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 3abl_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.576 174.600 -0.040 0.000 1.055 4 S CA 0.000 58.112 58.200 -0.147 0.000 1.107 4 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 5 V N 4.093 123.985 119.914 -0.035 0.000 2.353 5 V HA 0.451 4.571 4.120 -0.000 0.000 0.264 5 V C -0.316 175.780 176.094 0.004 0.000 1.049 5 V CA -0.276 62.019 62.300 -0.008 0.000 0.896 5 V CB 0.872 32.689 31.823 -0.010 0.000 1.025 5 V HN 0.324 nan 8.190 nan 0.000 0.475 6 V N 6.073 126.000 119.914 0.022 0.000 2.509 6 V HA 0.390 4.510 4.120 -0.000 0.000 0.284 6 V C 0.252 176.364 176.094 0.030 0.000 1.047 6 V CA -0.657 61.663 62.300 0.033 0.000 0.952 6 V CB 1.406 33.261 31.823 0.054 0.000 0.988 6 V HN 0.789 nan 8.190 nan 0.000 0.469 7 K N 2.326 122.744 120.400 0.029 0.000 2.259 7 K HA 0.426 4.746 4.320 -0.000 0.000 0.249 7 K C 0.957 177.585 176.600 0.047 0.000 0.942 7 K CA -0.540 55.764 56.287 0.029 0.000 0.816 7 K CB 1.877 34.388 32.500 0.018 0.000 1.155 7 K HN 0.642 nan 8.250 nan 0.000 0.428 8 S N 1.514 117.246 115.700 0.053 0.000 2.374 8 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 8 S C 1.406 176.081 174.600 0.125 0.000 1.037 8 S CA 1.625 59.873 58.200 0.081 0.000 1.024 8 S CB -0.170 63.067 63.200 0.062 0.000 0.861 8 S HN 0.778 nan 8.310 nan 0.000 0.456 9 E N 1.423 121.673 120.200 0.083 0.000 2.516 9 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 9 E C -0.133 176.462 176.600 -0.008 0.000 1.069 9 E CA 0.610 57.058 56.400 0.080 0.000 0.876 9 E CB -0.347 29.378 29.700 0.042 0.000 0.843 9 E HN 0.399 nan 8.360 nan 0.000 0.530 10 D N 1.169 121.568 120.400 -0.002 0.000 2.324 10 D HA -0.056 4.584 4.640 -0.000 0.000 0.235 10 D C 1.348 177.596 176.300 -0.087 0.000 1.095 10 D CA 0.093 54.058 54.000 -0.059 0.000 0.871 10 D CB -0.491 40.300 40.800 -0.016 0.000 0.906 10 D HN 0.475 nan 8.370 nan 0.000 0.522 11 Y N 0.416 120.720 120.300 0.006 0.000 2.333 11 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 11 Y C 1.992 177.894 175.900 0.003 0.000 1.144 11 Y CA 0.918 59.020 58.100 0.005 0.000 1.228 11 Y CB -0.641 37.820 38.460 0.001 0.000 0.985 11 Y HN -0.042 nan 8.280 nan 0.000 0.542 12 A N 1.013 123.444 122.820 -0.647 0.000 2.238 12 A HA 0.284 4.604 4.320 -0.000 0.000 0.208 12 A C 0.611 178.106 177.584 -0.148 0.000 1.177 12 A CA -0.127 51.700 52.037 -0.350 0.000 0.804 12 A CB -0.640 18.096 19.000 -0.440 0.000 0.823 12 A HN 0.416 nan 8.150 nan 0.000 0.482 13 L N 0.299 121.455 121.223 -0.112 0.000 2.334 13 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 13 L C -2.302 174.560 176.870 -0.013 0.000 1.020 13 L CA -2.384 52.422 54.840 -0.057 0.000 0.812 13 L CB 1.360 43.386 42.059 -0.056 0.000 1.264 13 L HN -0.007 nan 8.230 nan 0.000 0.439 14 P HA 0.050 nan 4.420 nan 0.000 0.266 14 P C -0.978 176.347 177.300 0.042 0.000 1.195 14 P CA -0.028 63.087 63.100 0.026 0.000 0.768 14 P CB 0.663 32.384 31.700 0.035 0.000 0.838 15 S N 1.658 117.388 115.700 0.051 0.000 2.671 15 S HA 0.525 4.995 4.470 -0.000 0.000 0.299 15 S C -1.156 173.509 174.600 0.109 0.000 1.116 15 S CA -0.834 57.416 58.200 0.083 0.000 0.912 15 S CB 0.854 64.095 63.200 0.068 0.000 1.130 15 S HN 0.350 nan 8.310 nan 0.000 0.501 16 Y N 1.300 121.635 120.300 0.059 0.000 2.299 16 Y HA 0.552 5.102 4.550 -0.000 0.000 0.326 16 Y C -0.299 175.639 175.900 0.064 0.000 1.164 16 Y CA -0.108 58.040 58.100 0.079 0.000 1.234 16 Y CB 1.028 39.546 38.460 0.097 0.000 1.219 16 Y HN 0.789 nan 8.280 nan 0.000 0.497 17 V N 2.245 121.753 119.914 -0.677 0.000 2.851 17 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 17 V C -1.521 174.300 176.094 -0.454 0.000 1.129 17 V CA -1.049 61.049 62.300 -0.337 0.000 0.932 17 V CB 2.079 33.794 31.823 -0.180 0.000 1.024 17 V HN 0.698 nan 8.190 nan 0.000 0.426 18 D N 4.341 124.657 120.400 -0.140 0.000 2.396 18 D HA 0.525 5.165 4.640 -0.000 0.000 0.225 18 D C -0.233 175.977 176.300 -0.151 0.000 1.121 18 D CA -0.002 53.933 54.000 -0.109 0.000 0.853 18 D CB 1.047 41.847 40.800 0.000 0.000 1.043 18 D HN 0.582 nan 8.370 nan 0.000 0.500 19 R N 1.944 122.335 120.500 -0.181 0.000 2.621 19 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 19 R C 0.937 177.092 176.300 -0.243 0.000 0.998 19 R CA -0.716 55.285 56.100 -0.164 0.000 0.895 19 R CB 2.093 32.362 30.300 -0.051 0.000 1.195 19 R HN 0.174 nan 8.270 nan 0.000 0.450 20 R N 0.654 120.981 120.500 -0.287 0.000 2.120 20 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 20 R C 0.692 177.015 176.300 0.038 0.000 1.123 20 R CA 1.940 57.874 56.100 -0.277 0.000 0.975 20 R CB 0.009 30.271 30.300 -0.063 0.000 0.866 20 R HN 0.606 nan 8.270 nan 0.000 0.446 21 D N -1.731 118.694 120.400 0.041 0.000 2.340 21 D HA -0.092 4.548 4.640 -0.000 0.000 0.217 21 D C -0.261 176.143 176.300 0.173 0.000 1.081 21 D CA 0.075 54.136 54.000 0.103 0.000 0.842 21 D CB -0.003 40.841 40.800 0.073 0.000 0.934 21 D HN 0.201 nan 8.370 nan 0.000 0.511 22 Y N 1.171 121.463 120.300 -0.012 0.000 2.490 22 Y HA 0.266 4.816 4.550 -0.000 0.000 0.346 22 Y C -1.908 173.998 175.900 0.010 0.000 1.023 22 Y CA -1.942 56.153 58.100 -0.009 0.000 1.142 22 Y CB 1.342 39.775 38.460 -0.045 0.000 1.126 22 Y HN -0.207 nan 8.280 nan 0.000 0.647 23 P HA -0.128 nan 4.420 nan 0.000 0.218 23 P C -0.086 177.253 177.300 0.064 0.000 1.148 23 P CA 1.276 64.451 63.100 0.125 0.000 0.822 23 P CB 0.675 32.482 31.700 0.178 0.000 0.784 24 L N 0.832 122.032 121.223 -0.038 0.000 2.335 24 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 24 L C -2.332 174.484 176.870 -0.090 0.000 1.037 24 L CA -2.150 52.721 54.840 0.051 0.000 0.895 24 L CB 0.983 43.055 42.059 0.022 0.000 1.266 24 L HN -0.161 nan 8.230 nan 0.000 0.439 25 P HA 0.146 nan 4.420 nan 0.000 0.275 25 P C 0.008 177.362 177.300 0.090 0.000 1.266 25 P CA -0.411 62.733 63.100 0.074 0.000 0.793 25 P CB 0.992 32.572 31.700 -0.200 0.000 1.074 26 D N -1.315 119.172 120.400 0.145 0.000 2.269 26 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 26 D C 0.620 176.970 176.300 0.083 0.000 0.963 26 D CA 0.971 55.041 54.000 0.116 0.000 0.864 26 D CB -0.072 40.802 40.800 0.122 0.000 0.936 26 D HN 0.192 nan 8.370 nan 0.000 0.505 27 V N -3.474 116.506 119.914 0.111 0.000 3.130 27 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 27 V C -0.374 175.808 176.094 0.147 0.000 1.158 27 V CA -1.670 60.691 62.300 0.102 0.000 1.029 27 V CB 1.498 33.388 31.823 0.112 0.000 1.057 27 V HN -0.071 nan 8.190 nan 0.000 0.436 28 A N 0.060 122.910 122.820 0.051 0.000 2.462 28 A HA 0.397 4.717 4.320 -0.000 0.000 0.243 28 A C 0.936 178.536 177.584 0.027 0.000 1.076 28 A CA 0.674 52.700 52.037 -0.019 0.000 0.773 28 A CB -0.371 18.568 19.000 -0.102 0.000 1.010 28 A HN 1.498 nan 8.150 nan 0.000 0.493 29 H N 1.609 120.536 119.070 -0.238 0.000 2.387 29 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 29 H C 0.049 175.220 175.328 -0.262 0.000 1.099 29 H CA 2.137 57.881 56.048 -0.506 0.000 1.315 29 H CB 0.011 29.352 29.762 -0.702 0.000 1.380 29 H HN 0.226 nan 8.280 nan 0.000 0.513 30 V N 2.280 121.981 119.914 -0.355 0.000 2.444 30 V HA 0.189 4.309 4.120 -0.000 0.000 0.294 30 V C 0.570 176.552 176.094 -0.187 0.000 1.022 30 V CA -0.282 61.807 62.300 -0.351 0.000 0.850 30 V CB 1.771 33.387 31.823 -0.345 0.000 0.992 30 V HN 0.589 nan 8.190 nan 0.000 0.426 31 K N 2.688 123.001 120.400 -0.145 0.000 2.365 31 K HA 0.255 4.575 4.320 -0.000 0.000 0.195 31 K C 0.361 176.914 176.600 -0.078 0.000 1.079 31 K CA -0.047 56.185 56.287 -0.092 0.000 0.979 31 K CB 0.375 32.837 32.500 -0.063 0.000 0.929 31 K HN 0.554 nan 8.250 nan 0.000 0.523 32 N N 1.475 120.125 118.700 -0.084 0.000 2.472 32 N HA 0.293 5.033 4.740 -0.000 0.000 0.277 32 N C -1.355 174.116 175.510 -0.066 0.000 1.081 32 N CA -0.489 52.523 53.050 -0.064 0.000 0.973 32 N CB 1.196 39.647 38.487 -0.060 0.000 1.105 32 N HN 0.050 nan 8.380 nan 0.000 0.470 33 L N 1.371 122.564 121.223 -0.051 0.000 2.329 33 L HA 0.453 4.793 4.340 -0.000 0.000 0.279 33 L C 0.608 177.458 176.870 -0.034 0.000 1.014 33 L CA -0.911 53.902 54.840 -0.045 0.000 0.814 33 L CB 1.652 43.688 42.059 -0.038 0.000 1.257 33 L HN 0.570 nan 8.230 nan 0.000 0.424 34 S N 1.760 117.441 115.700 -0.032 0.000 2.596 34 S HA 0.286 4.756 4.470 -0.000 0.000 0.260 34 S C 1.328 175.918 174.600 -0.017 0.000 1.336 34 S CA 0.051 58.236 58.200 -0.024 0.000 0.993 34 S CB 1.383 64.570 63.200 -0.022 0.000 0.923 34 S HN 0.739 nan 8.310 nan 0.000 0.567 35 A N 2.083 124.896 122.820 -0.013 0.000 1.869 35 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 35 A C 2.585 180.165 177.584 -0.007 0.000 1.203 35 A CA 2.890 54.922 52.037 -0.009 0.000 0.638 35 A CB -1.988 17.008 19.000 -0.006 0.000 0.831 35 A HN 1.550 nan 8.150 nan 0.000 0.450 36 S N -0.712 114.984 115.700 -0.006 0.000 2.402 36 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 36 S C 1.928 176.525 174.600 -0.005 0.000 1.021 36 S CA 1.362 59.560 58.200 -0.003 0.000 0.974 36 S CB -0.538 62.661 63.200 -0.002 0.000 0.800 36 S HN 0.698 nan 8.310 nan 0.000 0.484 37 Q N 1.354 121.147 119.800 -0.011 0.000 2.119 37 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 37 Q C 2.235 178.226 176.000 -0.014 0.000 0.972 37 Q CA 1.372 57.165 55.803 -0.016 0.000 0.847 37 Q CB -0.244 28.477 28.738 -0.028 0.000 0.903 37 Q HN 0.626 nan 8.270 nan 0.000 0.433 38 K N 0.658 121.050 120.400 -0.013 0.000 2.032 38 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 38 K C 2.155 178.756 176.600 0.001 0.000 1.048 38 K CA 1.306 57.589 56.287 -0.008 0.000 0.927 38 K CB -0.275 32.221 32.500 -0.008 0.000 0.712 38 K HN 0.144 nan 8.250 nan 0.000 0.441 39 A N 1.423 124.245 122.820 0.003 0.000 1.933 39 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 39 A C 2.115 179.709 177.584 0.016 0.000 1.175 39 A CA 1.210 53.253 52.037 0.010 0.000 0.628 39 A CB -0.463 18.542 19.000 0.009 0.000 0.814 39 A HN 0.244 nan 8.150 nan 0.000 0.444 40 L N -0.409 120.821 121.223 0.012 0.000 2.027 40 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 40 L C 2.068 178.951 176.870 0.022 0.000 1.074 40 L CA 2.028 56.877 54.840 0.016 0.000 0.745 40 L CB -0.485 41.577 42.059 0.005 0.000 0.898 40 L HN 0.140 nan 8.230 nan 0.000 0.433 41 K N 0.032 120.439 120.400 0.011 0.000 2.152 41 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 41 K C 1.997 178.621 176.600 0.040 0.000 1.048 41 K CA 1.166 57.464 56.287 0.019 0.000 0.933 41 K CB -0.431 32.070 32.500 0.003 0.000 0.721 41 K HN 0.443 nan 8.250 nan 0.000 0.447 42 E N 0.885 121.105 120.200 0.034 0.000 2.047 42 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 42 E C 2.004 178.639 176.600 0.058 0.000 0.987 42 E CA 0.814 57.238 56.400 0.040 0.000 0.799 42 E CB -0.105 29.610 29.700 0.026 0.000 0.752 42 E HN 0.297 nan 8.360 nan 0.000 0.449 43 K N 1.092 121.527 120.400 0.058 0.000 2.103 43 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 43 K C 2.042 178.721 176.600 0.132 0.000 1.048 43 K CA 1.499 57.832 56.287 0.077 0.000 0.930 43 K CB -0.044 32.494 32.500 0.064 0.000 0.716 43 K HN 0.046 nan 8.250 nan 0.000 0.444 44 E N 0.706 120.994 120.200 0.147 0.000 2.267 44 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 44 E C 1.100 177.908 176.600 0.345 0.000 0.998 44 E CA 1.124 57.683 56.400 0.265 0.000 0.830 44 E CB 0.178 29.968 29.700 0.149 0.000 0.751 44 E HN 0.287 nan 8.360 nan 0.000 0.491 45 K N -0.026 120.483 120.400 0.181 0.000 2.439 45 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 45 K C 0.816 177.447 176.600 0.052 0.000 1.041 45 K CA 0.391 56.750 56.287 0.120 0.000 0.970 45 K CB 0.311 32.853 32.500 0.069 0.000 0.773 45 K HN 0.066 nan 8.250 nan 0.000 0.479 46 A N 1.021 123.881 122.820 0.065 0.000 2.517 46 A HA 0.280 4.600 4.320 -0.000 0.000 0.280 46 A C -0.092 177.472 177.584 -0.033 0.000 1.353 46 A CA -0.516 51.526 52.037 0.008 0.000 0.907 46 A CB 0.550 19.570 19.000 0.033 0.000 1.495 46 A HN 0.066 nan 8.150 nan 0.000 0.506 47 S N -0.812 114.861 115.700 -0.045 0.000 2.546 47 S HA 0.045 4.515 4.470 -0.000 0.000 0.290 47 S C 0.458 175.107 174.600 0.081 0.000 1.290 47 S CA -0.222 57.933 58.200 -0.076 0.000 1.069 47 S CB -0.188 62.992 63.200 -0.034 0.000 0.846 47 S HN 0.495 nan 8.310 nan 0.000 0.495 48 W N 3.022 124.331 121.300 0.015 0.000 2.519 48 W HA 0.020 4.680 4.660 -0.000 0.000 0.266 48 W C 2.282 178.811 176.519 0.017 0.000 1.253 48 W CA 0.237 57.593 57.345 0.020 0.000 1.274 48 W CB -1.866 27.610 29.460 0.026 0.000 1.114 48 W HN 0.677 nan 8.180 nan 0.000 0.596 49 S N 0.259 116.075 115.700 0.193 0.000 2.419 49 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 49 S C 1.810 176.467 174.600 0.095 0.000 1.019 49 S CA 1.642 59.912 58.200 0.116 0.000 0.982 49 S CB -0.402 62.837 63.200 0.065 0.000 0.789 49 S HN 0.140 nan 8.310 nan 0.000 0.490 50 S N 0.756 116.515 115.700 0.098 0.000 2.527 50 S HA 0.205 4.675 4.470 -0.000 0.000 0.222 50 S C 0.381 175.031 174.600 0.084 0.000 0.985 50 S CA 0.053 58.298 58.200 0.076 0.000 0.921 50 S CB -0.141 63.097 63.200 0.063 0.000 0.772 50 S HN 0.190 nan 8.310 nan 0.000 0.529 51 L N 3.219 124.511 121.223 0.115 0.000 2.456 51 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 51 L C 1.057 177.963 176.870 0.060 0.000 1.189 51 L CA -0.113 54.779 54.840 0.087 0.000 0.846 51 L CB 0.026 42.140 42.059 0.092 0.000 1.111 51 L HN 0.206 nan 8.230 nan 0.000 0.475 52 S N 3.181 118.906 115.700 0.042 0.000 2.614 52 S HA 0.277 4.747 4.470 -0.000 0.000 0.265 52 S C 1.528 176.142 174.600 0.023 0.000 1.303 52 S CA -0.803 57.416 58.200 0.030 0.000 1.000 52 S CB 0.890 64.104 63.200 0.023 0.000 0.935 52 S HN 0.393 nan 8.310 nan 0.000 0.551 53 I N 1.253 121.833 120.570 0.017 0.000 2.151 53 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 53 I C 1.994 178.116 176.117 0.007 0.000 1.080 53 I CA 1.625 62.930 61.300 0.008 0.000 1.339 53 I CB -1.658 36.344 38.000 0.003 0.000 1.039 53 I HN 0.662 nan 8.210 nan 0.000 0.409 54 D N 0.710 121.117 120.400 0.011 0.000 2.123 54 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 54 D C 2.192 178.502 176.300 0.017 0.000 0.992 54 D CA 1.170 55.178 54.000 0.013 0.000 0.833 54 D CB -0.158 40.650 40.800 0.013 0.000 0.954 54 D HN 0.451 nan 8.370 nan 0.000 0.455 55 E N 0.269 120.479 120.200 0.016 0.000 2.106 55 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 55 E C 2.015 178.620 176.600 0.007 0.000 0.984 55 E CA 0.730 57.139 56.400 0.014 0.000 0.806 55 E CB 0.089 29.801 29.700 0.019 0.000 0.750 55 E HN 0.243 nan 8.360 nan 0.000 0.458 56 K N 0.372 120.773 120.400 0.002 0.000 2.057 56 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 56 K C 2.171 178.788 176.600 0.027 0.000 1.050 56 K CA 0.958 57.235 56.287 -0.017 0.000 0.935 56 K CB -0.019 32.468 32.500 -0.021 0.000 0.715 56 K HN -0.025 nan 8.250 nan 0.000 0.439 57 V N 1.635 121.569 119.914 0.033 0.000 2.332 57 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 57 V C 2.282 178.446 176.094 0.117 0.000 1.055 57 V CA 1.974 64.316 62.300 0.070 0.000 1.038 57 V CB -0.410 31.433 31.823 0.034 0.000 0.651 57 V HN 0.411 nan 8.190 nan 0.000 0.450 58 E N -0.035 120.205 120.200 0.067 0.000 2.106 58 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 58 E C 2.209 178.840 176.600 0.051 0.000 0.984 58 E CA 0.999 57.433 56.400 0.056 0.000 0.806 58 E CB -0.106 29.610 29.700 0.027 0.000 0.750 58 E HN 0.582 nan 8.360 nan 0.000 0.458 59 L N 0.060 121.302 121.223 0.032 0.000 2.083 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 59 L C 2.465 179.350 176.870 0.025 0.000 1.083 59 L CA 1.290 56.126 54.840 -0.008 0.000 0.752 59 L CB -0.542 41.478 42.059 -0.065 0.000 0.899 59 L HN 0.274 nan 8.230 nan 0.000 0.433 60 Y N 0.783 121.087 120.300 0.008 0.000 2.145 60 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 60 Y C 2.684 178.673 175.900 0.147 0.000 1.145 60 Y CA 1.423 59.594 58.100 0.118 0.000 1.148 60 Y CB 0.011 38.551 38.460 0.132 0.000 0.981 60 Y HN -0.027 nan 8.280 nan 0.000 0.507 61 R N 0.221 120.876 120.500 0.259 0.000 2.189 61 R HA -0.051 4.289 4.340 -0.000 0.000 0.218 61 R C 2.177 178.537 176.300 0.099 0.000 1.074 61 R CA 0.932 57.150 56.100 0.196 0.000 0.991 61 R CB -0.804 29.613 30.300 0.195 0.000 0.883 61 R HN 0.453 nan 8.270 nan 0.000 0.457 62 L N 0.364 121.584 121.223 -0.006 0.000 2.109 62 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 62 L C 2.416 179.189 176.870 -0.162 0.000 1.086 62 L CA 1.187 55.976 54.840 -0.085 0.000 0.760 62 L CB -0.309 41.691 42.059 -0.099 0.000 0.910 62 L HN 0.014 nan 8.230 nan 0.000 0.437 63 K N 0.006 120.220 120.400 -0.309 0.000 2.116 63 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 63 K C 0.079 176.257 176.600 -0.705 0.000 1.052 63 K CA 0.913 56.824 56.287 -0.627 0.000 0.952 63 K CB 0.140 32.033 32.500 -1.010 0.000 0.729 63 K HN 0.035 nan 8.250 nan 0.000 0.446 64 F N -0.655 119.188 119.950 -0.179 0.000 2.620 64 F HA 0.371 4.898 4.527 -0.000 0.000 0.320 64 F C 1.093 176.682 175.800 -0.352 0.000 1.069 64 F CA -1.121 56.775 58.000 -0.175 0.000 0.953 64 F CB 1.796 40.580 39.000 -0.360 0.000 1.322 64 F HN -0.309 nan 8.300 nan 0.000 0.479 65 K N 0.259 120.460 120.400 -0.331 0.000 2.102 65 K HA 0.195 4.515 4.320 -0.000 0.000 0.206 65 K C -0.161 176.371 176.600 -0.114 0.000 1.031 65 K CA 0.619 56.461 56.287 -0.742 0.000 0.962 65 K CB 0.187 32.164 32.500 -0.872 0.000 0.811 65 K HN 0.656 nan 8.250 nan 0.000 0.453 66 E N 1.070 121.293 120.200 0.037 0.000 2.202 66 E HA 0.129 4.479 4.350 -0.000 0.000 0.272 66 E C -0.875 175.854 176.600 0.215 0.000 0.951 66 E CA -0.646 55.821 56.400 0.112 0.000 0.813 66 E CB 1.929 31.660 29.700 0.051 0.000 1.151 66 E HN 0.363 nan 8.360 nan 0.000 0.398 67 S N 1.114 116.964 115.700 0.249 0.000 2.645 67 S HA 0.147 4.617 4.470 -0.000 0.000 0.266 67 S C 0.850 175.585 174.600 0.224 0.000 1.258 67 S CA -0.490 57.892 58.200 0.304 0.000 0.990 67 S CB 0.369 63.639 63.200 0.117 0.000 0.967 67 S HN 0.449 nan 8.310 nan 0.000 0.556 68 F N 1.151 121.106 119.950 0.009 0.000 2.091 68 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 68 F C 2.849 178.645 175.800 -0.008 0.000 1.103 68 F CA 1.764 59.756 58.000 -0.013 0.000 1.228 68 F CB -1.272 37.708 39.000 -0.033 0.000 0.984 68 F HN 0.784 nan 8.300 nan 0.000 0.477 69 A N -0.446 122.481 122.820 0.178 0.000 1.933 69 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 69 A C 2.111 179.728 177.584 0.054 0.000 1.175 69 A CA 1.848 53.938 52.037 0.088 0.000 0.628 69 A CB -0.772 18.258 19.000 0.051 0.000 0.814 69 A HN 0.460 nan 8.150 nan 0.000 0.444 70 E N -0.315 119.916 120.200 0.053 0.000 2.031 70 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 70 E C 2.195 178.804 176.600 0.014 0.000 0.994 70 E CA 1.788 58.209 56.400 0.035 0.000 0.800 70 E CB -0.384 29.344 29.700 0.046 0.000 0.752 70 E HN 0.887 nan 8.360 nan 0.000 0.447 71 M N 0.075 119.668 119.600 -0.011 0.000 2.296 71 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 71 M C 0.758 177.028 176.300 -0.050 0.000 1.064 71 M CA 1.403 56.673 55.300 -0.051 0.000 1.109 71 M CB 0.108 32.633 32.600 -0.126 0.000 1.396 71 M HN -0.154 nan 8.290 nan 0.000 0.430 72 N N 2.023 120.704 118.700 -0.032 0.000 2.268 72 N HA 0.104 4.844 4.740 -0.000 0.000 0.204 72 N C -0.190 175.327 175.510 0.011 0.000 1.124 72 N CA 0.041 53.083 53.050 -0.014 0.000 0.838 72 N CB -0.127 38.368 38.487 0.014 0.000 0.994 72 N HN 0.585 nan 8.380 nan 0.000 0.489 73 R N 0.480 120.989 120.500 0.016 0.000 2.594 73 R HA 0.307 4.646 4.340 -0.000 0.000 0.272 73 R C 0.368 176.687 176.300 0.033 0.000 1.074 73 R CA -0.386 55.730 56.100 0.026 0.000 1.105 73 R CB 0.481 30.798 30.300 0.027 0.000 1.008 73 R HN -0.046 nan 8.270 nan 0.000 0.472 74 S N 1.133 116.860 115.700 0.043 0.000 2.645 74 S HA 0.402 4.872 4.470 -0.000 0.000 0.266 74 S C 0.131 174.778 174.600 0.078 0.000 1.258 74 S CA -0.156 58.081 58.200 0.062 0.000 0.990 74 S CB 1.513 64.752 63.200 0.065 0.000 0.967 74 S HN 0.879 nan 8.310 nan 0.000 0.556 75 T N -1.587 113.033 114.554 0.110 0.000 2.864 75 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 75 T C -0.091 174.693 174.700 0.140 0.000 1.082 75 T CA -1.053 61.103 62.100 0.093 0.000 1.009 75 T CB 1.051 69.959 68.868 0.066 0.000 1.234 75 T HN 0.515 nan 8.240 nan 0.000 0.526 76 N N 0.157 118.883 118.700 0.044 0.000 2.314 76 N HA 0.055 4.795 4.740 -0.000 0.000 0.200 76 N C 1.307 176.698 175.510 -0.198 0.000 1.135 76 N CA 0.032 53.027 53.050 -0.091 0.000 0.835 76 N CB 0.235 38.636 38.487 -0.143 0.000 0.989 76 N HN 0.779 nan 8.380 nan 0.000 0.478 77 E N 1.099 121.283 120.200 -0.026 0.000 2.171 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 77 E C 1.667 178.257 176.600 -0.016 0.000 0.997 77 E CA 1.123 57.513 56.400 -0.016 0.000 0.810 77 E CB -0.041 29.690 29.700 0.051 0.000 0.738 77 E HN 0.514 nan 8.360 nan 0.000 0.467 78 W N 0.933 122.241 121.300 0.014 0.000 2.363 78 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 78 W C 1.354 177.887 176.519 0.023 0.000 1.212 78 W CA 0.726 58.081 57.345 0.018 0.000 1.260 78 W CB -0.659 28.810 29.460 0.016 0.000 1.131 78 W HN -0.056 nan 8.180 nan 0.000 0.530 79 K N 0.676 120.489 120.400 -0.978 0.000 2.026 79 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 79 K C 2.238 178.638 176.600 -0.335 0.000 1.048 79 K CA 2.458 58.205 56.287 -0.901 0.000 0.929 79 K CB -0.642 31.273 32.500 -0.975 0.000 0.713 79 K HN -0.021 nan 8.250 nan 0.000 0.439 80 T N 1.219 115.625 114.554 -0.247 0.000 2.720 80 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 80 T C 2.062 176.755 174.700 -0.012 0.000 1.037 80 T CA 1.307 63.344 62.100 -0.105 0.000 1.144 80 T CB -0.237 68.583 68.868 -0.080 0.000 0.864 80 T HN -0.049 nan 8.240 nan 0.000 0.444 81 V N 1.075 121.003 119.914 0.022 0.000 2.307 81 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 81 V C 2.677 178.839 176.094 0.113 0.000 1.045 81 V CA 1.341 63.690 62.300 0.080 0.000 1.024 81 V CB -0.657 31.228 31.823 0.103 0.000 0.651 81 V HN 0.312 nan 8.190 nan 0.000 0.449 82 V N 0.850 120.844 119.914 0.133 0.000 2.343 82 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 82 V C 2.620 178.789 176.094 0.125 0.000 1.051 82 V CA 2.181 64.575 62.300 0.158 0.000 1.036 82 V CB -1.420 30.547 31.823 0.241 0.000 0.654 82 V HN 0.609 nan 8.190 nan 0.000 0.451 83 G N -0.404 108.439 108.800 0.072 0.000 2.421 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 83 G C 1.766 176.749 174.900 0.139 0.000 1.171 83 G CA 1.049 46.192 45.100 0.072 0.000 0.775 83 G HN 0.602 nan 8.290 nan 0.000 0.543 84 A N 1.097 124.009 122.820 0.153 0.000 1.898 84 A HA 0.325 4.645 4.320 -0.000 0.000 0.216 84 A C 2.815 180.661 177.584 0.436 0.000 1.181 84 A CA 2.141 54.342 52.037 0.273 0.000 0.620 84 A CB -0.781 18.376 19.000 0.261 0.000 0.819 84 A HN 0.761 nan 8.150 nan 0.000 0.442 85 A N -0.232 122.768 122.820 0.301 0.000 1.865 85 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 85 A C 2.260 179.999 177.584 0.259 0.000 1.191 85 A CA 1.941 54.147 52.037 0.282 0.000 0.623 85 A CB -0.629 18.472 19.000 0.170 0.000 0.826 85 A HN 0.525 nan 8.150 nan 0.000 0.444 86 M N -1.974 117.743 119.600 0.195 0.000 2.149 86 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 86 M C 2.109 178.474 176.300 0.109 0.000 1.064 86 M CA 1.884 57.266 55.300 0.137 0.000 1.102 86 M CB -0.482 32.187 32.600 0.115 0.000 1.369 86 M HN 0.586 nan 8.290 nan 0.000 0.408 87 F N 0.570 120.541 119.950 0.036 0.000 2.075 87 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 87 F C 1.745 177.477 175.800 -0.113 0.000 1.113 87 F CA 1.691 59.636 58.000 -0.091 0.000 1.218 87 F CB -0.404 38.463 39.000 -0.222 0.000 0.984 87 F HN -0.080 nan 8.300 nan 0.000 0.472 88 F N 0.263 120.224 119.950 0.017 0.000 2.325 88 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 88 F C 2.203 178.004 175.800 0.002 0.000 1.090 88 F CA 1.100 59.097 58.000 -0.005 0.000 1.392 88 F CB -0.539 38.534 39.000 0.120 0.000 1.053 88 F HN -0.035 nan 8.300 nan 0.000 0.521 89 I N -0.489 120.170 120.570 0.148 0.000 2.315 89 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 89 I C 2.743 178.851 176.117 -0.015 0.000 1.117 89 I CA 1.331 62.681 61.300 0.083 0.000 1.404 89 I CB -0.985 37.063 38.000 0.079 0.000 1.071 89 I HN 0.162 nan 8.210 nan 0.000 0.419 90 G N 0.675 109.416 108.800 -0.098 0.000 2.421 90 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 90 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 90 G C 1.633 176.399 174.900 -0.222 0.000 1.171 90 G CA 0.604 45.605 45.100 -0.166 0.000 0.775 90 G HN 0.359 nan 8.290 nan 0.000 0.543 91 F N 2.352 121.999 119.950 -0.506 0.000 2.120 91 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 91 F C 2.778 178.481 175.800 -0.161 0.000 1.095 91 F CA 2.219 59.980 58.000 -0.398 0.000 1.249 91 F CB -0.528 38.161 39.000 -0.519 0.000 0.995 91 F HN 0.129 nan 8.300 nan 0.000 0.480 92 T N 0.498 114.952 114.554 -0.166 0.000 2.833 92 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 92 T C 2.208 176.781 174.700 -0.211 0.000 1.054 92 T CA 1.221 63.210 62.100 -0.186 0.000 1.135 92 T CB -0.784 68.078 68.868 -0.010 0.000 0.869 92 T HN 0.409 nan 8.240 nan 0.000 0.466 93 A N 1.350 124.070 122.820 -0.167 0.000 1.933 93 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 93 A C 2.280 179.774 177.584 -0.150 0.000 1.175 93 A CA 1.026 52.990 52.037 -0.121 0.000 0.628 93 A CB -0.806 18.142 19.000 -0.087 0.000 0.814 93 A HN 0.486 nan 8.150 nan 0.000 0.444 94 L N -0.577 120.498 121.223 -0.247 0.000 2.079 94 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 94 L C 2.498 179.256 176.870 -0.186 0.000 1.081 94 L CA 1.083 55.789 54.840 -0.223 0.000 0.752 94 L CB -0.564 41.287 42.059 -0.347 0.000 0.896 94 L HN 0.407 nan 8.230 nan 0.000 0.433 95 L N -0.761 120.273 121.223 -0.315 0.000 2.093 95 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 95 L C 2.462 179.339 176.870 0.011 0.000 1.085 95 L CA 1.108 55.839 54.840 -0.182 0.000 0.755 95 L CB -0.376 41.526 42.059 -0.263 0.000 0.904 95 L HN 0.282 nan 8.230 nan 0.000 0.435 96 L N -0.508 120.701 121.223 -0.023 0.000 2.109 96 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 96 L C 2.442 179.345 176.870 0.055 0.000 1.086 96 L CA 0.923 55.779 54.840 0.027 0.000 0.760 96 L CB -0.225 41.839 42.059 0.009 0.000 0.910 96 L HN 0.160 nan 8.230 nan 0.000 0.437 97 I N -1.346 119.245 120.570 0.035 0.000 2.163 97 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 97 I C 2.359 178.534 176.117 0.098 0.000 1.085 97 I CA 1.774 63.098 61.300 0.040 0.000 1.347 97 I CB -0.372 37.630 38.000 0.003 0.000 1.044 97 I HN 0.390 nan 8.210 nan 0.000 0.408 98 W N 1.962 123.250 121.300 -0.021 0.000 2.358 98 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 98 W C 2.571 179.148 176.519 0.095 0.000 1.208 98 W CA 1.891 59.288 57.345 0.086 0.000 1.274 98 W CB -0.095 29.412 29.460 0.079 0.000 1.138 98 W HN 0.112 nan 8.180 nan 0.000 0.515 99 E N 0.571 120.949 120.200 0.297 0.000 2.085 99 E HA -0.330 4.020 4.350 -0.000 0.000 0.194 99 E C 2.048 178.535 176.600 -0.187 0.000 0.994 99 E CA 1.711 58.131 56.400 0.032 0.000 0.801 99 E CB -0.221 29.460 29.700 -0.033 0.000 0.743 99 E HN 0.063 nan 8.360 nan 0.000 0.453 100 K N -0.218 120.163 120.400 -0.031 0.000 2.155 100 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 100 K C 1.905 178.475 176.600 -0.049 0.000 1.052 100 K CA 1.767 58.095 56.287 0.068 0.000 0.948 100 K CB -0.380 32.180 32.500 0.099 0.000 0.728 100 K HN 0.221 nan 8.250 nan 0.000 0.448 101 H N -1.663 117.243 119.070 -0.273 0.000 2.343 101 H HA 0.015 4.571 4.556 -0.000 0.000 0.303 101 H C 0.825 175.795 175.328 -0.597 0.000 1.068 101 H CA 2.002 57.767 56.048 -0.473 0.000 1.359 101 H CB 0.092 29.431 29.762 -0.706 0.000 1.402 101 H HN 0.227 nan 8.280 nan 0.000 0.515 102 Y N -1.538 118.474 120.300 -0.480 0.000 2.481 102 Y HA 0.157 4.707 4.550 -0.000 0.000 0.258 102 Y C 1.983 177.575 175.900 -0.513 0.000 1.103 102 Y CA 0.354 58.074 58.100 -0.634 0.000 1.287 102 Y CB 0.726 38.479 38.460 -1.178 0.000 1.108 102 Y HN 0.086 nan 8.280 nan 0.000 0.529 103 V N -2.315 117.407 119.914 -0.319 0.000 2.627 103 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 103 V C 0.257 176.281 176.094 -0.117 0.000 1.077 103 V CA 0.141 62.299 62.300 -0.236 0.000 1.103 103 V CB -0.330 31.316 31.823 -0.295 0.000 0.802 103 V HN 0.033 nan 8.190 nan 0.000 0.482 104 Y N 0.749 120.990 120.300 -0.099 0.000 2.309 104 Y HA 0.500 5.050 4.550 -0.000 0.000 0.327 104 Y C 1.148 176.981 175.900 -0.111 0.000 1.172 104 Y CA -0.089 57.958 58.100 -0.088 0.000 1.280 104 Y CB 0.977 39.385 38.460 -0.087 0.000 1.234 104 Y HN 0.264 nan 8.280 nan 0.000 0.512 105 G N 3.039 111.892 108.800 0.088 0.000 2.543 105 G HA2 0.414 4.374 3.960 -0.000 0.000 0.267 105 G HA3 0.414 4.374 3.960 -0.000 0.000 0.267 105 G C -2.518 172.358 174.900 -0.041 0.000 1.406 105 G CA -1.235 43.861 45.100 -0.006 0.000 1.048 105 G HN 0.411 nan 8.290 nan 0.000 0.548 106 P HA 0.238 nan 4.420 nan 0.000 0.271 106 P C 0.193 177.438 177.300 -0.092 0.000 1.218 106 P CA -0.135 62.923 63.100 -0.070 0.000 0.780 106 P CB 0.854 32.526 31.700 -0.046 0.000 0.901 107 I N 0.002 120.493 120.570 -0.131 0.000 3.244 107 I HA 0.513 4.683 4.170 -0.000 0.000 0.314 107 I C -2.181 173.904 176.117 -0.054 0.000 1.043 107 I CA -2.710 58.490 61.300 -0.167 0.000 1.099 107 I CB -0.889 36.896 38.000 -0.359 0.000 1.449 107 I HN 0.117 nan 8.210 nan 0.000 0.625 108 P HA 0.071 nan 4.420 nan 0.000 0.269 108 P C -0.234 177.057 177.300 -0.014 0.000 1.209 108 P CA 0.104 63.213 63.100 0.016 0.000 0.776 108 P CB 0.255 31.952 31.700 -0.006 0.000 0.876 109 H N -0.883 118.106 119.070 -0.133 0.000 2.518 109 H HA -0.116 4.440 4.556 -0.000 0.000 0.289 109 H C 1.128 176.236 175.328 -0.366 0.000 1.051 109 H CA 1.588 57.523 56.048 -0.188 0.000 1.280 109 H CB -1.123 28.509 29.762 -0.218 0.000 1.380 109 H HN 0.341 nan 8.280 nan 0.000 0.566 110 T N -2.864 110.948 114.554 -1.236 0.000 3.098 110 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 110 T C 0.906 175.186 174.700 -0.701 0.000 1.145 110 T CA 0.582 61.815 62.100 -1.444 0.000 1.092 110 T CB -0.571 67.481 68.868 -1.359 0.000 0.908 110 T HN 0.384 nan 8.240 nan 0.000 0.526 111 F N 1.131 120.929 119.950 -0.254 0.000 2.695 111 F HA 0.420 4.947 4.527 -0.000 0.000 0.303 111 F C 1.038 176.838 175.800 0.000 0.000 1.091 111 F CA -0.958 56.991 58.000 -0.085 0.000 1.300 111 F CB 0.032 38.974 39.000 -0.096 0.000 1.071 111 F HN 0.156 nan 8.300 nan 0.000 0.578 112 E N 1.031 121.323 120.200 0.153 0.000 2.398 112 E HA -0.066 4.284 4.350 -0.000 0.000 0.263 112 E C 1.295 178.005 176.600 0.183 0.000 1.046 112 E CA 0.041 56.540 56.400 0.165 0.000 0.908 112 E CB 0.678 30.489 29.700 0.184 0.000 0.963 112 E HN 0.308 nan 8.360 nan 0.000 0.431 113 E N 2.659 122.944 120.200 0.142 0.000 2.058 113 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 113 E C 1.696 178.370 176.600 0.123 0.000 0.997 113 E CA 1.535 58.008 56.400 0.121 0.000 0.801 113 E CB 0.137 29.892 29.700 0.091 0.000 0.746 113 E HN 0.624 nan 8.360 nan 0.000 0.450 114 E N -0.078 120.198 120.200 0.126 0.000 2.106 114 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 114 E C 1.804 178.469 176.600 0.108 0.000 0.984 114 E CA 0.899 57.357 56.400 0.097 0.000 0.806 114 E CB -0.323 29.431 29.700 0.090 0.000 0.750 114 E HN 0.494 nan 8.360 nan 0.000 0.458 115 W N 1.042 122.350 121.300 0.013 0.000 2.333 115 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 115 W C 1.858 178.349 176.519 -0.046 0.000 1.215 115 W CA 1.487 58.822 57.345 -0.016 0.000 1.278 115 W CB -0.486 28.951 29.460 -0.039 0.000 1.154 115 W HN 0.002 nan 8.180 nan 0.000 0.486 116 V N 1.599 121.658 119.914 0.242 0.000 2.287 116 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 116 V C 2.709 178.835 176.094 0.053 0.000 1.053 116 V CA 2.467 64.845 62.300 0.130 0.000 1.027 116 V CB -1.689 30.205 31.823 0.119 0.000 0.646 116 V HN 0.249 nan 8.190 nan 0.000 0.447 117 A N -0.235 122.611 122.820 0.044 0.000 1.883 117 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 117 A C 2.291 179.835 177.584 -0.067 0.000 1.186 117 A CA 2.218 54.262 52.037 0.011 0.000 0.624 117 A CB -0.461 18.548 19.000 0.016 0.000 0.822 117 A HN 0.573 nan 8.150 nan 0.000 0.444 118 K N -0.916 119.399 120.400 -0.141 0.000 2.097 118 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 118 K C 2.357 178.816 176.600 -0.234 0.000 1.050 118 K CA 1.372 57.524 56.287 -0.225 0.000 0.938 118 K CB -0.119 32.170 32.500 -0.351 0.000 0.718 118 K HN 0.688 nan 8.250 nan 0.000 0.442 119 Q N 0.447 120.106 119.800 -0.236 0.000 2.123 119 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 119 Q C 1.555 177.505 176.000 -0.083 0.000 0.966 119 Q CA 1.464 57.166 55.803 -0.168 0.000 0.845 119 Q CB 0.159 28.851 28.738 -0.077 0.000 0.907 119 Q HN 0.191 nan 8.270 nan 0.000 0.439 120 T N 0.826 115.366 114.554 -0.024 0.000 2.737 120 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 120 T C 1.622 176.304 174.700 -0.030 0.000 1.038 120 T CA 1.579 63.729 62.100 0.084 0.000 1.144 120 T CB -0.144 68.826 68.868 0.169 0.000 0.866 120 T HN 0.298 nan 8.240 nan 0.000 0.434 121 K N 1.162 121.482 120.400 -0.134 0.000 2.009 121 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 121 K C 2.445 178.952 176.600 -0.155 0.000 1.049 121 K CA 1.457 57.611 56.287 -0.222 0.000 0.929 121 K CB -0.131 32.249 32.500 -0.199 0.000 0.714 121 K HN 0.127 nan 8.250 nan 0.000 0.440 122 R N 0.148 120.574 120.500 -0.124 0.000 2.105 122 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 122 R C 2.186 178.453 176.300 -0.054 0.000 1.135 122 R CA 1.951 57.994 56.100 -0.094 0.000 0.967 122 R CB -0.166 30.065 30.300 -0.115 0.000 0.861 122 R HN 0.303 nan 8.270 nan 0.000 0.442 123 M N 0.136 119.712 119.600 -0.040 0.000 2.175 123 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 123 M C 2.110 178.482 176.300 0.121 0.000 1.063 123 M CA 1.497 56.792 55.300 -0.008 0.000 1.119 123 M CB -0.121 32.395 32.600 -0.139 0.000 1.377 123 M HN 0.206 nan 8.290 nan 0.000 0.415 124 L N -0.321 120.964 121.223 0.104 0.000 2.056 124 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 124 L C 1.910 178.846 176.870 0.110 0.000 1.078 124 L CA 0.914 55.781 54.840 0.045 0.000 0.749 124 L CB -0.784 40.989 42.059 -0.476 0.000 0.901 124 L HN 0.256 nan 8.230 nan 0.000 0.433 125 D N 0.328 120.738 120.400 0.017 0.000 2.178 125 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 125 D C 2.112 178.429 176.300 0.027 0.000 0.974 125 D CA 1.409 55.427 54.000 0.029 0.000 0.841 125 D CB -0.056 40.733 40.800 -0.019 0.000 0.953 125 D HN 0.463 nan 8.370 nan 0.000 0.478 126 M N -0.963 118.652 119.600 0.025 0.000 2.494 126 M HA 0.173 4.653 4.480 -0.000 0.000 0.232 126 M C -0.328 175.998 176.300 0.043 0.000 1.137 126 M CA 0.239 55.549 55.300 0.017 0.000 1.012 126 M CB 0.318 32.917 32.600 -0.002 0.000 1.567 126 M HN -0.325 nan 8.290 nan 0.000 0.486 127 K N 0.630 121.087 120.400 0.095 0.000 3.162 127 K HA -0.098 4.222 4.320 -0.000 0.000 0.268 127 K C -0.689 176.002 176.600 0.150 0.000 1.062 127 K CA 0.340 56.707 56.287 0.134 0.000 0.769 127 K CB -2.590 29.930 32.500 0.033 0.000 1.274 127 K HN 0.424 nan 8.250 nan 0.000 0.478 128 V N 0.887 120.905 119.914 0.173 0.000 2.539 128 V HA 0.035 4.155 4.120 -0.000 0.000 0.300 128 V C 1.422 177.664 176.094 0.246 0.000 1.019 128 V CA 1.182 63.568 62.300 0.143 0.000 1.160 128 V CB 0.370 32.190 31.823 -0.005 0.000 0.901 128 V HN 0.713 nan 8.190 nan 0.000 0.481 129 A N 6.301 129.218 122.820 0.162 0.000 2.416 129 A HA -0.105 4.215 4.320 -0.000 0.000 0.293 129 A C -0.774 176.936 177.584 0.209 0.000 1.452 129 A CA 0.648 52.793 52.037 0.179 0.000 0.738 129 A CB -0.956 18.166 19.000 0.202 0.000 1.123 129 A HN 0.818 nan 8.150 nan 0.000 0.389 130 P HA 0.089 nan 4.420 nan 0.000 0.245 130 P C 1.236 178.613 177.300 0.129 0.000 1.203 130 P CA 0.744 63.943 63.100 0.164 0.000 0.792 130 P CB 0.149 31.913 31.700 0.108 0.000 0.997 131 I N -0.370 120.262 120.570 0.104 0.000 2.339 131 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 131 I C 2.452 178.620 176.117 0.086 0.000 1.096 131 I CA 1.601 62.949 61.300 0.080 0.000 1.408 131 I CB -0.389 37.647 38.000 0.059 0.000 1.092 131 I HN -0.110 nan 8.210 nan 0.000 0.423 132 Q N -1.425 118.434 119.800 0.098 0.000 2.353 132 Q HA 0.208 4.548 4.340 -0.000 0.000 0.226 132 Q C 1.983 178.053 176.000 0.117 0.000 0.741 132 Q CA 0.585 56.444 55.803 0.093 0.000 0.934 132 Q CB 0.240 29.020 28.738 0.070 0.000 1.292 132 Q HN 0.409 nan 8.270 nan 0.000 0.481 133 G N -0.053 108.834 108.800 0.145 0.000 2.426 133 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 133 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 133 G C 0.759 175.818 174.900 0.266 0.000 1.156 133 G CA 0.736 45.940 45.100 0.174 0.000 0.802 133 G HN 0.224 nan 8.290 nan 0.000 0.534 134 F N -0.234 119.792 119.950 0.127 0.000 1.835 134 F HA 0.214 4.741 4.527 -0.000 0.000 0.231 134 F C 2.481 178.446 175.800 0.274 0.000 1.216 134 F CA 0.751 58.853 58.000 0.171 0.000 1.310 134 F CB -0.189 38.889 39.000 0.130 0.000 1.827 134 F HN -0.001 nan 8.300 nan 0.000 0.352 135 S N 1.254 117.168 115.700 0.356 0.000 2.419 135 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 135 S C 2.038 176.836 174.600 0.330 0.000 1.019 135 S CA 1.039 59.441 58.200 0.337 0.000 0.982 135 S CB -0.784 62.687 63.200 0.452 0.000 0.789 135 S HN 0.529 nan 8.310 nan 0.000 0.490 136 A N 1.600 124.569 122.820 0.249 0.000 2.076 136 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 136 A C 1.901 179.591 177.584 0.175 0.000 1.160 136 A CA 1.292 53.447 52.037 0.197 0.000 0.653 136 A CB -0.309 18.777 19.000 0.142 0.000 0.801 136 A HN 0.497 nan 8.150 nan 0.000 0.455 137 K N -1.934 118.577 120.400 0.185 0.000 2.374 137 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 137 K C 0.066 176.863 176.600 0.328 0.000 1.023 137 K CA -0.332 56.079 56.287 0.205 0.000 1.103 137 K CB 0.271 32.862 32.500 0.151 0.000 0.848 137 K HN 0.683 nan 8.250 nan 0.000 0.528 138 W N 2.217 123.490 121.300 -0.045 0.000 2.469 138 W HA 0.175 4.835 4.660 -0.000 0.000 0.320 138 W C -1.097 175.227 176.519 -0.324 0.000 1.086 138 W CA -0.426 56.680 57.345 -0.397 0.000 1.211 138 W CB 1.097 30.060 29.460 -0.829 0.000 1.298 138 W HN -0.094 nan 8.180 nan 0.000 0.525 139 D N 4.612 124.412 120.400 -0.999 0.000 2.396 139 D HA 0.052 4.692 4.640 -0.000 0.000 0.225 139 D C 0.275 176.104 176.300 -0.785 0.000 1.121 139 D CA -0.236 53.378 54.000 -0.644 0.000 0.853 139 D CB 0.493 40.973 40.800 -0.533 0.000 1.043 139 D HN 0.335 nan 8.370 nan 0.000 0.500 140 Y N 1.695 121.864 120.300 -0.217 0.000 2.516 140 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 140 Y C 1.782 177.651 175.900 -0.052 0.000 1.131 140 Y CA 0.531 58.626 58.100 -0.010 0.000 1.281 140 Y CB 0.423 38.938 38.460 0.093 0.000 1.013 140 Y HN 0.390 nan 8.280 nan 0.000 0.554 141 D N -0.260 120.149 120.400 0.016 0.000 2.214 141 D HA -0.055 4.585 4.640 -0.000 0.000 0.217 141 D C 1.529 177.777 176.300 -0.087 0.000 0.973 141 D CA 1.009 54.999 54.000 -0.016 0.000 0.880 141 D CB -0.121 40.667 40.800 -0.019 0.000 1.031 141 D HN 0.258 nan 8.370 nan 0.000 0.468 142 K N 0.907 121.200 120.400 -0.179 0.000 2.459 142 K HA 0.014 4.334 4.320 -0.000 0.000 0.193 142 K C 0.297 176.725 176.600 -0.286 0.000 1.030 142 K CA -0.069 56.093 56.287 -0.208 0.000 1.026 142 K CB 0.096 32.468 32.500 -0.213 0.000 0.809 142 K HN 0.105 nan 8.250 nan 0.000 0.504 143 N N 1.979 120.453 118.700 -0.377 0.000 2.738 143 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 143 N C -1.147 173.926 175.510 -0.727 0.000 1.047 143 N CA 0.901 53.730 53.050 -0.369 0.000 0.707 143 N CB -0.587 37.869 38.487 -0.051 0.000 0.937 143 N HN 0.597 nan 8.380 nan 0.000 0.545 144 E N -0.942 118.360 120.200 -1.496 0.000 2.447 144 E HA 0.252 4.602 4.350 -0.000 0.000 0.279 144 E C -1.080 174.466 176.600 -1.756 0.000 1.053 144 E CA -0.988 54.516 56.400 -1.494 0.000 0.840 144 E CB 0.255 29.614 29.700 -0.569 0.000 1.409 144 E HN 0.185 nan 8.360 nan 0.000 0.461 145 W N 1.891 122.784 121.300 -0.679 0.000 2.251 145 W HA 0.224 4.884 4.660 -0.000 0.000 0.327 145 W C 0.551 176.886 176.519 -0.306 0.000 1.361 145 W CA -0.287 56.878 57.345 -0.300 0.000 1.234 145 W CB 0.613 30.049 29.460 -0.039 0.000 1.212 145 W HN 0.182 nan 8.180 nan 0.000 0.557 146 K N 3.730 124.123 120.400 -0.012 0.000 2.561 146 K HA -0.057 4.263 4.320 -0.000 0.000 0.280 146 K C 0.225 176.841 176.600 0.027 0.000 0.975 146 K CA 0.335 56.607 56.287 -0.026 0.000 1.024 146 K CB 0.410 32.910 32.500 0.001 0.000 0.883 146 K HN 0.389 nan 8.250 nan 0.000 0.496 147 K N 0.000 120.395 120.400 -0.009 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 147 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543