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 1u5o_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFA NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.406 176.600 -0.323 0.000 0.988 4 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 4 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 5 P HA 0.155 nan 4.420 nan 0.000 0.265 5 P C 1.251 178.059 177.300 -0.820 0.000 1.187 5 P CA -0.254 62.284 63.100 -0.937 0.000 0.766 5 P CB 0.672 31.359 31.700 -1.689 0.000 0.820 6 I N 2.289 122.477 120.570 -0.637 0.000 2.208 6 I HA -0.249 3.922 4.170 0.001 0.000 0.245 6 I C 1.509 177.473 176.117 -0.255 0.000 1.097 6 I CA 1.408 62.515 61.300 -0.321 0.000 1.363 6 I CB -0.179 37.746 38.000 -0.125 0.000 1.051 6 I HN 0.533 nan 8.210 nan 0.000 0.413 7 W N 1.014 122.249 121.300 -0.107 0.000 2.374 7 W HA -0.128 4.533 4.660 0.001 0.000 0.288 7 W C 1.939 178.348 176.519 -0.183 0.000 1.218 7 W CA 1.033 58.289 57.345 -0.148 0.000 1.245 7 W CB -1.077 28.346 29.460 -0.062 0.000 1.126 7 W HN 0.066 nan 8.180 nan 0.000 0.545 8 E N 0.598 120.638 120.200 -0.267 0.000 2.072 8 E HA -0.211 4.140 4.350 0.001 0.000 0.190 8 E C 2.250 178.638 176.600 -0.354 0.000 0.982 8 E CA 1.476 57.711 56.400 -0.275 0.000 0.803 8 E CB -0.334 29.215 29.700 -0.251 0.000 0.755 8 E HN 0.499 nan 8.360 nan 0.000 0.453 9 Q N 0.405 120.030 119.800 -0.291 0.000 2.061 9 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 9 Q C 2.267 178.129 176.000 -0.230 0.000 0.984 9 Q CA 1.254 56.920 55.803 -0.228 0.000 0.846 9 Q CB -0.116 28.509 28.738 -0.189 0.000 0.902 9 Q HN 0.320 nan 8.270 nan 0.000 0.421 10 I N 0.054 120.450 120.570 -0.289 0.000 2.113 10 I HA -0.214 3.957 4.170 0.001 0.000 0.238 10 I C 2.411 178.372 176.117 -0.259 0.000 1.070 10 I CA 1.270 62.343 61.300 -0.379 0.000 1.332 10 I CB -0.772 36.758 38.000 -0.784 0.000 1.044 10 I HN 0.282 nan 8.210 nan 0.000 0.402 11 G N 0.120 108.764 108.800 -0.261 0.000 2.446 11 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 11 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 11 G C 1.758 176.619 174.900 -0.065 0.000 1.168 11 G CA 1.159 46.212 45.100 -0.078 0.000 0.771 11 G HN 0.387 nan 8.290 nan 0.000 0.551 12 S N 0.424 115.893 115.700 -0.384 0.000 2.356 12 S HA -0.146 4.325 4.470 0.001 0.000 0.223 12 S C 2.531 177.139 174.600 0.012 0.000 1.032 12 S CA 1.457 59.580 58.200 -0.129 0.000 1.005 12 S CB -0.419 62.678 63.200 -0.172 0.000 0.867 12 S HN 0.427 nan 8.310 nan 0.000 0.449 13 S N 0.333 116.019 115.700 -0.025 0.000 2.419 13 S HA -0.063 4.407 4.470 0.001 0.000 0.233 13 S C 1.514 176.160 174.600 0.077 0.000 1.016 13 S CA 0.821 59.031 58.200 0.016 0.000 0.974 13 S CB -0.399 62.795 63.200 -0.010 0.000 0.786 13 S HN 0.510 nan 8.310 nan 0.000 0.492 14 F N 2.522 122.450 119.950 -0.038 0.000 2.149 14 F HA 0.072 4.599 4.527 0.001 0.000 0.294 14 F C 1.702 177.441 175.800 -0.103 0.000 1.095 14 F CA 1.311 59.277 58.000 -0.057 0.000 1.276 14 F CB -0.456 38.471 39.000 -0.122 0.000 1.023 14 F HN 0.341 nan 8.300 nan 0.000 0.480 15 I N -0.179 120.443 120.570 0.086 0.000 2.361 15 I HA -0.212 3.958 4.170 0.001 0.000 0.251 15 I C 2.266 178.454 176.117 0.118 0.000 1.133 15 I CA 1.819 63.125 61.300 0.010 0.000 1.413 15 I CB -1.462 36.724 38.000 0.310 0.000 1.073 15 I HN 0.369 nan 8.210 nan 0.000 0.424 16 Q N 0.395 120.276 119.800 0.135 0.000 2.079 16 Q HA -0.306 4.035 4.340 0.001 0.000 0.200 16 Q C 2.450 178.514 176.000 0.107 0.000 0.974 16 Q CA 1.949 57.843 55.803 0.152 0.000 0.840 16 Q CB -0.400 28.394 28.738 0.094 0.000 0.898 16 Q HN 0.823 nan 8.270 nan 0.000 0.430 17 H N -1.293 117.700 119.070 -0.127 0.000 2.353 17 H HA -0.193 4.363 4.556 0.001 0.000 0.300 17 H C 1.926 177.096 175.328 -0.265 0.000 1.090 17 H CA 1.356 57.283 56.048 -0.201 0.000 1.327 17 H CB -0.012 29.578 29.762 -0.286 0.000 1.383 17 H HN 0.399 nan 8.280 nan 0.000 0.508 18 Y N 0.051 120.049 120.300 -0.503 0.000 2.200 18 Y HA -0.249 4.301 4.550 0.001 0.000 0.290 18 Y C 1.321 177.033 175.900 -0.314 0.000 1.137 18 Y CA 1.421 59.143 58.100 -0.630 0.000 1.163 18 Y CB -0.256 37.594 38.460 -1.018 0.000 0.988 18 Y HN 0.223 nan 8.280 nan 0.000 0.518 19 Y N 0.111 120.436 120.300 0.043 0.000 2.544 19 Y HA -0.006 4.544 4.550 0.001 0.000 0.286 19 Y C 2.497 178.434 175.900 0.063 0.000 1.141 19 Y CA 0.970 59.089 58.100 0.031 0.000 1.299 19 Y CB -0.442 38.080 38.460 0.103 0.000 1.030 19 Y HN 0.284 nan 8.280 nan 0.000 0.543 20 Q N -0.194 119.704 119.800 0.163 0.000 2.212 20 Q HA -0.044 4.297 4.340 0.001 0.000 0.199 20 Q C 1.754 177.801 176.000 0.079 0.000 0.950 20 Q CA 0.720 56.596 55.803 0.122 0.000 0.863 20 Q CB 0.076 28.866 28.738 0.087 0.000 0.944 20 Q HN 0.483 nan 8.270 nan 0.000 0.465 21 L N -0.459 120.778 121.223 0.022 0.000 2.068 21 L HA -0.083 4.258 4.340 0.001 0.000 0.204 21 L C 2.167 179.004 176.870 -0.056 0.000 1.076 21 L CA 0.641 55.454 54.840 -0.046 0.000 0.753 21 L CB -0.393 41.577 42.059 -0.148 0.000 0.910 21 L HN 0.252 nan 8.230 nan 0.000 0.439 22 F N 0.857 120.677 119.950 -0.217 0.000 2.202 22 F HA -0.251 4.277 4.527 0.001 0.000 0.301 22 F C 2.355 178.180 175.800 0.042 0.000 1.082 22 F CA 1.257 59.167 58.000 -0.150 0.000 1.313 22 F CB -0.232 38.615 39.000 -0.254 0.000 1.024 22 F HN 0.011 nan 8.300 nan 0.000 0.495 23 A N -0.426 122.596 122.820 0.338 0.000 1.903 23 A HA -0.057 4.263 4.320 0.001 0.000 0.213 23 A C 2.138 179.811 177.584 0.148 0.000 1.185 23 A CA 1.318 53.516 52.037 0.269 0.000 0.628 23 A CB -0.502 18.626 19.000 0.213 0.000 0.830 23 A HN 0.400 nan 8.150 nan 0.000 0.446 24 N N -0.398 118.355 118.700 0.089 0.000 2.255 24 N HA -0.034 4.707 4.740 0.001 0.000 0.192 24 N C -0.446 175.066 175.510 0.003 0.000 1.049 24 N CA 0.913 53.988 53.050 0.042 0.000 0.886 24 N CB -0.112 38.393 38.487 0.030 0.000 1.064 24 N HN 0.266 nan 8.380 nan 0.000 0.457 25 D N 0.512 120.895 120.400 -0.029 0.000 2.438 25 D HA 0.235 4.876 4.640 0.001 0.000 0.257 25 D C 0.650 176.872 176.300 -0.130 0.000 1.148 25 D CA -0.231 53.729 54.000 -0.066 0.000 0.902 25 D CB 0.767 41.537 40.800 -0.051 0.000 1.062 25 D HN 0.029 nan 8.370 nan 0.000 0.518 26 R N 0.400 120.787 120.500 -0.188 0.000 2.120 26 R HA -0.092 4.248 4.340 0.001 0.000 0.234 26 R C 1.774 177.919 176.300 -0.259 0.000 1.123 26 R CA 1.584 57.492 56.100 -0.321 0.000 0.975 26 R CB -0.280 29.769 30.300 -0.417 0.000 0.866 26 R HN 0.414 nan 8.270 nan 0.000 0.446 27 T N -1.632 112.812 114.554 -0.183 0.000 3.051 27 T HA -0.098 4.252 4.350 0.001 0.000 0.269 27 T C 1.414 176.050 174.700 -0.105 0.000 1.127 27 T CA 0.851 62.866 62.100 -0.142 0.000 1.107 27 T CB 0.040 68.842 68.868 -0.111 0.000 0.898 27 T HN 0.312 nan 8.240 nan 0.000 0.517 28 Q N -0.245 119.493 119.800 -0.104 0.000 2.198 28 Q HA 0.433 4.774 4.340 0.001 0.000 0.209 28 Q C 1.479 177.429 176.000 -0.084 0.000 0.848 28 Q CA -0.240 55.520 55.803 -0.071 0.000 0.974 28 Q CB 0.113 28.820 28.738 -0.051 0.000 1.115 28 Q HN 0.443 nan 8.270 nan 0.000 0.494 29 L N 0.110 121.262 121.223 -0.119 0.000 2.633 29 L HA -0.025 4.316 4.340 0.001 0.000 0.235 29 L C 1.895 178.778 176.870 0.022 0.000 1.163 29 L CA 0.457 55.222 54.840 -0.124 0.000 0.859 29 L CB -0.091 41.866 42.059 -0.169 0.000 0.973 29 L HN 0.370 nan 8.230 nan 0.000 0.451 30 G N -0.778 108.052 108.800 0.050 0.000 2.484 30 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 30 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 30 G C 1.697 176.653 174.900 0.093 0.000 1.130 30 G CA 0.582 45.767 45.100 0.142 0.000 0.784 30 G HN 0.453 nan 8.290 nan 0.000 0.543 31 A N 0.966 123.786 122.820 0.000 0.000 2.131 31 A HA 0.056 4.376 4.320 0.001 0.000 0.220 31 A C 1.954 179.498 177.584 -0.065 0.000 1.158 31 A CA 1.446 53.471 52.037 -0.021 0.000 0.665 31 A CB -0.290 18.694 19.000 -0.027 0.000 0.795 31 A HN 0.754 nan 8.150 nan 0.000 0.460 32 I N -5.419 115.055 120.570 -0.161 0.000 3.974 32 I HA 0.455 4.626 4.170 0.001 0.000 0.334 32 I C -0.297 175.756 176.117 -0.107 0.000 1.437 32 I CA -0.853 60.337 61.300 -0.184 0.000 1.113 32 I CB -0.387 37.315 38.000 -0.497 0.000 1.063 32 I HN 0.055 nan 8.210 nan 0.000 0.400 33 Y N 1.571 121.946 120.300 0.126 0.000 2.659 33 Y HA 0.765 5.316 4.550 0.001 0.000 0.333 33 Y C 0.212 176.162 175.900 0.083 0.000 1.064 33 Y CA -1.760 56.417 58.100 0.128 0.000 1.141 33 Y CB 1.531 40.060 38.460 0.116 0.000 1.316 33 Y HN 0.022 nan 8.280 nan 0.000 0.509 34 I N -2.337 118.396 120.570 0.273 0.000 2.957 34 I HA 0.536 4.706 4.170 0.001 0.000 0.310 34 I C -0.071 176.113 176.117 0.110 0.000 1.063 34 I CA -0.884 60.504 61.300 0.146 0.000 1.033 34 I CB 1.926 39.987 38.000 0.102 0.000 1.230 34 I HN 0.384 nan 8.210 nan 0.000 0.447 35 D N 2.655 123.096 120.400 0.069 0.000 2.190 35 D HA -0.118 4.523 4.640 0.001 0.000 0.200 35 D C 1.599 177.921 176.300 0.036 0.000 0.992 35 D CA 1.938 55.964 54.000 0.043 0.000 0.854 35 D CB 0.032 40.850 40.800 0.031 0.000 0.936 35 D HN 0.700 nan 8.370 nan 0.000 0.462 36 A N 0.016 122.863 122.820 0.044 0.000 2.532 36 A HA 0.259 4.580 4.320 0.001 0.000 0.273 36 A C 0.706 178.320 177.584 0.050 0.000 1.342 36 A CA -0.217 51.843 52.037 0.038 0.000 0.929 36 A CB 0.056 19.076 19.000 0.033 0.000 1.051 36 A HN -0.051 nan 8.150 nan 0.000 0.521 37 S N -0.583 115.152 115.700 0.058 0.000 2.580 37 S HA 0.347 4.817 4.470 0.001 0.000 0.274 37 S C -0.155 174.463 174.600 0.030 0.000 1.329 37 S CA -0.193 58.052 58.200 0.074 0.000 1.036 37 S CB 0.966 64.230 63.200 0.107 0.000 0.919 37 S HN 0.584 nan 8.310 nan 0.000 0.515 38 C N 4.446 123.787 119.300 0.068 0.000 2.441 38 C HA 0.817 5.277 4.460 0.001 0.000 0.318 38 C C -0.963 174.098 174.990 0.118 0.000 1.222 38 C CA -0.724 58.339 59.018 0.074 0.000 1.474 38 C CB 0.076 27.861 27.740 0.074 0.000 2.125 38 C HN 0.827 nan 8.230 nan 0.000 0.479 39 L N 5.360 126.675 121.223 0.152 0.000 2.386 39 L HA 0.763 5.104 4.340 0.001 0.000 0.271 39 L C -0.305 176.760 176.870 0.326 0.000 0.993 39 L CA 0.333 55.322 54.840 0.247 0.000 0.819 39 L CB 2.377 44.582 42.059 0.244 0.000 1.294 39 L HN 0.735 nan 8.230 nan 0.000 0.414 40 T N 4.856 119.605 114.554 0.325 0.000 2.833 40 T HA 0.294 4.645 4.350 0.001 0.000 0.297 40 T C -1.486 173.476 174.700 0.437 0.000 1.015 40 T CA -0.055 62.237 62.100 0.320 0.000 0.963 40 T CB 0.435 69.408 68.868 0.175 0.000 0.955 40 T HN 0.561 nan 8.240 nan 0.000 0.449 41 W N 3.730 125.248 121.300 0.362 0.000 2.417 41 W HA 0.250 4.910 4.660 0.001 0.000 0.315 41 W C -0.102 176.636 176.519 0.366 0.000 1.045 41 W CA -0.618 56.984 57.345 0.428 0.000 1.221 41 W CB 0.675 30.377 29.460 0.403 0.000 1.309 41 W HN 0.670 nan 8.180 nan 0.000 0.453 42 E N 3.266 123.494 120.200 0.047 0.000 2.494 42 E HA -0.248 4.103 4.350 0.001 0.000 0.249 42 E C 1.073 177.753 176.600 0.132 0.000 1.184 42 E CA 1.891 58.318 56.400 0.046 0.000 0.727 42 E CB -1.255 28.547 29.700 0.169 0.000 1.281 42 E HN 1.042 nan 8.360 nan 0.000 0.405 43 G N -0.615 108.260 108.800 0.126 0.000 2.241 43 G HA2 -0.347 3.614 3.960 0.001 0.000 0.244 43 G HA3 -0.347 3.614 3.960 0.001 0.000 0.244 43 G C 0.239 175.214 174.900 0.125 0.000 0.998 43 G CA 0.450 45.610 45.100 0.100 0.000 0.621 43 G HN 0.347 nan 8.290 nan 0.000 0.519 44 Q N 0.512 120.442 119.800 0.216 0.000 2.261 44 Q HA 0.524 4.865 4.340 0.001 0.000 0.252 44 Q C 0.040 176.096 176.000 0.094 0.000 0.915 44 Q CA -0.195 55.683 55.803 0.124 0.000 0.915 44 Q CB 1.251 30.116 28.738 0.213 0.000 1.204 44 Q HN 0.487 nan 8.270 nan 0.000 0.421 45 Q N 2.349 122.057 119.800 -0.154 0.000 2.271 45 Q HA 0.395 4.735 4.340 0.001 0.000 0.258 45 Q C -1.591 174.167 176.000 -0.403 0.000 0.936 45 Q CA -0.399 55.342 55.803 -0.105 0.000 0.909 45 Q CB 0.710 29.416 28.738 -0.055 0.000 1.253 45 Q HN 0.468 nan 8.270 nan 0.000 0.440 46 F N 2.666 122.652 119.950 0.059 0.000 2.500 46 F HA 0.316 4.844 4.527 0.001 0.000 0.349 46 F C -0.388 175.405 175.800 -0.010 0.000 1.127 46 F CA -0.680 57.329 58.000 0.014 0.000 0.998 46 F CB 1.736 40.732 39.000 -0.006 0.000 1.237 46 F HN 0.429 nan 8.300 nan 0.000 0.439 47 Q N 2.114 121.969 119.800 0.091 0.000 2.274 47 Q HA 0.648 4.988 4.340 0.001 0.000 0.256 47 Q C 0.272 176.294 176.000 0.036 0.000 0.927 47 Q CA -0.550 55.283 55.803 0.050 0.000 0.939 47 Q CB 1.905 30.655 28.738 0.020 0.000 1.201 47 Q HN 0.948 nan 8.270 nan 0.000 0.426 48 G N 1.602 110.410 108.800 0.013 0.000 2.719 48 G HA2 -0.240 3.720 3.960 0.001 0.000 0.686 48 G HA3 -0.240 3.720 3.960 0.001 0.000 0.686 48 G C 0.083 174.960 174.900 -0.038 0.000 1.201 48 G CA -0.185 44.914 45.100 -0.002 0.000 0.768 48 G HN 0.691 nan 8.290 nan 0.000 0.629 49 K N 0.875 121.253 120.400 -0.036 0.000 2.074 49 K HA -0.050 4.270 4.320 0.001 0.000 0.209 49 K C 2.861 179.429 176.600 -0.054 0.000 1.048 49 K CA 2.540 58.794 56.287 -0.054 0.000 0.926 49 K CB -0.326 32.187 32.500 0.022 0.000 0.713 49 K HN 1.165 nan 8.250 nan 0.000 0.444 50 A N 1.112 123.917 122.820 -0.026 0.000 1.865 50 A HA -0.156 4.165 4.320 0.001 0.000 0.217 50 A C 2.381 179.944 177.584 -0.036 0.000 1.191 50 A CA 2.160 54.181 52.037 -0.027 0.000 0.623 50 A CB -1.069 17.924 19.000 -0.011 0.000 0.826 50 A HN 0.526 nan 8.150 nan 0.000 0.444 51 A N 0.046 122.863 122.820 -0.005 0.000 1.851 51 A HA -0.134 4.187 4.320 0.001 0.000 0.216 51 A C 2.145 179.700 177.584 -0.049 0.000 1.195 51 A CA 1.656 53.719 52.037 0.044 0.000 0.622 51 A CB -0.819 18.271 19.000 0.149 0.000 0.831 51 A HN 0.515 nan 8.150 nan 0.000 0.444 52 I N -0.261 120.255 120.570 -0.090 0.000 2.113 52 I HA -0.302 3.868 4.170 0.001 0.000 0.242 52 I C 2.391 178.337 176.117 -0.286 0.000 1.064 52 I CA 1.805 62.964 61.300 -0.235 0.000 1.320 52 I CB -0.629 37.150 38.000 -0.369 0.000 1.028 52 I HN 0.187 nan 8.210 nan 0.000 0.406 53 V N 0.665 120.457 119.914 -0.203 0.000 2.343 53 V HA -0.275 3.845 4.120 0.001 0.000 0.247 53 V C 2.524 178.479 176.094 -0.232 0.000 1.051 53 V CA 2.206 64.402 62.300 -0.174 0.000 1.036 53 V CB -0.724 31.041 31.823 -0.095 0.000 0.654 53 V HN 0.444 nan 8.190 nan 0.000 0.451 54 E N 0.960 121.040 120.200 -0.200 0.000 2.153 54 E HA -0.251 4.100 4.350 0.001 0.000 0.194 54 E C 1.990 178.411 176.600 -0.299 0.000 0.988 54 E CA 1.635 57.915 56.400 -0.200 0.000 0.811 54 E CB -0.265 29.360 29.700 -0.124 0.000 0.746 54 E HN 0.511 nan 8.360 nan 0.000 0.466 55 K N 0.323 120.462 120.400 -0.435 0.000 2.001 55 K HA -0.025 4.295 4.320 0.001 0.000 0.208 55 K C 2.061 178.264 176.600 -0.661 0.000 1.048 55 K CA 1.698 57.576 56.287 -0.682 0.000 0.932 55 K CB -0.616 31.092 32.500 -1.319 0.000 0.715 55 K HN 0.277 nan 8.250 nan 0.000 0.437 56 L N 0.361 121.204 121.223 -0.634 0.000 2.017 56 L HA -0.120 4.221 4.340 0.001 0.000 0.208 56 L C 2.363 178.884 176.870 -0.581 0.000 1.073 56 L CA 1.490 55.934 54.840 -0.659 0.000 0.745 56 L CB -0.704 41.000 42.059 -0.592 0.000 0.894 56 L HN 0.129 nan 8.230 nan 0.000 0.432 57 S N -0.006 115.422 115.700 -0.454 0.000 2.400 57 S HA -0.155 4.316 4.470 0.001 0.000 0.232 57 S C 1.991 176.370 174.600 -0.368 0.000 1.025 57 S CA 1.662 59.636 58.200 -0.376 0.000 0.993 57 S CB -0.249 62.789 63.200 -0.270 0.000 0.808 57 S HN 0.631 nan 8.310 nan 0.000 0.478 58 S N 0.527 116.009 115.700 -0.363 0.000 2.556 58 S HA 0.287 4.758 4.470 0.001 0.000 0.216 58 S C 0.405 174.779 174.600 -0.375 0.000 0.970 58 S CA -0.376 57.636 58.200 -0.315 0.000 0.912 58 S CB -0.524 62.540 63.200 -0.225 0.000 0.790 58 S HN 0.308 nan 8.310 nan 0.000 0.504 59 L N 3.263 124.169 121.223 -0.528 0.000 2.559 59 L HA 0.135 4.476 4.340 0.001 0.000 0.282 59 L C -1.666 174.792 176.870 -0.687 0.000 1.232 59 L CA -1.129 53.358 54.840 -0.587 0.000 0.885 59 L CB -0.074 41.518 42.059 -0.778 0.000 1.131 59 L HN 0.144 nan 8.230 nan 0.000 0.498 60 P HA -0.001 nan 4.420 nan 0.000 0.235 60 P C -1.048 176.287 177.300 0.058 0.000 1.670 60 P CA 0.345 63.383 63.100 -0.104 0.000 1.017 60 P CB -0.803 30.922 31.700 0.041 0.000 1.945 61 F N -2.516 117.435 119.950 0.002 0.000 2.746 61 F HA 0.364 4.891 4.527 0.001 0.000 0.311 61 F C 0.674 176.474 175.800 0.001 0.000 1.135 61 F CA -1.132 56.875 58.000 0.011 0.000 0.954 61 F CB 0.356 39.375 39.000 0.033 0.000 1.276 61 F HN -0.288 nan 8.300 nan 0.000 0.440 62 Q N 0.754 120.726 119.800 0.287 0.000 2.137 62 Q HA 0.239 4.580 4.340 0.001 0.000 0.198 62 Q C -0.519 175.620 176.000 0.231 0.000 0.960 62 Q CA 1.251 57.158 55.803 0.173 0.000 0.847 62 Q CB 0.246 29.044 28.738 0.101 0.000 0.915 62 Q HN 0.556 nan 8.270 nan 0.000 0.448 63 K N -0.007 120.569 120.400 0.293 0.000 2.525 63 K HA 0.445 4.766 4.320 0.001 0.000 0.254 63 K C -1.755 174.889 176.600 0.073 0.000 0.934 63 K CA -0.729 55.681 56.287 0.205 0.000 0.802 63 K CB 2.437 34.993 32.500 0.093 0.000 1.295 63 K HN -0.119 nan 8.250 nan 0.000 0.433 64 I N 2.169 122.795 120.570 0.094 0.000 2.447 64 I HA 0.198 4.369 4.170 0.001 0.000 0.287 64 I C -1.038 175.035 176.117 -0.074 0.000 1.023 64 I CA -0.122 61.075 61.300 -0.171 0.000 1.083 64 I CB 1.669 39.568 38.000 -0.169 0.000 1.245 64 I HN 0.524 nan 8.210 nan 0.000 0.434 65 Q N 5.491 125.166 119.800 -0.207 0.000 2.214 65 Q HA 0.516 4.857 4.340 0.001 0.000 0.251 65 Q C -1.273 174.520 176.000 -0.345 0.000 0.936 65 Q CA -0.723 54.999 55.803 -0.134 0.000 0.894 65 Q CB 1.779 30.467 28.738 -0.083 0.000 1.252 65 Q HN 0.621 nan 8.270 nan 0.000 0.448 66 H N -0.387 118.621 119.070 -0.102 0.000 2.782 66 H HA 0.346 4.903 4.556 0.001 0.000 0.347 66 H C -1.315 173.944 175.328 -0.115 0.000 1.038 66 H CA -0.327 55.605 56.048 -0.193 0.000 1.255 66 H CB 2.031 31.484 29.762 -0.516 0.000 1.623 66 H HN 0.430 nan 8.280 nan 0.000 0.525 67 S N 3.563 119.317 115.700 0.092 0.000 2.519 67 S HA 0.474 4.945 4.470 0.001 0.000 0.309 67 S C -0.546 174.088 174.600 0.057 0.000 1.100 67 S CA -0.701 57.530 58.200 0.052 0.000 1.059 67 S CB 0.288 63.505 63.200 0.029 0.000 1.008 67 S HN 0.512 nan 8.310 nan 0.000 0.478 68 I N 4.611 125.194 120.570 0.022 0.000 2.352 68 I HA 0.200 4.370 4.170 0.001 0.000 0.290 68 I C 1.246 177.347 176.117 -0.028 0.000 1.036 68 I CA -0.191 61.110 61.300 0.001 0.000 1.336 68 I CB 1.480 39.515 38.000 0.058 0.000 1.407 68 I HN 0.631 nan 8.210 nan 0.000 0.497 69 T N 4.876 119.376 114.554 -0.091 0.000 3.051 69 T HA 0.314 4.665 4.350 0.001 0.000 0.255 69 T C 0.344 175.008 174.700 -0.058 0.000 1.085 69 T CA 0.398 62.449 62.100 -0.083 0.000 1.109 69 T CB 0.203 68.992 68.868 -0.132 0.000 0.921 69 T HN 0.757 nan 8.240 nan 0.000 0.488 70 A N 1.468 124.253 122.820 -0.058 0.000 2.590 70 A HA 0.621 4.942 4.320 0.001 0.000 0.296 70 A C -1.819 175.766 177.584 0.002 0.000 1.050 70 A CA -1.074 50.951 52.037 -0.021 0.000 0.697 70 A CB 1.075 20.052 19.000 -0.039 0.000 1.277 70 A HN 0.261 nan 8.150 nan 0.000 0.411 71 Q N 1.522 121.353 119.800 0.051 0.000 2.271 71 Q HA 0.674 5.015 4.340 0.001 0.000 0.268 71 Q C -1.818 174.212 176.000 0.050 0.000 1.021 71 Q CA -0.853 54.988 55.803 0.064 0.000 0.802 71 Q CB 2.599 31.460 28.738 0.204 0.000 1.282 71 Q HN 0.521 nan 8.270 nan 0.000 0.431 72 D N 1.928 122.274 120.400 -0.090 0.000 2.248 72 D HA 0.457 5.097 4.640 0.001 0.000 0.246 72 D C -0.870 175.264 176.300 -0.277 0.000 1.027 72 D CA -0.314 53.657 54.000 -0.048 0.000 0.853 72 D CB 1.520 42.306 40.800 -0.023 0.000 1.243 72 D HN 0.540 nan 8.370 nan 0.000 0.462 73 H N 0.091 119.245 119.070 0.140 0.000 2.834 73 H HA 0.569 5.126 4.556 0.001 0.000 0.369 73 H C -0.641 174.751 175.328 0.106 0.000 1.174 73 H CA -0.603 55.540 56.048 0.158 0.000 1.165 73 H CB 2.285 32.183 29.762 0.227 0.000 1.820 73 H HN 0.136 nan 8.280 nan 0.000 0.558 74 Q N 1.188 121.029 119.800 0.068 0.000 2.438 74 Q HA 0.279 4.619 4.340 0.001 0.000 0.272 74 Q C -3.134 172.672 176.000 -0.323 0.000 0.994 74 Q CA -1.955 53.666 55.803 -0.302 0.000 0.887 74 Q CB 3.154 31.776 28.738 -0.193 0.000 1.432 74 Q HN 0.395 nan 8.270 nan 0.000 0.392 75 P HA 0.259 nan 4.420 nan 0.000 0.290 75 P C -1.040 176.134 177.300 -0.210 0.000 1.283 75 P CA -0.239 62.682 63.100 -0.298 0.000 0.869 75 P CB 1.778 33.251 31.700 -0.379 0.000 1.100 76 T N -2.021 112.489 114.554 -0.074 0.000 2.932 76 T HA 0.473 4.823 4.350 0.001 0.000 0.289 76 T C -1.922 172.765 174.700 -0.022 0.000 1.039 76 T CA -2.116 59.953 62.100 -0.051 0.000 1.024 76 T CB 0.726 69.587 68.868 -0.012 0.000 1.090 76 T HN 0.068 nan 8.240 nan 0.000 0.496 77 P HA -0.035 nan 4.420 nan 0.000 0.216 77 P C 0.387 177.693 177.300 0.010 0.000 1.150 77 P CA 1.000 64.095 63.100 -0.009 0.000 0.843 77 P CB 0.036 31.728 31.700 -0.013 0.000 0.787 78 D N -1.039 119.370 120.400 0.014 0.000 2.881 78 D HA 0.118 4.758 4.640 0.001 0.000 0.240 78 D C -0.011 176.309 176.300 0.035 0.000 1.249 78 D CA 0.118 54.130 54.000 0.019 0.000 0.839 78 D CB -0.315 40.491 40.800 0.010 0.000 1.042 78 D HN -0.054 nan 8.370 nan 0.000 0.475 79 S N -0.887 114.850 115.700 0.062 0.000 3.561 79 S HA -0.182 4.289 4.470 0.001 0.000 0.318 79 S C 0.565 175.277 174.600 0.187 0.000 1.181 79 S CA 0.332 58.600 58.200 0.114 0.000 0.916 79 S CB -2.058 61.179 63.200 0.061 0.000 0.966 79 S HN 0.495 nan 8.310 nan 0.000 0.550 80 C N 0.588 119.992 119.300 0.174 0.000 2.451 80 C HA 0.872 5.332 4.460 0.001 0.000 0.391 80 C C 0.593 175.732 174.990 0.249 0.000 1.286 80 C CA -0.826 58.341 59.018 0.249 0.000 1.935 80 C CB 0.789 28.606 27.740 0.128 0.000 2.188 80 C HN 0.617 nan 8.230 nan 0.000 0.523 81 I N 1.117 121.832 120.570 0.241 0.000 2.569 81 I HA 0.432 4.603 4.170 0.001 0.000 0.290 81 I C -1.009 175.150 176.117 0.068 0.000 1.088 81 I CA -0.193 61.164 61.300 0.096 0.000 1.047 81 I CB 1.345 39.321 38.000 -0.039 0.000 1.237 81 I HN 0.442 nan 8.210 nan 0.000 0.421 82 I N 4.627 125.220 120.570 0.040 0.000 2.339 82 I HA 0.333 4.504 4.170 0.001 0.000 0.290 82 I C -0.233 175.902 176.117 0.031 0.000 0.994 82 I CA -0.130 61.189 61.300 0.032 0.000 1.191 82 I CB 1.614 39.612 38.000 -0.004 0.000 1.343 82 I HN 0.463 nan 8.210 nan 0.000 0.458 83 S N 7.606 123.342 115.700 0.060 0.000 2.478 83 S HA 0.612 5.082 4.470 0.001 0.000 0.312 83 S C -0.541 174.066 174.600 0.011 0.000 1.094 83 S CA -0.615 57.569 58.200 -0.027 0.000 1.081 83 S CB 1.527 64.846 63.200 0.198 0.000 1.007 83 S HN 0.567 nan 8.310 nan 0.000 0.475 84 M N 4.302 123.832 119.600 -0.117 0.000 2.259 84 M HA 0.561 5.042 4.480 0.001 0.000 0.304 84 M C -1.660 174.633 176.300 -0.012 0.000 1.019 84 M CA -0.490 54.788 55.300 -0.036 0.000 0.922 84 M CB 1.090 33.662 32.600 -0.047 0.000 1.600 84 M HN 0.422 nan 8.290 nan 0.000 0.433 85 V N 4.169 124.123 119.914 0.067 0.000 2.769 85 V HA 0.783 4.904 4.120 0.001 0.000 0.312 85 V C -1.066 174.952 176.094 -0.126 0.000 1.058 85 V CA -0.848 61.493 62.300 0.069 0.000 0.952 85 V CB 1.954 33.970 31.823 0.323 0.000 1.019 85 V HN 0.644 nan 8.190 nan 0.000 0.445 86 V N 1.861 121.599 119.914 -0.292 0.000 2.668 86 V HA 0.985 5.105 4.120 0.001 0.000 0.304 86 V C -0.036 175.661 176.094 -0.661 0.000 1.071 86 V CA 0.861 62.790 62.300 -0.618 0.000 0.894 86 V CB 1.296 32.854 31.823 -0.441 0.000 1.008 86 V HN 1.254 nan 8.190 nan 0.000 0.425 87 G N 5.308 113.430 108.800 -1.130 0.000 2.578 87 G HA2 0.493 4.453 3.960 0.001 0.000 0.302 87 G HA3 0.493 4.453 3.960 0.001 0.000 0.302 87 G C -1.818 172.815 174.900 -0.445 0.000 1.243 87 G CA -0.523 44.186 45.100 -0.653 0.000 0.843 87 G HN 0.673 nan 8.290 nan 0.000 0.486 88 Q N -0.518 119.342 119.800 0.100 0.000 2.413 88 Q HA 0.670 5.010 4.340 0.001 0.000 0.276 88 Q C -1.310 174.860 176.000 0.285 0.000 1.099 88 Q CA -0.829 55.107 55.803 0.223 0.000 0.814 88 Q CB 2.797 31.567 28.738 0.053 0.000 1.379 88 Q HN 0.692 nan 8.270 nan 0.000 0.436 89 L N -1.712 119.576 121.223 0.108 0.000 2.415 89 L HA 0.738 5.079 4.340 0.001 0.000 0.256 89 L C -1.084 175.675 176.870 -0.185 0.000 1.010 89 L CA -0.787 53.913 54.840 -0.234 0.000 0.826 89 L CB 1.930 43.628 42.059 -0.602 0.000 1.405 89 L HN 0.562 nan 8.230 nan 0.000 0.410 90 K N 1.441 121.682 120.400 -0.264 0.000 2.637 90 K HA 0.841 5.162 4.320 0.001 0.000 0.248 90 K C -1.484 174.950 176.600 -0.275 0.000 0.971 90 K CA -0.460 55.710 56.287 -0.195 0.000 0.858 90 K CB 1.854 34.283 32.500 -0.118 0.000 1.170 90 K HN 1.097 nan 8.250 nan 0.000 0.443 91 A N 4.494 127.124 122.820 -0.317 0.000 2.302 91 A HA 0.319 4.640 4.320 0.001 0.000 0.295 91 A C 0.181 177.639 177.584 -0.210 0.000 1.235 91 A CA -0.045 51.709 52.037 -0.471 0.000 0.876 91 A CB 0.157 18.783 19.000 -0.624 0.000 1.133 91 A HN 1.050 nan 8.150 nan 0.000 0.533 92 D N 1.200 121.519 120.400 -0.136 0.000 3.910 92 D HA -0.217 4.424 4.640 0.001 0.000 0.153 92 D C 0.655 176.937 176.300 -0.030 0.000 0.802 92 D CA 2.117 56.100 54.000 -0.028 0.000 1.009 92 D CB -0.324 40.497 40.800 0.035 0.000 0.453 92 D HN 0.659 nan 8.370 nan 0.000 0.422 93 E N 1.418 121.613 120.200 -0.008 0.000 2.474 93 E HA 0.141 4.492 4.350 0.001 0.000 0.195 93 E C -0.234 176.359 176.600 -0.011 0.000 1.039 93 E CA 0.154 56.550 56.400 -0.007 0.000 0.881 93 E CB -0.299 29.405 29.700 0.006 0.000 0.970 93 E HN 0.397 nan 8.360 nan 0.000 0.486 94 D N 2.494 122.883 120.400 -0.018 0.000 2.419 94 D HA 0.023 4.664 4.640 0.001 0.000 0.236 94 D C -2.139 174.149 176.300 -0.020 0.000 1.165 94 D CA -0.715 53.277 54.000 -0.013 0.000 0.882 94 D CB 0.367 41.156 40.800 -0.018 0.000 1.201 94 D HN 0.002 nan 8.370 nan 0.000 0.443 95 P HA 0.065 nan 4.420 nan 0.000 0.272 95 P C -0.128 177.170 177.300 -0.004 0.000 1.223 95 P CA -0.168 62.931 63.100 -0.003 0.000 0.784 95 P CB 0.615 32.318 31.700 0.005 0.000 0.923 96 I N 2.472 123.043 120.570 0.001 0.000 2.710 96 I HA 0.050 4.221 4.170 0.001 0.000 0.286 96 I C 1.016 177.154 176.117 0.034 0.000 1.181 96 I CA 0.763 62.065 61.300 0.004 0.000 1.430 96 I CB -0.193 37.811 38.000 0.007 0.000 1.367 96 I HN 0.175 nan 8.210 nan 0.000 0.577 97 M N 4.474 124.101 119.600 0.046 0.000 2.530 97 M HA 0.448 4.928 4.480 0.001 0.000 0.307 97 M C 0.122 176.496 176.300 0.122 0.000 1.161 97 M CA -0.587 54.763 55.300 0.083 0.000 0.903 97 M CB 2.164 34.819 32.600 0.092 0.000 1.711 97 M HN 0.615 nan 8.290 nan 0.000 0.451 98 G N 1.377 110.228 108.800 0.086 0.000 2.537 98 G HA2 0.722 4.682 3.960 0.001 0.000 0.273 98 G HA3 0.722 4.682 3.960 0.001 0.000 0.273 98 G C -1.212 173.758 174.900 0.117 0.000 1.189 98 G CA -0.250 44.867 45.100 0.028 0.000 0.881 98 G HN 0.743 nan 8.290 nan 0.000 0.535 99 F N -1.431 118.431 119.950 -0.148 0.000 2.741 99 F HA 0.711 5.239 4.527 0.001 0.000 0.313 99 F C -1.498 174.097 175.800 -0.341 0.000 1.153 99 F CA -1.507 56.385 58.000 -0.180 0.000 0.931 99 F CB 1.309 40.322 39.000 0.022 0.000 1.335 99 F HN 0.509 nan 8.300 nan 0.000 0.460 100 H N 0.359 119.342 119.070 -0.145 0.000 2.768 100 H HA 0.690 5.246 4.556 0.001 0.000 0.371 100 H C -1.458 173.907 175.328 0.062 0.000 1.151 100 H CA -0.737 55.216 56.048 -0.158 0.000 1.165 100 H CB 2.174 31.817 29.762 -0.199 0.000 1.722 100 H HN 0.794 nan 8.280 nan 0.000 0.543 101 Q N 2.408 122.328 119.800 0.199 0.000 2.295 101 Q HA 0.444 4.784 4.340 0.001 0.000 0.268 101 Q C -1.793 174.099 176.000 -0.180 0.000 1.010 101 Q CA -0.849 55.000 55.803 0.077 0.000 0.856 101 Q CB 2.320 31.228 28.738 0.284 0.000 1.349 101 Q HN 0.592 nan 8.270 nan 0.000 0.412 102 M N 4.233 123.618 119.600 -0.359 0.000 2.464 102 M HA 0.577 5.057 4.480 0.001 0.000 0.308 102 M C -2.040 173.973 176.300 -0.478 0.000 1.127 102 M CA -0.445 54.676 55.300 -0.299 0.000 0.913 102 M CB 1.341 33.872 32.600 -0.115 0.000 1.689 102 M HN 0.723 nan 8.290 nan 0.000 0.445 103 F N 4.263 124.212 119.950 -0.002 0.000 2.540 103 F HA 0.570 5.097 4.527 0.001 0.000 0.317 103 F C -0.763 174.999 175.800 -0.063 0.000 1.104 103 F CA -0.868 57.106 58.000 -0.042 0.000 0.913 103 F CB 1.723 40.651 39.000 -0.120 0.000 1.170 103 F HN 0.461 nan 8.300 nan 0.000 0.450 104 L N 5.000 126.304 121.223 0.135 0.000 2.298 104 L HA 0.658 4.998 4.340 0.001 0.000 0.284 104 L C -1.268 175.624 176.870 0.038 0.000 1.013 104 L CA -0.286 54.598 54.840 0.075 0.000 0.824 104 L CB 0.695 42.796 42.059 0.070 0.000 1.221 104 L HN 0.521 nan 8.230 nan 0.000 0.418 105 L N 4.644 125.886 121.223 0.032 0.000 2.334 105 L HA 0.677 5.018 4.340 0.001 0.000 0.272 105 L C -0.290 176.728 176.870 0.246 0.000 1.020 105 L CA -0.818 54.061 54.840 0.064 0.000 0.812 105 L CB 1.629 43.701 42.059 0.022 0.000 1.264 105 L HN 0.579 nan 8.230 nan 0.000 0.439 106 K N 1.074 121.547 120.400 0.122 0.000 2.532 106 K HA 0.285 4.605 4.320 0.001 0.000 0.265 106 K C -1.392 174.876 176.600 -0.552 0.000 0.948 106 K CA -0.770 55.421 56.287 -0.160 0.000 0.842 106 K CB 2.139 34.584 32.500 -0.092 0.000 1.392 106 K HN 0.560 nan 8.250 nan 0.000 0.436 107 N N 4.160 122.287 118.700 -0.955 0.000 2.500 107 N HA 0.296 5.037 4.740 0.001 0.000 0.236 107 N C -1.264 173.983 175.510 -0.438 0.000 1.022 107 N CA -0.153 52.311 53.050 -0.976 0.000 0.935 107 N CB 0.251 37.968 38.487 -1.283 0.000 1.147 107 N HN 0.473 nan 8.380 nan 0.000 0.512 108 I N 2.221 122.627 120.570 -0.273 0.000 2.436 108 I HA 0.237 4.408 4.170 0.001 0.000 0.289 108 I C 0.483 176.541 176.117 -0.098 0.000 1.010 108 I CA -0.648 60.565 61.300 -0.146 0.000 1.098 108 I CB 1.223 39.171 38.000 -0.087 0.000 1.266 108 I HN 0.543 nan 8.210 nan 0.000 0.434 109 N N 3.354 122.008 118.700 -0.076 0.000 2.818 109 N HA -0.211 4.529 4.740 0.001 0.000 0.250 109 N C -0.537 174.947 175.510 -0.045 0.000 1.108 109 N CA 0.822 53.845 53.050 -0.044 0.000 0.745 109 N CB -0.689 37.786 38.487 -0.021 0.000 1.104 109 N HN 0.937 nan 8.380 nan 0.000 0.557 110 D N -1.060 119.293 120.400 -0.078 0.000 2.778 110 D HA -0.104 4.536 4.640 0.001 0.000 0.246 110 D C -0.731 175.545 176.300 -0.040 0.000 1.107 110 D CA 1.429 55.390 54.000 -0.064 0.000 0.732 110 D CB -0.999 39.788 40.800 -0.021 0.000 1.055 110 D HN 0.745 nan 8.370 nan 0.000 0.429 111 A N 0.725 123.486 122.820 -0.098 0.000 2.585 111 A HA 0.468 4.789 4.320 0.001 0.000 0.299 111 A C -1.252 176.283 177.584 -0.082 0.000 1.047 111 A CA -0.778 51.259 52.037 0.001 0.000 0.723 111 A CB 0.512 19.544 19.000 0.052 0.000 1.275 111 A HN 0.162 nan 8.150 nan 0.000 0.408 112 W N 1.771 123.118 121.300 0.078 0.000 2.311 112 W HA 0.495 5.156 4.660 0.001 0.000 0.310 112 W C 0.386 176.964 176.519 0.098 0.000 1.274 112 W CA 0.440 57.823 57.345 0.064 0.000 1.215 112 W CB 1.712 31.215 29.460 0.072 0.000 1.227 112 W HN 0.898 nan 8.180 nan 0.000 0.523 113 V N 1.296 121.318 119.914 0.179 0.000 3.007 113 V HA 0.547 4.668 4.120 0.001 0.000 0.311 113 V C -0.754 175.354 176.094 0.023 0.000 1.120 113 V CA -1.722 60.678 62.300 0.166 0.000 0.980 113 V CB 1.228 33.123 31.823 0.120 0.000 1.033 113 V HN 0.580 nan 8.190 nan 0.000 0.429 114 C N 3.613 122.938 119.300 0.042 0.000 2.394 114 C HA 0.637 5.097 4.460 0.001 0.000 0.362 114 C C 1.851 176.988 174.990 0.245 0.000 1.268 114 C CA 0.712 59.744 59.018 0.023 0.000 1.828 114 C CB 0.086 27.884 27.740 0.097 0.000 2.442 114 C HN 1.253 nan 8.230 nan 0.000 0.549 115 T N 2.004 116.661 114.554 0.171 0.000 3.034 115 T HA 0.196 4.547 4.350 0.001 0.000 0.248 115 T C 0.430 175.242 174.700 0.187 0.000 1.040 115 T CA 0.336 62.541 62.100 0.175 0.000 1.107 115 T CB -0.077 68.850 68.868 0.098 0.000 0.932 115 T HN 0.726 nan 8.240 nan 0.000 0.474 116 N N 1.868 120.679 118.700 0.186 0.000 2.296 116 N HA 0.452 5.193 4.740 0.001 0.000 0.294 116 N C -2.167 173.470 175.510 0.213 0.000 1.033 116 N CA -0.345 52.806 53.050 0.168 0.000 0.839 116 N CB 2.362 40.911 38.487 0.104 0.000 1.395 116 N HN 0.260 nan 8.380 nan 0.000 0.479 117 D N 2.628 123.161 120.400 0.222 0.000 2.855 117 D HA 0.403 5.044 4.640 0.001 0.000 0.241 117 D C -1.159 175.231 176.300 0.150 0.000 1.277 117 D CA -0.213 53.906 54.000 0.198 0.000 0.918 117 D CB 1.319 42.390 40.800 0.450 0.000 1.462 117 D HN 0.356 nan 8.370 nan 0.000 0.559 118 M N 3.393 123.011 119.600 0.030 0.000 2.326 118 M HA 0.442 4.923 4.480 0.001 0.000 0.306 118 M C -1.190 175.155 176.300 0.074 0.000 1.054 118 M CA -1.055 54.290 55.300 0.075 0.000 0.922 118 M CB 2.527 35.135 32.600 0.014 0.000 1.632 118 M HN 0.339 nan 8.290 nan 0.000 0.436 119 F N 3.222 123.147 119.950 -0.043 0.000 2.540 119 F HA 0.735 5.263 4.527 0.001 0.000 0.317 119 F C -1.185 174.484 175.800 -0.218 0.000 1.104 119 F CA -0.527 57.372 58.000 -0.168 0.000 0.913 119 F CB 1.308 40.077 39.000 -0.385 0.000 1.170 119 F HN 0.442 nan 8.300 nan 0.000 0.450 120 R N 6.057 125.857 120.500 -1.168 0.000 2.564 120 R HA 0.452 4.792 4.340 0.001 0.000 0.284 120 R C -1.477 174.295 176.300 -0.880 0.000 1.031 120 R CA -0.842 54.752 56.100 -0.843 0.000 0.904 120 R CB 2.290 32.364 30.300 -0.377 0.000 1.199 120 R HN 0.778 nan 8.270 nan 0.000 0.443 121 L N 1.664 122.539 121.223 -0.580 0.000 2.395 121 L HA 0.459 4.799 4.340 0.001 0.000 0.269 121 L C 0.636 177.463 176.870 -0.071 0.000 1.133 121 L CA -0.520 54.182 54.840 -0.229 0.000 0.812 121 L CB 1.302 43.328 42.059 -0.056 0.000 1.125 121 L HN 0.634 nan 8.230 nan 0.000 0.452 122 A N 4.296 127.128 122.820 0.021 0.000 2.327 122 A HA 0.534 4.855 4.320 0.001 0.000 0.283 122 A C -0.443 177.163 177.584 0.037 0.000 1.127 122 A CA -0.501 51.562 52.037 0.043 0.000 0.810 122 A CB 0.330 19.347 19.000 0.028 0.000 1.066 122 A HN 0.664 nan 8.150 nan 0.000 0.492 123 L N 4.500 125.738 121.223 0.025 0.000 2.287 123 L HA 0.199 4.539 4.340 0.001 0.000 0.280 123 L C 0.835 177.747 176.870 0.070 0.000 1.055 123 L CA -0.607 54.259 54.840 0.043 0.000 0.863 123 L CB -0.094 41.975 42.059 0.018 0.000 1.245 123 L HN 0.842 nan 8.230 nan 0.000 0.432 124 H N 0.000 119.073 119.070 0.005 0.000 2.539 124 H HA 0.000 4.557 4.556 0.001 0.000 0.296 124 H CA 0.000 56.049 56.048 0.002 0.000 1.023 124 H CB 0.000 29.764 29.762 0.004 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496