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 1m5q_1_E DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.800 175.800 0.000 0.000 0.967 12 F CA 0.000 58.001 58.000 0.001 0.000 1.383 12 F CB 0.000 39.006 39.000 0.011 0.000 1.145 13 V N 0.907 120.876 119.914 0.091 0.000 2.324 13 V HA -0.323 3.797 4.120 0.001 0.000 0.250 13 V C 2.688 178.836 176.094 0.089 0.000 1.060 13 V CA 2.760 65.109 62.300 0.081 0.000 1.042 13 V CB -0.869 30.953 31.823 -0.000 0.000 0.650 13 V HN 0.666 nan 8.190 nan 0.000 0.450 14 A N -0.038 122.825 122.820 0.072 0.000 1.858 14 A HA -0.245 4.075 4.320 0.001 0.000 0.216 14 A C 2.124 179.747 177.584 0.064 0.000 1.190 14 A CA 2.026 54.093 52.037 0.050 0.000 0.617 14 A CB -0.575 18.443 19.000 0.029 0.000 0.827 14 A HN 0.560 nan 8.150 nan 0.000 0.443 15 E N 0.269 120.527 120.200 0.096 0.000 2.058 15 E HA -0.151 4.200 4.350 0.001 0.000 0.194 15 E C 1.933 178.568 176.600 0.059 0.000 0.997 15 E CA 1.247 57.691 56.400 0.073 0.000 0.801 15 E CB -0.388 29.357 29.700 0.075 0.000 0.746 15 E HN 0.606 nan 8.360 nan 0.000 0.450 16 L N 0.606 121.886 121.223 0.095 0.000 2.083 16 L HA -0.200 4.141 4.340 0.001 0.000 0.209 16 L C 1.922 178.825 176.870 0.056 0.000 1.083 16 L CA 1.184 56.068 54.840 0.074 0.000 0.752 16 L CB -0.446 41.695 42.059 0.136 0.000 0.899 16 L HN 0.178 nan 8.230 nan 0.000 0.433 17 N N 0.146 118.880 118.700 0.057 0.000 2.205 17 N HA -0.232 4.508 4.740 0.001 0.000 0.186 17 N C 1.629 177.158 175.510 0.032 0.000 1.015 17 N CA 1.106 54.178 53.050 0.038 0.000 0.862 17 N CB -0.252 38.254 38.487 0.032 0.000 0.986 17 N HN 0.292 nan 8.380 nan 0.000 0.429 18 N N 0.368 119.088 118.700 0.033 0.000 2.381 18 N HA -0.086 4.654 4.740 0.001 0.000 0.182 18 N C 0.778 176.307 175.510 0.030 0.000 1.025 18 N CA 0.583 53.653 53.050 0.034 0.000 0.888 18 N CB 0.076 38.585 38.487 0.036 0.000 0.965 18 N HN 0.294 nan 8.380 nan 0.000 0.438 19 L N 1.030 122.268 121.223 0.026 0.000 2.592 19 L HA 0.211 4.551 4.340 0.001 0.000 0.227 19 L C 0.422 177.306 176.870 0.024 0.000 1.127 19 L CA -0.223 54.630 54.840 0.021 0.000 0.884 19 L CB 0.023 42.088 42.059 0.011 0.000 1.065 19 L HN 0.093 nan 8.230 nan 0.000 0.457 20 L N 0.658 121.895 121.223 0.024 0.000 2.540 20 L HA 0.039 4.379 4.340 0.001 0.000 0.276 20 L C 1.449 178.334 176.870 0.025 0.000 1.212 20 L CA 1.019 55.870 54.840 0.019 0.000 0.893 20 L CB 0.234 42.294 42.059 0.002 0.000 1.138 20 L HN 0.394 nan 8.230 nan 0.000 0.491 21 G N 1.829 110.651 108.800 0.036 0.000 2.241 21 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 21 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 21 G C 0.370 175.293 174.900 0.038 0.000 0.998 21 G CA -0.435 44.691 45.100 0.043 0.000 0.621 21 G HN 0.458 nan 8.290 nan 0.000 0.519 22 R N 1.016 121.535 120.500 0.032 0.000 2.549 22 R HA 0.585 4.926 4.340 0.001 0.000 0.267 22 R C 0.232 176.547 176.300 0.026 0.000 1.045 22 R CA -0.870 55.245 56.100 0.025 0.000 1.115 22 R CB 0.498 30.809 30.300 0.018 0.000 1.121 22 R HN 0.536 nan 8.270 nan 0.000 0.543 23 E N 1.219 121.432 120.200 0.021 0.000 2.289 23 E HA 0.305 4.655 4.350 0.001 0.000 0.278 23 E C -0.588 176.023 176.600 0.018 0.000 1.032 23 E CA -0.530 55.882 56.400 0.021 0.000 0.854 23 E CB 0.767 30.477 29.700 0.017 0.000 1.046 23 E HN 0.389 nan 8.360 nan 0.000 0.409 24 V N 0.885 120.813 119.914 0.024 0.000 3.160 24 V HA 0.508 4.628 4.120 0.001 0.000 0.310 24 V C -1.076 175.036 176.094 0.029 0.000 1.181 24 V CA -1.099 61.213 62.300 0.020 0.000 1.047 24 V CB 1.748 33.582 31.823 0.018 0.000 1.068 24 V HN 0.780 nan 8.190 nan 0.000 0.441 25 Q N 0.733 120.548 119.800 0.024 0.000 2.333 25 Q HA 0.755 5.096 4.340 0.001 0.000 0.267 25 Q C -1.911 174.096 176.000 0.012 0.000 1.012 25 Q CA -0.653 55.165 55.803 0.025 0.000 0.824 25 Q CB 2.283 31.031 28.738 0.016 0.000 1.290 25 Q HN 0.821 nan 8.270 nan 0.000 0.449 26 V N 4.066 123.997 119.914 0.028 0.000 2.409 26 V HA 0.395 4.515 4.120 0.001 0.000 0.291 26 V C -0.426 175.645 176.094 -0.038 0.000 1.020 26 V CA -0.798 61.503 62.300 0.001 0.000 0.848 26 V CB 1.698 33.558 31.823 0.061 0.000 0.990 26 V HN 0.595 nan 8.190 nan 0.000 0.430 27 V N 6.525 126.313 119.914 -0.209 0.000 2.370 27 V HA 0.444 4.565 4.120 0.001 0.000 0.279 27 V C 0.072 176.105 176.094 -0.103 0.000 1.029 27 V CA -0.331 61.828 62.300 -0.234 0.000 0.870 27 V CB 1.399 32.853 31.823 -0.614 0.000 0.984 27 V HN 0.621 nan 8.190 nan 0.000 0.451 28 L N 3.746 124.977 121.223 0.013 0.000 2.375 28 L HA 0.414 4.754 4.340 0.001 0.000 0.268 28 L C 1.506 178.431 176.870 0.092 0.000 1.058 28 L CA -0.362 54.528 54.840 0.083 0.000 0.803 28 L CB 1.798 43.931 42.059 0.123 0.000 1.212 28 L HN 0.755 nan 8.230 nan 0.000 0.451 29 S N -0.477 115.313 115.700 0.151 0.000 2.561 29 S HA -0.109 4.361 4.470 0.001 0.000 0.225 29 S C 1.064 175.743 174.600 0.132 0.000 0.977 29 S CA 0.608 58.895 58.200 0.145 0.000 0.926 29 S CB -0.474 62.825 63.200 0.164 0.000 0.769 29 S HN 0.842 nan 8.310 nan 0.000 0.533 30 N N 1.033 119.800 118.700 0.112 0.000 2.383 30 N HA 0.231 4.972 4.740 0.001 0.000 0.192 30 N C 1.249 176.786 175.510 0.044 0.000 1.141 30 N CA 0.663 53.749 53.050 0.060 0.000 0.851 30 N CB -0.313 38.178 38.487 0.006 0.000 0.976 30 N HN 0.570 nan 8.380 nan 0.000 0.465 31 G N -0.365 108.464 108.800 0.049 0.000 2.234 31 G HA2 -0.274 3.686 3.960 0.001 0.000 0.235 31 G HA3 -0.274 3.686 3.960 0.001 0.000 0.235 31 G C -0.199 174.708 174.900 0.012 0.000 0.997 31 G CA 0.050 45.168 45.100 0.030 0.000 0.623 31 G HN 0.480 nan 8.290 nan 0.000 0.514 32 E N -0.254 119.959 120.200 0.023 0.000 2.392 32 E HA 0.511 4.862 4.350 0.001 0.000 0.259 32 E C -0.350 176.234 176.600 -0.027 0.000 1.108 32 E CA 0.021 56.412 56.400 -0.015 0.000 0.916 32 E CB 1.815 31.557 29.700 0.071 0.000 0.989 32 E HN 0.218 nan 8.360 nan 0.000 0.432 33 V N 2.477 122.299 119.914 -0.154 0.000 2.612 33 V HA 0.223 4.344 4.120 0.001 0.000 0.301 33 V C -1.455 174.481 176.094 -0.264 0.000 1.059 33 V CA -0.803 61.429 62.300 -0.113 0.000 0.886 33 V CB 0.740 32.505 31.823 -0.096 0.000 1.007 33 V HN 0.549 nan 8.190 nan 0.000 0.426 34 Y N 3.016 123.310 120.300 -0.009 0.000 2.377 34 Y HA 0.650 5.200 4.550 0.001 0.000 0.339 34 Y C 0.201 176.102 175.900 0.002 0.000 1.011 34 Y CA -0.488 57.616 58.100 0.007 0.000 1.093 34 Y CB 2.071 40.534 38.460 0.005 0.000 1.201 34 Y HN 0.543 nan 8.280 nan 0.000 0.455 35 K N 1.941 122.405 120.400 0.107 0.000 2.270 35 K HA 0.832 5.153 4.320 0.001 0.000 0.255 35 K C -0.552 176.101 176.600 0.089 0.000 0.936 35 K CA -0.433 55.896 56.287 0.070 0.000 0.809 35 K CB 1.532 34.045 32.500 0.023 0.000 1.131 35 K HN 0.879 nan 8.250 nan 0.000 0.427 36 G N 0.884 109.725 108.800 0.068 0.000 2.342 36 G HA2 0.226 4.187 3.960 0.001 0.000 0.297 36 G HA3 0.226 4.187 3.960 0.001 0.000 0.297 36 G C -1.639 173.287 174.900 0.043 0.000 1.313 36 G CA -0.820 44.314 45.100 0.056 0.000 0.830 36 G HN 0.402 nan 8.290 nan 0.000 0.506 37 V N 1.235 121.171 119.914 0.037 0.000 2.530 37 V HA 0.305 4.425 4.120 0.001 0.000 0.282 37 V C 0.982 177.111 176.094 0.060 0.000 1.048 37 V CA -0.547 61.780 62.300 0.045 0.000 0.997 37 V CB 1.419 33.272 31.823 0.050 0.000 0.987 37 V HN 0.616 nan 8.190 nan 0.000 0.477 38 L N 4.470 125.728 121.223 0.058 0.000 2.485 38 L HA 0.122 4.462 4.340 0.001 0.000 0.279 38 L C 1.170 178.096 176.870 0.092 0.000 1.124 38 L CA 0.039 54.917 54.840 0.064 0.000 0.888 38 L CB 0.197 42.283 42.059 0.045 0.000 1.217 38 L HN 0.868 nan 8.230 nan 0.000 0.464 39 H N 4.045 123.110 119.070 -0.008 0.000 2.486 39 H HA 0.389 4.945 4.556 0.001 0.000 0.287 39 H C -0.052 175.284 175.328 0.014 0.000 1.010 39 H CA 0.844 56.888 56.048 -0.006 0.000 1.324 39 H CB 0.596 30.336 29.762 -0.037 0.000 1.446 39 H HN 0.633 nan 8.280 nan 0.000 0.537 40 A N -0.072 122.752 122.820 0.006 0.000 2.594 40 A HA 0.585 4.905 4.320 0.001 0.000 0.296 40 A C -1.805 175.805 177.584 0.043 0.000 1.061 40 A CA -0.434 51.590 52.037 -0.021 0.000 0.689 40 A CB 1.272 20.278 19.000 0.010 0.000 1.280 40 A HN 0.061 nan 8.150 nan 0.000 0.406 41 V N 2.592 122.528 119.914 0.037 0.000 2.733 41 V HA 0.576 4.696 4.120 0.001 0.000 0.306 41 V C -1.069 175.052 176.094 0.044 0.000 1.084 41 V CA -0.592 61.743 62.300 0.058 0.000 0.905 41 V CB 1.954 33.816 31.823 0.066 0.000 1.010 41 V HN 1.132 nan 8.190 nan 0.000 0.424 42 D N 2.338 122.765 120.400 0.045 0.000 2.506 42 D HA 0.329 4.970 4.640 0.001 0.000 0.254 42 D C 0.633 176.926 176.300 -0.012 0.000 1.089 42 D CA -0.869 53.143 54.000 0.020 0.000 1.050 42 D CB 0.612 41.428 40.800 0.027 0.000 1.221 42 D HN 0.159 nan 8.370 nan 0.000 0.589 43 N N -0.488 118.192 118.700 -0.034 0.000 2.289 43 N HA -0.138 4.602 4.740 0.001 0.000 0.184 43 N C 1.064 176.494 175.510 -0.134 0.000 1.016 43 N CA 0.920 53.928 53.050 -0.070 0.000 0.872 43 N CB -0.189 38.258 38.487 -0.067 0.000 0.973 43 N HN 0.536 nan 8.380 nan 0.000 0.433 44 Q N 0.119 119.825 119.800 -0.157 0.000 2.403 44 Q HA 0.161 4.502 4.340 0.001 0.000 0.203 44 Q C -0.222 175.570 176.000 -0.347 0.000 0.932 44 Q CA -0.183 55.413 55.803 -0.345 0.000 0.945 44 Q CB 0.454 28.960 28.738 -0.386 0.000 1.045 44 Q HN 0.044 nan 8.270 nan 0.000 0.511 45 L N 0.487 121.640 121.223 -0.116 0.000 4.140 45 L HA -0.207 4.133 4.340 0.001 0.000 0.406 45 L C -0.616 176.337 176.870 0.139 0.000 1.175 45 L CA 0.577 55.425 54.840 0.014 0.000 0.939 45 L CB -2.543 39.512 42.059 -0.007 0.000 2.105 45 L HN 0.361 nan 8.230 nan 0.000 0.803 46 N N 0.349 119.140 118.700 0.151 0.000 2.482 46 N HA 0.569 5.310 4.740 0.001 0.000 0.260 46 N C 0.324 175.924 175.510 0.150 0.000 1.236 46 N CA 0.072 53.245 53.050 0.206 0.000 0.938 46 N CB 1.306 39.909 38.487 0.193 0.000 1.128 46 N HN 0.318 nan 8.380 nan 0.000 0.448 47 I N 0.731 121.385 120.570 0.140 0.000 2.656 47 I HA 0.232 4.403 4.170 0.001 0.000 0.292 47 I C -0.831 175.332 176.117 0.076 0.000 1.144 47 I CA -0.843 60.520 61.300 0.104 0.000 1.038 47 I CB 2.305 40.361 38.000 0.093 0.000 1.244 47 I HN -0.004 nan 8.210 nan 0.000 0.420 48 V N 6.581 126.534 119.914 0.065 0.000 2.417 48 V HA 0.510 4.631 4.120 0.001 0.000 0.291 48 V C -0.130 175.945 176.094 -0.033 0.000 1.024 48 V CA -0.544 61.739 62.300 -0.028 0.000 0.861 48 V CB 1.712 33.566 31.823 0.052 0.000 0.985 48 V HN 0.445 nan 8.190 nan 0.000 0.436 49 L N 3.637 124.776 121.223 -0.140 0.000 2.330 49 L HA 0.904 5.244 4.340 0.001 0.000 0.271 49 L C 0.218 176.999 176.870 -0.148 0.000 1.013 49 L CA -0.650 54.146 54.840 -0.074 0.000 0.816 49 L CB 1.915 43.950 42.059 -0.039 0.000 1.287 49 L HN 0.723 nan 8.230 nan 0.000 0.435 50 A N 1.447 124.216 122.820 -0.085 0.000 2.330 50 A HA 0.522 4.842 4.320 0.001 0.000 0.327 50 A C -0.172 177.386 177.584 -0.043 0.000 1.155 50 A CA -0.609 51.350 52.037 -0.130 0.000 0.803 50 A CB 0.588 19.501 19.000 -0.144 0.000 1.208 50 A HN 0.868 nan 8.150 nan 0.000 0.477 51 N N -0.636 118.045 118.700 -0.032 0.000 2.688 51 N HA -0.184 4.557 4.740 0.001 0.000 0.258 51 N C -0.035 175.501 175.510 0.043 0.000 1.016 51 N CA 1.155 54.209 53.050 0.007 0.000 0.747 51 N CB -1.266 37.218 38.487 -0.005 0.000 0.895 51 N HN 1.176 nan 8.380 nan 0.000 0.543 52 A N -0.218 122.661 122.820 0.098 0.000 2.320 52 A HA 0.823 5.143 4.320 0.001 0.000 0.334 52 A C 0.152 177.892 177.584 0.259 0.000 1.147 52 A CA -0.336 51.803 52.037 0.171 0.000 0.820 52 A CB 1.379 20.499 19.000 0.200 0.000 1.218 52 A HN 0.202 nan 8.150 nan 0.000 0.482 53 S N 0.174 115.998 115.700 0.207 0.000 2.599 53 S HA 0.510 4.980 4.470 0.001 0.000 0.287 53 S C -0.309 174.257 174.600 -0.056 0.000 1.105 53 S CA -0.902 57.372 58.200 0.123 0.000 0.899 53 S CB 1.518 64.725 63.200 0.012 0.000 1.100 53 S HN 0.931 nan 8.310 nan 0.000 0.482 54 N N 0.289 118.854 118.700 -0.224 0.000 2.671 54 N HA 0.406 5.146 4.740 0.001 0.000 0.303 54 N C 0.067 175.436 175.510 -0.236 0.000 1.277 54 N CA -0.831 51.895 53.050 -0.540 0.000 0.933 54 N CB 0.556 38.589 38.487 -0.757 0.000 1.190 54 N HN 0.128 nan 8.380 nan 0.000 0.600 55 K N 0.032 120.306 120.400 -0.209 0.000 2.147 55 K HA -0.045 4.276 4.320 0.001 0.000 0.205 55 K C 1.721 178.273 176.600 -0.080 0.000 1.049 55 K CA 1.144 57.363 56.287 -0.115 0.000 0.936 55 K CB -0.976 31.469 32.500 -0.092 0.000 0.722 55 K HN 0.704 nan 8.250 nan 0.000 0.446 56 A N 0.012 122.787 122.820 -0.075 0.000 2.239 56 A HA 0.168 4.488 4.320 0.001 0.000 0.209 56 A C 1.479 179.037 177.584 -0.044 0.000 1.171 56 A CA 1.348 53.359 52.037 -0.044 0.000 0.768 56 A CB -0.452 18.535 19.000 -0.021 0.000 0.790 56 A HN 0.394 nan 8.150 nan 0.000 0.478 57 G N -0.922 107.843 108.800 -0.058 0.000 2.175 57 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 57 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 57 G C -0.115 174.738 174.900 -0.077 0.000 0.982 57 G CA 0.234 45.299 45.100 -0.059 0.000 0.641 57 G HN 0.650 nan 8.290 nan 0.000 0.527 58 E N 0.898 121.056 120.200 -0.071 0.000 2.338 58 E HA 0.474 4.825 4.350 0.001 0.000 0.272 58 E C 0.433 176.897 176.600 -0.228 0.000 1.029 58 E CA 0.121 56.416 56.400 -0.175 0.000 0.872 58 E CB 0.650 30.299 29.700 -0.086 0.000 1.015 58 E HN 0.643 nan 8.360 nan 0.000 0.417 59 K N 1.788 121.918 120.400 -0.451 0.000 2.328 59 K HA 0.631 4.951 4.320 0.001 0.000 0.246 59 K C -1.288 174.942 176.600 -0.617 0.000 0.955 59 K CA -0.743 55.362 56.287 -0.302 0.000 0.817 59 K CB 1.354 33.777 32.500 -0.129 0.000 1.208 59 K HN 0.284 nan 8.250 nan 0.000 0.432 60 F N 0.686 120.653 119.950 0.028 0.000 2.588 60 F HA 0.303 4.830 4.527 0.001 0.000 0.310 60 F C 1.254 177.024 175.800 -0.049 0.000 1.082 60 F CA -1.080 56.915 58.000 -0.008 0.000 0.929 60 F CB 2.021 41.010 39.000 -0.017 0.000 1.254 60 F HN 0.776 nan 8.300 nan 0.000 0.455 61 N N 0.979 119.750 118.700 0.118 0.000 2.166 61 N HA -0.077 4.663 4.740 0.001 0.000 0.186 61 N C -0.088 175.377 175.510 -0.074 0.000 1.019 61 N CA 1.153 54.209 53.050 0.010 0.000 0.856 61 N CB 0.268 38.759 38.487 0.006 0.000 0.993 61 N HN 0.394 nan 8.380 nan 0.000 0.426 62 R N 0.364 120.809 120.500 -0.093 0.000 2.604 62 R HA 0.420 4.761 4.340 0.001 0.000 0.281 62 R C -1.392 174.636 176.300 -0.454 0.000 1.020 62 R CA -0.646 55.229 56.100 -0.376 0.000 0.899 62 R CB 2.223 32.191 30.300 -0.554 0.000 1.205 62 R HN -0.167 nan 8.270 nan 0.000 0.450 63 V N 4.138 123.693 119.914 -0.600 0.000 2.409 63 V HA 0.450 4.571 4.120 0.001 0.000 0.290 63 V C -0.892 174.851 176.094 -0.585 0.000 1.017 63 V CA -0.733 61.237 62.300 -0.549 0.000 0.841 63 V CB 1.345 32.854 31.823 -0.524 0.000 1.003 63 V HN 0.512 nan 8.190 nan 0.000 0.426 64 F N 5.544 125.394 119.950 -0.167 0.000 2.371 64 F HA 0.600 5.127 4.527 0.000 0.000 0.363 64 F C 0.451 176.183 175.800 -0.113 0.000 1.122 64 F CA -0.277 57.667 58.000 -0.094 0.000 1.129 64 F CB 0.631 39.592 39.000 -0.065 0.000 1.173 64 F HN 0.263 nan 8.300 nan 0.000 0.489 68 R N 0.124 120.209 120.500 -0.691 0.000 2.237 68 R HA 0.022 4.362 4.340 0.001 0.000 0.219 68 R C 0.334 176.337 176.300 -0.495 0.000 1.080 68 R CA 1.913 57.649 56.100 -0.606 0.000 0.995 68 R CB -0.268 29.573 30.300 -0.764 0.000 0.875 68 R HN 0.486 nan 8.270 nan 0.000 0.462 69 Y N -0.141 120.105 120.300 -0.089 0.000 2.458 69 Y HA 0.263 4.813 4.550 0.001 0.000 0.256 69 Y C 0.530 176.440 175.900 0.016 0.000 1.159 69 Y CA -0.365 57.718 58.100 -0.028 0.000 1.261 69 Y CB 0.587 39.025 38.460 -0.037 0.000 1.119 69 Y HN -0.125 nan 8.280 nan 0.000 0.524 70 I N 0.373 121.023 120.570 0.133 0.000 2.352 70 I HA 0.043 4.213 4.170 0.001 0.000 0.290 70 I C 0.685 176.876 176.117 0.122 0.000 1.036 70 I CA -0.137 61.240 61.300 0.129 0.000 1.336 70 I CB 1.284 39.379 38.000 0.159 0.000 1.407 70 I HN -0.033 nan 8.210 nan 0.000 0.497 71 V N 5.465 125.437 119.914 0.096 0.000 2.374 71 V HA 0.004 4.125 4.120 0.001 0.000 0.241 71 V C 0.446 176.686 176.094 0.242 0.000 1.034 71 V CA 0.981 63.371 62.300 0.151 0.000 1.037 71 V CB -0.554 31.365 31.823 0.159 0.000 0.682 71 V HN 0.852 nan 8.190 nan 0.000 0.463 72 H N -1.970 117.160 119.070 0.100 0.000 3.003 72 H HA 0.571 5.128 4.556 0.001 0.000 0.327 72 H C -2.013 173.342 175.328 0.045 0.000 1.353 72 H CA -1.161 54.933 56.048 0.077 0.000 1.142 72 H CB 1.762 31.547 29.762 0.038 0.000 1.864 72 H HN 0.081 nan 8.280 nan 0.000 0.529 73 I N 2.309 122.931 120.570 0.088 0.000 2.433 73 I HA 0.268 4.438 4.170 0.001 0.000 0.292 73 I C -0.601 175.528 176.117 0.020 0.000 1.001 73 I CA -0.153 61.151 61.300 0.008 0.000 1.119 73 I CB 1.717 39.699 38.000 -0.029 0.000 1.289 73 I HN 0.467 nan 8.210 nan 0.000 0.438 74 D N 3.691 124.113 120.400 0.037 0.000 2.575 74 D HA 0.510 5.151 4.640 0.001 0.000 0.236 74 D C -0.932 175.368 176.300 0.000 0.000 1.075 74 D CA -0.516 53.504 54.000 0.033 0.000 0.860 74 D CB 2.364 43.220 40.800 0.094 0.000 1.475 74 D HN 0.330 nan 8.370 nan 0.000 0.474 75 S N -0.650 115.039 115.700 -0.017 0.000 2.571 75 S HA 0.407 4.877 4.470 0.001 0.000 0.284 75 S C 0.449 175.037 174.600 -0.020 0.000 1.128 75 S CA -0.567 57.621 58.200 -0.019 0.000 0.970 75 S CB 1.185 64.365 63.200 -0.033 0.000 1.039 75 S HN 0.443 nan 8.310 nan 0.000 0.485 76 T N 0.795 115.341 114.554 -0.014 0.000 3.069 76 T HA 0.349 4.700 4.350 0.001 0.000 0.252 76 T C 0.309 174.997 174.700 -0.020 0.000 1.053 76 T CA -0.094 61.996 62.100 -0.016 0.000 0.964 76 T CB -0.153 68.709 68.868 -0.010 0.000 1.005 76 T HN 0.632 nan 8.240 nan 0.000 0.532 77 E N 1.508 121.696 120.200 -0.020 0.000 2.318 77 E HA 0.373 4.723 4.350 0.001 0.000 0.265 77 E C -0.168 176.412 176.600 -0.033 0.000 1.069 77 E CA -0.765 55.622 56.400 -0.022 0.000 0.893 77 E CB 1.162 30.855 29.700 -0.013 0.000 1.076 77 E HN 0.176 nan 8.360 nan 0.000 0.414 78 R N 2.556 123.033 120.500 -0.038 0.000 2.423 78 R HA 0.187 4.528 4.340 0.001 0.000 0.293 78 R C -0.748 175.522 176.300 -0.050 0.000 1.196 78 R CA -0.482 55.583 56.100 -0.059 0.000 1.262 78 R CB 0.306 30.564 30.300 -0.071 0.000 1.116 78 R HN 0.347 nan 8.270 nan 0.000 0.566 79 R N 4.124 124.601 120.500 -0.038 0.000 2.297 79 R HA 0.284 4.625 4.340 0.001 0.000 0.308 79 R C -0.561 175.731 176.300 -0.014 0.000 1.029 79 R CA -0.353 55.739 56.100 -0.014 0.000 0.929 79 R CB 0.712 31.015 30.300 0.004 0.000 1.046 79 R HN 0.476 nan 8.270 nan 0.000 0.461 80 I N 3.561 124.142 120.570 0.019 0.000 2.474 80 I HA 0.164 4.334 4.170 0.001 0.000 0.287 80 I C 0.393 176.609 176.117 0.165 0.000 1.048 80 I CA 0.066 61.409 61.300 0.072 0.000 1.383 80 I CB 0.994 39.078 38.000 0.141 0.000 1.412 80 I HN 0.670 nan 8.210 nan 0.000 0.531 84 E N 0.103 120.335 120.200 0.054 0.000 2.077 84 E HA -0.151 4.200 4.350 0.001 0.000 0.193 84 E C 1.335 177.967 176.600 0.054 0.000 0.989 84 E CA 1.647 58.128 56.400 0.134 0.000 0.800 84 E CB -0.087 29.791 29.700 0.296 0.000 0.746 84 E HN 0.219 nan 8.360 nan 0.000 0.452 85 F N 0.877 120.675 119.950 -0.252 0.000 2.102 85 F HA -0.159 4.368 4.527 0.001 0.000 0.298 85 F C 2.015 177.679 175.800 -0.228 0.000 1.105 85 F CA 1.678 59.253 58.000 -0.708 0.000 1.239 85 F CB -0.665 37.743 39.000 -0.987 0.000 0.991 85 F HN 0.087 nan 8.300 nan 0.000 0.474 86 A N 0.269 123.017 122.820 -0.121 0.000 1.940 86 A HA -0.220 4.100 4.320 0.001 0.000 0.219 86 A C 2.275 179.776 177.584 -0.139 0.000 1.176 86 A CA 1.926 53.906 52.037 -0.095 0.000 0.631 86 A CB -0.712 18.352 19.000 0.106 0.000 0.814 86 A HN 0.490 nan 8.150 nan 0.000 0.446 87 K N -0.300 120.035 120.400 -0.108 0.000 2.026 87 K HA -0.198 4.122 4.320 0.001 0.000 0.208 87 K C 2.309 178.844 176.600 -0.107 0.000 1.048 87 K CA 1.696 57.940 56.287 -0.073 0.000 0.929 87 K CB -0.249 32.231 32.500 -0.034 0.000 0.713 87 K HN 0.847 nan 8.250 nan 0.000 0.439 88 Q N -0.004 119.700 119.800 -0.160 0.000 2.369 88 Q HA 0.044 4.384 4.340 0.001 0.000 0.206 88 Q C 1.853 177.713 176.000 -0.232 0.000 0.963 88 Q CA 0.978 56.686 55.803 -0.159 0.000 0.894 88 Q CB -0.064 28.617 28.738 -0.094 0.000 0.965 88 Q HN 0.188 nan 8.270 nan 0.000 0.475 89 A N 1.712 124.302 122.820 -0.383 0.000 1.968 89 A HA -0.188 4.133 4.320 0.001 0.000 0.217 89 A C 1.997 179.593 177.584 0.019 0.000 1.169 89 A CA 1.375 53.267 52.037 -0.243 0.000 0.638 89 A CB -0.318 18.428 19.000 -0.423 0.000 0.812 89 A HN 0.381 nan 8.150 nan 0.000 0.446 90 E N 0.117 120.296 120.200 -0.035 0.000 2.268 90 E HA -0.141 4.209 4.350 0.001 0.000 0.195 90 E C 1.562 178.158 176.600 -0.006 0.000 0.995 90 E CA 1.340 57.749 56.400 0.014 0.000 0.836 90 E CB -0.093 29.605 29.700 -0.003 0.000 0.763 90 E HN 0.391 nan 8.360 nan 0.000 0.491 91 K N -0.462 119.910 120.400 -0.046 0.000 2.228 91 K HA 0.144 4.465 4.320 0.001 0.000 0.202 91 K C 1.597 178.134 176.600 -0.105 0.000 1.051 91 K CA 0.762 57.013 56.287 -0.060 0.000 0.960 91 K CB 0.081 32.545 32.500 -0.060 0.000 0.743 91 K HN 0.236 nan 8.250 nan 0.000 0.458 92 I N -1.372 119.102 120.570 -0.161 0.000 3.265 92 I HA 0.032 4.203 4.170 0.001 0.000 0.282 92 I C -0.147 175.634 176.117 -0.560 0.000 1.207 92 I CA 0.418 61.490 61.300 -0.380 0.000 1.449 92 I CB 0.471 38.176 38.000 -0.492 0.000 1.121 92 I HN -0.078 nan 8.210 nan 0.000 0.442 93 F N 2.081 122.006 119.950 -0.042 0.000 2.577 93 F HA 0.325 4.852 4.527 0.001 0.000 0.342 93 F C -2.177 173.608 175.800 -0.026 0.000 1.479 93 F CA -2.334 55.651 58.000 -0.026 0.000 1.110 93 F CB -0.143 38.844 39.000 -0.022 0.000 1.306 93 F HN -0.168 nan 8.300 nan 0.000 0.554 94 P HA 0.076 nan 4.420 nan 0.000 0.263 94 P C 0.676 178.016 177.300 0.066 0.000 1.168 94 P CA 1.186 64.319 63.100 0.054 0.000 0.759 94 P CB 0.811 32.522 31.700 0.019 0.000 0.782 98 K N 3.352 123.765 120.400 0.023 0.000 2.443 98 K HA 0.657 4.978 4.320 0.001 0.000 0.252 98 K C -1.916 174.723 176.600 0.065 0.000 0.933 98 K CA -0.699 55.610 56.287 0.037 0.000 0.792 98 K CB 2.353 34.853 32.500 -0.001 0.000 1.185 98 K HN 0.711 nan 8.250 nan 0.000 0.425 99 Y N 5.180 125.487 120.300 0.011 0.000 2.334 99 Y HA 0.427 4.977 4.550 0.001 0.000 0.328 99 Y C -0.776 175.134 175.900 0.016 0.000 1.130 99 Y CA -0.928 57.186 58.100 0.024 0.000 1.163 99 Y CB 0.917 39.397 38.460 0.033 0.000 1.207 99 Y HN 0.403 nan 8.280 nan 0.000 0.471 100 I N 7.472 127.478 120.570 -0.940 0.000 2.428 100 I HA 0.105 4.276 4.170 0.001 0.000 0.279 100 I C 0.896 176.529 176.117 -0.806 0.000 1.040 100 I CA -0.416 60.514 61.300 -0.617 0.000 1.171 100 I CB 1.055 38.858 38.000 -0.328 0.000 1.312 100 I HN 0.896 nan 8.210 nan 0.000 0.470 101 E N 4.177 124.051 120.200 -0.543 0.000 2.118 101 E HA -0.253 4.097 4.350 0.001 0.000 0.195 101 E C 0.808 177.350 176.600 -0.097 0.000 0.992 101 E CA 1.520 57.830 56.400 -0.152 0.000 0.804 101 E CB 0.128 29.904 29.700 0.127 0.000 0.741 101 E HN 0.556 nan 8.360 nan 0.000 0.458 102 E N 0.481 120.616 120.200 -0.109 0.000 2.130 102 E HA -0.165 4.185 4.350 0.001 0.000 0.196 102 E C 1.813 178.376 176.600 -0.062 0.000 0.998 102 E CA 2.189 58.550 56.400 -0.064 0.000 0.806 102 E CB -0.085 29.578 29.700 -0.061 0.000 0.738 102 E HN 0.628 nan 8.360 nan 0.000 0.459 103 T N -3.670 110.823 114.554 -0.102 0.000 3.043 103 T HA 0.127 4.478 4.350 0.001 0.000 0.272 103 T C 0.360 175.017 174.700 -0.072 0.000 0.990 103 T CA -0.059 61.996 62.100 -0.076 0.000 0.897 103 T CB -0.177 68.642 68.868 -0.081 0.000 1.111 103 T HN 0.223 nan 8.240 nan 0.000 0.529 104 N N 0.164 118.800 118.700 -0.108 0.000 2.727 104 N HA -0.163 4.578 4.740 0.001 0.000 0.251 104 N C -0.874 174.625 175.510 -0.018 0.000 1.040 104 N CA 0.203 53.247 53.050 -0.010 0.000 0.712 104 N CB -0.957 37.601 38.487 0.118 0.000 0.912 104 N HN 0.425 nan 8.380 nan 0.000 0.545 105 V N 0.939 120.748 119.914 -0.175 0.000 3.040 105 V HA 0.631 4.751 4.120 0.001 0.000 0.312 105 V C -0.403 175.632 176.094 -0.099 0.000 1.115 105 V CA -0.641 61.600 62.300 -0.098 0.000 0.998 105 V CB 2.454 34.209 31.823 -0.112 0.000 1.042 105 V HN -0.014 nan 8.190 nan 0.000 0.433 106 V N 5.962 125.891 119.914 0.025 0.000 2.417 106 V HA 0.487 4.607 4.120 0.001 0.000 0.291 106 V C -0.180 175.925 176.094 0.019 0.000 1.024 106 V CA -0.550 61.814 62.300 0.105 0.000 0.861 106 V CB 1.423 33.444 31.823 0.330 0.000 0.985 106 V HN 0.602 nan 8.190 nan 0.000 0.436 107 L N 5.873 127.085 121.223 -0.018 0.000 2.307 107 L HA 0.602 4.942 4.340 0.001 0.000 0.282 107 L C -0.505 176.320 176.870 -0.075 0.000 1.051 107 L CA -0.386 54.420 54.840 -0.057 0.000 0.804 107 L CB 1.513 43.534 42.059 -0.064 0.000 1.197 107 L HN 0.492 nan 8.230 nan 0.000 0.431 108 I N 2.705 123.188 120.570 -0.144 0.000 2.448 108 I HA 0.457 4.627 4.170 0.001 0.000 0.281 108 I C 0.704 176.685 176.117 -0.227 0.000 1.027 108 I CA -0.203 60.934 61.300 -0.272 0.000 1.111 108 I CB 1.372 39.044 38.000 -0.547 0.000 1.236 108 I HN 0.892 nan 8.210 nan 0.000 0.452 109 G N 5.384 114.097 108.800 -0.145 0.000 2.598 109 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 109 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 109 G C -0.035 174.821 174.900 -0.074 0.000 1.302 109 G CA 0.097 45.142 45.100 -0.092 0.000 0.903 109 G HN 0.612 nan 8.290 nan 0.000 0.575 110 D N 0.009 120.375 120.400 -0.057 0.000 2.369 110 D HA 0.314 4.954 4.640 0.001 0.000 0.211 110 D C 1.757 178.026 176.300 -0.052 0.000 1.077 110 D CA 0.515 54.486 54.000 -0.049 0.000 0.842 110 D CB 0.346 41.125 40.800 -0.034 0.000 0.947 110 D HN 0.415 nan 8.370 nan 0.000 0.509 111 K N -0.680 119.683 120.400 -0.062 0.000 2.517 111 K HA 0.250 4.570 4.320 0.001 0.000 0.210 111 K C -0.662 175.895 176.600 -0.072 0.000 1.166 111 K CA -0.003 56.250 56.287 -0.058 0.000 1.030 111 K CB 2.500 34.974 32.500 -0.043 0.000 0.974 111 K HN -0.151 nan 8.250 nan 0.000 0.585 112 V N 2.153 122.008 119.914 -0.098 0.000 2.495 112 V HA 0.448 4.569 4.120 0.001 0.000 0.298 112 V C -0.729 175.296 176.094 -0.116 0.000 1.031 112 V CA -0.889 61.344 62.300 -0.112 0.000 0.871 112 V CB 1.634 33.368 31.823 -0.149 0.000 0.988 112 V HN 0.213 nan 8.190 nan 0.000 0.432 113 R N 3.491 123.923 120.500 -0.115 0.000 2.538 113 R HA 0.778 5.118 4.340 0.001 0.000 0.292 113 R C -2.215 173.985 176.300 -0.166 0.000 1.008 113 R CA -0.542 55.487 56.100 -0.118 0.000 0.896 113 R CB 2.145 32.384 30.300 -0.102 0.000 1.187 113 R HN 0.425 nan 8.270 nan 0.000 0.440 114 V N 3.503 123.305 119.914 -0.186 0.000 2.384 114 V HA 0.482 4.603 4.120 0.001 0.000 0.287 114 V C 0.195 176.095 176.094 -0.323 0.000 1.020 114 V CA -0.546 61.538 62.300 -0.361 0.000 0.850 114 V CB 1.017 32.553 31.823 -0.478 0.000 0.987 114 V HN 0.991 nan 8.190 nan 0.000 0.436 115 S N 2.694 118.180 115.700 -0.358 0.000 2.786 115 S HA 0.455 4.925 4.470 0.001 0.000 0.307 115 S C 0.648 175.133 174.600 -0.192 0.000 1.121 115 S CA -0.778 57.303 58.200 -0.199 0.000 0.975 115 S CB 1.424 64.544 63.200 -0.133 0.000 1.220 115 S HN 0.645 nan 8.310 nan 0.000 0.550 116 E N -0.121 120.079 120.200 -0.001 0.000 2.333 116 E HA -0.028 4.322 4.350 0.001 0.000 0.198 116 E C 1.463 178.166 176.600 0.172 0.000 1.007 116 E CA 0.699 57.196 56.400 0.162 0.000 0.845 116 E CB -0.386 29.403 29.700 0.149 0.000 0.766 116 E HN 0.541 nan 8.360 nan 0.000 0.507 117 I N 0.071 120.637 120.570 -0.006 0.000 2.333 117 I HA -0.027 4.144 4.170 0.001 0.000 0.246 117 I C 1.317 177.369 176.117 -0.109 0.000 1.106 117 I CA 0.858 62.152 61.300 -0.011 0.000 1.411 117 I CB 0.192 38.162 38.000 -0.050 0.000 1.082 117 I HN 0.102 nan 8.210 nan 0.000 0.420 118 G N -0.461 108.060 108.800 -0.466 0.000 2.345 118 G HA2 0.161 4.122 3.960 0.001 0.000 0.285 118 G HA3 0.161 4.122 3.960 0.001 0.000 0.285 118 G C -1.404 173.090 174.900 -0.677 0.000 1.297 118 G CA -0.771 43.872 45.100 -0.761 0.000 0.875 118 G HN -0.210 nan 8.290 nan 0.000 0.506 119 V N 0.737 120.357 119.914 -0.491 0.000 2.498 119 V HA 0.590 4.710 4.120 0.001 0.000 0.279 119 V C 0.362 176.350 176.094 -0.177 0.000 1.048 119 V CA -0.072 62.044 62.300 -0.306 0.000 0.967 119 V CB 1.382 33.106 31.823 -0.166 0.000 0.988 119 V HN 0.770 nan 8.190 nan 0.000 0.473 120 E N 2.640 122.748 120.200 -0.153 0.000 2.210 120 E HA 0.665 5.015 4.350 0.001 0.000 0.266 120 E C -0.119 176.431 176.600 -0.083 0.000 0.883 120 E CA 0.074 56.412 56.400 -0.103 0.000 0.761 120 E CB 1.915 31.554 29.700 -0.101 0.000 1.156 120 E HN 1.021 nan 8.360 nan 0.000 0.412 121 G N 1.051 109.816 108.800 -0.058 0.000 2.361 121 G HA2 0.250 4.210 3.960 0.001 0.000 0.331 121 G HA3 0.250 4.210 3.960 0.001 0.000 0.331 121 G C -1.167 173.717 174.900 -0.027 0.000 1.324 121 G CA -0.379 44.693 45.100 -0.046 0.000 0.984 121 G HN 0.957 nan 8.290 nan 0.000 0.586 122 V N -2.886 117.017 119.914 -0.018 0.000 3.181 122 V HA 1.087 5.208 4.120 0.001 0.000 0.308 122 V C 1.002 177.100 176.094 0.006 0.000 1.214 122 V CA 0.304 62.602 62.300 -0.003 0.000 1.053 122 V CB 0.944 32.764 31.823 -0.004 0.000 1.069 122 V HN 3.086 nan 8.190 nan 0.000 0.441 123 G N 1.418 110.228 108.800 0.016 0.000 2.548 123 G HA2 -0.024 3.936 3.960 0.001 0.000 0.208 123 G HA3 -0.024 3.936 3.960 0.001 0.000 0.208 123 G C -2.250 172.675 174.900 0.041 0.000 1.308 123 G CA 0.096 45.211 45.100 0.025 0.000 0.924 123 G HN 0.808 nan 8.290 nan 0.000 0.540 124 P HA 0.088 nan 4.420 nan 0.000 0.216 124 P C 2.165 179.536 177.300 0.118 0.000 1.153 124 P CA 1.706 64.850 63.100 0.074 0.000 0.844 124 P CB -0.047 31.693 31.700 0.067 0.000 0.787 125 V N 0.801 120.785 119.914 0.118 0.000 2.255 125 V HA -0.290 3.830 4.120 0.001 0.000 0.247 125 V C 2.597 178.766 176.094 0.125 0.000 1.051 125 V CA 2.456 64.852 62.300 0.160 0.000 1.018 125 V CB -1.800 30.047 31.823 0.040 0.000 0.641 125 V HN 0.106 nan 8.190 nan 0.000 0.445 126 A N -0.419 122.434 122.820 0.054 0.000 1.908 126 A HA -0.238 4.082 4.320 0.001 0.000 0.218 126 A C 2.182 179.820 177.584 0.089 0.000 1.181 126 A CA 1.911 53.973 52.037 0.042 0.000 0.627 126 A CB -0.480 18.527 19.000 0.012 0.000 0.818 126 A HN 0.554 nan 8.150 nan 0.000 0.445 127 E N -0.490 119.766 120.200 0.094 0.000 2.051 127 E HA -0.197 4.154 4.350 0.001 0.000 0.192 127 E C 2.154 178.837 176.600 0.139 0.000 0.991 127 E CA 1.468 57.928 56.400 0.098 0.000 0.799 127 E CB -0.445 29.301 29.700 0.075 0.000 0.748 127 E HN 0.535 nan 8.360 nan 0.000 0.449 128 R N 1.373 121.981 120.500 0.180 0.000 2.083 128 R HA -0.076 4.264 4.340 0.001 0.000 0.237 128 R C 2.137 178.620 176.300 0.305 0.000 1.137 128 R CA 1.939 58.166 56.100 0.212 0.000 0.951 128 R CB -0.957 29.484 30.300 0.235 0.000 0.851 128 R HN 0.145 nan 8.270 nan 0.000 0.434 129 A N 0.755 123.819 122.820 0.408 0.000 1.908 129 A HA -0.201 4.119 4.320 0.001 0.000 0.218 129 A C 2.050 179.837 177.584 0.339 0.000 1.181 129 A CA 1.952 54.243 52.037 0.422 0.000 0.627 129 A CB -0.499 18.651 19.000 0.251 0.000 0.818 129 A HN 0.445 nan 8.150 nan 0.000 0.445 130 K N -0.706 119.827 120.400 0.222 0.000 2.063 130 K HA -0.167 4.153 4.320 0.001 0.000 0.208 130 K C 2.309 179.054 176.600 0.242 0.000 1.048 130 K CA 1.676 58.084 56.287 0.203 0.000 0.928 130 K CB -0.204 32.372 32.500 0.127 0.000 0.713 130 K HN 0.411 nan 8.250 nan 0.000 0.442 131 R N 0.451 121.073 120.500 0.204 0.000 2.081 131 R HA -0.117 4.223 4.340 0.001 0.000 0.235 131 R C 2.332 178.761 176.300 0.216 0.000 1.131 131 R CA 1.002 57.205 56.100 0.171 0.000 0.960 131 R CB -0.327 30.047 30.300 0.123 0.000 0.856 131 R HN 0.094 nan 8.270 nan 0.000 0.436 132 L N -0.068 121.325 121.223 0.283 0.000 2.056 132 L HA -0.107 4.233 4.340 0.001 0.000 0.207 132 L C 1.923 179.097 176.870 0.507 0.000 1.078 132 L CA 1.572 56.615 54.840 0.338 0.000 0.749 132 L CB -0.544 41.723 42.059 0.347 0.000 0.901 132 L HN 0.033 nan 8.230 nan 0.000 0.433 133 F N 0.685 120.882 119.950 0.413 0.000 2.134 133 F HA -0.220 4.308 4.527 0.001 0.000 0.299 133 F C 2.558 178.535 175.800 0.295 0.000 1.097 133 F CA 2.060 60.257 58.000 0.328 0.000 1.264 133 F CB -0.320 38.686 39.000 0.010 0.000 1.001 133 F HN 0.376 nan 8.300 nan 0.000 0.479 134 E N 0.089 120.438 120.200 0.248 0.000 2.077 134 E HA -0.303 4.048 4.350 0.001 0.000 0.193 134 E C 2.237 178.863 176.600 0.043 0.000 0.989 134 E CA 1.506 57.963 56.400 0.095 0.000 0.800 134 E CB -0.413 29.366 29.700 0.130 0.000 0.746 134 E HN 0.674 nan 8.360 nan 0.000 0.452 135 E N -0.301 119.968 120.200 0.114 0.000 2.072 135 E HA -0.217 4.133 4.350 0.001 0.000 0.191 135 E C 1.966 178.614 176.600 0.079 0.000 0.985 135 E CA 1.032 57.483 56.400 0.085 0.000 0.801 135 E CB -0.387 29.380 29.700 0.111 0.000 0.750 135 E HN 0.336 nan 8.360 nan 0.000 0.452 136 F N 1.728 121.674 119.950 -0.008 0.000 2.147 136 F HA -0.155 4.372 4.527 0.001 0.000 0.301 136 F C 1.185 176.894 175.800 -0.152 0.000 1.084 136 F CA 1.177 59.162 58.000 -0.026 0.000 1.268 136 F CB -0.109 38.946 39.000 0.092 0.000 1.009 136 F HN -0.001 nan 8.300 nan 0.000 0.486 137 L N 1.617 122.648 121.223 -0.320 0.000 2.803 137 L HA 0.116 4.456 4.340 0.001 0.000 0.241 137 L C -0.337 176.392 176.870 -0.235 0.000 1.404 137 L CA 0.360 54.971 54.840 -0.382 0.000 1.211 137 L CB -1.048 40.817 42.059 -0.323 0.000 1.585 137 L HN 0.176 nan 8.230 nan 0.000 0.430 138 K N 0.000 120.259 120.400 -0.236 0.000 2.780 138 K HA 0.000 4.320 4.320 0.001 0.000 0.191 138 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 138 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543