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 2esp_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMALKRIHK ELNDLARDPP AQCSAGPVGD DMFHWQATIM GPNDSPYQGG DATA SEQUENCE VFFLTIHFPT DYPFKPPKVA FTTRIYHPNI NSNGSICLDA LRSQWSPALT DATA SEQUENCE ISKVLLSICS LLCDPNPDDP LVPEIARIYK TDREKYNRIA REWTQKYAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 175.012 174.900 0.187 0.000 0.946 -1 G CA 0.000 45.180 45.100 0.133 0.000 0.502 0 A N -0.797 122.106 122.820 0.138 0.000 1.972 0 A HA 0.101 4.421 4.320 0.000 0.000 0.219 0 A C 2.327 179.994 177.584 0.139 0.000 1.169 0 A CA 2.738 54.856 52.037 0.135 0.000 0.635 0 A CB -0.512 18.546 19.000 0.095 0.000 0.810 0 A HN 1.045 nan 8.150 nan 0.000 0.446 1 M N 0.380 120.066 119.600 0.142 0.000 2.086 1 M HA -0.038 4.443 4.480 0.000 0.000 0.261 1 M C 2.136 178.529 176.300 0.154 0.000 1.067 1 M CA 1.993 57.383 55.300 0.150 0.000 1.116 1 M CB -0.586 32.126 32.600 0.188 0.000 1.348 1 M HN 0.333 nan 8.290 nan 0.000 0.407 2 A N -0.148 122.792 122.820 0.199 0.000 1.902 2 A HA -0.121 4.199 4.320 0.000 0.000 0.217 2 A C 2.156 179.751 177.584 0.017 0.000 1.181 2 A CA 1.845 53.993 52.037 0.185 0.000 0.623 2 A CB -1.228 17.985 19.000 0.356 0.000 0.818 2 A HN 0.595 nan 8.150 nan 0.000 0.443 3 L N 0.014 121.295 121.223 0.097 0.000 2.046 3 L HA -0.132 4.209 4.340 0.000 0.000 0.208 3 L C 2.333 179.250 176.870 0.079 0.000 1.077 3 L CA 2.590 57.435 54.840 0.010 0.000 0.747 3 L CB -0.476 41.706 42.059 0.206 0.000 0.896 3 L HN 0.480 nan 8.230 nan 0.000 0.432 4 K N -0.743 119.722 120.400 0.109 0.000 2.057 4 K HA -0.264 4.056 4.320 0.000 0.000 0.207 4 K C 2.384 179.029 176.600 0.075 0.000 1.049 4 K CA 1.522 57.872 56.287 0.106 0.000 0.931 4 K CB -0.131 32.417 32.500 0.080 0.000 0.714 4 K HN 0.148 nan 8.250 nan 0.000 0.440 5 R N 1.217 121.739 120.500 0.037 0.000 2.092 5 R HA 0.004 4.345 4.340 0.000 0.000 0.231 5 R C 2.004 178.294 176.300 -0.016 0.000 1.119 5 R CA 1.373 57.486 56.100 0.022 0.000 0.970 5 R CB -0.485 29.820 30.300 0.008 0.000 0.864 5 R HN 0.324 nan 8.270 nan 0.000 0.440 6 I N -0.151 120.311 120.570 -0.181 0.000 2.252 6 I HA -0.280 3.890 4.170 0.000 0.000 0.245 6 I C 2.123 178.152 176.117 -0.148 0.000 1.102 6 I CA 1.272 62.295 61.300 -0.461 0.000 1.385 6 I CB -0.465 36.934 38.000 -1.002 0.000 1.064 6 I HN 0.308 nan 8.210 nan 0.000 0.414 7 H N 0.846 119.875 119.070 -0.068 0.000 2.387 7 H HA -0.187 4.369 4.556 0.000 0.000 0.299 7 H C 2.215 177.563 175.328 0.033 0.000 1.090 7 H CA 1.513 57.565 56.048 0.006 0.000 1.332 7 H CB -0.079 29.678 29.762 -0.009 0.000 1.386 7 H HN 0.303 nan 8.280 nan 0.000 0.516 8 K N 1.114 121.601 120.400 0.146 0.000 2.057 8 K HA -0.134 4.186 4.320 0.000 0.000 0.207 8 K C 1.926 178.593 176.600 0.111 0.000 1.049 8 K CA 1.310 57.658 56.287 0.102 0.000 0.931 8 K CB 0.154 32.695 32.500 0.069 0.000 0.714 8 K HN 0.327 nan 8.250 nan 0.000 0.440 9 E N 0.504 120.780 120.200 0.128 0.000 2.106 9 E HA -0.196 4.154 4.350 0.000 0.000 0.192 9 E C 1.994 178.754 176.600 0.267 0.000 0.984 9 E CA 0.854 57.364 56.400 0.184 0.000 0.806 9 E CB -0.074 29.736 29.700 0.184 0.000 0.750 9 E HN 0.189 nan 8.360 nan 0.000 0.458 10 L N 1.896 123.302 121.223 0.306 0.000 2.042 10 L HA -0.181 4.159 4.340 0.000 0.000 0.210 10 L C 1.599 178.513 176.870 0.073 0.000 1.076 10 L CA 1.699 56.636 54.840 0.162 0.000 0.749 10 L CB -0.441 41.640 42.059 0.037 0.000 0.893 10 L HN 0.024 nan 8.230 nan 0.000 0.432 11 N N -0.189 118.565 118.700 0.089 0.000 2.188 11 N HA -0.151 4.590 4.740 0.000 0.000 0.184 11 N C 1.460 177.002 175.510 0.053 0.000 1.018 11 N CA 1.352 54.437 53.050 0.057 0.000 0.858 11 N CB -0.379 38.143 38.487 0.059 0.000 0.989 11 N HN 0.412 nan 8.380 nan 0.000 0.426 12 D N 0.979 121.423 120.400 0.074 0.000 2.097 12 D HA -0.084 4.556 4.640 0.000 0.000 0.195 12 D C 2.176 178.512 176.300 0.061 0.000 0.989 12 D CA 0.549 54.588 54.000 0.065 0.000 0.827 12 D CB -0.314 40.534 40.800 0.081 0.000 0.966 12 D HN 0.209 nan 8.370 nan 0.000 0.456 13 L N 0.631 121.901 121.223 0.078 0.000 2.083 13 L HA -0.158 4.182 4.340 0.000 0.000 0.209 13 L C 2.500 179.384 176.870 0.024 0.000 1.083 13 L CA 1.202 56.078 54.840 0.060 0.000 0.752 13 L CB -0.318 41.788 42.059 0.078 0.000 0.899 13 L HN -0.023 nan 8.230 nan 0.000 0.433 14 A N -0.117 122.710 122.820 0.012 0.000 1.898 14 A HA -0.222 4.098 4.320 0.000 0.000 0.216 14 A C 2.445 180.032 177.584 0.005 0.000 1.181 14 A CA 1.661 53.696 52.037 -0.003 0.000 0.620 14 A CB -0.519 18.475 19.000 -0.010 0.000 0.819 14 A HN 0.382 nan 8.150 nan 0.000 0.442 15 R N -0.557 119.951 120.500 0.014 0.000 2.119 15 R HA -0.050 4.290 4.340 0.000 0.000 0.222 15 R C -0.634 175.674 176.300 0.014 0.000 1.088 15 R CA 1.404 57.512 56.100 0.013 0.000 0.984 15 R CB 0.071 30.381 30.300 0.017 0.000 0.884 15 R HN 0.325 nan 8.270 nan 0.000 0.447 16 D N 2.207 122.619 120.400 0.019 0.000 2.443 16 D HA 0.216 4.856 4.640 0.000 0.000 0.281 16 D C -2.541 173.771 176.300 0.020 0.000 1.210 16 D CA -1.366 52.645 54.000 0.019 0.000 0.875 16 D CB 1.736 42.549 40.800 0.021 0.000 1.125 16 D HN 0.233 nan 8.370 nan 0.000 0.503 17 P HA 0.124 nan 4.420 nan 0.000 0.265 17 P C -2.240 175.069 177.300 0.015 0.000 1.222 17 P CA -0.754 62.352 63.100 0.011 0.000 0.767 17 P CB 0.356 32.059 31.700 0.004 0.000 0.801 18 P HA 0.072 nan 4.420 nan 0.000 0.278 18 P C -0.362 176.948 177.300 0.017 0.000 1.268 18 P CA -0.081 63.032 63.100 0.021 0.000 0.813 18 P CB 0.239 31.954 31.700 0.025 0.000 1.180 19 A N -0.184 122.649 122.820 0.021 0.000 2.260 19 A HA 0.356 4.677 4.320 0.000 0.000 0.314 19 A C 0.143 177.741 177.584 0.024 0.000 1.257 19 A CA -0.207 51.844 52.037 0.022 0.000 0.871 19 A CB -0.030 18.985 19.000 0.026 0.000 1.166 19 A HN 0.633 nan 8.150 nan 0.000 0.522 20 Q N -0.927 118.885 119.800 0.019 0.000 2.393 20 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 20 Q C 0.028 176.034 176.000 0.009 0.000 0.653 20 Q CA 1.139 56.955 55.803 0.022 0.000 1.331 20 Q CB -2.716 26.047 28.738 0.042 0.000 1.349 20 Q HN 1.349 nan 8.270 nan 0.000 0.824 21 C N -1.473 117.828 119.300 0.001 0.000 3.080 21 C HA 0.958 5.418 4.460 0.000 0.000 0.307 21 C C 0.247 175.226 174.990 -0.019 0.000 1.311 21 C CA -0.091 58.917 59.018 -0.016 0.000 1.533 21 C CB 2.117 29.853 27.740 -0.007 0.000 1.970 21 C HN 0.425 nan 8.230 nan 0.000 0.467 22 S N 0.306 115.985 115.700 -0.036 0.000 2.607 22 S HA 0.974 5.444 4.470 0.000 0.000 0.273 22 S C -0.888 173.702 174.600 -0.016 0.000 1.148 22 S CA 0.057 58.238 58.200 -0.032 0.000 0.833 22 S CB 1.556 64.722 63.200 -0.057 0.000 1.130 22 S HN 2.726 nan 8.310 nan 0.000 0.470 23 A N -0.182 122.627 122.820 -0.017 0.000 2.594 23 A HA 0.972 5.292 4.320 0.000 0.000 0.296 23 A C -0.156 177.270 177.584 -0.263 0.000 1.056 23 A CA -0.201 51.848 52.037 0.020 0.000 0.693 23 A CB 0.773 19.939 19.000 0.276 0.000 1.278 23 A HN 2.424 nan 8.150 nan 0.000 0.408 24 G N -0.060 108.444 108.800 -0.493 0.000 2.322 24 G HA2 0.605 4.565 3.960 0.000 0.000 0.295 24 G HA3 0.605 4.565 3.960 0.000 0.000 0.295 24 G C -3.607 170.639 174.900 -1.090 0.000 1.369 24 G CA -0.714 43.615 45.100 -1.285 0.000 0.821 24 G HN 0.557 nan 8.290 nan 0.000 0.536 25 P HA 0.241 nan 4.420 nan 0.000 0.265 25 P C 0.271 177.405 177.300 -0.277 0.000 1.187 25 P CA -0.199 62.585 63.100 -0.527 0.000 0.766 25 P CB 0.817 32.318 31.700 -0.332 0.000 0.820 26 V N 4.274 124.068 119.914 -0.201 0.000 2.364 26 V HA 0.335 4.455 4.120 0.000 0.000 0.252 26 V C 1.421 177.462 176.094 -0.088 0.000 1.075 26 V CA 1.243 63.416 62.300 -0.212 0.000 1.033 26 V CB -0.811 30.722 31.823 -0.484 0.000 1.116 26 V HN 1.057 nan 8.190 nan 0.000 0.488 27 G N 5.075 113.829 108.800 -0.076 0.000 2.536 27 G HA2 -0.257 3.703 3.960 0.000 0.000 0.277 27 G HA3 -0.257 3.703 3.960 0.000 0.000 0.277 27 G C 0.309 175.197 174.900 -0.019 0.000 1.155 27 G CA 0.383 45.462 45.100 -0.034 0.000 0.960 27 G HN 0.569 nan 8.290 nan 0.000 0.544 28 D N 1.440 121.852 120.400 0.020 0.000 2.395 28 D HA 0.235 4.875 4.640 0.000 0.000 0.213 28 D C 0.105 176.455 176.300 0.084 0.000 1.110 28 D CA 0.251 54.275 54.000 0.040 0.000 0.835 28 D CB 0.397 41.224 40.800 0.045 0.000 0.965 28 D HN 0.320 nan 8.370 nan 0.000 0.505 29 D N 1.216 121.683 120.400 0.111 0.000 2.380 29 D HA 0.043 4.683 4.640 0.000 0.000 0.230 29 D C 1.336 177.790 176.300 0.257 0.000 1.154 29 D CA -0.252 53.871 54.000 0.206 0.000 0.859 29 D CB 0.762 41.706 40.800 0.241 0.000 1.045 29 D HN -0.244 nan 8.370 nan 0.000 0.495 30 M N 3.016 122.760 119.600 0.240 0.000 2.460 30 M HA -0.055 4.426 4.480 0.000 0.000 0.263 30 M C 0.924 177.313 176.300 0.148 0.000 1.071 30 M CA 0.695 56.069 55.300 0.123 0.000 1.096 30 M CB -0.482 32.016 32.600 -0.170 0.000 1.408 30 M HN 0.407 nan 8.290 nan 0.000 0.463 31 F N -1.904 118.203 119.950 0.261 0.000 2.727 31 F HA 0.098 4.625 4.527 0.001 0.000 0.302 31 F C 1.105 177.217 175.800 0.521 0.000 1.097 31 F CA 0.000 58.183 58.000 0.305 0.000 1.330 31 F CB 0.089 39.214 39.000 0.209 0.000 1.084 31 F HN 0.154 nan 8.300 nan 0.000 0.578 32 H N -0.295 119.094 119.070 0.533 0.000 2.646 32 H HA 0.199 4.756 4.556 0.001 0.000 0.328 32 H C -1.248 174.392 175.328 0.521 0.000 0.998 32 H CA -0.856 55.436 56.048 0.406 0.000 1.225 32 H CB 0.730 30.628 29.762 0.226 0.000 1.457 32 H HN -0.046 nan 8.280 nan 0.000 0.505 33 W N 2.935 124.320 121.300 0.140 0.000 2.736 33 W HA 0.327 4.987 4.660 0.001 0.000 0.355 33 W C -0.240 176.213 176.519 -0.111 0.000 1.102 33 W CA -0.691 56.633 57.345 -0.036 0.000 1.164 33 W CB 1.418 30.916 29.460 0.064 0.000 1.422 33 W HN 0.568 nan 8.180 nan 0.000 0.572 34 Q N 1.173 121.031 119.800 0.098 0.000 2.297 34 Q HA 0.799 5.139 4.340 0.000 0.000 0.268 34 Q C -1.172 174.887 176.000 0.098 0.000 1.045 34 Q CA -0.592 55.260 55.803 0.082 0.000 0.861 34 Q CB 2.197 30.962 28.738 0.046 0.000 1.344 34 Q HN 0.563 nan 8.270 nan 0.000 0.452 35 A N 1.036 123.893 122.820 0.061 0.000 2.515 35 A HA 0.781 5.101 4.320 0.000 0.000 0.296 35 A C -1.046 176.466 177.584 -0.121 0.000 1.094 35 A CA -0.373 51.659 52.037 -0.009 0.000 0.718 35 A CB 1.985 20.976 19.000 -0.016 0.000 1.307 35 A HN 0.763 nan 8.150 nan 0.000 0.408 36 T N -1.171 113.269 114.554 -0.189 0.000 2.900 36 T HA 0.769 5.119 4.350 0.000 0.000 0.295 36 T C -0.808 173.778 174.700 -0.190 0.000 1.044 36 T CA -0.428 61.460 62.100 -0.354 0.000 0.995 36 T CB 0.956 69.490 68.868 -0.558 0.000 1.072 36 T HN 0.546 nan 8.240 nan 0.000 0.473 37 I N 2.618 123.111 120.570 -0.129 0.000 2.499 37 I HA 0.343 4.514 4.170 0.000 0.000 0.288 37 I C -0.049 176.141 176.117 0.121 0.000 1.048 37 I CA -1.061 60.239 61.300 -0.000 0.000 1.062 37 I CB 2.198 40.211 38.000 0.021 0.000 1.238 37 I HN 0.547 nan 8.210 nan 0.000 0.426 38 M N 4.132 123.791 119.600 0.098 0.000 2.211 38 M HA 0.281 4.761 4.480 0.000 0.000 0.356 38 M C 0.848 177.306 176.300 0.263 0.000 1.216 38 M CA -0.171 55.222 55.300 0.155 0.000 1.134 38 M CB 0.861 33.513 32.600 0.086 0.000 1.564 38 M HN 0.690 nan 8.290 nan 0.000 0.463 39 G N 3.795 112.847 108.800 0.420 0.000 2.265 39 G HA2 0.220 4.180 3.960 0.000 0.000 0.240 39 G HA3 0.220 4.180 3.960 0.000 0.000 0.240 39 G C -2.733 172.332 174.900 0.275 0.000 1.270 39 G CA -0.853 44.514 45.100 0.445 0.000 0.901 39 G HN 0.349 nan 8.290 nan 0.000 0.507 40 P HA 0.021 nan 4.420 nan 0.000 0.268 40 P C 0.107 177.502 177.300 0.159 0.000 1.205 40 P CA -0.399 62.804 63.100 0.172 0.000 0.771 40 P CB 0.620 32.418 31.700 0.163 0.000 0.858 41 N N 2.741 121.510 118.700 0.116 0.000 2.441 41 N HA -0.031 4.709 4.740 0.000 0.000 0.251 41 N C 0.376 175.939 175.510 0.087 0.000 1.242 41 N CA 0.710 53.816 53.050 0.094 0.000 0.898 41 N CB -0.345 38.184 38.487 0.070 0.000 1.100 41 N HN 0.478 nan 8.380 nan 0.000 0.443 42 D N -2.011 118.432 120.400 0.072 0.000 3.059 42 D HA -0.161 4.479 4.640 0.000 0.000 0.220 42 D C -0.345 175.996 176.300 0.068 0.000 1.169 42 D CA 0.996 55.031 54.000 0.059 0.000 0.902 42 D CB -1.514 39.317 40.800 0.053 0.000 1.116 42 D HN 0.562 nan 8.370 nan 0.000 0.417 43 S N -1.564 114.186 115.700 0.084 0.000 2.648 43 S HA 0.700 5.171 4.470 0.000 0.000 0.305 43 S C -2.140 172.441 174.600 -0.031 0.000 1.094 43 S CA -1.151 57.091 58.200 0.070 0.000 0.983 43 S CB 3.203 66.518 63.200 0.192 0.000 1.101 43 S HN -0.290 nan 8.310 nan 0.000 0.514 44 P HA 0.045 nan 4.420 nan 0.000 0.234 44 P C 0.190 177.305 177.300 -0.308 0.000 1.167 44 P CA 0.920 63.825 63.100 -0.326 0.000 0.763 44 P CB -0.399 31.001 31.700 -0.499 0.000 0.835 45 Y N -0.859 119.538 120.300 0.162 0.000 2.466 45 Y HA 0.152 4.702 4.550 0.000 0.000 0.272 45 Y C 1.541 177.607 175.900 0.277 0.000 1.169 45 Y CA -0.609 57.652 58.100 0.269 0.000 1.285 45 Y CB -0.418 38.164 38.460 0.203 0.000 1.078 45 Y HN -0.011 nan 8.280 nan 0.000 0.523 46 Q N 0.898 120.854 119.800 0.260 0.000 2.304 46 Q HA 0.182 4.522 4.340 0.000 0.000 0.301 46 Q C 1.267 177.377 176.000 0.182 0.000 1.063 46 Q CA 1.345 57.269 55.803 0.201 0.000 0.947 46 Q CB 0.390 29.201 28.738 0.122 0.000 1.201 46 Q HN 0.682 nan 8.270 nan 0.000 0.389 47 G N 2.326 111.221 108.800 0.158 0.000 2.241 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 47 G C 0.333 175.289 174.900 0.094 0.000 0.998 47 G CA -0.113 45.051 45.100 0.107 0.000 0.621 47 G HN 0.993 nan 8.290 nan 0.000 0.519 48 G N -0.855 108.040 108.800 0.158 0.000 2.537 48 G HA2 0.624 4.585 3.960 0.000 0.000 0.273 48 G HA3 0.624 4.585 3.960 0.000 0.000 0.273 48 G C -0.539 174.289 174.900 -0.120 0.000 1.189 48 G CA 0.243 45.324 45.100 -0.031 0.000 0.881 48 G HN 1.045 nan 8.290 nan 0.000 0.535 49 V N 0.739 120.421 119.914 -0.387 0.000 2.531 49 V HA 0.465 4.586 4.120 0.000 0.000 0.301 49 V C -1.122 174.666 176.094 -0.510 0.000 1.034 49 V CA -0.544 61.584 62.300 -0.287 0.000 0.865 49 V CB 1.291 33.016 31.823 -0.163 0.000 0.995 49 V HN 0.562 nan 8.190 nan 0.000 0.424 50 F N 4.262 124.191 119.950 -0.036 0.000 2.458 50 F HA 0.680 5.207 4.527 0.000 0.000 0.336 50 F C -0.218 175.482 175.800 -0.166 0.000 1.114 50 F CA -0.558 57.492 58.000 0.085 0.000 0.987 50 F CB 1.474 40.634 39.000 0.266 0.000 1.130 50 F HN 0.282 nan 8.300 nan 0.000 0.458 51 F N 3.147 123.169 119.950 0.120 0.000 2.397 51 F HA 0.707 5.234 4.527 0.000 0.000 0.331 51 F C -0.416 175.320 175.800 -0.106 0.000 1.090 51 F CA -0.710 57.291 58.000 0.001 0.000 1.065 51 F CB 1.296 40.304 39.000 0.013 0.000 1.184 51 F HN 0.128 nan 8.300 nan 0.000 0.499 52 L N 0.715 121.940 121.223 0.004 0.000 2.350 52 L HA 0.708 5.049 4.340 0.000 0.000 0.260 52 L C -0.277 176.607 176.870 0.024 0.000 1.015 52 L CA -0.681 54.088 54.840 -0.119 0.000 0.821 52 L CB 2.495 44.357 42.059 -0.328 0.000 1.370 52 L HN 0.652 nan 8.230 nan 0.000 0.416 53 T N -1.186 113.385 114.554 0.027 0.000 2.887 53 T HA 0.881 5.231 4.350 0.000 0.000 0.288 53 T C -0.580 174.145 174.700 0.041 0.000 1.021 53 T CA -0.521 61.644 62.100 0.108 0.000 1.000 53 T CB 1.287 70.252 68.868 0.161 0.000 1.034 53 T HN 0.376 nan 8.240 nan 0.000 0.467 54 I N 2.099 122.721 120.570 0.087 0.000 2.533 54 I HA 0.363 4.533 4.170 0.000 0.000 0.290 54 I C -0.563 175.515 176.117 -0.065 0.000 1.056 54 I CA -0.839 60.384 61.300 -0.128 0.000 1.057 54 I CB 2.282 40.105 38.000 -0.295 0.000 1.240 54 I HN 0.777 nan 8.210 nan 0.000 0.423 55 H N 6.495 125.363 119.070 -0.337 0.000 2.727 55 H HA 0.456 5.013 4.556 0.000 0.000 0.330 55 H C -1.533 173.569 175.328 -0.376 0.000 0.986 55 H CA -0.716 55.198 56.048 -0.223 0.000 1.251 55 H CB 1.252 30.927 29.762 -0.145 0.000 1.493 55 H HN 0.363 nan 8.280 nan 0.000 0.515 56 F N 6.478 126.219 119.950 -0.347 0.000 2.396 56 F HA 0.251 4.778 4.527 0.000 0.000 0.343 56 F C -1.704 173.904 175.800 -0.320 0.000 1.104 56 F CA -1.861 55.858 58.000 -0.470 0.000 1.161 56 F CB 0.769 39.392 39.000 -0.627 0.000 1.146 56 F HN 0.469 nan 8.300 nan 0.000 0.522 57 P HA 0.082 nan 4.420 nan 0.000 0.276 57 P C 0.467 177.873 177.300 0.177 0.000 1.252 57 P CA -0.300 62.773 63.100 -0.044 0.000 0.802 57 P CB 0.757 32.431 31.700 -0.044 0.000 1.035 58 T N -3.581 111.014 114.554 0.068 0.000 3.118 58 T HA -0.068 4.282 4.350 0.000 0.000 0.260 58 T C 0.533 175.351 174.700 0.197 0.000 1.139 58 T CA 0.730 62.898 62.100 0.113 0.000 1.085 58 T CB -0.881 67.946 68.868 -0.069 0.000 0.934 58 T HN 0.423 nan 8.240 nan 0.000 0.518 59 D N -0.872 119.643 120.400 0.192 0.000 2.501 59 D HA 0.099 4.739 4.640 0.000 0.000 0.226 59 D C 0.024 176.505 176.300 0.303 0.000 1.198 59 D CA -0.956 53.191 54.000 0.244 0.000 0.830 59 D CB -0.942 39.973 40.800 0.192 0.000 1.014 59 D HN 0.423 nan 8.370 nan 0.000 0.496 60 Y N 2.680 123.057 120.300 0.128 0.000 2.788 60 Y HA 0.102 4.652 4.550 0.000 0.000 0.341 60 Y C -1.416 174.485 175.900 0.002 0.000 1.258 60 Y CA -1.219 56.909 58.100 0.046 0.000 1.503 60 Y CB 0.887 39.369 38.460 0.038 0.000 1.325 60 Y HN -0.081 nan 8.280 nan 0.000 0.614 61 P HA 0.058 nan 4.420 nan 0.000 0.258 61 P C -0.131 176.793 177.300 -0.625 0.000 1.416 61 P CA 0.657 63.004 63.100 -1.255 0.000 0.927 61 P CB -0.334 30.685 31.700 -1.136 0.000 1.444 62 F N 0.022 120.004 119.950 0.054 0.000 2.695 62 F HA 0.297 4.824 4.527 0.000 0.000 0.303 62 F C 1.194 177.096 175.800 0.170 0.000 1.091 62 F CA 0.041 58.136 58.000 0.159 0.000 1.300 62 F CB 0.407 39.450 39.000 0.072 0.000 1.071 62 F HN -0.240 nan 8.300 nan 0.000 0.578 63 K N 0.630 121.112 120.400 0.137 0.000 2.444 63 K HA 0.400 4.721 4.320 0.000 0.000 0.252 63 K C -2.764 173.453 176.600 -0.638 0.000 0.993 63 K CA -2.076 54.142 56.287 -0.115 0.000 0.847 63 K CB 2.130 34.608 32.500 -0.037 0.000 1.340 63 K HN -0.321 nan 8.250 nan 0.000 0.446 64 P HA 0.186 nan 4.420 nan 0.000 0.276 64 P C -2.656 174.185 177.300 -0.765 0.000 1.244 64 P CA -1.471 60.701 63.100 -1.547 0.000 0.801 64 P CB 0.085 31.244 31.700 -0.902 0.000 1.006 65 P HA 0.232 nan 4.420 nan 0.000 0.276 65 P C -0.610 176.425 177.300 -0.441 0.000 1.244 65 P CA -0.239 62.487 63.100 -0.623 0.000 0.801 65 P CB 0.893 32.072 31.700 -0.868 0.000 1.006 66 K N 0.799 120.993 120.400 -0.344 0.000 2.227 66 K HA 0.477 4.797 4.320 0.000 0.000 0.280 66 K C -0.701 175.785 176.600 -0.189 0.000 1.041 66 K CA -0.716 55.453 56.287 -0.197 0.000 0.905 66 K CB 1.084 33.527 32.500 -0.096 0.000 1.068 66 K HN 0.215 nan 8.250 nan 0.000 0.470 67 V N 1.956 121.787 119.914 -0.139 0.000 2.588 67 V HA 0.693 4.813 4.120 0.000 0.000 0.304 67 V C -0.776 175.291 176.094 -0.045 0.000 1.042 67 V CA -0.844 61.386 62.300 -0.118 0.000 0.877 67 V CB 1.660 33.405 31.823 -0.129 0.000 0.996 67 V HN 0.919 nan 8.190 nan 0.000 0.425 68 A N 3.656 126.459 122.820 -0.028 0.000 2.515 68 A HA 0.886 5.206 4.320 0.000 0.000 0.298 68 A C -1.115 176.504 177.584 0.057 0.000 1.059 68 A CA -0.537 51.533 52.037 0.054 0.000 0.698 68 A CB 1.170 20.201 19.000 0.052 0.000 1.289 68 A HN 0.587 nan 8.150 nan 0.000 0.404 69 F N 0.761 120.721 119.950 0.015 0.000 2.459 69 F HA 0.315 4.842 4.527 0.000 0.000 0.346 69 F C 1.986 177.834 175.800 0.081 0.000 1.128 69 F CA 1.319 59.355 58.000 0.060 0.000 1.268 69 F CB 1.622 40.655 39.000 0.056 0.000 1.161 69 F HN 0.702 nan 8.300 nan 0.000 0.583 70 T N -3.170 111.546 114.554 0.271 0.000 2.971 70 T HA 0.110 4.460 4.350 0.000 0.000 0.252 70 T C 0.520 175.358 174.700 0.230 0.000 1.022 70 T CA -0.023 62.197 62.100 0.200 0.000 0.980 70 T CB -0.152 68.796 68.868 0.133 0.000 1.044 70 T HN 0.402 nan 8.240 nan 0.000 0.501 71 T N 3.279 118.060 114.554 0.378 0.000 2.806 71 T HA 0.422 4.773 4.350 0.000 0.000 0.290 71 T C 0.123 175.028 174.700 0.343 0.000 0.966 71 T CA -0.640 61.681 62.100 0.367 0.000 1.060 71 T CB 1.115 70.280 68.868 0.495 0.000 0.927 71 T HN 0.253 nan 8.240 nan 0.000 0.485 72 R N 2.219 122.800 120.500 0.135 0.000 2.623 72 R HA 0.499 4.839 4.340 0.000 0.000 0.271 72 R C -0.248 176.243 176.300 0.319 0.000 1.043 72 R CA -0.006 56.113 56.100 0.031 0.000 1.083 72 R CB 0.408 30.382 30.300 -0.544 0.000 0.974 72 R HN 0.581 nan 8.270 nan 0.000 0.436 73 I N 1.654 122.417 120.570 0.322 0.000 2.827 73 I HA 0.176 4.346 4.170 0.000 0.000 0.298 73 I C -1.613 174.746 176.117 0.403 0.000 1.235 73 I CA -1.056 60.475 61.300 0.384 0.000 1.021 73 I CB 1.910 39.831 38.000 -0.133 0.000 1.259 73 I HN 0.597 nan 8.210 nan 0.000 0.427 74 Y N 7.262 127.711 120.300 0.248 0.000 2.518 74 Y HA 0.471 5.022 4.550 0.000 0.000 0.344 74 Y C -0.866 175.054 175.900 0.032 0.000 0.982 74 Y CA 0.170 58.151 58.100 -0.199 0.000 1.234 74 Y CB 0.046 38.059 38.460 -0.745 0.000 1.114 74 Y HN 0.487 nan 8.280 nan 0.000 0.515 75 H N 6.955 125.883 119.070 -0.237 0.000 3.085 75 H HA 0.237 4.793 4.556 0.000 0.000 0.356 75 H C -2.554 172.654 175.328 -0.201 0.000 1.178 75 H CA -1.940 54.048 56.048 -0.100 0.000 1.214 75 H CB 2.917 32.570 29.762 -0.182 0.000 1.881 75 H HN 0.324 nan 8.280 nan 0.000 0.538 76 P HA 0.003 nan 4.420 nan 0.000 0.221 76 P C 0.059 177.326 177.300 -0.054 0.000 1.150 76 P CA 1.234 64.195 63.100 -0.230 0.000 0.800 76 P CB 0.356 31.840 31.700 -0.361 0.000 0.787 77 N N -1.262 117.553 118.700 0.193 0.000 2.214 77 N HA 0.235 4.975 4.740 0.000 0.000 0.214 77 N C -0.187 175.325 175.510 0.003 0.000 1.132 77 N CA -0.059 53.045 53.050 0.090 0.000 0.856 77 N CB 0.368 38.919 38.487 0.108 0.000 1.020 77 N HN 0.109 nan 8.380 nan 0.000 0.509 78 I N 1.086 121.640 120.570 -0.027 0.000 2.534 78 I HA 0.241 4.411 4.170 0.000 0.000 0.288 78 I C -0.922 175.143 176.117 -0.086 0.000 1.077 78 I CA -1.099 60.114 61.300 -0.145 0.000 1.051 78 I CB 1.565 39.304 38.000 -0.434 0.000 1.234 78 I HN 0.073 nan 8.210 nan 0.000 0.425 79 N N 2.957 121.631 118.700 -0.042 0.000 2.604 79 N HA 0.235 4.976 4.740 0.000 0.000 0.297 79 N C 0.794 176.313 175.510 0.014 0.000 1.266 79 N CA -0.515 52.529 53.050 -0.009 0.000 0.961 79 N CB 0.599 39.085 38.487 -0.001 0.000 1.166 79 N HN 0.490 nan 8.380 nan 0.000 0.601 80 S N -1.406 114.314 115.700 0.034 0.000 2.507 80 S HA -0.041 4.429 4.470 0.000 0.000 0.235 80 S C 0.640 175.254 174.600 0.024 0.000 0.988 80 S CA 0.320 58.543 58.200 0.039 0.000 0.944 80 S CB -0.579 62.649 63.200 0.046 0.000 0.762 80 S HN 0.559 nan 8.310 nan 0.000 0.526 81 N N 1.433 120.148 118.700 0.025 0.000 2.398 81 N HA 0.179 4.919 4.740 0.000 0.000 0.188 81 N C 1.334 176.874 175.510 0.050 0.000 1.122 81 N CA 0.778 53.845 53.050 0.027 0.000 0.866 81 N CB 0.088 38.587 38.487 0.020 0.000 0.970 81 N HN 0.679 nan 8.380 nan 0.000 0.462 82 G N 0.024 108.862 108.800 0.063 0.000 2.162 82 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 82 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 82 G C 0.067 175.044 174.900 0.127 0.000 0.976 82 G CA 0.353 45.529 45.100 0.128 0.000 0.655 82 G HN 0.326 nan 8.290 nan 0.000 0.533 83 S N -0.116 115.621 115.700 0.062 0.000 2.568 83 S HA 0.535 5.005 4.470 0.000 0.000 0.282 83 S C 0.496 175.120 174.600 0.039 0.000 1.338 83 S CA 0.267 58.495 58.200 0.046 0.000 1.045 83 S CB 0.963 64.176 63.200 0.021 0.000 0.873 83 S HN 0.429 nan 8.310 nan 0.000 0.516 84 I N 1.666 122.262 120.570 0.044 0.000 2.436 84 I HA 0.268 4.438 4.170 0.000 0.000 0.289 84 I C -0.351 175.773 176.117 0.012 0.000 1.010 84 I CA -0.496 60.822 61.300 0.031 0.000 1.098 84 I CB 1.580 39.631 38.000 0.085 0.000 1.266 84 I HN 0.563 nan 8.210 nan 0.000 0.434 85 C N 8.343 127.642 119.300 -0.002 0.000 2.256 85 C HA 0.698 5.159 4.460 0.000 0.000 0.333 85 C C -0.562 174.433 174.990 0.009 0.000 1.183 85 C CA -0.266 58.754 59.018 0.004 0.000 1.692 85 C CB -0.795 26.944 27.740 -0.002 0.000 2.274 85 C HN 0.642 nan 8.230 nan 0.000 0.509 86 L N 6.722 127.957 121.223 0.020 0.000 2.528 86 L HA 0.458 4.798 4.340 0.000 0.000 0.267 86 L C 0.564 177.461 176.870 0.045 0.000 0.961 86 L CA 0.333 55.191 54.840 0.030 0.000 0.866 86 L CB 1.357 43.438 42.059 0.036 0.000 1.248 86 L HN 0.601 nan 8.230 nan 0.000 0.404 87 D N 2.909 123.334 120.400 0.042 0.000 2.221 87 D HA -0.119 4.521 4.640 0.000 0.000 0.204 87 D C 1.775 178.126 176.300 0.086 0.000 0.982 87 D CA 1.449 55.480 54.000 0.052 0.000 0.857 87 D CB 0.331 41.153 40.800 0.037 0.000 0.934 87 D HN 0.725 nan 8.370 nan 0.000 0.475 88 A N 0.475 123.354 122.820 0.099 0.000 2.024 88 A HA -0.109 4.211 4.320 0.000 0.000 0.220 88 A C 2.172 179.940 177.584 0.306 0.000 1.164 88 A CA 0.774 52.912 52.037 0.169 0.000 0.643 88 A CB -0.540 18.545 19.000 0.142 0.000 0.806 88 A HN 0.252 nan 8.150 nan 0.000 0.451 89 L N -1.858 119.475 121.223 0.184 0.000 2.591 89 L HA 0.083 4.423 4.340 0.000 0.000 0.228 89 L C 1.738 178.647 176.870 0.064 0.000 1.133 89 L CA 0.137 55.043 54.840 0.111 0.000 0.880 89 L CB -0.162 41.916 42.059 0.031 0.000 1.033 89 L HN 0.413 nan 8.230 nan 0.000 0.450 90 R N -1.407 119.157 120.500 0.107 0.000 2.796 90 R HA 0.178 4.518 4.340 0.000 0.000 0.096 90 R C 1.881 178.249 176.300 0.113 0.000 0.835 90 R CA 0.390 56.535 56.100 0.074 0.000 0.658 90 R CB -0.531 29.796 30.300 0.046 0.000 0.559 90 R HN -0.079 nan 8.270 nan 0.000 0.345 91 S N 1.160 116.908 115.700 0.081 0.000 2.440 91 S HA -0.140 4.330 4.470 0.000 0.000 0.238 91 S C 1.163 175.819 174.600 0.093 0.000 1.010 91 S CA 1.124 59.369 58.200 0.076 0.000 0.972 91 S CB -0.185 63.044 63.200 0.048 0.000 0.774 91 S HN 0.314 nan 8.310 nan 0.000 0.501 92 Q N -0.412 119.453 119.800 0.108 0.000 2.188 92 Q HA 0.200 4.540 4.340 0.000 0.000 0.212 92 Q C -0.151 175.908 176.000 0.099 0.000 0.846 92 Q CA -0.343 55.507 55.803 0.080 0.000 0.989 92 Q CB 0.046 28.812 28.738 0.045 0.000 1.114 92 Q HN 0.736 nan 8.270 nan 0.000 0.488 93 W N 1.768 123.066 121.300 -0.003 0.000 2.181 93 W HA 0.206 4.866 4.660 0.000 0.000 0.335 93 W C -0.312 176.198 176.519 -0.016 0.000 1.310 93 W CA 0.837 58.176 57.345 -0.009 0.000 1.226 93 W CB 1.007 30.465 29.460 -0.003 0.000 1.155 93 W HN -0.049 nan 8.180 nan 0.000 0.565 94 S N 5.868 120.874 115.700 -1.157 0.000 2.546 94 S HA 0.413 4.883 4.470 0.000 0.000 0.274 94 S C -1.600 172.322 174.600 -1.129 0.000 1.121 94 S CA -1.441 56.300 58.200 -0.765 0.000 0.887 94 S CB 2.219 65.136 63.200 -0.471 0.000 1.094 94 S HN 0.401 nan 8.310 nan 0.000 0.474 95 P HA 0.052 nan 4.420 nan 0.000 0.228 95 P C 0.923 177.947 177.300 -0.460 0.000 1.151 95 P CA 0.809 63.599 63.100 -0.516 0.000 0.770 95 P CB -0.115 31.297 31.700 -0.481 0.000 0.786 96 A N -0.510 122.059 122.820 -0.418 0.000 2.206 96 A HA 0.087 4.407 4.320 0.000 0.000 0.211 96 A C 1.358 178.734 177.584 -0.346 0.000 1.158 96 A CA 0.163 52.018 52.037 -0.304 0.000 0.761 96 A CB -0.784 18.088 19.000 -0.214 0.000 0.801 96 A HN 0.156 nan 8.150 nan 0.000 0.473 97 L N 0.629 121.488 121.223 -0.607 0.000 2.439 97 L HA 0.407 4.747 4.340 0.000 0.000 0.261 97 L C 0.681 177.419 176.870 -0.220 0.000 1.153 97 L CA -0.072 54.443 54.840 -0.542 0.000 0.808 97 L CB 1.158 42.612 42.059 -1.009 0.000 1.126 97 L HN 0.391 nan 8.230 nan 0.000 0.460 98 T N -2.821 111.755 114.554 0.038 0.000 2.864 98 T HA 0.384 4.735 4.350 0.000 0.000 0.299 98 T C 0.979 175.835 174.700 0.259 0.000 1.166 98 T CA -0.861 61.369 62.100 0.217 0.000 1.007 98 T CB 1.432 70.371 68.868 0.119 0.000 1.219 98 T HN 0.224 nan 8.240 nan 0.000 0.506 99 I N 0.994 121.723 120.570 0.265 0.000 2.264 99 I HA -0.149 4.021 4.170 0.000 0.000 0.248 99 I C 2.669 178.874 176.117 0.148 0.000 1.111 99 I CA 1.378 62.782 61.300 0.173 0.000 1.382 99 I CB -1.796 36.297 38.000 0.154 0.000 1.060 99 I HN 0.743 nan 8.210 nan 0.000 0.418 100 S N 0.721 116.510 115.700 0.149 0.000 2.359 100 S HA -0.199 4.272 4.470 0.000 0.000 0.224 100 S C 1.953 176.598 174.600 0.075 0.000 1.035 100 S CA 1.344 59.607 58.200 0.105 0.000 1.018 100 S CB -0.179 63.076 63.200 0.091 0.000 0.876 100 S HN 0.451 nan 8.310 nan 0.000 0.448 101 K N 0.566 121.007 120.400 0.069 0.000 2.097 101 K HA -0.034 4.287 4.320 0.000 0.000 0.206 101 K C 2.056 178.689 176.600 0.055 0.000 1.049 101 K CA 1.082 57.395 56.287 0.042 0.000 0.933 101 K CB -0.364 32.141 32.500 0.008 0.000 0.717 101 K HN 0.158 nan 8.250 nan 0.000 0.442 102 V N 1.918 121.887 119.914 0.092 0.000 2.343 102 V HA -0.239 3.881 4.120 0.000 0.000 0.247 102 V C 2.209 178.332 176.094 0.049 0.000 1.051 102 V CA 1.582 63.938 62.300 0.093 0.000 1.036 102 V CB -0.380 31.523 31.823 0.134 0.000 0.654 102 V HN 0.279 nan 8.190 nan 0.000 0.451 103 L N -0.851 120.398 121.223 0.042 0.000 2.046 103 L HA -0.190 4.151 4.340 0.000 0.000 0.208 103 L C 2.413 179.295 176.870 0.020 0.000 1.077 103 L CA 1.479 56.329 54.840 0.017 0.000 0.747 103 L CB -0.546 41.527 42.059 0.023 0.000 0.896 103 L HN 0.302 nan 8.230 nan 0.000 0.432 104 L N -1.095 120.146 121.223 0.031 0.000 2.046 104 L HA -0.231 4.109 4.340 0.000 0.000 0.208 104 L C 2.840 179.726 176.870 0.026 0.000 1.077 104 L CA 1.335 56.191 54.840 0.028 0.000 0.747 104 L CB -0.544 41.532 42.059 0.027 0.000 0.896 104 L HN 0.230 nan 8.230 nan 0.000 0.432 105 S N 0.045 115.761 115.700 0.027 0.000 2.368 105 S HA -0.119 4.351 4.470 0.000 0.000 0.225 105 S C 1.954 176.566 174.600 0.021 0.000 1.030 105 S CA 1.057 59.272 58.200 0.025 0.000 0.999 105 S CB -0.179 63.040 63.200 0.032 0.000 0.844 105 S HN 0.284 nan 8.310 nan 0.000 0.459 106 I N 0.756 121.337 120.570 0.018 0.000 2.252 106 I HA -0.195 3.975 4.170 0.000 0.000 0.245 106 I C 2.509 178.624 176.117 -0.003 0.000 1.102 106 I CA 0.719 62.025 61.300 0.010 0.000 1.385 106 I CB -0.516 37.498 38.000 0.022 0.000 1.064 106 I HN 0.404 nan 8.210 nan 0.000 0.414 107 C N -0.232 119.073 119.300 0.009 0.000 2.398 107 C HA -0.209 4.251 4.460 0.000 0.000 0.276 107 C C 3.331 178.340 174.990 0.032 0.000 1.222 107 C CA 1.675 60.703 59.018 0.017 0.000 1.746 107 C CB -0.962 26.796 27.740 0.030 0.000 2.039 107 C HN 0.543 nan 8.230 nan 0.000 0.470 108 S N 0.044 115.765 115.700 0.035 0.000 2.382 108 S HA -0.157 4.313 4.470 0.000 0.000 0.228 108 S C 1.745 176.378 174.600 0.056 0.000 1.027 108 S CA 1.390 59.618 58.200 0.047 0.000 0.991 108 S CB -0.384 62.839 63.200 0.037 0.000 0.823 108 S HN 0.489 nan 8.310 nan 0.000 0.469 109 L N 1.701 122.945 121.223 0.034 0.000 2.046 109 L HA 0.043 4.383 4.340 0.000 0.000 0.208 109 L C 2.083 179.033 176.870 0.132 0.000 1.077 109 L CA 1.625 56.491 54.840 0.045 0.000 0.747 109 L CB -0.572 41.475 42.059 -0.020 0.000 0.896 109 L HN 0.375 nan 8.230 nan 0.000 0.432 110 L N -1.672 119.562 121.223 0.018 0.000 2.079 110 L HA -0.292 4.048 4.340 0.000 0.000 0.210 110 L C 2.522 179.585 176.870 0.323 0.000 1.081 110 L CA 1.413 56.298 54.840 0.075 0.000 0.752 110 L CB -0.876 41.080 42.059 -0.171 0.000 0.896 110 L HN 0.389 nan 8.230 nan 0.000 0.433 111 C N -1.047 118.377 119.300 0.207 0.000 2.446 111 C HA -0.031 4.429 4.460 0.000 0.000 0.279 111 C C 0.930 176.025 174.990 0.175 0.000 1.366 111 C CA 0.249 59.389 59.018 0.203 0.000 1.763 111 C CB -0.667 27.154 27.740 0.134 0.000 1.929 111 C HN 0.444 nan 8.230 nan 0.000 0.509 112 D N -0.945 119.534 120.400 0.131 0.000 2.351 112 D HA 0.273 4.913 4.640 0.000 0.000 0.235 112 D C -2.742 173.549 176.300 -0.016 0.000 1.331 112 D CA -1.058 52.985 54.000 0.073 0.000 0.959 112 D CB 0.879 41.724 40.800 0.074 0.000 1.432 112 D HN -0.014 nan 8.370 nan 0.000 0.544 113 P HA 0.046 nan 4.420 nan 0.000 0.270 113 P C -0.380 176.795 177.300 -0.208 0.000 1.216 113 P CA -0.138 62.759 63.100 -0.339 0.000 0.788 113 P CB 0.520 31.610 31.700 -1.016 0.000 0.883 114 N N 1.927 120.546 118.700 -0.134 0.000 2.426 114 N HA 0.166 4.906 4.740 0.000 0.000 0.275 114 N C -1.692 173.761 175.510 -0.096 0.000 1.019 114 N CA -2.449 50.556 53.050 -0.076 0.000 0.941 114 N CB 0.575 39.044 38.487 -0.030 0.000 1.123 114 N HN 0.157 nan 8.380 nan 0.000 0.486 115 P HA -0.021 nan 4.420 nan 0.000 0.220 115 P C 0.005 177.285 177.300 -0.034 0.000 1.152 115 P CA 1.031 64.107 63.100 -0.040 0.000 0.812 115 P CB 0.552 32.249 31.700 -0.005 0.000 0.792 116 D N -0.076 120.308 120.400 -0.026 0.000 2.347 116 D HA -0.028 4.612 4.640 0.000 0.000 0.213 116 D C -0.017 176.271 176.300 -0.020 0.000 0.985 116 D CA 0.863 54.852 54.000 -0.017 0.000 0.879 116 D CB 0.018 40.812 40.800 -0.010 0.000 0.919 116 D HN 0.204 nan 8.370 nan 0.000 0.526 117 D N 1.523 121.906 120.400 -0.029 0.000 2.683 117 D HA 0.149 4.789 4.640 0.000 0.000 0.309 117 D C -2.351 173.927 176.300 -0.037 0.000 1.238 117 D CA -1.352 52.633 54.000 -0.025 0.000 0.936 117 D CB 1.261 42.050 40.800 -0.018 0.000 1.001 117 D HN 0.114 nan 8.370 nan 0.000 0.505 118 P HA 0.168 nan 4.420 nan 0.000 0.274 118 P C 1.160 178.438 177.300 -0.037 0.000 1.470 118 P CA -0.330 62.740 63.100 -0.050 0.000 1.001 118 P CB 1.034 32.707 31.700 -0.046 0.000 1.332 119 L N 2.751 123.954 121.223 -0.034 0.000 2.201 119 L HA -0.010 4.330 4.340 0.000 0.000 0.212 119 L C 0.811 177.662 176.870 -0.031 0.000 1.105 119 L CA 1.077 55.902 54.840 -0.025 0.000 0.775 119 L CB 0.087 42.134 42.059 -0.019 0.000 0.913 119 L HN 0.115 nan 8.230 nan 0.000 0.440 120 V N 0.718 120.601 119.914 -0.052 0.000 2.284 120 V HA 0.176 4.297 4.120 0.000 0.000 0.274 120 V C -1.431 174.622 176.094 -0.068 0.000 1.023 120 V CA -1.025 61.239 62.300 -0.061 0.000 0.808 120 V CB 1.063 32.828 31.823 -0.098 0.000 1.035 120 V HN -0.029 nan 8.190 nan 0.000 0.445 121 P HA -0.170 nan 4.420 nan 0.000 0.216 121 P C 1.466 178.748 177.300 -0.031 0.000 1.150 121 P CA 1.131 64.212 63.100 -0.031 0.000 0.837 121 P CB 0.709 32.401 31.700 -0.014 0.000 0.786 122 E N 0.283 120.467 120.200 -0.026 0.000 2.106 122 E HA -0.119 4.231 4.350 0.000 0.000 0.192 122 E C 2.052 178.634 176.600 -0.030 0.000 0.984 122 E CA 0.952 57.347 56.400 -0.009 0.000 0.806 122 E CB -1.092 28.620 29.700 0.019 0.000 0.750 122 E HN 0.168 nan 8.360 nan 0.000 0.458 123 I N 0.457 120.952 120.570 -0.125 0.000 2.226 123 I HA -0.245 3.925 4.170 0.000 0.000 0.245 123 I C 2.406 178.478 176.117 -0.076 0.000 1.100 123 I CA 0.992 62.162 61.300 -0.216 0.000 1.374 123 I CB -0.530 37.152 38.000 -0.529 0.000 1.057 123 I HN 0.198 nan 8.210 nan 0.000 0.413 124 A N 0.854 123.616 122.820 -0.097 0.000 1.908 124 A HA -0.262 4.058 4.320 0.000 0.000 0.218 124 A C 2.476 180.062 177.584 0.003 0.000 1.181 124 A CA 1.803 53.797 52.037 -0.072 0.000 0.627 124 A CB -0.694 18.259 19.000 -0.078 0.000 0.818 124 A HN 0.349 nan 8.150 nan 0.000 0.445 125 R N -0.535 119.967 120.500 0.004 0.000 2.081 125 R HA -0.102 4.239 4.340 0.000 0.000 0.235 125 R C 1.834 178.155 176.300 0.035 0.000 1.131 125 R CA 1.620 57.730 56.100 0.017 0.000 0.960 125 R CB -0.256 30.053 30.300 0.015 0.000 0.856 125 R HN 0.464 nan 8.270 nan 0.000 0.436 126 I N 0.155 120.770 120.570 0.076 0.000 2.315 126 I HA -0.252 3.919 4.170 0.000 0.000 0.248 126 I C 2.121 178.295 176.117 0.096 0.000 1.117 126 I CA 1.071 62.443 61.300 0.120 0.000 1.404 126 I CB -1.265 36.870 38.000 0.224 0.000 1.071 126 I HN 0.222 nan 8.210 nan 0.000 0.419 127 Y N 2.234 122.480 120.300 -0.090 0.000 2.165 127 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 127 Y C 2.579 178.331 175.900 -0.248 0.000 1.155 127 Y CA 1.981 59.837 58.100 -0.407 0.000 1.164 127 Y CB -0.127 37.925 38.460 -0.679 0.000 0.978 127 Y HN 0.055 nan 8.280 nan 0.000 0.513 128 K N -1.205 119.141 120.400 -0.091 0.000 2.116 128 K HA -0.077 4.244 4.320 0.000 0.000 0.203 128 K C 1.974 178.494 176.600 -0.135 0.000 1.052 128 K CA 1.705 57.918 56.287 -0.123 0.000 0.952 128 K CB -0.098 32.390 32.500 -0.019 0.000 0.729 128 K HN 0.495 nan 8.250 nan 0.000 0.446 129 T N -2.513 111.991 114.554 -0.084 0.000 3.015 129 T HA 0.015 4.366 4.350 0.000 0.000 0.250 129 T C 0.374 175.038 174.700 -0.059 0.000 1.057 129 T CA 0.170 62.235 62.100 -0.058 0.000 1.066 129 T CB 0.373 69.227 68.868 -0.023 0.000 0.959 129 T HN -0.130 nan 8.240 nan 0.000 0.488 130 D N 0.349 120.713 120.400 -0.059 0.000 2.527 130 D HA 0.323 4.963 4.640 0.000 0.000 0.242 130 D C 0.775 177.057 176.300 -0.030 0.000 1.285 130 D CA -0.396 53.583 54.000 -0.035 0.000 0.886 130 D CB 1.275 42.077 40.800 0.003 0.000 1.402 130 D HN -0.060 nan 8.370 nan 0.000 0.528 131 R N 1.224 121.664 120.500 -0.099 0.000 2.096 131 R HA -0.049 4.291 4.340 0.000 0.000 0.235 131 R C 1.434 177.746 176.300 0.020 0.000 1.127 131 R CA 1.526 57.560 56.100 -0.110 0.000 0.968 131 R CB 0.174 30.344 30.300 -0.217 0.000 0.861 131 R HN 0.249 nan 8.270 nan 0.000 0.440 132 E N 0.403 120.600 120.200 -0.004 0.000 2.150 132 E HA -0.186 4.164 4.350 0.000 0.000 0.193 132 E C 1.639 178.246 176.600 0.011 0.000 0.985 132 E CA 0.976 57.378 56.400 0.003 0.000 0.814 132 E CB -0.170 29.522 29.700 -0.013 0.000 0.752 132 E HN 0.391 nan 8.360 nan 0.000 0.466 133 K N 0.073 120.486 120.400 0.023 0.000 2.057 133 K HA -0.167 4.153 4.320 0.000 0.000 0.206 133 K C 2.239 178.852 176.600 0.020 0.000 1.050 133 K CA 0.868 57.163 56.287 0.012 0.000 0.935 133 K CB -0.214 32.301 32.500 0.025 0.000 0.715 133 K HN 0.085 nan 8.250 nan 0.000 0.439 134 Y N 2.066 122.355 120.300 -0.019 0.000 2.128 134 Y HA -0.282 4.269 4.550 0.000 0.000 0.284 134 Y C 1.847 177.731 175.900 -0.027 0.000 1.154 134 Y CA 2.035 60.167 58.100 0.053 0.000 1.149 134 Y CB -0.270 38.246 38.460 0.093 0.000 0.976 134 Y HN 0.196 nan 8.280 nan 0.000 0.505 135 N N 0.556 119.286 118.700 0.049 0.000 2.104 135 N HA -0.219 4.522 4.740 0.000 0.000 0.190 135 N C 2.008 177.393 175.510 -0.209 0.000 1.024 135 N CA 1.680 54.666 53.050 -0.107 0.000 0.853 135 N CB -0.605 37.885 38.487 0.004 0.000 1.008 135 N HN 0.447 nan 8.380 nan 0.000 0.424 136 R N 0.916 121.325 120.500 -0.152 0.000 2.073 136 R HA -0.005 4.336 4.340 0.000 0.000 0.234 136 R C 2.129 178.290 176.300 -0.232 0.000 1.134 136 R CA 1.108 57.120 56.100 -0.146 0.000 0.952 136 R CB -0.236 30.006 30.300 -0.098 0.000 0.850 136 R HN 0.181 nan 8.270 nan 0.000 0.433 137 I N 0.657 120.995 120.570 -0.387 0.000 2.315 137 I HA -0.167 4.003 4.170 0.000 0.000 0.248 137 I C 2.558 178.218 176.117 -0.763 0.000 1.117 137 I CA 1.078 61.996 61.300 -0.638 0.000 1.404 137 I CB -0.370 37.010 38.000 -1.033 0.000 1.071 137 I HN 0.285 nan 8.210 nan 0.000 0.419 138 A N 0.934 123.308 122.820 -0.743 0.000 1.969 138 A HA -0.165 4.155 4.320 0.000 0.000 0.218 138 A C 2.406 179.895 177.584 -0.158 0.000 1.169 138 A CA 1.264 53.031 52.037 -0.451 0.000 0.635 138 A CB -0.482 18.141 19.000 -0.628 0.000 0.810 138 A HN 0.304 nan 8.150 nan 0.000 0.445 139 R N -0.345 120.045 120.500 -0.183 0.000 2.075 139 R HA -0.117 4.223 4.340 0.000 0.000 0.232 139 R C 2.094 178.418 176.300 0.040 0.000 1.126 139 R CA 1.593 57.664 56.100 -0.048 0.000 0.963 139 R CB -0.289 29.971 30.300 -0.066 0.000 0.858 139 R HN 0.678 nan 8.270 nan 0.000 0.435 140 E N -0.589 119.624 120.200 0.022 0.000 2.077 140 E HA -0.201 4.149 4.350 0.000 0.000 0.193 140 E C 1.660 178.386 176.600 0.210 0.000 0.989 140 E CA 1.035 57.487 56.400 0.087 0.000 0.800 140 E CB -0.064 29.688 29.700 0.085 0.000 0.746 140 E HN 0.380 nan 8.360 nan 0.000 0.452 141 W N 0.980 122.265 121.300 -0.025 0.000 2.402 141 W HA -0.059 4.601 4.660 0.000 0.000 0.286 141 W C 2.363 179.007 176.519 0.208 0.000 1.221 141 W CA 0.974 58.393 57.345 0.124 0.000 1.257 141 W CB -0.893 28.758 29.460 0.319 0.000 1.120 141 W HN 0.012 nan 8.180 nan 0.000 0.551 142 T N 0.211 115.031 114.554 0.444 0.000 2.708 142 T HA -0.224 4.126 4.350 0.000 0.000 0.266 142 T C 1.817 176.617 174.700 0.167 0.000 1.037 142 T CA 1.550 63.879 62.100 0.382 0.000 1.146 142 T CB -0.307 68.801 68.868 0.400 0.000 0.865 142 T HN 0.067 nan 8.240 nan 0.000 0.435 143 Q N 1.058 120.914 119.800 0.094 0.000 2.096 143 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 143 Q C 2.283 178.233 176.000 -0.082 0.000 0.982 143 Q CA 1.372 57.178 55.803 0.005 0.000 0.850 143 Q CB -0.240 28.491 28.738 -0.011 0.000 0.901 143 Q HN 0.529 nan 8.270 nan 0.000 0.422 144 K N -0.815 119.466 120.400 -0.199 0.000 2.167 144 K HA -0.078 4.243 4.320 0.000 0.000 0.203 144 K C 1.418 177.714 176.600 -0.507 0.000 1.052 144 K CA 0.975 56.969 56.287 -0.488 0.000 0.956 144 K CB 0.180 32.119 32.500 -0.936 0.000 0.735 144 K HN 0.208 nan 8.250 nan 0.000 0.451 145 Y N -1.669 118.640 120.300 0.015 0.000 2.467 145 Y HA 0.308 4.858 4.550 0.000 0.000 0.259 145 Y C 1.377 177.273 175.900 -0.008 0.000 1.084 145 Y CA -0.243 57.865 58.100 0.012 0.000 1.275 145 Y CB 0.670 39.164 38.460 0.056 0.000 1.208 145 Y HN -0.080 nan 8.280 nan 0.000 0.511 146 A N -0.425 122.437 122.820 0.069 0.000 2.538 146 A HA 0.424 4.744 4.320 0.000 0.000 0.269 146 A C 0.443 177.956 177.584 -0.117 0.000 1.231 146 A CA -0.055 51.887 52.037 -0.158 0.000 0.948 146 A CB -0.059 18.591 19.000 -0.583 0.000 1.110 146 A HN 0.002 nan 8.150 nan 0.000 0.529 147 M N 0.000 119.582 119.600 -0.031 0.000 2.572 147 M HA 0.000 4.480 4.480 0.000 0.000 0.227 147 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 147 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411