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 3aj2_1_D DATA FIRST_RESID 5 DATA SEQUENCE EKKPDFTLFL QTLSWEIDDQ VGIEVRNELL REVGRGMGTR IMPPPCQTVD DATA SEQUENCE KLQIELNALL ALIGWGTVTL ELLSEDQSLR IVHENLPQVG SAGEPSGTWL DATA SEQUENCE APVLEGLYGR WVTSQAGAFG DYVVTRDVDA EDLNAVPRQT IIMYMRVRSS DATA SEQUENCE ATHHHHHH 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.597 176.600 -0.004 0.000 1.382 5 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 5 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 6 K N 1.023 121.418 120.400 -0.009 0.000 2.462 6 K HA 0.250 4.570 4.320 0.000 0.000 0.257 6 K C 0.273 176.870 176.600 -0.005 0.000 1.062 6 K CA -0.050 56.234 56.287 -0.004 0.000 0.923 6 K CB 0.190 32.685 32.500 -0.008 0.000 1.210 6 K HN 0.566 nan 8.250 nan 0.000 0.502 7 K N 1.423 121.824 120.400 0.001 0.000 2.090 7 K HA 0.358 4.678 4.320 0.000 0.000 0.249 7 K C -2.067 174.496 176.600 -0.062 0.000 0.995 7 K CA -1.576 54.711 56.287 -0.001 0.000 0.914 7 K CB -0.460 32.071 32.500 0.051 0.000 1.057 7 K HN 0.320 nan 8.250 nan 0.000 0.462 8 P HA 0.004 nan 4.420 nan 0.000 0.271 8 P C -1.119 175.930 177.300 -0.419 0.000 1.233 8 P CA -0.110 62.813 63.100 -0.296 0.000 0.789 8 P CB 0.408 31.855 31.700 -0.423 0.000 0.951 9 D N -0.479 119.669 120.400 -0.420 0.000 2.233 9 D HA 0.271 4.911 4.640 0.000 0.000 0.240 9 D C -0.361 175.697 176.300 -0.403 0.000 1.074 9 D CA -0.439 53.380 54.000 -0.302 0.000 0.838 9 D CB 0.252 40.976 40.800 -0.126 0.000 1.124 9 D HN 0.104 nan 8.370 nan 0.000 0.475 10 F N 1.413 121.422 119.950 0.097 0.000 2.695 10 F HA 0.123 4.650 4.527 -0.000 0.000 0.303 10 F C 2.263 178.160 175.800 0.162 0.000 1.091 10 F CA -0.136 57.965 58.000 0.167 0.000 1.300 10 F CB 0.096 39.226 39.000 0.217 0.000 1.071 10 F HN 0.343 nan 8.300 nan 0.000 0.578 11 T N 1.012 115.681 114.554 0.192 0.000 2.652 11 T HA -0.235 4.115 4.350 0.000 0.000 0.267 11 T C 2.106 176.852 174.700 0.078 0.000 1.039 11 T CA 1.519 63.686 62.100 0.111 0.000 1.153 11 T CB -0.487 68.411 68.868 0.049 0.000 0.863 11 T HN 0.143 nan 8.240 nan 0.000 0.428 12 L N 0.781 122.045 121.223 0.069 0.000 2.013 12 L HA -0.056 4.284 4.340 0.000 0.000 0.212 12 L C 2.069 178.983 176.870 0.074 0.000 1.073 12 L CA 1.737 56.602 54.840 0.040 0.000 0.753 12 L CB -1.060 41.017 42.059 0.031 0.000 0.890 12 L HN 0.296 nan 8.230 nan 0.000 0.432 13 F N -0.437 119.535 119.950 0.037 0.000 2.095 13 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 13 F C 2.090 177.905 175.800 0.025 0.000 1.104 13 F CA 1.829 59.867 58.000 0.062 0.000 1.232 13 F CB -0.457 38.648 39.000 0.175 0.000 0.987 13 F HN 0.064 nan 8.300 nan 0.000 0.475 14 L N -0.138 120.997 121.223 -0.147 0.000 2.141 14 L HA -0.190 4.150 4.340 0.000 0.000 0.209 14 L C 2.519 179.175 176.870 -0.357 0.000 1.094 14 L CA 1.081 55.730 54.840 -0.318 0.000 0.763 14 L CB -0.812 41.204 42.059 -0.071 0.000 0.908 14 L HN 0.253 nan 8.230 nan 0.000 0.437 15 Q N -0.235 119.440 119.800 -0.208 0.000 2.030 15 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 15 Q C 2.333 178.210 176.000 -0.204 0.000 0.986 15 Q CA 2.509 58.202 55.803 -0.184 0.000 0.843 15 Q CB -0.278 28.387 28.738 -0.122 0.000 0.904 15 Q HN 0.642 nan 8.270 nan 0.000 0.420 16 T N -0.375 114.050 114.554 -0.215 0.000 2.857 16 T HA -0.114 4.236 4.350 0.000 0.000 0.266 16 T C 1.820 176.383 174.700 -0.228 0.000 1.048 16 T CA 0.880 62.869 62.100 -0.186 0.000 1.139 16 T CB -0.345 68.437 68.868 -0.144 0.000 0.874 16 T HN 0.129 nan 8.240 nan 0.000 0.455 17 L N 2.643 123.590 121.223 -0.461 0.000 2.046 17 L HA -0.055 4.285 4.340 0.000 0.000 0.208 17 L C 2.751 179.349 176.870 -0.452 0.000 1.077 17 L CA 2.252 56.789 54.840 -0.505 0.000 0.747 17 L CB -0.962 40.597 42.059 -0.833 0.000 0.896 17 L HN 0.515 nan 8.230 nan 0.000 0.432 18 S N -1.597 113.645 115.700 -0.764 0.000 2.399 18 S HA -0.259 4.211 4.470 0.000 0.000 0.231 18 S C 2.017 176.328 174.600 -0.482 0.000 1.022 18 S CA 0.954 58.420 58.200 -1.223 0.000 0.983 18 S CB -1.301 60.507 63.200 -2.321 0.000 0.803 18 S HN 0.649 nan 8.310 nan 0.000 0.480 19 W N 2.070 123.110 121.300 -0.434 0.000 2.354 19 W HA -0.112 4.548 4.660 -0.000 0.000 0.315 19 W C 2.474 178.905 176.519 -0.146 0.000 1.206 19 W CA 2.061 59.265 57.345 -0.234 0.000 1.290 19 W CB -0.551 28.796 29.460 -0.188 0.000 1.152 19 W HN 0.427 nan 8.180 nan 0.000 0.489 20 E N 0.504 120.769 120.200 0.109 0.000 2.049 20 E HA -0.234 4.116 4.350 0.000 0.000 0.198 20 E C 1.994 178.610 176.600 0.026 0.000 1.007 20 E CA 2.247 58.683 56.400 0.059 0.000 0.809 20 E CB -0.940 28.779 29.700 0.031 0.000 0.749 20 E HN 0.315 nan 8.360 nan 0.000 0.450 21 I N 0.706 121.292 120.570 0.026 0.000 2.127 21 I HA -0.287 3.883 4.170 0.000 0.000 0.241 21 I C 1.843 178.007 176.117 0.078 0.000 1.075 21 I CA 1.636 62.992 61.300 0.095 0.000 1.334 21 I CB -0.413 37.728 38.000 0.235 0.000 1.040 21 I HN 0.102 nan 8.210 nan 0.000 0.405 22 D N 0.629 121.064 120.400 0.058 0.000 2.190 22 D HA -0.226 4.414 4.640 0.000 0.000 0.200 22 D C 1.850 178.108 176.300 -0.071 0.000 0.992 22 D CA 1.172 55.169 54.000 -0.005 0.000 0.854 22 D CB -0.381 40.357 40.800 -0.104 0.000 0.936 22 D HN 0.314 nan 8.370 nan 0.000 0.462 23 D N -0.087 120.263 120.400 -0.083 0.000 2.144 23 D HA -0.092 4.548 4.640 0.000 0.000 0.200 23 D C 1.528 177.815 176.300 -0.021 0.000 0.978 23 D CA 0.799 54.761 54.000 -0.063 0.000 0.833 23 D CB 0.241 41.030 40.800 -0.018 0.000 0.961 23 D HN 0.330 nan 8.370 nan 0.000 0.470 24 Q N -0.747 119.054 119.800 0.001 0.000 2.384 24 Q HA 0.148 4.488 4.340 0.000 0.000 0.207 24 Q C -0.278 175.728 176.000 0.010 0.000 0.904 24 Q CA 0.112 55.922 55.803 0.011 0.000 0.933 24 Q CB 2.226 30.978 28.738 0.024 0.000 1.077 24 Q HN -0.001 nan 8.270 nan 0.000 0.522 25 V N 0.009 119.929 119.914 0.010 0.000 2.851 25 V HA 0.422 4.542 4.120 0.000 0.000 0.307 25 V C 0.043 176.139 176.094 0.004 0.000 1.129 25 V CA -0.942 61.365 62.300 0.012 0.000 0.932 25 V CB 1.808 33.649 31.823 0.029 0.000 1.024 25 V HN 0.258 nan 8.190 nan 0.000 0.426 26 G N 2.491 111.288 108.800 -0.006 0.000 2.636 26 G HA2 0.350 4.310 3.960 0.000 0.000 0.246 26 G HA3 0.350 4.310 3.960 0.000 0.000 0.246 26 G C 1.079 175.970 174.900 -0.016 0.000 1.216 26 G CA -0.277 44.815 45.100 -0.014 0.000 0.854 26 G HN 0.729 nan 8.290 nan 0.000 0.572 27 I N -0.276 120.280 120.570 -0.023 0.000 2.113 27 I HA -0.250 3.920 4.170 0.000 0.000 0.242 27 I C 2.745 178.833 176.117 -0.049 0.000 1.064 27 I CA 1.819 63.100 61.300 -0.031 0.000 1.320 27 I CB -0.161 37.820 38.000 -0.033 0.000 1.028 27 I HN 0.565 nan 8.210 nan 0.000 0.406 28 E N 0.804 120.978 120.200 -0.043 0.000 2.013 28 E HA -0.206 4.144 4.350 0.000 0.000 0.202 28 E C 2.118 178.685 176.600 -0.055 0.000 1.018 28 E CA 1.878 58.249 56.400 -0.048 0.000 0.834 28 E CB -0.511 29.167 29.700 -0.037 0.000 0.770 28 E HN 0.256 nan 8.360 nan 0.000 0.459 29 V N 1.238 121.127 119.914 -0.042 0.000 2.324 29 V HA -0.303 3.817 4.120 0.000 0.000 0.250 29 V C 2.644 178.706 176.094 -0.053 0.000 1.060 29 V CA 2.349 64.626 62.300 -0.039 0.000 1.042 29 V CB -0.691 31.119 31.823 -0.022 0.000 0.650 29 V HN 0.325 nan 8.190 nan 0.000 0.450 30 R N 0.364 120.833 120.500 -0.052 0.000 2.073 30 R HA -0.206 4.134 4.340 0.000 0.000 0.234 30 R C 2.191 178.380 176.300 -0.186 0.000 1.134 30 R CA 2.148 58.197 56.100 -0.085 0.000 0.952 30 R CB -0.404 29.874 30.300 -0.036 0.000 0.850 30 R HN 0.527 nan 8.270 nan 0.000 0.433 31 N N 0.962 119.555 118.700 -0.178 0.000 2.069 31 N HA -0.199 4.541 4.740 0.000 0.000 0.191 31 N C 1.635 177.050 175.510 -0.158 0.000 1.031 31 N CA 1.499 54.430 53.050 -0.199 0.000 0.852 31 N CB -0.453 37.947 38.487 -0.146 0.000 1.018 31 N HN 0.283 nan 8.380 nan 0.000 0.423 32 E N 0.777 120.910 120.200 -0.113 0.000 2.110 32 E HA -0.094 4.256 4.350 0.000 0.000 0.193 32 E C 1.825 178.368 176.600 -0.095 0.000 0.988 32 E CA 0.377 56.722 56.400 -0.092 0.000 0.804 32 E CB -0.463 29.195 29.700 -0.071 0.000 0.745 32 E HN 0.249 nan 8.360 nan 0.000 0.458 33 L N -0.192 120.973 121.223 -0.098 0.000 2.017 33 L HA -0.128 4.212 4.340 0.000 0.000 0.208 33 L C 1.956 178.756 176.870 -0.117 0.000 1.073 33 L CA 1.521 56.309 54.840 -0.086 0.000 0.745 33 L CB -0.746 41.274 42.059 -0.065 0.000 0.894 33 L HN 0.200 nan 8.230 nan 0.000 0.432 34 L N -0.392 120.719 121.223 -0.186 0.000 2.201 34 L HA -0.115 4.225 4.340 0.000 0.000 0.212 34 L C 2.720 179.493 176.870 -0.163 0.000 1.105 34 L CA 1.500 56.207 54.840 -0.221 0.000 0.775 34 L CB -1.031 40.793 42.059 -0.393 0.000 0.913 34 L HN 0.322 nan 8.230 nan 0.000 0.440 35 R N -0.769 119.646 120.500 -0.142 0.000 2.090 35 R HA -0.116 4.224 4.340 0.000 0.000 0.228 35 R C 2.088 178.321 176.300 -0.111 0.000 1.110 35 R CA 0.922 56.950 56.100 -0.120 0.000 0.973 35 R CB -0.122 30.120 30.300 -0.097 0.000 0.869 35 R HN 0.370 nan 8.270 nan 0.000 0.440 36 E N 0.168 120.310 120.200 -0.095 0.000 2.085 36 E HA -0.177 4.173 4.350 0.000 0.000 0.194 36 E C 1.973 178.518 176.600 -0.091 0.000 0.994 36 E CA 1.473 57.824 56.400 -0.082 0.000 0.801 36 E CB 0.013 29.674 29.700 -0.065 0.000 0.743 36 E HN 0.052 nan 8.360 nan 0.000 0.453 37 V N 0.516 120.374 119.914 -0.094 0.000 2.233 37 V HA -0.278 3.842 4.120 0.000 0.000 0.247 37 V C 2.317 178.324 176.094 -0.145 0.000 1.050 37 V CA 2.135 64.376 62.300 -0.097 0.000 1.010 37 V CB -1.177 30.602 31.823 -0.072 0.000 0.637 37 V HN 0.481 nan 8.190 nan 0.000 0.444 38 G N -0.809 107.889 108.800 -0.170 0.000 2.446 38 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 38 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 38 G C 1.727 176.458 174.900 -0.282 0.000 1.168 38 G CA 0.962 45.908 45.100 -0.257 0.000 0.771 38 G HN 0.391 nan 8.290 nan 0.000 0.551 39 R N 0.280 120.662 120.500 -0.197 0.000 2.105 39 R HA -0.089 4.251 4.340 0.000 0.000 0.239 39 R C 2.735 178.948 176.300 -0.146 0.000 1.135 39 R CA 1.542 57.545 56.100 -0.161 0.000 0.967 39 R CB -0.571 29.667 30.300 -0.103 0.000 0.861 39 R HN 0.378 nan 8.270 nan 0.000 0.442 40 G N 0.109 108.829 108.800 -0.134 0.000 2.408 40 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 40 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 40 G C 1.415 176.238 174.900 -0.128 0.000 1.156 40 G CA 0.289 45.325 45.100 -0.106 0.000 0.793 40 G HN 0.205 nan 8.290 nan 0.000 0.535 41 M N 0.873 120.358 119.600 -0.192 0.000 2.144 41 M HA -0.052 4.428 4.480 0.000 0.000 0.260 41 M C 2.512 178.689 176.300 -0.205 0.000 1.067 41 M CA 1.487 56.644 55.300 -0.237 0.000 1.095 41 M CB -0.187 32.182 32.600 -0.384 0.000 1.365 41 M HN 0.280 nan 8.290 nan 0.000 0.406 42 G N -1.280 107.369 108.800 -0.251 0.000 2.956 42 G HA2 -0.060 3.900 3.960 0.000 0.000 0.207 42 G HA3 -0.060 3.900 3.960 0.000 0.000 0.207 42 G C 1.223 176.123 174.900 -0.001 0.000 1.162 42 G CA 0.940 45.946 45.100 -0.157 0.000 0.796 42 G HN 0.562 nan 8.290 nan 0.000 0.527 43 T N -3.305 111.230 114.554 -0.032 0.000 3.040 43 T HA 0.213 4.563 4.350 0.000 0.000 0.250 43 T C 2.057 176.759 174.700 0.004 0.000 1.058 43 T CA -0.264 61.834 62.100 -0.003 0.000 0.988 43 T CB 0.244 69.102 68.868 -0.018 0.000 0.993 43 T HN 0.123 nan 8.240 nan 0.000 0.519 44 R N 1.398 121.894 120.500 -0.006 0.000 2.167 44 R HA 0.423 4.763 4.340 0.000 0.000 0.201 44 R C 1.022 177.335 176.300 0.022 0.000 1.024 44 R CA 0.408 56.504 56.100 -0.007 0.000 1.053 44 R CB 0.124 30.401 30.300 -0.038 0.000 0.987 44 R HN 0.596 nan 8.270 nan 0.000 0.493 45 I N -0.541 120.072 120.570 0.071 0.000 2.499 45 I HA 0.524 4.694 4.170 0.000 0.000 0.288 45 I C -0.521 175.731 176.117 0.226 0.000 1.048 45 I CA -0.975 60.395 61.300 0.117 0.000 1.062 45 I CB 2.102 40.169 38.000 0.111 0.000 1.238 45 I HN -0.211 nan 8.210 nan 0.000 0.426 46 M N 5.340 124.984 119.600 0.074 0.000 2.575 46 M HA 0.723 5.203 4.480 0.000 0.000 0.284 46 M C -3.017 173.184 176.300 -0.166 0.000 1.253 46 M CA -1.583 53.713 55.300 -0.006 0.000 0.861 46 M CB 1.864 34.508 32.600 0.074 0.000 1.733 46 M HN 0.300 nan 8.290 nan 0.000 0.462 47 P HA 0.465 nan 4.420 nan 0.000 0.274 47 P C -2.689 174.542 177.300 -0.115 0.000 1.256 47 P CA -0.570 62.386 63.100 -0.239 0.000 0.795 47 P CB -0.433 31.092 31.700 -0.291 0.000 1.038 48 P HA 0.309 nan 4.420 nan 0.000 0.282 48 P C -2.505 174.769 177.300 -0.044 0.000 1.287 48 P CA -1.957 61.110 63.100 -0.055 0.000 0.792 48 P CB -1.020 30.650 31.700 -0.050 0.000 1.163 49 P HA 0.155 nan 4.420 nan 0.000 0.280 49 P C -0.460 176.826 177.300 -0.024 0.000 1.300 49 P CA -0.018 63.069 63.100 -0.021 0.000 0.785 49 P CB -0.105 31.584 31.700 -0.018 0.000 0.874 50 C N 3.413 122.702 119.300 -0.019 0.000 2.405 50 C HA 0.205 4.665 4.460 0.000 0.000 0.365 50 C C 2.239 177.218 174.990 -0.018 0.000 1.233 50 C CA -0.207 58.801 59.018 -0.017 0.000 2.230 50 C CB 0.562 28.297 27.740 -0.007 0.000 2.443 50 C HN 0.603 nan 8.230 nan 0.000 0.556 51 Q N 0.196 119.984 119.800 -0.019 0.000 2.269 51 Q HA 0.036 4.376 4.340 0.000 0.000 0.201 51 Q C 0.669 176.657 176.000 -0.020 0.000 0.946 51 Q CA 0.941 56.729 55.803 -0.025 0.000 0.877 51 Q CB 0.238 28.963 28.738 -0.021 0.000 0.963 51 Q HN 0.962 nan 8.270 nan 0.000 0.472 52 T N -4.474 110.080 114.554 0.000 0.000 2.900 52 T HA 0.288 4.638 4.350 0.000 0.000 0.303 52 T C 0.876 175.609 174.700 0.054 0.000 1.142 52 T CA -0.795 61.316 62.100 0.019 0.000 1.007 52 T CB 1.567 70.442 68.868 0.012 0.000 1.156 52 T HN -0.210 nan 8.240 nan 0.000 0.490 53 V N 1.188 121.158 119.914 0.094 0.000 2.370 53 V HA -0.204 3.917 4.120 0.000 0.000 0.252 53 V C 2.423 178.546 176.094 0.049 0.000 1.068 53 V CA 2.638 65.004 62.300 0.111 0.000 1.061 53 V CB -0.911 30.983 31.823 0.119 0.000 0.656 53 V HN 1.101 nan 8.190 nan 0.000 0.455 54 D N -0.401 120.018 120.400 0.032 0.000 2.117 54 D HA -0.166 4.474 4.640 0.000 0.000 0.198 54 D C 2.244 178.545 176.300 0.003 0.000 0.982 54 D CA 1.307 55.314 54.000 0.012 0.000 0.828 54 D CB -0.070 40.735 40.800 0.008 0.000 0.967 54 D HN 0.377 nan 8.370 nan 0.000 0.464 55 K N -0.461 119.941 120.400 0.003 0.000 2.097 55 K HA -0.098 4.222 4.320 0.000 0.000 0.205 55 K C 1.986 178.575 176.600 -0.018 0.000 1.050 55 K CA 0.625 56.907 56.287 -0.010 0.000 0.938 55 K CB -0.180 32.314 32.500 -0.010 0.000 0.718 55 K HN 0.135 nan 8.250 nan 0.000 0.442 56 L N 1.805 123.028 121.223 0.000 0.000 2.042 56 L HA -0.233 4.107 4.340 0.000 0.000 0.210 56 L C 2.430 179.282 176.870 -0.030 0.000 1.076 56 L CA 1.747 56.581 54.840 -0.008 0.000 0.749 56 L CB -0.538 41.549 42.059 0.047 0.000 0.893 56 L HN 0.215 nan 8.230 nan 0.000 0.432 57 Q N -0.470 119.323 119.800 -0.011 0.000 2.061 57 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 57 Q C 2.304 178.287 176.000 -0.029 0.000 0.984 57 Q CA 2.589 58.384 55.803 -0.012 0.000 0.846 57 Q CB -0.281 28.452 28.738 -0.009 0.000 0.902 57 Q HN 0.654 nan 8.270 nan 0.000 0.421 58 I N 0.864 121.414 120.570 -0.033 0.000 2.208 58 I HA -0.275 3.895 4.170 0.000 0.000 0.245 58 I C 2.262 178.339 176.117 -0.067 0.000 1.097 58 I CA 1.157 62.434 61.300 -0.039 0.000 1.363 58 I CB -0.229 37.752 38.000 -0.032 0.000 1.051 58 I HN 0.255 nan 8.210 nan 0.000 0.413 59 E N 0.240 120.383 120.200 -0.094 0.000 2.150 59 E HA -0.168 4.182 4.350 0.000 0.000 0.193 59 E C 2.184 178.635 176.600 -0.249 0.000 0.985 59 E CA 1.057 57.367 56.400 -0.151 0.000 0.814 59 E CB -0.166 29.438 29.700 -0.160 0.000 0.752 59 E HN 0.329 nan 8.360 nan 0.000 0.466 60 L N 1.761 122.833 121.223 -0.252 0.000 2.072 60 L HA -0.094 4.246 4.340 0.000 0.000 0.205 60 L C 1.926 178.692 176.870 -0.174 0.000 1.079 60 L CA 1.246 55.858 54.840 -0.381 0.000 0.752 60 L CB -1.000 40.971 42.059 -0.146 0.000 0.906 60 L HN 0.075 nan 8.230 nan 0.000 0.436 61 N N -0.153 118.513 118.700 -0.057 0.000 2.166 61 N HA -0.152 4.588 4.740 0.000 0.000 0.186 61 N C 1.825 177.325 175.510 -0.017 0.000 1.019 61 N CA 1.465 54.514 53.050 -0.003 0.000 0.856 61 N CB -0.065 38.421 38.487 -0.002 0.000 0.993 61 N HN 0.349 nan 8.380 nan 0.000 0.426 62 A N 1.112 123.897 122.820 -0.059 0.000 1.902 62 A HA -0.108 4.212 4.320 0.000 0.000 0.217 62 A C 2.155 179.710 177.584 -0.047 0.000 1.181 62 A CA 1.019 53.026 52.037 -0.049 0.000 0.623 62 A CB -0.500 18.461 19.000 -0.066 0.000 0.818 62 A HN 0.110 nan 8.150 nan 0.000 0.443 63 L N -0.907 120.248 121.223 -0.113 0.000 2.056 63 L HA -0.079 4.261 4.340 0.000 0.000 0.207 63 L C 2.316 179.229 176.870 0.073 0.000 1.078 63 L CA 1.209 56.001 54.840 -0.080 0.000 0.749 63 L CB -1.205 40.669 42.059 -0.308 0.000 0.901 63 L HN 0.244 nan 8.230 nan 0.000 0.433 64 L N -0.389 120.912 121.223 0.130 0.000 2.127 64 L HA -0.144 4.196 4.340 0.000 0.000 0.211 64 L C 2.560 179.535 176.870 0.174 0.000 1.089 64 L CA 1.906 56.887 54.840 0.235 0.000 0.757 64 L CB -1.578 40.639 42.059 0.264 0.000 0.899 64 L HN 0.271 nan 8.230 nan 0.000 0.434 65 A N -1.543 121.339 122.820 0.103 0.000 2.014 65 A HA -0.124 4.196 4.320 0.000 0.000 0.218 65 A C 2.218 179.855 177.584 0.088 0.000 1.163 65 A CA 0.920 53.010 52.037 0.089 0.000 0.652 65 A CB -0.529 18.501 19.000 0.051 0.000 0.808 65 A HN 0.336 nan 8.150 nan 0.000 0.449 66 L N -0.137 121.129 121.223 0.073 0.000 2.291 66 L HA 0.065 4.405 4.340 0.000 0.000 0.214 66 L C 1.649 178.565 176.870 0.077 0.000 1.120 66 L CA 1.647 56.521 54.840 0.057 0.000 0.799 66 L CB -0.092 41.987 42.059 0.032 0.000 0.925 66 L HN 0.620 nan 8.230 nan 0.000 0.446 67 I N -6.010 114.627 120.570 0.111 0.000 4.225 67 I HA 0.502 4.672 4.170 0.000 0.000 0.327 67 I C 1.213 177.526 176.117 0.327 0.000 1.422 67 I CA 0.229 61.617 61.300 0.147 0.000 1.150 67 I CB -0.080 37.907 38.000 -0.021 0.000 1.192 67 I HN 0.054 nan 8.210 nan 0.000 0.440 68 G N 1.384 110.351 108.800 0.278 0.000 2.258 68 G HA2 -0.283 3.677 3.960 0.000 0.000 0.274 68 G HA3 -0.283 3.677 3.960 0.000 0.000 0.274 68 G C -0.031 175.114 174.900 0.408 0.000 1.021 68 G CA 0.564 45.834 45.100 0.285 0.000 0.798 68 G HN 0.634 nan 8.290 nan 0.000 0.507 69 W N 0.652 122.033 121.300 0.135 0.000 3.434 69 W HA 0.469 5.129 4.660 0.000 0.000 0.297 69 W C 1.512 178.190 176.519 0.265 0.000 1.295 69 W CA 0.737 58.193 57.345 0.185 0.000 1.731 69 W CB -0.376 29.189 29.460 0.175 0.000 1.070 69 W HN 1.173 nan 8.180 nan 0.000 0.726 70 G N 0.078 109.070 108.800 0.319 0.000 2.384 70 G HA2 0.038 3.998 3.960 0.000 0.000 0.200 70 G HA3 0.038 3.998 3.960 0.000 0.000 0.200 70 G C -0.241 174.671 174.900 0.020 0.000 1.205 70 G CA -0.361 44.820 45.100 0.136 0.000 1.116 70 G HN 0.315 nan 8.290 nan 0.000 0.547 71 T N -3.328 111.134 114.554 -0.153 0.000 2.883 71 T HA 0.852 5.202 4.350 0.000 0.000 0.296 71 T C -0.995 173.578 174.700 -0.212 0.000 1.117 71 T CA 0.010 62.044 62.100 -0.111 0.000 1.006 71 T CB 1.967 70.806 68.868 -0.048 0.000 1.191 71 T HN 2.166 nan 8.240 nan 0.000 0.508 72 V N 1.172 121.041 119.914 -0.074 0.000 2.971 72 V HA 0.855 4.975 4.120 0.000 0.000 0.309 72 V C -0.860 175.213 176.094 -0.035 0.000 1.130 72 V CA -0.142 62.129 62.300 -0.048 0.000 0.964 72 V CB 2.449 34.346 31.823 0.124 0.000 1.029 72 V HN 1.525 nan 8.190 nan 0.000 0.427 73 T N 3.804 118.320 114.554 -0.063 0.000 2.887 73 T HA 0.811 5.161 4.350 0.000 0.000 0.288 73 T C -1.378 173.265 174.700 -0.095 0.000 1.021 73 T CA -0.729 61.335 62.100 -0.060 0.000 1.000 73 T CB 1.694 70.530 68.868 -0.052 0.000 1.034 73 T HN 0.455 nan 8.240 nan 0.000 0.467 74 L N 1.697 122.873 121.223 -0.078 0.000 2.362 74 L HA 0.633 4.973 4.340 0.000 0.000 0.275 74 L C -0.129 176.700 176.870 -0.069 0.000 0.998 74 L CA -0.569 54.212 54.840 -0.099 0.000 0.820 74 L CB 1.532 43.545 42.059 -0.077 0.000 1.270 74 L HN 0.938 nan 8.230 nan 0.000 0.415 75 E N 3.056 123.209 120.200 -0.079 0.000 2.241 75 E HA 0.352 4.702 4.350 0.000 0.000 0.263 75 E C -1.601 174.993 176.600 -0.010 0.000 0.882 75 E CA -0.865 55.514 56.400 -0.035 0.000 0.769 75 E CB 2.088 31.767 29.700 -0.035 0.000 1.185 75 E HN 0.478 nan 8.360 nan 0.000 0.415 76 L N 5.574 126.815 121.223 0.029 0.000 2.278 76 L HA 0.269 4.609 4.340 0.000 0.000 0.287 76 L C -1.376 175.542 176.870 0.080 0.000 1.072 76 L CA -0.345 54.538 54.840 0.072 0.000 0.819 76 L CB 0.562 42.694 42.059 0.123 0.000 1.176 76 L HN 0.505 nan 8.230 nan 0.000 0.435 77 L N 5.390 126.673 121.223 0.099 0.000 2.302 77 L HA 0.263 4.603 4.340 0.000 0.000 0.285 77 L C 1.553 178.481 176.870 0.096 0.000 1.090 77 L CA 0.676 55.575 54.840 0.098 0.000 0.866 77 L CB 0.223 42.357 42.059 0.126 0.000 1.244 77 L HN 0.957 nan 8.230 nan 0.000 0.435 78 S N 2.578 118.325 115.700 0.078 0.000 2.368 78 S HA -0.278 4.192 4.470 0.000 0.000 0.226 78 S C 1.447 176.084 174.600 0.062 0.000 1.044 78 S CA 1.517 59.759 58.200 0.070 0.000 1.062 78 S CB -0.496 62.736 63.200 0.053 0.000 0.931 78 S HN 0.722 nan 8.310 nan 0.000 0.440 79 E N 2.283 122.514 120.200 0.052 0.000 2.197 79 E HA -0.266 4.084 4.350 0.000 0.000 0.205 79 E C 1.193 177.816 176.600 0.038 0.000 1.029 79 E CA 1.687 58.110 56.400 0.039 0.000 0.828 79 E CB -0.620 29.099 29.700 0.032 0.000 0.737 79 E HN 0.915 nan 8.360 nan 0.000 0.464 80 D N -0.294 120.137 120.400 0.051 0.000 2.562 80 D HA -0.086 4.554 4.640 0.000 0.000 0.246 80 D C 0.223 176.571 176.300 0.081 0.000 1.347 80 D CA 0.414 54.442 54.000 0.047 0.000 0.800 80 D CB -0.395 40.418 40.800 0.021 0.000 1.111 80 D HN 0.295 nan 8.370 nan 0.000 0.508 81 Q N 0.830 120.697 119.800 0.111 0.000 2.405 81 Q HA -0.275 4.065 4.340 0.000 0.000 0.265 81 Q C -0.443 175.700 176.000 0.238 0.000 1.096 81 Q CA 1.238 57.147 55.803 0.177 0.000 0.982 81 Q CB -3.104 25.752 28.738 0.197 0.000 1.426 81 Q HN 0.507 nan 8.270 nan 0.000 0.527 82 S N -0.310 115.496 115.700 0.178 0.000 2.608 82 S HA 0.582 5.052 4.470 0.000 0.000 0.261 82 S C 0.049 174.772 174.600 0.204 0.000 1.314 82 S CA -0.654 57.670 58.200 0.207 0.000 0.992 82 S CB 1.616 64.926 63.200 0.183 0.000 0.935 82 S HN 0.442 nan 8.310 nan 0.000 0.564 83 L N 1.074 122.393 121.223 0.161 0.000 2.349 83 L HA 0.532 4.872 4.340 0.000 0.000 0.278 83 L C -0.022 176.804 176.870 -0.074 0.000 0.996 83 L CA -0.560 54.279 54.840 -0.002 0.000 0.825 83 L CB 1.632 43.569 42.059 -0.204 0.000 1.243 83 L HN 0.856 nan 8.230 nan 0.000 0.412 84 R N 5.281 125.684 120.500 -0.162 0.000 2.265 84 R HA 0.576 4.916 4.340 0.000 0.000 0.314 84 R C -1.204 174.881 176.300 -0.358 0.000 1.053 84 R CA -0.248 55.583 56.100 -0.449 0.000 0.931 84 R CB 0.469 30.550 30.300 -0.365 0.000 1.024 84 R HN 0.671 nan 8.270 nan 0.000 0.457 85 I N 5.291 125.611 120.570 -0.416 0.000 2.382 85 I HA 0.244 4.414 4.170 0.000 0.000 0.286 85 I C -0.779 175.161 176.117 -0.295 0.000 1.002 85 I CA -1.016 60.068 61.300 -0.361 0.000 1.135 85 I CB 2.047 39.763 38.000 -0.474 0.000 1.288 85 I HN 0.302 nan 8.210 nan 0.000 0.448 86 V N 5.574 125.365 119.914 -0.205 0.000 2.313 86 V HA 0.244 4.364 4.120 0.000 0.000 0.278 86 V C -0.413 175.658 176.094 -0.038 0.000 1.017 86 V CA -0.615 61.619 62.300 -0.110 0.000 0.823 86 V CB 0.994 32.763 31.823 -0.090 0.000 1.010 86 V HN 0.635 nan 8.190 nan 0.000 0.443 87 H N 3.577 122.615 119.070 -0.053 0.000 2.488 87 H HA 0.513 5.069 4.556 0.000 0.000 0.322 87 H C -0.171 175.191 175.328 0.057 0.000 1.078 87 H CA -0.278 55.800 56.048 0.050 0.000 1.260 87 H CB 1.073 30.921 29.762 0.144 0.000 1.425 87 H HN 0.676 nan 8.280 nan 0.000 0.471 88 E N 3.487 123.601 120.200 -0.142 0.000 2.202 88 E HA 0.143 4.493 4.350 0.000 0.000 0.272 88 E C -0.311 176.337 176.600 0.081 0.000 0.951 88 E CA -0.932 55.474 56.400 0.010 0.000 0.813 88 E CB 0.988 30.671 29.700 -0.027 0.000 1.151 88 E HN 0.763 nan 8.360 nan 0.000 0.398 89 N N 1.581 120.358 118.700 0.129 0.000 2.727 89 N HA -0.207 4.533 4.740 0.000 0.000 0.251 89 N C -0.579 175.042 175.510 0.186 0.000 1.040 89 N CA 0.336 53.454 53.050 0.113 0.000 0.712 89 N CB -1.247 37.281 38.487 0.068 0.000 0.912 89 N HN 0.394 nan 8.380 nan 0.000 0.545 90 L N 0.957 122.309 121.223 0.214 0.000 2.540 90 L HA 0.198 4.538 4.340 0.000 0.000 0.276 90 L C -1.705 175.090 176.870 -0.125 0.000 1.212 90 L CA -0.402 54.453 54.840 0.026 0.000 0.893 90 L CB 0.151 42.161 42.059 -0.081 0.000 1.138 90 L HN 0.039 nan 8.230 nan 0.000 0.491 91 P HA 0.009 nan 4.420 nan 0.000 0.265 91 P C -1.321 175.848 177.300 -0.218 0.000 1.193 91 P CA 0.087 62.987 63.100 -0.332 0.000 0.765 91 P CB 0.400 31.718 31.700 -0.637 0.000 0.823 92 Q N 2.066 121.800 119.800 -0.110 0.000 2.261 92 Q HA 0.364 4.704 4.340 0.000 0.000 0.252 92 Q C -0.895 175.080 176.000 -0.041 0.000 0.915 92 Q CA -0.433 55.338 55.803 -0.053 0.000 0.915 92 Q CB 0.814 29.538 28.738 -0.022 0.000 1.204 92 Q HN 0.172 nan 8.270 nan 0.000 0.421 93 V N 4.390 124.295 119.914 -0.015 0.000 2.562 93 V HA 0.386 4.506 4.120 0.000 0.000 0.274 93 V C 0.133 176.203 176.094 -0.040 0.000 1.075 93 V CA 0.692 62.977 62.300 -0.026 0.000 1.204 93 V CB 0.275 32.092 31.823 -0.011 0.000 1.478 93 V HN 1.073 nan 8.190 nan 0.000 0.622 94 G N 2.338 111.128 108.800 -0.015 0.000 2.681 94 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 94 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 94 G C 0.609 175.540 174.900 0.053 0.000 1.353 94 G CA 0.150 45.256 45.100 0.010 0.000 0.872 94 G HN 1.301 nan 8.290 nan 0.000 0.557 95 S N -0.313 115.461 115.700 0.124 0.000 2.577 95 S HA 0.663 5.133 4.470 0.000 0.000 0.219 95 S C 1.137 175.784 174.600 0.079 0.000 0.962 95 S CA 1.244 59.515 58.200 0.119 0.000 0.921 95 S CB 0.239 63.536 63.200 0.161 0.000 0.789 95 S HN 2.183 nan 8.310 nan 0.000 0.497 96 A N 0.993 123.839 122.820 0.042 0.000 2.296 96 A HA 0.773 5.093 4.320 0.000 0.000 0.264 96 A C 1.057 178.726 177.584 0.141 0.000 1.097 96 A CA 0.084 52.111 52.037 -0.017 0.000 0.811 96 A CB -0.592 18.297 19.000 -0.185 0.000 1.072 96 A HN 1.733 nan 8.150 nan 0.000 0.495 97 G N -0.385 108.533 108.800 0.195 0.000 2.707 97 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 97 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 97 G C -0.928 174.011 174.900 0.066 0.000 1.315 97 G CA -0.156 45.051 45.100 0.179 0.000 0.832 97 G HN 1.312 nan 8.290 nan 0.000 0.573 98 E N 0.665 120.884 120.200 0.032 0.000 2.216 98 E HA 0.514 4.864 4.350 0.000 0.000 0.260 98 E C -2.587 174.017 176.600 0.007 0.000 0.880 98 E CA -2.001 54.406 56.400 0.011 0.000 0.765 98 E CB 2.242 31.940 29.700 -0.004 0.000 1.174 98 E HN 0.500 nan 8.360 nan 0.000 0.417 99 P HA 0.048 nan 4.420 nan 0.000 0.272 99 P C -0.052 177.265 177.300 0.028 0.000 1.240 99 P CA -0.384 62.726 63.100 0.016 0.000 0.791 99 P CB 0.520 32.229 31.700 0.016 0.000 0.978 100 S N -0.033 115.683 115.700 0.027 0.000 2.593 100 S HA 0.281 4.751 4.470 0.000 0.000 0.300 100 S C 1.480 176.106 174.600 0.044 0.000 1.267 100 S CA 1.186 59.409 58.200 0.038 0.000 1.065 100 S CB -0.570 62.650 63.200 0.033 0.000 0.807 100 S HN 0.949 nan 8.310 nan 0.000 0.499 101 G N 2.115 110.950 108.800 0.059 0.000 2.284 101 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 101 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 101 G C 0.618 175.554 174.900 0.060 0.000 1.009 101 G CA 0.256 45.385 45.100 0.050 0.000 0.625 101 G HN 1.132 nan 8.290 nan 0.000 0.501 102 T N -2.835 111.761 114.554 0.070 0.000 3.264 102 T HA 0.316 4.666 4.350 0.000 0.000 0.257 102 T C 1.233 175.984 174.700 0.085 0.000 0.976 102 T CA 0.593 62.723 62.100 0.051 0.000 0.908 102 T CB -0.219 68.661 68.868 0.020 0.000 1.082 102 T HN 0.525 nan 8.240 nan 0.000 0.567 103 W N 1.002 122.267 121.300 -0.059 0.000 2.350 103 W HA 0.068 4.728 4.660 0.000 0.000 0.289 103 W C 1.026 177.511 176.519 -0.057 0.000 1.215 103 W CA 0.379 57.691 57.345 -0.055 0.000 1.236 103 W CB -0.078 29.353 29.460 -0.048 0.000 1.130 103 W HN 0.311 nan 8.180 nan 0.000 0.541 104 L N 0.907 122.167 121.223 0.062 0.000 2.599 104 L HA 0.148 4.488 4.340 0.000 0.000 0.230 104 L C 2.346 179.148 176.870 -0.113 0.000 1.141 104 L CA 1.134 55.936 54.840 -0.064 0.000 0.877 104 L CB -1.682 40.316 42.059 -0.101 0.000 1.009 104 L HN 0.121 nan 8.230 nan 0.000 0.447 105 A N 0.707 123.458 122.820 -0.116 0.000 1.902 105 A HA -0.092 4.228 4.320 0.000 0.000 0.217 105 A C -0.046 177.481 177.584 -0.095 0.000 1.181 105 A CA 1.361 53.343 52.037 -0.093 0.000 0.623 105 A CB -1.608 17.352 19.000 -0.067 0.000 0.818 105 A HN 0.316 nan 8.150 nan 0.000 0.443 106 P HA -0.114 nan 4.420 nan 0.000 0.219 106 P C 1.542 178.769 177.300 -0.122 0.000 1.146 106 P CA 1.217 64.235 63.100 -0.138 0.000 0.808 106 P CB -0.182 31.395 31.700 -0.205 0.000 0.779 107 V N -0.717 119.129 119.914 -0.113 0.000 2.332 107 V HA -0.246 3.874 4.120 0.000 0.000 0.248 107 V C 2.350 178.381 176.094 -0.105 0.000 1.055 107 V CA 1.633 63.891 62.300 -0.070 0.000 1.038 107 V CB -1.230 30.650 31.823 0.095 0.000 0.651 107 V HN 0.050 nan 8.190 nan 0.000 0.450 108 L N 0.074 121.265 121.223 -0.052 0.000 2.042 108 L HA -0.191 4.149 4.340 0.000 0.000 0.210 108 L C 2.512 179.382 176.870 0.001 0.000 1.076 108 L CA 1.784 56.584 54.840 -0.066 0.000 0.749 108 L CB -1.250 40.826 42.059 0.028 0.000 0.893 108 L HN 0.449 nan 8.230 nan 0.000 0.432 109 E N -1.106 119.098 120.200 0.006 0.000 2.085 109 E HA -0.208 4.142 4.350 0.000 0.000 0.194 109 E C 2.120 178.707 176.600 -0.022 0.000 0.994 109 E CA 1.142 57.556 56.400 0.023 0.000 0.801 109 E CB -0.385 29.307 29.700 -0.012 0.000 0.743 109 E HN 0.613 nan 8.360 nan 0.000 0.453 110 G N 1.091 109.830 108.800 -0.101 0.000 2.395 110 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 110 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 110 G C 1.500 176.261 174.900 -0.231 0.000 1.177 110 G CA 0.105 45.123 45.100 -0.136 0.000 0.794 110 G HN 0.069 nan 8.290 nan 0.000 0.532 111 L N 0.106 121.095 121.223 -0.391 0.000 1.971 111 L HA -0.089 4.251 4.340 0.000 0.000 0.215 111 L C 2.656 179.085 176.870 -0.735 0.000 1.072 111 L CA 1.648 56.012 54.840 -0.793 0.000 0.758 111 L CB -1.036 40.366 42.059 -1.095 0.000 0.889 111 L HN 0.313 nan 8.230 nan 0.000 0.433 112 Y N -0.226 119.914 120.300 -0.266 0.000 2.165 112 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 112 Y C 2.489 178.410 175.900 0.034 0.000 1.155 112 Y CA 1.403 59.500 58.100 -0.005 0.000 1.164 112 Y CB -1.314 37.170 38.460 0.041 0.000 0.978 112 Y HN 0.271 nan 8.280 nan 0.000 0.513 113 G N -0.507 108.356 108.800 0.105 0.000 2.459 113 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 113 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 113 G C 1.782 176.728 174.900 0.078 0.000 1.183 113 G CA 1.278 46.428 45.100 0.084 0.000 0.776 113 G HN 0.227 nan 8.290 nan 0.000 0.552 114 R N -0.476 120.028 120.500 0.007 0.000 2.062 114 R HA -0.056 4.284 4.340 0.000 0.000 0.231 114 R C 2.272 178.681 176.300 0.182 0.000 1.136 114 R CA 1.425 57.549 56.100 0.040 0.000 0.948 114 R CB -0.840 29.430 30.300 -0.051 0.000 0.845 114 R HN 0.437 nan 8.270 nan 0.000 0.430 115 W N -0.016 121.279 121.300 -0.009 0.000 2.301 115 W HA -0.201 4.459 4.660 0.000 0.000 0.325 115 W C 2.173 178.720 176.519 0.047 0.000 1.250 115 W CA 1.504 58.853 57.345 0.007 0.000 1.261 115 W CB -1.168 28.286 29.460 -0.010 0.000 1.157 115 W HN 0.027 nan 8.180 nan 0.000 0.473 116 V N -0.004 120.097 119.914 0.312 0.000 2.591 116 V HA -0.187 3.933 4.120 0.000 0.000 0.249 116 V C 2.086 178.280 176.094 0.167 0.000 1.053 116 V CA 2.206 64.612 62.300 0.177 0.000 1.068 116 V CB -1.547 30.298 31.823 0.037 0.000 0.689 116 V HN 0.301 nan 8.190 nan 0.000 0.462 117 T N -1.687 112.960 114.554 0.155 0.000 3.194 117 T HA -0.019 4.331 4.350 0.000 0.000 0.251 117 T C 1.632 176.404 174.700 0.120 0.000 1.132 117 T CA 0.796 62.982 62.100 0.143 0.000 1.028 117 T CB -0.176 68.774 68.868 0.137 0.000 0.976 117 T HN 0.568 nan 8.240 nan 0.000 0.535 118 S N -0.307 115.469 115.700 0.126 0.000 2.558 118 S HA 0.135 4.605 4.470 0.000 0.000 0.217 118 S C 0.954 175.598 174.600 0.072 0.000 0.975 118 S CA -0.539 57.716 58.200 0.093 0.000 0.912 118 S CB -0.130 63.130 63.200 0.101 0.000 0.776 118 S HN 0.344 nan 8.310 nan 0.000 0.526 119 Q N 0.817 120.676 119.800 0.098 0.000 2.177 119 Q HA 0.566 4.906 4.340 0.000 0.000 0.183 119 Q C 1.750 177.741 176.000 -0.016 0.000 1.040 119 Q CA 0.322 56.163 55.803 0.062 0.000 1.089 119 Q CB -0.042 28.791 28.738 0.159 0.000 1.130 119 Q HN 0.302 nan 8.270 nan 0.000 0.575 120 A N -0.113 122.647 122.820 -0.099 0.000 2.171 120 A HA -0.201 4.119 4.320 0.000 0.000 0.223 120 A C 1.397 178.929 177.584 -0.088 0.000 1.166 120 A CA 2.560 54.529 52.037 -0.114 0.000 0.668 120 A CB -0.928 17.967 19.000 -0.174 0.000 0.807 120 A HN 1.069 nan 8.150 nan 0.000 0.475 121 G N -2.895 105.858 108.800 -0.078 0.000 2.234 121 G HA2 -0.037 3.923 3.960 0.000 0.000 0.235 121 G HA3 -0.037 3.923 3.960 0.000 0.000 0.235 121 G C 1.434 176.276 174.900 -0.097 0.000 0.997 121 G CA 1.203 46.275 45.100 -0.047 0.000 0.623 121 G HN 1.593 nan 8.290 nan 0.000 0.514 122 A N -0.051 122.629 122.820 -0.233 0.000 1.917 122 A HA 0.288 4.608 4.320 0.000 0.000 0.219 122 A C 1.678 178.935 177.584 -0.546 0.000 1.182 122 A CA 2.014 53.784 52.037 -0.445 0.000 0.633 122 A CB -0.426 18.137 19.000 -0.728 0.000 0.819 122 A HN 0.924 nan 8.150 nan 0.000 0.448 123 F N -0.918 118.890 119.950 -0.236 0.000 2.772 123 F HA 0.296 4.823 4.527 0.000 0.000 0.302 123 F C 1.972 177.651 175.800 -0.201 0.000 1.136 123 F CA -0.200 57.458 58.000 -0.569 0.000 1.322 123 F CB 0.223 38.853 39.000 -0.616 0.000 0.967 123 F HN 0.258 nan 8.300 nan 0.000 0.513 124 G N 1.022 109.894 108.800 0.119 0.000 2.480 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 124 G C 0.965 176.005 174.900 0.233 0.000 1.200 124 G CA 1.146 46.336 45.100 0.150 0.000 0.782 124 G HN 0.411 nan 8.290 nan 0.000 0.554 125 D N -0.822 119.768 120.400 0.316 0.000 2.538 125 D HA 0.168 4.808 4.640 0.000 0.000 0.234 125 D C -0.476 175.980 176.300 0.260 0.000 1.191 125 D CA -0.714 53.428 54.000 0.236 0.000 0.828 125 D CB -0.495 40.395 40.800 0.150 0.000 0.981 125 D HN 0.250 nan 8.370 nan 0.000 0.490 126 Y N 0.456 120.811 120.300 0.091 0.000 2.320 126 Y HA 0.401 4.951 4.550 0.000 0.000 0.324 126 Y C 0.755 176.686 175.900 0.051 0.000 1.190 126 Y CA -1.340 56.809 58.100 0.081 0.000 1.215 126 Y CB 1.611 40.135 38.460 0.107 0.000 1.221 126 Y HN -0.005 nan 8.280 nan 0.000 0.486 127 V N 0.627 120.609 119.914 0.113 0.000 2.680 127 V HA 0.767 4.887 4.120 0.000 0.000 0.309 127 V C -0.799 175.344 176.094 0.080 0.000 1.052 127 V CA -1.099 61.245 62.300 0.073 0.000 0.908 127 V CB 1.254 33.087 31.823 0.016 0.000 1.001 127 V HN 0.442 nan 8.190 nan 0.000 0.431 128 V N 2.879 122.836 119.914 0.071 0.000 2.567 128 V HA 0.661 4.781 4.120 0.000 0.000 0.289 128 V C 0.425 176.549 176.094 0.050 0.000 1.049 128 V CA 0.122 62.464 62.300 0.070 0.000 0.969 128 V CB 1.645 33.511 31.823 0.071 0.000 0.995 128 V HN 1.121 nan 8.190 nan 0.000 0.471 129 T N 4.130 118.724 114.554 0.066 0.000 2.991 129 T HA 0.371 4.721 4.350 0.000 0.000 0.303 129 T C -0.422 174.325 174.700 0.078 0.000 1.015 129 T CA -0.631 61.505 62.100 0.059 0.000 1.007 129 T CB 1.270 70.174 68.868 0.059 0.000 1.034 129 T HN 0.775 nan 8.240 nan 0.000 0.446 130 R N 2.482 123.010 120.500 0.046 0.000 2.340 130 R HA 0.289 4.629 4.340 0.000 0.000 0.300 130 R C -0.445 175.897 176.300 0.070 0.000 1.069 130 R CA -0.389 55.738 56.100 0.045 0.000 0.984 130 R CB 0.487 30.795 30.300 0.013 0.000 1.003 130 R HN 0.419 nan 8.270 nan 0.000 0.459 131 D N 4.414 124.876 120.400 0.103 0.000 2.336 131 D HA 0.057 4.697 4.640 0.000 0.000 0.249 131 D C 0.456 176.794 176.300 0.062 0.000 1.213 131 D CA -0.315 53.758 54.000 0.121 0.000 0.870 131 D CB 1.382 42.307 40.800 0.208 0.000 1.076 131 D HN 0.417 nan 8.370 nan 0.000 0.483 132 V N 0.194 120.132 119.914 0.039 0.000 3.380 132 V HA 0.225 4.345 4.120 0.000 0.000 0.307 132 V C -0.161 175.943 176.094 0.017 0.000 1.434 132 V CA -0.657 61.656 62.300 0.021 0.000 1.075 132 V CB -0.171 31.657 31.823 0.008 0.000 0.954 132 V HN 0.270 nan 8.190 nan 0.000 0.444 133 D N 2.505 122.918 120.400 0.022 0.000 2.382 133 D HA 0.357 4.997 4.640 0.000 0.000 0.259 133 D C 1.417 177.727 176.300 0.016 0.000 1.224 133 D CA 0.787 54.796 54.000 0.014 0.000 0.894 133 D CB 1.815 42.622 40.800 0.012 0.000 1.127 133 D HN 0.314 nan 8.370 nan 0.000 0.487 134 A N 3.025 125.851 122.820 0.011 0.000 2.024 134 A HA -0.274 4.046 4.320 0.000 0.000 0.220 134 A C 1.942 179.533 177.584 0.012 0.000 1.164 134 A CA 1.656 53.700 52.037 0.011 0.000 0.643 134 A CB -0.436 18.568 19.000 0.007 0.000 0.806 134 A HN 0.571 nan 8.150 nan 0.000 0.451 135 E N 1.647 121.854 120.200 0.012 0.000 2.028 135 E HA -0.242 4.108 4.350 0.000 0.000 0.217 135 E C 1.310 177.921 176.600 0.018 0.000 1.039 135 E CA 2.012 58.420 56.400 0.013 0.000 0.882 135 E CB -0.318 29.389 29.700 0.011 0.000 0.794 135 E HN 0.734 nan 8.360 nan 0.000 0.488 136 D N -0.345 120.070 120.400 0.025 0.000 2.325 136 D HA -0.062 4.578 4.640 0.000 0.000 0.234 136 D C 1.578 177.897 176.300 0.032 0.000 1.122 136 D CA -0.012 54.006 54.000 0.031 0.000 0.850 136 D CB 0.128 40.954 40.800 0.043 0.000 0.921 136 D HN 0.246 nan 8.370 nan 0.000 0.513 137 L N 0.574 121.813 121.223 0.027 0.000 2.375 137 L HA 0.118 4.458 4.340 0.000 0.000 0.215 137 L C 1.953 178.835 176.870 0.019 0.000 1.108 137 L CA 0.667 55.522 54.840 0.024 0.000 0.830 137 L CB -0.338 41.734 42.059 0.022 0.000 0.959 137 L HN -0.024 nan 8.230 nan 0.000 0.457 138 N N -0.349 118.361 118.700 0.017 0.000 2.080 138 N HA -0.128 4.612 4.740 0.000 0.000 0.189 138 N C 1.327 176.846 175.510 0.014 0.000 1.036 138 N CA 1.126 54.184 53.050 0.015 0.000 0.846 138 N CB -0.053 38.442 38.487 0.012 0.000 1.015 138 N HN 0.345 nan 8.380 nan 0.000 0.423 139 A N 0.959 123.788 122.820 0.015 0.000 2.291 139 A HA 0.271 4.591 4.320 0.000 0.000 0.220 139 A C 0.123 177.716 177.584 0.014 0.000 1.262 139 A CA 0.157 52.202 52.037 0.014 0.000 0.867 139 A CB 0.166 19.174 19.000 0.013 0.000 0.888 139 A HN 0.057 nan 8.150 nan 0.000 0.487 140 V N 0.539 120.463 119.914 0.016 0.000 2.841 140 V HA 0.373 4.493 4.120 0.000 0.000 0.310 140 V C -2.586 173.520 176.094 0.019 0.000 1.090 140 V CA -1.951 60.359 62.300 0.017 0.000 0.930 140 V CB 2.459 34.292 31.823 0.017 0.000 1.014 140 V HN 0.220 nan 8.190 nan 0.000 0.425 141 P HA 0.115 nan 4.420 nan 0.000 0.266 141 P C 0.531 177.846 177.300 0.025 0.000 1.193 141 P CA -0.096 63.017 63.100 0.021 0.000 0.770 141 P CB 0.462 32.176 31.700 0.023 0.000 0.836 142 R N 2.503 123.016 120.500 0.022 0.000 2.165 142 R HA -0.252 4.088 4.340 0.000 0.000 0.254 142 R C 1.494 177.810 176.300 0.027 0.000 1.153 142 R CA 2.068 58.181 56.100 0.023 0.000 0.971 142 R CB -0.904 29.408 30.300 0.020 0.000 0.878 142 R HN 0.412 nan 8.270 nan 0.000 0.449 143 Q N -0.790 119.029 119.800 0.031 0.000 2.320 143 Q HA 0.190 4.530 4.340 0.000 0.000 0.201 143 Q C -0.665 175.379 176.000 0.074 0.000 0.910 143 Q CA 0.332 56.159 55.803 0.040 0.000 0.946 143 Q CB 0.796 29.553 28.738 0.032 0.000 1.062 143 Q HN 0.173 nan 8.270 nan 0.000 0.503 144 T N 1.234 115.827 114.554 0.065 0.000 2.743 144 T HA 0.343 4.693 4.350 0.000 0.000 0.293 144 T C -0.291 174.449 174.700 0.066 0.000 0.945 144 T CA -0.275 61.873 62.100 0.080 0.000 1.030 144 T CB 0.571 69.469 68.868 0.050 0.000 0.912 144 T HN -0.009 nan 8.240 nan 0.000 0.483 145 I N 4.576 125.201 120.570 0.091 0.000 2.378 145 I HA 0.434 4.604 4.170 0.000 0.000 0.291 145 I C 0.053 176.189 176.117 0.031 0.000 0.992 145 I CA -1.187 60.143 61.300 0.050 0.000 1.154 145 I CB 1.234 39.252 38.000 0.029 0.000 1.315 145 I HN 0.579 nan 8.210 nan 0.000 0.448 146 I N 6.905 127.474 120.570 -0.001 0.000 2.321 146 I HA 0.411 4.581 4.170 0.000 0.000 0.291 146 I C -0.041 176.036 176.117 -0.065 0.000 0.998 146 I CA -0.156 61.109 61.300 -0.057 0.000 1.227 146 I CB 1.129 39.102 38.000 -0.044 0.000 1.368 146 I HN 0.413 nan 8.210 nan 0.000 0.466 147 M N 5.643 125.148 119.600 -0.158 0.000 2.602 147 M HA 0.493 4.973 4.480 0.000 0.000 0.312 147 M C -1.395 174.736 176.300 -0.282 0.000 1.181 147 M CA -0.521 54.709 55.300 -0.117 0.000 0.910 147 M CB 2.295 34.842 32.600 -0.089 0.000 1.723 147 M HN 0.272 nan 8.290 nan 0.000 0.459 148 Y N 1.193 121.473 120.300 -0.033 0.000 2.429 148 Y HA 0.652 5.202 4.550 -0.000 0.000 0.342 148 Y C -0.581 175.314 175.900 -0.009 0.000 1.004 148 Y CA -0.627 57.457 58.100 -0.026 0.000 1.075 148 Y CB 2.044 40.493 38.460 -0.018 0.000 1.214 148 Y HN 0.562 nan 8.280 nan 0.000 0.455 149 M N 5.053 124.746 119.600 0.154 0.000 2.125 149 M HA 0.530 5.010 4.480 0.000 0.000 0.321 149 M C -1.078 175.346 176.300 0.207 0.000 0.983 149 M CA -0.221 55.182 55.300 0.172 0.000 0.934 149 M CB 0.716 33.391 32.600 0.126 0.000 1.542 149 M HN 0.725 nan 8.290 nan 0.000 0.424 150 R N 2.516 123.027 120.500 0.018 0.000 2.869 150 R HA 0.812 5.152 4.340 0.000 0.000 0.263 150 R C -0.986 174.906 176.300 -0.681 0.000 1.066 150 R CA -1.240 54.660 56.100 -0.333 0.000 0.960 150 R CB 1.082 31.290 30.300 -0.153 0.000 1.221 150 R HN 0.450 nan 8.270 nan 0.000 0.474 151 V N 1.336 120.783 119.914 -0.778 0.000 2.686 151 V HA 0.305 4.425 4.120 0.000 0.000 0.295 151 V C 0.418 176.382 176.094 -0.217 0.000 1.055 151 V CA -0.508 61.475 62.300 -0.529 0.000 1.050 151 V CB 0.808 32.406 31.823 -0.374 0.000 0.984 151 V HN 0.814 nan 8.190 nan 0.000 0.482 152 R N 4.651 125.083 120.500 -0.113 0.000 2.546 152 R HA 0.784 5.124 4.340 0.000 0.000 0.266 152 R C -0.332 175.944 176.300 -0.041 0.000 1.086 152 R CA 0.052 56.116 56.100 -0.061 0.000 1.160 152 R CB 1.269 31.548 30.300 -0.034 0.000 1.138 152 R HN 0.956 nan 8.270 nan 0.000 0.567 153 S N -0.541 115.140 115.700 -0.032 0.000 2.800 153 S HA 0.563 5.033 4.470 0.000 0.000 0.293 153 S C -1.024 173.564 174.600 -0.019 0.000 1.209 153 S CA -0.747 57.446 58.200 -0.013 0.000 0.884 153 S CB 1.360 64.558 63.200 -0.003 0.000 1.244 153 S HN 0.792 nan 8.310 nan 0.000 0.540 154 S N -0.610 115.095 115.700 0.008 0.000 2.581 154 S HA 0.570 5.040 4.470 0.000 0.000 0.306 154 S C -0.772 173.879 174.600 0.085 0.000 1.080 154 S CA -0.162 58.037 58.200 -0.001 0.000 0.925 154 S CB 0.438 63.543 63.200 -0.158 0.000 1.128 154 S HN 1.687 nan 8.310 nan 0.000 0.451 155 A N 3.106 126.005 122.820 0.131 0.000 2.425 155 A HA 0.519 4.839 4.320 0.000 0.000 0.242 155 A C 1.451 179.176 177.584 0.235 0.000 1.077 155 A CA 0.442 52.581 52.037 0.169 0.000 0.781 155 A CB -0.152 18.943 19.000 0.158 0.000 1.020 155 A HN 1.209 nan 8.150 nan 0.000 0.494 156 T N -0.275 114.412 114.554 0.221 0.000 3.007 156 T HA -0.114 4.236 4.350 0.000 0.000 0.270 156 T C 1.484 176.331 174.700 0.245 0.000 1.107 156 T CA 2.045 64.276 62.100 0.220 0.000 1.118 156 T CB -0.285 68.655 68.868 0.120 0.000 0.889 156 T HN 0.869 nan 8.240 nan 0.000 0.506 157 H N 0.476 119.609 119.070 0.106 0.000 2.451 157 H HA 0.141 4.697 4.556 -0.000 0.000 0.294 157 H C 2.207 177.567 175.328 0.053 0.000 1.028 157 H CA 0.849 56.924 56.048 0.046 0.000 1.349 157 H CB -0.476 29.311 29.762 0.042 0.000 1.444 157 H HN 0.246 nan 8.280 nan 0.000 0.538 158 H N 0.521 119.537 119.070 -0.090 0.000 2.319 158 H HA -0.156 4.400 4.556 0.000 0.000 0.297 158 H C 2.042 177.350 175.328 -0.032 0.000 1.097 158 H CA 2.009 58.013 56.048 -0.072 0.000 1.285 158 H CB -0.443 29.286 29.762 -0.056 0.000 1.368 158 H HN 0.468 nan 8.280 nan 0.000 0.495 159 H N -0.177 118.953 119.070 0.101 0.000 2.325 159 H HA -0.160 4.396 4.556 -0.000 0.000 0.293 159 H C 0.710 176.056 175.328 0.029 0.000 1.106 159 H CA 1.715 57.785 56.048 0.035 0.000 1.247 159 H CB -0.513 29.271 29.762 0.036 0.000 1.359 159 H HN 0.480 nan 8.280 nan 0.000 0.488 160 H N -1.039 118.059 119.070 0.047 0.000 2.546 160 H HA 0.047 4.603 4.556 0.000 0.000 0.365 160 H C 0.108 175.255 175.328 -0.302 0.000 1.220 160 H CA -0.128 55.875 56.048 -0.076 0.000 1.386 160 H CB 0.400 30.108 29.762 -0.090 0.000 1.510 160 H HN 0.394 nan 8.280 nan 0.000 0.591 161 H N 0.986 120.501 119.070 0.742 0.000 3.004 161 H HA -0.230 4.326 4.556 0.000 0.000 0.311 161 H C 0.456 175.903 175.328 0.199 0.000 1.311 161 H CA 0.576 56.846 56.048 0.371 0.000 1.182 161 H CB -2.744 27.128 29.762 0.183 0.000 1.400 161 H HN 0.796 nan 8.280 nan 0.000 0.432 162 H N 0.000 119.091 119.070 0.035 0.000 2.539 162 H HA 0.000 4.556 4.556 0.000 0.000 0.296 162 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 162 H CB 0.000 29.692 29.762 -0.116 0.000 1.292 162 H HN 0.000 nan 8.280 nan 0.000 0.496