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 1pqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEGACAIDQ DFLDAAGILE NEAIDIWNVT DATA SEQUENCE NGKRFSTYAI AAERGSRIIS VNGAAAHCAS VGDIVIIASF VTMPDEEART DATA SEQUENCE WRPNVAYFEG DNEMKRT 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 1.973 122.528 120.570 -0.025 0.000 2.378 2 I HA 0.582 4.752 4.170 0.000 0.000 0.291 2 I C -0.423 175.669 176.117 -0.042 0.000 0.992 2 I CA -0.458 60.820 61.300 -0.037 0.000 1.154 2 I CB 1.478 39.456 38.000 -0.037 0.000 1.315 2 I HN 0.679 nan 8.210 nan 0.000 0.448 3 R N 3.564 124.030 120.500 -0.057 0.000 2.486 3 R HA 0.508 4.848 4.340 0.000 0.000 0.286 3 R C -0.457 175.797 176.300 -0.076 0.000 0.999 3 R CA -0.601 55.464 56.100 -0.058 0.000 0.993 3 R CB 1.365 31.630 30.300 -0.059 0.000 1.084 3 R HN 0.472 nan 8.270 nan 0.000 0.487 4 T N 3.892 118.418 114.554 -0.047 0.000 2.733 4 T HA 0.408 4.758 4.350 0.000 0.000 0.294 4 T C 0.195 174.929 174.700 0.058 0.000 0.956 4 T CA -0.449 61.641 62.100 -0.017 0.000 0.987 4 T CB 0.550 69.398 68.868 -0.034 0.000 0.920 4 T HN 0.139 nan 8.240 nan 0.000 0.470 5 M N 3.053 122.674 119.600 0.034 0.000 2.465 5 M HA 0.415 4.895 4.480 0.000 0.000 0.316 5 M C -0.358 176.041 176.300 0.166 0.000 1.121 5 M CA -1.500 53.821 55.300 0.035 0.000 0.934 5 M CB 1.609 33.965 32.600 -0.407 0.000 1.692 5 M HN 0.446 nan 8.290 nan 0.000 0.444 6 L N 3.510 124.821 121.223 0.146 0.000 2.615 6 L HA -0.039 4.301 4.340 0.000 0.000 0.271 6 L C 1.399 178.320 176.870 0.085 0.000 1.183 6 L CA 0.856 55.529 54.840 -0.278 0.000 0.933 6 L CB 0.233 42.186 42.059 -0.177 0.000 1.199 6 L HN 0.749 nan 8.230 nan 0.000 0.487 7 Q N 4.075 123.859 119.800 -0.027 0.000 2.089 7 Q HA 0.208 4.549 4.340 0.000 0.000 0.195 7 Q C 0.408 176.468 176.000 0.100 0.000 0.963 7 Q CA 1.202 57.145 55.803 0.233 0.000 0.834 7 Q CB 0.378 29.190 28.738 0.124 0.000 0.906 7 Q HN 0.857 nan 8.270 nan 0.000 0.452 8 G N 0.118 108.882 108.800 -0.060 0.000 2.489 8 G HA2 0.484 4.444 3.960 0.000 0.000 0.291 8 G HA3 0.484 4.444 3.960 0.000 0.000 0.291 8 G C -1.872 172.950 174.900 -0.130 0.000 1.487 8 G CA -0.470 44.582 45.100 -0.080 0.000 0.795 8 G HN 0.169 nan 8.290 nan 0.000 0.513 9 K N -0.523 119.811 120.400 -0.110 0.000 2.532 9 K HA 0.734 5.054 4.320 0.000 0.000 0.265 9 K C -1.278 175.288 176.600 -0.056 0.000 0.948 9 K CA -1.083 55.145 56.287 -0.098 0.000 0.842 9 K CB 2.227 34.694 32.500 -0.055 0.000 1.392 9 K HN 0.366 nan 8.250 nan 0.000 0.436 10 L N 2.786 123.998 121.223 -0.018 0.000 2.255 10 L HA 0.306 4.646 4.340 0.000 0.000 0.289 10 L C -0.551 176.371 176.870 0.088 0.000 1.046 10 L CA -0.854 54.041 54.840 0.092 0.000 0.816 10 L CB 0.427 42.502 42.059 0.027 0.000 1.197 10 L HN 0.678 nan 8.230 nan 0.000 0.427 11 H N 4.945 124.043 119.070 0.047 0.000 2.640 11 H HA 0.312 4.868 4.556 0.000 0.000 0.297 11 H C -0.129 175.303 175.328 0.174 0.000 1.073 11 H CA -0.446 55.632 56.048 0.049 0.000 1.305 11 H CB 0.333 30.045 29.762 -0.084 0.000 1.404 11 H HN 0.470 nan 8.280 nan 0.000 0.459 12 R N 2.240 122.554 120.500 -0.309 0.000 3.336 12 R HA -0.142 4.199 4.340 0.000 0.000 0.260 12 R C -0.413 175.804 176.300 -0.139 0.000 1.032 12 R CA 0.649 56.616 56.100 -0.222 0.000 0.693 12 R CB -2.407 27.758 30.300 -0.226 0.000 1.134 12 R HN 0.386 nan 8.270 nan 0.000 0.433 13 V N -3.019 116.708 119.914 -0.312 0.000 2.953 13 V HA 0.755 4.875 4.120 0.000 0.000 0.304 13 V C 0.766 176.695 176.094 -0.276 0.000 1.073 13 V CA -0.196 61.775 62.300 -0.548 0.000 1.064 13 V CB 1.418 32.732 31.823 -0.848 0.000 1.047 13 V HN 0.323 nan 8.190 nan 0.000 0.478 14 K N 2.325 122.589 120.400 -0.226 0.000 2.159 14 K HA 0.713 5.033 4.320 0.000 0.000 0.266 14 K C -0.535 176.012 176.600 -0.088 0.000 0.975 14 K CA -0.509 55.709 56.287 -0.115 0.000 0.865 14 K CB 1.369 33.824 32.500 -0.074 0.000 1.087 14 K HN 0.927 nan 8.250 nan 0.000 0.446 15 V N 3.119 122.998 119.914 -0.058 0.000 2.529 15 V HA 0.052 4.172 4.120 0.000 0.000 0.292 15 V C 1.786 177.843 176.094 -0.062 0.000 1.028 15 V CA 0.914 63.193 62.300 -0.035 0.000 1.074 15 V CB 0.695 32.509 31.823 -0.014 0.000 0.958 15 V HN 1.091 nan 8.190 nan 0.000 0.481 16 T N 1.036 115.551 114.554 -0.064 0.000 3.040 16 T HA 0.183 4.533 4.350 0.000 0.000 0.252 16 T C 0.399 174.784 174.700 -0.525 0.000 1.064 16 T CA 0.290 62.250 62.100 -0.233 0.000 1.110 16 T CB 0.050 68.826 68.868 -0.153 0.000 0.921 16 T HN 0.720 nan 8.240 nan 0.000 0.480 17 H N 0.107 119.164 119.070 -0.021 0.000 2.996 17 H HA 0.746 5.302 4.556 0.000 0.000 0.368 17 H C -1.150 174.155 175.328 -0.038 0.000 1.185 17 H CA -0.604 55.428 56.048 -0.026 0.000 1.160 17 H CB 2.045 31.791 29.762 -0.026 0.000 1.820 17 H HN 0.374 nan 8.280 nan 0.000 0.547 18 A N 1.124 123.984 122.820 0.067 0.000 2.476 18 A HA 0.618 4.938 4.320 0.000 0.000 0.280 18 A C -1.299 176.263 177.584 -0.037 0.000 1.081 18 A CA 0.035 52.066 52.037 -0.010 0.000 0.753 18 A CB 0.410 19.381 19.000 -0.047 0.000 1.248 18 A HN 0.912 nan 8.150 nan 0.000 0.424 19 D N 2.262 122.626 120.400 -0.060 0.000 2.542 19 D HA 0.527 5.167 4.640 0.000 0.000 0.252 19 D C 0.642 176.845 176.300 -0.162 0.000 1.222 19 D CA -0.410 53.544 54.000 -0.077 0.000 0.895 19 D CB 0.811 41.604 40.800 -0.012 0.000 1.207 19 D HN 0.507 nan 8.370 nan 0.000 0.558 20 L N 0.323 121.360 121.223 -0.309 0.000 2.127 20 L HA 0.024 4.364 4.340 0.000 0.000 0.211 20 L C 0.606 177.178 176.870 -0.496 0.000 1.089 20 L CA 0.989 55.513 54.840 -0.526 0.000 0.757 20 L CB -0.103 41.431 42.059 -0.876 0.000 0.899 20 L HN 0.655 nan 8.230 nan 0.000 0.434 21 H N -2.636 116.439 119.070 0.008 0.000 2.600 21 H HA 0.332 4.888 4.556 0.000 0.000 0.357 21 H C -0.955 174.446 175.328 0.122 0.000 1.106 21 H CA -0.748 55.350 56.048 0.083 0.000 1.193 21 H CB 1.443 31.251 29.762 0.076 0.000 1.594 21 H HN -0.068 nan 8.280 nan 0.000 0.526 22 Y N 1.137 121.488 120.300 0.086 0.000 3.012 22 Y HA 0.472 5.022 4.550 -0.000 0.000 0.324 22 Y C -0.148 175.769 175.900 0.028 0.000 1.342 22 Y CA -0.747 57.401 58.100 0.079 0.000 1.076 22 Y CB 0.618 39.123 38.460 0.075 0.000 1.372 22 Y HN 0.819 nan 8.280 nan 0.000 0.688 23 E N -0.849 118.811 120.200 -0.901 0.000 9.220 23 E HA 0.165 4.515 4.350 0.000 0.000 0.468 23 E C -0.722 175.700 176.600 -0.297 0.000 1.430 23 E CA 1.030 57.056 56.400 -0.624 0.000 2.492 23 E CB -1.516 28.011 29.700 -0.288 0.000 1.039 23 E HN 1.191 nan 8.360 nan 0.000 0.325 24 G N -0.570 108.105 108.800 -0.208 0.000 2.731 24 G HA2 0.864 4.824 3.960 0.000 0.000 0.309 24 G HA3 0.864 4.824 3.960 0.000 0.000 0.309 24 G C -0.477 174.289 174.900 -0.223 0.000 1.273 24 G CA 0.430 45.440 45.100 -0.151 0.000 0.798 24 G HN 1.584 nan 8.290 nan 0.000 0.509 25 A N -2.307 120.328 122.820 -0.308 0.000 6.365 25 A HA 0.119 4.439 4.320 0.000 0.000 0.240 25 A C 0.332 177.741 177.584 -0.291 0.000 2.238 25 A CA 0.586 52.279 52.037 -0.572 0.000 0.699 25 A CB -1.371 16.924 19.000 -1.175 0.000 0.959 25 A HN 2.493 nan 8.150 nan 0.000 0.362 26 C N 0.290 119.420 119.300 -0.283 0.000 2.344 26 C HA 0.746 5.206 4.460 0.000 0.000 0.326 26 C C 0.589 175.501 174.990 -0.131 0.000 1.201 26 C CA 0.300 59.237 59.018 -0.135 0.000 1.410 26 C CB -0.476 27.221 27.740 -0.072 0.000 2.070 26 C HN 2.223 nan 8.230 nan 0.000 0.445 27 A N 6.810 129.572 122.820 -0.097 0.000 2.362 27 A HA 0.762 5.082 4.320 0.000 0.000 0.276 27 A C -0.542 177.012 177.584 -0.051 0.000 1.153 27 A CA -0.112 51.879 52.037 -0.077 0.000 0.813 27 A CB 0.140 19.092 19.000 -0.080 0.000 1.081 27 A HN 0.893 nan 8.150 nan 0.000 0.507 28 I N 2.049 122.588 120.570 -0.051 0.000 2.534 28 I HA 0.169 4.339 4.170 0.000 0.000 0.288 28 I C -0.485 175.564 176.117 -0.113 0.000 1.077 28 I CA -0.867 60.414 61.300 -0.032 0.000 1.051 28 I CB 1.981 39.996 38.000 0.025 0.000 1.234 28 I HN 0.659 nan 8.210 nan 0.000 0.425 29 D N 4.788 125.015 120.400 -0.289 0.000 2.772 29 D HA -0.167 4.473 4.640 0.000 0.000 0.227 29 D C 0.994 177.109 176.300 -0.308 0.000 1.114 29 D CA 0.742 54.450 54.000 -0.486 0.000 0.832 29 D CB 1.069 41.129 40.800 -1.234 0.000 1.154 29 D HN 0.569 nan 8.370 nan 0.000 0.514 30 Q N 2.963 122.658 119.800 -0.174 0.000 2.234 30 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 30 Q C 0.944 176.929 176.000 -0.025 0.000 0.980 30 Q CA 1.745 57.506 55.803 -0.070 0.000 0.869 30 Q CB 0.111 28.819 28.738 -0.051 0.000 0.912 30 Q HN 0.505 nan 8.270 nan 0.000 0.436 31 D N -0.947 119.416 120.400 -0.061 0.000 2.144 31 D HA -0.124 4.516 4.640 0.000 0.000 0.200 31 D C 1.321 177.773 176.300 0.253 0.000 0.978 31 D CA 0.823 54.861 54.000 0.064 0.000 0.833 31 D CB -0.126 40.717 40.800 0.071 0.000 0.961 31 D HN 0.291 nan 8.370 nan 0.000 0.470 32 F N 0.941 120.940 119.950 0.082 0.000 2.146 32 F HA 0.009 4.536 4.527 0.000 0.000 0.298 32 F C 2.468 178.310 175.800 0.070 0.000 1.096 32 F CA 0.155 58.232 58.000 0.129 0.000 1.275 32 F CB -1.255 37.843 39.000 0.163 0.000 1.008 32 F HN -0.055 nan 8.300 nan 0.000 0.480 33 L N -0.226 121.127 121.223 0.215 0.000 2.042 33 L HA -0.240 4.100 4.340 0.000 0.000 0.210 33 L C 2.181 179.103 176.870 0.086 0.000 1.076 33 L CA 1.481 56.388 54.840 0.112 0.000 0.749 33 L CB -0.695 41.400 42.059 0.059 0.000 0.893 33 L HN 0.039 nan 8.230 nan 0.000 0.432 34 D N 0.147 120.596 120.400 0.081 0.000 2.117 34 D HA -0.146 4.494 4.640 0.000 0.000 0.197 34 D C 2.243 178.571 176.300 0.046 0.000 0.987 34 D CA 1.461 55.493 54.000 0.054 0.000 0.829 34 D CB -0.130 40.697 40.800 0.045 0.000 0.961 34 D HN 0.294 nan 8.370 nan 0.000 0.460 35 A N 0.891 123.753 122.820 0.070 0.000 1.908 35 A HA -0.097 4.223 4.320 0.000 0.000 0.218 35 A C 2.181 179.765 177.584 -0.002 0.000 1.181 35 A CA 2.330 54.385 52.037 0.031 0.000 0.627 35 A CB -0.600 18.425 19.000 0.042 0.000 0.818 35 A HN 0.254 nan 8.150 nan 0.000 0.445 36 A N -2.183 120.649 122.820 0.021 0.000 2.251 36 A HA 0.428 4.748 4.320 0.000 0.000 0.209 36 A C 1.778 179.358 177.584 -0.007 0.000 1.187 36 A CA 1.146 53.177 52.037 -0.011 0.000 0.823 36 A CB -0.852 18.150 19.000 0.003 0.000 0.846 36 A HN 1.950 nan 8.150 nan 0.000 0.486 37 G N -0.523 108.283 108.800 0.010 0.000 2.160 37 G HA2 -0.240 3.721 3.960 0.000 0.000 0.251 37 G HA3 -0.240 3.721 3.960 0.000 0.000 0.251 37 G C 0.093 175.011 174.900 0.029 0.000 1.008 37 G CA 0.465 45.577 45.100 0.019 0.000 0.724 37 G HN 0.486 nan 8.290 nan 0.000 0.514 38 I N 0.506 121.092 120.570 0.027 0.000 2.472 38 I HA 0.439 4.609 4.170 0.000 0.000 0.290 38 I C 0.949 177.086 176.117 0.033 0.000 1.016 38 I CA -0.731 60.584 61.300 0.024 0.000 1.348 38 I CB 1.087 39.094 38.000 0.012 0.000 1.417 38 I HN -0.038 nan 8.210 nan 0.000 0.521 39 L N 4.584 125.829 121.223 0.036 0.000 2.344 39 L HA 0.385 4.725 4.340 0.000 0.000 0.272 39 L C 0.310 177.207 176.870 0.045 0.000 1.035 39 L CA -0.767 54.095 54.840 0.038 0.000 0.807 39 L CB 1.258 43.340 42.059 0.037 0.000 1.237 39 L HN 0.564 nan 8.230 nan 0.000 0.442 40 E N 2.183 122.408 120.200 0.043 0.000 2.465 40 E HA -0.093 4.258 4.350 0.000 0.000 0.260 40 E C 0.009 176.656 176.600 0.077 0.000 0.980 40 E CA 0.354 56.790 56.400 0.059 0.000 0.927 40 E CB 0.178 29.905 29.700 0.045 0.000 0.934 40 E HN 0.631 nan 8.360 nan 0.000 0.459 41 N N 1.804 120.589 118.700 0.141 0.000 2.948 41 N HA -0.222 4.518 4.740 0.000 0.000 0.239 41 N C -0.729 174.838 175.510 0.096 0.000 0.954 41 N CA 1.197 54.329 53.050 0.137 0.000 0.941 41 N CB -1.074 37.427 38.487 0.024 0.000 1.101 41 N HN 0.728 nan 8.380 nan 0.000 0.579 42 E N 0.791 121.054 120.200 0.105 0.000 2.331 42 E HA 0.506 4.856 4.350 0.000 0.000 0.272 42 E C 0.254 176.923 176.600 0.114 0.000 1.036 42 E CA -0.207 56.241 56.400 0.080 0.000 0.864 42 E CB 0.733 30.468 29.700 0.058 0.000 1.035 42 E HN 0.272 nan 8.360 nan 0.000 0.408 43 A N 5.096 127.972 122.820 0.094 0.000 2.546 43 A HA 0.309 4.629 4.320 0.000 0.000 0.243 43 A C 0.129 177.751 177.584 0.062 0.000 1.063 43 A CA 0.122 52.218 52.037 0.099 0.000 0.757 43 A CB -0.398 18.648 19.000 0.077 0.000 0.991 43 A HN 0.602 nan 8.150 nan 0.000 0.503 44 I N -0.778 119.805 120.570 0.022 0.000 2.769 44 I HA 0.613 4.783 4.170 0.000 0.000 0.298 44 I C -1.407 174.615 176.117 -0.159 0.000 1.128 44 I CA -1.080 60.177 61.300 -0.071 0.000 1.031 44 I CB 2.512 40.440 38.000 -0.119 0.000 1.235 44 I HN 0.342 nan 8.210 nan 0.000 0.423 45 D N 5.763 125.997 120.400 -0.276 0.000 2.185 45 D HA 0.628 5.268 4.640 0.000 0.000 0.247 45 D C -0.527 175.230 176.300 -0.904 0.000 1.027 45 D CA -0.032 53.675 54.000 -0.487 0.000 0.861 45 D CB 2.942 43.529 40.800 -0.355 0.000 1.202 45 D HN 0.465 nan 8.370 nan 0.000 0.453 46 I N 1.395 121.363 120.570 -1.003 0.000 2.447 46 I HA 0.276 4.447 4.170 0.000 0.000 0.287 46 I C -0.828 174.877 176.117 -0.687 0.000 1.023 46 I CA -0.844 59.867 61.300 -0.983 0.000 1.083 46 I CB 1.835 39.128 38.000 -1.178 0.000 1.245 46 I HN 0.101 nan 8.210 nan 0.000 0.434 47 W N 4.987 126.178 121.300 -0.182 0.000 2.411 47 W HA 0.331 4.991 4.660 0.000 0.000 0.317 47 W C -0.083 176.419 176.519 -0.029 0.000 1.030 47 W CA -0.952 56.354 57.345 -0.065 0.000 1.239 47 W CB 0.942 30.390 29.460 -0.021 0.000 1.304 47 W HN 0.401 nan 8.180 nan 0.000 0.437 48 N N 2.485 121.322 118.700 0.228 0.000 2.437 48 N HA 0.138 4.878 4.740 0.000 0.000 0.243 48 N C 0.653 176.235 175.510 0.120 0.000 1.041 48 N CA -0.005 53.139 53.050 0.156 0.000 0.940 48 N CB 1.563 40.163 38.487 0.188 0.000 1.133 48 N HN 0.121 nan 8.380 nan 0.000 0.506 49 V N 3.090 123.052 119.914 0.081 0.000 2.515 49 V HA -0.168 3.952 4.120 0.000 0.000 0.250 49 V C 2.018 178.138 176.094 0.044 0.000 1.058 49 V CA 1.690 64.023 62.300 0.055 0.000 1.064 49 V CB -0.587 31.250 31.823 0.023 0.000 0.675 49 V HN 0.632 nan 8.190 nan 0.000 0.461 50 T N 1.681 116.259 114.554 0.040 0.000 2.701 50 T HA -0.120 4.230 4.350 0.000 0.000 0.263 50 T C 1.569 176.292 174.700 0.038 0.000 1.040 50 T CA 1.862 63.982 62.100 0.032 0.000 1.147 50 T CB -0.316 68.567 68.868 0.024 0.000 0.865 50 T HN 0.730 nan 8.240 nan 0.000 0.426 51 N N 0.051 118.783 118.700 0.054 0.000 2.184 51 N HA 0.250 4.990 4.740 0.000 0.000 0.206 51 N C 1.277 176.826 175.510 0.064 0.000 1.151 51 N CA 0.811 53.893 53.050 0.053 0.000 0.878 51 N CB 0.058 38.575 38.487 0.050 0.000 1.014 51 N HN 0.440 nan 8.380 nan 0.000 0.512 52 G N 0.161 109.008 108.800 0.077 0.000 2.205 52 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 52 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 52 G C -0.135 174.834 174.900 0.115 0.000 0.980 52 G CA 0.470 45.618 45.100 0.081 0.000 0.632 52 G HN 0.488 nan 8.290 nan 0.000 0.533 53 K N 0.466 120.955 120.400 0.148 0.000 2.355 53 K HA 0.509 4.829 4.320 0.000 0.000 0.270 53 K C 0.544 177.325 176.600 0.302 0.000 1.003 53 K CA 0.097 56.505 56.287 0.203 0.000 0.957 53 K CB 0.426 33.047 32.500 0.203 0.000 0.939 53 K HN 0.332 nan 8.250 nan 0.000 0.482 54 R N 2.566 123.263 120.500 0.328 0.000 2.532 54 R HA 0.426 4.766 4.340 0.000 0.000 0.297 54 R C -0.998 175.539 176.300 0.394 0.000 0.984 54 R CA -0.725 55.603 56.100 0.379 0.000 0.884 54 R CB 0.944 31.447 30.300 0.339 0.000 1.182 54 R HN 0.535 nan 8.270 nan 0.000 0.442 55 F N -1.686 118.344 119.950 0.135 0.000 2.711 55 F HA 0.716 5.243 4.527 -0.000 0.000 0.313 55 F C -1.178 174.640 175.800 0.030 0.000 1.141 55 F CA -1.040 57.003 58.000 0.071 0.000 0.941 55 F CB 1.787 40.813 39.000 0.044 0.000 1.349 55 F HN 0.201 nan 8.300 nan 0.000 0.464 56 S N 0.597 116.386 115.700 0.149 0.000 2.521 56 S HA 0.785 5.255 4.470 0.000 0.000 0.295 56 S C -0.609 174.075 174.600 0.140 0.000 1.098 56 S CA -0.362 57.858 58.200 0.034 0.000 0.999 56 S CB 1.989 65.224 63.200 0.058 0.000 1.034 56 S HN 1.059 nan 8.310 nan 0.000 0.483 57 T N 1.076 115.678 114.554 0.081 0.000 2.611 57 T HA 0.686 5.036 4.350 0.000 0.000 0.269 57 T C -2.129 172.663 174.700 0.153 0.000 1.032 57 T CA -0.437 61.743 62.100 0.134 0.000 1.178 57 T CB 0.131 69.068 68.868 0.114 0.000 1.651 57 T HN 0.663 nan 8.240 nan 0.000 0.456 58 Y N -0.227 120.081 120.300 0.013 0.000 2.615 58 Y HA 0.889 5.440 4.550 0.000 0.000 0.341 58 Y C -0.646 175.249 175.900 -0.010 0.000 1.089 58 Y CA -1.459 56.638 58.100 -0.005 0.000 1.049 58 Y CB 1.007 39.466 38.460 -0.001 0.000 1.296 58 Y HN 0.709 nan 8.280 nan 0.000 0.470 59 A N 3.150 126.003 122.820 0.054 0.000 2.309 59 A HA 0.726 5.047 4.320 0.000 0.000 0.298 59 A C -0.429 177.172 177.584 0.028 0.000 1.165 59 A CA -0.552 51.473 52.037 -0.020 0.000 0.821 59 A CB -0.220 18.788 19.000 0.015 0.000 1.102 59 A HN 0.988 nan 8.150 nan 0.000 0.500 60 I N -0.710 119.830 120.570 -0.050 0.000 2.892 60 I HA 0.843 5.013 4.170 0.000 0.000 0.306 60 I C 0.134 176.238 176.117 -0.022 0.000 1.078 60 I CA -1.180 60.119 61.300 -0.001 0.000 1.032 60 I CB 2.215 40.212 38.000 -0.005 0.000 1.229 60 I HN 0.611 nan 8.210 nan 0.000 0.435 61 A N 3.461 126.274 122.820 -0.010 0.000 2.409 61 A HA 0.762 5.082 4.320 0.000 0.000 0.262 61 A C 0.213 177.767 177.584 -0.049 0.000 1.113 61 A CA -0.046 51.974 52.037 -0.029 0.000 0.790 61 A CB 0.229 19.218 19.000 -0.019 0.000 1.046 61 A HN 1.105 nan 8.150 nan 0.000 0.496 62 A N 1.771 124.546 122.820 -0.075 0.000 2.281 62 A HA 0.593 4.913 4.320 0.000 0.000 0.329 62 A C 0.315 177.839 177.584 -0.099 0.000 1.122 62 A CA -0.577 51.406 52.037 -0.091 0.000 0.850 62 A CB 0.199 19.134 19.000 -0.109 0.000 1.207 62 A HN 0.930 nan 8.150 nan 0.000 0.495 63 E N 0.660 120.807 120.200 -0.088 0.000 2.708 63 E HA -0.063 4.287 4.350 0.000 0.000 0.260 63 E C -0.091 176.443 176.600 -0.110 0.000 0.937 63 E CA 0.314 56.666 56.400 -0.080 0.000 0.953 63 E CB 0.246 29.907 29.700 -0.065 0.000 0.915 63 E HN 0.463 nan 8.360 nan 0.000 0.487 64 R N 2.476 122.923 120.500 -0.089 0.000 2.502 64 R HA 0.022 4.362 4.340 0.000 0.000 0.292 64 R C 1.031 177.277 176.300 -0.089 0.000 0.998 64 R CA 1.191 57.233 56.100 -0.097 0.000 1.056 64 R CB 0.228 30.496 30.300 -0.053 0.000 0.939 64 R HN 0.912 nan 8.270 nan 0.000 0.411 65 G N 1.247 109.975 108.800 -0.119 0.000 2.195 65 G HA2 -0.355 3.605 3.960 0.000 0.000 0.246 65 G HA3 -0.355 3.605 3.960 0.000 0.000 0.246 65 G C 0.854 175.713 174.900 -0.067 0.000 0.984 65 G CA 0.541 45.602 45.100 -0.065 0.000 0.633 65 G HN 0.674 nan 8.290 nan 0.000 0.525 66 S N 0.162 115.795 115.700 -0.112 0.000 2.453 66 S HA 0.099 4.569 4.470 0.000 0.000 0.231 66 S C 1.476 176.044 174.600 -0.052 0.000 1.005 66 S CA 1.189 59.347 58.200 -0.069 0.000 0.949 66 S CB -0.252 62.901 63.200 -0.078 0.000 0.774 66 S HN 1.135 nan 8.310 nan 0.000 0.510 67 R N -0.158 120.242 120.500 -0.165 0.000 3.770 67 R HA -0.107 4.233 4.340 0.000 0.000 0.305 67 R C -0.755 175.571 176.300 0.043 0.000 1.184 67 R CA 0.845 56.917 56.100 -0.046 0.000 0.823 67 R CB -2.543 27.891 30.300 0.224 0.000 1.285 67 R HN 0.512 nan 8.270 nan 0.000 0.499 68 I N 1.762 122.290 120.570 -0.070 0.000 2.474 68 I HA 0.156 4.326 4.170 0.000 0.000 0.287 68 I C 0.726 176.874 176.117 0.052 0.000 1.048 68 I CA -0.186 61.141 61.300 0.044 0.000 1.383 68 I CB 0.844 38.851 38.000 0.011 0.000 1.412 68 I HN 0.028 nan 8.210 nan 0.000 0.531 69 I N 5.582 126.212 120.570 0.100 0.000 2.493 69 I HA 0.159 4.329 4.170 0.000 0.000 0.279 69 I C -0.257 175.908 176.117 0.080 0.000 1.045 69 I CA -0.078 61.259 61.300 0.062 0.000 1.106 69 I CB 1.203 39.216 38.000 0.022 0.000 1.216 69 I HN 0.395 nan 8.210 nan 0.000 0.459 70 S N 5.876 121.610 115.700 0.057 0.000 2.474 70 S HA 0.613 5.083 4.470 0.000 0.000 0.321 70 S C -0.502 174.103 174.600 0.009 0.000 1.080 70 S CA -0.367 57.870 58.200 0.061 0.000 1.106 70 S CB 1.022 64.228 63.200 0.010 0.000 0.984 70 S HN 0.269 nan 8.310 nan 0.000 0.464 71 V N 7.008 126.931 119.914 0.016 0.000 2.364 71 V HA 0.484 4.604 4.120 0.000 0.000 0.272 71 V C -0.174 175.886 176.094 -0.056 0.000 1.036 71 V CA -0.792 61.507 62.300 -0.001 0.000 0.880 71 V CB 0.901 32.749 31.823 0.042 0.000 0.991 71 V HN 0.808 nan 8.190 nan 0.000 0.460 72 N N 3.002 121.653 118.700 -0.082 0.000 2.381 72 N HA 0.738 5.479 4.740 0.000 0.000 0.294 72 N C 0.536 175.971 175.510 -0.126 0.000 1.216 72 N CA 0.384 53.370 53.050 -0.108 0.000 0.803 72 N CB 1.891 40.310 38.487 -0.113 0.000 1.372 72 N HN 0.870 nan 8.380 nan 0.000 0.500 73 G N 0.676 109.396 108.800 -0.133 0.000 2.566 73 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 73 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 73 G C 0.899 175.730 174.900 -0.115 0.000 1.225 73 G CA 1.023 46.057 45.100 -0.110 0.000 0.966 73 G HN 0.822 nan 8.290 nan 0.000 0.560 74 A N -0.619 122.178 122.820 -0.038 0.000 2.024 74 A HA 0.266 4.586 4.320 0.000 0.000 0.220 74 A C 2.969 180.523 177.584 -0.050 0.000 1.164 74 A CA 3.301 55.361 52.037 0.039 0.000 0.643 74 A CB -0.943 18.084 19.000 0.046 0.000 0.806 74 A HN 2.335 nan 8.150 nan 0.000 0.451 75 A N -0.261 122.468 122.820 -0.151 0.000 2.070 75 A HA 0.195 4.515 4.320 0.000 0.000 0.220 75 A C 2.307 179.677 177.584 -0.356 0.000 1.159 75 A CA 1.647 53.474 52.037 -0.350 0.000 0.656 75 A CB -0.750 18.150 19.000 -0.167 0.000 0.800 75 A HN 1.073 nan 8.150 nan 0.000 0.453 76 A N -1.316 121.352 122.820 -0.253 0.000 2.125 76 A HA -0.150 4.170 4.320 0.000 0.000 0.219 76 A C 1.787 179.194 177.584 -0.296 0.000 1.156 76 A CA 1.203 53.083 52.037 -0.263 0.000 0.671 76 A CB -0.833 17.998 19.000 -0.282 0.000 0.794 76 A HN 0.666 nan 8.150 nan 0.000 0.459 77 H N -1.654 117.291 119.070 -0.209 0.000 2.546 77 H HA -0.023 4.533 4.556 0.000 0.000 0.277 77 H C 1.393 176.603 175.328 -0.196 0.000 1.004 77 H CA 1.247 57.191 56.048 -0.173 0.000 1.231 77 H CB 0.060 29.729 29.762 -0.155 0.000 1.382 77 H HN 0.569 nan 8.280 nan 0.000 0.580 78 C N -0.033 119.135 119.300 -0.221 0.000 3.070 78 C HA 0.657 5.117 4.460 0.000 0.000 0.280 78 C C 1.329 176.251 174.990 -0.113 0.000 1.264 78 C CA 0.008 58.855 59.018 -0.286 0.000 1.690 78 C CB -0.164 27.041 27.740 -0.891 0.000 2.049 78 C HN 0.498 nan 8.230 nan 0.000 0.636 79 A N 0.028 122.793 122.820 -0.092 0.000 2.606 79 A HA 0.765 5.086 4.320 0.000 0.000 0.293 79 A C -0.805 176.763 177.584 -0.026 0.000 1.082 79 A CA -0.098 51.941 52.037 0.004 0.000 0.685 79 A CB 0.912 19.963 19.000 0.086 0.000 1.284 79 A HN 0.153 nan 8.150 nan 0.000 0.408 80 S N -0.456 115.238 115.700 -0.010 0.000 2.600 80 S HA 0.593 5.063 4.470 0.000 0.000 0.300 80 S C -0.227 174.358 174.600 -0.025 0.000 1.087 80 S CA -0.612 57.574 58.200 -0.024 0.000 0.965 80 S CB 1.699 64.888 63.200 -0.018 0.000 1.089 80 S HN 0.864 nan 8.310 nan 0.000 0.496 81 V N 2.274 122.165 119.914 -0.039 0.000 2.644 81 V HA 0.329 4.449 4.120 0.000 0.000 0.305 81 V C 1.504 177.571 176.094 -0.046 0.000 1.053 81 V CA 1.868 64.133 62.300 -0.058 0.000 1.186 81 V CB -0.131 31.643 31.823 -0.083 0.000 0.895 81 V HN 1.336 nan 8.190 nan 0.000 0.490 82 G N 3.841 112.612 108.800 -0.048 0.000 2.232 82 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 82 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 82 G C -0.044 174.841 174.900 -0.025 0.000 0.996 82 G CA -0.009 45.069 45.100 -0.036 0.000 0.626 82 G HN 0.676 nan 8.290 nan 0.000 0.509 83 D N 1.357 121.747 120.400 -0.017 0.000 2.443 83 D HA 0.384 5.024 4.640 0.000 0.000 0.239 83 D C 0.932 177.221 176.300 -0.018 0.000 1.136 83 D CA 0.095 54.093 54.000 -0.004 0.000 0.879 83 D CB 0.642 41.452 40.800 0.017 0.000 1.195 83 D HN 0.164 nan 8.370 nan 0.000 0.443 84 I N 2.706 123.266 120.570 -0.016 0.000 2.325 84 I HA 0.183 4.353 4.170 0.000 0.000 0.291 84 I C 0.495 176.595 176.117 -0.028 0.000 1.019 84 I CA -0.586 60.691 61.300 -0.039 0.000 1.302 84 I CB 0.451 38.430 38.000 -0.034 0.000 1.401 84 I HN 0.084 nan 8.210 nan 0.000 0.485 85 V N 5.428 125.305 119.914 -0.061 0.000 3.040 85 V HA 0.686 4.806 4.120 0.000 0.000 0.312 85 V C -0.578 175.463 176.094 -0.088 0.000 1.115 85 V CA -0.871 61.402 62.300 -0.044 0.000 0.998 85 V CB 2.715 34.511 31.823 -0.045 0.000 1.042 85 V HN 0.455 nan 8.190 nan 0.000 0.433 86 I N 2.810 123.355 120.570 -0.042 0.000 2.406 86 I HA 0.548 4.718 4.170 0.000 0.000 0.290 86 I C -0.760 175.230 176.117 -0.212 0.000 0.999 86 I CA -0.417 60.864 61.300 -0.032 0.000 1.124 86 I CB 1.835 39.970 38.000 0.225 0.000 1.289 86 I HN 0.513 nan 8.210 nan 0.000 0.441 87 I N 5.803 126.232 120.570 -0.234 0.000 2.389 87 I HA 0.664 4.834 4.170 0.000 0.000 0.288 87 I C -0.151 175.766 176.117 -0.334 0.000 0.999 87 I CA -0.360 60.735 61.300 -0.342 0.000 1.129 87 I CB 1.790 39.656 38.000 -0.224 0.000 1.288 87 I HN 0.610 nan 8.210 nan 0.000 0.444 88 A N 4.464 126.993 122.820 -0.485 0.000 2.401 88 A HA 0.833 5.153 4.320 0.000 0.000 0.310 88 A C -0.491 176.922 177.584 -0.284 0.000 1.075 88 A CA -0.537 51.255 52.037 -0.409 0.000 0.746 88 A CB 1.869 20.538 19.000 -0.553 0.000 1.277 88 A HN 0.656 nan 8.150 nan 0.000 0.425 89 S N 0.750 116.298 115.700 -0.254 0.000 2.568 89 S HA 0.895 5.365 4.470 0.000 0.000 0.302 89 S C -1.057 173.382 174.600 -0.269 0.000 1.082 89 S CA -0.438 57.691 58.200 -0.119 0.000 1.009 89 S CB 0.850 64.026 63.200 -0.040 0.000 1.069 89 S HN 0.502 nan 8.310 nan 0.000 0.500 90 F N 1.116 121.074 119.950 0.014 0.000 2.532 90 F HA 0.674 5.201 4.527 0.000 0.000 0.321 90 F C 0.076 175.865 175.800 -0.018 0.000 1.089 90 F CA -0.726 57.284 58.000 0.016 0.000 0.926 90 F CB 2.448 41.461 39.000 0.021 0.000 1.168 90 F HN 0.694 nan 8.300 nan 0.000 0.459 91 V N -1.164 118.811 119.914 0.102 0.000 3.074 91 V HA 0.920 5.040 4.120 0.000 0.000 0.314 91 V C -0.509 175.517 176.094 -0.113 0.000 1.117 91 V CA -0.880 61.404 62.300 -0.026 0.000 1.014 91 V CB 1.533 33.304 31.823 -0.087 0.000 1.057 91 V HN 0.810 nan 8.190 nan 0.000 0.438 92 T N 0.945 115.428 114.554 -0.120 0.000 2.918 92 T HA 0.883 5.233 4.350 0.000 0.000 0.286 92 T C -0.466 174.128 174.700 -0.176 0.000 1.026 92 T CA -0.617 61.402 62.100 -0.134 0.000 1.031 92 T CB 1.668 70.494 68.868 -0.071 0.000 1.046 92 T HN 1.666 nan 8.240 nan 0.000 0.479 93 M N -0.910 118.586 119.600 -0.172 0.000 2.790 93 M HA 0.565 5.045 4.480 0.000 0.000 0.272 93 M C -3.387 172.856 176.300 -0.095 0.000 1.168 93 M CA -2.170 53.041 55.300 -0.148 0.000 0.829 93 M CB 1.182 33.640 32.600 -0.237 0.000 1.675 93 M HN 0.252 nan 8.290 nan 0.000 0.505 94 P HA 0.106 nan 4.420 nan 0.000 0.269 94 P C -0.299 176.984 177.300 -0.027 0.000 1.215 94 P CA 0.232 63.313 63.100 -0.031 0.000 0.780 94 P CB 0.462 32.155 31.700 -0.012 0.000 0.898 95 D N 1.108 121.499 120.400 -0.016 0.000 2.133 95 D HA -0.244 4.396 4.640 0.000 0.000 0.195 95 D C 1.621 177.929 176.300 0.013 0.000 0.997 95 D CA 1.603 55.601 54.000 -0.004 0.000 0.840 95 D CB -0.190 40.610 40.800 0.000 0.000 0.947 95 D HN 0.512 nan 8.370 nan 0.000 0.452 96 E N -0.079 120.131 120.200 0.017 0.000 2.058 96 E HA -0.272 4.078 4.350 0.000 0.000 0.194 96 E C 2.026 178.656 176.600 0.051 0.000 0.997 96 E CA 1.263 57.681 56.400 0.031 0.000 0.801 96 E CB -0.143 29.573 29.700 0.026 0.000 0.746 96 E HN 0.448 nan 8.360 nan 0.000 0.450 97 E N -0.302 119.930 120.200 0.053 0.000 2.110 97 E HA -0.185 4.165 4.350 0.000 0.000 0.193 97 E C 1.899 178.586 176.600 0.146 0.000 0.988 97 E CA 0.849 57.311 56.400 0.103 0.000 0.804 97 E CB -0.109 29.646 29.700 0.091 0.000 0.745 97 E HN 0.308 nan 8.360 nan 0.000 0.458 98 A N 1.445 124.302 122.820 0.062 0.000 1.978 98 A HA -0.183 4.138 4.320 0.000 0.000 0.220 98 A C 2.031 179.702 177.584 0.144 0.000 1.170 98 A CA 1.123 53.200 52.037 0.067 0.000 0.636 98 A CB -0.410 18.579 19.000 -0.018 0.000 0.810 98 A HN 0.133 nan 8.150 nan 0.000 0.448 99 R N -0.096 120.467 120.500 0.105 0.000 2.152 99 R HA -0.072 4.268 4.340 0.000 0.000 0.232 99 R C 1.223 177.589 176.300 0.110 0.000 1.117 99 R CA 1.681 57.836 56.100 0.092 0.000 0.981 99 R CB -1.179 29.158 30.300 0.062 0.000 0.870 99 R HN 0.701 nan 8.270 nan 0.000 0.451 100 T N -4.339 110.299 114.554 0.140 0.000 3.296 100 T HA 0.106 4.456 4.350 0.000 0.000 0.285 100 T C -0.002 174.786 174.700 0.146 0.000 1.014 100 T CA -0.717 61.450 62.100 0.113 0.000 0.920 100 T CB -0.073 68.838 68.868 0.071 0.000 1.143 100 T HN 0.218 nan 8.240 nan 0.000 0.522 101 W N 2.621 123.927 121.300 0.011 0.000 2.190 101 W HA 0.467 5.127 4.660 -0.000 0.000 0.330 101 W C -0.323 176.199 176.519 0.004 0.000 1.299 101 W CA -0.575 56.775 57.345 0.009 0.000 1.215 101 W CB 0.629 30.099 29.460 0.016 0.000 1.147 101 W HN 0.214 nan 8.180 nan 0.000 0.563 102 R N 7.912 127.962 120.500 -0.751 0.000 2.435 102 R HA 0.337 4.677 4.340 0.000 0.000 0.308 102 R C -2.373 173.513 176.300 -0.690 0.000 0.975 102 R CA -1.535 54.262 56.100 -0.505 0.000 0.867 102 R CB 1.489 31.579 30.300 -0.350 0.000 1.171 102 R HN 0.167 nan 8.270 nan 0.000 0.470 103 P HA 0.063 nan 4.420 nan 0.000 0.271 103 P C -1.056 176.140 177.300 -0.172 0.000 1.218 103 P CA -0.278 62.728 63.100 -0.155 0.000 0.780 103 P CB 0.628 32.325 31.700 -0.005 0.000 0.901 104 N N 1.008 119.626 118.700 -0.137 0.000 2.430 104 N HA 0.207 4.947 4.740 0.000 0.000 0.265 104 N C -0.633 174.800 175.510 -0.129 0.000 1.100 104 N CA -0.099 52.877 53.050 -0.123 0.000 0.961 104 N CB 0.833 39.264 38.487 -0.094 0.000 1.075 104 N HN 0.134 nan 8.380 nan 0.000 0.478 105 V N 1.305 121.121 119.914 -0.163 0.000 2.448 105 V HA 0.594 4.714 4.120 0.000 0.000 0.295 105 V C -0.011 175.857 176.094 -0.376 0.000 1.025 105 V CA -1.006 61.120 62.300 -0.289 0.000 0.859 105 V CB 1.464 33.056 31.823 -0.386 0.000 0.988 105 V HN 0.705 nan 8.190 nan 0.000 0.431 106 A N 4.760 127.355 122.820 -0.376 0.000 2.288 106 A HA 0.855 5.175 4.320 0.000 0.000 0.320 106 A C -1.233 176.017 177.584 -0.556 0.000 1.217 106 A CA -0.365 51.428 52.037 -0.408 0.000 0.840 106 A CB 0.495 19.333 19.000 -0.270 0.000 1.179 106 A HN 0.710 nan 8.150 nan 0.000 0.504 107 Y N 0.533 120.589 120.300 -0.407 0.000 2.496 107 Y HA 0.717 5.268 4.550 0.000 0.000 0.331 107 Y C -0.392 175.059 175.900 -0.748 0.000 1.140 107 Y CA -0.565 57.362 58.100 -0.287 0.000 1.166 107 Y CB 1.585 39.979 38.460 -0.111 0.000 1.249 107 Y HN 0.592 nan 8.280 nan 0.000 0.479 108 F N 0.120 120.137 119.950 0.112 0.000 2.588 108 F HA 0.532 5.059 4.527 0.000 0.000 0.314 108 F C -0.502 175.310 175.800 0.020 0.000 1.069 108 F CA -1.047 56.947 58.000 -0.010 0.000 0.931 108 F CB 2.245 41.182 39.000 -0.104 0.000 1.260 108 F HN 0.501 nan 8.300 nan 0.000 0.465 109 E N 0.297 120.596 120.200 0.164 0.000 2.408 109 E HA 0.704 5.054 4.350 0.000 0.000 0.275 109 E C 0.236 176.896 176.600 0.101 0.000 0.935 109 E CA -0.929 55.533 56.400 0.104 0.000 0.775 109 E CB 1.975 31.706 29.700 0.052 0.000 1.277 109 E HN 0.824 nan 8.360 nan 0.000 0.455 110 G N 2.093 110.935 108.800 0.070 0.000 2.651 110 G HA2 -0.369 3.592 3.960 0.000 0.000 0.315 110 G HA3 -0.369 3.592 3.960 0.000 0.000 0.315 110 G C -0.096 174.842 174.900 0.065 0.000 1.258 110 G CA 0.707 45.842 45.100 0.059 0.000 1.002 110 G HN 0.768 nan 8.290 nan 0.000 0.551 111 D N 2.080 122.522 120.400 0.070 0.000 2.631 111 D HA 0.353 4.993 4.640 0.000 0.000 0.227 111 D C 0.975 177.342 176.300 0.113 0.000 1.146 111 D CA 0.088 54.129 54.000 0.069 0.000 1.009 111 D CB -1.222 39.612 40.800 0.056 0.000 1.057 111 D HN 0.417 nan 8.370 nan 0.000 0.509 112 N N 0.839 119.607 118.700 0.114 0.000 2.721 112 N HA -0.234 4.506 4.740 0.000 0.000 0.249 112 N C -0.468 175.242 175.510 0.333 0.000 1.072 112 N CA 1.197 54.346 53.050 0.164 0.000 0.710 112 N CB -1.641 36.936 38.487 0.149 0.000 0.993 112 N HN 0.694 nan 8.380 nan 0.000 0.547 113 E N -0.014 120.337 120.200 0.250 0.000 2.290 113 E HA 0.334 4.684 4.350 0.000 0.000 0.277 113 E C 0.587 177.264 176.600 0.127 0.000 1.035 113 E CA -0.278 56.241 56.400 0.199 0.000 0.873 113 E CB 0.466 30.234 29.700 0.113 0.000 1.029 113 E HN 0.369 nan 8.360 nan 0.000 0.419 114 M N 2.601 122.208 119.600 0.012 0.000 2.219 114 M HA 0.173 4.654 4.480 0.000 0.000 0.353 114 M C 0.292 176.468 176.300 -0.207 0.000 1.304 114 M CA 0.267 55.353 55.300 -0.357 0.000 1.115 114 M CB 0.505 32.927 32.600 -0.297 0.000 1.664 114 M HN 0.564 nan 8.290 nan 0.000 0.459 115 K N 4.203 124.451 120.400 -0.254 0.000 2.143 115 K HA 0.302 4.622 4.320 0.000 0.000 0.272 115 K C -0.564 175.982 176.600 -0.091 0.000 1.001 115 K CA -0.616 55.604 56.287 -0.112 0.000 0.915 115 K CB 0.923 33.383 32.500 -0.066 0.000 1.047 115 K HN 0.667 nan 8.250 nan 0.000 0.458 116 R N 2.879 123.343 120.500 -0.059 0.000 2.297 116 R HA 0.227 4.567 4.340 0.000 0.000 0.308 116 R C -0.315 175.960 176.300 -0.043 0.000 1.029 116 R CA 0.923 56.997 56.100 -0.044 0.000 0.929 116 R CB 0.357 30.636 30.300 -0.036 0.000 1.046 116 R HN 1.040 nan 8.270 nan 0.000 0.461 117 T N 0.000 114.540 114.554 -0.024 0.000 3.816 117 T HA 0.000 4.350 4.350 0.000 0.000 0.228 117 T CA 0.000 62.078 62.100 -0.038 0.000 1.349 117 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658