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 3l20_1_B DATA FIRST_RESID 3 DATA SEQUENCE YXTALFPYIA FENSKEALAY YEEVFGATDV KRLEVGEEQA SHFGXTKEEA DATA SEQUENCE QEATXHAEFE VLGVKVLCSD SFGRADKINN GISLLIDYDV NNKEDADKVE DATA SEQUENCE AFYEQIKDHS SIEIELPFAD QFWGGKXGVF TDKYGVRWXL HGQDY 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 3 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 3 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 6 A N 1.083 123.884 122.820 -0.032 0.000 2.572 6 A HA 0.865 5.184 4.320 -0.002 0.000 0.295 6 A C -1.738 175.650 177.584 -0.328 0.000 1.072 6 A CA -0.933 50.976 52.037 -0.214 0.000 0.691 6 A CB 1.845 20.690 19.000 -0.259 0.000 1.291 6 A HN 1.338 nan 8.150 nan 0.000 0.404 7 L N 1.084 122.010 121.223 -0.495 0.000 2.307 7 L HA 0.862 5.201 4.340 -0.002 0.000 0.284 7 L C -1.631 174.841 176.870 -0.663 0.000 1.023 7 L CA -0.218 54.395 54.840 -0.378 0.000 0.810 7 L CB 0.713 42.636 42.059 -0.226 0.000 1.231 7 L HN 0.540 nan 8.230 nan 0.000 0.423 8 F N 4.801 124.747 119.950 -0.006 0.000 2.540 8 F HA 0.643 5.169 4.527 -0.002 0.000 0.317 8 F C -1.854 173.943 175.800 -0.005 0.000 1.104 8 F CA -1.711 56.283 58.000 -0.009 0.000 0.913 8 F CB 1.140 40.151 39.000 0.018 0.000 1.170 8 F HN 0.418 nan 8.300 nan 0.000 0.450 9 P HA 0.137 nan 4.420 nan 0.000 0.278 9 P C -1.677 175.676 177.300 0.088 0.000 1.238 9 P CA -0.237 62.887 63.100 0.040 0.000 0.794 9 P CB 1.235 32.890 31.700 -0.076 0.000 0.955 10 Y N 2.359 122.627 120.300 -0.052 0.000 2.363 10 Y HA 0.460 5.009 4.550 -0.002 0.000 0.325 10 Y C -0.423 175.403 175.900 -0.124 0.000 0.984 10 Y CA -0.752 57.317 58.100 -0.052 0.000 1.248 10 Y CB 0.730 39.190 38.460 -0.001 0.000 1.116 10 Y HN 0.192 nan 8.280 nan 0.000 0.470 11 I N 5.569 125.928 120.570 -0.352 0.000 2.359 11 I HA 0.512 4.681 4.170 -0.002 0.000 0.294 11 I C -0.075 175.713 176.117 -0.549 0.000 0.987 11 I CA -0.876 60.144 61.300 -0.468 0.000 1.225 11 I CB 1.599 39.180 38.000 -0.699 0.000 1.366 11 I HN 0.725 nan 8.210 nan 0.000 0.466 12 A N 7.319 129.897 122.820 -0.404 0.000 2.316 12 A HA 0.628 4.947 4.320 -0.002 0.000 0.311 12 A C -0.759 176.593 177.584 -0.386 0.000 1.339 12 A CA -0.195 51.674 52.037 -0.280 0.000 0.960 12 A CB -0.261 18.689 19.000 -0.085 0.000 1.152 12 A HN 0.506 nan 8.150 nan 0.000 0.547 13 F N 0.569 120.430 119.950 -0.147 0.000 2.403 13 F HA 0.381 4.907 4.527 -0.002 0.000 0.326 13 F C 1.544 177.232 175.800 -0.187 0.000 1.081 13 F CA -0.524 57.366 58.000 -0.184 0.000 1.041 13 F CB 1.459 40.291 39.000 -0.280 0.000 1.234 13 F HN 0.793 nan 8.300 nan 0.000 0.503 14 E N 1.210 121.465 120.200 0.091 0.000 2.038 14 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 14 E C 0.131 176.692 176.600 -0.064 0.000 1.000 14 E CA 1.471 57.875 56.400 0.006 0.000 0.803 14 E CB 0.040 29.772 29.700 0.053 0.000 0.750 14 E HN 0.456 nan 8.360 nan 0.000 0.448 15 N N -0.593 118.062 118.700 -0.075 0.000 2.549 15 N HA 0.103 4.842 4.740 -0.002 0.000 0.281 15 N C -0.614 174.770 175.510 -0.210 0.000 1.084 15 N CA -0.012 52.960 53.050 -0.130 0.000 0.862 15 N CB 1.537 39.965 38.487 -0.097 0.000 1.333 15 N HN -0.009 nan 8.380 nan 0.000 0.523 16 S N 2.524 118.128 115.700 -0.159 0.000 2.402 16 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 16 S C 1.682 176.153 174.600 -0.214 0.000 1.021 16 S CA 0.914 59.006 58.200 -0.181 0.000 0.974 16 S CB 0.132 63.303 63.200 -0.049 0.000 0.800 16 S HN 0.658 nan 8.310 nan 0.000 0.484 17 K N 1.480 121.790 120.400 -0.150 0.000 2.026 17 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 17 K C 2.171 178.686 176.600 -0.140 0.000 1.048 17 K CA 1.468 57.685 56.287 -0.117 0.000 0.929 17 K CB -0.153 32.302 32.500 -0.075 0.000 0.713 17 K HN 0.334 nan 8.250 nan 0.000 0.439 18 E N -0.298 119.811 120.200 -0.152 0.000 2.058 18 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 18 E C 1.872 178.342 176.600 -0.217 0.000 0.997 18 E CA 1.162 57.480 56.400 -0.137 0.000 0.801 18 E CB -0.140 29.499 29.700 -0.101 0.000 0.746 18 E HN 0.474 nan 8.360 nan 0.000 0.450 19 A N 0.815 123.332 122.820 -0.504 0.000 1.933 19 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 19 A C 2.163 179.490 177.584 -0.429 0.000 1.175 19 A CA 0.983 52.524 52.037 -0.826 0.000 0.628 19 A CB -0.556 17.263 19.000 -1.969 0.000 0.814 19 A HN 0.237 nan 8.150 nan 0.000 0.444 20 L N -0.940 120.069 121.223 -0.356 0.000 2.093 20 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 20 L C 3.074 179.831 176.870 -0.190 0.000 1.085 20 L CA 0.921 55.587 54.840 -0.290 0.000 0.755 20 L CB -0.506 41.431 42.059 -0.204 0.000 0.904 20 L HN 0.442 nan 8.230 nan 0.000 0.435 21 A N -0.568 122.173 122.820 -0.132 0.000 1.902 21 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 21 A C 2.182 179.728 177.584 -0.062 0.000 1.181 21 A CA 1.571 53.562 52.037 -0.077 0.000 0.623 21 A CB -0.817 18.154 19.000 -0.047 0.000 0.818 21 A HN 0.489 nan 8.150 nan 0.000 0.443 22 Y N -0.811 119.356 120.300 -0.221 0.000 2.114 22 Y HA -0.251 4.298 4.550 -0.002 0.000 0.284 22 Y C 2.141 177.851 175.900 -0.316 0.000 1.143 22 Y CA 1.988 59.929 58.100 -0.265 0.000 1.135 22 Y CB -0.552 37.742 38.460 -0.276 0.000 0.980 22 Y HN 0.346 nan 8.280 nan 0.000 0.499 23 Y N 0.715 120.826 120.300 -0.314 0.000 2.274 23 Y HA -0.178 4.371 4.550 -0.001 0.000 0.290 23 Y C 2.597 178.341 175.900 -0.260 0.000 1.145 23 Y CA 1.716 59.537 58.100 -0.464 0.000 1.203 23 Y CB -0.724 37.264 38.460 -0.785 0.000 0.984 23 Y HN 0.267 nan 8.280 nan 0.000 0.533 24 E N 0.137 120.276 120.200 -0.102 0.000 2.051 24 E HA -0.270 4.079 4.350 -0.002 0.000 0.192 24 E C 2.136 178.700 176.600 -0.060 0.000 0.991 24 E CA 1.463 57.833 56.400 -0.051 0.000 0.799 24 E CB -0.001 29.666 29.700 -0.054 0.000 0.748 24 E HN 0.568 nan 8.360 nan 0.000 0.449 25 E N -0.396 119.736 120.200 -0.114 0.000 2.046 25 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 25 E C 2.009 178.499 176.600 -0.183 0.000 0.982 25 E CA 1.357 57.686 56.400 -0.119 0.000 0.800 25 E CB 0.223 29.866 29.700 -0.095 0.000 0.756 25 E HN 0.214 nan 8.360 nan 0.000 0.449 26 V N -1.386 118.331 119.914 -0.327 0.000 2.949 26 V HA 0.156 4.275 4.120 -0.002 0.000 0.245 26 V C 1.304 177.196 176.094 -0.336 0.000 1.086 26 V CA 0.674 62.698 62.300 -0.459 0.000 1.097 26 V CB -0.306 30.966 31.823 -0.919 0.000 0.762 26 V HN 0.299 nan 8.190 nan 0.000 0.470 27 F N 1.821 121.564 119.950 -0.346 0.000 2.765 27 F HA 0.515 5.041 4.527 -0.002 0.000 0.302 27 F C 1.847 177.704 175.800 0.095 0.000 1.111 27 F CA 0.405 58.373 58.000 -0.053 0.000 1.359 27 F CB 0.071 39.167 39.000 0.159 0.000 1.097 27 F HN 0.365 nan 8.300 nan 0.000 0.577 28 G N 1.770 110.646 108.800 0.127 0.000 2.356 28 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.296 28 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.296 28 G C 0.361 175.349 174.900 0.145 0.000 1.022 28 G CA 0.031 45.193 45.100 0.104 0.000 0.961 28 G HN 0.610 nan 8.290 nan 0.000 0.510 29 A N -0.156 122.764 122.820 0.166 0.000 2.498 29 A HA 0.698 5.017 4.320 -0.002 0.000 0.239 29 A C 1.024 178.680 177.584 0.120 0.000 1.068 29 A CA 1.271 53.417 52.037 0.182 0.000 0.766 29 A CB 0.343 19.463 19.000 0.199 0.000 1.003 29 A HN 1.834 nan 8.150 nan 0.000 0.497 30 T N -1.518 113.114 114.554 0.130 0.000 2.858 30 T HA 0.589 4.938 4.350 -0.002 0.000 0.285 30 T C -0.440 174.319 174.700 0.098 0.000 1.052 30 T CA -0.092 62.061 62.100 0.088 0.000 1.009 30 T CB 0.889 69.796 68.868 0.065 0.000 1.241 30 T HN 0.670 nan 8.240 nan 0.000 0.542 31 D N -0.552 119.888 120.400 0.068 0.000 2.686 31 D HA -0.098 4.541 4.640 -0.002 0.000 0.235 31 D C -0.340 176.004 176.300 0.073 0.000 1.160 31 D CA 0.400 54.436 54.000 0.059 0.000 0.645 31 D CB -1.750 39.079 40.800 0.049 0.000 1.039 31 D HN 0.507 nan 8.370 nan 0.000 0.423 32 V N 0.332 120.291 119.914 0.076 0.000 2.555 32 V HA 0.198 4.317 4.120 -0.002 0.000 0.286 32 V C 0.803 176.925 176.094 0.047 0.000 1.044 32 V CA 0.289 62.638 62.300 0.081 0.000 1.026 32 V CB 1.361 33.215 31.823 0.052 0.000 0.981 32 V HN 0.123 nan 8.190 nan 0.000 0.480 33 K N 4.825 125.249 120.400 0.040 0.000 2.507 33 K HA 0.605 4.924 4.320 -0.002 0.000 0.252 33 K C -0.673 175.931 176.600 0.007 0.000 0.943 33 K CA -0.726 55.576 56.287 0.026 0.000 0.808 33 K CB 2.475 34.994 32.500 0.031 0.000 1.142 33 K HN 0.586 nan 8.250 nan 0.000 0.426 34 R N 3.201 123.710 120.500 0.015 0.000 2.480 34 R HA 0.362 4.701 4.340 -0.002 0.000 0.306 34 R C -1.492 174.832 176.300 0.041 0.000 0.958 34 R CA -0.865 55.241 56.100 0.009 0.000 0.861 34 R CB 0.911 31.209 30.300 -0.003 0.000 1.171 34 R HN 0.406 nan 8.270 nan 0.000 0.445 35 L N 5.794 127.058 121.223 0.069 0.000 2.272 35 L HA 0.265 4.604 4.340 -0.002 0.000 0.284 35 L C -0.325 176.590 176.870 0.074 0.000 1.045 35 L CA -0.259 54.636 54.840 0.093 0.000 0.842 35 L CB 0.827 42.977 42.059 0.151 0.000 1.224 35 L HN 0.613 nan 8.230 nan 0.000 0.430 36 E N 4.090 124.319 120.200 0.048 0.000 2.383 36 E HA 0.112 4.461 4.350 -0.002 0.000 0.264 36 E C -0.325 176.294 176.600 0.032 0.000 1.050 36 E CA -0.630 55.789 56.400 0.032 0.000 0.896 36 E CB 0.914 30.627 29.700 0.021 0.000 0.982 36 E HN 0.288 nan 8.360 nan 0.000 0.424 37 V N 2.228 122.142 119.914 -0.000 0.000 2.557 37 V HA 0.098 4.217 4.120 -0.002 0.000 0.301 37 V C 1.253 177.361 176.094 0.023 0.000 1.026 37 V CA 0.819 63.097 62.300 -0.036 0.000 1.137 37 V CB 0.289 32.000 31.823 -0.187 0.000 0.917 37 V HN 0.760 nan 8.190 nan 0.000 0.484 38 G N 3.636 112.471 108.800 0.058 0.000 2.544 38 G HA2 0.200 4.159 3.960 -0.002 0.000 0.242 38 G HA3 0.200 4.159 3.960 -0.002 0.000 0.242 38 G C 0.642 175.577 174.900 0.058 0.000 1.247 38 G CA -0.325 44.809 45.100 0.057 0.000 0.840 38 G HN 0.878 nan 8.290 nan 0.000 0.578 39 E N 0.578 120.805 120.200 0.045 0.000 2.130 39 E HA -0.130 4.219 4.350 -0.002 0.000 0.196 39 E C 1.738 178.369 176.600 0.050 0.000 0.998 39 E CA 1.441 57.867 56.400 0.043 0.000 0.806 39 E CB 0.173 29.893 29.700 0.032 0.000 0.738 39 E HN 0.584 nan 8.360 nan 0.000 0.459 40 E N -0.003 120.228 120.200 0.051 0.000 2.465 40 E HA 0.067 4.416 4.350 -0.002 0.000 0.195 40 E C 0.932 177.573 176.600 0.069 0.000 1.028 40 E CA 0.081 56.511 56.400 0.050 0.000 0.899 40 E CB 0.479 30.198 29.700 0.032 0.000 1.032 40 E HN 0.440 nan 8.360 nan 0.000 0.468 41 Q N -0.240 119.624 119.800 0.106 0.000 2.378 41 Q HA 0.225 4.564 4.340 -0.002 0.000 0.216 41 Q C 2.034 178.194 176.000 0.267 0.000 0.892 41 Q CA 0.405 56.316 55.803 0.180 0.000 0.931 41 Q CB 0.379 29.259 28.738 0.236 0.000 1.086 41 Q HN 0.162 nan 8.270 nan 0.000 0.528 42 A N 1.784 124.712 122.820 0.180 0.000 1.896 42 A HA -0.329 3.990 4.320 -0.002 0.000 0.220 42 A C 2.290 179.969 177.584 0.159 0.000 1.206 42 A CA 2.514 54.645 52.037 0.157 0.000 0.647 42 A CB -0.963 18.092 19.000 0.092 0.000 0.828 42 A HN 0.478 nan 8.150 nan 0.000 0.455 43 S N -1.171 114.602 115.700 0.121 0.000 2.402 43 S HA -0.242 4.227 4.470 -0.002 0.000 0.229 43 S C 1.833 176.478 174.600 0.075 0.000 1.021 43 S CA 1.566 59.817 58.200 0.084 0.000 0.974 43 S CB -0.803 62.435 63.200 0.063 0.000 0.800 43 S HN 0.827 nan 8.310 nan 0.000 0.484 44 H N 0.924 119.994 119.070 0.000 0.000 2.353 44 H HA 0.029 4.584 4.556 -0.001 0.000 0.300 44 H C 1.262 176.476 175.328 -0.191 0.000 1.090 44 H CA 1.826 57.811 56.048 -0.105 0.000 1.327 44 H CB -0.554 29.119 29.762 -0.148 0.000 1.383 44 H HN 0.465 nan 8.280 nan 0.000 0.508 45 F N 0.681 120.521 119.950 -0.184 0.000 2.802 45 F HA 0.173 4.699 4.527 -0.002 0.000 0.300 45 F C 1.708 177.398 175.800 -0.184 0.000 1.168 45 F CA 0.800 58.628 58.000 -0.288 0.000 1.433 45 F CB -0.205 38.609 39.000 -0.311 0.000 1.115 45 F HN 0.539 nan 8.300 nan 0.000 0.582 49 K N 0.748 121.172 120.400 0.041 0.000 2.184 49 K HA -0.275 4.044 4.320 -0.002 0.000 0.210 49 K C 1.898 178.516 176.600 0.031 0.000 1.048 49 K CA 2.528 58.837 56.287 0.037 0.000 0.931 49 K CB -0.114 32.404 32.500 0.031 0.000 0.718 49 K HN 0.720 nan 8.250 nan 0.000 0.465 50 E N 0.175 120.392 120.200 0.029 0.000 2.047 50 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 50 E C 1.845 178.460 176.600 0.025 0.000 0.987 50 E CA 1.304 57.718 56.400 0.024 0.000 0.799 50 E CB 0.005 29.718 29.700 0.021 0.000 0.752 50 E HN 0.528 nan 8.360 nan 0.000 0.449 51 E N 0.641 120.861 120.200 0.033 0.000 2.481 51 E HA 0.064 4.413 4.350 -0.002 0.000 0.195 51 E C 1.800 178.425 176.600 0.041 0.000 1.047 51 E CA 0.511 56.933 56.400 0.037 0.000 0.867 51 E CB 0.187 29.915 29.700 0.046 0.000 0.858 51 E HN 0.105 nan 8.360 nan 0.000 0.513 52 A N 2.603 125.446 122.820 0.038 0.000 1.929 52 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 52 A C 2.336 179.931 177.584 0.019 0.000 1.176 52 A CA 1.463 53.517 52.037 0.028 0.000 0.628 52 A CB -0.535 18.486 19.000 0.035 0.000 0.816 52 A HN 0.411 nan 8.150 nan 0.000 0.444 53 Q N -0.619 119.192 119.800 0.019 0.000 2.369 53 Q HA -0.097 4.242 4.340 -0.002 0.000 0.206 53 Q C 0.477 176.480 176.000 0.006 0.000 0.963 53 Q CA 1.311 57.122 55.803 0.013 0.000 0.894 53 Q CB -0.184 28.562 28.738 0.013 0.000 0.965 53 Q HN 0.603 nan 8.270 nan 0.000 0.475 54 E N 0.635 120.839 120.200 0.007 0.000 2.474 54 E HA 0.267 4.616 4.350 -0.002 0.000 0.195 54 E C -0.005 176.588 176.600 -0.012 0.000 1.039 54 E CA 0.270 56.667 56.400 -0.005 0.000 0.881 54 E CB 0.783 30.480 29.700 -0.004 0.000 0.970 54 E HN 0.406 nan 8.360 nan 0.000 0.486 55 A N 0.705 123.529 122.820 0.007 0.000 2.294 55 A HA 0.648 4.967 4.320 -0.002 0.000 0.330 55 A C 0.158 177.750 177.584 0.014 0.000 1.133 55 A CA -0.265 51.783 52.037 0.019 0.000 0.836 55 A CB 1.244 20.318 19.000 0.123 0.000 1.190 55 A HN -0.019 nan 8.150 nan 0.000 0.492 59 A N 3.709 126.164 122.820 -0.608 0.000 2.594 59 A HA 0.749 5.068 4.320 -0.002 0.000 0.291 59 A C -1.253 176.035 177.584 -0.493 0.000 1.105 59 A CA -0.303 51.482 52.037 -0.421 0.000 0.694 59 A CB 1.835 20.759 19.000 -0.127 0.000 1.291 59 A HN 0.829 nan 8.150 nan 0.000 0.410 60 E N -0.419 119.658 120.200 -0.205 0.000 2.390 60 E HA 0.783 5.132 4.350 -0.002 0.000 0.277 60 E C -1.216 175.439 176.600 0.092 0.000 0.939 60 E CA -0.739 55.581 56.400 -0.134 0.000 0.769 60 E CB 1.889 31.485 29.700 -0.174 0.000 1.251 60 E HN 1.145 nan 8.360 nan 0.000 0.450 61 F N -1.058 118.845 119.950 -0.079 0.000 2.685 61 F HA 0.687 5.213 4.527 -0.002 0.000 0.315 61 F C -1.252 174.539 175.800 -0.015 0.000 1.126 61 F CA -1.149 56.826 58.000 -0.041 0.000 0.950 61 F CB 1.898 40.876 39.000 -0.038 0.000 1.360 61 F HN 0.544 nan 8.300 nan 0.000 0.469 62 E N 1.572 121.870 120.200 0.164 0.000 2.191 62 E HA 0.566 4.915 4.350 -0.002 0.000 0.263 62 E C -2.020 174.669 176.600 0.148 0.000 0.881 62 E CA -1.053 55.384 56.400 0.062 0.000 0.757 62 E CB 2.276 32.009 29.700 0.055 0.000 1.147 62 E HN 0.843 nan 8.360 nan 0.000 0.414 63 V N 6.217 126.183 119.914 0.087 0.000 2.448 63 V HA 0.387 4.506 4.120 -0.002 0.000 0.295 63 V C 0.273 176.323 176.094 -0.073 0.000 1.025 63 V CA -0.416 61.918 62.300 0.056 0.000 0.859 63 V CB 0.801 32.684 31.823 0.101 0.000 0.988 63 V HN 1.063 nan 8.190 nan 0.000 0.431 64 L N 5.911 127.055 121.223 -0.131 0.000 3.843 64 L HA -0.209 4.130 4.340 -0.002 0.000 0.411 64 L C 1.400 178.225 176.870 -0.075 0.000 1.205 64 L CA 0.891 55.627 54.840 -0.173 0.000 0.945 64 L CB -1.435 40.418 42.059 -0.344 0.000 1.929 64 L HN 1.505 nan 8.230 nan 0.000 0.934 65 G N -1.283 107.501 108.800 -0.026 0.000 2.159 65 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.256 65 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.256 65 G C 0.074 174.985 174.900 0.018 0.000 0.977 65 G CA 0.413 45.515 45.100 0.003 0.000 0.652 65 G HN 1.183 nan 8.290 nan 0.000 0.531 66 V N -3.143 116.779 119.914 0.013 0.000 2.680 66 V HA 0.849 4.968 4.120 -0.002 0.000 0.309 66 V C 0.033 176.136 176.094 0.016 0.000 1.052 66 V CA -1.530 60.789 62.300 0.032 0.000 0.908 66 V CB 2.107 33.950 31.823 0.034 0.000 1.001 66 V HN 0.291 nan 8.190 nan 0.000 0.431 67 K N 2.618 123.058 120.400 0.067 0.000 2.183 67 K HA 0.726 5.045 4.320 -0.002 0.000 0.274 67 K C -1.352 175.221 176.600 -0.044 0.000 1.009 67 K CA -0.491 55.806 56.287 0.015 0.000 0.888 67 K CB 1.820 34.405 32.500 0.142 0.000 1.078 67 K HN 0.745 nan 8.250 nan 0.000 0.459 68 V N 5.627 125.300 119.914 -0.401 0.000 2.628 68 V HA 0.439 4.558 4.120 -0.002 0.000 0.306 68 V C -0.151 175.636 176.094 -0.512 0.000 1.045 68 V CA -0.970 61.025 62.300 -0.509 0.000 0.905 68 V CB 1.689 32.947 31.823 -0.941 0.000 0.997 68 V HN 0.675 nan 8.190 nan 0.000 0.436 69 L N 4.138 125.184 121.223 -0.295 0.000 2.331 69 L HA 0.877 5.216 4.340 -0.002 0.000 0.275 69 L C -0.189 176.387 176.870 -0.490 0.000 1.022 69 L CA -0.409 54.237 54.840 -0.324 0.000 0.812 69 L CB 1.797 43.800 42.059 -0.094 0.000 1.257 69 L HN 0.952 nan 8.230 nan 0.000 0.435 70 C N -0.229 118.720 119.300 -0.586 0.000 3.318 70 C HA 0.899 5.358 4.460 -0.002 0.000 0.322 70 C C -0.503 174.178 174.990 -0.515 0.000 1.398 70 C CA -0.765 57.916 59.018 -0.561 0.000 1.339 70 C CB 1.564 29.308 27.740 0.007 0.000 1.668 70 C HN 0.855 nan 8.230 nan 0.000 0.462 71 S N 0.013 115.519 115.700 -0.324 0.000 2.565 71 S HA 0.569 5.038 4.470 -0.002 0.000 0.269 71 S C -1.848 172.682 174.600 -0.118 0.000 1.153 71 S CA -0.247 57.896 58.200 -0.095 0.000 0.835 71 S CB 1.617 64.905 63.200 0.147 0.000 1.122 71 S HN 0.915 nan 8.310 nan 0.000 0.462 72 D N 1.748 121.988 120.400 -0.268 0.000 2.399 72 D HA 0.224 4.863 4.640 -0.002 0.000 0.241 72 D C 1.125 177.109 176.300 -0.527 0.000 1.133 72 D CA 0.321 53.967 54.000 -0.589 0.000 0.890 72 D CB 1.431 41.467 40.800 -1.273 0.000 1.201 72 D HN 0.417 nan 8.370 nan 0.000 0.432 73 S N 2.014 117.510 115.700 -0.341 0.000 2.402 73 S HA -0.169 4.300 4.470 -0.002 0.000 0.229 73 S C 0.697 175.298 174.600 0.002 0.000 1.021 73 S CA 0.393 58.522 58.200 -0.118 0.000 0.974 73 S CB -0.442 62.723 63.200 -0.059 0.000 0.800 73 S HN 0.487 nan 8.310 nan 0.000 0.484 74 F N 0.446 120.439 119.950 0.071 0.000 3.105 74 F HA -0.210 4.316 4.527 -0.002 0.000 0.280 74 F C 1.403 177.249 175.800 0.077 0.000 0.894 74 F CA 0.970 59.022 58.000 0.087 0.000 0.992 74 F CB -2.100 36.993 39.000 0.155 0.000 1.047 74 F HN 0.417 nan 8.300 nan 0.000 0.607 75 G N -0.888 108.008 108.800 0.160 0.000 2.189 75 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.267 75 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.267 75 G C 1.231 176.195 174.900 0.107 0.000 0.975 75 G CA 0.649 45.819 45.100 0.117 0.000 0.644 75 G HN 0.542 nan 8.290 nan 0.000 0.537 76 R N 0.112 120.691 120.500 0.131 0.000 2.156 76 R HA 0.511 4.850 4.340 -0.002 0.000 0.207 76 R C 1.567 177.910 176.300 0.073 0.000 1.040 76 R CA 0.866 57.028 56.100 0.104 0.000 1.013 76 R CB 0.219 30.598 30.300 0.132 0.000 0.931 76 R HN 0.554 nan 8.270 nan 0.000 0.465 77 A N 1.481 124.340 122.820 0.065 0.000 2.303 77 A HA 0.256 4.575 4.320 -0.002 0.000 0.317 77 A C -0.741 176.857 177.584 0.024 0.000 1.149 77 A CA -0.822 51.238 52.037 0.040 0.000 0.822 77 A CB 0.550 19.570 19.000 0.032 0.000 1.131 77 A HN 0.022 nan 8.150 nan 0.000 0.493 78 D N 1.226 121.635 120.400 0.016 0.000 2.390 78 D HA 0.055 4.694 4.640 -0.002 0.000 0.236 78 D C 0.332 176.637 176.300 0.007 0.000 1.189 78 D CA 0.319 54.326 54.000 0.012 0.000 0.887 78 D CB 0.573 41.377 40.800 0.007 0.000 1.198 78 D HN 0.547 nan 8.370 nan 0.000 0.444 79 K N 1.298 121.708 120.400 0.016 0.000 2.448 79 K HA 0.045 4.364 4.320 -0.002 0.000 0.278 79 K C 0.015 176.623 176.600 0.014 0.000 1.009 79 K CA -0.360 55.941 56.287 0.024 0.000 0.995 79 K CB 0.306 32.827 32.500 0.034 0.000 0.917 79 K HN 0.350 nan 8.250 nan 0.000 0.481 80 I N 4.982 125.564 120.570 0.019 0.000 2.662 80 I HA -0.149 4.020 4.170 -0.002 0.000 0.285 80 I C 0.532 176.665 176.117 0.028 0.000 1.161 80 I CA 0.069 61.372 61.300 0.006 0.000 1.415 80 I CB -0.113 37.903 38.000 0.026 0.000 1.385 80 I HN 0.771 nan 8.210 nan 0.000 0.552 81 N N 4.555 123.258 118.700 0.005 0.000 3.201 81 N HA 0.251 4.990 4.740 -0.002 0.000 0.344 81 N C -0.169 175.339 175.510 -0.004 0.000 1.465 81 N CA -0.905 52.153 53.050 0.013 0.000 0.731 81 N CB 0.118 38.612 38.487 0.011 0.000 1.677 81 N HN 0.440 nan 8.380 nan 0.000 0.631 82 N N -2.310 116.391 118.700 0.001 0.000 2.279 82 N HA 0.231 4.970 4.740 -0.002 0.000 0.226 82 N C 1.024 176.520 175.510 -0.023 0.000 1.126 82 N CA -0.136 52.906 53.050 -0.012 0.000 0.846 82 N CB -0.084 38.410 38.487 0.010 0.000 1.050 82 N HN 0.693 nan 8.380 nan 0.000 0.502 83 G N 0.108 108.894 108.800 -0.024 0.000 2.432 83 G HA2 0.034 3.993 3.960 -0.002 0.000 0.219 83 G HA3 0.034 3.993 3.960 -0.002 0.000 0.219 83 G C 0.398 175.275 174.900 -0.039 0.000 1.135 83 G CA 0.352 45.437 45.100 -0.025 0.000 0.767 83 G HN 0.404 nan 8.290 nan 0.000 0.550 84 I N 0.969 121.505 120.570 -0.057 0.000 2.439 84 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 84 I C -0.713 175.337 176.117 -0.111 0.000 1.021 84 I CA -0.394 60.861 61.300 -0.075 0.000 1.091 84 I CB 2.235 40.190 38.000 -0.075 0.000 1.242 84 I HN -0.116 nan 8.210 nan 0.000 0.439 85 S N 6.255 121.887 115.700 -0.113 0.000 2.690 85 S HA 0.660 5.129 4.470 -0.002 0.000 0.291 85 S C -0.320 174.168 174.600 -0.187 0.000 1.138 85 S CA -0.687 57.419 58.200 -0.156 0.000 1.013 85 S CB 1.757 64.897 63.200 -0.100 0.000 1.053 85 S HN 0.369 nan 8.310 nan 0.000 0.539 86 L N 2.349 123.404 121.223 -0.281 0.000 2.280 86 L HA 0.534 4.873 4.340 -0.002 0.000 0.287 86 L C -0.813 176.032 176.870 -0.041 0.000 1.023 86 L CA -0.373 54.323 54.840 -0.241 0.000 0.819 86 L CB 0.913 42.638 42.059 -0.557 0.000 1.212 86 L HN 0.411 nan 8.230 nan 0.000 0.420 87 L N 5.228 126.458 121.223 0.013 0.000 2.287 87 L HA 0.568 4.907 4.340 -0.002 0.000 0.287 87 L C -0.673 176.273 176.870 0.127 0.000 1.022 87 L CA -0.302 54.587 54.840 0.080 0.000 0.814 87 L CB 1.386 43.468 42.059 0.038 0.000 1.217 87 L HN 0.516 nan 8.230 nan 0.000 0.420 88 I N 4.996 125.681 120.570 0.192 0.000 2.330 88 I HA 0.286 4.455 4.170 -0.002 0.000 0.289 88 I C -0.496 175.779 176.117 0.263 0.000 1.001 88 I CA -0.270 61.145 61.300 0.191 0.000 1.193 88 I CB 1.301 39.395 38.000 0.158 0.000 1.345 88 I HN 0.565 nan 8.210 nan 0.000 0.461 89 D N 7.368 127.915 120.400 0.246 0.000 2.192 89 D HA 0.363 5.002 4.640 -0.002 0.000 0.246 89 D C -1.426 175.049 176.300 0.292 0.000 1.042 89 D CA -0.155 54.008 54.000 0.272 0.000 0.847 89 D CB 1.852 42.793 40.800 0.236 0.000 1.186 89 D HN 0.438 nan 8.370 nan 0.000 0.461 90 Y N 0.032 120.397 120.300 0.109 0.000 2.615 90 Y HA 0.393 4.942 4.550 -0.002 0.000 0.341 90 Y C -1.106 174.873 175.900 0.131 0.000 1.089 90 Y CA -1.223 56.940 58.100 0.104 0.000 1.049 90 Y CB 1.119 39.625 38.460 0.076 0.000 1.296 90 Y HN 0.044 nan 8.280 nan 0.000 0.470 91 D N 2.067 122.579 120.400 0.186 0.000 2.316 91 D HA 0.133 4.772 4.640 -0.002 0.000 0.245 91 D C 1.241 177.602 176.300 0.102 0.000 1.171 91 D CA -0.067 54.030 54.000 0.161 0.000 0.856 91 D CB 2.031 42.979 40.800 0.247 0.000 1.090 91 D HN 0.725 nan 8.370 nan 0.000 0.476 92 V N 2.325 122.180 119.914 -0.099 0.000 2.828 92 V HA -0.141 3.978 4.120 -0.002 0.000 0.260 92 V C 1.116 177.272 176.094 0.104 0.000 1.101 92 V CA 1.138 63.455 62.300 0.028 0.000 1.123 92 V CB -0.434 31.339 31.823 -0.083 0.000 0.704 92 V HN 0.437 nan 8.190 nan 0.000 0.493 93 N N 1.036 119.789 118.700 0.089 0.000 2.280 93 N HA 0.055 4.794 4.740 -0.002 0.000 0.192 93 N C 0.513 176.081 175.510 0.097 0.000 1.109 93 N CA 0.230 53.331 53.050 0.085 0.000 0.855 93 N CB -0.243 38.287 38.487 0.071 0.000 0.974 93 N HN 0.558 nan 8.380 nan 0.000 0.482 94 N N 2.167 120.943 118.700 0.128 0.000 2.555 94 N HA 0.027 4.766 4.740 -0.002 0.000 0.244 94 N C 0.976 176.557 175.510 0.118 0.000 1.114 94 N CA 0.074 53.194 53.050 0.116 0.000 0.963 94 N CB 0.545 39.112 38.487 0.133 0.000 1.276 94 N HN 0.012 nan 8.380 nan 0.000 0.510 95 K N 2.216 122.668 120.400 0.086 0.000 2.103 95 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 95 K C 1.299 177.938 176.600 0.065 0.000 1.048 95 K CA 1.196 57.530 56.287 0.077 0.000 0.930 95 K CB 0.159 32.693 32.500 0.057 0.000 0.716 95 K HN 0.708 nan 8.250 nan 0.000 0.444 96 E N 0.324 120.557 120.200 0.055 0.000 2.106 96 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 96 E C 0.908 177.524 176.600 0.028 0.000 0.984 96 E CA 1.490 57.913 56.400 0.038 0.000 0.806 96 E CB 0.068 29.788 29.700 0.033 0.000 0.750 96 E HN 0.259 nan 8.360 nan 0.000 0.458 97 D N 0.410 120.834 120.400 0.041 0.000 2.213 97 D HA 0.032 4.671 4.640 -0.002 0.000 0.205 97 D C 1.847 178.110 176.300 -0.062 0.000 0.961 97 D CA 1.173 55.173 54.000 0.000 0.000 0.853 97 D CB -0.230 40.597 40.800 0.045 0.000 0.967 97 D HN 0.296 nan 8.370 nan 0.000 0.496 98 A N 0.991 123.845 122.820 0.057 0.000 1.986 98 A HA -0.201 4.118 4.320 -0.002 0.000 0.220 98 A C 1.675 179.268 177.584 0.014 0.000 1.171 98 A CA 1.679 53.765 52.037 0.081 0.000 0.640 98 A CB -0.248 18.885 19.000 0.221 0.000 0.811 98 A HN 0.038 nan 8.150 nan 0.000 0.451 99 D N -0.801 119.611 120.400 0.020 0.000 2.240 99 D HA 0.001 4.640 4.640 -0.002 0.000 0.206 99 D C 1.903 178.208 176.300 0.008 0.000 0.963 99 D CA 0.844 54.861 54.000 0.028 0.000 0.863 99 D CB -0.169 40.651 40.800 0.034 0.000 0.973 99 D HN 0.477 nan 8.370 nan 0.000 0.501 100 K N 0.490 120.875 120.400 -0.025 0.000 2.097 100 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 100 K C 2.098 178.678 176.600 -0.033 0.000 1.049 100 K CA 0.671 56.942 56.287 -0.027 0.000 0.933 100 K CB 0.045 32.514 32.500 -0.050 0.000 0.717 100 K HN -0.009 nan 8.250 nan 0.000 0.442 101 V N 2.088 121.916 119.914 -0.143 0.000 2.307 101 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 101 V C 2.200 178.307 176.094 0.021 0.000 1.045 101 V CA 1.701 63.885 62.300 -0.194 0.000 1.024 101 V CB -0.429 31.026 31.823 -0.613 0.000 0.651 101 V HN 0.281 nan 8.190 nan 0.000 0.449 102 E N 0.732 120.985 120.200 0.089 0.000 2.085 102 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 102 E C 2.372 179.056 176.600 0.140 0.000 0.994 102 E CA 1.620 58.138 56.400 0.197 0.000 0.801 102 E CB -0.613 29.194 29.700 0.177 0.000 0.743 102 E HN 0.581 nan 8.360 nan 0.000 0.453 103 A N 1.184 124.056 122.820 0.086 0.000 1.877 103 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 103 A C 2.111 179.709 177.584 0.024 0.000 1.186 103 A CA 1.394 53.459 52.037 0.046 0.000 0.620 103 A CB -0.910 18.111 19.000 0.035 0.000 0.822 103 A HN 0.290 nan 8.150 nan 0.000 0.443 104 F N -0.831 119.060 119.950 -0.098 0.000 2.069 104 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 104 F C 2.177 177.853 175.800 -0.207 0.000 1.113 104 F CA 2.279 60.183 58.000 -0.159 0.000 1.214 104 F CB -0.582 38.322 39.000 -0.159 0.000 0.978 104 F HN 0.354 nan 8.300 nan 0.000 0.474 105 Y N 1.225 121.373 120.300 -0.253 0.000 2.181 105 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 105 Y C 2.481 178.190 175.900 -0.319 0.000 1.146 105 Y CA 2.013 59.883 58.100 -0.383 0.000 1.164 105 Y CB -0.836 37.519 38.460 -0.176 0.000 0.982 105 Y HN 0.322 nan 8.280 nan 0.000 0.515 106 E N 0.540 120.625 120.200 -0.192 0.000 2.086 106 E HA -0.366 3.983 4.350 -0.002 0.000 0.200 106 E C 2.152 178.545 176.600 -0.345 0.000 1.012 106 E CA 2.133 58.399 56.400 -0.223 0.000 0.812 106 E CB -0.412 29.244 29.700 -0.072 0.000 0.743 106 E HN 0.654 nan 8.360 nan 0.000 0.453 107 Q N -0.564 119.012 119.800 -0.373 0.000 2.297 107 Q HA -0.033 4.306 4.340 -0.002 0.000 0.204 107 Q C 1.783 177.479 176.000 -0.507 0.000 0.962 107 Q CA 1.263 56.843 55.803 -0.372 0.000 0.879 107 Q CB -0.062 28.489 28.738 -0.312 0.000 0.947 107 Q HN 0.384 nan 8.270 nan 0.000 0.462 108 I N 1.009 121.114 120.570 -0.775 0.000 2.731 108 I HA -0.111 4.058 4.170 -0.002 0.000 0.260 108 I C 2.037 177.679 176.117 -0.791 0.000 1.138 108 I CA 1.116 61.846 61.300 -0.949 0.000 1.461 108 I CB -0.613 36.492 38.000 -1.492 0.000 1.128 108 I HN 0.449 nan 8.210 nan 0.000 0.438 109 K N 0.444 120.299 120.400 -0.908 0.000 2.103 109 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 109 K C 0.737 177.111 176.600 -0.376 0.000 1.048 109 K CA 1.748 57.565 56.287 -0.784 0.000 0.930 109 K CB -0.318 31.600 32.500 -0.971 0.000 0.716 109 K HN 0.244 nan 8.250 nan 0.000 0.444 110 D N -0.036 120.185 120.400 -0.299 0.000 2.360 110 D HA -0.025 4.614 4.640 -0.002 0.000 0.210 110 D C 0.332 176.544 176.300 -0.148 0.000 1.047 110 D CA 0.101 53.992 54.000 -0.181 0.000 0.854 110 D CB -0.225 40.476 40.800 -0.165 0.000 0.936 110 D HN 0.280 nan 8.370 nan 0.000 0.514 111 H N 1.333 120.254 119.070 -0.248 0.000 2.928 111 H HA 0.023 4.578 4.556 -0.002 0.000 0.338 111 H C 1.202 176.458 175.328 -0.120 0.000 1.047 111 H CA 0.469 56.400 56.048 -0.195 0.000 1.435 111 H CB 1.389 30.999 29.762 -0.253 0.000 1.428 111 H HN -0.162 nan 8.280 nan 0.000 0.590 112 S N 2.365 117.884 115.700 -0.302 0.000 2.400 112 S HA -0.172 4.297 4.470 -0.002 0.000 0.232 112 S C 1.965 176.613 174.600 0.080 0.000 1.025 112 S CA 1.602 59.734 58.200 -0.113 0.000 0.993 112 S CB -0.049 63.024 63.200 -0.212 0.000 0.808 112 S HN 0.793 nan 8.310 nan 0.000 0.478 113 S N -0.115 115.777 115.700 0.321 0.000 2.593 113 S HA 0.281 4.750 4.470 -0.002 0.000 0.217 113 S C 0.371 175.098 174.600 0.211 0.000 0.966 113 S CA -0.286 58.056 58.200 0.236 0.000 0.914 113 S CB -0.069 63.331 63.200 0.333 0.000 0.776 113 S HN 0.265 nan 8.310 nan 0.000 0.523 114 I N 2.401 123.083 120.570 0.187 0.000 2.339 114 I HA 0.414 4.583 4.170 -0.002 0.000 0.290 114 I C -0.026 176.174 176.117 0.139 0.000 0.994 114 I CA -0.415 60.980 61.300 0.159 0.000 1.191 114 I CB 1.391 39.374 38.000 -0.029 0.000 1.343 114 I HN 0.317 nan 8.210 nan 0.000 0.458 115 E N 6.986 127.314 120.200 0.214 0.000 2.035 115 E HA 0.275 4.624 4.350 -0.002 0.000 0.271 115 E C -0.683 176.068 176.600 0.250 0.000 0.953 115 E CA -0.747 55.765 56.400 0.187 0.000 0.777 115 E CB 0.858 30.662 29.700 0.174 0.000 1.104 115 E HN 0.324 nan 8.360 nan 0.000 0.408 116 I N 4.654 125.346 120.570 0.203 0.000 2.505 116 I HA -0.039 4.130 4.170 -0.002 0.000 0.287 116 I C 1.265 177.518 176.117 0.226 0.000 1.104 116 I CA 0.780 62.232 61.300 0.254 0.000 1.387 116 I CB 0.676 38.792 38.000 0.193 0.000 1.404 116 I HN 0.790 nan 8.210 nan 0.000 0.528 117 E N 6.278 126.635 120.200 0.262 0.000 2.162 117 E HA 0.031 4.380 4.350 -0.002 0.000 0.193 117 E C -0.246 176.461 176.600 0.179 0.000 0.953 117 E CA 0.239 56.755 56.400 0.194 0.000 0.849 117 E CB 0.596 30.405 29.700 0.181 0.000 0.810 117 E HN 0.436 nan 8.360 nan 0.000 0.470 118 L N 1.452 122.807 121.223 0.220 0.000 2.482 118 L HA 0.484 4.823 4.340 -0.002 0.000 0.269 118 L C -2.842 174.175 176.870 0.245 0.000 0.967 118 L CA -2.314 52.642 54.840 0.194 0.000 0.851 118 L CB 2.123 44.283 42.059 0.170 0.000 1.242 118 L HN -0.177 nan 8.230 nan 0.000 0.404 119 P HA 0.046 nan 4.420 nan 0.000 0.265 119 P C -0.877 176.513 177.300 0.150 0.000 1.193 119 P CA 0.080 63.333 63.100 0.254 0.000 0.765 119 P CB 0.133 31.954 31.700 0.202 0.000 0.823 120 F N 3.955 123.735 119.950 -0.283 0.000 2.519 120 F HA 0.314 4.840 4.527 -0.002 0.000 0.381 120 F C 0.272 175.928 175.800 -0.239 0.000 1.076 120 F CA 0.208 57.916 58.000 -0.486 0.000 1.095 120 F CB -0.868 37.319 39.000 -1.355 0.000 1.046 120 F HN 0.350 nan 8.300 nan 0.000 0.559 121 A N 5.099 127.670 122.820 -0.415 0.000 2.594 121 A HA 0.403 4.722 4.320 -0.002 0.000 0.295 121 A C -1.048 176.354 177.584 -0.303 0.000 1.071 121 A CA -1.093 50.746 52.037 -0.329 0.000 0.685 121 A CB 0.791 19.721 19.000 -0.118 0.000 1.285 121 A HN 0.514 nan 8.150 nan 0.000 0.405 122 D N 1.881 122.136 120.400 -0.241 0.000 2.548 122 D HA 0.141 4.780 4.640 -0.002 0.000 0.231 122 D C -0.245 176.011 176.300 -0.074 0.000 1.142 122 D CA 0.820 54.727 54.000 -0.155 0.000 0.866 122 D CB 0.567 41.298 40.800 -0.115 0.000 1.190 122 D HN 0.359 nan 8.370 nan 0.000 0.469 123 Q N 1.142 120.916 119.800 -0.043 0.000 2.274 123 Q HA 0.123 4.462 4.340 -0.002 0.000 0.260 123 Q C 0.676 176.697 176.000 0.034 0.000 0.974 123 Q CA -0.810 55.011 55.803 0.030 0.000 0.876 123 Q CB 1.381 30.162 28.738 0.071 0.000 1.297 123 Q HN 0.393 nan 8.270 nan 0.000 0.446 124 F N 1.357 121.232 119.950 -0.125 0.000 2.087 124 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 124 F C 1.070 176.635 175.800 -0.391 0.000 1.100 124 F CA 1.804 59.617 58.000 -0.311 0.000 1.226 124 F CB 0.042 38.781 39.000 -0.435 0.000 0.983 124 F HN 0.624 nan 8.300 nan 0.000 0.479 125 W N 0.728 121.970 121.300 -0.096 0.000 3.180 125 W HA 0.384 5.043 4.660 -0.002 0.000 0.254 125 W C 0.741 177.151 176.519 -0.182 0.000 1.318 125 W CA 0.752 57.973 57.345 -0.207 0.000 1.608 125 W CB -0.311 29.101 29.460 -0.080 0.000 1.124 125 W HN 0.324 nan 8.180 nan 0.000 0.694 126 G N -0.150 108.642 108.800 -0.014 0.000 2.697 126 G HA2 0.418 4.377 3.960 -0.002 0.000 0.684 126 G HA3 0.418 4.377 3.960 -0.002 0.000 0.684 126 G C -0.159 174.700 174.900 -0.067 0.000 1.274 126 G CA -0.821 44.247 45.100 -0.052 0.000 0.806 126 G HN 0.863 nan 8.290 nan 0.000 0.644 127 G N 0.814 109.536 108.800 -0.131 0.000 2.582 127 G HA2 0.340 4.299 3.960 -0.002 0.000 0.222 127 G HA3 0.340 4.299 3.960 -0.002 0.000 0.222 127 G C -0.305 174.495 174.900 -0.166 0.000 1.311 127 G CA 0.356 45.338 45.100 -0.197 0.000 0.915 127 G HN 1.205 nan 8.290 nan 0.000 0.528 131 V N 0.884 121.011 119.914 0.354 0.000 2.841 131 V HA 0.912 5.031 4.120 -0.002 0.000 0.310 131 V C -0.695 175.640 176.094 0.402 0.000 1.090 131 V CA -0.740 61.709 62.300 0.249 0.000 0.930 131 V CB 1.333 33.259 31.823 0.171 0.000 1.014 131 V HN 1.376 nan 8.190 nan 0.000 0.425 132 F N 0.353 120.491 119.950 0.313 0.000 2.719 132 F HA 0.799 5.325 4.527 -0.002 0.000 0.309 132 F C -0.852 175.189 175.800 0.401 0.000 1.138 132 F CA -0.741 57.446 58.000 0.311 0.000 0.943 132 F CB 1.660 40.832 39.000 0.286 0.000 1.304 132 F HN 0.271 nan 8.300 nan 0.000 0.445 133 T N 1.884 116.770 114.554 0.554 0.000 2.809 133 T HA 0.430 4.779 4.350 -0.002 0.000 0.284 133 T C -0.863 174.187 174.700 0.584 0.000 0.992 133 T CA -0.544 61.839 62.100 0.473 0.000 0.957 133 T CB 1.165 70.200 68.868 0.279 0.000 0.942 133 T HN 0.815 nan 8.240 nan 0.000 0.439 134 D N 1.723 122.573 120.400 0.750 0.000 2.414 134 D HA 0.154 4.793 4.640 -0.002 0.000 0.259 134 D C 1.262 177.759 176.300 0.328 0.000 1.269 134 D CA -0.742 53.675 54.000 0.694 0.000 1.028 134 D CB 0.724 42.173 40.800 1.082 0.000 1.093 134 D HN 0.520 nan 8.370 nan 0.000 0.545 135 K N -1.251 119.182 120.400 0.056 0.000 2.432 135 K HA -0.098 4.221 4.320 -0.002 0.000 0.196 135 K C 1.059 177.426 176.600 -0.388 0.000 1.038 135 K CA 0.661 56.798 56.287 -0.250 0.000 0.986 135 K CB -0.413 31.786 32.500 -0.502 0.000 0.782 135 K HN 0.337 nan 8.250 nan 0.000 0.485 136 Y N 1.036 121.350 120.300 0.024 0.000 2.561 136 Y HA 0.159 4.708 4.550 -0.001 0.000 0.291 136 Y C 1.661 177.667 175.900 0.177 0.000 1.141 136 Y CA 0.650 58.830 58.100 0.133 0.000 1.303 136 Y CB 0.255 38.902 38.460 0.312 0.000 1.015 136 Y HN 0.416 nan 8.280 nan 0.000 0.547 137 G N -0.512 108.449 108.800 0.268 0.000 2.159 137 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.227 137 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.227 137 G C -0.202 174.812 174.900 0.190 0.000 0.986 137 G CA 0.028 45.248 45.100 0.200 0.000 0.651 137 G HN 0.101 nan 8.290 nan 0.000 0.523 138 V N 1.145 121.227 119.914 0.280 0.000 2.508 138 V HA 0.433 4.552 4.120 -0.002 0.000 0.281 138 V C 1.050 177.142 176.094 -0.003 0.000 1.041 138 V CA -0.168 62.171 62.300 0.066 0.000 1.016 138 V CB 1.325 33.173 31.823 0.043 0.000 0.984 138 V HN 0.468 nan 8.190 nan 0.000 0.478 139 R N 3.904 124.310 120.500 -0.156 0.000 2.202 139 R HA 0.354 4.693 4.340 -0.002 0.000 0.334 139 R C -1.116 175.009 176.300 -0.291 0.000 1.036 139 R CA -0.331 55.712 56.100 -0.095 0.000 0.878 139 R CB 0.569 30.846 30.300 -0.038 0.000 1.067 139 R HN 0.698 nan 8.270 nan 0.000 0.457 143 H N 1.761 121.024 119.070 0.323 0.000 2.727 143 H HA 0.680 5.235 4.556 -0.002 0.000 0.330 143 H C -0.296 175.042 175.328 0.016 0.000 0.986 143 H CA -0.168 55.998 56.048 0.197 0.000 1.251 143 H CB 2.103 31.929 29.762 0.107 0.000 1.493 143 H HN 0.636 nan 8.280 nan 0.000 0.515 144 G N 4.357 112.853 108.800 -0.508 0.000 2.384 144 G HA2 0.368 4.327 3.960 -0.002 0.000 0.316 144 G HA3 0.368 4.327 3.960 -0.002 0.000 0.316 144 G C -0.929 173.444 174.900 -0.877 0.000 1.160 144 G CA -0.614 43.812 45.100 -1.122 0.000 0.936 144 G HN 0.635 nan 8.290 nan 0.000 0.455 145 Q N 0.909 120.213 119.800 -0.827 0.000 2.274 145 Q HA 0.237 4.576 4.340 -0.002 0.000 0.260 145 Q C -1.207 174.401 176.000 -0.654 0.000 0.974 145 Q CA -0.779 54.576 55.803 -0.748 0.000 0.876 145 Q CB 2.528 30.742 28.738 -0.874 0.000 1.297 145 Q HN 0.566 nan 8.270 nan 0.000 0.446 146 D N 1.991 122.075 120.400 -0.527 0.000 2.329 146 D HA 0.191 4.830 4.640 -0.002 0.000 0.232 146 D C -1.190 174.887 176.300 -0.372 0.000 1.088 146 D CA -0.033 53.763 54.000 -0.341 0.000 0.835 146 D CB 0.380 41.068 40.800 -0.186 0.000 1.078 146 D HN 0.339 nan 8.370 nan 0.000 0.495 147 Y N 0.000 120.272 120.300 -0.046 0.000 2.660 147 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 147 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 147 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 147 Y HN 0.000 nan 8.280 nan 0.000 0.758