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 1nbu_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVAAH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.707 177.584 0.204 0.000 1.274 2 A CA 0.000 52.173 52.037 0.227 0.000 0.836 2 A CB 0.000 19.129 19.000 0.216 0.000 0.831 3 D N 2.323 122.823 120.400 0.166 0.000 2.533 3 D HA 0.339 4.978 4.640 -0.001 0.000 0.236 3 D C 0.758 177.066 176.300 0.014 0.000 1.137 3 D CA 1.080 55.131 54.000 0.084 0.000 0.867 3 D CB 0.414 41.266 40.800 0.087 0.000 1.170 3 D HN 0.736 nan 8.370 nan 0.000 0.474 4 R N 1.012 121.444 120.500 -0.114 0.000 2.734 4 R HA 0.653 4.992 4.340 -0.001 0.000 0.271 4 R C -1.126 175.036 176.300 -0.230 0.000 1.021 4 R CA -0.912 55.007 56.100 -0.303 0.000 0.893 4 R CB 0.937 30.825 30.300 -0.686 0.000 1.244 4 R HN 0.221 nan 8.270 nan 0.000 0.464 5 I N 0.959 121.370 120.570 -0.264 0.000 2.404 5 I HA 0.346 4.516 4.170 -0.001 0.000 0.293 5 I C -0.481 175.498 176.117 -0.230 0.000 0.992 5 I CA -0.708 60.487 61.300 -0.175 0.000 1.149 5 I CB 2.066 40.007 38.000 -0.098 0.000 1.315 5 I HN 0.528 nan 8.210 nan 0.000 0.446 6 E N 5.962 126.061 120.200 -0.169 0.000 2.218 6 E HA 0.430 4.780 4.350 -0.001 0.000 0.263 6 E C -1.400 175.130 176.600 -0.116 0.000 0.879 6 E CA -0.846 55.455 56.400 -0.166 0.000 0.762 6 E CB 2.957 32.562 29.700 -0.158 0.000 1.166 6 E HN 0.284 nan 8.360 nan 0.000 0.415 7 L N 3.298 124.467 121.223 -0.091 0.000 2.307 7 L HA 0.495 4.834 4.340 -0.001 0.000 0.284 7 L C -1.095 175.751 176.870 -0.039 0.000 1.023 7 L CA -0.328 54.476 54.840 -0.061 0.000 0.810 7 L CB 0.737 42.783 42.059 -0.021 0.000 1.231 7 L HN 0.379 nan 8.230 nan 0.000 0.423 8 R N 3.799 124.275 120.500 -0.040 0.000 2.621 8 R HA 0.603 4.943 4.340 -0.001 0.000 0.292 8 R C 0.329 176.616 176.300 -0.022 0.000 0.969 8 R CA -0.260 55.826 56.100 -0.023 0.000 0.887 8 R CB 1.625 31.903 30.300 -0.038 0.000 1.180 8 R HN 0.906 nan 8.270 nan 0.000 0.450 9 G N 1.449 110.240 108.800 -0.015 0.000 2.176 9 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.252 9 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.252 9 G C -0.102 174.800 174.900 0.005 0.000 1.024 9 G CA 0.201 45.283 45.100 -0.030 0.000 0.755 9 G HN 0.450 nan 8.290 nan 0.000 0.507 10 L N 2.016 123.259 121.223 0.033 0.000 2.562 10 L HA 0.517 4.857 4.340 -0.001 0.000 0.271 10 L C 0.470 177.383 176.870 0.071 0.000 1.167 10 L CA 0.770 55.639 54.840 0.049 0.000 0.917 10 L CB 0.380 42.474 42.059 0.059 0.000 1.187 10 L HN 0.142 nan 8.230 nan 0.000 0.482 11 T N 5.221 119.813 114.554 0.063 0.000 2.756 11 T HA 0.649 4.998 4.350 -0.001 0.000 0.290 11 T C -0.687 174.076 174.700 0.105 0.000 0.985 11 T CA -0.410 61.738 62.100 0.080 0.000 0.955 11 T CB 1.012 69.908 68.868 0.048 0.000 0.930 11 T HN 0.369 nan 8.240 nan 0.000 0.451 12 V N 3.508 123.515 119.914 0.155 0.000 2.733 12 V HA 0.287 4.407 4.120 -0.001 0.000 0.306 12 V C -0.270 175.976 176.094 0.254 0.000 1.084 12 V CA -1.094 61.311 62.300 0.176 0.000 0.905 12 V CB 1.893 33.804 31.823 0.147 0.000 1.010 12 V HN 0.872 nan 8.190 nan 0.000 0.424 13 H N 2.635 121.787 119.070 0.135 0.000 2.803 13 H HA 0.574 5.129 4.556 -0.001 0.000 0.330 13 H C 0.131 175.558 175.328 0.165 0.000 1.057 13 H CA 1.041 57.179 56.048 0.151 0.000 1.458 13 H CB 1.411 31.219 29.762 0.077 0.000 1.470 13 H HN 0.900 nan 8.280 nan 0.000 0.560 14 G N 3.251 111.962 108.800 -0.147 0.000 2.827 14 G HA2 0.365 4.324 3.960 -0.001 0.000 0.296 14 G HA3 0.365 4.324 3.960 -0.001 0.000 0.296 14 G C -0.620 174.105 174.900 -0.293 0.000 1.362 14 G CA -0.760 44.202 45.100 -0.230 0.000 0.809 14 G HN 0.543 nan 8.290 nan 0.000 0.522 15 R N -0.721 119.474 120.500 -0.509 0.000 2.642 15 R HA 0.292 4.632 4.340 -0.001 0.000 0.435 15 R C -0.430 175.669 176.300 -0.336 0.000 1.046 15 R CA -0.383 55.530 56.100 -0.312 0.000 1.103 15 R CB 0.077 30.240 30.300 -0.228 0.000 1.425 15 R HN 0.640 nan 8.270 nan 0.000 0.586 16 H N -0.585 118.448 119.070 -0.061 0.000 2.690 16 H HA 0.598 5.153 4.556 -0.001 0.000 0.365 16 H C 0.767 176.151 175.328 0.093 0.000 1.142 16 H CA 0.681 56.697 56.048 -0.054 0.000 1.417 16 H CB 1.110 30.718 29.762 -0.256 0.000 1.446 16 H HN 0.313 nan 8.280 nan 0.000 0.599 17 G N -0.388 108.500 108.800 0.146 0.000 2.308 17 G HA2 0.145 4.105 3.960 -0.001 0.000 0.288 17 G HA3 0.145 4.105 3.960 -0.001 0.000 0.288 17 G C 0.484 175.402 174.900 0.029 0.000 1.722 17 G CA -0.282 44.864 45.100 0.076 0.000 0.924 17 G HN 0.751 nan 8.290 nan 0.000 0.732 18 V N -0.937 118.992 119.914 0.024 0.000 2.626 18 V HA 0.453 4.572 4.120 -0.001 0.000 0.252 18 V C 1.368 177.468 176.094 0.010 0.000 1.067 18 V CA 2.211 64.523 62.300 0.020 0.000 1.081 18 V CB -0.635 31.204 31.823 0.026 0.000 0.686 18 V HN 2.096 nan 8.190 nan 0.000 0.468 19 A N -0.764 122.045 122.820 -0.018 0.000 2.325 19 A HA 0.867 5.186 4.320 -0.001 0.000 0.333 19 A C 1.434 178.987 177.584 -0.052 0.000 1.155 19 A CA 0.020 52.059 52.037 0.003 0.000 0.814 19 A CB 1.464 20.529 19.000 0.108 0.000 1.206 19 A HN 0.801 nan 8.150 nan 0.000 0.482 20 A N 1.078 123.908 122.820 0.017 0.000 1.903 20 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 20 A C 1.898 179.491 177.584 0.014 0.000 1.191 20 A CA 2.254 54.303 52.037 0.019 0.000 0.638 20 A CB -1.329 17.700 19.000 0.048 0.000 0.823 20 A HN 1.211 nan 8.150 nan 0.000 0.451 21 H N -0.956 118.127 119.070 0.021 0.000 2.457 21 H HA -0.083 4.473 4.556 -0.001 0.000 0.297 21 H C 1.580 176.924 175.328 0.027 0.000 1.092 21 H CA 1.615 57.676 56.048 0.022 0.000 1.309 21 H CB -0.328 29.447 29.762 0.021 0.000 1.382 21 H HN 0.643 nan 8.280 nan 0.000 0.535 22 E N 0.638 120.517 120.200 -0.535 0.000 2.358 22 E HA -0.018 4.332 4.350 -0.001 0.000 0.195 22 E C 1.710 178.231 176.600 -0.132 0.000 1.010 22 E CA 0.066 56.245 56.400 -0.368 0.000 0.856 22 E CB 0.253 29.738 29.700 -0.359 0.000 0.795 22 E HN 0.593 nan 8.360 nan 0.000 0.504 23 R N -0.549 119.899 120.500 -0.087 0.000 2.334 23 R HA 0.093 4.433 4.340 -0.001 0.000 0.216 23 R C 1.880 178.170 176.300 -0.017 0.000 0.905 23 R CA -0.083 55.986 56.100 -0.051 0.000 1.064 23 R CB 0.472 30.745 30.300 -0.045 0.000 1.046 23 R HN -0.023 nan 8.270 nan 0.000 0.508 24 V N 0.829 120.745 119.914 0.002 0.000 2.270 24 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 24 V C 2.069 178.189 176.094 0.044 0.000 1.043 24 V CA 2.431 64.749 62.300 0.030 0.000 1.014 24 V CB -0.208 31.646 31.823 0.051 0.000 0.645 24 V HN 0.440 nan 8.190 nan 0.000 0.447 25 A N -2.125 120.729 122.820 0.056 0.000 2.192 25 A HA 0.580 4.899 4.320 -0.001 0.000 0.208 25 A C 1.322 178.995 177.584 0.148 0.000 1.220 25 A CA 1.044 53.140 52.037 0.098 0.000 0.900 25 A CB 0.142 19.197 19.000 0.092 0.000 0.937 25 A HN 1.150 nan 8.150 nan 0.000 0.487 26 G N -0.233 108.594 108.800 0.044 0.000 2.693 26 G HA2 0.059 4.018 3.960 -0.001 0.000 0.226 26 G HA3 0.059 4.018 3.960 -0.001 0.000 0.226 26 G C -0.353 174.506 174.900 -0.069 0.000 1.354 26 G CA 0.289 45.346 45.100 -0.073 0.000 0.873 26 G HN 1.590 nan 8.290 nan 0.000 0.562 27 Q N -2.136 117.516 119.800 -0.246 0.000 2.841 27 Q HA 0.613 4.953 4.340 -0.001 0.000 0.309 27 Q C -0.349 175.537 176.000 -0.190 0.000 0.868 27 Q CA -0.841 54.876 55.803 -0.142 0.000 0.760 27 Q CB 1.019 29.648 28.738 -0.182 0.000 1.454 27 Q HN 0.988 nan 8.270 nan 0.000 0.449 28 R N 0.785 121.198 120.500 -0.145 0.000 2.347 28 R HA 0.437 4.777 4.340 -0.001 0.000 0.304 28 R C -1.491 174.623 176.300 -0.309 0.000 1.072 28 R CA 0.001 56.053 56.100 -0.081 0.000 0.980 28 R CB 0.328 30.610 30.300 -0.030 0.000 0.986 28 R HN 0.442 nan 8.270 nan 0.000 0.448 29 F N 3.284 123.265 119.950 0.052 0.000 2.492 29 F HA 0.456 4.982 4.527 -0.001 0.000 0.327 29 F C -0.246 175.605 175.800 0.085 0.000 1.079 29 F CA -0.754 57.293 58.000 0.079 0.000 0.967 29 F CB 2.127 41.184 39.000 0.093 0.000 1.169 29 F HN 0.103 nan 8.300 nan 0.000 0.472 30 V N 4.584 124.659 119.914 0.268 0.000 2.588 30 V HA 0.467 4.587 4.120 -0.001 0.000 0.304 30 V C -0.432 175.844 176.094 0.303 0.000 1.042 30 V CA -0.738 61.680 62.300 0.196 0.000 0.877 30 V CB 1.953 33.806 31.823 0.050 0.000 0.996 30 V HN 0.485 nan 8.190 nan 0.000 0.425 31 I N 3.407 124.106 120.570 0.216 0.000 2.474 31 I HA 0.544 4.714 4.170 -0.001 0.000 0.294 31 I C -1.038 175.178 176.117 0.164 0.000 1.005 31 I CA -0.412 61.008 61.300 0.200 0.000 1.113 31 I CB 2.295 40.368 38.000 0.121 0.000 1.289 31 I HN 0.560 nan 8.210 nan 0.000 0.436 32 D N 5.374 125.878 120.400 0.174 0.000 2.350 32 D HA 0.605 5.245 4.640 -0.001 0.000 0.245 32 D C -0.679 175.651 176.300 0.051 0.000 1.036 32 D CA -0.252 53.812 54.000 0.108 0.000 0.848 32 D CB 3.129 44.020 40.800 0.152 0.000 1.307 32 D HN 0.059 nan 8.370 nan 0.000 0.469 33 V N 1.095 121.011 119.914 0.004 0.000 2.686 33 V HA 0.507 4.626 4.120 -0.001 0.000 0.306 33 V C -0.225 175.806 176.094 -0.106 0.000 1.065 33 V CA -0.621 61.661 62.300 -0.030 0.000 0.894 33 V CB 2.262 34.066 31.823 -0.030 0.000 1.004 33 V HN 0.525 nan 8.190 nan 0.000 0.424 34 T N 3.572 118.032 114.554 -0.157 0.000 2.812 34 T HA 0.625 4.974 4.350 -0.001 0.000 0.282 34 T C -0.600 173.834 174.700 -0.443 0.000 0.990 34 T CA -0.458 61.410 62.100 -0.386 0.000 0.960 34 T CB 1.710 70.225 68.868 -0.589 0.000 0.948 34 T HN 0.398 nan 8.240 nan 0.000 0.438 35 V N 3.580 123.201 119.914 -0.489 0.000 2.378 35 V HA 0.396 4.515 4.120 -0.001 0.000 0.288 35 V C -0.529 175.358 176.094 -0.345 0.000 1.016 35 V CA -1.093 61.009 62.300 -0.331 0.000 0.840 35 V CB 1.263 32.853 31.823 -0.387 0.000 0.994 35 V HN 0.810 nan 8.190 nan 0.000 0.431 36 W N 6.186 127.441 121.300 -0.077 0.000 2.331 36 W HA 0.730 5.390 4.660 -0.001 0.000 0.306 36 W C -0.264 176.155 176.519 -0.167 0.000 1.162 36 W CA -0.360 56.964 57.345 -0.036 0.000 1.232 36 W CB 1.589 31.085 29.460 0.060 0.000 1.235 36 W HN 0.489 nan 8.180 nan 0.000 0.479 37 I N 2.740 123.280 120.570 -0.050 0.000 2.785 37 I HA 0.088 4.258 4.170 -0.001 0.000 0.293 37 I C -0.806 175.246 176.117 -0.109 0.000 1.446 37 I CA -0.575 60.530 61.300 -0.325 0.000 1.028 37 I CB 2.025 39.919 38.000 -0.177 0.000 1.349 37 I HN 0.062 nan 8.210 nan 0.000 0.438 38 D N 6.510 126.864 120.400 -0.077 0.000 2.371 38 D HA 0.222 4.862 4.640 -0.001 0.000 0.256 38 D C 0.398 176.724 176.300 0.042 0.000 1.193 38 D CA 0.407 54.464 54.000 0.095 0.000 0.881 38 D CB 1.105 42.008 40.800 0.171 0.000 1.143 38 D HN 0.523 nan 8.370 nan 0.000 0.473 39 L N 3.071 124.323 121.223 0.048 0.000 2.693 39 L HA 0.197 4.537 4.340 -0.001 0.000 0.235 39 L C 2.098 178.989 176.870 0.035 0.000 1.127 39 L CA -0.126 54.734 54.840 0.034 0.000 0.914 39 L CB 0.219 42.295 42.059 0.028 0.000 1.193 39 L HN 0.399 nan 8.230 nan 0.000 0.502 40 A N 0.211 123.056 122.820 0.042 0.000 1.969 40 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 40 A C 2.149 179.750 177.584 0.029 0.000 1.169 40 A CA 1.388 53.446 52.037 0.035 0.000 0.635 40 A CB -0.136 18.888 19.000 0.039 0.000 0.810 40 A HN 0.275 nan 8.150 nan 0.000 0.445 41 E N 0.449 120.667 120.200 0.029 0.000 2.077 41 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 41 E C 2.056 178.666 176.600 0.017 0.000 0.989 41 E CA 1.489 57.902 56.400 0.022 0.000 0.800 41 E CB -0.486 29.227 29.700 0.022 0.000 0.746 41 E HN 0.477 nan 8.360 nan 0.000 0.452 42 A N 0.374 123.205 122.820 0.018 0.000 1.969 42 A HA 0.023 4.343 4.320 -0.001 0.000 0.218 42 A C 2.348 179.941 177.584 0.015 0.000 1.169 42 A CA 1.780 53.825 52.037 0.014 0.000 0.635 42 A CB -0.680 18.329 19.000 0.016 0.000 0.810 42 A HN 0.315 nan 8.150 nan 0.000 0.445 43 A N 0.101 122.932 122.820 0.018 0.000 1.969 43 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 43 A C 1.854 179.447 177.584 0.014 0.000 1.169 43 A CA 1.491 53.538 52.037 0.017 0.000 0.635 43 A CB -0.702 18.310 19.000 0.020 0.000 0.810 43 A HN 0.712 nan 8.150 nan 0.000 0.445 44 N N -0.108 118.600 118.700 0.014 0.000 2.216 44 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 44 N C 1.861 177.377 175.510 0.009 0.000 1.017 44 N CA 1.372 54.429 53.050 0.012 0.000 0.861 44 N CB -0.021 38.474 38.487 0.013 0.000 0.986 44 N HN 0.630 nan 8.380 nan 0.000 0.428 45 S N -0.492 115.212 115.700 0.007 0.000 2.492 45 S HA 0.031 4.501 4.470 -0.001 0.000 0.218 45 S C 0.599 175.200 174.600 0.002 0.000 1.016 45 S CA 0.255 58.458 58.200 0.004 0.000 0.916 45 S CB 0.441 63.642 63.200 0.002 0.000 0.791 45 S HN 0.183 nan 8.310 nan 0.000 0.513 46 D N 1.227 121.629 120.400 0.004 0.000 2.911 46 D HA -0.161 4.479 4.640 -0.001 0.000 0.227 46 D C -0.974 175.324 176.300 -0.004 0.000 1.164 46 D CA 1.043 55.045 54.000 0.003 0.000 0.782 46 D CB -1.429 39.374 40.800 0.004 0.000 1.094 46 D HN 0.534 nan 8.370 nan 0.000 0.425 47 D N 0.264 120.660 120.400 -0.007 0.000 2.329 47 D HA 0.139 4.779 4.640 -0.001 0.000 0.232 47 D C 1.512 177.799 176.300 -0.022 0.000 1.088 47 D CA -0.548 53.443 54.000 -0.015 0.000 0.835 47 D CB 0.881 41.673 40.800 -0.013 0.000 1.078 47 D HN 0.289 nan 8.370 nan 0.000 0.495 48 L N 4.170 125.372 121.223 -0.034 0.000 2.089 48 L HA -0.251 4.088 4.340 -0.001 0.000 0.213 48 L C 1.938 178.777 176.870 -0.053 0.000 1.079 48 L CA 1.907 56.716 54.840 -0.052 0.000 0.758 48 L CB -0.035 41.978 42.059 -0.076 0.000 0.891 48 L HN 0.505 nan 8.230 nan 0.000 0.433 49 A N -0.916 121.876 122.820 -0.047 0.000 2.070 49 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 49 A C 1.613 179.174 177.584 -0.038 0.000 1.159 49 A CA 1.780 53.787 52.037 -0.050 0.000 0.656 49 A CB -0.462 18.514 19.000 -0.040 0.000 0.800 49 A HN 0.542 nan 8.150 nan 0.000 0.453 50 D N -1.177 119.209 120.400 -0.023 0.000 2.340 50 D HA 0.102 4.742 4.640 -0.001 0.000 0.220 50 D C 0.684 176.984 176.300 -0.000 0.000 1.039 50 D CA 0.706 54.700 54.000 -0.010 0.000 0.866 50 D CB 0.329 41.128 40.800 -0.002 0.000 0.913 50 D HN 0.375 nan 8.370 nan 0.000 0.523 51 T N -1.492 113.059 114.554 -0.005 0.000 2.742 51 T HA 0.286 4.636 4.350 -0.001 0.000 0.282 51 T C -1.583 173.135 174.700 0.031 0.000 1.025 51 T CA -0.639 61.476 62.100 0.026 0.000 1.020 51 T CB 0.953 69.842 68.868 0.034 0.000 1.317 51 T HN -0.185 nan 8.240 nan 0.000 0.538 52 Y N 2.278 122.559 120.300 -0.031 0.000 2.404 52 Y HA 0.355 4.905 4.550 -0.001 0.000 0.344 52 Y C 0.183 176.069 175.900 -0.023 0.000 0.970 52 Y CA -0.996 57.087 58.100 -0.028 0.000 1.180 52 Y CB 0.524 38.968 38.460 -0.027 0.000 1.138 52 Y HN 0.545 nan 8.280 nan 0.000 0.510 53 D N 4.963 125.306 120.400 -0.095 0.000 2.389 53 D HA -0.123 4.517 4.640 -0.001 0.000 0.263 53 D C 0.696 177.037 176.300 0.068 0.000 1.255 53 D CA 0.216 54.156 54.000 -0.099 0.000 0.914 53 D CB 0.307 40.995 40.800 -0.187 0.000 1.116 53 D HN 0.627 nan 8.370 nan 0.000 0.502 54 Y N 2.738 123.109 120.300 0.119 0.000 2.333 54 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 54 Y C 1.749 177.706 175.900 0.095 0.000 1.144 54 Y CA 0.398 58.569 58.100 0.119 0.000 1.228 54 Y CB -1.020 37.475 38.460 0.059 0.000 0.985 54 Y HN 0.196 nan 8.280 nan 0.000 0.542 55 V N 1.358 121.288 119.914 0.026 0.000 2.295 55 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 55 V C 2.613 178.762 176.094 0.092 0.000 1.049 55 V CA 2.274 64.620 62.300 0.078 0.000 1.024 55 V CB -0.611 31.166 31.823 -0.077 0.000 0.648 55 V HN 0.375 nan 8.190 nan 0.000 0.447 56 R N -0.726 119.808 120.500 0.057 0.000 2.148 56 R HA 0.029 4.369 4.340 -0.001 0.000 0.223 56 R C 2.307 178.716 176.300 0.181 0.000 1.088 56 R CA 0.785 56.931 56.100 0.076 0.000 0.985 56 R CB -0.310 29.997 30.300 0.012 0.000 0.880 56 R HN 0.432 nan 8.270 nan 0.000 0.451 57 L N 0.491 121.884 121.223 0.284 0.000 1.989 57 L HA -0.212 4.128 4.340 -0.001 0.000 0.211 57 L C 2.366 179.350 176.870 0.190 0.000 1.071 57 L CA 1.751 56.795 54.840 0.339 0.000 0.749 57 L CB -0.485 41.775 42.059 0.335 0.000 0.890 57 L HN 0.200 nan 8.230 nan 0.000 0.431 58 A N -0.416 122.503 122.820 0.166 0.000 1.902 58 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 58 A C 2.451 180.081 177.584 0.077 0.000 1.181 58 A CA 2.020 54.125 52.037 0.113 0.000 0.623 58 A CB -0.727 18.346 19.000 0.122 0.000 0.818 58 A HN 0.663 nan 8.150 nan 0.000 0.443 59 S N -0.209 115.535 115.700 0.073 0.000 2.355 59 S HA -0.203 4.266 4.470 -0.001 0.000 0.222 59 S C 2.038 176.640 174.600 0.002 0.000 1.031 59 S CA 1.440 59.662 58.200 0.037 0.000 0.993 59 S CB -0.415 62.804 63.200 0.031 0.000 0.859 59 S HN 0.490 nan 8.310 nan 0.000 0.453 60 R N 2.060 122.548 120.500 -0.020 0.000 2.075 60 R HA 0.179 4.519 4.340 -0.001 0.000 0.232 60 R C 2.467 178.702 176.300 -0.108 0.000 1.126 60 R CA 1.505 57.520 56.100 -0.143 0.000 0.963 60 R CB -1.211 28.861 30.300 -0.379 0.000 0.858 60 R HN 0.510 nan 8.270 nan 0.000 0.435 61 A N 0.229 123.033 122.820 -0.027 0.000 1.908 61 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 61 A C 2.363 179.948 177.584 0.001 0.000 1.181 61 A CA 1.859 53.894 52.037 -0.003 0.000 0.627 61 A CB -1.102 17.921 19.000 0.037 0.000 0.818 61 A HN 0.490 nan 8.150 nan 0.000 0.445 62 A N -0.249 122.581 122.820 0.017 0.000 1.902 62 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 62 A C 1.890 179.484 177.584 0.015 0.000 1.181 62 A CA 1.749 53.804 52.037 0.030 0.000 0.623 62 A CB -0.559 18.465 19.000 0.040 0.000 0.818 62 A HN 0.627 nan 8.150 nan 0.000 0.443 63 E N -0.233 119.963 120.200 -0.007 0.000 2.085 63 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 63 E C 1.828 178.418 176.600 -0.017 0.000 0.994 63 E CA 1.378 57.769 56.400 -0.014 0.000 0.801 63 E CB -0.305 29.374 29.700 -0.035 0.000 0.743 63 E HN 0.718 nan 8.360 nan 0.000 0.453 64 I N 0.359 120.907 120.570 -0.036 0.000 2.202 64 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 64 I C 2.220 178.332 176.117 -0.008 0.000 1.091 64 I CA 0.746 62.024 61.300 -0.036 0.000 1.368 64 I CB -0.173 37.789 38.000 -0.064 0.000 1.058 64 I HN 0.001 nan 8.210 nan 0.000 0.410 65 V N 0.994 120.906 119.914 -0.004 0.000 2.490 65 V HA -0.222 3.898 4.120 -0.001 0.000 0.250 65 V C 2.303 178.442 176.094 0.076 0.000 1.061 65 V CA 1.869 64.191 62.300 0.037 0.000 1.064 65 V CB -0.885 30.951 31.823 0.023 0.000 0.670 65 V HN 0.514 nan 8.190 nan 0.000 0.461 66 A N -0.255 122.584 122.820 0.032 0.000 2.278 66 A HA 0.481 4.800 4.320 -0.001 0.000 0.212 66 A C 1.374 178.952 177.584 -0.011 0.000 1.213 66 A CA 0.695 52.738 52.037 0.009 0.000 0.840 66 A CB -0.519 18.503 19.000 0.037 0.000 0.866 66 A HN 0.494 nan 8.150 nan 0.000 0.489 67 G N -0.039 108.764 108.800 0.006 0.000 2.630 67 G HA2 0.469 4.429 3.960 -0.001 0.000 0.223 67 G HA3 0.469 4.429 3.960 -0.001 0.000 0.223 67 G C -2.667 172.230 174.900 -0.005 0.000 1.434 67 G CA -1.406 43.696 45.100 0.003 0.000 1.057 67 G HN 0.155 nan 8.290 nan 0.000 0.570 68 P HA 0.193 nan 4.420 nan 0.000 0.262 68 P C -2.319 175.003 177.300 0.035 0.000 1.182 68 P CA -0.445 62.657 63.100 0.004 0.000 0.761 68 P CB 0.378 32.084 31.700 0.010 0.000 0.795 69 P HA 0.129 nan 4.420 nan 0.000 0.268 69 P C -0.304 177.072 177.300 0.127 0.000 1.205 69 P CA 0.240 63.321 63.100 -0.030 0.000 0.771 69 P CB 0.610 32.247 31.700 -0.105 0.000 0.858 70 R N 2.381 123.064 120.500 0.305 0.000 2.832 70 R HA 0.339 4.679 4.340 -0.001 0.000 0.271 70 R C 1.138 177.496 176.300 0.095 0.000 0.996 70 R CA -0.852 55.318 56.100 0.117 0.000 0.977 70 R CB 1.028 31.322 30.300 -0.010 0.000 1.168 70 R HN 0.383 nan 8.270 nan 0.000 0.482 71 K N 0.817 121.243 120.400 0.042 0.000 2.062 71 K HA 0.109 4.428 4.320 -0.001 0.000 0.205 71 K C 0.623 177.245 176.600 0.038 0.000 1.051 71 K CA 1.090 57.399 56.287 0.038 0.000 0.941 71 K CB 0.089 32.602 32.500 0.021 0.000 0.719 71 K HN 0.345 nan 8.250 nan 0.000 0.440 72 L N 1.494 122.720 121.223 0.006 0.000 2.334 72 L HA 0.317 4.656 4.340 -0.001 0.000 0.276 72 L C 1.541 178.378 176.870 -0.055 0.000 1.014 72 L CA -0.488 54.348 54.840 -0.006 0.000 0.815 72 L CB 1.513 43.563 42.059 -0.014 0.000 1.268 72 L HN 0.030 nan 8.230 nan 0.000 0.428 73 I N -2.113 118.445 120.570 -0.021 0.000 2.830 73 I HA -0.106 4.064 4.170 -0.001 0.000 0.263 73 I C 1.545 177.612 176.117 -0.082 0.000 1.230 73 I CA 0.815 62.074 61.300 -0.068 0.000 1.480 73 I CB -0.187 37.844 38.000 0.052 0.000 1.095 73 I HN 0.669 nan 8.210 nan 0.000 0.455 74 E N 1.823 121.993 120.200 -0.051 0.000 2.097 74 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 74 E C 2.170 178.732 176.600 -0.064 0.000 1.000 74 E CA 2.428 58.800 56.400 -0.048 0.000 0.804 74 E CB -0.403 29.279 29.700 -0.031 0.000 0.740 74 E HN 0.539 nan 8.360 nan 0.000 0.454 75 T N -0.208 114.298 114.554 -0.080 0.000 2.857 75 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 75 T C 1.999 176.627 174.700 -0.119 0.000 1.048 75 T CA 0.955 63.005 62.100 -0.083 0.000 1.139 75 T CB -0.207 68.616 68.868 -0.076 0.000 0.874 75 T HN -0.033 nan 8.240 nan 0.000 0.455 76 V N 1.722 121.514 119.914 -0.204 0.000 2.295 76 V HA -0.112 4.007 4.120 -0.001 0.000 0.246 76 V C 2.916 178.921 176.094 -0.148 0.000 1.049 76 V CA 2.084 64.224 62.300 -0.268 0.000 1.024 76 V CB -1.396 30.133 31.823 -0.489 0.000 0.648 76 V HN 0.586 nan 8.190 nan 0.000 0.447 77 G N -0.589 108.142 108.800 -0.114 0.000 2.422 77 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 77 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 77 G C 1.750 176.630 174.900 -0.033 0.000 1.146 77 G CA 1.041 46.105 45.100 -0.060 0.000 0.769 77 G HN 0.615 nan 8.290 nan 0.000 0.547 78 A N 0.709 123.507 122.820 -0.037 0.000 1.902 78 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 78 A C 2.141 179.723 177.584 -0.003 0.000 1.181 78 A CA 1.986 54.014 52.037 -0.016 0.000 0.623 78 A CB -0.450 18.539 19.000 -0.019 0.000 0.818 78 A HN 0.480 nan 8.150 nan 0.000 0.443 79 E N -0.160 120.028 120.200 -0.020 0.000 2.077 79 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 79 E C 1.829 178.450 176.600 0.034 0.000 0.989 79 E CA 1.320 57.720 56.400 -0.000 0.000 0.800 79 E CB -0.223 29.460 29.700 -0.028 0.000 0.746 79 E HN 0.681 nan 8.360 nan 0.000 0.452 80 I N 0.882 121.463 120.570 0.017 0.000 2.202 80 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 80 I C 2.617 178.796 176.117 0.103 0.000 1.091 80 I CA 0.959 62.295 61.300 0.060 0.000 1.368 80 I CB -0.370 37.646 38.000 0.027 0.000 1.058 80 I HN 0.163 nan 8.210 nan 0.000 0.410 81 A N 0.597 123.451 122.820 0.057 0.000 1.908 81 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 81 A C 1.933 179.551 177.584 0.058 0.000 1.181 81 A CA 2.221 54.289 52.037 0.052 0.000 0.627 81 A CB -0.634 18.387 19.000 0.035 0.000 0.818 81 A HN 0.352 nan 8.150 nan 0.000 0.445 82 D N -1.652 118.785 120.400 0.061 0.000 2.178 82 D HA -0.116 4.523 4.640 -0.001 0.000 0.202 82 D C 1.681 178.031 176.300 0.082 0.000 0.974 82 D CA 1.628 55.663 54.000 0.058 0.000 0.841 82 D CB -0.442 40.388 40.800 0.049 0.000 0.953 82 D HN 0.805 nan 8.370 nan 0.000 0.478 83 H N 0.387 119.477 119.070 0.034 0.000 2.357 83 H HA -0.041 4.514 4.556 -0.001 0.000 0.301 83 H C 1.864 177.247 175.328 0.092 0.000 1.082 83 H CA 1.484 57.564 56.048 0.055 0.000 1.342 83 H CB -0.240 29.554 29.762 0.053 0.000 1.389 83 H HN -0.104 nan 8.280 nan 0.000 0.511 84 V N 0.741 120.635 119.914 -0.035 0.000 2.332 84 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 84 V C 2.341 178.406 176.094 -0.048 0.000 1.055 84 V CA 1.916 64.168 62.300 -0.080 0.000 1.038 84 V CB -0.510 31.270 31.823 -0.071 0.000 0.651 84 V HN 0.522 nan 8.190 nan 0.000 0.450 85 M N -0.521 119.068 119.600 -0.018 0.000 2.557 85 M HA -0.073 4.407 4.480 -0.001 0.000 0.259 85 M C 1.681 177.979 176.300 -0.002 0.000 1.086 85 M CA 0.891 56.195 55.300 0.005 0.000 1.096 85 M CB -1.262 31.349 32.600 0.019 0.000 1.424 85 M HN 0.342 nan 8.290 nan 0.000 0.488 86 D N 0.973 121.350 120.400 -0.037 0.000 2.221 86 D HA -0.123 4.516 4.640 -0.001 0.000 0.204 86 D C 0.608 176.895 176.300 -0.021 0.000 0.982 86 D CA 0.996 54.974 54.000 -0.036 0.000 0.857 86 D CB -0.163 40.593 40.800 -0.073 0.000 0.934 86 D HN 0.297 nan 8.370 nan 0.000 0.475 87 D N 0.867 121.268 120.400 0.002 0.000 2.338 87 D HA -0.017 4.623 4.640 -0.001 0.000 0.255 87 D C 0.946 177.270 176.300 0.041 0.000 1.237 87 D CA -0.089 53.933 54.000 0.036 0.000 0.883 87 D CB 0.765 41.651 40.800 0.143 0.000 1.087 87 D HN -0.068 nan 8.370 nan 0.000 0.485 88 Q N 3.284 123.099 119.800 0.025 0.000 2.364 88 Q HA -0.065 4.275 4.340 -0.001 0.000 0.207 88 Q C 1.554 177.580 176.000 0.043 0.000 0.970 88 Q CA 0.628 56.451 55.803 0.032 0.000 0.888 88 Q CB 0.080 28.834 28.738 0.026 0.000 0.951 88 Q HN 0.559 nan 8.270 nan 0.000 0.469 89 R N -0.036 120.486 120.500 0.035 0.000 2.189 89 R HA 0.022 4.361 4.340 -0.001 0.000 0.223 89 R C 0.553 176.829 176.300 -0.040 0.000 1.092 89 R CA 0.156 56.267 56.100 0.018 0.000 0.989 89 R CB 0.054 30.362 30.300 0.012 0.000 0.876 89 R HN -0.041 nan 8.270 nan 0.000 0.457 90 V N 1.748 121.658 119.914 -0.007 0.000 2.479 90 V HA -0.048 4.072 4.120 -0.001 0.000 0.281 90 V C 1.009 177.121 176.094 0.030 0.000 1.031 90 V CA 0.247 62.521 62.300 -0.045 0.000 1.038 90 V CB 0.964 32.787 31.823 0.000 0.000 0.981 90 V HN 0.336 nan 8.190 nan 0.000 0.478 91 H N 3.245 122.376 119.070 0.101 0.000 2.372 91 H HA 0.422 4.978 4.556 -0.001 0.000 0.301 91 H C 0.794 176.157 175.328 0.058 0.000 1.065 91 H CA 0.719 56.812 56.048 0.074 0.000 1.364 91 H CB 0.365 30.175 29.762 0.080 0.000 1.406 91 H HN 0.732 nan 8.280 nan 0.000 0.521 92 A N 0.294 123.257 122.820 0.238 0.000 2.608 92 A HA 0.550 4.870 4.320 -0.001 0.000 0.292 92 A C -1.745 176.050 177.584 0.351 0.000 1.066 92 A CA -0.492 51.649 52.037 0.175 0.000 0.676 92 A CB 1.503 20.485 19.000 -0.030 0.000 1.277 92 A HN 0.063 nan 8.150 nan 0.000 0.413 93 V N 0.054 120.128 119.914 0.268 0.000 3.007 93 V HA 0.800 4.920 4.120 -0.001 0.000 0.311 93 V C -1.180 175.095 176.094 0.302 0.000 1.120 93 V CA -0.378 62.092 62.300 0.284 0.000 0.980 93 V CB 2.074 33.950 31.823 0.088 0.000 1.033 93 V HN 0.963 nan 8.190 nan 0.000 0.429 94 E N 2.910 123.296 120.200 0.310 0.000 2.246 94 E HA 0.571 4.921 4.350 -0.001 0.000 0.266 94 E C -1.781 174.879 176.600 0.099 0.000 0.880 94 E CA -0.512 56.019 56.400 0.217 0.000 0.762 94 E CB 2.395 32.292 29.700 0.329 0.000 1.180 94 E HN 0.521 nan 8.360 nan 0.000 0.416 95 V N 2.357 122.307 119.914 0.059 0.000 2.378 95 V HA 0.513 4.633 4.120 -0.001 0.000 0.288 95 V C -0.173 175.923 176.094 0.003 0.000 1.016 95 V CA -0.705 61.612 62.300 0.028 0.000 0.840 95 V CB 1.308 33.143 31.823 0.020 0.000 0.994 95 V HN 0.730 nan 8.190 nan 0.000 0.431 96 A N 5.093 127.909 122.820 -0.006 0.000 2.260 96 A HA 0.744 5.064 4.320 -0.001 0.000 0.308 96 A C -0.440 177.067 177.584 -0.129 0.000 1.254 96 A CA -0.415 51.558 52.037 -0.107 0.000 0.874 96 A CB 0.883 19.805 19.000 -0.130 0.000 1.153 96 A HN 0.676 nan 8.150 nan 0.000 0.527 97 V N 5.665 125.489 119.914 -0.150 0.000 2.311 97 V HA 0.243 4.362 4.120 -0.001 0.000 0.275 97 V C -0.164 175.885 176.094 -0.076 0.000 1.022 97 V CA -0.537 61.740 62.300 -0.038 0.000 0.830 97 V CB 0.394 32.217 31.823 -0.001 0.000 1.012 97 V HN 0.873 nan 8.190 nan 0.000 0.452 98 H N 4.260 123.409 119.070 0.131 0.000 2.487 98 H HA 0.404 4.960 4.556 -0.000 0.000 0.333 98 H C -0.194 175.195 175.328 0.101 0.000 1.114 98 H CA -0.495 55.618 56.048 0.109 0.000 1.310 98 H CB 2.031 31.837 29.762 0.073 0.000 1.462 98 H HN 0.470 nan 8.280 nan 0.000 0.516 99 K N 3.992 124.488 120.400 0.160 0.000 2.877 99 K HA 0.181 4.500 4.320 -0.001 0.000 0.176 99 K C -2.025 174.597 176.600 0.037 0.000 1.075 99 K CA -1.723 54.542 56.287 -0.037 0.000 0.939 99 K CB 0.761 33.263 32.500 0.004 0.000 1.237 99 K HN 0.373 nan 8.250 nan 0.000 0.607 100 P HA -0.135 nan 4.420 nan 0.000 0.230 100 P C 0.047 177.292 177.300 -0.092 0.000 1.158 100 P CA 0.906 64.001 63.100 -0.009 0.000 0.769 100 P CB 0.321 31.979 31.700 -0.070 0.000 0.807 101 Q N -0.543 119.210 119.800 -0.078 0.000 2.188 101 Q HA 0.370 4.710 4.340 -0.001 0.000 0.212 101 Q C 0.423 176.442 176.000 0.031 0.000 0.846 101 Q CA -0.553 55.211 55.803 -0.065 0.000 0.989 101 Q CB 0.404 29.084 28.738 -0.096 0.000 1.114 101 Q HN 0.083 nan 8.270 nan 0.000 0.488 102 A N 3.739 126.647 122.820 0.147 0.000 2.580 102 A HA 0.044 4.363 4.320 -0.001 0.000 0.244 102 A C -1.888 175.814 177.584 0.197 0.000 1.045 102 A CA -0.643 51.495 52.037 0.169 0.000 0.761 102 A CB -0.297 18.819 19.000 0.194 0.000 0.962 102 A HN 0.102 nan 8.150 nan 0.000 0.512 103 P HA 0.255 nan 4.420 nan 0.000 0.263 103 P C -0.777 176.597 177.300 0.123 0.000 1.601 103 P CA 0.646 63.827 63.100 0.135 0.000 1.161 103 P CB -0.039 31.759 31.700 0.163 0.000 1.730 104 I N 5.832 126.491 120.570 0.148 0.000 2.498 104 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 104 I C -1.311 174.878 176.117 0.121 0.000 1.032 104 I CA -2.819 58.541 61.300 0.100 0.000 1.073 104 I CB 3.464 41.478 38.000 0.023 0.000 1.251 104 I HN 0.021 nan 8.210 nan 0.000 0.426 105 P HA -0.043 nan 4.420 nan 0.000 0.230 105 P C 0.042 177.394 177.300 0.086 0.000 1.158 105 P CA 0.734 63.874 63.100 0.068 0.000 0.769 105 P CB 0.326 32.050 31.700 0.039 0.000 0.807 106 Q N -0.258 119.605 119.800 0.105 0.000 2.318 106 Q HA 0.314 4.654 4.340 -0.001 0.000 0.222 106 Q C 0.029 176.178 176.000 0.249 0.000 1.003 106 Q CA 0.382 56.266 55.803 0.135 0.000 0.936 106 Q CB 0.159 28.947 28.738 0.083 0.000 1.204 106 Q HN -0.127 nan 8.270 nan 0.000 0.524 107 T N 2.454 117.130 114.554 0.203 0.000 2.743 107 T HA 0.619 4.968 4.350 -0.001 0.000 0.292 107 T C -0.988 173.861 174.700 0.249 0.000 0.972 107 T CA -0.374 61.826 62.100 0.166 0.000 0.967 107 T CB -0.298 68.609 68.868 0.066 0.000 0.926 107 T HN 0.438 nan 8.240 nan 0.000 0.459 108 F N 0.228 120.180 119.950 0.003 0.000 2.711 108 F HA 0.621 5.147 4.527 -0.000 0.000 0.313 108 F C -0.014 175.788 175.800 0.003 0.000 1.141 108 F CA -1.209 56.794 58.000 0.005 0.000 0.941 108 F CB 1.004 40.009 39.000 0.009 0.000 1.349 108 F HN 0.171 nan 8.300 nan 0.000 0.464 109 D N -0.112 120.295 120.400 0.013 0.000 2.216 109 D HA 0.099 4.739 4.640 -0.001 0.000 0.208 109 D C -0.515 175.728 176.300 -0.096 0.000 0.960 109 D CA 1.643 55.577 54.000 -0.110 0.000 0.861 109 D CB 0.225 41.022 40.800 -0.004 0.000 0.985 109 D HN 0.639 nan 8.370 nan 0.000 0.493 110 D N -1.172 119.376 120.400 0.247 0.000 2.654 110 D HA 0.347 4.987 4.640 -0.001 0.000 0.231 110 D C -1.863 174.732 176.300 0.491 0.000 1.239 110 D CA -0.562 53.639 54.000 0.336 0.000 0.790 110 D CB 2.342 43.269 40.800 0.212 0.000 1.480 110 D HN -0.231 nan 8.370 nan 0.000 0.442 111 V N 1.293 121.447 119.914 0.400 0.000 2.841 111 V HA 0.992 5.111 4.120 -0.001 0.000 0.310 111 V C -1.347 174.823 176.094 0.126 0.000 1.090 111 V CA 0.047 62.444 62.300 0.162 0.000 0.930 111 V CB 1.375 33.180 31.823 -0.029 0.000 1.014 111 V HN 0.888 nan 8.190 nan 0.000 0.425 112 A N 4.570 127.411 122.820 0.035 0.000 2.609 112 A HA 0.913 5.232 4.320 -0.001 0.000 0.291 112 A C -1.092 176.451 177.584 -0.068 0.000 1.096 112 A CA -0.017 51.980 52.037 -0.067 0.000 0.684 112 A CB 1.989 20.819 19.000 -0.282 0.000 1.282 112 A HN 2.004 nan 8.150 nan 0.000 0.412 113 V N -1.203 118.658 119.914 -0.087 0.000 2.769 113 V HA 0.913 5.032 4.120 -0.001 0.000 0.312 113 V C -0.835 175.208 176.094 -0.085 0.000 1.061 113 V CA -0.747 61.514 62.300 -0.064 0.000 0.931 113 V CB 1.518 33.318 31.823 -0.038 0.000 1.010 113 V HN 0.952 nan 8.190 nan 0.000 0.433 114 V N 5.288 125.171 119.914 -0.052 0.000 2.407 114 V HA 0.522 4.641 4.120 -0.001 0.000 0.291 114 V C -0.458 175.630 176.094 -0.010 0.000 1.018 114 V CA -0.424 61.857 62.300 -0.031 0.000 0.842 114 V CB 1.245 33.063 31.823 -0.008 0.000 0.996 114 V HN 0.753 nan 8.190 nan 0.000 0.426 115 I N 4.770 125.337 120.570 -0.003 0.000 2.336 115 I HA 0.517 4.686 4.170 -0.001 0.000 0.292 115 I C 0.231 176.363 176.117 0.025 0.000 0.991 115 I CA -0.379 60.923 61.300 0.003 0.000 1.227 115 I CB 1.395 39.392 38.000 -0.005 0.000 1.366 115 I HN 0.629 nan 8.210 nan 0.000 0.466 116 R N 6.218 126.729 120.500 0.019 0.000 2.445 116 R HA 0.599 4.939 4.340 -0.001 0.000 0.308 116 R C -0.851 175.456 176.300 0.012 0.000 0.961 116 R CA -0.655 55.459 56.100 0.023 0.000 0.862 116 R CB 1.321 31.618 30.300 -0.005 0.000 1.144 116 R HN 0.508 nan 8.270 nan 0.000 0.447 117 R N 1.475 121.990 120.500 0.025 0.000 2.744 117 R HA 0.479 4.819 4.340 -0.001 0.000 0.279 117 R C -1.275 175.034 176.300 0.015 0.000 0.977 117 R CA -0.792 55.319 56.100 0.017 0.000 0.906 117 R CB 2.105 32.422 30.300 0.027 0.000 1.197 117 R HN 0.753 nan 8.270 nan 0.000 0.463 118 S N 1.203 116.904 115.700 0.003 0.000 2.543 118 S HA 0.639 5.109 4.470 -0.001 0.000 0.274 118 S C -1.191 173.412 174.600 0.004 0.000 1.149 118 S CA -0.917 57.281 58.200 -0.003 0.000 0.866 118 S CB 1.582 64.748 63.200 -0.056 0.000 1.111 118 S HN 0.718 nan 8.310 nan 0.000 0.457 119 R N 0.000 120.513 120.500 0.021 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 119 R CA 0.000 56.111 56.100 0.017 0.000 0.921 119 R CB 0.000 30.322 30.300 0.036 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535