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 1n0e_1_A DATA FIRST_RESID 22 DATA SEQUENCE FQGHMLLGTF NITLDAKNRI SLPAKLRAFF EGSIVINRGF ENCLEVRKPQ DATA SEQUENCE DFQKYFEQFN SFPSTQKDTR TLKRLIFANA NFVDVDTAGR VLIPNNLIND DATA SEQUENCE AKLDKEIVLI GQFDHLEIWD KKLYEDYLAN SESLETVAER M 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 22 F HA 0.000 nan 4.527 nan 0.000 0.279 22 F C 0.000 175.829 175.800 0.048 0.000 0.967 22 F CA 0.000 58.128 58.000 0.213 0.000 1.383 22 F CB 0.000 39.076 39.000 0.126 0.000 1.145 23 Q N 0.385 120.305 119.800 0.201 0.000 2.500 23 Q HA 0.113 4.453 4.340 -0.001 0.000 0.213 23 Q C 1.468 177.448 176.000 -0.033 0.000 0.974 23 Q CA 1.249 57.092 55.803 0.066 0.000 0.918 23 Q CB -0.101 28.670 28.738 0.054 0.000 0.980 23 Q HN 0.473 nan 8.270 nan 0.000 0.505 24 G N -1.113 107.591 108.800 -0.160 0.000 3.979 24 G HA2 0.049 4.009 3.960 -0.001 0.000 0.287 24 G HA3 0.049 4.009 3.960 -0.001 0.000 0.287 24 G C 0.242 174.917 174.900 -0.375 0.000 1.011 24 G CA -0.267 44.668 45.100 -0.275 0.000 0.818 24 G HN 0.271 nan 8.290 nan 0.000 0.470 25 H N 0.028 119.202 119.070 0.172 0.000 2.767 25 H HA 0.380 4.935 4.556 -0.001 0.000 0.260 25 H C -0.050 175.347 175.328 0.115 0.000 1.172 25 H CA -0.073 56.106 56.048 0.218 0.000 1.048 25 H CB 0.654 30.468 29.762 0.088 0.000 1.697 25 H HN 0.241 nan 8.280 nan 0.000 0.606 26 M N 1.677 121.235 119.600 -0.069 0.000 2.122 26 M HA 0.259 4.739 4.480 -0.001 0.000 0.269 26 M C -0.957 175.018 176.300 -0.542 0.000 0.954 26 M CA -0.275 54.671 55.300 -0.589 0.000 0.998 26 M CB 2.729 35.064 32.600 -0.442 0.000 1.755 26 M HN -0.041 nan 8.290 nan 0.000 0.459 27 L N 5.499 126.269 121.223 -0.755 0.000 2.342 27 L HA 0.495 4.834 4.340 -0.001 0.000 0.285 27 L C -0.918 175.801 176.870 -0.251 0.000 1.095 27 L CA -0.022 54.475 54.840 -0.572 0.000 0.843 27 L CB 0.061 41.683 42.059 -0.729 0.000 1.201 27 L HN 0.606 nan 8.230 nan 0.000 0.445 28 L N 3.025 124.187 121.223 -0.102 0.000 2.371 28 L HA 0.927 5.267 4.340 -0.001 0.000 0.262 28 L C 0.344 177.280 176.870 0.110 0.000 1.006 28 L CA -0.749 54.094 54.840 0.006 0.000 0.818 28 L CB 2.101 44.158 42.059 -0.004 0.000 1.354 28 L HN 0.690 nan 8.230 nan 0.000 0.415 29 G N 0.760 109.590 108.800 0.050 0.000 2.525 29 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.685 29 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.685 29 G C -0.979 173.864 174.900 -0.096 0.000 1.290 29 G CA -0.754 44.302 45.100 -0.073 0.000 0.915 29 G HN 0.555 nan 8.290 nan 0.000 0.548 30 T N 0.263 114.582 114.554 -0.393 0.000 2.876 30 T HA 0.732 5.082 4.350 -0.001 0.000 0.289 30 T C -1.053 173.293 174.700 -0.589 0.000 1.014 30 T CA -0.151 61.797 62.100 -0.253 0.000 0.986 30 T CB 1.184 69.971 68.868 -0.136 0.000 1.021 30 T HN 0.603 nan 8.240 nan 0.000 0.458 31 F N 1.863 121.792 119.950 -0.036 0.000 2.561 31 F HA 0.439 4.966 4.527 -0.001 0.000 0.313 31 F C 0.300 176.093 175.800 -0.012 0.000 1.126 31 F CA -1.093 56.898 58.000 -0.016 0.000 0.918 31 F CB 1.768 40.762 39.000 -0.010 0.000 1.199 31 F HN 0.320 nan 8.300 nan 0.000 0.444 32 N N 5.035 123.823 118.700 0.147 0.000 2.424 32 N HA 0.644 5.384 4.740 -0.001 0.000 0.271 32 N C -0.911 174.662 175.510 0.105 0.000 0.985 32 N CA -0.180 52.930 53.050 0.100 0.000 0.921 32 N CB 1.991 40.515 38.487 0.062 0.000 1.149 32 N HN 0.697 nan 8.380 nan 0.000 0.492 33 I N -2.035 118.588 120.570 0.088 0.000 3.264 33 I HA 0.600 4.770 4.170 -0.001 0.000 0.315 33 I C -0.529 175.618 176.117 0.050 0.000 1.154 33 I CA -0.734 60.606 61.300 0.067 0.000 0.962 33 I CB 2.261 40.296 38.000 0.059 0.000 1.265 33 I HN 0.028 nan 8.210 nan 0.000 0.463 34 T N 2.699 117.275 114.554 0.037 0.000 2.918 34 T HA 0.521 4.871 4.350 -0.001 0.000 0.286 34 T C -0.668 174.044 174.700 0.020 0.000 1.026 34 T CA -0.401 61.717 62.100 0.030 0.000 1.031 34 T CB 1.781 70.664 68.868 0.025 0.000 1.046 34 T HN 0.491 nan 8.240 nan 0.000 0.479 35 L N 3.017 124.252 121.223 0.019 0.000 2.281 35 L HA 0.381 4.721 4.340 -0.001 0.000 0.285 35 L C 0.209 177.082 176.870 0.006 0.000 1.074 35 L CA -0.367 54.478 54.840 0.009 0.000 0.817 35 L CB 0.233 42.298 42.059 0.010 0.000 1.168 35 L HN 0.613 nan 8.230 nan 0.000 0.434 36 D N 3.422 123.821 120.400 -0.000 0.000 2.370 36 D HA 0.078 4.718 4.640 -0.001 0.000 0.235 36 D C 1.074 177.373 176.300 -0.001 0.000 1.228 36 D CA 1.035 55.034 54.000 -0.002 0.000 0.884 36 D CB 1.228 42.024 40.800 -0.007 0.000 1.201 36 D HN 0.750 nan 8.370 nan 0.000 0.456 37 A N 2.206 125.025 122.820 -0.001 0.000 2.066 37 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 37 A C 1.412 178.994 177.584 -0.004 0.000 1.157 37 A CA 1.068 53.105 52.037 -0.001 0.000 0.670 37 A CB -0.130 18.870 19.000 0.000 0.000 0.804 37 A HN 0.573 nan 8.150 nan 0.000 0.453 38 K N -0.299 120.097 120.400 -0.006 0.000 2.493 38 K HA 0.208 4.528 4.320 -0.001 0.000 0.207 38 K C -0.466 176.127 176.600 -0.012 0.000 1.033 38 K CA -0.084 56.198 56.287 -0.009 0.000 1.161 38 K CB -0.204 32.290 32.500 -0.009 0.000 0.873 38 K HN 0.559 nan 8.250 nan 0.000 0.491 39 N N 1.687 120.380 118.700 -0.011 0.000 2.756 39 N HA -0.193 4.547 4.740 -0.001 0.000 0.248 39 N C -1.095 174.402 175.510 -0.022 0.000 1.062 39 N CA 0.273 53.313 53.050 -0.016 0.000 0.696 39 N CB -0.457 38.019 38.487 -0.018 0.000 0.946 39 N HN 0.231 nan 8.380 nan 0.000 0.548 40 R N 0.549 121.037 120.500 -0.019 0.000 2.892 40 R HA 0.800 5.140 4.340 -0.001 0.000 0.265 40 R C -0.169 176.117 176.300 -0.024 0.000 1.025 40 R CA -0.795 55.289 56.100 -0.026 0.000 0.982 40 R CB 1.580 31.865 30.300 -0.024 0.000 1.185 40 R HN 0.259 nan 8.270 nan 0.000 0.484 41 I N -2.494 118.056 120.570 -0.033 0.000 2.582 41 I HA 0.530 4.700 4.170 -0.001 0.000 0.292 41 I C -0.847 175.247 176.117 -0.037 0.000 1.066 41 I CA -0.775 60.508 61.300 -0.030 0.000 1.053 41 I CB 2.671 40.651 38.000 -0.035 0.000 1.241 41 I HN 0.329 nan 8.210 nan 0.000 0.421 42 S N 6.670 122.354 115.700 -0.026 0.000 2.465 42 S HA 0.465 4.935 4.470 -0.001 0.000 0.279 42 S C 0.064 174.640 174.600 -0.040 0.000 1.201 42 S CA -0.612 57.572 58.200 -0.026 0.000 1.053 42 S CB 0.587 63.781 63.200 -0.011 0.000 0.953 42 S HN 0.438 nan 8.310 nan 0.000 0.488 43 L N 5.511 126.704 121.223 -0.049 0.000 2.513 43 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 43 L C -1.282 175.544 176.870 -0.075 0.000 1.187 43 L CA -1.410 53.391 54.840 -0.066 0.000 0.895 43 L CB 0.101 42.149 42.059 -0.018 0.000 1.147 43 L HN 0.430 nan 8.230 nan 0.000 0.483 44 P HA -0.362 nan 4.420 nan 0.000 0.222 44 P C 0.697 177.963 177.300 -0.057 0.000 1.147 44 P CA 2.645 65.661 63.100 -0.139 0.000 0.958 44 P CB 0.280 31.710 31.700 -0.449 0.000 0.788 45 A N -4.758 118.021 122.820 -0.068 0.000 3.569 45 A HA -0.118 4.202 4.320 -0.001 0.000 0.193 45 A C 1.516 179.091 177.584 -0.015 0.000 1.298 45 A CA 0.538 52.567 52.037 -0.014 0.000 1.175 45 A CB -1.517 17.490 19.000 0.013 0.000 0.815 45 A HN 0.088 nan 8.150 nan 0.000 0.392 46 K N 0.119 120.512 120.400 -0.013 0.000 2.211 46 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 46 K C 1.548 178.120 176.600 -0.047 0.000 1.047 46 K CA 1.638 57.926 56.287 0.002 0.000 0.935 46 K CB -0.199 32.349 32.500 0.080 0.000 0.728 46 K HN 0.391 nan 8.250 nan 0.000 0.452 47 L N 0.724 121.881 121.223 -0.110 0.000 2.102 47 L HA -0.023 4.317 4.340 -0.001 0.000 0.202 47 L C 2.103 179.030 176.870 0.095 0.000 1.076 47 L CA 1.320 56.114 54.840 -0.077 0.000 0.761 47 L CB -0.453 41.504 42.059 -0.170 0.000 0.921 47 L HN 0.016 nan 8.230 nan 0.000 0.444 48 R N -0.255 120.303 120.500 0.097 0.000 2.119 48 R HA -0.255 4.085 4.340 -0.001 0.000 0.246 48 R C 2.229 178.601 176.300 0.121 0.000 1.146 48 R CA 1.453 57.646 56.100 0.156 0.000 0.962 48 R CB -0.925 29.418 30.300 0.071 0.000 0.863 48 R HN 0.396 nan 8.270 nan 0.000 0.442 49 A N 1.399 124.243 122.820 0.040 0.000 1.884 49 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 49 A C 2.023 179.573 177.584 -0.057 0.000 1.197 49 A CA 1.750 53.778 52.037 -0.015 0.000 0.637 49 A CB -0.875 18.099 19.000 -0.043 0.000 0.827 49 A HN 0.394 nan 8.150 nan 0.000 0.450 50 F N -0.493 119.299 119.950 -0.263 0.000 2.091 50 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 50 F C 0.465 176.016 175.800 -0.416 0.000 1.103 50 F CA 0.928 58.663 58.000 -0.441 0.000 1.228 50 F CB -0.259 38.310 39.000 -0.718 0.000 0.984 50 F HN 0.125 nan 8.300 nan 0.000 0.477 51 F N 0.530 120.540 119.950 0.100 0.000 2.371 51 F HA 0.332 4.858 4.527 -0.001 0.000 0.329 51 F C 0.982 176.769 175.800 -0.022 0.000 1.107 51 F CA -0.781 57.238 58.000 0.033 0.000 1.137 51 F CB 0.524 39.587 39.000 0.106 0.000 1.214 51 F HN -0.191 nan 8.300 nan 0.000 0.536 52 E N 0.947 121.255 120.200 0.181 0.000 3.365 52 E HA 0.325 4.674 4.350 -0.001 0.000 0.512 52 E C 1.521 178.178 176.600 0.096 0.000 0.257 52 E CA 0.598 57.050 56.400 0.087 0.000 2.955 52 E CB -0.266 29.467 29.700 0.055 0.000 2.314 52 E HN 0.664 nan 8.360 nan 0.000 0.394 53 G N -0.922 107.914 108.800 0.060 0.000 3.159 53 G HA2 0.170 4.129 3.960 -0.001 0.000 0.232 53 G HA3 0.170 4.129 3.960 -0.001 0.000 0.232 53 G C -0.090 174.829 174.900 0.032 0.000 1.116 53 G CA 0.198 45.321 45.100 0.037 0.000 0.767 53 G HN 0.170 nan 8.290 nan 0.000 0.547 54 S N -0.362 115.374 115.700 0.060 0.000 2.546 54 S HA 0.720 5.190 4.470 -0.001 0.000 0.274 54 S C -1.232 173.432 174.600 0.106 0.000 1.121 54 S CA -0.667 57.575 58.200 0.069 0.000 0.887 54 S CB 1.279 64.519 63.200 0.065 0.000 1.094 54 S HN 0.579 nan 8.310 nan 0.000 0.474 55 I N 0.512 121.124 120.570 0.070 0.000 3.095 55 I HA 0.820 4.990 4.170 -0.001 0.000 0.310 55 I C -1.296 174.799 176.117 -0.036 0.000 1.196 55 I CA -0.988 60.325 61.300 0.023 0.000 0.985 55 I CB 1.630 39.511 38.000 -0.198 0.000 1.250 55 I HN 0.316 nan 8.210 nan 0.000 0.446 56 V N 3.877 123.701 119.914 -0.151 0.000 2.513 56 V HA 0.452 4.572 4.120 -0.001 0.000 0.299 56 V C 0.527 176.430 176.094 -0.317 0.000 1.035 56 V CA -0.175 61.840 62.300 -0.475 0.000 0.889 56 V CB 1.465 32.692 31.823 -0.993 0.000 0.988 56 V HN 0.933 nan 8.190 nan 0.000 0.440 57 I N 3.561 123.946 120.570 -0.308 0.000 3.098 57 I HA 0.240 4.410 4.170 -0.001 0.000 0.241 57 I C 0.717 176.757 176.117 -0.128 0.000 1.081 57 I CA 0.834 62.026 61.300 -0.180 0.000 1.487 57 I CB 0.316 38.225 38.000 -0.153 0.000 1.366 57 I HN 1.134 nan 8.210 nan 0.000 0.463 58 N N 1.651 120.272 118.700 -0.130 0.000 4.188 58 N HA -0.291 4.448 4.740 -0.001 0.000 0.325 58 N C -0.371 175.090 175.510 -0.082 0.000 2.031 58 N CA 0.866 53.885 53.050 -0.053 0.000 3.095 58 N CB -0.531 38.027 38.487 0.118 0.000 0.283 58 N HN 0.526 nan 8.380 nan 0.000 0.862 59 R N 1.560 121.990 120.500 -0.117 0.000 2.438 59 R HA 0.616 4.956 4.340 -0.001 0.000 0.287 59 R C 0.780 176.930 176.300 -0.250 0.000 1.077 59 R CA -0.180 55.814 56.100 -0.177 0.000 1.034 59 R CB 0.739 30.931 30.300 -0.179 0.000 0.993 59 R HN 0.722 nan 8.270 nan 0.000 0.459 60 G N 2.095 110.728 108.800 -0.278 0.000 2.568 60 G HA2 0.438 4.398 3.960 -0.001 0.000 0.293 60 G HA3 0.438 4.398 3.960 -0.001 0.000 0.293 60 G C -1.049 173.604 174.900 -0.412 0.000 1.347 60 G CA -1.099 43.802 45.100 -0.331 0.000 1.039 60 G HN 0.450 nan 8.290 nan 0.000 0.523 61 F N -0.811 119.094 119.950 -0.074 0.000 2.375 61 F HA 0.427 4.954 4.527 -0.000 0.000 0.333 61 F C 0.875 176.597 175.800 -0.129 0.000 1.104 61 F CA -0.020 57.950 58.000 -0.051 0.000 1.149 61 F CB 1.368 40.390 39.000 0.037 0.000 1.190 61 F HN 0.539 nan 8.300 nan 0.000 0.533 62 E N 1.074 121.350 120.200 0.127 0.000 2.694 62 E HA -0.281 4.069 4.350 -0.001 0.000 0.272 62 E C -0.791 175.693 176.600 -0.193 0.000 1.040 62 E CA 0.675 57.105 56.400 0.051 0.000 0.809 62 E CB -1.811 27.979 29.700 0.150 0.000 1.389 62 E HN 0.650 nan 8.360 nan 0.000 0.413 63 N N -2.224 116.346 118.700 -0.216 0.000 2.726 63 N HA -0.238 4.502 4.740 -0.001 0.000 0.253 63 N C 0.423 175.594 175.510 -0.565 0.000 1.059 63 N CA 1.194 54.075 53.050 -0.282 0.000 0.701 63 N CB -1.839 36.566 38.487 -0.135 0.000 0.899 63 N HN 0.641 nan 8.380 nan 0.000 0.548 64 C N -2.496 116.403 119.300 -0.668 0.000 3.931 64 C HA 0.533 4.993 4.460 -0.001 0.000 0.378 64 C C 0.434 175.114 174.990 -0.518 0.000 1.554 64 C CA -0.392 58.060 59.018 -0.942 0.000 1.926 64 C CB -0.325 26.368 27.740 -1.746 0.000 2.837 64 C HN 0.451 nan 8.230 nan 0.000 0.701 65 L N 1.882 122.909 121.223 -0.328 0.000 2.149 65 L HA -0.106 4.233 4.340 -0.001 0.000 0.464 65 L C -0.286 176.504 176.870 -0.134 0.000 1.003 65 L CA 1.181 55.899 54.840 -0.203 0.000 1.247 65 L CB -1.035 40.919 42.059 -0.174 0.000 1.117 65 L HN 0.640 nan 8.230 nan 0.000 0.567 66 E N 1.969 122.129 120.200 -0.068 0.000 2.222 66 E HA 0.851 5.200 4.350 -0.001 0.000 0.267 66 E C -0.848 175.775 176.600 0.038 0.000 0.963 66 E CA -1.044 55.382 56.400 0.042 0.000 0.837 66 E CB 2.492 32.187 29.700 -0.007 0.000 1.183 66 E HN 0.273 nan 8.360 nan 0.000 0.403 67 V N 2.028 122.013 119.914 0.118 0.000 2.686 67 V HA 0.500 4.619 4.120 -0.001 0.000 0.306 67 V C -0.410 175.842 176.094 0.264 0.000 1.065 67 V CA -0.693 61.647 62.300 0.068 0.000 0.894 67 V CB 1.735 33.518 31.823 -0.067 0.000 1.004 67 V HN 0.616 nan 8.190 nan 0.000 0.424 68 R N 2.441 123.109 120.500 0.280 0.000 2.817 68 R HA 0.584 4.924 4.340 -0.001 0.000 0.268 68 R C -1.203 175.395 176.300 0.497 0.000 1.027 68 R CA -1.164 55.230 56.100 0.491 0.000 0.928 68 R CB 2.616 33.168 30.300 0.420 0.000 1.228 68 R HN 0.533 nan 8.270 nan 0.000 0.469 69 K N 1.235 121.967 120.400 0.553 0.000 2.185 69 K HA 0.170 4.490 4.320 -0.001 0.000 0.271 69 K C -1.869 174.930 176.600 0.332 0.000 1.013 69 K CA -1.667 54.864 56.287 0.407 0.000 0.943 69 K CB 0.883 33.525 32.500 0.236 0.000 0.998 69 K HN 0.172 nan 8.250 nan 0.000 0.468 70 P HA -0.227 nan 4.420 nan 0.000 0.216 70 P C 0.684 178.183 177.300 0.331 0.000 1.154 70 P CA 1.478 64.785 63.100 0.344 0.000 0.865 70 P CB 0.275 32.202 31.700 0.378 0.000 0.789 71 Q N -0.639 119.306 119.800 0.241 0.000 2.096 71 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 71 Q C 1.916 178.057 176.000 0.236 0.000 0.982 71 Q CA 1.569 57.491 55.803 0.199 0.000 0.850 71 Q CB -1.098 27.716 28.738 0.127 0.000 0.901 71 Q HN 0.319 nan 8.270 nan 0.000 0.422 72 D N -0.547 120.016 120.400 0.271 0.000 2.178 72 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 72 D C 1.499 178.007 176.300 0.347 0.000 0.974 72 D CA 0.658 54.837 54.000 0.298 0.000 0.841 72 D CB -0.143 40.864 40.800 0.345 0.000 0.953 72 D HN 0.167 nan 8.370 nan 0.000 0.478 73 F N 1.727 121.826 119.950 0.248 0.000 2.186 73 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 73 F C 2.490 178.486 175.800 0.326 0.000 1.090 73 F CA 1.216 59.392 58.000 0.293 0.000 1.307 73 F CB -0.144 38.967 39.000 0.185 0.000 1.019 73 F HN -0.164 nan 8.300 nan 0.000 0.489 74 Q N 0.994 120.992 119.800 0.330 0.000 2.061 74 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 74 Q C 2.041 178.167 176.000 0.209 0.000 0.984 74 Q CA 2.250 58.195 55.803 0.237 0.000 0.846 74 Q CB -0.340 28.524 28.738 0.211 0.000 0.902 74 Q HN 0.380 nan 8.270 nan 0.000 0.421 75 K N -1.039 119.475 120.400 0.189 0.000 2.097 75 K HA -0.163 4.157 4.320 -0.001 0.000 0.205 75 K C 2.125 178.797 176.600 0.120 0.000 1.050 75 K CA 1.167 57.537 56.287 0.139 0.000 0.938 75 K CB -0.393 32.190 32.500 0.139 0.000 0.718 75 K HN 0.283 nan 8.250 nan 0.000 0.442 76 Y N 1.207 121.509 120.300 0.003 0.000 2.128 76 Y HA -0.289 4.260 4.550 -0.001 0.000 0.284 76 Y C 2.018 177.878 175.900 -0.066 0.000 1.154 76 Y CA 1.363 59.418 58.100 -0.075 0.000 1.149 76 Y CB -0.615 37.797 38.460 -0.080 0.000 0.976 76 Y HN 0.051 nan 8.280 nan 0.000 0.505 77 F N 1.358 121.201 119.950 -0.178 0.000 2.102 77 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 77 F C 2.082 177.876 175.800 -0.010 0.000 1.105 77 F CA 2.192 60.175 58.000 -0.029 0.000 1.239 77 F CB -0.654 38.231 39.000 -0.193 0.000 0.991 77 F HN 0.136 nan 8.300 nan 0.000 0.474 78 E N -0.082 120.005 120.200 -0.189 0.000 2.273 78 E HA -0.282 4.068 4.350 -0.001 0.000 0.198 78 E C 2.064 178.446 176.600 -0.364 0.000 1.002 78 E CA 1.392 57.618 56.400 -0.289 0.000 0.828 78 E CB -0.301 29.372 29.700 -0.046 0.000 0.747 78 E HN 0.682 nan 8.360 nan 0.000 0.491 79 Q N -0.395 119.168 119.800 -0.395 0.000 2.123 79 Q HA -0.097 4.242 4.340 -0.001 0.000 0.199 79 Q C 1.680 177.330 176.000 -0.584 0.000 0.966 79 Q CA 0.890 56.406 55.803 -0.479 0.000 0.845 79 Q CB -0.057 28.371 28.738 -0.517 0.000 0.907 79 Q HN 0.285 nan 8.270 nan 0.000 0.439 80 F N 1.010 120.716 119.950 -0.406 0.000 2.451 80 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 80 F C 1.505 177.160 175.800 -0.240 0.000 1.101 80 F CA 0.668 58.555 58.000 -0.188 0.000 1.436 80 F CB -0.133 38.797 39.000 -0.117 0.000 1.074 80 F HN 0.058 nan 8.300 nan 0.000 0.553 81 N N -0.847 117.668 118.700 -0.308 0.000 2.461 81 N HA -0.076 4.664 4.740 -0.001 0.000 0.188 81 N C 1.714 177.122 175.510 -0.171 0.000 1.134 81 N CA 0.773 53.687 53.050 -0.227 0.000 0.878 81 N CB -0.199 38.108 38.487 -0.300 0.000 0.972 81 N HN 0.123 nan 8.380 nan 0.000 0.456 82 S N -0.940 114.575 115.700 -0.307 0.000 2.593 82 S HA 0.150 4.619 4.470 -0.001 0.000 0.217 82 S C 0.029 174.450 174.600 -0.299 0.000 0.966 82 S CA -0.235 57.769 58.200 -0.327 0.000 0.914 82 S CB -0.344 62.587 63.200 -0.448 0.000 0.776 82 S HN -0.039 nan 8.310 nan 0.000 0.523 83 F N 2.256 122.191 119.950 -0.026 0.000 2.420 83 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 83 F C -1.198 174.605 175.800 0.005 0.000 1.113 83 F CA -2.495 55.508 58.000 0.005 0.000 1.059 83 F CB 0.667 39.696 39.000 0.048 0.000 1.128 83 F HN -0.075 nan 8.300 nan 0.000 0.475 84 P HA -0.383 nan 4.420 nan 0.000 0.216 84 P C 1.227 178.584 177.300 0.094 0.000 1.062 84 P CA 3.377 66.546 63.100 0.116 0.000 0.995 84 P CB 0.144 31.901 31.700 0.094 0.000 0.762 85 S N -4.869 110.885 115.700 0.090 0.000 1.895 85 S HA -0.199 4.270 4.470 -0.001 0.000 0.245 85 S C 1.349 175.977 174.600 0.047 0.000 1.057 85 S CA 1.731 59.974 58.200 0.071 0.000 1.369 85 S CB -2.720 60.528 63.200 0.080 0.000 1.690 85 S HN 0.510 nan 8.310 nan 0.000 0.555 86 T N -0.220 114.360 114.554 0.043 0.000 3.113 86 T HA 0.269 4.619 4.350 -0.001 0.000 0.256 86 T C 0.517 175.231 174.700 0.023 0.000 1.131 86 T CA 0.289 62.407 62.100 0.030 0.000 1.074 86 T CB -0.040 68.846 68.868 0.029 0.000 0.944 86 T HN 0.378 nan 8.240 nan 0.000 0.516 87 Q N 1.526 121.340 119.800 0.023 0.000 2.267 87 Q HA 0.309 4.649 4.340 -0.001 0.000 0.255 87 Q C 1.056 177.053 176.000 -0.004 0.000 0.923 87 Q CA -0.206 55.602 55.803 0.009 0.000 0.925 87 Q CB 1.970 30.712 28.738 0.007 0.000 1.195 87 Q HN 0.372 nan 8.270 nan 0.000 0.417 88 K N 2.764 123.159 120.400 -0.009 0.000 2.044 88 K HA -0.222 4.098 4.320 -0.001 0.000 0.210 88 K C 0.492 177.073 176.600 -0.032 0.000 1.049 88 K CA 1.723 58.001 56.287 -0.016 0.000 0.927 88 K CB 0.328 32.820 32.500 -0.013 0.000 0.713 88 K HN 0.513 nan 8.250 nan 0.000 0.443 89 D N -0.009 120.364 120.400 -0.044 0.000 2.123 89 D HA -0.134 4.506 4.640 -0.001 0.000 0.196 89 D C 1.827 178.066 176.300 -0.102 0.000 0.992 89 D CA 1.509 55.467 54.000 -0.070 0.000 0.833 89 D CB -0.472 40.280 40.800 -0.081 0.000 0.954 89 D HN 0.304 nan 8.370 nan 0.000 0.455 90 T N 1.173 115.668 114.554 -0.098 0.000 2.684 90 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 90 T C 2.010 176.662 174.700 -0.079 0.000 1.036 90 T CA 1.058 63.095 62.100 -0.105 0.000 1.148 90 T CB -0.078 68.780 68.868 -0.017 0.000 0.863 90 T HN 0.195 nan 8.240 nan 0.000 0.436 91 R N 0.525 121.001 120.500 -0.041 0.000 2.081 91 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 91 R C 2.758 179.022 176.300 -0.059 0.000 1.131 91 R CA 1.628 57.711 56.100 -0.027 0.000 0.960 91 R CB -0.808 29.488 30.300 -0.006 0.000 0.856 91 R HN 0.351 nan 8.270 nan 0.000 0.436 92 T N 1.920 116.434 114.554 -0.068 0.000 2.708 92 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 92 T C 1.786 176.411 174.700 -0.125 0.000 1.037 92 T CA 1.045 63.099 62.100 -0.077 0.000 1.146 92 T CB -0.260 68.572 68.868 -0.061 0.000 0.865 92 T HN 0.068 nan 8.240 nan 0.000 0.435 93 L N 1.263 122.393 121.223 -0.156 0.000 1.990 93 L HA -0.106 4.234 4.340 -0.001 0.000 0.213 93 L C 2.248 178.881 176.870 -0.396 0.000 1.072 93 L CA 1.907 56.607 54.840 -0.233 0.000 0.755 93 L CB -0.479 41.438 42.059 -0.236 0.000 0.889 93 L HN 0.100 nan 8.230 nan 0.000 0.432 94 K N -1.036 119.136 120.400 -0.380 0.000 2.147 94 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 94 K C 2.179 178.605 176.600 -0.290 0.000 1.049 94 K CA 1.606 57.629 56.287 -0.440 0.000 0.936 94 K CB -0.156 32.300 32.500 -0.075 0.000 0.722 94 K HN 0.314 nan 8.250 nan 0.000 0.446 95 R N 0.331 120.737 120.500 -0.156 0.000 2.093 95 R HA 0.031 4.371 4.340 -0.001 0.000 0.224 95 R C 2.149 178.372 176.300 -0.128 0.000 1.101 95 R CA 0.800 56.849 56.100 -0.085 0.000 0.979 95 R CB -0.121 30.151 30.300 -0.048 0.000 0.877 95 R HN 0.128 nan 8.270 nan 0.000 0.441 96 L N 0.193 121.307 121.223 -0.181 0.000 2.217 96 L HA -0.090 4.250 4.340 -0.001 0.000 0.211 96 L C 2.018 178.747 176.870 -0.234 0.000 1.107 96 L CA 0.955 55.689 54.840 -0.176 0.000 0.783 96 L CB -0.145 41.815 42.059 -0.165 0.000 0.919 96 L HN 0.191 nan 8.230 nan 0.000 0.442 97 I N -1.399 118.944 120.570 -0.379 0.000 2.405 97 I HA -0.163 4.007 4.170 -0.001 0.000 0.236 97 I C 2.152 178.120 176.117 -0.249 0.000 1.071 97 I CA 0.834 61.871 61.300 -0.439 0.000 1.398 97 I CB -0.286 37.230 38.000 -0.805 0.000 1.162 97 I HN 0.001 nan 8.210 nan 0.000 0.432 98 F N 1.478 121.426 119.950 -0.003 0.000 2.269 98 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 98 F C 2.571 178.367 175.800 -0.007 0.000 1.082 98 F CA 0.821 58.849 58.000 0.048 0.000 1.360 98 F CB -1.429 37.599 39.000 0.047 0.000 1.041 98 F HN 0.033 nan 8.300 nan 0.000 0.512 99 A N -0.307 122.575 122.820 0.102 0.000 2.067 99 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 99 A C 1.656 179.246 177.584 0.011 0.000 1.158 99 A CA 1.341 53.406 52.037 0.047 0.000 0.661 99 A CB -0.564 18.441 19.000 0.009 0.000 0.801 99 A HN 0.353 nan 8.150 nan 0.000 0.452 100 N N -0.230 118.465 118.700 -0.008 0.000 2.275 100 N HA 0.341 5.081 4.740 -0.001 0.000 0.236 100 N C -0.205 175.280 175.510 -0.041 0.000 1.154 100 N CA 0.506 53.534 53.050 -0.038 0.000 0.866 100 N CB 0.726 39.171 38.487 -0.069 0.000 1.093 100 N HN 0.411 nan 8.380 nan 0.000 0.515 101 A N 0.698 123.511 122.820 -0.012 0.000 2.325 101 A HA 0.725 5.045 4.320 -0.001 0.000 0.333 101 A C -0.309 177.161 177.584 -0.190 0.000 1.155 101 A CA -0.408 51.576 52.037 -0.088 0.000 0.814 101 A CB 0.842 19.859 19.000 0.029 0.000 1.206 101 A HN 0.245 nan 8.150 nan 0.000 0.482 102 N N -0.663 117.856 118.700 -0.302 0.000 2.396 102 N HA 0.543 5.282 4.740 -0.001 0.000 0.275 102 N C -1.620 173.673 175.510 -0.362 0.000 1.218 102 N CA -0.454 52.438 53.050 -0.263 0.000 0.812 102 N CB 1.289 39.704 38.487 -0.120 0.000 1.592 102 N HN 0.473 nan 8.380 nan 0.000 0.480 103 F N 0.972 120.837 119.950 -0.142 0.000 2.396 103 F HA 0.541 5.068 4.527 -0.000 0.000 0.343 103 F C 0.078 175.815 175.800 -0.105 0.000 1.104 103 F CA -0.350 57.571 58.000 -0.132 0.000 1.161 103 F CB 0.989 39.928 39.000 -0.101 0.000 1.146 103 F HN 0.008 nan 8.300 nan 0.000 0.522 104 V N 3.096 123.064 119.914 0.090 0.000 2.686 104 V HA 0.255 4.375 4.120 -0.001 0.000 0.306 104 V C -0.812 175.289 176.094 0.012 0.000 1.065 104 V CA -1.165 61.144 62.300 0.016 0.000 0.894 104 V CB 1.985 33.778 31.823 -0.050 0.000 1.004 104 V HN 0.530 nan 8.190 nan 0.000 0.424 105 D N 2.590 122.990 120.400 0.002 0.000 2.304 105 D HA 0.325 4.965 4.640 -0.001 0.000 0.250 105 D C -0.227 176.059 176.300 -0.025 0.000 1.107 105 D CA -0.028 53.968 54.000 -0.007 0.000 0.885 105 D CB 2.384 43.178 40.800 -0.011 0.000 1.192 105 D HN 0.265 nan 8.370 nan 0.000 0.436 106 V N 3.792 123.692 119.914 -0.024 0.000 2.408 106 V HA 0.014 4.133 4.120 -0.001 0.000 0.267 106 V C 0.603 176.687 176.094 -0.016 0.000 1.047 106 V CA -0.717 61.563 62.300 -0.033 0.000 0.937 106 V CB 0.872 32.681 31.823 -0.024 0.000 0.999 106 V HN 0.528 nan 8.190 nan 0.000 0.472 107 D N 3.424 123.812 120.400 -0.020 0.000 2.369 107 D HA -0.008 4.632 4.640 -0.001 0.000 0.241 107 D C 1.556 177.852 176.300 -0.007 0.000 1.271 107 D CA 0.330 54.322 54.000 -0.013 0.000 0.942 107 D CB 0.449 41.240 40.800 -0.015 0.000 1.129 107 D HN 0.555 nan 8.370 nan 0.000 0.476 108 T N -2.793 111.758 114.554 -0.006 0.000 2.778 108 T HA -0.194 4.156 4.350 -0.001 0.000 0.269 108 T C 1.699 176.398 174.700 -0.001 0.000 1.050 108 T CA 1.456 63.555 62.100 -0.002 0.000 1.137 108 T CB -0.715 68.151 68.868 -0.003 0.000 0.860 108 T HN 0.579 nan 8.240 nan 0.000 0.468 109 A N 0.628 123.446 122.820 -0.004 0.000 2.278 109 A HA 0.604 4.924 4.320 -0.001 0.000 0.212 109 A C 1.973 179.555 177.584 -0.003 0.000 1.213 109 A CA 0.517 52.552 52.037 -0.003 0.000 0.840 109 A CB -1.063 17.934 19.000 -0.004 0.000 0.866 109 A HN 1.416 nan 8.150 nan 0.000 0.489 110 G N -0.530 108.268 108.800 -0.004 0.000 2.143 110 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 110 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 110 G C 0.232 175.119 174.900 -0.022 0.000 0.991 110 G CA 0.387 45.484 45.100 -0.005 0.000 0.689 110 G HN 0.661 nan 8.290 nan 0.000 0.522 111 R N -0.918 119.567 120.500 -0.025 0.000 2.500 111 R HA 0.676 5.016 4.340 -0.001 0.000 0.277 111 R C -0.172 176.099 176.300 -0.049 0.000 1.026 111 R CA -0.552 55.527 56.100 -0.034 0.000 1.058 111 R CB 1.854 32.139 30.300 -0.025 0.000 1.078 111 R HN 0.122 nan 8.270 nan 0.000 0.509 112 V N 3.359 123.236 119.914 -0.062 0.000 2.577 112 V HA 0.261 4.381 4.120 -0.001 0.000 0.303 112 V C -0.587 175.470 176.094 -0.061 0.000 1.042 112 V CA -0.802 61.452 62.300 -0.076 0.000 0.872 112 V CB 1.840 33.591 31.823 -0.121 0.000 0.998 112 V HN 0.579 nan 8.190 nan 0.000 0.423 113 L N 6.054 127.246 121.223 -0.052 0.000 2.278 113 L HA 0.538 4.878 4.340 -0.001 0.000 0.287 113 L C -0.450 176.389 176.870 -0.050 0.000 1.072 113 L CA -0.262 54.553 54.840 -0.043 0.000 0.819 113 L CB 0.637 42.676 42.059 -0.033 0.000 1.176 113 L HN 0.562 nan 8.230 nan 0.000 0.435 114 I N 7.363 127.904 120.570 -0.050 0.000 2.371 114 I HA 0.246 4.416 4.170 -0.001 0.000 0.290 114 I C -1.902 174.187 176.117 -0.048 0.000 1.028 114 I CA -1.945 59.321 61.300 -0.056 0.000 1.345 114 I CB 0.971 38.937 38.000 -0.056 0.000 1.407 114 I HN 0.439 nan 8.210 nan 0.000 0.501 115 P HA 0.006 nan 4.420 nan 0.000 0.266 115 P C 0.291 177.567 177.300 -0.040 0.000 1.193 115 P CA -0.007 63.067 63.100 -0.044 0.000 0.770 115 P CB 0.467 32.137 31.700 -0.051 0.000 0.836 116 N N 2.522 121.203 118.700 -0.032 0.000 2.036 116 N HA -0.205 4.535 4.740 -0.001 0.000 0.195 116 N C 1.349 176.839 175.510 -0.033 0.000 1.037 116 N CA 2.113 55.146 53.050 -0.028 0.000 0.855 116 N CB -1.017 37.456 38.487 -0.023 0.000 1.033 116 N HN 0.622 nan 8.380 nan 0.000 0.423 117 N N 0.769 119.448 118.700 -0.035 0.000 2.094 117 N HA -0.142 4.597 4.740 -0.001 0.000 0.191 117 N C 1.509 176.989 175.510 -0.051 0.000 1.023 117 N CA 1.022 54.048 53.050 -0.040 0.000 0.857 117 N CB -0.417 38.046 38.487 -0.040 0.000 1.013 117 N HN 0.021 nan 8.380 nan 0.000 0.426 118 L N 0.508 121.696 121.223 -0.058 0.000 2.109 118 L HA 0.047 4.387 4.340 -0.001 0.000 0.207 118 L C 2.235 179.065 176.870 -0.067 0.000 1.086 118 L CA 0.854 55.651 54.840 -0.072 0.000 0.760 118 L CB -0.640 41.370 42.059 -0.081 0.000 0.910 118 L HN 0.312 nan 8.230 nan 0.000 0.437 119 I N -0.096 120.443 120.570 -0.051 0.000 2.163 119 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 119 I C 2.161 178.256 176.117 -0.036 0.000 1.085 119 I CA 1.278 62.554 61.300 -0.040 0.000 1.347 119 I CB -1.084 36.898 38.000 -0.029 0.000 1.044 119 I HN 0.396 nan 8.210 nan 0.000 0.408 120 N N 1.041 119.720 118.700 -0.034 0.000 2.106 120 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 120 N C 1.421 176.909 175.510 -0.037 0.000 1.029 120 N CA 1.374 54.406 53.050 -0.029 0.000 0.848 120 N CB -0.390 38.082 38.487 -0.026 0.000 1.007 120 N HN 0.339 nan 8.380 nan 0.000 0.423 121 D N 0.980 121.349 120.400 -0.052 0.000 2.149 121 D HA -0.095 4.544 4.640 -0.001 0.000 0.198 121 D C 1.326 177.579 176.300 -0.078 0.000 0.990 121 D CA 1.013 54.973 54.000 -0.066 0.000 0.839 121 D CB -0.187 40.561 40.800 -0.087 0.000 0.948 121 D HN 0.275 nan 8.370 nan 0.000 0.460 122 A N -0.108 122.661 122.820 -0.086 0.000 2.345 122 A HA 0.043 4.363 4.320 -0.001 0.000 0.225 122 A C 0.384 177.943 177.584 -0.042 0.000 1.243 122 A CA -0.068 51.908 52.037 -0.101 0.000 0.875 122 A CB 0.021 18.936 19.000 -0.142 0.000 0.929 122 A HN -0.056 nan 8.150 nan 0.000 0.502 123 K N -1.058 119.329 120.400 -0.022 0.000 3.035 123 K HA -0.176 4.143 4.320 -0.001 0.000 0.262 123 K C -0.650 175.961 176.600 0.018 0.000 1.024 123 K CA 0.355 56.645 56.287 0.006 0.000 0.748 123 K CB -2.223 30.293 32.500 0.027 0.000 1.247 123 K HN 0.363 nan 8.250 nan 0.000 0.482 124 L N 0.922 122.147 121.223 0.003 0.000 2.410 124 L HA 0.081 4.421 4.340 -0.001 0.000 0.273 124 L C 1.502 178.381 176.870 0.015 0.000 1.144 124 L CA 0.855 55.702 54.840 0.012 0.000 0.863 124 L CB 0.791 42.846 42.059 -0.006 0.000 1.140 124 L HN 0.255 nan 8.230 nan 0.000 0.463 125 D N 2.122 122.538 120.400 0.026 0.000 3.106 125 D HA 0.214 4.853 4.640 -0.001 0.000 0.216 125 D C -0.303 176.011 176.300 0.023 0.000 1.540 125 D CA 0.155 54.169 54.000 0.022 0.000 1.389 125 D CB 0.668 41.485 40.800 0.028 0.000 1.080 125 D HN 0.331 nan 8.370 nan 0.000 0.270 126 K N 0.202 120.621 120.400 0.031 0.000 2.525 126 K HA 0.344 4.664 4.320 -0.001 0.000 0.254 126 K C -1.618 175.007 176.600 0.042 0.000 0.934 126 K CA -0.400 55.905 56.287 0.030 0.000 0.802 126 K CB 1.436 33.952 32.500 0.026 0.000 1.295 126 K HN 0.214 nan 8.250 nan 0.000 0.433 127 E N 3.245 123.472 120.200 0.044 0.000 7.104 127 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 127 E C -0.882 175.761 176.600 0.071 0.000 1.022 127 E CA 0.218 56.651 56.400 0.056 0.000 1.596 127 E CB -0.284 29.451 29.700 0.058 0.000 0.920 127 E HN 0.371 nan 8.360 nan 0.000 0.283 128 I N 2.269 122.880 120.570 0.069 0.000 2.648 128 I HA 0.509 4.679 4.170 -0.001 0.000 0.304 128 I C 0.559 176.728 176.117 0.086 0.000 1.009 128 I CA -0.863 60.486 61.300 0.081 0.000 1.114 128 I CB 1.917 39.951 38.000 0.056 0.000 1.293 128 I HN 0.160 nan 8.210 nan 0.000 0.449 129 V N 5.795 125.764 119.914 0.092 0.000 2.483 129 V HA 0.424 4.544 4.120 -0.001 0.000 0.297 129 V C -0.153 175.957 176.094 0.026 0.000 1.027 129 V CA -0.568 61.748 62.300 0.026 0.000 0.855 129 V CB 2.114 33.877 31.823 -0.100 0.000 0.995 129 V HN 0.401 nan 8.190 nan 0.000 0.424 130 L N 6.642 127.912 121.223 0.079 0.000 2.272 130 L HA 0.661 5.001 4.340 -0.001 0.000 0.289 130 L C -0.329 176.624 176.870 0.138 0.000 1.032 130 L CA -0.482 54.423 54.840 0.109 0.000 0.810 130 L CB 1.477 43.594 42.059 0.096 0.000 1.205 130 L HN 0.648 nan 8.230 nan 0.000 0.422 131 I N -0.235 120.369 120.570 0.058 0.000 2.474 131 I HA 0.720 4.889 4.170 -0.001 0.000 0.294 131 I C 0.330 176.478 176.117 0.050 0.000 1.005 131 I CA -0.663 60.657 61.300 0.033 0.000 1.113 131 I CB 1.884 39.818 38.000 -0.110 0.000 1.289 131 I HN 0.519 nan 8.210 nan 0.000 0.436 132 G N 4.544 113.388 108.800 0.072 0.000 2.370 132 G HA2 0.335 4.295 3.960 -0.001 0.000 0.272 132 G HA3 0.335 4.295 3.960 -0.001 0.000 0.272 132 G C -0.048 174.814 174.900 -0.062 0.000 1.208 132 G CA -0.305 44.784 45.100 -0.018 0.000 0.856 132 G HN 0.710 nan 8.290 nan 0.000 0.500 133 Q N 2.391 122.083 119.800 -0.179 0.000 2.182 133 Q HA 0.178 4.517 4.340 -0.001 0.000 0.270 133 Q C 0.674 176.690 176.000 0.026 0.000 0.861 133 Q CA -0.866 54.837 55.803 -0.165 0.000 1.098 133 Q CB -0.139 28.261 28.738 -0.563 0.000 1.188 133 Q HN 0.789 nan 8.270 nan 0.000 0.464 134 F N 0.664 120.525 119.950 -0.149 0.000 2.550 134 F HA -0.521 4.005 4.527 -0.000 0.000 0.715 134 F C 1.283 177.037 175.800 -0.077 0.000 0.486 134 F CA 2.448 60.394 58.000 -0.091 0.000 0.724 134 F CB -0.592 38.408 39.000 0.000 0.000 1.603 134 F HN 0.257 nan 8.300 nan 0.000 0.270 135 D N -0.449 120.220 120.400 0.448 0.000 2.117 135 D HA -0.051 4.589 4.640 -0.001 0.000 0.198 135 D C 0.710 177.221 176.300 0.351 0.000 0.982 135 D CA 1.972 56.236 54.000 0.439 0.000 0.828 135 D CB -0.180 40.897 40.800 0.462 0.000 0.967 135 D HN 0.702 nan 8.370 nan 0.000 0.464 136 H N -2.144 116.982 119.070 0.093 0.000 2.959 136 H HA 0.509 5.064 4.556 -0.001 0.000 0.296 136 H C -1.169 174.190 175.328 0.053 0.000 1.421 136 H CA -0.976 55.129 56.048 0.095 0.000 1.206 136 H CB 1.146 30.961 29.762 0.088 0.000 1.891 136 H HN -0.024 nan 8.280 nan 0.000 0.573 137 L N 0.131 121.426 121.223 0.120 0.000 2.370 137 L HA 0.519 4.859 4.340 -0.001 0.000 0.266 137 L C -0.992 175.936 176.870 0.096 0.000 1.002 137 L CA -0.611 54.253 54.840 0.040 0.000 0.818 137 L CB 2.310 44.467 42.059 0.163 0.000 1.325 137 L HN 0.707 nan 8.230 nan 0.000 0.418 138 E N 4.714 124.960 120.200 0.076 0.000 2.212 138 E HA 0.479 4.829 4.350 -0.001 0.000 0.268 138 E C -1.255 175.407 176.600 0.103 0.000 0.902 138 E CA -0.712 55.754 56.400 0.109 0.000 0.779 138 E CB 2.957 32.798 29.700 0.235 0.000 1.172 138 E HN 0.503 nan 8.360 nan 0.000 0.409 139 I N 2.238 122.794 120.570 -0.024 0.000 2.354 139 I HA 0.371 4.541 4.170 -0.001 0.000 0.292 139 I C -0.881 175.195 176.117 -0.069 0.000 0.989 139 I CA -0.578 60.719 61.300 -0.004 0.000 1.188 139 I CB 0.719 38.688 38.000 -0.053 0.000 1.342 139 I HN 0.369 nan 8.210 nan 0.000 0.457 140 W N 3.678 124.927 121.300 -0.086 0.000 2.882 140 W HA 0.327 4.987 4.660 -0.001 0.000 0.345 140 W C -0.361 176.155 176.519 -0.003 0.000 1.125 140 W CA -0.488 56.828 57.345 -0.049 0.000 1.167 140 W CB 1.075 30.483 29.460 -0.088 0.000 1.431 140 W HN 0.346 nan 8.180 nan 0.000 0.543 141 D N 1.439 122.028 120.400 0.314 0.000 2.308 141 D HA 0.084 4.724 4.640 -0.001 0.000 0.251 141 D C 1.211 177.677 176.300 0.275 0.000 1.127 141 D CA 0.090 54.218 54.000 0.213 0.000 0.876 141 D CB 1.361 42.262 40.800 0.169 0.000 1.176 141 D HN 0.404 nan 8.370 nan 0.000 0.446 142 K N 2.914 123.432 120.400 0.196 0.000 2.044 142 K HA -0.287 4.033 4.320 -0.001 0.000 0.210 142 K C 1.595 178.311 176.600 0.194 0.000 1.049 142 K CA 1.452 57.854 56.287 0.192 0.000 0.927 142 K CB 0.037 32.613 32.500 0.127 0.000 0.713 142 K HN 0.257 nan 8.250 nan 0.000 0.443 143 K N 0.791 121.284 120.400 0.156 0.000 1.991 143 K HA -0.136 4.184 4.320 -0.001 0.000 0.212 143 K C 1.953 178.653 176.600 0.166 0.000 1.049 143 K CA 1.406 57.770 56.287 0.129 0.000 0.932 143 K CB -0.572 31.990 32.500 0.102 0.000 0.717 143 K HN 0.079 nan 8.250 nan 0.000 0.441 144 L N 0.236 121.600 121.223 0.235 0.000 2.043 144 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 144 L C 2.316 179.417 176.870 0.385 0.000 1.075 144 L CA 1.802 56.836 54.840 0.324 0.000 0.752 144 L CB -1.085 41.209 42.059 0.392 0.000 0.891 144 L HN 0.320 nan 8.230 nan 0.000 0.432 145 Y N 0.760 121.182 120.300 0.204 0.000 2.114 145 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 145 Y C 2.481 178.308 175.900 -0.121 0.000 1.143 145 Y CA 1.876 59.837 58.100 -0.231 0.000 1.135 145 Y CB -0.306 37.937 38.460 -0.362 0.000 0.980 145 Y HN 0.341 nan 8.280 nan 0.000 0.499 146 E N -0.365 119.767 120.200 -0.113 0.000 2.118 146 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 146 E C 1.732 178.251 176.600 -0.136 0.000 0.992 146 E CA 1.281 57.567 56.400 -0.189 0.000 0.804 146 E CB -0.176 29.493 29.700 -0.052 0.000 0.741 146 E HN 0.551 nan 8.360 nan 0.000 0.458 147 D N 0.257 120.646 120.400 -0.019 0.000 2.117 147 D HA -0.169 4.471 4.640 -0.001 0.000 0.198 147 D C 1.761 178.061 176.300 0.000 0.000 0.982 147 D CA 0.888 54.895 54.000 0.011 0.000 0.828 147 D CB -0.439 40.409 40.800 0.081 0.000 0.967 147 D HN 0.202 nan 8.370 nan 0.000 0.464 148 Y N 1.251 121.491 120.300 -0.099 0.000 2.128 148 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 148 Y C 2.095 177.872 175.900 -0.205 0.000 1.154 148 Y CA 1.219 59.259 58.100 -0.101 0.000 1.149 148 Y CB -0.396 37.982 38.460 -0.136 0.000 0.976 148 Y HN -0.129 nan 8.280 nan 0.000 0.505 149 L N 0.334 121.350 121.223 -0.346 0.000 2.046 149 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 149 L C 2.733 179.425 176.870 -0.297 0.000 1.077 149 L CA 1.985 56.578 54.840 -0.412 0.000 0.747 149 L CB -1.657 40.110 42.059 -0.486 0.000 0.896 149 L HN 0.366 nan 8.230 nan 0.000 0.432 150 A N -0.684 122.006 122.820 -0.216 0.000 1.908 150 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 150 A C 1.693 179.190 177.584 -0.145 0.000 1.181 150 A CA 1.590 53.539 52.037 -0.147 0.000 0.627 150 A CB -0.581 18.360 19.000 -0.097 0.000 0.818 150 A HN 0.518 nan 8.150 nan 0.000 0.445 151 N N -0.465 118.138 118.700 -0.161 0.000 2.379 151 N HA 0.281 5.020 4.740 -0.001 0.000 0.284 151 N C 0.276 175.644 175.510 -0.236 0.000 1.330 151 N CA 0.950 53.910 53.050 -0.149 0.000 0.933 151 N CB -0.438 37.984 38.487 -0.109 0.000 1.078 151 N HN 0.542 nan 8.380 nan 0.000 0.490 152 S N -0.560 114.985 115.700 -0.259 0.000 3.030 152 S HA -0.163 4.307 4.470 -0.001 0.000 0.855 152 S C -0.345 174.140 174.600 -0.192 0.000 0.973 152 S CA 0.054 58.065 58.200 -0.314 0.000 1.342 152 S CB -1.097 61.764 63.200 -0.565 0.000 0.961 152 S HN 0.409 nan 8.310 nan 0.000 0.275 153 E N 2.811 122.931 120.200 -0.135 0.000 2.421 153 E HA 0.426 4.776 4.350 -0.001 0.000 0.253 153 E C 1.027 177.576 176.600 -0.085 0.000 1.277 153 E CA 0.020 56.366 56.400 -0.090 0.000 0.968 153 E CB 0.387 30.051 29.700 -0.060 0.000 1.040 153 E HN 0.929 nan 8.360 nan 0.000 0.512 154 S N 0.098 115.762 115.700 -0.061 0.000 2.596 154 S HA -0.022 4.448 4.470 -0.001 0.000 0.260 154 S C 0.922 175.499 174.600 -0.038 0.000 1.336 154 S CA -0.622 57.547 58.200 -0.051 0.000 0.993 154 S CB 0.645 63.821 63.200 -0.040 0.000 0.923 154 S HN 0.507 nan 8.310 nan 0.000 0.567 155 L N 0.925 122.130 121.223 -0.031 0.000 2.027 155 L HA 0.032 4.371 4.340 -0.001 0.000 0.206 155 L C 2.316 179.178 176.870 -0.014 0.000 1.074 155 L CA 1.992 56.821 54.840 -0.018 0.000 0.745 155 L CB -1.373 40.678 42.059 -0.014 0.000 0.898 155 L HN 0.824 nan 8.230 nan 0.000 0.433 156 E N -0.845 119.345 120.200 -0.016 0.000 2.077 156 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 156 E C 2.078 178.670 176.600 -0.013 0.000 0.989 156 E CA 1.821 58.213 56.400 -0.014 0.000 0.800 156 E CB -0.747 28.944 29.700 -0.015 0.000 0.746 156 E HN 0.466 nan 8.360 nan 0.000 0.452 157 T N 0.415 114.959 114.554 -0.017 0.000 2.622 157 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 157 T C 2.035 176.728 174.700 -0.013 0.000 1.047 157 T CA 1.538 63.627 62.100 -0.017 0.000 1.159 157 T CB -0.480 68.374 68.868 -0.023 0.000 0.863 157 T HN -0.035 nan 8.240 nan 0.000 0.422 158 V N 1.812 121.719 119.914 -0.013 0.000 2.287 158 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 158 V C 2.913 179.007 176.094 0.000 0.000 1.053 158 V CA 1.786 64.083 62.300 -0.005 0.000 1.027 158 V CB -1.300 30.523 31.823 -0.000 0.000 0.646 158 V HN 0.554 nan 8.190 nan 0.000 0.447 159 A N -0.165 122.655 122.820 -0.000 0.000 1.908 159 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 159 A C 2.171 179.754 177.584 -0.002 0.000 1.181 159 A CA 2.088 54.125 52.037 0.001 0.000 0.627 159 A CB -0.576 18.424 19.000 -0.001 0.000 0.818 159 A HN 0.551 nan 8.150 nan 0.000 0.445 160 E N 0.093 120.290 120.200 -0.004 0.000 2.209 160 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 160 E C 2.005 178.603 176.600 -0.003 0.000 0.993 160 E CA 1.146 57.543 56.400 -0.005 0.000 0.819 160 E CB -0.179 29.517 29.700 -0.007 0.000 0.745 160 E HN 0.613 nan 8.360 nan 0.000 0.477 161 R N -0.590 119.909 120.500 -0.002 0.000 2.275 161 R HA 0.076 4.416 4.340 -0.001 0.000 0.199 161 R C 0.531 176.832 176.300 0.001 0.000 0.989 161 R CA -0.004 56.096 56.100 -0.001 0.000 1.016 161 R CB -0.008 30.291 30.300 -0.001 0.000 0.918 161 R HN 0.223 nan 8.270 nan 0.000 0.473 162 M N 0.000 119.601 119.600 0.001 0.000 2.572 162 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 162 M CA 0.000 55.301 55.300 0.002 0.000 0.988 162 M CB 0.000 32.601 32.600 0.002 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411