 -0.001 0.000 0.219 101 G HA3 0.033 3.992 3.960 -0.001 0.000 0.219 101 G C 1.677 176.550 174.900 -0.045 0.000 1.135 101 G CA 1.355 46.437 45.100 -0.032 0.000 0.767 101 G HN 0.775 nan 8.290 nan 0.000 0.550 102 A N 0.583 123.357 122.820 -0.077 0.000 1.930 102 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 102 A C 2.327 179.867 177.584 -0.073 0.000 1.175 102 A CA 1.603 53.591 52.037 -0.081 0.000 0.627 102 A CB -0.392 18.538 19.000 -0.116 0.000 0.815 102 A HN 0.526 nan 8.150 nan 0.000 0.443 103 L N -0.184 120.989 121.223 -0.083 0.000 2.079 103 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 103 L C 2.164 179.013 176.870 -0.036 0.000 1.081 103 L CA 1.786 56.575 54.840 -0.085 0.000 0.752 103 L CB -0.420 41.574 42.059 -0.109 0.000 0.896 103 L HN 0.394 nan 8.230 nan 0.000 0.433 104 L N -1.320 119.900 121.223 -0.005 0.000 2.044 104 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 104 L C 2.524 179.390 176.870 -0.007 0.000 1.075 104 L CA 1.088 55.946 54.840 0.030 0.000 0.747 104 L CB -0.863 41.212 42.059 0.028 0.000 0.903 104 L HN 0.364 nan 8.230 nan 0.000 0.435 105 L N 0.754 121.963 121.223 -0.024 0.000 2.013 105 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 105 L C 2.587 179.425 176.870 -0.054 0.000 1.073 105 L CA 2.166 56.984 54.840 -0.036 0.000 0.753 105 L CB -0.667 41.368 42.059 -0.041 0.000 0.890 105 L HN 0.160 nan 8.230 nan 0.000 0.432 106 A N -0.848 121.937 122.820 -0.059 0.000 2.015 106 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 106 A C 2.102 179.577 177.584 -0.182 0.000 1.163 106 A CA 1.203 53.200 52.037 -0.065 0.000 0.646 106 A CB -1.254 17.727 19.000 -0.031 0.000 0.806 106 A HN 0.566 nan 8.150 nan 0.000 0.448 107 G N -0.522 108.143 108.800 -0.226 0.000 3.141 107 G HA2 0.402 4.362 3.960 -0.001 0.000 0.218 107 G HA3 0.402 4.362 3.960 -0.001 0.000 0.218 107 G C 0.777 175.557 174.900 -0.199 0.000 1.170 107 G CA 0.454 45.291 45.100 -0.437 0.000 0.769 107 G HN 0.693 nan 8.290 nan 0.000 0.546 108 G N 0.041 108.783 108.800 -0.096 0.000 2.744 108 G HA2 0.447 4.407 3.960 -0.001 0.000 0.257 108 G HA3 0.447 4.407 3.960 -0.001 0.000 0.257 108 G C 0.464 175.367 174.900 0.005 0.000 1.244 108 G CA 0.216 45.292 45.100 -0.040 0.000 0.916 108 G HN 0.564 nan 8.290 nan 0.000 0.564 109 A N -0.151 122.676 122.820 0.013 0.000 2.388 109 A HA 0.424 4.744 4.320 -0.001 0.000 0.257 109 A C 0.686 178.288 177.584 0.031 0.000 1.095 109 A CA -0.369 51.688 52.037 0.033 0.000 0.791 109 A CB 0.206 19.220 19.000 0.022 0.000 1.029 109 A HN 0.632 nan 8.150 nan 0.000 0.489 110 K N 0.931 121.357 120.400 0.045 0.000 2.504 110 K HA 0.210 4.529 4.320 -0.001 0.000 0.278 110 K C 1.224 177.830 176.600 0.011 0.000 1.025 110 K CA 1.229 57.533 56.287 0.030 0.000 1.093 110 K CB -0.048 32.467 32.500 0.025 0.000 0.873 110 K HN 1.475 nan 8.250 nan 0.000 0.483 111 G N 2.846 111.638 108.800 -0.013 0.000 2.179 111 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 111 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 111 G C 0.255 175.133 174.900 -0.037 0.000 0.977 111 G CA 0.340 45.433 45.100 -0.011 0.000 0.641 111 G HN 0.622 nan 8.290 nan 0.000 0.533 112 K N -0.004 120.343 120.400 -0.088 0.000 2.792 112 K HA 0.282 4.602 4.320 -0.001 0.000 0.207 112 K C 0.319 176.754 176.600 -0.275 0.000 1.103 112 K CA -0.369 55.882 56.287 -0.061 0.000 1.048 112 K CB 0.817 33.365 32.500 0.080 0.000 0.777 112 K HN 0.282 nan 8.250 nan 0.000 0.468 113 R N 1.208 121.366 120.500 -0.569 0.000 2.393 113 R HA 0.401 4.741 4.340 -0.001 0.000 0.315 113 R C -0.528 175.335 176.300 -0.728 0.000 0.952 113 R CA -0.590 55.242 56.100 -0.446 0.000 0.842 113 R CB 1.219 31.393 30.300 -0.211 0.000 1.163 113 R HN 0.148 nan 8.270 nan 0.000 0.450 114 H N 0.433 119.391 119.070 -0.186 0.000 2.977 114 H HA 0.559 5.114 4.556 -0.001 0.000 0.350 114 H C -0.496 174.658 175.328 -0.289 0.000 1.238 114 H CA -0.943 54.877 56.048 -0.379 0.000 1.124 114 H CB 2.126 31.429 29.762 -0.766 0.000 1.866 114 H HN 0.785 nan 8.280 nan 0.000 0.550 115 C N 0.166 119.358 119.300 -0.181 0.000 3.323 115 C HA 0.741 5.200 4.460 -0.001 0.000 0.324 115 C C -0.475 174.442 174.990 -0.122 0.000 1.428 115 C CA -0.943 58.001 59.018 -0.123 0.000 1.368 115 C CB 0.491 28.181 27.740 -0.083 0.000 1.731 115 C HN 0.678 nan 8.230 nan 0.000 0.455 116 L N 0.884 122.075 121.223 -0.054 0.000 2.448 116 L HA 0.424 4.763 4.340 -0.001 0.000 0.258 116 L C -1.491 175.353 176.870 -0.043 0.000 1.104 116 L CA -1.727 53.106 54.840 -0.012 0.000 0.800 116 L CB 1.014 43.090 42.059 0.030 0.000 1.241 116 L HN 0.440 nan 8.230 nan 0.000 0.472 117 P HA -0.100 nan 4.420 nan 0.000 0.218 117 P C 0.489 177.544 177.300 -0.408 0.000 1.149 117 P CA 1.440 64.394 63.100 -0.243 0.000 0.817 117 P CB 0.158 31.674 31.700 -0.307 0.000 0.785 118 H N -2.705 116.368 119.070 0.005 0.000 2.594 118 H HA 0.278 4.833 4.556 -0.000 0.000 0.279 118 H C 0.372 175.703 175.328 0.005 0.000 1.042 118 H CA -0.221 55.829 56.048 0.003 0.000 1.177 118 H CB -0.247 29.518 29.762 0.005 0.000 1.524 118 H HN -0.070 nan 8.280 nan 0.000 0.537 119 S N 0.737 116.475 115.700 0.064 0.000 2.561 119 S HA 0.015 4.485 4.470 -0.001 0.000 0.294 119 S C 0.562 175.188 174.600 0.043 0.000 1.294 119 S CA 0.021 58.247 58.200 0.043 0.000 1.055 119 S CB 0.597 63.799 63.200 0.004 0.000 0.819 119 S HN 0.424 nan 8.310 nan 0.000 0.503 120 S N 2.688 118.423 115.700 0.059 0.000 2.474 120 S HA 0.579 5.049 4.470 -0.001 0.000 0.321 120 S C -0.330 174.309 174.600 0.066 0.000 1.080 120 S CA -0.741 57.511 58.200 0.087 0.000 1.106 120 S CB 0.268 63.551 63.200 0.139 0.000 0.984 120 S HN 0.418 nan 8.310 nan 0.000 0.464 124 H N 1.626 120.644 119.070 -0.086 0.000 2.967 124 H HA 0.503 5.059 4.556 -0.000 0.000 0.318 124 H C -1.554 173.741 175.328 -0.055 0.000 1.375 124 H CA -0.699 55.308 56.048 -0.068 0.000 1.132 124 H CB 0.563 30.280 29.762 -0.075 0.000 1.848 124 H HN 0.840 nan 8.280 nan 0.000 0.524 125 Q N 0.752 120.701 119.800 0.248 0.000 2.471 125 Q HA 0.490 4.830 4.340 -0.001 0.000 0.223 125 Q C -0.066 176.055 176.000 0.202 0.000 1.045 125 Q CA -0.704 55.183 55.803 0.140 0.000 0.956 125 Q CB 1.043 29.811 28.738 0.051 0.000 1.249 125 Q HN 0.648 nan 8.270 nan 0.000 0.549 126 V N -0.634 119.338 119.914 0.096 0.000 2.843 126 V HA 0.266 4.385 4.120 -0.001 0.000 0.305 126 V C -0.021 176.103 176.094 0.051 0.000 1.065 126 V CA -0.509 61.841 62.300 0.083 0.000 1.116 126 V CB -0.201 31.646 31.823 0.041 0.000 0.968 126 V HN 0.642 nan 8.190 nan 0.000 0.487 127 L N 3.855 125.107 121.223 0.048 0.000 2.352 127 L HA 0.984 5.323 4.340 -0.001 0.000 0.269 127 L C 0.721 177.607 176.870 0.027 0.000 1.034 127 L CA 0.159 55.005 54.840 0.012 0.000 0.806 127 L CB 1.582 43.637 42.059 -0.005 0.000 1.244 127 L HN 1.063 nan 8.230 nan 0.000 0.447 128 G N -0.555 108.259 108.800 0.023 0.000 2.561 128 G HA2 0.707 4.667 3.960 -0.001 0.000 0.310 128 G HA3 0.707 4.667 3.960 -0.001 0.000 0.310 128 G C -1.241 173.682 174.900 0.039 0.000 1.292 128 G CA -0.123 45.001 45.100 0.040 0.000 0.811 128 G HN 0.945 nan 8.290 nan 0.000 0.482 129 G N -1.956 106.882 108.800 0.063 0.000 2.368 129 G HA2 0.584 4.544 3.960 -0.001 0.000 0.301 129 G HA3 0.584 4.544 3.960 -0.001 0.000 0.301 129 G C -2.151 172.813 174.900 0.107 0.000 1.640 129 G CA -0.109 45.029 45.100 0.063 0.000 0.941 129 G HN 1.698 nan 8.290 nan 0.000 0.695 130 Y N 0.312 120.574 120.300 -0.064 0.000 2.609 130 Y HA 0.793 5.342 4.550 -0.000 0.000 0.336 130 Y C -0.961 174.885 175.900 -0.091 0.000 1.129 130 Y CA -0.814 57.209 58.100 -0.129 0.000 1.040 130 Y CB 2.418 40.753 38.460 -0.208 0.000 1.310 130 Y HN 0.775 nan 8.280 nan 0.000 0.460 131 Q N 2.782 122.021 119.800 -0.934 0.000 2.289 131 Q HA 0.672 5.011 4.340 -0.001 0.000 0.270 131 Q C -0.879 174.677 176.000 -0.739 0.000 1.038 131 Q CA -0.101 55.368 55.803 -0.556 0.000 0.812 131 Q CB 2.177 30.706 28.738 -0.347 0.000 1.300 131 Q HN 1.159 nan 8.270 nan 0.000 0.427 132 G N 1.939 110.622 108.800 -0.195 0.000 2.398 132 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.251 132 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.251 132 G C -1.428 173.547 174.900 0.125 0.000 1.277 132 G CA -0.912 44.181 45.100 -0.011 0.000 0.927 132 G HN 0.538 nan 8.290 nan 0.000 0.477 133 Q N 0.162 120.055 119.800 0.155 0.000 2.392 133 Q HA 0.375 4.715 4.340 -0.001 0.000 0.262 133 Q C 1.715 177.789 176.000 0.122 0.000 1.003 133 Q CA 0.305 56.174 55.803 0.111 0.000 0.888 133 Q CB 1.148 29.938 28.738 0.087 0.000 1.260 133 Q HN 0.875 nan 8.270 nan 0.000 0.435 134 G N 1.488 110.334 108.800 0.077 0.000 2.513 134 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.219 134 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.219 134 G C 1.204 176.134 174.900 0.050 0.000 1.160 134 G CA 1.504 46.641 45.100 0.062 0.000 0.767 134 G HN 0.634 nan 8.290 nan 0.000 0.571 135 T N 1.018 115.596 114.554 0.040 0.000 2.720 135 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 135 T C 1.952 176.657 174.700 0.008 0.000 1.037 135 T CA 1.548 63.660 62.100 0.020 0.000 1.144 135 T CB -0.257 68.622 68.868 0.018 0.000 0.864 135 T HN 0.244 nan 8.240 nan 0.000 0.444 136 D N 0.836 121.258 120.400 0.035 0.000 2.149 136 D HA 0.062 4.702 4.640 -0.001 0.000 0.201 136 D C 2.153 178.375 176.300 -0.131 0.000 0.972 136 D CA 0.545 54.532 54.000 -0.022 0.000 0.835 136 D CB -0.323 40.524 40.800 0.078 0.000 0.966 136 D HN 0.356 nan 8.370 nan 0.000 0.476 137 I N 1.161 121.739 120.570 0.015 0.000 2.151 137 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 137 I C 2.416 178.535 176.117 0.003 0.000 1.080 137 I CA 1.079 62.410 61.300 0.052 0.000 1.339 137 I CB -0.189 37.890 38.000 0.133 0.000 1.039 137 I HN -0.049 nan 8.210 nan 0.000 0.409 138 Q N 0.502 120.301 119.800 -0.002 0.000 2.096 138 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 138 Q C 2.263 178.232 176.000 -0.050 0.000 0.982 138 Q CA 1.710 57.504 55.803 -0.016 0.000 0.850 138 Q CB -0.495 28.235 28.738 -0.013 0.000 0.901 138 Q HN 0.578 nan 8.270 nan 0.000 0.422 139 I N 0.085 120.603 120.570 -0.088 0.000 2.179 139 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 139 I C 2.319 178.291 176.117 -0.242 0.000 1.088 139 I CA 1.224 62.423 61.300 -0.169 0.000 1.357 139 I CB -0.343 37.523 38.000 -0.224 0.000 1.051 139 I HN 0.305 nan 8.210 nan 0.000 0.409 140 H N 0.192 119.118 119.070 -0.239 0.000 2.436 140 H HA 0.043 4.599 4.556 -0.000 0.000 0.294 140 H C 2.330 177.598 175.328 -0.101 0.000 1.048 140 H CA 1.214 57.137 56.048 -0.208 0.000 1.353 140 H CB 0.097 29.642 29.762 -0.362 0.000 1.414 140 H HN 0.351 nan 8.280 nan 0.000 0.536 141 A N 1.598 124.431 122.820 0.023 0.000 1.933 141 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 141 A C 2.335 179.914 177.584 -0.008 0.000 1.175 141 A CA 1.371 53.419 52.037 0.018 0.000 0.628 141 A CB -0.254 18.756 19.000 0.018 0.000 0.814 141 A HN 0.279 nan 8.150 nan 0.000 0.444 142 K N -1.027 119.353 120.400 -0.035 0.000 2.057 142 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 142 K C 2.370 178.943 176.600 -0.045 0.000 1.049 142 K CA 1.598 57.861 56.287 -0.041 0.000 0.931 142 K CB -0.106 32.361 32.500 -0.055 0.000 0.714 142 K HN 0.490 nan 8.250 nan 0.000 0.440 143 Q N 0.654 120.413 119.800 -0.067 0.000 2.119 143 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 143 Q C 1.741 177.728 176.000 -0.022 0.000 0.972 143 Q CA 1.921 57.687 55.803 -0.062 0.000 0.847 143 Q CB -0.351 28.322 28.738 -0.108 0.000 0.903 143 Q HN 0.140 nan 8.270 nan 0.000 0.433 144 T N 0.270 114.823 114.554 -0.001 0.000 2.788 144 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 144 T C 1.484 176.187 174.700 0.004 0.000 1.044 144 T CA 1.421 63.530 62.100 0.015 0.000 1.139 144 T CB -0.208 68.680 68.868 0.033 0.000 0.867 144 T HN 0.338 nan 8.240 nan 0.000 0.454 145 Q N 1.434 121.231 119.800 -0.004 0.000 2.119 145 Q HA -0.009 4.331 4.340 -0.001 0.000 0.201 145 Q C 2.218 178.210 176.000 -0.012 0.000 0.972 145 Q CA 1.503 57.302 55.803 -0.007 0.000 0.847 145 Q CB -0.256 28.476 28.738 -0.010 0.000 0.903 145 Q HN 0.510 nan 8.270 nan 0.000 0.433 146 R N -0.864 119.625 120.500 -0.017 0.000 2.073 146 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 146 R C 1.936 178.226 176.300 -0.017 0.000 1.134 146 R CA 1.653 57.741 56.100 -0.019 0.000 0.952 146 R CB -0.396 29.889 30.300 -0.025 0.000 0.850 146 R HN 0.228 nan 8.270 nan 0.000 0.433 147 V N 0.542 120.448 119.914 -0.013 0.000 2.343 147 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 147 V C 2.452 178.537 176.094 -0.015 0.000 1.051 147 V CA 2.059 64.352 62.300 -0.012 0.000 1.036 147 V CB -0.429 31.393 31.823 -0.002 0.000 0.654 147 V HN 0.531 nan 8.190 nan 0.000 0.451 148 S N -0.195 115.500 115.700 -0.008 0.000 2.370 148 S HA -0.261 4.209 4.470 -0.001 0.000 0.226 148 S C 1.771 176.361 174.600 -0.016 0.000 1.033 148 S CA 2.025 60.221 58.200 -0.007 0.000 1.011 148 S CB -0.477 62.723 63.200 -0.001 0.000 0.852 148 S HN 0.655 nan 8.310 nan 0.000 0.457 149 D N 1.025 121.416 120.400 -0.016 0.000 2.123 149 D HA -0.106 4.534 4.640 -0.001 0.000 0.196 149 D C 2.263 178.547 176.300 -0.026 0.000 0.992 149 D CA 1.212 55.200 54.000 -0.019 0.000 0.833 149 D CB -0.557 40.233 40.800 -0.017 0.000 0.954 149 D HN 0.604 nan 8.370 nan 0.000 0.455 150 Q N -0.309 119.473 119.800 -0.030 0.000 2.124 150 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 150 Q C 2.190 178.148 176.000 -0.069 0.000 0.977 150 Q CA 0.528 56.305 55.803 -0.043 0.000 0.850 150 Q CB -0.091 28.622 28.738 -0.042 0.000 0.901 150 Q HN 0.200 nan 8.270 nan 0.000 0.429 151 L N 1.248 122.432 121.223 -0.065 0.000 2.027 151 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 151 L C 1.578 178.410 176.870 -0.063 0.000 1.074 151 L CA 1.749 56.539 54.840 -0.083 0.000 0.745 151 L CB -0.554 41.468 42.059 -0.062 0.000 0.898 151 L HN 0.119 nan 8.230 nan 0.000 0.433 152 N N -0.267 118.410 118.700 -0.039 0.000 2.104 152 N HA -0.219 4.521 4.740 -0.001 0.000 0.190 152 N C 1.833 177.332 175.510 -0.019 0.000 1.024 152 N CA 1.653 54.689 53.050 -0.023 0.000 0.853 152 N CB -0.352 38.123 38.487 -0.019 0.000 1.008 152 N HN 0.559 nan 8.380 nan 0.000 0.424 153 Q N 0.373 120.157 119.800 -0.026 0.000 2.061 153 Q HA -0.036 4.303 4.340 -0.001 0.000 0.204 153 Q C 2.192 178.186 176.000 -0.009 0.000 0.984 153 Q CA 1.078 56.870 55.803 -0.018 0.000 0.846 153 Q CB -0.162 28.564 28.738 -0.018 0.000 0.902 153 Q HN 0.364 nan 8.270 nan 0.000 0.421 154 I N 0.386 120.932 120.570 -0.040 0.000 2.179 154 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 154 I C 2.109 178.273 176.117 0.078 0.000 1.088 154 I CA 1.160 62.443 61.300 -0.029 0.000 1.357 154 I CB -0.178 37.643 38.000 -0.298 0.000 1.051 154 I HN 0.198 nan 8.210 nan 0.000 0.409 155 L N 0.090 121.325 121.223 0.020 0.000 2.056 155 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 155 L C 2.820 179.747 176.870 0.094 0.000 1.078 155 L CA 1.240 56.123 54.840 0.071 0.000 0.749 155 L CB -0.784 41.303 42.059 0.047 0.000 0.901 155 L HN 0.246 nan 8.230 nan 0.000 0.433 156 A N 0.191 123.039 122.820 0.046 0.000 1.883 156 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 156 A C 2.410 179.998 177.584 0.005 0.000 1.186 156 A CA 2.071 54.117 52.037 0.015 0.000 0.624 156 A CB -0.555 18.441 19.000 -0.007 0.000 0.822 156 A HN 0.319 nan 8.150 nan 0.000 0.444 157 K N -1.200 119.201 120.400 0.000 0.000 2.034 157 K HA -0.255 4.064 4.320 -0.001 0.000 0.214 157 K C 1.894 178.426 176.600 -0.112 0.000 1.051 157 K CA 1.979 58.223 56.287 -0.072 0.000 0.931 157 K CB -0.358 32.080 32.500 -0.104 0.000 0.715 157 K HN 0.714 nan 8.250 nan 0.000 0.446 158 H N -1.101 117.988 119.070 0.033 0.000 2.525 158 H HA -0.003 4.553 4.556 -0.000 0.000 0.275 158 H C 1.994 177.338 175.328 0.026 0.000 0.984 158 H CA 1.633 57.706 56.048 0.042 0.000 1.264 158 H CB 0.456 30.261 29.762 0.072 0.000 1.432 158 H HN 0.500 nan 8.280 nan 0.000 0.549 159 T N -3.670 110.956 114.554 0.120 0.000 3.040 159 T HA 0.225 4.575 4.350 -0.001 0.000 0.252 159 T C 1.789 176.475 174.700 -0.023 0.000 1.064 159 T CA 0.819 62.958 62.100 0.065 0.000 1.110 159 T CB 0.421 69.340 68.868 0.085 0.000 0.921 159 T HN 0.395 nan 8.240 nan 0.000 0.480 160 G N 1.513 110.292 108.800 -0.034 0.000 2.175 160 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.244 160 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.244 160 G C 0.041 174.886 174.900 -0.091 0.000 0.982 160 G CA -0.113 44.950 45.100 -0.061 0.000 0.641 160 G HN 0.580 nan 8.290 nan 0.000 0.527 161 K N 1.107 121.436 120.400 -0.119 0.000 2.126 161 K HA 0.350 4.670 4.320 -0.001 0.000 0.257 161 K C 0.017 176.568 176.600 -0.082 0.000 1.007 161 K CA -0.607 55.593 56.287 -0.146 0.000 0.928 161 K CB 0.643 32.999 32.500 -0.239 0.000 1.013 161 K HN 0.180 nan 8.250 nan 0.000 0.473 162 D N 1.602 121.957 120.400 -0.075 0.000 2.414 162 D HA 0.014 4.653 4.640 -0.001 0.000 0.242 162 D C 1.681 177.959 176.300 -0.038 0.000 1.129 162 D CA 0.032 54.003 54.000 -0.049 0.000 0.885 162 D CB 0.789 41.563 40.800 -0.044 0.000 1.198 162 D HN 0.369 nan 8.370 nan 0.000 0.437 163 I N 1.328 121.881 120.570 -0.028 0.000 2.248 163 I HA -0.339 3.831 4.170 -0.001 0.000 0.248 163 I C 1.786 177.890 176.117 -0.021 0.000 1.107 163 I CA 1.452 62.740 61.300 -0.021 0.000 1.373 163 I CB -0.048 37.941 38.000 -0.019 0.000 1.055 163 I HN 0.338 nan 8.210 nan 0.000 0.418 164 E N 0.208 120.394 120.200 -0.024 0.000 2.106 164 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 164 E C 2.085 178.669 176.600 -0.027 0.000 0.984 164 E CA 0.801 57.187 56.400 -0.023 0.000 0.806 164 E CB -0.206 29.481 29.700 -0.021 0.000 0.750 164 E HN 0.277 nan 8.360 nan 0.000 0.458 165 R N 0.686 121.167 120.500 -0.032 0.000 2.075 165 R HA -0.063 4.277 4.340 -0.001 0.000 0.232 165 R C 1.872 178.157 176.300 -0.026 0.000 1.126 165 R CA 1.166 57.244 56.100 -0.037 0.000 0.963 165 R CB -0.707 29.558 30.300 -0.059 0.000 0.858 165 R HN 0.096 nan 8.270 nan 0.000 0.435 166 V N 1.166 121.075 119.914 -0.009 0.000 2.407 166 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 166 V C 2.375 178.453 176.094 -0.026 0.000 1.055 166 V CA 2.203 64.515 62.300 0.020 0.000 1.049 166 V CB -0.572 31.271 31.823 0.033 0.000 0.662 166 V HN 0.503 nan 8.190 nan 0.000 0.455 167 E N 0.285 120.469 120.200 -0.027 0.000 2.072 167 E HA -0.259 4.091 4.350 -0.001 0.000 0.191 167 E C 2.332 178.907 176.600 -0.041 0.000 0.985 167 E CA 1.350 57.732 56.400 -0.030 0.000 0.801 167 E CB -0.025 29.662 29.700 -0.022 0.000 0.750 167 E HN 0.563 nan 8.360 nan 0.000 0.452 168 K N 0.387 120.759 120.400 -0.046 0.000 2.002 168 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 168 K C 1.679 178.218 176.600 -0.101 0.000 1.048 168 K CA 1.896 58.150 56.287 -0.054 0.000 0.930 168 K CB 0.006 32.481 32.500 -0.042 0.000 0.714 168 K HN 0.059 nan 8.250 nan 0.000 0.438 169 D N -0.071 120.222 120.400 -0.178 0.000 2.178 169 D HA -0.123 4.517 4.640 -0.001 0.000 0.201 169 D C 1.717 177.807 176.300 -0.350 0.000 0.980 169 D CA 1.784 55.527 54.000 -0.427 0.000 0.842 169 D CB -0.261 40.122 40.800 -0.695 0.000 0.948 169 D HN 0.475 nan 8.370 nan 0.000 0.472 170 T N -1.891 112.554 114.554 -0.181 0.000 3.129 170 T HA -0.014 4.335 4.350 -0.001 0.000 0.251 170 T C 1.388 176.083 174.700 -0.010 0.000 1.117 170 T CA 0.001 62.058 62.100 -0.073 0.000 1.034 170 T CB -0.095 68.745 68.868 -0.046 0.000 0.968 170 T HN 0.054 nan 8.240 nan 0.000 0.526 171 N N 1.314 119.999 118.700 -0.026 0.000 2.205 171 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 171 N C 0.556 176.072 175.510 0.009 0.000 1.015 171 N CA 0.723 53.769 53.050 -0.006 0.000 0.862 171 N CB 0.178 38.659 38.487 -0.010 0.000 0.986 171 N HN 0.495 nan 8.380 nan 0.000 0.429 172 R N 0.222 120.739 120.500 0.029 0.000 2.867 172 R HA 0.206 4.546 4.340 -0.001 0.000 0.268 172 R C -1.212 175.139 176.300 0.086 0.000 1.014 172 R CA -0.846 55.281 56.100 0.045 0.000 0.946 172 R CB 0.889 31.221 30.300 0.054 0.000 1.208 172 R HN 0.038 nan 8.270 nan 0.000 0.477 173 D N 1.616 122.059 120.400 0.071 0.000 2.662 173 D HA -0.140 4.500 4.640 -0.001 0.000 0.233 173 D C -0.886 175.459 176.300 0.074 0.000 1.129 173 D CA 1.269 55.297 54.000 0.047 0.000 0.851 173 D CB 0.125 40.934 40.800 0.016 0.000 1.152 173 D HN 0.274 nan 8.370 nan 0.000 0.507 174 Y N 3.966 124.155 120.300 -0.185 0.000 2.526 174 Y HA 0.299 4.848 4.550 -0.001 0.000 0.328 174 Y C -1.174 174.590 175.900 -0.227 0.000 0.995 174 Y CA -1.086 56.936 58.100 -0.131 0.000 1.304 174 Y CB -0.016 38.368 38.460 -0.128 0.000 1.096 174 Y HN 0.144 nan 8.280 nan 0.000 0.499 175 F N 5.593 125.369 119.950 -0.290 0.000 2.399 175 F HA 0.497 5.023 4.527 -0.001 0.000 0.342 175 F C -0.581 174.949 175.800 -0.450 0.000 1.106 175 F CA -0.213 57.618 58.000 -0.281 0.000 1.196 175 F CB 0.776 39.678 39.000 -0.163 0.000 1.163 175 F HN 0.248 nan 8.300 nan 0.000 0.547 176 L N 2.145 123.296 121.223 -0.120 0.000 2.409 176 L HA 0.385 4.725 4.340 -0.001 0.000 0.272 176 L C 0.059 176.897 176.870 -0.052 0.000 0.980 176 L CA -0.749 53.993 54.840 -0.164 0.000 0.826 176 L CB 2.139 44.084 42.059 -0.190 0.000 1.268 176 L HN 0.710 nan 8.230 nan 0.000 0.407 177 T N -0.226 114.299 114.554 -0.048 0.000 2.855 177 T HA 0.178 4.527 4.350 -0.001 0.000 0.314 177 T C -1.849 172.831 174.700 -0.033 0.000 1.077 177 T CA -1.081 61.000 62.100 -0.032 0.000 1.095 177 T CB 0.720 69.567 68.868 -0.034 0.000 0.987 177 T HN 0.347 nan 8.240 nan 0.000 0.546 178 P HA -0.156 nan 4.420 nan 0.000 0.217 178 P C 1.427 178.708 177.300 -0.032 0.000 1.162 178 P CA 1.397 64.470 63.100 -0.045 0.000 0.901 178 P CB 0.003 31.663 31.700 -0.067 0.000 0.793 179 E N -0.337 119.847 120.200 -0.028 0.000 2.070 179 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 179 E C 1.977 178.585 176.600 0.013 0.000 1.004 179 E CA 1.378 57.772 56.400 -0.010 0.000 0.805 179 E CB -0.797 28.897 29.700 -0.010 0.000 0.744 179 E HN 0.426 nan 8.360 nan 0.000 0.451 180 E N -0.213 119.994 120.200 0.012 0.000 2.153 180 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 180 E C 1.880 178.531 176.600 0.085 0.000 0.988 180 E CA 0.914 57.341 56.400 0.045 0.000 0.811 180 E CB -0.084 29.619 29.700 0.006 0.000 0.746 180 E HN 0.301 nan 8.360 nan 0.000 0.466 181 A N 0.440 123.284 122.820 0.040 0.000 1.975 181 A HA -0.049 4.271 4.320 -0.001 0.000 0.215 181 A C 2.388 180.016 177.584 0.074 0.000 1.170 181 A CA 0.487 52.557 52.037 0.055 0.000 0.656 181 A CB -0.243 18.753 19.000 -0.007 0.000 0.821 181 A HN 0.087 nan 8.150 nan 0.000 0.449 182 V N 0.523 120.456 119.914 0.033 0.000 2.261 182 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 182 V C 2.633 178.757 176.094 0.051 0.000 1.047 182 V CA 2.530 64.843 62.300 0.022 0.000 1.015 182 V CB -0.745 31.078 31.823 0.001 0.000 0.642 182 V HN 0.814 nan 8.190 nan 0.000 0.446 183 E N -0.274 119.965 120.200 0.064 0.000 2.118 183 E HA -0.292 4.057 4.350 -0.001 0.000 0.195 183 E C 2.043 178.699 176.600 0.093 0.000 0.992 183 E CA 1.840 58.280 56.400 0.067 0.000 0.804 183 E CB -0.539 29.202 29.700 0.068 0.000 0.741 183 E HN 0.694 nan 8.360 nan 0.000 0.458 184 Y N -0.669 119.648 120.300 0.029 0.000 2.373 184 Y HA 0.076 4.625 4.550 -0.000 0.000 0.293 184 Y C 1.571 177.488 175.900 0.028 0.000 1.129 184 Y CA 1.750 59.878 58.100 0.045 0.000 1.226 184 Y CB 0.366 38.877 38.460 0.084 0.000 1.000 184 Y HN 0.234 nan 8.280 nan 0.000 0.549 185 G N -0.843 108.050 108.800 0.155 0.000 2.184 185 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.206 185 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.206 185 G C 0.905 175.883 174.900 0.129 0.000 0.995 185 G CA 0.301 45.457 45.100 0.093 0.000 0.651 185 G HN 0.373 nan 8.290 nan 0.000 0.511 186 L N 0.481 121.811 121.223 0.178 0.000 2.141 186 L HA 0.276 4.615 4.340 -0.001 0.000 0.209 186 L C 1.780 178.660 176.870 0.017 0.000 1.094 186 L CA 1.695 56.594 54.840 0.098 0.000 0.763 186 L CB -0.299 41.796 42.059 0.060 0.000 0.908 186 L HN 0.659 nan 8.230 nan 0.000 0.437 187 I N -6.091 114.476 120.570 -0.006 0.000 3.239 187 I HA 0.351 4.520 4.170 -0.001 0.000 0.314 187 I C -0.270 175.796 176.117 -0.085 0.000 1.126 187 I CA -0.820 60.431 61.300 -0.081 0.000 0.973 187 I CB 1.832 39.765 38.000 -0.112 0.000 1.252 187 I HN -0.234 nan 8.210 nan 0.000 0.463 188 D N 0.839 121.139 120.400 -0.166 0.000 2.379 188 D HA 0.113 4.752 4.640 -0.001 0.000 0.218 188 D C 0.362 176.615 176.300 -0.077 0.000 1.006 188 D CA 1.004 54.933 54.000 -0.119 0.000 0.893 188 D CB 0.883 41.590 40.800 -0.156 0.000 1.019 188 D HN 0.700 nan 8.370 nan 0.000 0.503 189 S N -0.335 115.299 115.700 -0.111 0.000 2.595 189 S HA 0.504 4.974 4.470 -0.001 0.000 0.270 189 S C -1.211 173.289 174.600 -0.167 0.000 1.145 189 S CA -0.934 57.234 58.200 -0.053 0.000 0.825 189 S CB 1.241 64.480 63.200 0.066 0.000 1.107 189 S HN -0.006 nan 8.310 nan 0.000 0.461 190 I N 1.617 122.105 120.570 -0.136 0.000 2.392 190 I HA 0.504 4.673 4.170 -0.001 0.000 0.295 190 I C -1.114 174.944 176.117 -0.098 0.000 0.985 190 I CA -0.697 60.499 61.300 -0.173 0.000 1.221 190 I CB 1.034 38.988 38.000 -0.076 0.000 1.366 190 I HN 0.481 nan 8.210 nan 0.000 0.467 191 F N 5.077 125.015 119.950 -0.020 0.000 2.427 191 F HA 0.386 4.913 4.527 -0.001 0.000 0.346 191 F C 1.092 176.867 175.800 -0.042 0.000 1.120 191 F CA -1.011 56.957 58.000 -0.053 0.000 1.033 191 F CB 1.281 40.220 39.000 -0.103 0.000 1.126 191 F HN 0.468 nan 8.300 nan 0.000 0.462 192 K N 1.191 121.687 120.400 0.160 0.000 2.020 192 K HA 0.011 4.330 4.320 -0.001 0.000 0.206 192 K C 0.332 176.977 176.600 0.075 0.000 1.038 192 K CA 0.977 57.315 56.287 0.084 0.000 0.947 192 K CB 0.218 32.748 32.500 0.050 0.000 0.744 192 K HN 0.563 nan 8.250 nan 0.000 0.442 193 E N 1.070 121.295 120.200 0.042 0.000 2.244 193 E HA 0.104 4.454 4.350 -0.001 0.000 0.266 193 E C -1.122 175.424 176.600 -0.089 0.000 0.914 193 E CA -0.703 55.694 56.400 -0.005 0.000 0.794 193 E CB 1.744 31.438 29.700 -0.010 0.000 1.210 193 E HN 0.129 nan 8.360 nan 0.000 0.414 194 R N 3.371 123.797 120.500 -0.123 0.000 2.485 194 R HA 0.023 4.363 4.340 -0.001 0.000 0.304 194 R C -1.912 174.227 176.300 -0.268 0.000 0.934 194 R CA -0.652 55.300 56.100 -0.247 0.000 1.102 194 R CB 0.023 30.234 30.300 -0.148 0.000 0.906 194 R HN 0.227 nan 8.270 nan 0.000 0.407 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.918 63.100 -0.303 0.000 0.800 195 P CB 0.000 31.451 31.700 -0.415 0.000 0.726