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 2qsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTVVLIVDDH HLIRAGAKNL LEGAFSGMRV EGAETVSDAL AFLEADNTVD DATA SEQUENCE LILLDVXXXX XXAIDGLVRL KRFDPSNAVA LIXXXXXHEL IRAALEAGAD DATA SEQUENCE GFIPKSADPQ VLIHAVSLIL EGEIFLPRSY L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.869 176.870 -0.001 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 T N 3.291 117.838 114.554 -0.012 0.000 2.832 2 T HA 0.651 5.002 4.350 0.000 0.000 0.296 2 T C -0.357 174.311 174.700 -0.054 0.000 0.968 2 T CA -0.330 61.745 62.100 -0.041 0.000 1.107 2 T CB 1.087 69.908 68.868 -0.078 0.000 0.916 2 T HN 0.321 nan 8.240 nan 0.000 0.517 3 V N 4.244 124.131 119.914 -0.045 0.000 2.444 3 V HA 0.425 4.546 4.120 0.000 0.000 0.294 3 V C -0.251 175.813 176.094 -0.051 0.000 1.022 3 V CA -0.778 61.504 62.300 -0.030 0.000 0.850 3 V CB 1.762 33.599 31.823 0.023 0.000 0.992 3 V HN 0.708 nan 8.190 nan 0.000 0.426 4 V N 5.998 125.861 119.914 -0.085 0.000 2.417 4 V HA 0.481 4.601 4.120 0.000 0.000 0.291 4 V C -0.411 175.624 176.094 -0.099 0.000 1.024 4 V CA -0.665 61.574 62.300 -0.102 0.000 0.861 4 V CB 1.830 33.559 31.823 -0.156 0.000 0.985 4 V HN 0.684 nan 8.190 nan 0.000 0.436 5 L N 6.542 127.711 121.223 -0.091 0.000 2.265 5 L HA 0.626 4.967 4.340 0.000 0.000 0.289 5 L C -0.489 176.295 176.870 -0.143 0.000 1.033 5 L CA 0.111 54.862 54.840 -0.147 0.000 0.814 5 L CB 1.020 42.997 42.059 -0.136 0.000 1.203 5 L HN 0.683 nan 8.230 nan 0.000 0.423 6 I N 5.766 126.239 120.570 -0.162 0.000 2.331 6 I HA 0.472 4.643 4.170 0.000 0.000 0.292 6 I C -1.011 175.021 176.117 -0.142 0.000 0.998 6 I CA -0.465 60.753 61.300 -0.138 0.000 1.267 6 I CB 1.229 39.153 38.000 -0.127 0.000 1.386 6 I HN 0.413 nan 8.210 nan 0.000 0.476 7 V N 7.504 127.349 119.914 -0.115 0.000 2.284 7 V HA 0.514 4.635 4.120 0.000 0.000 0.274 7 V C -0.526 175.520 176.094 -0.079 0.000 1.023 7 V CA -0.423 61.815 62.300 -0.103 0.000 0.808 7 V CB 0.679 32.447 31.823 -0.091 0.000 1.035 7 V HN 0.730 nan 8.190 nan 0.000 0.445 8 D N 2.898 123.256 120.400 -0.070 0.000 2.803 8 D HA 0.163 4.803 4.640 0.000 0.000 0.218 8 D C -0.506 175.774 176.300 -0.032 0.000 1.245 8 D CA -0.302 53.675 54.000 -0.038 0.000 0.821 8 D CB 2.920 43.704 40.800 -0.028 0.000 1.626 8 D HN 0.557 nan 8.370 nan 0.000 0.487 9 D N 0.735 121.124 120.400 -0.018 0.000 2.328 9 D HA 0.016 4.656 4.640 0.000 0.000 0.226 9 D C -0.239 175.934 176.300 -0.211 0.000 1.066 9 D CA 0.361 54.302 54.000 -0.098 0.000 0.861 9 D CB -0.203 40.524 40.800 -0.121 0.000 0.912 9 D HN 0.244 nan 8.370 nan 0.000 0.521 10 H N -0.369 118.693 119.070 -0.013 0.000 2.505 10 H HA 0.177 4.733 4.556 0.001 0.000 0.338 10 H C 0.981 176.317 175.328 0.013 0.000 1.057 10 H CA -0.633 55.421 56.048 0.010 0.000 1.202 10 H CB 1.400 31.163 29.762 0.002 0.000 1.466 10 H HN -0.032 nan 8.280 nan 0.000 0.499 11 H N 3.192 122.286 119.070 0.041 0.000 2.352 11 H HA -0.144 4.412 4.556 0.000 0.000 0.299 11 H C 1.801 177.146 175.328 0.028 0.000 1.097 11 H CA 1.665 57.720 56.048 0.012 0.000 1.311 11 H CB 0.346 30.106 29.762 -0.003 0.000 1.377 11 H HN 0.552 nan 8.280 nan 0.000 0.504 12 L N 1.200 122.518 121.223 0.158 0.000 2.043 12 L HA -0.215 4.125 4.340 0.000 0.000 0.212 12 L C 2.407 179.262 176.870 -0.025 0.000 1.075 12 L CA 1.355 56.241 54.840 0.076 0.000 0.752 12 L CB -0.805 41.308 42.059 0.090 0.000 0.891 12 L HN 0.265 nan 8.230 nan 0.000 0.432 13 I N -0.583 119.982 120.570 -0.008 0.000 2.202 13 I HA -0.232 3.938 4.170 0.000 0.000 0.242 13 I C 2.661 178.724 176.117 -0.091 0.000 1.091 13 I CA 1.329 62.605 61.300 -0.040 0.000 1.368 13 I CB -1.255 36.739 38.000 -0.009 0.000 1.058 13 I HN 0.345 nan 8.210 nan 0.000 0.410 14 R N 0.817 121.238 120.500 -0.131 0.000 2.081 14 R HA -0.081 4.259 4.340 0.000 0.000 0.235 14 R C 2.333 178.501 176.300 -0.220 0.000 1.131 14 R CA 1.533 57.527 56.100 -0.176 0.000 0.960 14 R CB -0.416 29.767 30.300 -0.195 0.000 0.856 14 R HN 0.351 nan 8.270 nan 0.000 0.436 15 A N 0.860 123.483 122.820 -0.329 0.000 1.929 15 A HA -0.020 4.300 4.320 0.000 0.000 0.216 15 A C 2.389 179.894 177.584 -0.132 0.000 1.176 15 A CA 1.512 53.383 52.037 -0.276 0.000 0.628 15 A CB -0.929 17.843 19.000 -0.380 0.000 0.816 15 A HN 0.445 nan 8.150 nan 0.000 0.444 16 G N -0.264 108.474 108.800 -0.104 0.000 2.421 16 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 16 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 16 G C 1.757 176.621 174.900 -0.059 0.000 1.171 16 G CA 1.476 46.540 45.100 -0.060 0.000 0.775 16 G HN 0.766 nan 8.290 nan 0.000 0.543 17 A N 0.726 123.501 122.820 -0.075 0.000 1.902 17 A HA -0.024 4.296 4.320 0.000 0.000 0.217 17 A C 2.217 179.759 177.584 -0.069 0.000 1.181 17 A CA 2.174 54.168 52.037 -0.071 0.000 0.623 17 A CB -0.449 18.498 19.000 -0.088 0.000 0.818 17 A HN 0.424 nan 8.150 nan 0.000 0.443 18 K N -0.471 119.878 120.400 -0.084 0.000 2.026 18 K HA -0.211 4.109 4.320 0.000 0.000 0.208 18 K C 1.737 178.313 176.600 -0.041 0.000 1.048 18 K CA 1.736 57.979 56.287 -0.073 0.000 0.929 18 K CB -0.232 32.215 32.500 -0.088 0.000 0.713 18 K HN 0.420 nan 8.250 nan 0.000 0.439 19 N N 1.137 119.814 118.700 -0.037 0.000 2.080 19 N HA -0.163 4.577 4.740 0.000 0.000 0.189 19 N C 1.790 177.298 175.510 -0.002 0.000 1.036 19 N CA 0.960 53.999 53.050 -0.017 0.000 0.846 19 N CB -0.515 37.962 38.487 -0.017 0.000 1.015 19 N HN 0.118 nan 8.380 nan 0.000 0.423 20 L N 1.249 122.469 121.223 -0.006 0.000 1.990 20 L HA -0.107 4.234 4.340 0.000 0.000 0.213 20 L C 2.034 178.937 176.870 0.054 0.000 1.072 20 L CA 1.543 56.390 54.840 0.011 0.000 0.755 20 L CB -0.630 41.428 42.059 -0.002 0.000 0.889 20 L HN 0.146 nan 8.230 nan 0.000 0.432 21 L N -1.282 119.974 121.223 0.054 0.000 2.109 21 L HA -0.126 4.214 4.340 0.000 0.000 0.207 21 L C 2.437 179.408 176.870 0.169 0.000 1.086 21 L CA 1.028 55.947 54.840 0.131 0.000 0.760 21 L CB -0.552 41.473 42.059 -0.056 0.000 0.910 21 L HN 0.346 nan 8.230 nan 0.000 0.437 22 E N 0.150 120.388 120.200 0.063 0.000 2.208 22 E HA -0.116 4.234 4.350 0.000 0.000 0.193 22 E C 2.192 178.838 176.600 0.078 0.000 0.988 22 E CA 0.869 57.305 56.400 0.061 0.000 0.828 22 E CB -0.121 29.589 29.700 0.016 0.000 0.763 22 E HN 0.529 nan 8.360 nan 0.000 0.478 23 G N 0.881 109.717 108.800 0.060 0.000 2.448 23 G HA2 -0.133 3.828 3.960 0.000 0.000 0.218 23 G HA3 -0.133 3.828 3.960 0.000 0.000 0.218 23 G C 1.534 176.445 174.900 0.018 0.000 1.135 23 G CA 0.674 45.793 45.100 0.032 0.000 0.784 23 G HN 0.303 nan 8.290 nan 0.000 0.543 24 A N -0.615 122.229 122.820 0.040 0.000 2.095 24 A HA 0.588 4.908 4.320 0.000 0.000 0.212 24 A C 0.275 177.709 177.584 -0.249 0.000 1.162 24 A CA -0.033 51.932 52.037 -0.121 0.000 0.753 24 A CB 0.111 18.991 19.000 -0.201 0.000 0.840 24 A HN 0.189 nan 8.150 nan 0.000 0.468 25 F N -0.448 119.470 119.950 -0.053 0.000 2.495 25 F HA 0.325 4.852 4.527 0.000 0.000 0.327 25 F C 1.611 177.393 175.800 -0.029 0.000 1.103 25 F CA -0.060 57.914 58.000 -0.044 0.000 0.949 25 F CB 2.073 41.044 39.000 -0.048 0.000 1.142 25 F HN 0.126 nan 8.300 nan 0.000 0.457 26 S N 1.307 117.089 115.700 0.136 0.000 2.345 26 S HA -0.016 4.454 4.470 0.000 0.000 0.219 26 S C 1.601 176.247 174.600 0.077 0.000 1.031 26 S CA 0.772 59.018 58.200 0.077 0.000 0.984 26 S CB -0.595 62.630 63.200 0.042 0.000 0.874 26 S HN 0.795 nan 8.310 nan 0.000 0.451 27 G N 1.376 110.227 108.800 0.086 0.000 3.782 27 G HA2 0.510 4.470 3.960 0.000 0.000 0.288 27 G HA3 0.510 4.470 3.960 0.000 0.000 0.288 27 G C -0.292 174.629 174.900 0.036 0.000 1.300 27 G CA -0.500 44.632 45.100 0.052 0.000 1.261 27 G HN 0.419 nan 8.290 nan 0.000 0.591 28 M N 0.819 120.444 119.600 0.042 0.000 2.205 28 M HA 0.573 5.053 4.480 0.000 0.000 0.344 28 M C -0.307 175.980 176.300 -0.022 0.000 1.085 28 M CA -0.973 54.317 55.300 -0.016 0.000 1.001 28 M CB 1.219 33.804 32.600 -0.025 0.000 1.626 28 M HN 0.097 nan 8.290 nan 0.000 0.442 29 R N 3.978 124.452 120.500 -0.042 0.000 2.437 29 R HA 0.756 5.096 4.340 0.000 0.000 0.310 29 R C -1.995 174.269 176.300 -0.060 0.000 0.955 29 R CA -0.634 55.445 56.100 -0.035 0.000 0.851 29 R CB 1.409 31.702 30.300 -0.012 0.000 1.161 29 R HN 0.662 nan 8.270 nan 0.000 0.446 30 V N 4.444 124.319 119.914 -0.066 0.000 2.384 30 V HA 0.341 4.461 4.120 0.000 0.000 0.287 30 V C -0.374 175.660 176.094 -0.099 0.000 1.020 30 V CA -0.614 61.630 62.300 -0.093 0.000 0.850 30 V CB 1.530 33.291 31.823 -0.104 0.000 0.987 30 V HN 0.842 nan 8.190 nan 0.000 0.436 31 E N 2.445 122.565 120.200 -0.132 0.000 2.235 31 E HA 0.754 5.105 4.350 0.000 0.000 0.265 31 E C -0.003 176.438 176.600 -0.265 0.000 0.940 31 E CA -0.701 55.580 56.400 -0.197 0.000 0.819 31 E CB 2.334 31.891 29.700 -0.239 0.000 1.206 31 E HN 0.785 nan 8.360 nan 0.000 0.409 32 G N -0.113 108.517 108.800 -0.284 0.000 2.482 32 G HA2 0.686 4.647 3.960 0.000 0.000 0.317 32 G HA3 0.686 4.647 3.960 0.000 0.000 0.317 32 G C -1.370 173.356 174.900 -0.290 0.000 1.241 32 G CA -0.513 44.439 45.100 -0.247 0.000 0.967 32 G HN 0.512 nan 8.290 nan 0.000 0.482 33 A N 0.878 123.558 122.820 -0.233 0.000 2.556 33 A HA 0.766 5.086 4.320 0.000 0.000 0.294 33 A C 0.229 177.740 177.584 -0.121 0.000 1.091 33 A CA -0.548 51.378 52.037 -0.184 0.000 0.704 33 A CB 1.543 20.422 19.000 -0.201 0.000 1.300 33 A HN 0.598 nan 8.150 nan 0.000 0.406 34 E N -0.329 119.817 120.200 -0.090 0.000 2.340 34 E HA 0.094 4.444 4.350 0.000 0.000 0.198 34 E C 0.380 176.942 176.600 -0.064 0.000 0.961 34 E CA 1.106 57.462 56.400 -0.073 0.000 0.905 34 E CB 0.540 30.202 29.700 -0.063 0.000 0.884 34 E HN 0.809 nan 8.360 nan 0.000 0.491 35 T N -2.943 111.576 114.554 -0.060 0.000 2.901 35 T HA 0.274 4.624 4.350 0.000 0.000 0.293 35 T C 1.213 175.884 174.700 -0.049 0.000 1.084 35 T CA -0.791 61.281 62.100 -0.048 0.000 1.008 35 T CB 1.871 70.716 68.868 -0.037 0.000 1.170 35 T HN -0.234 nan 8.240 nan 0.000 0.509 36 V N 1.339 121.229 119.914 -0.040 0.000 2.278 36 V HA -0.200 3.920 4.120 0.000 0.000 0.251 36 V C 2.956 179.028 176.094 -0.037 0.000 1.062 36 V CA 2.651 64.929 62.300 -0.037 0.000 1.038 36 V CB -1.080 30.729 31.823 -0.024 0.000 0.646 36 V HN 1.073 nan 8.190 nan 0.000 0.447 37 S N -0.763 114.919 115.700 -0.029 0.000 2.368 37 S HA -0.222 4.249 4.470 0.000 0.000 0.225 37 S C 1.775 176.358 174.600 -0.028 0.000 1.030 37 S CA 1.688 59.874 58.200 -0.025 0.000 0.999 37 S CB -0.442 62.749 63.200 -0.016 0.000 0.844 37 S HN 0.656 nan 8.310 nan 0.000 0.459 38 D N 1.290 121.672 120.400 -0.029 0.000 2.144 38 D HA 0.011 4.651 4.640 0.000 0.000 0.199 38 D C 2.189 178.480 176.300 -0.014 0.000 0.984 38 D CA 1.211 55.198 54.000 -0.022 0.000 0.834 38 D CB -0.568 40.210 40.800 -0.036 0.000 0.955 38 D HN 0.481 nan 8.370 nan 0.000 0.465 39 A N 0.671 123.465 122.820 -0.043 0.000 1.902 39 A HA -0.128 4.192 4.320 0.000 0.000 0.217 39 A C 2.398 179.953 177.584 -0.047 0.000 1.181 39 A CA 0.929 52.943 52.037 -0.038 0.000 0.623 39 A CB -0.767 18.192 19.000 -0.068 0.000 0.818 39 A HN 0.205 nan 8.150 nan 0.000 0.443 40 L N -0.848 120.310 121.223 -0.109 0.000 2.093 40 L HA -0.169 4.171 4.340 0.000 0.000 0.208 40 L C 3.085 179.820 176.870 -0.224 0.000 1.085 40 L CA 0.985 55.681 54.840 -0.240 0.000 0.755 40 L CB -0.501 41.470 42.059 -0.148 0.000 0.904 40 L HN 0.433 nan 8.230 nan 0.000 0.435 41 A N -0.191 122.578 122.820 -0.084 0.000 1.902 41 A HA -0.270 4.050 4.320 0.000 0.000 0.217 41 A C 2.175 179.742 177.584 -0.028 0.000 1.181 41 A CA 1.501 53.513 52.037 -0.043 0.000 0.623 41 A CB -0.825 18.175 19.000 0.000 0.000 0.818 41 A HN 0.406 nan 8.150 nan 0.000 0.443 42 F N 0.656 120.525 119.950 -0.135 0.000 2.095 42 F HA -0.168 4.359 4.527 0.001 0.000 0.298 42 F C 1.886 177.600 175.800 -0.144 0.000 1.104 42 F CA 1.863 59.793 58.000 -0.115 0.000 1.232 42 F CB -0.318 38.619 39.000 -0.106 0.000 0.987 42 F HN 0.145 nan 8.300 nan 0.000 0.475 43 L N 0.177 121.262 121.223 -0.231 0.000 2.083 43 L HA -0.188 4.153 4.340 0.000 0.000 0.209 43 L C 2.477 179.156 176.870 -0.318 0.000 1.083 43 L CA 1.328 55.918 54.840 -0.418 0.000 0.752 43 L CB -0.810 40.794 42.059 -0.759 0.000 0.899 43 L HN 0.183 nan 8.230 nan 0.000 0.433 44 E N 0.683 120.721 120.200 -0.270 0.000 2.110 44 E HA -0.193 4.157 4.350 0.000 0.000 0.193 44 E C 1.884 178.484 176.600 -0.001 0.000 0.988 44 E CA 1.351 57.779 56.400 0.046 0.000 0.804 44 E CB -0.226 29.504 29.700 0.050 0.000 0.745 44 E HN 0.467 nan 8.360 nan 0.000 0.458 45 A N 1.537 124.292 122.820 -0.107 0.000 2.268 45 A HA -0.028 4.292 4.320 0.000 0.000 0.221 45 A C -0.234 177.263 177.584 -0.145 0.000 1.287 45 A CA 0.368 52.340 52.037 -0.110 0.000 0.902 45 A CB -0.181 18.744 19.000 -0.125 0.000 0.877 45 A HN 0.092 nan 8.150 nan 0.000 0.487 46 D N -1.026 119.302 120.400 -0.120 0.000 3.059 46 D HA -0.114 4.526 4.640 0.000 0.000 0.208 46 D C -0.700 175.494 176.300 -0.177 0.000 1.079 46 D CA 0.775 54.718 54.000 -0.094 0.000 0.986 46 D CB -1.892 38.870 40.800 -0.062 0.000 1.090 46 D HN 0.566 nan 8.370 nan 0.000 0.428 47 N N 1.595 120.071 118.700 -0.374 0.000 2.420 47 N HA 0.179 4.919 4.740 0.000 0.000 0.262 47 N C 0.443 175.788 175.510 -0.276 0.000 1.144 47 N CA 0.485 53.232 53.050 -0.506 0.000 0.952 47 N CB 0.961 38.621 38.487 -1.379 0.000 1.081 47 N HN 0.272 nan 8.380 nan 0.000 0.480 48 T N -1.449 113.042 114.554 -0.105 0.000 2.907 48 T HA 0.616 4.966 4.350 0.000 0.000 0.284 48 T C 0.415 175.142 174.700 0.045 0.000 1.004 48 T CA -0.786 61.308 62.100 -0.011 0.000 1.063 48 T CB 1.337 70.205 68.868 -0.001 0.000 0.992 48 T HN 0.225 nan 8.240 nan 0.000 0.483 49 V N -0.694 119.259 119.914 0.064 0.000 3.007 49 V HA 0.546 4.666 4.120 0.000 0.000 0.311 49 V C -0.329 175.785 176.094 0.033 0.000 1.120 49 V CA -0.918 61.422 62.300 0.066 0.000 0.980 49 V CB 2.277 34.160 31.823 0.099 0.000 1.033 49 V HN 0.820 nan 8.190 nan 0.000 0.429 50 D N 1.000 121.405 120.400 0.007 0.000 2.327 50 D HA 0.270 4.911 4.640 0.000 0.000 0.205 50 D C 0.016 176.308 176.300 -0.014 0.000 0.989 50 D CA 1.178 55.174 54.000 -0.007 0.000 0.873 50 D CB 1.333 42.117 40.800 -0.027 0.000 0.955 50 D HN 0.459 nan 8.370 nan 0.000 0.515 51 L N 0.325 121.535 121.223 -0.022 0.000 2.591 51 L HA 0.373 4.713 4.340 0.000 0.000 0.257 51 L C -2.016 174.834 176.870 -0.034 0.000 0.935 51 L CA -0.550 54.272 54.840 -0.031 0.000 0.873 51 L CB 2.136 44.157 42.059 -0.063 0.000 1.397 51 L HN -0.249 nan 8.230 nan 0.000 0.414 52 I N 5.047 125.600 120.570 -0.028 0.000 2.378 52 I HA 0.433 4.603 4.170 0.000 0.000 0.291 52 I C -0.743 175.339 176.117 -0.058 0.000 0.992 52 I CA -0.540 60.735 61.300 -0.041 0.000 1.154 52 I CB 1.572 39.558 38.000 -0.023 0.000 1.315 52 I HN 0.427 nan 8.210 nan 0.000 0.448 53 L N 7.012 128.188 121.223 -0.079 0.000 2.264 53 L HA 0.464 4.805 4.340 0.000 0.000 0.289 53 L C -0.694 176.120 176.870 -0.093 0.000 1.044 53 L CA -0.582 54.204 54.840 -0.089 0.000 0.807 53 L CB 1.358 43.359 42.059 -0.098 0.000 1.192 53 L HN 0.426 nan 8.230 nan 0.000 0.425 54 L N 3.421 124.585 121.223 -0.099 0.000 2.319 54 L HA 0.435 4.775 4.340 0.000 0.000 0.281 54 L C -0.285 176.517 176.870 -0.113 0.000 1.005 54 L CA -0.217 54.567 54.840 -0.093 0.000 0.828 54 L CB 1.470 43.484 42.059 -0.075 0.000 1.227 54 L HN 0.450 nan 8.230 nan 0.000 0.415 55 D N 2.912 123.257 120.400 -0.091 0.000 2.423 55 D HA 0.325 4.965 4.640 0.000 0.000 0.238 55 D C -0.093 176.161 176.300 -0.077 0.000 1.142 55 D CA 0.254 54.203 54.000 -0.084 0.000 0.884 55 D CB 1.129 41.901 40.800 -0.046 0.000 1.199 55 D HN 0.454 nan 8.370 nan 0.000 0.438 64 I N 1.690 122.274 120.570 0.023 0.000 2.716 64 I HA -0.041 4.130 4.170 0.000 0.000 0.259 64 I C 1.903 178.032 176.117 0.019 0.000 1.172 64 I CA 2.121 63.435 61.300 0.024 0.000 1.478 64 I CB -0.864 37.154 38.000 0.030 0.000 1.104 64 I HN 0.564 nan 8.210 nan 0.000 0.439 65 D N 1.145 121.555 120.400 0.017 0.000 2.178 65 D HA -0.133 4.507 4.640 0.000 0.000 0.201 65 D C 2.265 178.574 176.300 0.014 0.000 0.980 65 D CA 1.427 55.437 54.000 0.016 0.000 0.842 65 D CB -0.047 40.763 40.800 0.015 0.000 0.948 65 D HN 0.288 nan 8.370 nan 0.000 0.472 66 G N 0.524 109.328 108.800 0.008 0.000 2.459 66 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 66 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 66 G C 1.557 176.461 174.900 0.006 0.000 1.183 66 G CA 1.003 46.104 45.100 0.002 0.000 0.776 66 G HN 0.381 nan 8.290 nan 0.000 0.552 67 L N 0.801 122.027 121.223 0.005 0.000 2.042 67 L HA -0.056 4.284 4.340 0.000 0.000 0.210 67 L C 2.907 179.791 176.870 0.023 0.000 1.076 67 L CA 1.604 56.450 54.840 0.010 0.000 0.749 67 L CB -0.518 41.547 42.059 0.009 0.000 0.893 67 L HN 0.090 nan 8.230 nan 0.000 0.432 68 V N -0.096 119.833 119.914 0.024 0.000 2.343 68 V HA -0.265 3.855 4.120 0.000 0.000 0.247 68 V C 2.750 178.869 176.094 0.041 0.000 1.051 68 V CA 2.044 64.362 62.300 0.030 0.000 1.036 68 V CB -0.735 31.104 31.823 0.026 0.000 0.654 68 V HN 0.453 nan 8.190 nan 0.000 0.451 69 R N -0.397 120.127 120.500 0.039 0.000 2.083 69 R HA -0.116 4.225 4.340 0.000 0.000 0.237 69 R C 2.307 178.657 176.300 0.083 0.000 1.137 69 R CA 1.510 57.642 56.100 0.055 0.000 0.951 69 R CB -0.471 29.852 30.300 0.038 0.000 0.851 69 R HN 0.424 nan 8.270 nan 0.000 0.434 70 L N 0.614 121.874 121.223 0.062 0.000 2.093 70 L HA -0.170 4.170 4.340 0.000 0.000 0.208 70 L C 2.488 179.433 176.870 0.125 0.000 1.085 70 L CA 1.116 56.002 54.840 0.078 0.000 0.755 70 L CB -0.298 41.779 42.059 0.031 0.000 0.904 70 L HN 0.059 nan 8.230 nan 0.000 0.435 71 K N 0.077 120.529 120.400 0.086 0.000 2.001 71 K HA -0.151 4.169 4.320 0.000 0.000 0.208 71 K C 2.109 178.757 176.600 0.080 0.000 1.048 71 K CA 1.056 57.389 56.287 0.077 0.000 0.932 71 K CB -0.363 32.165 32.500 0.047 0.000 0.715 71 K HN 0.172 nan 8.250 nan 0.000 0.437 72 R N 0.013 120.558 120.500 0.074 0.000 2.134 72 R HA -0.212 4.128 4.340 0.000 0.000 0.248 72 R C 2.314 178.655 176.300 0.068 0.000 1.143 72 R CA 1.966 58.102 56.100 0.060 0.000 0.957 72 R CB -0.504 29.833 30.300 0.063 0.000 0.867 72 R HN 0.160 nan 8.270 nan 0.000 0.441 73 F N 0.354 120.306 119.950 0.004 0.000 2.126 73 F HA -0.192 4.335 4.527 0.001 0.000 0.299 73 F C 0.181 175.982 175.800 0.001 0.000 1.096 73 F CA 1.719 59.721 58.000 0.003 0.000 1.255 73 F CB 0.235 39.239 39.000 0.007 0.000 0.997 73 F HN 0.014 nan 8.300 nan 0.000 0.479 74 D N -1.545 118.902 120.400 0.077 0.000 2.362 74 D HA 0.173 4.814 4.640 0.000 0.000 0.228 74 D C -2.465 173.871 176.300 0.061 0.000 1.326 74 D CA -1.267 52.735 54.000 0.004 0.000 0.927 74 D CB 0.983 41.837 40.800 0.090 0.000 1.501 74 D HN -0.138 nan 8.370 nan 0.000 0.519 75 P HA -0.024 nan 4.420 nan 0.000 0.234 75 P C 1.208 178.524 177.300 0.027 0.000 1.167 75 P CA 0.556 63.672 63.100 0.028 0.000 0.763 75 P CB 0.204 31.911 31.700 0.011 0.000 0.835 76 S N -1.832 113.882 115.700 0.024 0.000 2.561 76 S HA -0.006 4.464 4.470 0.000 0.000 0.225 76 S C 0.671 175.293 174.600 0.036 0.000 0.977 76 S CA -0.164 58.050 58.200 0.023 0.000 0.926 76 S CB -1.235 61.973 63.200 0.013 0.000 0.769 76 S HN 0.151 nan 8.310 nan 0.000 0.533 77 N N 2.073 120.805 118.700 0.053 0.000 2.434 77 N HA 0.558 5.299 4.740 0.000 0.000 0.272 77 N C -0.460 175.073 175.510 0.039 0.000 1.040 77 N CA -0.157 52.925 53.050 0.053 0.000 0.956 77 N CB 1.195 39.729 38.487 0.079 0.000 1.108 77 N HN 0.396 nan 8.380 nan 0.000 0.481 78 A N 2.215 125.051 122.820 0.026 0.000 2.520 78 A HA 0.250 4.570 4.320 0.000 0.000 0.245 78 A C -0.144 177.448 177.584 0.013 0.000 1.072 78 A CA -0.026 52.023 52.037 0.020 0.000 0.761 78 A CB 0.158 19.166 19.000 0.014 0.000 1.004 78 A HN 0.468 nan 8.150 nan 0.000 0.499 79 V N 2.066 121.987 119.914 0.012 0.000 2.525 79 V HA 0.652 4.772 4.120 0.000 0.000 0.299 79 V C 0.285 176.375 176.094 -0.006 0.000 1.034 79 V CA -0.103 62.196 62.300 -0.001 0.000 0.863 79 V CB 1.336 33.162 31.823 0.005 0.000 0.999 79 V HN 1.262 nan 8.190 nan 0.000 0.423 80 A N 5.525 128.330 122.820 -0.025 0.000 2.350 80 A HA 0.894 5.215 4.320 0.000 0.000 0.324 80 A C -0.695 176.830 177.584 -0.099 0.000 1.118 80 A CA -0.644 51.374 52.037 -0.032 0.000 0.783 80 A CB 1.068 20.064 19.000 -0.006 0.000 1.236 80 A HN 0.794 nan 8.150 nan 0.000 0.457 81 L N 2.794 123.911 121.223 -0.176 0.000 2.395 81 L HA 0.538 4.878 4.340 0.000 0.000 0.269 81 L C 0.157 176.756 176.870 -0.452 0.000 1.133 81 L CA -0.206 54.423 54.840 -0.352 0.000 0.812 81 L CB 0.744 42.473 42.059 -0.550 0.000 1.125 81 L HN 0.778 nan 8.230 nan 0.000 0.452 89 E N 1.845 122.130 120.200 0.140 0.000 2.047 89 E HA -0.047 4.303 4.350 0.000 0.000 0.191 89 E C 2.303 178.899 176.600 -0.007 0.000 0.987 89 E CA 1.374 57.826 56.400 0.086 0.000 0.799 89 E CB -0.388 29.371 29.700 0.099 0.000 0.752 89 E HN 0.400 nan 8.360 nan 0.000 0.449 90 L N 0.464 121.679 121.223 -0.014 0.000 1.971 90 L HA -0.180 4.160 4.340 0.000 0.000 0.215 90 L C 2.401 179.219 176.870 -0.087 0.000 1.072 90 L CA 1.690 56.531 54.840 0.002 0.000 0.758 90 L CB -0.506 41.602 42.059 0.081 0.000 0.889 90 L HN 0.226 nan 8.230 nan 0.000 0.433 91 I N -1.044 119.305 120.570 -0.367 0.000 2.151 91 I HA -0.392 3.778 4.170 0.000 0.000 0.243 91 I C 2.744 178.579 176.117 -0.471 0.000 1.080 91 I CA 1.700 62.592 61.300 -0.681 0.000 1.339 91 I CB -0.564 36.662 38.000 -1.290 0.000 1.039 91 I HN 0.353 nan 8.210 nan 0.000 0.409 92 R N 1.154 121.453 120.500 -0.335 0.000 2.073 92 R HA -0.187 4.153 4.340 0.000 0.000 0.234 92 R C 2.419 178.680 176.300 -0.066 0.000 1.134 92 R CA 1.744 57.763 56.100 -0.134 0.000 0.952 92 R CB -0.278 29.992 30.300 -0.050 0.000 0.850 92 R HN 0.372 nan 8.270 nan 0.000 0.433 93 A N 0.855 123.650 122.820 -0.043 0.000 1.883 93 A HA -0.149 4.172 4.320 0.000 0.000 0.217 93 A C 2.383 179.967 177.584 -0.000 0.000 1.186 93 A CA 1.875 53.909 52.037 -0.005 0.000 0.624 93 A CB -0.831 18.177 19.000 0.013 0.000 0.822 93 A HN 0.555 nan 8.150 nan 0.000 0.444 94 A N -0.190 122.632 122.820 0.003 0.000 1.865 94 A HA -0.118 4.202 4.320 0.000 0.000 0.217 94 A C 2.190 179.779 177.584 0.008 0.000 1.191 94 A CA 1.682 53.738 52.037 0.032 0.000 0.623 94 A CB -0.742 18.324 19.000 0.111 0.000 0.826 94 A HN 0.492 nan 8.150 nan 0.000 0.444 95 L N -0.469 120.735 121.223 -0.032 0.000 2.083 95 L HA -0.226 4.114 4.340 0.000 0.000 0.209 95 L C 2.597 179.466 176.870 -0.002 0.000 1.083 95 L CA 1.701 56.526 54.840 -0.026 0.000 0.752 95 L CB -0.698 41.325 42.059 -0.060 0.000 0.899 95 L HN 0.497 nan 8.230 nan 0.000 0.433 96 E N 0.373 120.572 120.200 -0.000 0.000 2.153 96 E HA -0.186 4.164 4.350 0.000 0.000 0.194 96 E C 2.060 178.667 176.600 0.013 0.000 0.988 96 E CA 1.153 57.558 56.400 0.010 0.000 0.811 96 E CB -0.190 29.517 29.700 0.012 0.000 0.746 96 E HN 0.515 nan 8.360 nan 0.000 0.466 97 A N 0.550 123.378 122.820 0.014 0.000 2.238 97 A HA 0.262 4.582 4.320 0.000 0.000 0.208 97 A C 1.613 179.208 177.584 0.019 0.000 1.177 97 A CA 0.776 52.824 52.037 0.017 0.000 0.804 97 A CB -0.209 18.803 19.000 0.020 0.000 0.823 97 A HN 0.334 nan 8.150 nan 0.000 0.482 98 G N -1.997 106.813 108.800 0.017 0.000 2.131 98 G HA2 0.155 4.115 3.960 0.000 0.000 0.201 98 G HA3 0.155 4.115 3.960 0.000 0.000 0.201 98 G C 0.335 175.248 174.900 0.022 0.000 1.000 98 G CA 0.114 45.226 45.100 0.019 0.000 0.680 98 G HN 1.527 nan 8.290 nan 0.000 0.514 99 A N -0.006 122.827 122.820 0.022 0.000 2.498 99 A HA 0.518 4.839 4.320 0.000 0.000 0.239 99 A C 0.926 178.529 177.584 0.032 0.000 1.068 99 A CA 0.728 52.782 52.037 0.028 0.000 0.766 99 A CB 0.297 19.321 19.000 0.041 0.000 1.003 99 A HN 0.284 nan 8.150 nan 0.000 0.497 100 D N 0.961 121.383 120.400 0.036 0.000 2.368 100 D HA 0.346 4.986 4.640 0.000 0.000 0.218 100 D C 0.610 176.954 176.300 0.072 0.000 1.112 100 D CA 1.218 55.245 54.000 0.046 0.000 0.834 100 D CB 0.483 41.306 40.800 0.039 0.000 0.953 100 D HN 0.854 nan 8.370 nan 0.000 0.505 101 G N 0.650 109.500 108.800 0.083 0.000 2.328 101 G HA2 0.316 4.277 3.960 0.000 0.000 0.299 101 G HA3 0.316 4.277 3.960 0.000 0.000 0.299 101 G C -2.161 172.843 174.900 0.175 0.000 1.435 101 G CA -0.972 44.214 45.100 0.143 0.000 0.865 101 G HN 0.044 nan 8.290 nan 0.000 0.601 102 F N 0.838 120.826 119.950 0.063 0.000 2.787 102 F HA 0.647 5.174 4.527 0.000 0.000 0.340 102 F C -0.734 175.175 175.800 0.181 0.000 1.232 102 F CA -0.788 57.234 58.000 0.036 0.000 1.051 102 F CB 1.270 40.211 39.000 -0.099 0.000 1.330 102 F HN 0.396 nan 8.300 nan 0.000 0.522 103 I N 7.445 128.122 120.570 0.178 0.000 2.355 103 I HA 0.378 4.548 4.170 0.000 0.000 0.288 103 I C -2.284 173.930 176.117 0.162 0.000 0.999 103 I CA -2.164 59.307 61.300 0.285 0.000 1.163 103 I CB 1.490 39.544 38.000 0.091 0.000 1.316 103 I HN 0.354 nan 8.210 nan 0.000 0.454 104 P HA 0.053 nan 4.420 nan 0.000 0.266 104 P C 0.267 177.618 177.300 0.086 0.000 1.195 104 P CA -0.150 63.065 63.100 0.191 0.000 0.768 104 P CB 0.766 32.591 31.700 0.208 0.000 0.838 105 K N 1.099 121.527 120.400 0.047 0.000 2.288 105 K HA -0.073 4.247 4.320 0.000 0.000 0.201 105 K C 1.787 178.400 176.600 0.020 0.000 1.048 105 K CA 1.252 57.546 56.287 0.011 0.000 0.956 105 K CB -0.099 32.395 32.500 -0.011 0.000 0.746 105 K HN 0.528 nan 8.250 nan 0.000 0.461 106 S N 0.377 116.103 115.700 0.043 0.000 2.481 106 S HA 0.050 4.520 4.470 0.000 0.000 0.231 106 S C 0.873 175.500 174.600 0.045 0.000 0.996 106 S CA 0.076 58.300 58.200 0.041 0.000 0.942 106 S CB -0.096 63.136 63.200 0.052 0.000 0.768 106 S HN 0.199 nan 8.310 nan 0.000 0.520 107 A N 2.290 125.144 122.820 0.058 0.000 2.498 107 A HA 0.396 4.716 4.320 0.000 0.000 0.239 107 A C 0.231 177.831 177.584 0.027 0.000 1.068 107 A CA 0.008 52.079 52.037 0.058 0.000 0.766 107 A CB -0.264 18.780 19.000 0.073 0.000 1.003 107 A HN 0.719 nan 8.150 nan 0.000 0.497 108 D N 1.926 122.341 120.400 0.026 0.000 2.358 108 D HA 0.323 4.963 4.640 0.000 0.000 0.244 108 D C -1.823 174.479 176.300 0.003 0.000 1.163 108 D CA -1.127 52.882 54.000 0.015 0.000 0.945 108 D CB 0.514 41.327 40.800 0.021 0.000 1.152 108 D HN 0.158 nan 8.370 nan 0.000 0.451 109 P HA -0.241 nan 4.420 nan 0.000 0.218 109 P C 1.243 178.539 177.300 -0.008 0.000 1.154 109 P CA 1.468 64.564 63.100 -0.008 0.000 0.872 109 P CB 0.056 31.753 31.700 -0.005 0.000 0.790 110 Q N -0.853 118.959 119.800 0.020 0.000 2.079 110 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 110 Q C 2.233 178.293 176.000 0.100 0.000 0.974 110 Q CA 1.136 56.988 55.803 0.080 0.000 0.840 110 Q CB -1.153 27.649 28.738 0.106 0.000 0.898 110 Q HN 0.169 nan 8.270 nan 0.000 0.430 111 V N 1.495 121.420 119.914 0.019 0.000 2.287 111 V HA -0.266 3.854 4.120 0.000 0.000 0.248 111 V C 2.425 178.399 176.094 -0.200 0.000 1.053 111 V CA 1.689 63.936 62.300 -0.088 0.000 1.027 111 V CB -0.746 31.028 31.823 -0.082 0.000 0.646 111 V HN 0.252 nan 8.190 nan 0.000 0.447 112 L N -0.098 121.046 121.223 -0.131 0.000 2.012 112 L HA -0.164 4.176 4.340 0.000 0.000 0.210 112 L C 2.175 178.988 176.870 -0.095 0.000 1.073 112 L CA 1.943 56.705 54.840 -0.130 0.000 0.748 112 L CB -0.490 41.526 42.059 -0.071 0.000 0.891 112 L HN 0.224 nan 8.230 nan 0.000 0.431 113 I N -1.009 119.516 120.570 -0.075 0.000 2.226 113 I HA -0.311 3.859 4.170 0.000 0.000 0.245 113 I C 2.357 178.379 176.117 -0.159 0.000 1.100 113 I CA 1.263 62.520 61.300 -0.071 0.000 1.374 113 I CB -0.526 37.315 38.000 -0.265 0.000 1.057 113 I HN 0.390 nan 8.210 nan 0.000 0.413 114 H N 0.091 119.143 119.070 -0.031 0.000 2.436 114 H HA 0.114 4.671 4.556 0.000 0.000 0.294 114 H C 2.325 177.614 175.328 -0.065 0.000 1.048 114 H CA 1.226 57.252 56.048 -0.036 0.000 1.353 114 H CB -0.041 29.686 29.762 -0.058 0.000 1.414 114 H HN 0.334 nan 8.280 nan 0.000 0.536 115 A N 0.877 123.608 122.820 -0.148 0.000 1.902 115 A HA -0.105 4.215 4.320 0.000 0.000 0.217 115 A C 2.758 180.318 177.584 -0.039 0.000 1.181 115 A CA 1.442 53.337 52.037 -0.237 0.000 0.623 115 A CB -0.810 17.787 19.000 -0.672 0.000 0.818 115 A HN 0.180 nan 8.150 nan 0.000 0.443 116 V N 0.061 119.955 119.914 -0.033 0.000 2.295 116 V HA -0.249 3.871 4.120 0.000 0.000 0.246 116 V C 2.794 178.916 176.094 0.046 0.000 1.049 116 V CA 2.342 64.630 62.300 -0.020 0.000 1.024 116 V CB -1.017 30.745 31.823 -0.101 0.000 0.648 116 V HN 0.568 nan 8.190 nan 0.000 0.447 117 S N 0.156 115.964 115.700 0.180 0.000 2.359 117 S HA -0.218 4.253 4.470 0.000 0.000 0.223 117 S C 1.936 176.616 174.600 0.133 0.000 1.039 117 S CA 1.884 60.216 58.200 0.220 0.000 1.042 117 S CB -0.501 62.830 63.200 0.219 0.000 0.915 117 S HN 0.441 nan 8.310 nan 0.000 0.439 118 L N 0.870 122.168 121.223 0.124 0.000 1.989 118 L HA -0.159 4.181 4.340 0.000 0.000 0.211 118 L C 2.309 179.238 176.870 0.097 0.000 1.071 118 L CA 1.432 56.342 54.840 0.118 0.000 0.749 118 L CB -0.630 41.518 42.059 0.149 0.000 0.890 118 L HN 0.314 nan 8.230 nan 0.000 0.431 119 I N -0.426 120.198 120.570 0.090 0.000 2.264 119 I HA -0.334 3.836 4.170 0.000 0.000 0.248 119 I C 2.391 178.532 176.117 0.040 0.000 1.111 119 I CA 1.305 62.645 61.300 0.067 0.000 1.382 119 I CB -0.261 37.774 38.000 0.057 0.000 1.060 119 I HN 0.245 nan 8.210 nan 0.000 0.418 120 L N 0.170 121.411 121.223 0.029 0.000 2.201 120 L HA -0.168 4.173 4.340 0.000 0.000 0.212 120 L C 1.885 178.776 176.870 0.035 0.000 1.105 120 L CA 1.204 56.052 54.840 0.015 0.000 0.775 120 L CB -0.364 41.691 42.059 -0.007 0.000 0.913 120 L HN 0.242 nan 8.230 nan 0.000 0.440 121 E N -0.550 119.682 120.200 0.053 0.000 2.476 121 E HA 0.073 4.424 4.350 0.000 0.000 0.191 121 E C 1.303 177.932 176.600 0.048 0.000 1.064 121 E CA 0.473 56.905 56.400 0.053 0.000 0.866 121 E CB 0.312 30.051 29.700 0.065 0.000 0.952 121 E HN 0.470 nan 8.360 nan 0.000 0.492 122 G N 0.859 109.687 108.800 0.046 0.000 2.175 122 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 122 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 122 G C 0.221 175.151 174.900 0.050 0.000 0.982 122 G CA -0.115 45.011 45.100 0.042 0.000 0.641 122 G HN 0.138 nan 8.290 nan 0.000 0.527 123 E N -0.344 119.894 120.200 0.064 0.000 2.359 123 E HA 0.711 5.061 4.350 0.000 0.000 0.255 123 E C 0.568 177.221 176.600 0.089 0.000 1.191 123 E CA -0.445 56.001 56.400 0.076 0.000 0.952 123 E CB 1.028 30.781 29.700 0.089 0.000 1.152 123 E HN 0.374 nan 8.360 nan 0.000 0.496 124 I N 0.978 121.608 120.570 0.100 0.000 2.509 124 I HA 0.265 4.435 4.170 0.000 0.000 0.293 124 I C -0.810 175.408 176.117 0.168 0.000 1.020 124 I CA -0.884 60.483 61.300 0.111 0.000 1.088 124 I CB 1.385 39.423 38.000 0.063 0.000 1.267 124 I HN 0.283 nan 8.210 nan 0.000 0.430 125 F N 7.335 127.319 119.950 0.057 0.000 2.436 125 F HA 0.721 5.248 4.527 0.000 0.000 0.340 125 F C -1.342 174.506 175.800 0.080 0.000 1.113 125 F CA -0.400 57.642 58.000 0.070 0.000 1.022 125 F CB 0.939 39.984 39.000 0.074 0.000 1.128 125 F HN 0.197 nan 8.300 nan 0.000 0.466 126 L N 6.638 127.363 121.223 -0.830 0.000 2.371 126 L HA 0.587 4.927 4.340 0.000 0.000 0.262 126 L C -2.441 173.887 176.870 -0.903 0.000 1.006 126 L CA -2.221 52.235 54.840 -0.641 0.000 0.818 126 L CB 2.377 44.267 42.059 -0.282 0.000 1.354 126 L HN 0.472 nan 8.230 nan 0.000 0.415 127 P HA 0.168 nan 4.420 nan 0.000 0.275 127 P C -0.156 177.082 177.300 -0.104 0.000 1.228 127 P CA -0.643 62.337 63.100 -0.199 0.000 0.786 127 P CB 0.623 32.322 31.700 -0.001 0.000 0.927 128 R N 1.180 121.660 120.500 -0.034 0.000 2.115 128 R HA -0.134 4.207 4.340 0.000 0.000 0.230 128 R C 1.732 178.042 176.300 0.016 0.000 1.111 128 R CA 1.965 58.061 56.100 -0.008 0.000 0.976 128 R CB -1.453 28.855 30.300 0.014 0.000 0.870 128 R HN 0.451 nan 8.270 nan 0.000 0.445 129 S N 0.623 116.342 115.700 0.032 0.000 2.378 129 S HA -0.351 4.120 4.470 0.000 0.000 0.229 129 S C 1.944 176.586 174.600 0.070 0.000 1.052 129 S CA 1.371 59.596 58.200 0.043 0.000 1.084 129 S CB -1.050 62.180 63.200 0.050 0.000 0.950 129 S HN 0.581 nan 8.310 nan 0.000 0.440 130 Y N 2.416 122.682 120.300 -0.057 0.000 2.274 130 Y HA 0.202 4.752 4.550 0.000 0.000 0.290 130 Y C 1.046 176.934 175.900 -0.020 0.000 1.145 130 Y CA 0.603 58.679 58.100 -0.040 0.000 1.203 130 Y CB -0.236 38.119 38.460 -0.175 0.000 0.984 130 Y HN 0.260 nan 8.280 nan 0.000 0.533 131 L N 0.000 121.215 121.223 -0.013 0.000 2.949 131 L HA 0.000 4.340 4.340 0.000 0.000 0.249 131 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 131 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502