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 1ngk_1_J DATA FIRST_RESID 2 DATA SEQUENCE PKSFYDAVGG AKTFDAIVSR FYAQVAEDEV LRRVYPEDDL AGAEERLRMF DATA SEQUENCE LEQYWGGPRT YSEQRGHPRL RMRHAPFRIS LIERDAWLRC MHTAVASIDS DATA SEQUENCE ETLDDEHRRE LLDYLEMAAH SLVNSPF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.321 177.300 0.035 0.000 1.155 2 P CA 0.000 63.119 63.100 0.032 0.000 0.800 2 P CB 0.000 31.737 31.700 0.061 0.000 0.726 3 K N 0.117 120.551 120.400 0.057 0.000 2.166 3 K HA 0.153 4.472 4.320 -0.002 0.000 0.201 3 K C 0.781 177.451 176.600 0.116 0.000 1.052 3 K CA 0.805 57.135 56.287 0.072 0.000 0.969 3 K CB -0.082 32.456 32.500 0.064 0.000 0.761 3 K HN 0.498 nan 8.250 nan 0.000 0.459 4 S N -0.234 115.551 115.700 0.142 0.000 2.558 4 S HA -0.074 4.395 4.470 -0.002 0.000 0.288 4 S C 0.981 175.761 174.600 0.299 0.000 1.318 4 S CA -0.524 57.810 58.200 0.223 0.000 1.056 4 S CB 0.294 63.635 63.200 0.234 0.000 0.853 4 S HN 0.289 nan 8.310 nan 0.000 0.505 5 F N 3.247 123.352 119.950 0.258 0.000 2.120 5 F HA -0.179 4.347 4.527 -0.002 0.000 0.300 5 F C 2.013 177.986 175.800 0.289 0.000 1.095 5 F CA 2.078 60.269 58.000 0.318 0.000 1.249 5 F CB -0.505 38.760 39.000 0.443 0.000 0.995 5 F HN 0.882 nan 8.300 nan 0.000 0.480 6 Y N 1.379 122.019 120.300 0.566 0.000 2.081 6 Y HA -0.329 4.220 4.550 -0.001 0.000 0.280 6 Y C 2.310 178.367 175.900 0.262 0.000 1.163 6 Y CA 2.330 60.720 58.100 0.483 0.000 1.135 6 Y CB -0.799 37.835 38.460 0.290 0.000 0.970 6 Y HN 0.081 nan 8.280 nan 0.000 0.498 7 D N -0.065 120.464 120.400 0.214 0.000 2.144 7 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 7 D C 2.296 178.533 176.300 -0.105 0.000 0.978 7 D CA 1.278 55.292 54.000 0.024 0.000 0.833 7 D CB -0.552 40.315 40.800 0.112 0.000 0.961 7 D HN 0.497 nan 8.370 nan 0.000 0.470 8 A N 0.906 123.644 122.820 -0.136 0.000 1.948 8 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 8 A C 2.281 179.574 177.584 -0.485 0.000 1.177 8 A CA 1.949 53.784 52.037 -0.337 0.000 0.636 8 A CB -0.591 18.131 19.000 -0.464 0.000 0.815 8 A HN 0.266 nan 8.150 nan 0.000 0.449 9 V N -4.348 115.285 119.914 -0.468 0.000 3.649 9 V HA 0.561 4.680 4.120 -0.002 0.000 0.275 9 V C 1.192 177.085 176.094 -0.335 0.000 1.281 9 V CA 0.778 62.800 62.300 -0.462 0.000 1.143 9 V CB -0.641 30.891 31.823 -0.485 0.000 0.892 9 V HN 1.538 nan 8.190 nan 0.000 0.441 10 G N -1.318 107.315 108.800 -0.279 0.000 2.148 10 G HA2 0.163 4.122 3.960 -0.002 0.000 0.203 10 G HA3 0.163 4.122 3.960 -0.002 0.000 0.203 10 G C 1.162 175.911 174.900 -0.252 0.000 0.993 10 G CA 0.158 45.123 45.100 -0.223 0.000 0.661 10 G HN 1.968 nan 8.290 nan 0.000 0.518 11 G N 0.165 108.702 108.800 -0.438 0.000 2.594 11 G HA2 0.095 4.054 3.960 -0.002 0.000 0.297 11 G HA3 0.095 4.054 3.960 -0.002 0.000 0.297 11 G C 1.679 176.338 174.900 -0.400 0.000 1.273 11 G CA 2.345 46.910 45.100 -0.893 0.000 0.974 11 G HN 1.922 nan 8.290 nan 0.000 0.552 12 A N -0.414 122.382 122.820 -0.041 0.000 1.917 12 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 12 A C 2.324 180.004 177.584 0.160 0.000 1.182 12 A CA 3.131 55.319 52.037 0.252 0.000 0.633 12 A CB -0.594 18.569 19.000 0.271 0.000 0.819 12 A HN 1.095 nan 8.150 nan 0.000 0.448 13 K N -1.206 119.229 120.400 0.058 0.000 2.063 13 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 13 K C 1.990 178.592 176.600 0.003 0.000 1.048 13 K CA 1.908 58.212 56.287 0.029 0.000 0.928 13 K CB -0.312 32.183 32.500 -0.009 0.000 0.713 13 K HN 0.451 nan 8.250 nan 0.000 0.442 14 T N 0.215 114.733 114.554 -0.061 0.000 2.770 14 T HA -0.050 4.299 4.350 -0.002 0.000 0.263 14 T C 1.421 176.024 174.700 -0.162 0.000 1.039 14 T CA 1.252 63.250 62.100 -0.170 0.000 1.142 14 T CB -0.255 68.416 68.868 -0.328 0.000 0.868 14 T HN 0.148 nan 8.240 nan 0.000 0.435 15 F N 1.475 121.430 119.950 0.009 0.000 2.234 15 F HA 0.005 4.531 4.527 -0.001 0.000 0.299 15 F C 2.234 178.098 175.800 0.107 0.000 1.087 15 F CA 0.959 59.014 58.000 0.092 0.000 1.340 15 F CB -0.392 38.723 39.000 0.191 0.000 1.031 15 F HN 0.168 nan 8.300 nan 0.000 0.500 16 D N -0.049 120.503 120.400 0.253 0.000 2.117 16 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 16 D C 2.223 178.596 176.300 0.123 0.000 0.982 16 D CA 1.280 55.389 54.000 0.181 0.000 0.828 16 D CB -0.119 40.764 40.800 0.140 0.000 0.967 16 D HN 0.140 nan 8.370 nan 0.000 0.464 17 A N 0.065 122.925 122.820 0.068 0.000 1.877 17 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 17 A C 2.367 179.972 177.584 0.035 0.000 1.186 17 A CA 1.244 53.299 52.037 0.030 0.000 0.620 17 A CB -0.815 18.175 19.000 -0.017 0.000 0.822 17 A HN 0.367 nan 8.150 nan 0.000 0.443 18 I N -0.514 120.066 120.570 0.016 0.000 2.113 18 I HA -0.214 3.955 4.170 -0.002 0.000 0.238 18 I C 2.354 178.541 176.117 0.116 0.000 1.070 18 I CA 1.349 62.660 61.300 0.019 0.000 1.332 18 I CB -0.320 37.649 38.000 -0.053 0.000 1.044 18 I HN 0.151 nan 8.210 nan 0.000 0.402 19 V N -0.246 119.781 119.914 0.188 0.000 2.490 19 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 19 V C 2.545 178.841 176.094 0.336 0.000 1.061 19 V CA 2.069 64.549 62.300 0.299 0.000 1.064 19 V CB -0.544 31.481 31.823 0.336 0.000 0.670 19 V HN 0.471 nan 8.190 nan 0.000 0.461 20 S N -0.061 115.767 115.700 0.213 0.000 2.345 20 S HA -0.200 4.269 4.470 -0.002 0.000 0.220 20 S C 2.200 176.872 174.600 0.119 0.000 1.031 20 S CA 1.606 59.901 58.200 0.158 0.000 0.996 20 S CB -0.175 63.085 63.200 0.101 0.000 0.882 20 S HN 0.562 nan 8.310 nan 0.000 0.445 21 R N -0.555 119.997 120.500 0.087 0.000 2.115 21 R HA 0.013 4.352 4.340 -0.002 0.000 0.230 21 R C 2.064 178.376 176.300 0.019 0.000 1.111 21 R CA 1.505 57.628 56.100 0.038 0.000 0.976 21 R CB -0.566 29.746 30.300 0.020 0.000 0.870 21 R HN 0.533 nan 8.270 nan 0.000 0.445 22 F N 0.298 120.193 119.950 -0.092 0.000 2.046 22 F HA -0.282 4.244 4.527 -0.002 0.000 0.297 22 F C 1.674 177.305 175.800 -0.281 0.000 1.123 22 F CA 1.555 59.418 58.000 -0.227 0.000 1.199 22 F CB -0.522 38.300 39.000 -0.296 0.000 0.972 22 F HN -0.053 nan 8.300 nan 0.000 0.474 23 Y N 0.227 120.374 120.300 -0.255 0.000 2.333 23 Y HA -0.075 4.474 4.550 -0.002 0.000 0.290 23 Y C 2.506 178.206 175.900 -0.334 0.000 1.144 23 Y CA 1.137 58.995 58.100 -0.403 0.000 1.228 23 Y CB -0.934 37.431 38.460 -0.160 0.000 0.985 23 Y HN 0.217 nan 8.280 nan 0.000 0.542 24 A N -0.480 122.281 122.820 -0.098 0.000 1.930 24 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 24 A C 2.139 179.619 177.584 -0.172 0.000 1.175 24 A CA 1.274 53.253 52.037 -0.097 0.000 0.627 24 A CB -0.346 18.625 19.000 -0.049 0.000 0.815 24 A HN 0.299 nan 8.150 nan 0.000 0.443 25 Q N -0.192 119.453 119.800 -0.258 0.000 2.050 25 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 25 Q C 2.340 178.125 176.000 -0.358 0.000 0.980 25 Q CA 1.538 57.173 55.803 -0.281 0.000 0.840 25 Q CB -0.920 27.640 28.738 -0.295 0.000 0.898 25 Q HN 0.452 nan 8.270 nan 0.000 0.424 26 V N 1.582 121.136 119.914 -0.601 0.000 2.324 26 V HA -0.324 3.795 4.120 -0.002 0.000 0.250 26 V C 2.416 178.328 176.094 -0.303 0.000 1.060 26 V CA 1.929 63.870 62.300 -0.599 0.000 1.042 26 V CB -1.156 30.052 31.823 -1.024 0.000 0.650 26 V HN 0.366 nan 8.190 nan 0.000 0.450 27 A N -0.444 122.241 122.820 -0.225 0.000 1.940 27 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 27 A C 2.116 179.648 177.584 -0.087 0.000 1.176 27 A CA 2.162 54.131 52.037 -0.114 0.000 0.631 27 A CB -0.390 18.564 19.000 -0.078 0.000 0.814 27 A HN 0.552 nan 8.150 nan 0.000 0.446 28 E N 0.206 120.344 120.200 -0.104 0.000 2.463 28 E HA 0.039 4.388 4.350 -0.002 0.000 0.193 28 E C -0.265 176.294 176.600 -0.068 0.000 1.041 28 E CA -0.183 56.174 56.400 -0.072 0.000 0.879 28 E CB 0.018 29.679 29.700 -0.065 0.000 0.997 28 E HN 0.490 nan 8.360 nan 0.000 0.478 29 D N 0.550 120.897 120.400 -0.089 0.000 2.347 29 D HA -0.027 4.612 4.640 -0.002 0.000 0.235 29 D C 0.660 176.945 176.300 -0.025 0.000 1.149 29 D CA -0.013 53.948 54.000 -0.065 0.000 0.850 29 D CB 1.199 41.938 40.800 -0.100 0.000 1.061 29 D HN 0.066 nan 8.370 nan 0.000 0.487 30 E N 2.587 122.782 120.200 -0.008 0.000 2.171 30 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 30 E C 1.444 178.060 176.600 0.027 0.000 0.997 30 E CA 1.337 57.743 56.400 0.009 0.000 0.810 30 E CB 0.241 29.948 29.700 0.010 0.000 0.738 30 E HN 0.393 nan 8.360 nan 0.000 0.467 31 V N -0.047 119.888 119.914 0.034 0.000 2.331 31 V HA -0.132 3.987 4.120 -0.002 0.000 0.242 31 V C 2.253 178.395 176.094 0.079 0.000 1.034 31 V CA 1.442 63.778 62.300 0.059 0.000 1.027 31 V CB -0.359 31.507 31.823 0.071 0.000 0.667 31 V HN 0.294 nan 8.190 nan 0.000 0.457 32 L N -0.781 120.491 121.223 0.081 0.000 2.341 32 L HA 0.017 4.356 4.340 -0.002 0.000 0.214 32 L C 2.667 179.628 176.870 0.152 0.000 1.115 32 L CA 0.680 55.610 54.840 0.150 0.000 0.820 32 L CB -0.585 41.559 42.059 0.142 0.000 0.944 32 L HN 0.230 nan 8.230 nan 0.000 0.452 33 R N 0.537 121.073 120.500 0.060 0.000 2.140 33 R HA -0.179 4.160 4.340 -0.002 0.000 0.250 33 R C 1.607 177.964 176.300 0.095 0.000 1.150 33 R CA 1.448 57.578 56.100 0.051 0.000 0.966 33 R CB -0.050 30.264 30.300 0.023 0.000 0.869 33 R HN 0.248 nan 8.270 nan 0.000 0.445 34 R N -0.269 120.288 120.500 0.095 0.000 2.359 34 R HA 0.115 4.454 4.340 -0.002 0.000 0.231 34 R C 1.552 177.917 176.300 0.108 0.000 0.913 34 R CA 0.138 56.294 56.100 0.095 0.000 1.075 34 R CB 0.238 30.582 30.300 0.074 0.000 1.087 34 R HN 0.128 nan 8.270 nan 0.000 0.515 35 V N -0.675 119.310 119.914 0.117 0.000 2.581 35 V HA 0.054 4.173 4.120 -0.002 0.000 0.240 35 V C 0.355 176.397 176.094 -0.086 0.000 1.054 35 V CA 0.509 62.822 62.300 0.020 0.000 1.076 35 V CB -0.261 31.530 31.823 -0.053 0.000 0.748 35 V HN 0.050 nan 8.190 nan 0.000 0.474 36 Y N 1.733 122.002 120.300 -0.051 0.000 2.537 36 Y HA 0.267 4.816 4.550 -0.001 0.000 0.339 36 Y C -1.953 173.978 175.900 0.052 0.000 1.066 36 Y CA -2.828 55.264 58.100 -0.013 0.000 1.357 36 Y CB -0.705 37.815 38.460 0.100 0.000 1.175 36 Y HN 0.180 nan 8.280 nan 0.000 0.525 37 P HA -0.192 nan 4.420 nan 0.000 0.255 37 P C 0.949 178.338 177.300 0.148 0.000 1.151 37 P CA 0.553 63.752 63.100 0.166 0.000 0.767 37 P CB 0.567 32.366 31.700 0.165 0.000 0.736 38 E N 3.708 123.978 120.200 0.117 0.000 2.209 38 E HA -0.252 4.097 4.350 -0.002 0.000 0.196 38 E C 0.756 177.398 176.600 0.069 0.000 0.993 38 E CA 1.617 58.070 56.400 0.089 0.000 0.819 38 E CB 0.054 29.796 29.700 0.070 0.000 0.745 38 E HN 0.515 nan 8.360 nan 0.000 0.477 39 D N -0.834 119.607 120.400 0.069 0.000 2.349 39 D HA -0.057 4.582 4.640 -0.002 0.000 0.214 39 D C 0.462 176.791 176.300 0.048 0.000 1.063 39 D CA 0.110 54.140 54.000 0.051 0.000 0.847 39 D CB -0.047 40.781 40.800 0.046 0.000 0.933 39 D HN 0.005 nan 8.370 nan 0.000 0.513 40 D N -0.337 120.099 120.400 0.062 0.000 2.673 40 D HA 0.190 4.829 4.640 -0.002 0.000 0.278 40 D C 1.604 177.927 176.300 0.038 0.000 1.393 40 D CA -0.205 53.827 54.000 0.053 0.000 0.805 40 D CB 0.032 40.875 40.800 0.072 0.000 1.110 40 D HN 0.001 nan 8.370 nan 0.000 0.476 41 L N 0.018 121.254 121.223 0.021 0.000 2.046 41 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 41 L C 2.432 179.214 176.870 -0.147 0.000 1.077 41 L CA 1.482 56.300 54.840 -0.038 0.000 0.747 41 L CB -0.340 41.711 42.059 -0.014 0.000 0.896 41 L HN 0.164 nan 8.230 nan 0.000 0.432 42 A N 0.254 123.026 122.820 -0.080 0.000 1.877 42 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 42 A C 2.409 179.947 177.584 -0.077 0.000 1.186 42 A CA 1.738 53.727 52.037 -0.080 0.000 0.620 42 A CB -1.313 17.669 19.000 -0.029 0.000 0.822 42 A HN 0.433 nan 8.150 nan 0.000 0.443 43 G N -0.579 108.202 108.800 -0.033 0.000 2.422 43 G HA2 0.001 3.960 3.960 -0.002 0.000 0.218 43 G HA3 0.001 3.960 3.960 -0.002 0.000 0.218 43 G C 1.723 176.626 174.900 0.006 0.000 1.146 43 G CA 1.517 46.618 45.100 0.002 0.000 0.769 43 G HN 0.798 nan 8.290 nan 0.000 0.547 44 A N 0.686 123.486 122.820 -0.033 0.000 1.877 44 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 44 A C 2.154 179.668 177.584 -0.116 0.000 1.186 44 A CA 2.018 54.058 52.037 0.006 0.000 0.620 44 A CB -0.528 18.520 19.000 0.080 0.000 0.822 44 A HN 0.460 nan 8.150 nan 0.000 0.443 45 E N -0.396 119.508 120.200 -0.495 0.000 2.085 45 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 45 E C 2.031 178.642 176.600 0.018 0.000 0.994 45 E CA 1.513 57.665 56.400 -0.414 0.000 0.801 45 E CB -0.156 29.291 29.700 -0.421 0.000 0.743 45 E HN 0.758 nan 8.360 nan 0.000 0.453 46 E N 0.201 120.414 120.200 0.022 0.000 2.077 46 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 46 E C 2.232 178.940 176.600 0.181 0.000 0.989 46 E CA 1.175 57.635 56.400 0.100 0.000 0.800 46 E CB 0.081 29.823 29.700 0.070 0.000 0.746 46 E HN 0.155 nan 8.360 nan 0.000 0.452 47 R N -0.124 120.498 120.500 0.203 0.000 2.075 47 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 47 R C 2.541 179.071 176.300 0.383 0.000 1.126 47 R CA 1.128 57.424 56.100 0.327 0.000 0.963 47 R CB -0.392 30.091 30.300 0.305 0.000 0.858 47 R HN 0.222 nan 8.270 nan 0.000 0.435 48 L N 1.296 122.730 121.223 0.352 0.000 2.046 48 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 48 L C 2.400 179.494 176.870 0.374 0.000 1.077 48 L CA 1.730 56.809 54.840 0.397 0.000 0.747 48 L CB -0.431 41.946 42.059 0.530 0.000 0.896 48 L HN 0.021 nan 8.230 nan 0.000 0.432 49 R N -0.860 119.835 120.500 0.326 0.000 2.070 49 R HA -0.174 4.165 4.340 -0.002 0.000 0.233 49 R C 2.248 178.683 176.300 0.226 0.000 1.137 49 R CA 2.211 58.487 56.100 0.293 0.000 0.945 49 R CB -0.311 30.145 30.300 0.258 0.000 0.845 49 R HN 0.404 nan 8.270 nan 0.000 0.430 50 M N -0.425 119.319 119.600 0.240 0.000 2.108 50 M HA -0.210 4.269 4.480 -0.002 0.000 0.261 50 M C 2.171 178.568 176.300 0.162 0.000 1.066 50 M CA 1.734 57.167 55.300 0.222 0.000 1.107 50 M CB -0.541 32.253 32.600 0.323 0.000 1.356 50 M HN 0.170 nan 8.290 nan 0.000 0.406 51 F N 1.441 121.381 119.950 -0.018 0.000 2.095 51 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 51 F C 1.911 177.621 175.800 -0.150 0.000 1.104 51 F CA 1.674 59.436 58.000 -0.397 0.000 1.232 51 F CB -0.298 38.307 39.000 -0.658 0.000 0.987 51 F HN -0.042 nan 8.300 nan 0.000 0.475 52 L N 0.042 121.240 121.223 -0.041 0.000 2.056 52 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 52 L C 2.451 179.119 176.870 -0.337 0.000 1.078 52 L CA 1.541 56.357 54.840 -0.041 0.000 0.749 52 L CB -0.838 41.461 42.059 0.400 0.000 0.901 52 L HN 0.193 nan 8.230 nan 0.000 0.433 53 E N -0.127 119.823 120.200 -0.416 0.000 2.070 53 E HA -0.346 4.003 4.350 -0.002 0.000 0.197 53 E C 2.127 178.454 176.600 -0.455 0.000 1.004 53 E CA 1.823 57.919 56.400 -0.507 0.000 0.805 53 E CB -0.128 29.436 29.700 -0.228 0.000 0.744 53 E HN 0.500 nan 8.360 nan 0.000 0.451 54 Q N 0.087 119.664 119.800 -0.371 0.000 2.020 54 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 54 Q C 2.129 177.859 176.000 -0.449 0.000 0.982 54 Q CA 1.469 57.062 55.803 -0.351 0.000 0.838 54 Q CB -0.325 28.276 28.738 -0.229 0.000 0.899 54 Q HN 0.332 nan 8.270 nan 0.000 0.423 55 Y N -0.434 119.390 120.300 -0.793 0.000 2.151 55 Y HA -0.250 4.299 4.550 -0.002 0.000 0.284 55 Y C 0.760 176.143 175.900 -0.862 0.000 1.166 55 Y CA 1.978 59.497 58.100 -0.968 0.000 1.163 55 Y CB -0.244 37.389 38.460 -1.379 0.000 0.974 55 Y HN 0.252 nan 8.280 nan 0.000 0.511 56 W N 0.122 121.239 121.300 -0.305 0.000 3.447 56 W HA 0.338 4.997 4.660 -0.001 0.000 0.348 56 W C 1.416 177.903 176.519 -0.053 0.000 1.220 56 W CA 0.553 57.797 57.345 -0.168 0.000 1.809 56 W CB 0.043 29.563 29.460 0.100 0.000 1.040 56 W HN 0.273 nan 8.180 nan 0.000 0.735 57 G N -0.048 108.697 108.800 -0.092 0.000 2.141 57 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.242 57 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.242 57 G C 0.712 175.500 174.900 -0.187 0.000 0.982 57 G CA -0.309 44.742 45.100 -0.081 0.000 0.662 57 G HN 0.535 nan 8.290 nan 0.000 0.527 58 G N 0.213 108.710 108.800 -0.505 0.000 2.485 58 G HA2 0.607 4.566 3.960 -0.002 0.000 0.260 58 G HA3 0.607 4.566 3.960 -0.002 0.000 0.260 58 G C -1.817 172.747 174.900 -0.561 0.000 1.459 58 G CA -0.414 44.012 45.100 -1.124 0.000 1.060 58 G HN 0.271 nan 8.290 nan 0.000 0.546 59 P HA 0.129 nan 4.420 nan 0.000 0.265 59 P C 0.133 177.335 177.300 -0.163 0.000 1.187 59 P CA 0.177 63.142 63.100 -0.225 0.000 0.766 59 P CB 0.444 32.057 31.700 -0.146 0.000 0.820 60 R N 1.432 121.875 120.500 -0.095 0.000 2.480 60 R HA 0.090 4.429 4.340 -0.002 0.000 0.277 60 R C 0.863 177.166 176.300 0.006 0.000 1.008 60 R CA 0.117 56.189 56.100 -0.046 0.000 1.090 60 R CB -0.659 29.616 30.300 -0.042 0.000 1.234 60 R HN 0.467 nan 8.270 nan 0.000 0.549 61 T N 0.757 115.316 114.554 0.008 0.000 2.720 61 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 61 T C 1.456 176.188 174.700 0.053 0.000 1.037 61 T CA 1.310 63.425 62.100 0.024 0.000 1.144 61 T CB -0.354 68.531 68.868 0.028 0.000 0.864 61 T HN 0.359 nan 8.240 nan 0.000 0.444 62 Y N 1.956 122.266 120.300 0.017 0.000 2.069 62 Y HA -0.268 4.281 4.550 -0.002 0.000 0.278 62 Y C 2.884 178.828 175.900 0.073 0.000 1.175 62 Y CA 1.892 60.035 58.100 0.072 0.000 1.134 62 Y CB -0.748 37.785 38.460 0.123 0.000 0.965 62 Y HN 0.192 nan 8.280 nan 0.000 0.498 63 S N -0.469 115.310 115.700 0.132 0.000 2.382 63 S HA -0.213 4.256 4.470 -0.002 0.000 0.228 63 S C 1.806 176.375 174.600 -0.053 0.000 1.027 63 S CA 1.653 59.893 58.200 0.067 0.000 0.991 63 S CB -0.403 62.881 63.200 0.140 0.000 0.823 63 S HN 0.699 nan 8.310 nan 0.000 0.469 64 E N 0.080 120.253 120.200 -0.045 0.000 2.106 64 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 64 E C 2.468 179.016 176.600 -0.087 0.000 0.984 64 E CA 1.105 57.471 56.400 -0.056 0.000 0.806 64 E CB -0.042 29.637 29.700 -0.035 0.000 0.750 64 E HN 0.452 nan 8.360 nan 0.000 0.458 65 Q N -0.291 119.435 119.800 -0.124 0.000 2.163 65 Q HA 0.047 4.385 4.340 -0.002 0.000 0.198 65 Q C 1.836 177.719 176.000 -0.195 0.000 0.954 65 Q CA 0.875 56.595 55.803 -0.138 0.000 0.851 65 Q CB 0.406 29.070 28.738 -0.124 0.000 0.928 65 Q HN 0.098 nan 8.270 nan 0.000 0.459 66 R N -0.985 119.318 120.500 -0.328 0.000 2.369 66 R HA 0.304 4.643 4.340 -0.002 0.000 0.210 66 R C 0.833 177.008 176.300 -0.208 0.000 0.881 66 R CA 0.744 56.617 56.100 -0.377 0.000 1.031 66 R CB 0.640 30.387 30.300 -0.922 0.000 1.184 66 R HN 0.253 nan 8.270 nan 0.000 0.581 67 G N 1.099 109.806 108.800 -0.156 0.000 2.627 67 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.214 67 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.214 67 G C -0.925 174.024 174.900 0.082 0.000 1.331 67 G CA -0.645 44.411 45.100 -0.074 0.000 0.891 67 G HN 0.265 nan 8.290 nan 0.000 0.539 68 H N 1.357 120.473 119.070 0.076 0.000 3.038 68 H HA 0.167 4.722 4.556 -0.002 0.000 0.338 68 H C -0.780 174.673 175.328 0.209 0.000 1.041 68 H CA -0.245 55.882 56.048 0.131 0.000 1.394 68 H CB 0.250 30.062 29.762 0.082 0.000 1.357 68 H HN 0.226 nan 8.280 nan 0.000 0.600 69 P HA -0.165 nan 4.420 nan 0.000 0.216 69 P C 0.117 177.547 177.300 0.216 0.000 1.153 69 P CA 1.462 64.805 63.100 0.405 0.000 0.858 69 P CB 0.214 32.112 31.700 0.330 0.000 0.789 70 R N -2.119 118.475 120.500 0.157 0.000 3.301 70 R HA -0.185 4.154 4.340 -0.002 0.000 0.249 70 R C 0.562 176.903 176.300 0.068 0.000 0.964 70 R CA -0.361 55.797 56.100 0.097 0.000 0.653 70 R CB -1.755 28.607 30.300 0.103 0.000 1.043 70 R HN 0.160 nan 8.270 nan 0.000 0.454 71 L N 0.451 121.696 121.223 0.036 0.000 2.083 71 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 71 L C 2.592 179.542 176.870 0.133 0.000 1.083 71 L CA 1.701 56.576 54.840 0.059 0.000 0.752 71 L CB -0.517 41.486 42.059 -0.094 0.000 0.899 71 L HN 0.283 nan 8.230 nan 0.000 0.433 72 R N -1.120 119.394 120.500 0.024 0.000 2.096 72 R HA -0.166 4.173 4.340 -0.002 0.000 0.240 72 R C 2.027 178.351 176.300 0.040 0.000 1.139 72 R CA 1.335 57.438 56.100 0.006 0.000 0.952 72 R CB -0.450 29.831 30.300 -0.032 0.000 0.854 72 R HN 0.315 nan 8.270 nan 0.000 0.436 73 M N 0.174 119.792 119.600 0.029 0.000 2.254 73 M HA -0.067 4.412 4.480 -0.002 0.000 0.265 73 M C 1.938 178.240 176.300 0.004 0.000 1.066 73 M CA 1.220 56.525 55.300 0.010 0.000 1.123 73 M CB -0.686 31.918 32.600 0.006 0.000 1.388 73 M HN -0.034 nan 8.290 nan 0.000 0.425 74 R N -0.510 120.006 120.500 0.027 0.000 2.120 74 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 74 R C 1.590 177.831 176.300 -0.098 0.000 1.123 74 R CA 1.304 57.382 56.100 -0.036 0.000 0.975 74 R CB -1.015 29.253 30.300 -0.054 0.000 0.866 74 R HN 0.532 nan 8.270 nan 0.000 0.446 75 H N -0.536 118.560 119.070 0.044 0.000 2.575 75 H HA 0.284 4.839 4.556 -0.002 0.000 0.267 75 H C 1.705 177.059 175.328 0.044 0.000 0.966 75 H CA 0.538 56.668 56.048 0.136 0.000 1.165 75 H CB 0.250 30.032 29.762 0.033 0.000 1.433 75 H HN 0.194 nan 8.280 nan 0.000 0.544 76 A N 1.667 124.502 122.820 0.024 0.000 1.948 76 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 76 A C -0.125 177.350 177.584 -0.183 0.000 1.177 76 A CA 1.284 53.285 52.037 -0.060 0.000 0.636 76 A CB -1.254 17.707 19.000 -0.065 0.000 0.815 76 A HN 0.307 nan 8.150 nan 0.000 0.449 77 P HA -0.048 nan 4.420 nan 0.000 0.223 77 P C -0.221 176.622 177.300 -0.762 0.000 1.144 77 P CA 0.834 63.525 63.100 -0.682 0.000 0.783 77 P CB -0.080 30.983 31.700 -1.062 0.000 0.771 78 F N -1.502 118.434 119.950 -0.023 0.000 2.522 78 F HA 0.430 4.956 4.527 -0.001 0.000 0.324 78 F C 1.062 176.858 175.800 -0.006 0.000 1.077 78 F CA -1.238 56.753 58.000 -0.015 0.000 0.944 78 F CB 1.215 40.197 39.000 -0.030 0.000 1.175 78 F HN -0.562 nan 8.300 nan 0.000 0.468 79 R N 2.824 123.436 120.500 0.187 0.000 2.296 79 R HA 0.411 4.750 4.340 -0.002 0.000 0.327 79 R C -1.020 175.341 176.300 0.101 0.000 1.137 79 R CA -0.190 55.974 56.100 0.107 0.000 1.020 79 R CB 0.117 30.485 30.300 0.114 0.000 1.110 79 R HN 0.605 nan 8.270 nan 0.000 0.499 80 I N 2.818 123.423 120.570 0.059 0.000 2.306 80 I HA 0.074 4.243 4.170 -0.002 0.000 0.288 80 I C 0.807 176.917 176.117 -0.013 0.000 1.036 80 I CA -0.131 61.184 61.300 0.026 0.000 1.221 80 I CB 1.164 39.157 38.000 -0.012 0.000 1.385 80 I HN 0.515 nan 8.210 nan 0.000 0.472 81 S N 5.359 121.069 115.700 0.017 0.000 2.745 81 S HA 0.412 4.881 4.470 -0.002 0.000 0.292 81 S C 0.915 175.533 174.600 0.030 0.000 1.127 81 S CA -0.676 57.529 58.200 0.008 0.000 1.007 81 S CB 1.145 64.370 63.200 0.043 0.000 1.165 81 S HN 0.423 nan 8.310 nan 0.000 0.544 82 L N 0.655 121.903 121.223 0.043 0.000 2.127 82 L HA 0.006 4.345 4.340 -0.002 0.000 0.211 82 L C 2.249 179.164 176.870 0.075 0.000 1.089 82 L CA 1.349 56.227 54.840 0.064 0.000 0.757 82 L CB -1.036 41.061 42.059 0.064 0.000 0.899 82 L HN 0.677 nan 8.230 nan 0.000 0.434 83 I N -1.064 119.552 120.570 0.078 0.000 2.226 83 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 83 I C 2.249 178.426 176.117 0.100 0.000 1.100 83 I CA 1.083 62.434 61.300 0.085 0.000 1.374 83 I CB -0.271 37.781 38.000 0.087 0.000 1.057 83 I HN 0.237 nan 8.210 nan 0.000 0.413 84 E N 0.483 120.743 120.200 0.100 0.000 2.072 84 E HA -0.156 4.193 4.350 -0.002 0.000 0.190 84 E C 2.185 178.880 176.600 0.158 0.000 0.982 84 E CA 0.642 57.117 56.400 0.125 0.000 0.803 84 E CB -0.239 29.520 29.700 0.097 0.000 0.755 84 E HN 0.235 nan 8.360 nan 0.000 0.453 85 R N 0.883 121.444 120.500 0.102 0.000 2.083 85 R HA -0.199 4.140 4.340 -0.002 0.000 0.237 85 R C 1.084 177.502 176.300 0.196 0.000 1.137 85 R CA 1.936 58.096 56.100 0.100 0.000 0.951 85 R CB -0.186 30.147 30.300 0.054 0.000 0.851 85 R HN 0.128 nan 8.270 nan 0.000 0.434 86 D N -0.027 120.468 120.400 0.158 0.000 2.178 86 D HA -0.074 4.565 4.640 -0.002 0.000 0.202 86 D C 1.677 178.086 176.300 0.182 0.000 0.974 86 D CA 1.356 55.450 54.000 0.156 0.000 0.841 86 D CB -0.155 40.707 40.800 0.103 0.000 0.953 86 D HN 0.397 nan 8.370 nan 0.000 0.478 87 A N -0.081 122.849 122.820 0.182 0.000 1.873 87 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 87 A C 2.177 179.899 177.584 0.230 0.000 1.186 87 A CA 1.132 53.266 52.037 0.163 0.000 0.616 87 A CB -1.214 17.867 19.000 0.134 0.000 0.823 87 A HN 0.368 nan 8.150 nan 0.000 0.442 88 W N 0.670 122.052 121.300 0.138 0.000 2.333 88 W HA -0.208 4.452 4.660 -0.001 0.000 0.316 88 W C 1.872 178.541 176.519 0.249 0.000 1.215 88 W CA 2.149 59.640 57.345 0.243 0.000 1.278 88 W CB -0.263 29.316 29.460 0.197 0.000 1.154 88 W HN 0.264 nan 8.180 nan 0.000 0.486 89 L N 0.018 121.564 121.223 0.538 0.000 2.083 89 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 89 L C 2.647 179.723 176.870 0.344 0.000 1.083 89 L CA 1.681 56.771 54.840 0.417 0.000 0.752 89 L CB -0.917 41.393 42.059 0.417 0.000 0.899 89 L HN -0.003 nan 8.230 nan 0.000 0.433 90 R N -0.375 120.273 120.500 0.247 0.000 2.080 90 R HA -0.203 4.136 4.340 -0.002 0.000 0.236 90 R C 2.474 178.838 176.300 0.106 0.000 1.137 90 R CA 2.331 58.526 56.100 0.158 0.000 0.943 90 R CB -0.575 29.778 30.300 0.088 0.000 0.846 90 R HN 0.364 nan 8.270 nan 0.000 0.431 91 C N 0.009 119.334 119.300 0.042 0.000 2.413 91 C HA -0.086 4.372 4.460 -0.002 0.000 0.276 91 C C 2.612 177.649 174.990 0.077 0.000 1.236 91 C CA 0.715 59.705 59.018 -0.048 0.000 1.735 91 C CB -0.750 26.794 27.740 -0.327 0.000 2.031 91 C HN 0.605 nan 8.230 nan 0.000 0.474 92 M N -0.022 119.610 119.600 0.052 0.000 2.175 92 M HA -0.081 4.398 4.480 -0.002 0.000 0.264 92 M C 2.132 178.352 176.300 -0.132 0.000 1.063 92 M CA 1.679 56.868 55.300 -0.186 0.000 1.119 92 M CB -1.050 31.123 32.600 -0.711 0.000 1.377 92 M HN 0.442 nan 8.290 nan 0.000 0.415 93 H N -1.165 117.894 119.070 -0.018 0.000 2.387 93 H HA -0.082 4.473 4.556 -0.002 0.000 0.299 93 H C 1.881 177.203 175.328 -0.010 0.000 1.090 93 H CA 2.081 58.128 56.048 -0.001 0.000 1.332 93 H CB -0.506 29.265 29.762 0.016 0.000 1.386 93 H HN 0.369 nan 8.280 nan 0.000 0.516 94 T N 0.912 115.528 114.554 0.104 0.000 2.643 94 T HA -0.139 4.210 4.350 -0.002 0.000 0.264 94 T C 2.341 177.051 174.700 0.017 0.000 1.045 94 T CA 1.405 63.531 62.100 0.042 0.000 1.155 94 T CB -0.511 68.363 68.868 0.011 0.000 0.863 94 T HN 0.448 nan 8.240 nan 0.000 0.420 95 A N 1.000 123.828 122.820 0.012 0.000 1.873 95 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 95 A C 2.604 180.173 177.584 -0.025 0.000 1.193 95 A CA 1.955 53.995 52.037 0.004 0.000 0.629 95 A CB -1.220 17.807 19.000 0.044 0.000 0.826 95 A HN 0.361 nan 8.150 nan 0.000 0.447 96 V N -0.304 119.584 119.914 -0.044 0.000 2.407 96 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 96 V C 2.979 179.053 176.094 -0.034 0.000 1.055 96 V CA 1.835 64.097 62.300 -0.062 0.000 1.049 96 V CB -1.191 30.584 31.823 -0.081 0.000 0.662 96 V HN 0.635 nan 8.190 nan 0.000 0.455 97 A N 0.537 123.358 122.820 0.001 0.000 2.125 97 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 97 A C 2.443 180.020 177.584 -0.012 0.000 1.156 97 A CA 1.788 53.830 52.037 0.007 0.000 0.671 97 A CB -0.561 18.457 19.000 0.030 0.000 0.794 97 A HN 0.688 nan 8.150 nan 0.000 0.459 98 S N -0.675 115.013 115.700 -0.019 0.000 2.522 98 S HA 0.127 4.596 4.470 -0.002 0.000 0.227 98 S C 0.622 175.199 174.600 -0.039 0.000 0.986 98 S CA -0.069 58.115 58.200 -0.025 0.000 0.929 98 S CB -0.338 62.849 63.200 -0.021 0.000 0.769 98 S HN 0.270 nan 8.310 nan 0.000 0.529 99 I N 4.361 124.898 120.570 -0.054 0.000 2.371 99 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 99 I C 0.091 176.169 176.117 -0.066 0.000 1.028 99 I CA -0.946 60.309 61.300 -0.075 0.000 1.345 99 I CB 0.342 38.274 38.000 -0.113 0.000 1.407 99 I HN 0.334 nan 8.210 nan 0.000 0.501 100 D N 3.865 124.226 120.400 -0.064 0.000 2.368 100 D HA 0.011 4.650 4.640 -0.002 0.000 0.240 100 D C 1.045 177.305 176.300 -0.066 0.000 1.169 100 D CA -0.394 53.572 54.000 -0.056 0.000 0.906 100 D CB 0.685 41.455 40.800 -0.051 0.000 1.187 100 D HN 0.511 nan 8.370 nan 0.000 0.435 101 S N 0.339 116.007 115.700 -0.054 0.000 2.453 101 S HA -0.170 4.299 4.470 -0.002 0.000 0.231 101 S C 1.314 175.872 174.600 -0.069 0.000 1.005 101 S CA 0.589 58.756 58.200 -0.055 0.000 0.949 101 S CB -0.595 62.583 63.200 -0.037 0.000 0.774 101 S HN 0.646 nan 8.310 nan 0.000 0.510 102 E N 1.439 121.597 120.200 -0.069 0.000 2.047 102 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 102 E C 2.028 178.562 176.600 -0.109 0.000 0.987 102 E CA 1.637 57.990 56.400 -0.077 0.000 0.799 102 E CB -0.548 29.114 29.700 -0.063 0.000 0.752 102 E HN 0.538 nan 8.360 nan 0.000 0.449 103 T N 1.305 115.788 114.554 -0.119 0.000 2.701 103 T HA -0.039 4.310 4.350 -0.002 0.000 0.263 103 T C 0.895 175.469 174.700 -0.210 0.000 1.040 103 T CA 0.674 62.679 62.100 -0.159 0.000 1.147 103 T CB 0.043 68.823 68.868 -0.147 0.000 0.865 103 T HN 0.011 nan 8.240 nan 0.000 0.426 104 L N 2.528 123.644 121.223 -0.179 0.000 2.283 104 L HA 0.289 4.628 4.340 -0.002 0.000 0.281 104 L C -0.552 176.245 176.870 -0.121 0.000 1.033 104 L CA -0.619 54.108 54.840 -0.189 0.000 0.848 104 L CB 0.877 42.838 42.059 -0.163 0.000 1.226 104 L HN 0.120 nan 8.230 nan 0.000 0.429 105 D N 2.122 122.447 120.400 -0.124 0.000 2.383 105 D HA -0.124 4.514 4.640 -0.002 0.000 0.233 105 D C 0.788 177.093 176.300 0.009 0.000 1.233 105 D CA 0.239 54.223 54.000 -0.027 0.000 0.881 105 D CB 0.929 41.786 40.800 0.096 0.000 1.212 105 D HN 0.493 nan 8.370 nan 0.000 0.467 106 D N 0.723 121.132 120.400 0.015 0.000 2.117 106 D HA -0.114 4.524 4.640 -0.002 0.000 0.198 106 D C 1.702 178.022 176.300 0.032 0.000 0.982 106 D CA 1.070 55.082 54.000 0.020 0.000 0.828 106 D CB 0.079 40.888 40.800 0.014 0.000 0.967 106 D HN 0.518 nan 8.370 nan 0.000 0.464 107 E N -0.428 119.792 120.200 0.034 0.000 2.072 107 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 107 E C 1.883 178.461 176.600 -0.036 0.000 0.985 107 E CA 0.792 57.190 56.400 -0.004 0.000 0.801 107 E CB -0.139 29.537 29.700 -0.039 0.000 0.750 107 E HN 0.440 nan 8.360 nan 0.000 0.452 108 H N 0.161 119.197 119.070 -0.056 0.000 2.436 108 H HA 0.055 4.610 4.556 -0.002 0.000 0.294 108 H C 2.058 177.404 175.328 0.031 0.000 1.048 108 H CA 1.133 57.123 56.048 -0.097 0.000 1.353 108 H CB 0.114 29.601 29.762 -0.458 0.000 1.414 108 H HN -0.037 nan 8.280 nan 0.000 0.536 109 R N 0.828 121.382 120.500 0.090 0.000 2.073 109 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 109 R C 2.378 178.727 176.300 0.082 0.000 1.134 109 R CA 1.479 57.612 56.100 0.056 0.000 0.952 109 R CB -0.019 30.296 30.300 0.025 0.000 0.850 109 R HN 0.215 nan 8.270 nan 0.000 0.433 110 R N 0.590 121.140 120.500 0.084 0.000 2.073 110 R HA -0.187 4.152 4.340 -0.002 0.000 0.234 110 R C 2.138 178.518 176.300 0.133 0.000 1.134 110 R CA 2.060 58.217 56.100 0.096 0.000 0.952 110 R CB -0.285 30.060 30.300 0.075 0.000 0.850 110 R HN 0.353 nan 8.270 nan 0.000 0.433 111 E N 0.195 120.487 120.200 0.153 0.000 2.058 111 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 111 E C 2.041 178.793 176.600 0.252 0.000 0.997 111 E CA 1.491 58.023 56.400 0.221 0.000 0.801 111 E CB -0.099 29.775 29.700 0.289 0.000 0.746 111 E HN 0.265 nan 8.360 nan 0.000 0.450 112 L N 0.547 121.847 121.223 0.128 0.000 1.994 112 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 112 L C 2.186 179.196 176.870 0.233 0.000 1.071 112 L CA 1.442 56.313 54.840 0.051 0.000 0.745 112 L CB -0.612 41.385 42.059 -0.105 0.000 0.892 112 L HN 0.188 nan 8.230 nan 0.000 0.431 113 L N -0.104 121.202 121.223 0.138 0.000 2.079 113 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 113 L C 2.270 179.228 176.870 0.148 0.000 1.081 113 L CA 1.591 56.492 54.840 0.101 0.000 0.752 113 L CB -1.475 40.646 42.059 0.104 0.000 0.896 113 L HN 0.350 nan 8.230 nan 0.000 0.433 114 D N -2.034 118.476 120.400 0.184 0.000 2.144 114 D HA -0.253 4.386 4.640 -0.002 0.000 0.199 114 D C 2.075 178.488 176.300 0.189 0.000 0.984 114 D CA 1.161 55.264 54.000 0.172 0.000 0.834 114 D CB -0.131 40.774 40.800 0.175 0.000 0.955 114 D HN 0.432 nan 8.370 nan 0.000 0.465 115 Y N 1.129 121.535 120.300 0.177 0.000 2.133 115 Y HA -0.134 4.415 4.550 -0.002 0.000 0.287 115 Y C 2.147 178.097 175.900 0.083 0.000 1.134 115 Y CA 1.323 59.510 58.100 0.146 0.000 1.133 115 Y CB -0.372 38.256 38.460 0.279 0.000 0.987 115 Y HN -0.113 nan 8.280 nan 0.000 0.502 116 L N 0.340 121.542 121.223 -0.036 0.000 2.013 116 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 116 L C 2.609 179.417 176.870 -0.104 0.000 1.073 116 L CA 1.661 56.446 54.840 -0.093 0.000 0.753 116 L CB -0.666 41.486 42.059 0.155 0.000 0.890 116 L HN 0.325 nan 8.230 nan 0.000 0.432 117 E N -0.263 119.931 120.200 -0.009 0.000 2.058 117 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 117 E C 2.141 178.715 176.600 -0.044 0.000 0.997 117 E CA 1.427 57.844 56.400 0.028 0.000 0.801 117 E CB -0.217 29.534 29.700 0.084 0.000 0.746 117 E HN 0.395 nan 8.360 nan 0.000 0.450 118 M N 0.707 120.253 119.600 -0.090 0.000 2.099 118 M HA -0.115 4.364 4.480 -0.002 0.000 0.262 118 M C 2.178 178.358 176.300 -0.200 0.000 1.067 118 M CA 1.756 56.999 55.300 -0.094 0.000 1.124 118 M CB -0.598 31.964 32.600 -0.064 0.000 1.353 118 M HN 0.004 nan 8.290 nan 0.000 0.410 119 A N 0.278 122.840 122.820 -0.430 0.000 1.877 119 A HA -0.002 4.316 4.320 -0.002 0.000 0.216 119 A C 2.405 179.702 177.584 -0.478 0.000 1.186 119 A CA 2.313 54.029 52.037 -0.535 0.000 0.620 119 A CB -1.268 17.201 19.000 -0.885 0.000 0.822 119 A HN 0.652 nan 8.150 nan 0.000 0.443 120 A N -0.937 121.601 122.820 -0.470 0.000 1.908 120 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 120 A C 2.061 179.483 177.584 -0.271 0.000 1.181 120 A CA 2.271 54.015 52.037 -0.489 0.000 0.627 120 A CB -0.934 17.874 19.000 -0.319 0.000 0.818 120 A HN 0.752 nan 8.150 nan 0.000 0.445 121 H N 0.948 119.883 119.070 -0.226 0.000 2.387 121 H HA -0.100 4.455 4.556 -0.002 0.000 0.299 121 H C 2.347 177.571 175.328 -0.175 0.000 1.090 121 H CA 2.040 57.993 56.048 -0.158 0.000 1.332 121 H CB -0.208 29.492 29.762 -0.103 0.000 1.386 121 H HN 0.539 nan 8.280 nan 0.000 0.516 122 S N -0.648 114.893 115.700 -0.265 0.000 2.469 122 S HA -0.075 4.394 4.470 -0.002 0.000 0.238 122 S C 1.755 176.163 174.600 -0.319 0.000 0.998 122 S CA 1.113 59.139 58.200 -0.290 0.000 0.957 122 S CB -0.319 62.755 63.200 -0.210 0.000 0.764 122 S HN 0.478 nan 8.310 nan 0.000 0.514 123 L N 1.301 122.303 121.223 -0.368 0.000 2.640 123 L HA 0.339 4.678 4.340 -0.002 0.000 0.230 123 L C 0.010 176.705 176.870 -0.292 0.000 1.123 123 L CA -0.316 54.295 54.840 -0.381 0.000 0.900 123 L CB 0.396 42.084 42.059 -0.619 0.000 1.146 123 L HN 0.125 nan 8.230 nan 0.000 0.484 124 V N 2.812 122.557 119.914 -0.283 0.000 2.540 124 V HA -0.078 4.040 4.120 -0.002 0.000 0.297 124 V C 0.682 176.668 176.094 -0.180 0.000 1.024 124 V CA 0.643 62.818 62.300 -0.207 0.000 1.105 124 V CB 0.547 32.240 31.823 -0.218 0.000 0.938 124 V HN 0.635 nan 8.190 nan 0.000 0.482 125 N N 1.544 120.169 118.700 -0.126 0.000 2.116 125 N HA 0.134 4.873 4.740 -0.002 0.000 0.230 125 N C -0.267 175.175 175.510 -0.114 0.000 1.326 125 N CA 0.076 53.060 53.050 -0.110 0.000 0.867 125 N CB 1.079 39.519 38.487 -0.078 0.000 1.174 125 N HN 0.515 nan 8.380 nan 0.000 0.506 126 S N 0.149 115.771 115.700 -0.130 0.000 2.537 126 S HA 0.518 4.987 4.470 -0.002 0.000 0.270 126 S C -2.467 171.986 174.600 -0.246 0.000 1.142 126 S CA -1.061 57.021 58.200 -0.197 0.000 0.870 126 S CB 1.678 64.790 63.200 -0.146 0.000 1.112 126 S HN -0.073 nan 8.310 nan 0.000 0.466 127 P HA 0.210 nan 4.420 nan 0.000 0.231 127 P C -0.028 177.112 177.300 -0.267 0.000 1.168 127 P CA 0.583 63.446 63.100 -0.394 0.000 0.779 127 P CB -0.396 30.987 31.700 -0.528 0.000 0.844 128 F N 0.000 119.959 119.950 0.015 0.000 2.286 128 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 128 F CA 0.000 58.013 58.000 0.021 0.000 1.383 128 F CB 0.000 39.011 39.000 0.018 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574