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 2rsl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKXXX XXXXRKGLDL DATA SEQUENCE LRMKVEEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE GEMGKMVVTI LSAVAQAERQ RI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N 1.524 122.045 120.500 0.035 0.000 2.633 2 R HA 0.269 nan 4.340 nan 0.000 0.256 2 R C -3.302 173.014 176.300 0.027 0.000 1.131 2 R CA 0.371 56.478 56.100 0.012 0.000 0.994 2 R CB 3.113 33.450 30.300 0.061 0.000 1.261 2 R HN 0.254 8.553 8.270 0.048 0.000 0.446 3 L N 4.349 125.502 121.223 -0.116 0.000 2.313 3 L HA 0.761 nan 4.340 nan 0.000 0.283 3 L C -1.788 174.947 176.870 -0.225 0.000 1.013 3 L CA -0.381 54.416 54.840 -0.071 0.000 0.816 3 L CB 2.395 44.412 42.059 -0.070 0.000 1.236 3 L HN 0.160 8.269 8.230 -0.202 0.000 0.419 4 F N 4.194 124.146 119.950 0.003 0.000 2.661 4 F HA 0.727 nan 4.527 nan 0.000 0.347 4 F C -1.093 174.742 175.800 0.058 0.000 1.086 4 F CA -1.960 56.081 58.000 0.068 0.000 1.016 4 F CB 4.448 43.503 39.000 0.091 0.000 1.368 4 F HN 0.627 9.089 8.300 0.270 0.000 0.505 5 G N -2.417 106.592 108.800 0.349 0.000 2.682 5 G HA2 0.536 nan 3.960 nan 0.000 0.300 5 G HA3 0.536 nan 3.960 nan 0.000 0.300 5 G C -3.436 171.668 174.900 0.339 0.000 1.391 5 G CA -0.603 44.633 45.100 0.227 0.000 0.990 5 G HN 0.589 9.178 8.290 0.498 0.000 0.501 6 Y N 4.025 124.398 120.300 0.122 0.000 2.373 6 Y HA 0.720 nan 4.550 nan 0.000 0.336 6 Y C -3.188 172.774 175.900 0.103 0.000 0.979 6 Y CA -2.370 55.814 58.100 0.140 0.000 1.080 6 Y CB 3.659 42.185 38.460 0.110 0.000 1.190 6 Y HN 0.514 8.928 8.280 0.223 0.000 0.446 7 A N 6.867 129.346 122.820 -0.567 0.000 2.356 7 A HA 0.662 nan 4.320 nan 0.000 0.310 7 A C -2.682 174.552 177.584 -0.583 0.000 1.075 7 A CA -1.788 49.985 52.037 -0.440 0.000 0.746 7 A CB 3.377 22.268 19.000 -0.182 0.000 1.221 7 A HN 0.761 8.631 8.150 -0.466 0.000 0.443 8 R N 3.331 123.597 120.500 -0.390 0.000 2.538 8 R HA 0.816 nan 4.340 nan 0.000 0.292 8 R C -1.459 174.792 176.300 -0.083 0.000 1.008 8 R CA -0.854 55.110 56.100 -0.226 0.000 0.896 8 R CB 3.903 34.116 30.300 -0.145 0.000 1.187 8 R HN -0.181 8.086 8.270 -0.279 -0.164 0.440 9 V N 0.556 120.442 119.914 -0.046 0.000 2.732 9 V HA 0.511 nan 4.120 nan 0.000 0.310 9 V C -0.902 175.194 176.094 0.004 0.000 1.053 9 V CA -2.486 59.804 62.300 -0.016 0.000 0.957 9 V CB 1.850 33.664 31.823 -0.015 0.000 1.018 9 V HN 0.646 8.807 8.190 -0.049 0.000 0.452 10 S N 3.187 118.893 115.700 0.010 0.000 2.355 10 S HA -0.156 nan 4.470 nan 0.000 0.222 10 S C 0.649 175.257 174.600 0.013 0.000 1.031 10 S CA 2.767 60.976 58.200 0.016 0.000 0.993 10 S CB 0.177 63.386 63.200 0.015 0.000 0.859 10 S HN 0.589 8.904 8.310 0.008 0.000 0.453 11 T N -1.140 113.419 114.554 0.008 0.000 3.417 11 T HA 0.032 nan 4.350 nan 0.000 0.279 11 T C -0.303 174.398 174.700 0.003 0.000 0.918 11 T CA 0.096 62.200 62.100 0.007 0.000 1.005 11 T CB 0.465 69.337 68.868 0.007 0.000 1.212 11 T HN -0.481 7.763 8.240 0.005 0.000 0.510 12 S N 3.012 118.713 115.700 0.001 0.000 2.507 12 S HA -0.101 nan 4.470 nan 0.000 0.299 12 S C 0.988 175.585 174.600 -0.005 0.000 1.214 12 S CA -0.133 58.066 58.200 -0.002 0.000 1.137 12 S CB 0.208 63.406 63.200 -0.003 0.000 1.009 12 S HN -0.228 8.083 8.310 0.001 0.000 0.512 13 Q N 7.987 127.784 119.800 -0.004 0.000 2.124 13 Q HA -0.367 nan 4.340 nan 0.000 0.202 13 Q C 1.616 177.611 176.000 -0.009 0.000 0.977 13 Q CA 3.710 59.509 55.803 -0.006 0.000 0.850 13 Q CB -0.177 28.559 28.738 -0.003 0.000 0.901 13 Q HN 0.407 8.676 8.270 -0.001 0.000 0.429 14 Q N -1.035 118.761 119.800 -0.007 0.000 2.062 14 Q HA -0.285 nan 4.340 nan 0.000 0.209 14 Q C 2.458 178.452 176.000 -0.010 0.000 0.996 14 Q CA 3.228 59.026 55.803 -0.008 0.000 0.859 14 Q CB -0.518 28.217 28.738 -0.005 0.000 0.920 14 Q HN 0.308 8.569 8.270 -0.005 0.006 0.415 15 S N -0.108 115.586 115.700 -0.010 0.000 2.428 15 S HA -0.222 nan 4.470 nan 0.000 0.230 15 S C 2.100 176.688 174.600 -0.019 0.000 1.014 15 S CA 3.446 61.639 58.200 -0.012 0.000 0.957 15 S CB -0.279 62.916 63.200 -0.010 0.000 0.784 15 S HN -0.441 7.864 8.310 -0.008 0.000 0.499 16 L N 2.419 123.629 121.223 -0.022 0.000 2.141 16 L HA -0.296 nan 4.340 nan 0.000 0.209 16 L C 0.684 177.536 176.870 -0.030 0.000 1.094 16 L CA 3.187 58.008 54.840 -0.031 0.000 0.763 16 L CB -0.089 41.953 42.059 -0.028 0.000 0.908 16 L HN -0.546 7.558 8.230 -0.017 0.116 0.437 17 D N -1.239 119.147 120.400 -0.022 0.000 2.317 17 D HA -0.188 nan 4.640 nan 0.000 0.211 17 D C 2.482 178.770 176.300 -0.020 0.000 0.966 17 D CA 3.263 57.250 54.000 -0.021 0.000 0.876 17 D CB -0.238 40.551 40.800 -0.017 0.000 0.927 17 D HN -0.293 7.969 8.370 -0.018 0.096 0.519 18 I N 1.435 121.994 120.570 -0.018 0.000 2.400 18 I HA -0.404 nan 4.170 nan 0.000 0.248 18 I C 1.400 177.508 176.117 -0.016 0.000 1.109 18 I CA 3.593 64.885 61.300 -0.015 0.000 1.425 18 I CB 0.307 38.300 38.000 -0.011 0.000 1.094 18 I HN -0.580 7.487 8.210 -0.017 0.133 0.425 19 Q N 0.020 119.807 119.800 -0.021 0.000 2.050 19 Q HA -0.387 nan 4.340 nan 0.000 0.202 19 Q C 2.670 178.655 176.000 -0.025 0.000 0.980 19 Q CA 3.962 59.751 55.803 -0.024 0.000 0.840 19 Q CB -0.010 28.704 28.738 -0.040 0.000 0.898 19 Q HN 0.069 8.325 8.270 -0.023 0.000 0.424 20 V N -0.702 119.193 119.914 -0.032 0.000 2.392 20 V HA -0.448 nan 4.120 nan 0.000 0.249 20 V C 1.866 177.944 176.094 -0.027 0.000 1.059 20 V CA 4.250 66.530 62.300 -0.032 0.000 1.051 20 V CB -0.915 30.886 31.823 -0.037 0.000 0.658 20 V HN -0.074 8.095 8.190 -0.035 0.000 0.455 21 R N -1.432 119.054 120.500 -0.023 0.000 2.073 21 R HA -0.282 nan 4.340 nan 0.000 0.234 21 R C 1.643 177.933 176.300 -0.016 0.000 1.134 21 R CA 2.682 58.770 56.100 -0.020 0.000 0.952 21 R CB -1.252 29.038 30.300 -0.017 0.000 0.850 21 R HN -0.339 7.918 8.270 -0.023 0.000 0.433 22 A N -1.014 121.799 122.820 -0.012 0.000 1.927 22 A HA -0.324 nan 4.320 nan 0.000 0.220 22 A C 2.503 180.082 177.584 -0.007 0.000 1.185 22 A CA 2.882 54.915 52.037 -0.007 0.000 0.639 22 A CB -0.856 18.143 19.000 -0.002 0.000 0.820 22 A HN -0.186 7.957 8.150 -0.013 0.000 0.451 23 L N -3.500 117.717 121.223 -0.009 0.000 2.131 23 L HA -0.370 nan 4.340 nan 0.000 0.206 23 L C 2.399 179.259 176.870 -0.017 0.000 1.087 23 L CA 2.569 57.404 54.840 -0.007 0.000 0.767 23 L CB -0.517 41.543 42.059 0.001 0.000 0.917 23 L HN 0.155 8.378 8.230 -0.011 0.000 0.441 24 K N -0.542 119.844 120.400 -0.024 0.000 2.103 24 K HA -0.333 nan 4.320 nan 0.000 0.207 24 K C 3.281 179.866 176.600 -0.026 0.000 1.048 24 K CA 3.036 59.305 56.287 -0.031 0.000 0.930 24 K CB -0.792 31.688 32.500 -0.032 0.000 0.716 24 K HN -0.017 8.219 8.250 -0.023 0.000 0.444 25 D N 0.122 120.511 120.400 -0.019 0.000 2.144 25 D HA -0.119 nan 4.640 nan 0.000 0.200 25 D C 1.393 177.685 176.300 -0.014 0.000 0.978 25 D CA 2.561 56.551 54.000 -0.016 0.000 0.833 25 D CB -0.542 40.252 40.800 -0.011 0.000 0.961 25 D HN 0.183 8.341 8.370 -0.018 0.202 0.470 26 A N -3.519 119.293 122.820 -0.013 0.000 2.209 26 A HA -0.026 nan 4.320 nan 0.000 0.212 26 A C 0.288 177.861 177.584 -0.019 0.000 1.158 26 A CA 0.504 52.533 52.037 -0.012 0.000 0.742 26 A CB 0.136 19.131 19.000 -0.007 0.000 0.790 26 A HN -0.307 7.752 8.150 -0.012 0.084 0.472 27 G N -4.473 104.312 108.800 -0.025 0.000 2.192 27 G HA2 -0.263 nan 3.960 nan 0.000 0.193 27 G HA3 -0.263 nan 3.960 nan 0.000 0.193 27 G C -0.948 173.923 174.900 -0.048 0.000 0.999 27 G CA -0.406 44.674 45.100 -0.034 0.000 0.659 27 G HN -0.666 7.410 8.290 -0.025 0.199 0.503 28 V N 0.971 120.856 119.914 -0.048 0.000 2.455 28 V HA -0.070 nan 4.120 nan 0.000 0.273 28 V C 0.405 176.449 176.094 -0.083 0.000 1.045 28 V CA -0.154 62.105 62.300 -0.069 0.000 0.976 28 V CB 0.010 31.806 31.823 -0.044 0.000 0.993 28 V HN -0.281 7.887 8.190 -0.036 0.000 0.475 29 K N 7.700 128.032 120.400 -0.113 0.000 2.469 29 K HA -0.089 nan 4.320 nan 0.000 0.274 29 K C 0.790 177.319 176.600 -0.119 0.000 0.983 29 K CA -0.278 55.942 56.287 -0.111 0.000 0.974 29 K CB 0.639 33.061 32.500 -0.129 0.000 0.913 29 K HN 0.170 8.340 8.250 -0.134 0.000 0.493 30 A N 4.201 126.961 122.820 -0.102 0.000 2.015 30 A HA -0.212 nan 4.320 nan 0.000 0.219 30 A C 1.179 178.670 177.584 -0.155 0.000 1.163 30 A CA 2.870 54.841 52.037 -0.110 0.000 0.646 30 A CB -0.748 18.201 19.000 -0.085 0.000 0.806 30 A HN 0.596 8.694 8.150 -0.086 0.000 0.448 31 N N -3.092 115.518 118.700 -0.151 0.000 2.550 31 N HA -0.205 nan 4.740 nan 0.000 0.186 31 N C 0.537 175.888 175.510 -0.265 0.000 1.110 31 N CA 1.841 54.782 53.050 -0.181 0.000 0.912 31 N CB -0.839 37.583 38.487 -0.108 0.000 0.968 31 N HN 0.353 8.641 8.380 -0.125 0.018 0.448 32 R N -2.492 117.859 120.500 -0.249 0.000 2.437 32 R HA 0.232 nan 4.340 nan 0.000 0.257 32 R C -1.534 174.736 176.300 -0.051 0.000 0.927 32 R CA -0.217 55.769 56.100 -0.191 0.000 1.078 32 R CB 1.180 31.231 30.300 -0.416 0.000 1.161 32 R HN -0.114 7.834 8.270 -0.208 0.197 0.529 33 I N 1.479 121.923 120.570 -0.210 0.000 2.315 33 I HA 0.113 nan 4.170 nan 0.000 0.291 33 I C -0.782 175.183 176.117 -0.254 0.000 1.006 33 I CA 0.348 61.601 61.300 -0.079 0.000 1.265 33 I CB 0.614 38.572 38.000 -0.070 0.000 1.387 33 I HN -0.768 7.114 8.210 -0.276 0.163 0.475 34 F N 7.685 127.743 119.950 0.179 0.000 2.522 34 F HA 0.445 nan 4.527 nan 0.000 0.324 34 F C -1.157 174.752 175.800 0.183 0.000 1.077 34 F CA -1.226 56.898 58.000 0.208 0.000 0.944 34 F CB 3.815 42.982 39.000 0.279 0.000 1.175 34 F HN 0.666 9.264 8.300 0.497 0.000 0.468 35 T N -1.005 113.727 114.554 0.298 0.000 2.900 35 T HA 0.555 nan 4.350 nan 0.000 0.303 35 T C -2.307 172.478 174.700 0.142 0.000 1.142 35 T CA -1.637 60.513 62.100 0.083 0.000 1.007 35 T CB 2.890 71.760 68.868 0.003 0.000 1.156 35 T HN -0.142 8.294 8.240 0.327 0.000 0.490 36 D N 0.128 120.553 120.400 0.041 0.000 2.671 36 D HA 0.472 nan 4.640 nan 0.000 0.232 36 D C -1.942 174.376 176.300 0.030 0.000 1.114 36 D CA -0.798 53.259 54.000 0.096 0.000 0.858 36 D CB 4.662 45.584 40.800 0.204 0.000 1.544 36 D HN 0.220 8.510 8.370 -0.132 0.000 0.471 46 K N 0.208 120.655 120.400 0.079 0.000 2.097 46 K HA -0.142 nan 4.320 nan 0.000 0.206 46 K C 1.629 178.298 176.600 0.114 0.000 1.049 46 K CA 2.031 58.364 56.287 0.076 0.000 0.933 46 K CB -0.041 32.506 32.500 0.078 0.000 0.717 46 K HN 0.248 8.545 8.250 0.078 0.000 0.442 47 G N -0.658 108.256 108.800 0.189 0.000 2.459 47 G HA2 -0.299 nan 3.960 nan 0.000 0.217 47 G HA3 -0.299 nan 3.960 nan 0.000 0.217 47 G C 1.121 176.145 174.900 0.207 0.000 1.183 47 G CA 2.074 47.361 45.100 0.311 0.000 0.776 47 G HN -0.151 8.472 8.290 0.180 -0.225 0.552 48 L N 1.149 122.426 121.223 0.090 0.000 2.046 48 L HA -0.271 nan 4.340 nan 0.000 0.208 48 L C 1.371 178.121 176.870 -0.199 0.000 1.077 48 L CA 2.719 57.401 54.840 -0.264 0.000 0.747 48 L CB -0.233 41.629 42.059 -0.330 0.000 0.896 48 L HN -0.293 8.287 8.230 0.186 -0.238 0.432 49 D N -0.568 119.771 120.400 -0.102 0.000 2.178 49 D HA -0.244 nan 4.640 nan 0.000 0.202 49 D C 2.887 179.110 176.300 -0.129 0.000 0.974 49 D CA 3.486 57.424 54.000 -0.103 0.000 0.841 49 D CB -0.314 40.455 40.800 -0.052 0.000 0.953 49 D HN -0.494 7.781 8.370 -0.041 0.071 0.478 50 L N -0.781 120.367 121.223 -0.124 0.000 2.005 50 L HA -0.341 nan 4.340 nan 0.000 0.207 50 L C 2.168 178.738 176.870 -0.501 0.000 1.072 50 L CA 2.856 57.585 54.840 -0.185 0.000 0.744 50 L CB -0.135 41.926 42.059 0.003 0.000 0.895 50 L HN -0.058 8.140 8.230 -0.054 0.000 0.433 51 L N -1.350 119.359 121.223 -0.856 0.000 2.042 51 L HA -0.437 nan 4.340 nan 0.000 0.210 51 L C 1.757 178.307 176.870 -0.534 0.000 1.076 51 L CA 3.198 57.393 54.840 -1.075 0.000 0.749 51 L CB -0.449 41.113 42.059 -0.829 0.000 0.893 51 L HN -0.439 7.383 8.230 -0.680 0.000 0.432 52 R N -1.888 118.441 120.500 -0.286 0.000 2.105 52 R HA -0.340 nan 4.340 nan 0.000 0.239 52 R C 2.132 178.352 176.300 -0.134 0.000 1.135 52 R CA 3.211 59.246 56.100 -0.108 0.000 0.967 52 R CB -0.279 29.932 30.300 -0.148 0.000 0.861 52 R HN -0.111 7.982 8.270 -0.301 -0.004 0.442 53 M N -2.320 117.180 119.600 -0.167 0.000 2.388 53 M HA -0.122 nan 4.480 nan 0.000 0.265 53 M C 1.297 177.527 176.300 -0.117 0.000 1.088 53 M CA 2.375 57.606 55.300 -0.116 0.000 1.134 53 M CB 0.290 32.840 32.600 -0.083 0.000 1.384 53 M HN -0.784 7.289 8.290 -0.199 0.097 0.447 54 K N 0.119 120.399 120.400 -0.200 0.000 2.076 54 K HA 0.030 nan 4.320 nan 0.000 0.204 54 K C 0.323 176.796 176.600 -0.211 0.000 1.051 54 K CA 0.361 56.549 56.287 -0.165 0.000 0.949 54 K CB 0.459 32.827 32.500 -0.220 0.000 0.726 54 K HN -0.381 7.538 8.250 -0.291 0.156 0.443 55 V N -5.583 114.099 119.914 -0.387 0.000 3.096 55 V HA 0.086 nan 4.120 nan 0.000 0.306 55 V C 0.003 176.018 176.094 -0.132 0.000 1.088 55 V CA -0.968 61.084 62.300 -0.413 0.000 1.129 55 V CB -0.161 31.380 31.823 -0.470 0.000 1.014 55 V HN -0.549 7.413 8.190 -0.380 0.000 0.486 56 E N 1.171 121.337 120.200 -0.058 0.000 2.433 56 E HA 0.243 nan 4.350 nan 0.000 0.273 56 E C -1.837 174.769 176.600 0.010 0.000 0.950 56 E CA -2.148 54.252 56.400 0.001 0.000 0.796 56 E CB 4.631 34.355 29.700 0.039 0.000 1.330 56 E HN 0.286 8.847 8.360 -0.069 -0.243 0.455 57 E N -0.036 120.174 120.200 0.016 0.000 2.652 57 E HA -0.471 nan 4.350 nan 0.000 0.255 57 E C 0.462 177.076 176.600 0.023 0.000 0.952 57 E CA 1.937 58.348 56.400 0.018 0.000 0.947 57 E CB -0.359 29.351 29.700 0.016 0.000 0.912 57 E HN 0.368 8.737 8.360 0.015 0.000 0.489 58 G N 6.217 115.028 108.800 0.018 0.000 2.199 58 G HA2 -0.420 nan 3.960 nan 0.000 0.254 58 G HA3 -0.420 nan 3.960 nan 0.000 0.254 58 G C -0.418 174.500 174.900 0.030 0.000 0.982 58 G CA -0.033 45.080 45.100 0.021 0.000 0.632 58 G HN 0.788 8.975 8.290 0.013 0.111 0.529 59 D N 1.778 122.202 120.400 0.039 0.000 2.360 59 D HA 0.409 nan 4.640 nan 0.000 0.242 59 D C -1.141 175.171 176.300 0.021 0.000 1.184 59 D CA 0.981 55.029 54.000 0.081 0.000 0.930 59 D CB 1.050 41.932 40.800 0.138 0.000 1.161 59 D HN -0.323 7.984 8.370 0.028 0.080 0.447 60 V N 0.015 119.964 119.914 0.058 0.000 2.577 60 V HA 0.632 nan 4.120 nan 0.000 0.303 60 V C -1.198 174.901 176.094 0.009 0.000 1.042 60 V CA -0.786 61.505 62.300 -0.016 0.000 0.872 60 V CB 2.925 34.739 31.823 -0.014 0.000 0.998 60 V HN 0.619 8.899 8.190 0.149 0.000 0.423 61 I N 6.011 126.510 120.570 -0.118 0.000 2.336 61 I HA 0.594 nan 4.170 nan 0.000 0.292 61 I C -1.230 174.810 176.117 -0.129 0.000 0.991 61 I CA -1.104 60.132 61.300 -0.106 0.000 1.227 61 I CB 1.690 39.501 38.000 -0.315 0.000 1.366 61 I HN 0.935 8.916 8.210 -0.201 0.108 0.466 62 L N 6.846 128.046 121.223 -0.038 0.000 2.282 62 L HA 0.663 nan 4.340 nan 0.000 0.288 62 L C -1.556 175.301 176.870 -0.022 0.000 1.033 62 L CA -0.611 54.195 54.840 -0.056 0.000 0.807 62 L CB 0.490 42.541 42.059 -0.012 0.000 1.209 62 L HN 0.587 8.730 8.230 0.042 0.112 0.423 63 V N 1.706 121.576 119.914 -0.072 0.000 2.735 63 V HA 0.438 nan 4.120 nan 0.000 0.310 63 V C -0.551 175.605 176.094 0.104 0.000 1.061 63 V CA -1.622 60.706 62.300 0.047 0.000 0.913 63 V CB 2.732 34.613 31.823 0.097 0.000 1.005 63 V HN 0.932 9.014 8.190 -0.179 0.000 0.428 64 K N 4.931 125.400 120.400 0.115 0.000 2.002 64 K HA -0.305 nan 4.320 nan 0.000 0.209 64 K C -0.870 175.830 176.600 0.166 0.000 1.048 64 K CA 3.862 60.213 56.287 0.106 0.000 0.930 64 K CB 0.690 33.227 32.500 0.061 0.000 0.714 64 K HN 0.502 8.807 8.250 0.092 0.000 0.438 65 K N -6.488 114.036 120.400 0.207 0.000 2.480 65 K HA 0.281 nan 4.320 nan 0.000 0.258 65 K C 0.752 177.484 176.600 0.221 0.000 0.990 65 K CA -1.528 54.869 56.287 0.183 0.000 0.857 65 K CB 2.935 35.483 32.500 0.081 0.000 1.384 65 K HN -0.854 7.517 8.250 0.203 0.000 0.446 66 L N 1.882 123.068 121.223 -0.061 0.000 2.046 66 L HA -0.339 nan 4.340 nan 0.000 0.208 66 L C 0.145 176.976 176.870 -0.066 0.000 1.077 66 L CA 3.595 58.210 54.840 -0.375 0.000 0.747 66 L CB 0.237 41.961 42.059 -0.558 0.000 0.896 66 L HN 0.680 9.064 8.230 -0.082 -0.203 0.432 67 D N -4.964 115.427 120.400 -0.014 0.000 2.378 67 D HA -0.254 nan 4.640 nan 0.000 0.227 67 D C 1.374 177.726 176.300 0.087 0.000 1.012 67 D CA 1.936 55.954 54.000 0.030 0.000 0.905 67 D CB -1.189 39.618 40.800 0.013 0.000 0.895 67 D HN 0.233 8.583 8.370 -0.033 0.000 0.532 68 R N -2.223 118.361 120.500 0.139 0.000 2.119 68 R HA -0.148 nan 4.340 nan 0.000 0.222 68 R C 1.363 177.842 176.300 0.298 0.000 1.088 68 R CA 1.095 57.299 56.100 0.172 0.000 0.984 68 R CB -0.484 29.907 30.300 0.152 0.000 0.884 68 R HN -0.216 7.967 8.270 0.152 0.178 0.447 69 L N -2.611 118.806 121.223 0.324 0.000 2.109 69 L HA -0.154 nan 4.340 nan 0.000 0.207 69 L C -0.610 176.400 176.870 0.234 0.000 1.086 69 L CA 1.689 56.745 54.840 0.361 0.000 0.760 69 L CB 0.733 43.028 42.059 0.393 0.000 0.910 69 L HN -0.449 7.905 8.230 0.273 0.039 0.437 70 G N -7.550 101.349 108.800 0.165 0.000 2.677 70 G HA2 0.177 nan 3.960 nan 0.000 0.291 70 G HA3 0.177 nan 3.960 nan 0.000 0.291 70 G C -1.328 173.615 174.900 0.072 0.000 1.435 70 G CA -0.305 44.854 45.100 0.099 0.000 0.826 70 G HN -0.901 7.483 8.290 0.157 0.000 0.491 71 R N -0.082 120.447 120.500 0.049 0.000 2.070 71 R HA -0.153 nan 4.340 nan 0.000 0.232 71 R C -0.880 175.434 176.300 0.023 0.000 1.138 71 R CA 2.090 58.211 56.100 0.035 0.000 0.936 71 R CB 0.196 30.511 30.300 0.024 0.000 0.839 71 R HN 0.062 8.542 8.270 0.045 -0.183 0.429 72 D N -6.569 113.840 120.400 0.015 0.000 2.581 72 D HA 0.057 nan 4.640 nan 0.000 0.232 72 D C 0.682 176.983 176.300 0.002 0.000 1.143 72 D CA -1.299 52.704 54.000 0.006 0.000 0.881 72 D CB 2.602 43.404 40.800 0.002 0.000 1.500 72 D HN -0.853 7.526 8.370 0.015 0.000 0.458 73 T N 1.009 115.560 114.554 -0.005 0.000 2.760 73 T HA -0.338 nan 4.350 nan 0.000 0.269 73 T C 1.196 175.892 174.700 -0.006 0.000 1.047 73 T CA 5.053 67.147 62.100 -0.009 0.000 1.139 73 T CB -0.318 68.541 68.868 -0.015 0.000 0.855 73 T HN 0.696 8.932 8.240 -0.006 0.000 0.471 74 A N -0.263 122.553 122.820 -0.006 0.000 1.898 74 A HA -0.261 nan 4.320 nan 0.000 0.216 74 A C 1.420 178.997 177.584 -0.012 0.000 1.181 74 A CA 2.978 55.010 52.037 -0.009 0.000 0.620 74 A CB -0.764 18.230 19.000 -0.010 0.000 0.819 74 A HN 0.203 8.337 8.150 -0.006 0.012 0.442 75 D N -0.433 119.962 120.400 -0.009 0.000 2.097 75 D HA -0.254 nan 4.640 nan 0.000 0.195 75 D C 1.930 178.226 176.300 -0.006 0.000 0.989 75 D CA 2.756 56.749 54.000 -0.013 0.000 0.827 75 D CB -0.170 40.628 40.800 -0.004 0.000 0.966 75 D HN -0.512 7.930 8.370 -0.005 -0.075 0.456 76 M N -0.406 119.202 119.600 0.014 0.000 2.082 76 M HA -0.499 nan 4.480 nan 0.000 0.258 76 M C 2.436 178.756 176.300 0.035 0.000 1.069 76 M CA 4.574 59.898 55.300 0.040 0.000 1.102 76 M CB 0.076 32.696 32.600 0.034 0.000 1.336 76 M HN -0.038 8.259 8.290 0.012 0.000 0.404 77 I N -1.103 119.474 120.570 0.013 0.000 2.226 77 I HA -0.577 nan 4.170 nan 0.000 0.245 77 I C 2.223 178.333 176.117 -0.012 0.000 1.100 77 I CA 3.750 65.055 61.300 0.010 0.000 1.374 77 I CB -0.695 37.305 38.000 -0.001 0.000 1.057 77 I HN 0.102 8.316 8.210 0.005 0.000 0.413 78 Q N -1.088 118.691 119.800 -0.035 0.000 2.124 78 Q HA -0.294 nan 4.340 nan 0.000 0.202 78 Q C 2.988 178.909 176.000 -0.131 0.000 0.977 78 Q CA 2.606 58.366 55.803 -0.072 0.000 0.850 78 Q CB -0.517 28.178 28.738 -0.072 0.000 0.901 78 Q HN -0.587 7.667 8.270 -0.027 0.000 0.429 79 L N -0.072 121.073 121.223 -0.129 0.000 2.017 79 L HA -0.350 nan 4.340 nan 0.000 0.208 79 L C 2.010 178.755 176.870 -0.208 0.000 1.073 79 L CA 3.451 58.140 54.840 -0.251 0.000 0.745 79 L CB -0.111 41.887 42.059 -0.102 0.000 0.894 79 L HN 0.023 8.207 8.230 -0.077 0.000 0.432 80 I N -1.659 118.929 120.570 0.031 0.000 2.361 80 I HA -0.614 nan 4.170 nan 0.000 0.251 80 I C 1.915 178.073 176.117 0.069 0.000 1.133 80 I CA 4.237 65.622 61.300 0.142 0.000 1.413 80 I CB -0.474 37.618 38.000 0.154 0.000 1.073 80 I HN -0.039 8.197 8.210 0.042 0.000 0.424 81 K N -1.523 118.869 120.400 -0.012 0.000 2.167 81 K HA -0.279 nan 4.320 nan 0.000 0.203 81 K C 2.062 178.625 176.600 -0.061 0.000 1.052 81 K CA 3.445 59.719 56.287 -0.022 0.000 0.956 81 K CB -0.424 32.057 32.500 -0.032 0.000 0.735 81 K HN -0.200 8.019 8.250 -0.029 0.013 0.451 82 E N 0.914 121.014 120.200 -0.167 0.000 2.072 82 E HA -0.268 nan 4.350 nan 0.000 0.191 82 E C 2.514 179.009 176.600 -0.174 0.000 0.985 82 E CA 3.085 59.340 56.400 -0.241 0.000 0.801 82 E CB -0.117 29.323 29.700 -0.433 0.000 0.750 82 E HN -0.565 7.674 8.360 -0.201 0.000 0.452 83 F N -1.851 118.064 119.950 -0.058 0.000 2.128 83 F HA -0.206 nan 4.527 nan 0.000 0.295 83 F C 2.523 178.296 175.800 -0.046 0.000 1.100 83 F CA 2.157 60.116 58.000 -0.067 0.000 1.260 83 F CB -0.456 38.500 39.000 -0.074 0.000 1.009 83 F HN -0.254 7.877 8.300 -0.282 0.000 0.476 84 D N 0.293 120.791 120.400 0.163 0.000 2.126 84 D HA -0.375 nan 4.640 nan 0.000 0.190 84 D C 2.835 179.164 176.300 0.050 0.000 1.001 84 D CA 4.090 58.141 54.000 0.084 0.000 0.841 84 D CB -0.065 40.771 40.800 0.061 0.000 0.949 84 D HN 0.114 8.593 8.370 0.182 0.000 0.446 85 A N -1.319 121.517 122.820 0.027 0.000 2.042 85 A HA -0.208 nan 4.320 nan 0.000 0.222 85 A C 1.467 179.060 177.584 0.016 0.000 1.167 85 A CA 2.667 54.710 52.037 0.009 0.000 0.649 85 A CB -0.561 18.431 19.000 -0.014 0.000 0.809 85 A HN -0.013 8.148 8.150 0.017 0.000 0.457 86 Q N -4.562 115.258 119.800 0.034 0.000 2.356 86 Q HA 0.062 nan 4.340 nan 0.000 0.205 86 Q C 0.072 176.091 176.000 0.030 0.000 0.901 86 Q CA -0.746 55.076 55.803 0.031 0.000 0.938 86 Q CB 0.806 29.572 28.738 0.046 0.000 1.081 86 Q HN -0.507 7.641 8.270 0.054 0.155 0.517 87 G N -1.392 107.429 108.800 0.035 0.000 2.171 87 G HA2 -0.385 nan 3.960 nan 0.000 0.238 87 G HA3 -0.385 nan 3.960 nan 0.000 0.238 87 G C -1.583 173.327 174.900 0.017 0.000 1.039 87 G CA 0.222 45.337 45.100 0.024 0.000 0.759 87 G HN -0.478 7.653 8.290 0.041 0.184 0.501 88 V N 0.278 120.206 119.914 0.024 0.000 2.628 88 V HA 0.684 nan 4.120 nan 0.000 0.306 88 V C -1.180 174.883 176.094 -0.050 0.000 1.045 88 V CA -1.574 60.707 62.300 -0.032 0.000 0.905 88 V CB 2.035 33.819 31.823 -0.066 0.000 0.997 88 V HN -0.513 7.712 8.190 0.058 0.000 0.436 89 S N 4.698 120.338 115.700 -0.100 0.000 2.599 89 S HA 0.646 nan 4.470 nan 0.000 0.294 89 S C -1.211 173.277 174.600 -0.186 0.000 1.094 89 S CA -1.801 56.340 58.200 -0.097 0.000 0.931 89 S CB 3.503 66.676 63.200 -0.044 0.000 1.093 89 S HN 0.284 8.530 8.310 -0.106 0.000 0.488 90 I N 0.374 120.824 120.570 -0.200 0.000 2.441 90 I HA 0.563 nan 4.170 nan 0.000 0.295 90 I C -1.399 174.513 176.117 -0.340 0.000 0.994 90 I CA -1.140 59.942 61.300 -0.362 0.000 1.144 90 I CB 1.896 39.582 38.000 -0.522 0.000 1.314 90 I HN 1.003 9.140 8.210 -0.123 0.000 0.445 91 R N 3.480 123.770 120.500 -0.350 0.000 2.295 91 R HA 0.629 nan 4.340 nan 0.000 0.324 91 R C -1.202 174.895 176.300 -0.340 0.000 0.968 91 R CA -3.166 52.791 56.100 -0.238 0.000 0.837 91 R CB 0.625 30.863 30.300 -0.103 0.000 1.133 91 R HN 0.736 8.813 8.270 -0.320 0.000 0.450 92 F N 4.942 124.909 119.950 0.028 0.000 2.334 92 F HA 0.372 nan 4.527 nan 0.000 0.365 92 F C 0.538 176.353 175.800 0.026 0.000 1.124 92 F CA -0.449 57.572 58.000 0.033 0.000 1.166 92 F CB -0.917 38.104 39.000 0.035 0.000 1.355 92 F HN 0.629 8.993 8.300 0.107 0.000 0.532 93 I N 5.745 126.403 120.570 0.147 0.000 2.099 93 I HA -0.598 nan 4.170 nan 0.000 0.239 93 I C 2.140 178.311 176.117 0.092 0.000 1.066 93 I CA 4.402 65.755 61.300 0.087 0.000 1.324 93 I CB -0.064 37.970 38.000 0.056 0.000 1.037 93 I HN 0.812 9.092 8.210 0.116 0.000 0.401 94 D N -1.795 118.663 120.400 0.097 0.000 2.312 94 D HA -0.134 nan 4.640 nan 0.000 0.211 94 D C 0.926 177.268 176.300 0.069 0.000 0.964 94 D CA 2.345 56.387 54.000 0.070 0.000 0.877 94 D CB -0.576 40.259 40.800 0.058 0.000 0.924 94 D HN 0.162 8.493 8.370 0.111 0.106 0.515 95 D N -3.227 117.232 120.400 0.099 0.000 2.350 95 D HA 0.035 nan 4.640 nan 0.000 0.213 95 D C 1.203 177.544 176.300 0.068 0.000 1.031 95 D CA 0.130 54.170 54.000 0.066 0.000 0.861 95 D CB 0.648 41.469 40.800 0.035 0.000 0.926 95 D HN -0.863 7.548 8.370 0.149 0.049 0.520 96 G N -0.354 108.498 108.800 0.088 0.000 2.148 96 G HA2 -0.381 nan 3.960 nan 0.000 0.254 96 G HA3 -0.381 nan 3.960 nan 0.000 0.254 96 G C -0.651 174.305 174.900 0.093 0.000 0.981 96 G CA 0.604 45.748 45.100 0.074 0.000 0.670 96 G HN -0.458 7.837 8.290 0.098 0.054 0.528 97 I N 0.331 120.992 120.570 0.153 0.000 2.460 97 I HA 0.197 nan 4.170 nan 0.000 0.298 97 I C -1.758 174.502 176.117 0.238 0.000 0.989 97 I CA -1.091 60.320 61.300 0.186 0.000 1.173 97 I CB 2.221 40.334 38.000 0.188 0.000 1.338 97 I HN -0.753 7.543 8.210 0.195 0.031 0.456 98 S N 3.086 118.887 115.700 0.168 0.000 2.570 98 S HA 0.641 nan 4.470 nan 0.000 0.286 98 S C 0.082 174.752 174.600 0.117 0.000 1.099 98 S CA -2.295 55.972 58.200 0.112 0.000 0.913 98 S CB 2.110 65.343 63.200 0.054 0.000 1.085 98 S HN -0.193 8.200 8.310 0.138 0.000 0.480 99 T N -1.274 113.329 114.554 0.081 0.000 3.163 99 T HA 0.316 nan 4.350 nan 0.000 0.252 99 T C 0.287 175.015 174.700 0.047 0.000 1.056 99 T CA -0.860 61.291 62.100 0.085 0.000 0.947 99 T CB -0.084 68.843 68.868 0.098 0.000 1.016 99 T HN 0.472 8.727 8.240 0.025 0.000 0.554 100 D N 2.172 122.591 120.400 0.032 0.000 2.371 100 D HA -0.094 nan 4.640 nan 0.000 0.256 100 D C 1.099 177.415 176.300 0.027 0.000 1.193 100 D CA 0.529 54.543 54.000 0.022 0.000 0.881 100 D CB 0.819 41.627 40.800 0.014 0.000 1.143 100 D HN -0.548 7.763 8.370 0.033 0.079 0.473 101 G N 6.067 114.881 108.800 0.025 0.000 2.622 101 G HA2 -0.479 nan 3.960 nan 0.000 0.307 101 G HA3 -0.479 nan 3.960 nan 0.000 0.307 101 G C 1.012 175.928 174.900 0.026 0.000 1.226 101 G CA 1.110 46.224 45.100 0.023 0.000 0.997 101 G HN 0.034 8.338 8.290 0.024 0.000 0.551 102 E N 3.384 123.598 120.200 0.023 0.000 2.051 102 E HA -0.258 nan 4.350 nan 0.000 0.192 102 E C 1.493 178.110 176.600 0.029 0.000 0.991 102 E CA 2.209 58.623 56.400 0.023 0.000 0.799 102 E CB -0.503 29.209 29.700 0.019 0.000 0.748 102 E HN 0.273 8.645 8.360 0.021 0.000 0.449 103 M N -0.680 118.940 119.600 0.033 0.000 2.267 103 M HA -0.230 nan 4.480 nan 0.000 0.263 103 M C 1.771 178.103 176.300 0.053 0.000 1.063 103 M CA 3.550 58.875 55.300 0.042 0.000 1.090 103 M CB -0.302 32.326 32.600 0.047 0.000 1.392 103 M HN -0.251 8.057 8.290 0.031 0.000 0.422 104 G N -2.013 106.819 108.800 0.053 0.000 2.403 104 G HA2 -0.325 nan 3.960 nan 0.000 0.216 104 G HA3 -0.325 nan 3.960 nan 0.000 0.216 104 G C 0.861 175.792 174.900 0.052 0.000 1.154 104 G CA 1.741 46.879 45.100 0.062 0.000 0.784 104 G HN -0.474 7.728 8.290 0.045 0.115 0.538 105 K N 2.431 122.854 120.400 0.038 0.000 2.025 105 K HA -0.281 nan 4.320 nan 0.000 0.207 105 K C 2.313 178.929 176.600 0.027 0.000 1.049 105 K CA 2.795 59.100 56.287 0.030 0.000 0.933 105 K CB -0.475 32.038 32.500 0.023 0.000 0.714 105 K HN -0.433 7.749 8.250 0.035 0.089 0.438 106 M N -0.692 118.924 119.600 0.027 0.000 2.110 106 M HA -0.380 nan 4.480 nan 0.000 0.257 106 M C 2.393 178.707 176.300 0.023 0.000 1.071 106 M CA 3.320 58.634 55.300 0.023 0.000 1.096 106 M CB -0.768 31.846 32.600 0.024 0.000 1.300 106 M HN -0.003 8.304 8.290 0.028 0.000 0.411 107 V N -1.165 118.770 119.914 0.035 0.000 2.380 107 V HA -0.404 nan 4.120 nan 0.000 0.251 107 V C 2.170 178.283 176.094 0.030 0.000 1.063 107 V CA 4.597 66.919 62.300 0.036 0.000 1.055 107 V CB -1.146 30.720 31.823 0.072 0.000 0.657 107 V HN -0.091 8.125 8.190 0.043 0.000 0.455 108 V N -1.077 118.858 119.914 0.036 0.000 2.323 108 V HA -0.428 nan 4.120 nan 0.000 0.244 108 V C 2.095 178.198 176.094 0.015 0.000 1.041 108 V CA 4.850 67.167 62.300 0.028 0.000 1.025 108 V CB -0.902 30.939 31.823 0.030 0.000 0.656 108 V HN -0.282 7.926 8.190 0.042 0.007 0.451 109 T N 3.055 117.618 114.554 0.014 0.000 2.684 109 T HA -0.388 nan 4.350 nan 0.000 0.267 109 T C 1.900 176.603 174.700 0.004 0.000 1.036 109 T CA 5.019 67.124 62.100 0.008 0.000 1.148 109 T CB -0.458 68.416 68.868 0.009 0.000 0.863 109 T HN 0.176 8.427 8.240 0.018 0.000 0.436 110 I N 0.739 121.311 120.570 0.004 0.000 2.406 110 I HA -0.363 nan 4.170 nan 0.000 0.249 110 I C 1.463 177.576 176.117 -0.007 0.000 1.122 110 I CA 3.978 65.276 61.300 -0.002 0.000 1.431 110 I CB -0.021 37.976 38.000 -0.005 0.000 1.087 110 I HN 0.251 8.465 8.210 0.007 0.000 0.424 111 L N -0.568 120.652 121.223 -0.006 0.000 2.141 111 L HA -0.440 nan 4.340 nan 0.000 0.209 111 L C 2.157 179.023 176.870 -0.006 0.000 1.094 111 L CA 3.411 58.245 54.840 -0.010 0.000 0.763 111 L CB -0.599 41.455 42.059 -0.009 0.000 0.908 111 L HN 0.037 8.266 8.230 -0.001 0.000 0.437 112 S N 0.113 115.812 115.700 -0.002 0.000 2.368 112 S HA -0.396 nan 4.470 nan 0.000 0.225 112 S C 1.715 176.313 174.600 -0.005 0.000 1.030 112 S CA 4.403 62.602 58.200 -0.003 0.000 0.999 112 S CB -0.630 62.570 63.200 -0.001 0.000 0.844 112 S HN 0.256 8.566 8.310 0.001 0.000 0.459 113 A N 0.898 123.715 122.820 -0.004 0.000 1.933 113 A HA -0.162 nan 4.320 nan 0.000 0.218 113 A C 2.091 179.671 177.584 -0.007 0.000 1.175 113 A CA 2.971 55.005 52.037 -0.005 0.000 0.628 113 A CB -0.690 18.307 19.000 -0.004 0.000 0.814 113 A HN -0.571 7.577 8.150 -0.003 0.000 0.444 114 V N -1.075 118.833 119.914 -0.009 0.000 2.453 114 V HA -0.375 nan 4.120 nan 0.000 0.247 114 V C 1.860 177.948 176.094 -0.010 0.000 1.048 114 V CA 3.710 66.003 62.300 -0.011 0.000 1.049 114 V CB -1.098 30.716 31.823 -0.015 0.000 0.672 114 V HN -0.182 7.930 8.190 -0.009 0.072 0.457 115 A N -2.211 120.604 122.820 -0.009 0.000 1.933 115 A HA -0.391 nan 4.320 nan 0.000 0.218 115 A C 1.803 179.382 177.584 -0.007 0.000 1.175 115 A CA 3.281 55.313 52.037 -0.008 0.000 0.628 115 A CB -0.735 18.260 19.000 -0.008 0.000 0.814 115 A HN 0.402 8.346 8.150 -0.009 0.201 0.444 116 Q N -1.884 117.912 119.800 -0.007 0.000 2.050 116 Q HA -0.311 nan 4.340 nan 0.000 0.202 116 Q C 1.912 177.909 176.000 -0.006 0.000 0.980 116 Q CA 2.618 58.417 55.803 -0.006 0.000 0.840 116 Q CB -0.866 27.869 28.738 -0.005 0.000 0.898 116 Q HN -0.090 8.176 8.270 -0.007 0.000 0.424 117 A N -0.492 122.325 122.820 -0.006 0.000 1.903 117 A HA -0.462 nan 4.320 nan 0.000 0.219 117 A C 2.496 180.077 177.584 -0.006 0.000 1.191 117 A CA 3.231 55.264 52.037 -0.006 0.000 0.638 117 A CB -0.904 18.092 19.000 -0.006 0.000 0.823 117 A HN -0.453 7.693 8.150 -0.006 0.000 0.451 118 E N -2.294 117.903 120.200 -0.006 0.000 2.106 118 E HA -0.387 nan 4.350 nan 0.000 0.192 118 E C 2.437 179.034 176.600 -0.005 0.000 0.984 118 E CA 2.891 59.288 56.400 -0.006 0.000 0.806 118 E CB -0.191 29.505 29.700 -0.006 0.000 0.750 118 E HN -0.526 7.744 8.360 -0.007 0.085 0.458 119 R N -0.333 120.164 120.500 -0.006 0.000 2.115 119 R HA -0.280 nan 4.340 nan 0.000 0.230 119 R C 2.388 178.685 176.300 -0.005 0.000 1.111 119 R CA 2.675 58.772 56.100 -0.005 0.000 0.976 119 R CB -0.151 30.145 30.300 -0.006 0.000 0.870 119 R HN -0.386 7.880 8.270 -0.006 0.000 0.445 120 Q N -2.354 117.443 119.800 -0.005 0.000 2.119 120 Q HA -0.222 nan 4.340 nan 0.000 0.201 120 Q C 2.170 178.168 176.000 -0.004 0.000 0.972 120 Q CA 2.456 58.257 55.803 -0.004 0.000 0.847 120 Q CB 0.180 28.916 28.738 -0.004 0.000 0.903 120 Q HN -0.262 7.931 8.270 -0.005 0.074 0.433 121 R N -1.570 118.928 120.500 -0.004 0.000 2.096 121 R HA -0.118 nan 4.340 nan 0.000 0.235 121 R C 0.774 177.072 176.300 -0.003 0.000 1.127 121 R CA 1.373 57.471 56.100 -0.003 0.000 0.968 121 R CB 0.042 30.340 30.300 -0.003 0.000 0.861 121 R HN -0.250 7.835 8.270 -0.004 0.183 0.440 122 I N 0.000 120.568 120.570 -0.003 0.000 2.984 122 I HA 0.000 nan 4.170 nan 0.000 0.288 122 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 122 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 122 I HN 0.000 8.107 8.210 -0.004 0.101 0.494