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 1ppy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEGSCAIDQ DFLDAAGILE NEAIDIWNVT DATA SEQUENCE NGKRFSTYAI AAERGSRIIS VNGAAAHXAS VGDIVIIASF VTMPDEEART DATA SEQUENCE WRPNVAYFEG DNEMKRTA 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 2.657 123.219 120.570 -0.014 0.000 2.406 2 I HA 0.565 4.736 4.170 0.000 0.000 0.290 2 I C -0.305 175.797 176.117 -0.025 0.000 0.999 2 I CA -0.400 60.886 61.300 -0.023 0.000 1.124 2 I CB 1.583 39.568 38.000 -0.026 0.000 1.289 2 I HN 0.719 nan 8.210 nan 0.000 0.441 3 R N 3.515 123.995 120.500 -0.032 0.000 2.536 3 R HA 0.511 4.851 4.340 0.000 0.000 0.279 3 R C -0.423 175.853 176.300 -0.039 0.000 1.001 3 R CA -0.566 55.518 56.100 -0.028 0.000 1.027 3 R CB 1.253 31.540 30.300 -0.022 0.000 1.096 3 R HN 0.463 nan 8.270 nan 0.000 0.502 4 T N 3.815 118.362 114.554 -0.013 0.000 2.753 4 T HA 0.421 4.771 4.350 0.000 0.000 0.297 4 T C 0.113 174.872 174.700 0.100 0.000 0.981 4 T CA -0.467 61.644 62.100 0.018 0.000 0.956 4 T CB 0.541 69.404 68.868 -0.009 0.000 0.936 4 T HN 0.128 nan 8.240 nan 0.000 0.463 5 M N 3.032 122.683 119.600 0.085 0.000 2.535 5 M HA 0.422 4.902 4.480 0.000 0.000 0.314 5 M C -0.385 175.994 176.300 0.130 0.000 1.153 5 M CA -1.518 53.830 55.300 0.079 0.000 0.924 5 M CB 1.624 34.083 32.600 -0.237 0.000 1.710 5 M HN 0.425 nan 8.290 nan 0.000 0.451 6 L N 3.494 124.781 121.223 0.107 0.000 2.562 6 L HA -0.023 4.317 4.340 0.000 0.000 0.271 6 L C 1.433 178.327 176.870 0.040 0.000 1.167 6 L CA 0.884 55.549 54.840 -0.291 0.000 0.917 6 L CB 0.184 42.163 42.059 -0.133 0.000 1.187 6 L HN 0.751 nan 8.230 nan 0.000 0.482 7 Q N 3.961 123.713 119.800 -0.080 0.000 2.062 7 Q HA 0.162 4.503 4.340 0.000 0.000 0.196 7 Q C 0.449 176.559 176.000 0.183 0.000 0.967 7 Q CA 1.150 57.076 55.803 0.205 0.000 0.832 7 Q CB 0.363 29.135 28.738 0.056 0.000 0.899 7 Q HN 0.879 nan 8.270 nan 0.000 0.442 8 G N -0.040 108.740 108.800 -0.034 0.000 2.466 8 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 8 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 8 G C -1.875 172.948 174.900 -0.128 0.000 1.460 8 G CA -0.363 44.704 45.100 -0.055 0.000 0.791 8 G HN 0.175 nan 8.290 nan 0.000 0.505 9 K N -0.903 119.430 120.400 -0.112 0.000 2.575 9 K HA 0.699 5.019 4.320 0.000 0.000 0.279 9 K C -1.579 174.977 176.600 -0.073 0.000 0.969 9 K CA -1.093 55.125 56.287 -0.115 0.000 0.868 9 K CB 1.778 34.225 32.500 -0.089 0.000 1.457 9 K HN 0.410 nan 8.250 nan 0.000 0.426 10 L N 2.634 123.828 121.223 -0.048 0.000 2.262 10 L HA 0.338 4.678 4.340 0.000 0.000 0.288 10 L C -0.694 176.202 176.870 0.044 0.000 1.035 10 L CA -0.932 53.934 54.840 0.044 0.000 0.820 10 L CB 0.688 42.687 42.059 -0.099 0.000 1.204 10 L HN 0.675 nan 8.230 nan 0.000 0.424 11 H N 5.047 124.133 119.070 0.027 0.000 2.705 11 H HA 0.305 4.861 4.556 0.000 0.000 0.291 11 H C -0.044 175.384 175.328 0.167 0.000 1.085 11 H CA -0.312 55.757 56.048 0.036 0.000 1.357 11 H CB 0.290 29.983 29.762 -0.114 0.000 1.419 11 H HN 0.465 nan 8.280 nan 0.000 0.462 12 R N 2.298 122.625 120.500 -0.288 0.000 3.332 12 R HA -0.143 4.198 4.340 0.000 0.000 0.263 12 R C -0.338 175.914 176.300 -0.081 0.000 1.053 12 R CA 0.618 56.599 56.100 -0.199 0.000 0.705 12 R CB -2.448 27.721 30.300 -0.218 0.000 1.166 12 R HN 0.395 nan 8.270 nan 0.000 0.427 13 V N -1.630 118.146 119.914 -0.230 0.000 3.003 13 V HA 0.339 4.459 4.120 0.000 0.000 0.305 13 V C 0.747 176.720 176.094 -0.201 0.000 1.078 13 V CA -0.433 61.614 62.300 -0.422 0.000 1.083 13 V CB 1.604 32.961 31.823 -0.777 0.000 1.039 13 V HN 0.256 nan 8.190 nan 0.000 0.481 14 K N 1.870 122.181 120.400 -0.148 0.000 2.182 14 K HA 0.596 4.916 4.320 0.000 0.000 0.262 14 K C -0.997 175.583 176.600 -0.033 0.000 0.957 14 K CA -0.757 55.497 56.287 -0.055 0.000 0.842 14 K CB 1.858 34.350 32.500 -0.014 0.000 1.099 14 K HN 0.674 nan 8.250 nan 0.000 0.438 15 V N 4.156 124.072 119.914 0.005 0.000 2.521 15 V HA -0.026 4.095 4.120 0.000 0.000 0.286 15 V C 1.423 177.557 176.094 0.068 0.000 1.034 15 V CA 0.384 62.714 62.300 0.049 0.000 1.045 15 V CB 0.864 32.748 31.823 0.103 0.000 0.974 15 V HN 1.111 nan 8.190 nan 0.000 0.480 16 T N 1.368 115.972 114.554 0.083 0.000 3.045 16 T HA 0.134 4.485 4.350 0.000 0.000 0.239 16 T C 0.629 175.422 174.700 0.155 0.000 1.008 16 T CA 0.765 62.917 62.100 0.086 0.000 1.143 16 T CB -0.232 68.673 68.868 0.062 0.000 0.894 16 T HN 1.226 nan 8.240 nan 0.000 0.451 17 H N 1.371 120.450 119.070 0.014 0.000 4.747 17 H HA 0.024 4.581 4.556 0.000 0.000 0.260 17 H C -1.224 174.121 175.328 0.029 0.000 0.537 17 H CA -0.405 55.654 56.048 0.019 0.000 0.689 17 H CB -1.226 28.548 29.762 0.021 0.000 0.913 17 H HN 1.158 nan 8.280 nan 0.000 0.306 18 A N 2.968 125.854 122.820 0.110 0.000 2.555 18 A HA 0.279 4.599 4.320 0.000 0.000 0.297 18 A C 0.196 177.793 177.584 0.021 0.000 1.060 18 A CA -0.082 52.017 52.037 0.104 0.000 0.710 18 A CB 1.583 20.726 19.000 0.239 0.000 1.282 18 A HN 0.736 nan 8.150 nan 0.000 0.399 19 D N 0.686 121.083 120.400 -0.006 0.000 2.149 19 D HA -0.022 4.618 4.640 0.000 0.000 0.201 19 D C 0.444 176.663 176.300 -0.134 0.000 0.972 19 D CA 1.142 55.114 54.000 -0.047 0.000 0.835 19 D CB 0.126 40.916 40.800 -0.016 0.000 0.966 19 D HN 0.304 nan 8.370 nan 0.000 0.476 20 L N 1.519 122.603 121.223 -0.231 0.000 2.436 20 L HA 0.104 4.444 4.340 0.000 0.000 0.265 20 L C 0.630 177.047 176.870 -0.755 0.000 1.168 20 L CA -0.071 54.516 54.840 -0.422 0.000 0.815 20 L CB 0.441 42.174 42.059 -0.544 0.000 1.109 20 L HN 0.052 nan 8.230 nan 0.000 0.462 21 H N 2.891 121.613 119.070 -0.580 0.000 2.487 21 H HA 0.143 4.699 4.556 0.000 0.000 0.333 21 H C -0.674 174.320 175.328 -0.558 0.000 1.114 21 H CA -0.131 55.631 56.048 -0.477 0.000 1.310 21 H CB 1.230 30.857 29.762 -0.225 0.000 1.462 21 H HN 0.484 nan 8.280 nan 0.000 0.516 22 Y N -0.177 120.119 120.300 -0.006 0.000 2.612 22 Y HA 0.065 4.615 4.550 0.000 0.000 0.250 22 Y C 0.489 176.362 175.900 -0.046 0.000 1.175 22 Y CA -0.411 57.657 58.100 -0.054 0.000 1.205 22 Y CB 0.338 38.719 38.460 -0.131 0.000 1.201 22 Y HN 0.739 nan 8.280 nan 0.000 0.532 23 E N -0.247 120.007 120.200 0.090 0.000 2.637 23 E HA -0.270 4.080 4.350 0.000 0.000 0.265 23 E C 1.391 178.045 176.600 0.089 0.000 1.073 23 E CA 0.600 57.050 56.400 0.083 0.000 0.778 23 E CB -1.504 28.259 29.700 0.106 0.000 1.362 23 E HN 0.750 nan 8.360 nan 0.000 0.413 24 G N -0.769 108.053 108.800 0.036 0.000 2.213 24 G HA2 -0.357 3.603 3.960 0.000 0.000 0.236 24 G HA3 -0.357 3.603 3.960 0.000 0.000 0.236 24 G C 0.368 175.210 174.900 -0.096 0.000 0.991 24 G CA 0.514 45.626 45.100 0.021 0.000 0.629 24 G HN 0.960 nan 8.290 nan 0.000 0.517 25 S N -1.214 114.322 115.700 -0.274 0.000 2.686 25 S HA 0.632 5.102 4.470 0.000 0.000 0.270 25 S C 0.391 174.800 174.600 -0.319 0.000 1.194 25 S CA -0.049 57.769 58.200 -0.638 0.000 0.990 25 S CB 1.948 64.591 63.200 -0.928 0.000 1.029 25 S HN 1.414 nan 8.310 nan 0.000 0.560 26 C N 1.857 120.951 119.300 -0.342 0.000 2.281 26 C HA 0.794 5.254 4.460 0.000 0.000 0.323 26 C C 0.507 175.270 174.990 -0.377 0.000 1.270 26 C CA -0.325 58.529 59.018 -0.273 0.000 1.559 26 C CB -0.907 26.726 27.740 -0.178 0.000 2.239 26 C HN 1.032 nan 8.230 nan 0.000 0.488 27 A N 6.713 129.173 122.820 -0.599 0.000 2.331 27 A HA 0.794 5.115 4.320 0.000 0.000 0.283 27 A C -0.556 176.773 177.584 -0.425 0.000 1.142 27 A CA -0.246 51.382 52.037 -0.681 0.000 0.812 27 A CB 0.248 18.369 19.000 -1.465 0.000 1.074 27 A HN 0.901 nan 8.150 nan 0.000 0.497 28 I N 1.859 122.258 120.570 -0.285 0.000 2.571 28 I HA 0.159 4.329 4.170 0.000 0.000 0.289 28 I C -0.702 175.288 176.117 -0.212 0.000 1.115 28 I CA -0.843 60.350 61.300 -0.178 0.000 1.045 28 I CB 2.021 39.965 38.000 -0.092 0.000 1.238 28 I HN 0.678 nan 8.210 nan 0.000 0.424 29 D N 5.040 125.222 120.400 -0.363 0.000 2.662 29 D HA -0.142 4.498 4.640 0.000 0.000 0.233 29 D C 1.060 177.159 176.300 -0.335 0.000 1.129 29 D CA 0.710 54.392 54.000 -0.530 0.000 0.851 29 D CB 1.125 41.198 40.800 -1.212 0.000 1.152 29 D HN 0.547 nan 8.370 nan 0.000 0.507 30 Q N 3.170 122.852 119.800 -0.197 0.000 2.173 30 Q HA -0.226 4.114 4.340 0.000 0.000 0.208 30 Q C 0.995 176.967 176.000 -0.046 0.000 0.989 30 Q CA 2.041 57.789 55.803 -0.092 0.000 0.872 30 Q CB -0.027 28.672 28.738 -0.065 0.000 0.909 30 Q HN 0.543 nan 8.270 nan 0.000 0.420 31 D N -1.087 119.262 120.400 -0.085 0.000 2.149 31 D HA -0.155 4.485 4.640 0.000 0.000 0.198 31 D C 1.465 177.915 176.300 0.250 0.000 0.990 31 D CA 1.009 55.037 54.000 0.047 0.000 0.839 31 D CB -0.196 40.631 40.800 0.044 0.000 0.948 31 D HN 0.295 nan 8.370 nan 0.000 0.460 32 F N 0.714 120.706 119.950 0.070 0.000 2.163 32 F HA 0.020 4.547 4.527 0.000 0.000 0.297 32 F C 2.482 178.315 175.800 0.056 0.000 1.094 32 F CA 0.135 58.208 58.000 0.122 0.000 1.290 32 F CB -1.256 37.800 39.000 0.094 0.000 1.017 32 F HN -0.049 nan 8.300 nan 0.000 0.483 33 L N -0.202 121.139 121.223 0.196 0.000 2.012 33 L HA -0.251 4.090 4.340 0.000 0.000 0.210 33 L C 2.233 179.150 176.870 0.078 0.000 1.073 33 L CA 1.489 56.383 54.840 0.091 0.000 0.748 33 L CB -0.759 41.320 42.059 0.033 0.000 0.891 33 L HN 0.033 nan 8.230 nan 0.000 0.431 34 D N 0.235 120.682 120.400 0.078 0.000 2.116 34 D HA -0.201 4.439 4.640 0.000 0.000 0.193 34 D C 2.199 178.534 176.300 0.058 0.000 0.998 34 D CA 1.707 55.742 54.000 0.058 0.000 0.836 34 D CB -0.117 40.714 40.800 0.053 0.000 0.951 34 D HN 0.343 nan 8.370 nan 0.000 0.449 35 A N 0.504 123.375 122.820 0.085 0.000 1.930 35 A HA 0.060 4.380 4.320 0.000 0.000 0.217 35 A C 2.142 179.738 177.584 0.020 0.000 1.175 35 A CA 1.881 53.948 52.037 0.050 0.000 0.627 35 A CB -0.419 18.617 19.000 0.060 0.000 0.815 35 A HN 0.233 nan 8.150 nan 0.000 0.443 36 A N -1.816 121.029 122.820 0.041 0.000 2.251 36 A HA 0.422 4.742 4.320 0.000 0.000 0.209 36 A C 1.757 179.348 177.584 0.012 0.000 1.187 36 A CA 1.121 53.162 52.037 0.008 0.000 0.823 36 A CB -0.895 18.112 19.000 0.011 0.000 0.846 36 A HN 1.836 nan 8.150 nan 0.000 0.486 37 G N -0.530 108.286 108.800 0.027 0.000 2.168 37 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 37 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 37 G C 0.100 175.023 174.900 0.038 0.000 0.997 37 G CA 0.505 45.628 45.100 0.039 0.000 0.708 37 G HN 0.501 nan 8.290 nan 0.000 0.520 38 I N 0.626 121.210 120.570 0.024 0.000 2.428 38 I HA 0.417 4.587 4.170 0.000 0.000 0.289 38 I C 0.986 177.114 176.117 0.019 0.000 1.019 38 I CA -0.729 60.579 61.300 0.013 0.000 1.351 38 I CB 1.024 39.020 38.000 -0.007 0.000 1.412 38 I HN -0.036 nan 8.210 nan 0.000 0.513 39 L N 4.802 126.037 121.223 0.021 0.000 2.360 39 L HA 0.391 4.731 4.340 0.000 0.000 0.271 39 L C 0.349 177.236 176.870 0.029 0.000 1.057 39 L CA -0.737 54.118 54.840 0.024 0.000 0.803 39 L CB 1.118 43.193 42.059 0.026 0.000 1.207 39 L HN 0.574 nan 8.230 nan 0.000 0.445 40 E N 1.401 121.619 120.200 0.030 0.000 2.414 40 E HA -0.035 4.316 4.350 0.000 0.000 0.263 40 E C 0.041 176.682 176.600 0.069 0.000 1.000 40 E CA 0.499 56.927 56.400 0.046 0.000 0.914 40 E CB 0.111 29.834 29.700 0.038 0.000 0.948 40 E HN 0.676 nan 8.360 nan 0.000 0.444 41 N N 1.130 119.910 118.700 0.133 0.000 2.948 41 N HA -0.240 4.500 4.740 0.000 0.000 0.239 41 N C -0.768 174.805 175.510 0.104 0.000 0.954 41 N CA 0.773 53.910 53.050 0.145 0.000 0.941 41 N CB -0.733 37.776 38.487 0.038 0.000 1.101 41 N HN 0.645 nan 8.380 nan 0.000 0.579 42 E N 1.093 121.350 120.200 0.095 0.000 2.338 42 E HA 0.472 4.823 4.350 0.000 0.000 0.272 42 E C 0.275 176.932 176.600 0.096 0.000 1.029 42 E CA -0.011 56.429 56.400 0.067 0.000 0.872 42 E CB 0.662 30.386 29.700 0.040 0.000 1.015 42 E HN 0.301 nan 8.360 nan 0.000 0.417 43 A N 4.961 127.828 122.820 0.079 0.000 2.511 43 A HA 0.319 4.640 4.320 0.000 0.000 0.242 43 A C 0.084 177.696 177.584 0.046 0.000 1.069 43 A CA 0.120 52.207 52.037 0.084 0.000 0.763 43 A CB -0.319 18.722 19.000 0.068 0.000 1.001 43 A HN 0.603 nan 8.150 nan 0.000 0.498 44 I N -0.877 119.698 120.570 0.008 0.000 2.769 44 I HA 0.577 4.748 4.170 0.000 0.000 0.298 44 I C -1.452 174.569 176.117 -0.160 0.000 1.128 44 I CA -1.073 60.177 61.300 -0.083 0.000 1.031 44 I CB 2.505 40.420 38.000 -0.142 0.000 1.235 44 I HN 0.317 nan 8.210 nan 0.000 0.423 45 D N 5.903 126.147 120.400 -0.259 0.000 2.168 45 D HA 0.606 5.246 4.640 0.000 0.000 0.246 45 D C -0.483 175.311 176.300 -0.844 0.000 1.050 45 D CA 0.018 53.752 54.000 -0.444 0.000 0.857 45 D CB 2.750 43.382 40.800 -0.279 0.000 1.169 45 D HN 0.453 nan 8.370 nan 0.000 0.453 46 I N 1.591 121.595 120.570 -0.942 0.000 2.418 46 I HA 0.289 4.460 4.170 0.000 0.000 0.287 46 I C -0.690 175.041 176.117 -0.644 0.000 1.008 46 I CA -0.874 59.861 61.300 -0.941 0.000 1.104 46 I CB 1.769 39.075 38.000 -1.157 0.000 1.264 46 I HN 0.107 nan 8.210 nan 0.000 0.438 47 W N 4.954 126.163 121.300 -0.152 0.000 2.318 47 W HA 0.306 4.966 4.660 0.000 0.000 0.315 47 W C 0.040 176.559 176.519 0.000 0.000 1.033 47 W CA -0.967 56.355 57.345 -0.037 0.000 1.275 47 W CB 0.763 30.223 29.460 0.000 0.000 1.250 47 W HN 0.420 nan 8.180 nan 0.000 0.421 48 N N 2.446 121.302 118.700 0.260 0.000 2.415 48 N HA 0.101 4.842 4.740 0.000 0.000 0.246 48 N C 0.695 176.296 175.510 0.151 0.000 1.078 48 N CA 0.060 53.225 53.050 0.192 0.000 0.942 48 N CB 1.469 40.095 38.487 0.231 0.000 1.140 48 N HN 0.127 nan 8.380 nan 0.000 0.501 49 V N 3.117 123.097 119.914 0.110 0.000 2.626 49 V HA -0.162 3.958 4.120 0.000 0.000 0.252 49 V C 1.988 178.119 176.094 0.061 0.000 1.067 49 V CA 1.655 64.003 62.300 0.079 0.000 1.081 49 V CB -0.603 31.248 31.823 0.047 0.000 0.686 49 V HN 0.633 nan 8.190 nan 0.000 0.468 50 T N 1.711 116.301 114.554 0.059 0.000 2.732 50 T HA -0.106 4.244 4.350 0.000 0.000 0.261 50 T C 1.573 176.302 174.700 0.049 0.000 1.040 50 T CA 1.803 63.931 62.100 0.046 0.000 1.145 50 T CB -0.319 68.573 68.868 0.040 0.000 0.866 50 T HN 0.727 nan 8.240 nan 0.000 0.427 51 N N 0.240 118.979 118.700 0.064 0.000 2.205 51 N HA 0.253 4.993 4.740 0.000 0.000 0.201 51 N C 1.286 176.838 175.510 0.070 0.000 1.128 51 N CA 0.761 53.846 53.050 0.058 0.000 0.867 51 N CB -0.024 38.496 38.487 0.054 0.000 0.996 51 N HN 0.451 nan 8.380 nan 0.000 0.503 52 G N -1.192 107.660 108.800 0.087 0.000 2.184 52 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 52 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 52 G C 0.372 175.348 174.900 0.127 0.000 0.975 52 G CA 0.702 45.856 45.100 0.091 0.000 0.642 52 G HN 0.849 nan 8.290 nan 0.000 0.536 53 K N 0.318 120.814 120.400 0.160 0.000 2.355 53 K HA 0.731 5.052 4.320 0.000 0.000 0.270 53 K C 0.502 177.297 176.600 0.325 0.000 1.003 53 K CA 0.521 56.937 56.287 0.215 0.000 0.957 53 K CB 0.270 32.893 32.500 0.204 0.000 0.939 53 K HN 0.756 nan 8.250 nan 0.000 0.482 54 R N 0.867 121.577 120.500 0.349 0.000 2.502 54 R HA 0.671 5.012 4.340 0.000 0.000 0.300 54 R C -1.054 175.497 176.300 0.418 0.000 0.984 54 R CA -0.638 55.703 56.100 0.402 0.000 0.882 54 R CB 1.120 31.633 30.300 0.355 0.000 1.180 54 R HN 0.728 nan 8.270 nan 0.000 0.444 55 F N -1.515 118.519 119.950 0.139 0.000 2.664 55 F HA 0.749 5.276 4.527 0.000 0.000 0.317 55 F C -0.965 174.862 175.800 0.045 0.000 1.108 55 F CA -1.206 56.844 58.000 0.083 0.000 0.957 55 F CB 1.758 40.794 39.000 0.061 0.000 1.365 55 F HN 0.169 nan 8.300 nan 0.000 0.475 56 S N 0.477 116.268 115.700 0.153 0.000 2.521 56 S HA 0.754 5.224 4.470 0.000 0.000 0.295 56 S C -0.532 174.146 174.600 0.130 0.000 1.098 56 S CA -0.395 57.823 58.200 0.030 0.000 0.999 56 S CB 1.934 65.169 63.200 0.059 0.000 1.034 56 S HN 1.056 nan 8.310 nan 0.000 0.483 57 T N 1.104 115.699 114.554 0.068 0.000 2.589 57 T HA 0.693 5.044 4.350 0.000 0.000 0.261 57 T C -2.059 172.738 174.700 0.161 0.000 0.936 57 T CA -0.416 61.769 62.100 0.141 0.000 1.202 57 T CB 0.114 69.056 68.868 0.124 0.000 1.576 57 T HN 0.641 nan 8.240 nan 0.000 0.464 58 Y N -0.091 120.214 120.300 0.008 0.000 2.581 58 Y HA 0.894 5.444 4.550 0.000 0.000 0.345 58 Y C -0.599 175.284 175.900 -0.028 0.000 1.036 58 Y CA -1.549 56.543 58.100 -0.012 0.000 1.042 58 Y CB 0.997 39.457 38.460 0.000 0.000 1.289 58 Y HN 0.696 nan 8.280 nan 0.000 0.471 59 A N 2.901 125.732 122.820 0.020 0.000 2.309 59 A HA 0.735 5.055 4.320 0.000 0.000 0.298 59 A C -0.517 177.046 177.584 -0.035 0.000 1.165 59 A CA -0.503 51.487 52.037 -0.079 0.000 0.821 59 A CB -0.192 18.787 19.000 -0.037 0.000 1.102 59 A HN 0.990 nan 8.150 nan 0.000 0.500 60 I N -0.847 119.645 120.570 -0.130 0.000 2.785 60 I HA 0.842 5.012 4.170 0.000 0.000 0.302 60 I C 0.123 176.177 176.117 -0.105 0.000 1.069 60 I CA -1.087 60.176 61.300 -0.060 0.000 1.045 60 I CB 2.223 40.210 38.000 -0.022 0.000 1.236 60 I HN 0.623 nan 8.210 nan 0.000 0.429 61 A N 3.434 126.220 122.820 -0.056 0.000 2.363 61 A HA 0.810 5.131 4.320 0.000 0.000 0.270 61 A C 0.203 177.731 177.584 -0.094 0.000 1.121 61 A CA -0.042 51.951 52.037 -0.074 0.000 0.800 61 A CB 0.211 19.189 19.000 -0.038 0.000 1.052 61 A HN 1.147 nan 8.150 nan 0.000 0.493 62 A N 1.618 124.353 122.820 -0.141 0.000 2.281 62 A HA 0.589 4.909 4.320 0.000 0.000 0.329 62 A C 0.354 177.875 177.584 -0.105 0.000 1.122 62 A CA -0.592 51.371 52.037 -0.123 0.000 0.850 62 A CB 0.263 19.150 19.000 -0.188 0.000 1.207 62 A HN 0.912 nan 8.150 nan 0.000 0.495 63 E N 0.810 120.969 120.200 -0.069 0.000 2.529 63 E HA -0.045 4.305 4.350 0.000 0.000 0.259 63 E C 0.187 176.723 176.600 -0.107 0.000 0.966 63 E CA 0.023 56.385 56.400 -0.063 0.000 0.937 63 E CB 0.322 30.000 29.700 -0.037 0.000 0.923 63 E HN 0.511 nan 8.360 nan 0.000 0.468 64 R N 2.646 123.092 120.500 -0.090 0.000 2.502 64 R HA -0.023 4.317 4.340 0.000 0.000 0.292 64 R C 0.908 177.149 176.300 -0.099 0.000 0.998 64 R CA 1.323 57.361 56.100 -0.105 0.000 1.056 64 R CB -0.043 30.221 30.300 -0.060 0.000 0.939 64 R HN 0.872 nan 8.270 nan 0.000 0.411 65 G N 1.991 110.709 108.800 -0.137 0.000 2.179 65 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 65 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 65 G C 0.765 175.609 174.900 -0.093 0.000 0.977 65 G CA 0.706 45.752 45.100 -0.091 0.000 0.641 65 G HN 0.737 nan 8.290 nan 0.000 0.533 66 S N 0.134 115.753 115.700 -0.134 0.000 2.453 66 S HA 0.050 4.520 4.470 0.000 0.000 0.231 66 S C 1.508 176.044 174.600 -0.105 0.000 1.005 66 S CA 1.228 59.369 58.200 -0.099 0.000 0.949 66 S CB -0.283 62.861 63.200 -0.094 0.000 0.774 66 S HN 1.008 nan 8.310 nan 0.000 0.510 67 R N 0.003 120.366 120.500 -0.229 0.000 3.741 67 R HA -0.126 4.215 4.340 0.000 0.000 0.292 67 R C -0.743 175.526 176.300 -0.052 0.000 1.176 67 R CA 0.867 56.866 56.100 -0.169 0.000 0.794 67 R CB -2.348 28.048 30.300 0.160 0.000 1.213 67 R HN 0.543 nan 8.270 nan 0.000 0.494 68 I N 1.664 122.144 120.570 -0.150 0.000 2.529 68 I HA 0.076 4.247 4.170 0.000 0.000 0.284 68 I C 0.790 176.857 176.117 -0.082 0.000 1.082 68 I CA 0.163 61.413 61.300 -0.084 0.000 1.406 68 I CB 0.663 38.602 38.000 -0.103 0.000 1.405 68 I HN 0.009 nan 8.210 nan 0.000 0.548 69 I N 5.753 126.297 120.570 -0.043 0.000 2.448 69 I HA 0.249 4.419 4.170 0.000 0.000 0.281 69 I C -0.321 175.746 176.117 -0.084 0.000 1.027 69 I CA -0.065 61.190 61.300 -0.075 0.000 1.111 69 I CB 1.239 39.209 38.000 -0.051 0.000 1.236 69 I HN 0.432 nan 8.210 nan 0.000 0.452 70 S N 5.154 120.735 115.700 -0.199 0.000 2.614 70 S HA 0.521 4.991 4.470 0.000 0.000 0.288 70 S C 0.267 174.715 174.600 -0.253 0.000 1.137 70 S CA -0.506 57.575 58.200 -0.199 0.000 0.992 70 S CB 1.629 64.745 63.200 -0.141 0.000 1.026 70 S HN 0.390 nan 8.310 nan 0.000 0.486 71 V N 2.110 121.860 119.914 -0.273 0.000 3.271 71 V HA 0.445 4.566 4.120 0.000 0.000 0.327 71 V C 0.593 176.415 176.094 -0.453 0.000 1.389 71 V CA -0.626 61.533 62.300 -0.235 0.000 1.156 71 V CB -1.215 30.575 31.823 -0.054 0.000 1.103 71 V HN 0.739 nan 8.190 nan 0.000 0.453 72 N N 2.232 120.440 118.700 -0.819 0.000 2.294 72 N HA 0.370 5.110 4.740 0.000 0.000 0.248 72 N C 0.961 176.308 175.510 -0.272 0.000 1.242 72 N CA 2.286 54.917 53.050 -0.698 0.000 0.848 72 N CB 0.527 38.719 38.487 -0.492 0.000 1.084 72 N HN 0.881 nan 8.380 nan 0.000 0.457 73 G N 1.793 110.475 108.800 -0.195 0.000 2.578 73 G HA2 -0.166 3.794 3.960 0.000 0.000 0.232 73 G HA3 -0.166 3.794 3.960 0.000 0.000 0.232 73 G C 0.611 175.501 174.900 -0.015 0.000 1.176 73 G CA 0.650 45.770 45.100 0.032 0.000 0.968 73 G HN 1.044 nan 8.290 nan 0.000 0.583 74 A N 0.019 122.832 122.820 -0.012 0.000 2.168 74 A HA 0.561 4.882 4.320 0.000 0.000 0.215 74 A C 2.335 179.858 177.584 -0.101 0.000 1.152 74 A CA 2.471 54.478 52.037 -0.051 0.000 0.716 74 A CB -0.482 18.514 19.000 -0.007 0.000 0.794 74 A HN 2.248 nan 8.150 nan 0.000 0.465 75 A N -1.039 121.723 122.820 -0.098 0.000 2.465 75 A HA 0.612 4.932 4.320 0.000 0.000 0.255 75 A C 1.793 179.292 177.584 -0.142 0.000 1.274 75 A CA 0.764 52.727 52.037 -0.122 0.000 0.920 75 A CB -0.455 18.502 19.000 -0.071 0.000 1.033 75 A HN 0.770 nan 8.150 nan 0.000 0.516 76 A N -0.237 122.511 122.820 -0.120 0.000 2.125 76 A HA -0.007 4.313 4.320 0.000 0.000 0.219 76 A C 1.155 178.776 177.584 0.062 0.000 1.156 76 A CA 0.698 52.767 52.037 0.053 0.000 0.671 76 A CB -0.590 18.473 19.000 0.106 0.000 0.794 76 A HN 0.572 nan 8.150 nan 0.000 0.459 80 S N -0.519 115.206 115.700 0.042 0.000 2.599 80 S HA 0.647 5.117 4.470 0.000 0.000 0.287 80 S C -0.294 174.264 174.600 -0.069 0.000 1.105 80 S CA -0.603 57.541 58.200 -0.093 0.000 0.899 80 S CB 1.784 64.933 63.200 -0.084 0.000 1.100 80 S HN 1.141 nan 8.310 nan 0.000 0.482 81 V N 2.302 122.103 119.914 -0.188 0.000 2.617 81 V HA 0.381 4.501 4.120 0.000 0.000 0.304 81 V C 1.486 177.560 176.094 -0.034 0.000 1.040 81 V CA 1.786 64.044 62.300 -0.070 0.000 1.149 81 V CB -0.008 31.758 31.823 -0.095 0.000 0.914 81 V HN 1.337 nan 8.190 nan 0.000 0.487 82 G N 3.868 112.669 108.800 0.001 0.000 2.254 82 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 82 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 82 G C -0.009 174.896 174.900 0.009 0.000 1.003 82 G CA -0.006 45.096 45.100 0.003 0.000 0.622 82 G HN 0.655 nan 8.290 nan 0.000 0.507 83 D N 1.195 121.605 120.400 0.017 0.000 2.399 83 D HA 0.441 5.082 4.640 0.000 0.000 0.241 83 D C 0.792 177.105 176.300 0.021 0.000 1.133 83 D CA 0.096 54.112 54.000 0.028 0.000 0.890 83 D CB 0.722 41.553 40.800 0.051 0.000 1.201 83 D HN 0.155 nan 8.370 nan 0.000 0.432 84 I N 2.410 122.990 120.570 0.017 0.000 2.336 84 I HA 0.230 4.400 4.170 0.000 0.000 0.292 84 I C 0.371 176.489 176.117 0.002 0.000 0.991 84 I CA -0.715 60.582 61.300 -0.006 0.000 1.227 84 I CB 0.813 38.809 38.000 -0.008 0.000 1.366 84 I HN 0.084 nan 8.210 nan 0.000 0.466 85 V N 5.215 125.110 119.914 -0.032 0.000 3.040 85 V HA 0.688 4.808 4.120 0.000 0.000 0.312 85 V C -0.571 175.477 176.094 -0.076 0.000 1.115 85 V CA -0.852 61.434 62.300 -0.024 0.000 0.998 85 V CB 2.670 34.476 31.823 -0.028 0.000 1.042 85 V HN 0.466 nan 8.190 nan 0.000 0.433 86 I N 2.797 123.346 120.570 -0.035 0.000 2.433 86 I HA 0.549 4.719 4.170 0.000 0.000 0.292 86 I C -0.709 175.254 176.117 -0.257 0.000 1.001 86 I CA -0.465 60.804 61.300 -0.051 0.000 1.119 86 I CB 1.881 40.005 38.000 0.207 0.000 1.289 86 I HN 0.503 nan 8.210 nan 0.000 0.438 87 I N 5.606 126.007 120.570 -0.281 0.000 2.389 87 I HA 0.637 4.807 4.170 0.000 0.000 0.288 87 I C -0.119 175.774 176.117 -0.373 0.000 0.999 87 I CA -0.358 60.715 61.300 -0.379 0.000 1.129 87 I CB 1.737 39.576 38.000 -0.268 0.000 1.288 87 I HN 0.624 nan 8.210 nan 0.000 0.444 88 A N 4.574 127.083 122.820 -0.519 0.000 2.401 88 A HA 0.835 5.155 4.320 0.000 0.000 0.310 88 A C -0.401 176.998 177.584 -0.309 0.000 1.075 88 A CA -0.524 51.250 52.037 -0.438 0.000 0.746 88 A CB 1.788 20.438 19.000 -0.583 0.000 1.277 88 A HN 0.665 nan 8.150 nan 0.000 0.425 89 S N 0.664 116.195 115.700 -0.283 0.000 2.568 89 S HA 0.894 5.364 4.470 0.000 0.000 0.302 89 S C -1.032 173.376 174.600 -0.320 0.000 1.082 89 S CA -0.444 57.665 58.200 -0.152 0.000 1.009 89 S CB 0.879 64.038 63.200 -0.068 0.000 1.069 89 S HN 0.489 nan 8.310 nan 0.000 0.500 90 F N 0.953 120.895 119.950 -0.015 0.000 2.551 90 F HA 0.660 5.187 4.527 0.000 0.000 0.316 90 F C 0.044 175.810 175.800 -0.058 0.000 1.089 90 F CA -0.738 57.252 58.000 -0.017 0.000 0.915 90 F CB 2.447 41.449 39.000 0.002 0.000 1.186 90 F HN 0.695 nan 8.300 nan 0.000 0.456 91 V N -1.114 118.816 119.914 0.026 0.000 3.074 91 V HA 0.906 5.026 4.120 0.000 0.000 0.314 91 V C -0.463 175.556 176.094 -0.126 0.000 1.117 91 V CA -0.892 61.356 62.300 -0.086 0.000 1.014 91 V CB 1.513 33.213 31.823 -0.205 0.000 1.057 91 V HN 0.800 nan 8.190 nan 0.000 0.438 92 T N 1.179 115.661 114.554 -0.120 0.000 2.925 92 T HA 0.872 5.223 4.350 0.000 0.000 0.285 92 T C -0.432 174.176 174.700 -0.154 0.000 1.021 92 T CA -0.591 61.440 62.100 -0.116 0.000 1.042 92 T CB 1.581 70.412 68.868 -0.062 0.000 1.037 92 T HN 1.655 nan 8.240 nan 0.000 0.481 93 M N -0.722 118.795 119.600 -0.138 0.000 2.694 93 M HA 0.571 5.051 4.480 0.000 0.000 0.276 93 M C -3.380 172.878 176.300 -0.071 0.000 1.167 93 M CA -2.146 53.081 55.300 -0.121 0.000 0.849 93 M CB 1.270 33.750 32.600 -0.200 0.000 1.705 93 M HN 0.256 nan 8.290 nan 0.000 0.504 94 P HA 0.112 nan 4.420 nan 0.000 0.270 94 P C -0.385 176.909 177.300 -0.009 0.000 1.223 94 P CA 0.226 63.315 63.100 -0.019 0.000 0.785 94 P CB 0.461 32.157 31.700 -0.006 0.000 0.923 95 D N 0.717 121.117 120.400 -0.000 0.000 2.123 95 D HA -0.229 4.411 4.640 0.000 0.000 0.196 95 D C 1.655 177.970 176.300 0.025 0.000 0.992 95 D CA 1.472 55.478 54.000 0.010 0.000 0.833 95 D CB -0.112 40.694 40.800 0.011 0.000 0.954 95 D HN 0.548 nan 8.370 nan 0.000 0.455 96 E N 0.063 120.279 120.200 0.025 0.000 2.051 96 E HA -0.271 4.079 4.350 0.000 0.000 0.192 96 E C 2.026 178.660 176.600 0.055 0.000 0.991 96 E CA 1.187 57.609 56.400 0.036 0.000 0.799 96 E CB -0.149 29.569 29.700 0.030 0.000 0.748 96 E HN 0.422 nan 8.360 nan 0.000 0.449 97 E N -0.171 120.063 120.200 0.056 0.000 2.110 97 E HA -0.215 4.135 4.350 0.000 0.000 0.193 97 E C 1.934 178.618 176.600 0.140 0.000 0.988 97 E CA 0.974 57.432 56.400 0.096 0.000 0.804 97 E CB -0.165 29.580 29.700 0.075 0.000 0.745 97 E HN 0.343 nan 8.360 nan 0.000 0.458 98 A N 1.316 124.183 122.820 0.079 0.000 1.940 98 A HA -0.194 4.127 4.320 0.000 0.000 0.219 98 A C 2.138 179.813 177.584 0.152 0.000 1.176 98 A CA 1.497 53.590 52.037 0.092 0.000 0.631 98 A CB -0.503 18.512 19.000 0.025 0.000 0.814 98 A HN 0.197 nan 8.150 nan 0.000 0.446 99 R N -0.767 119.798 120.500 0.108 0.000 2.237 99 R HA -0.063 4.277 4.340 0.000 0.000 0.219 99 R C 1.039 177.400 176.300 0.102 0.000 1.080 99 R CA 1.504 57.660 56.100 0.093 0.000 0.995 99 R CB -0.215 30.122 30.300 0.062 0.000 0.875 99 R HN 0.715 nan 8.270 nan 0.000 0.462 100 T N -3.935 110.696 114.554 0.128 0.000 3.252 100 T HA 0.061 4.411 4.350 0.000 0.000 0.286 100 T C -0.109 174.671 174.700 0.134 0.000 1.013 100 T CA -0.665 61.496 62.100 0.102 0.000 0.914 100 T CB -0.039 68.868 68.868 0.065 0.000 1.131 100 T HN 0.227 nan 8.240 nan 0.000 0.529 101 W N 2.716 124.022 121.300 0.010 0.000 2.216 101 W HA 0.540 5.200 4.660 0.000 0.000 0.326 101 W C -0.413 176.108 176.519 0.003 0.000 1.319 101 W CA -0.530 56.819 57.345 0.007 0.000 1.213 101 W CB 0.451 29.919 29.460 0.012 0.000 1.171 101 W HN 0.373 nan 8.180 nan 0.000 0.557 102 R N 6.664 126.608 120.500 -0.926 0.000 2.337 102 R HA 0.452 4.792 4.340 0.000 0.000 0.319 102 R C -2.806 172.926 176.300 -0.946 0.000 0.954 102 R CA -1.553 54.145 56.100 -0.670 0.000 0.840 102 R CB 0.323 30.372 30.300 -0.419 0.000 1.164 102 R HN 0.394 nan 8.270 nan 0.000 0.472 103 P HA 0.116 nan 4.420 nan 0.000 0.269 103 P C -0.836 176.345 177.300 -0.199 0.000 1.215 103 P CA -0.483 62.509 63.100 -0.179 0.000 0.780 103 P CB 0.652 32.362 31.700 0.017 0.000 0.898 104 N N 1.260 119.890 118.700 -0.117 0.000 2.415 104 N HA 0.189 4.929 4.740 0.000 0.000 0.246 104 N C -0.890 174.558 175.510 -0.103 0.000 1.078 104 N CA -0.058 52.930 53.050 -0.105 0.000 0.942 104 N CB 0.502 38.953 38.487 -0.060 0.000 1.140 104 N HN 0.094 nan 8.380 nan 0.000 0.501 105 V N 1.192 121.024 119.914 -0.136 0.000 2.495 105 V HA 0.683 4.803 4.120 0.000 0.000 0.298 105 V C 0.027 175.953 176.094 -0.280 0.000 1.031 105 V CA -0.958 61.200 62.300 -0.237 0.000 0.871 105 V CB 1.515 33.159 31.823 -0.297 0.000 0.988 105 V HN 0.649 nan 8.190 nan 0.000 0.432 106 A N 4.450 127.076 122.820 -0.324 0.000 2.343 106 A HA 0.867 5.188 4.320 0.000 0.000 0.316 106 A C -1.433 175.868 177.584 -0.472 0.000 1.104 106 A CA -0.438 51.399 52.037 -0.334 0.000 0.768 106 A CB 0.801 19.682 19.000 -0.197 0.000 1.213 106 A HN 0.702 nan 8.150 nan 0.000 0.456 107 Y N 0.518 120.626 120.300 -0.319 0.000 2.420 107 Y HA 0.704 5.255 4.550 0.000 0.000 0.334 107 Y C -0.485 175.076 175.900 -0.565 0.000 1.094 107 Y CA -0.377 57.615 58.100 -0.179 0.000 1.126 107 Y CB 1.725 40.136 38.460 -0.082 0.000 1.217 107 Y HN 0.592 nan 8.280 nan 0.000 0.462 108 F N 0.650 120.657 119.950 0.095 0.000 2.576 108 F HA 0.557 5.085 4.527 0.000 0.000 0.313 108 F C -0.417 175.391 175.800 0.014 0.000 1.078 108 F CA -1.004 56.979 58.000 -0.028 0.000 0.921 108 F CB 2.300 41.211 39.000 -0.148 0.000 1.232 108 F HN 0.527 nan 8.300 nan 0.000 0.459 109 E N 0.255 120.554 120.200 0.166 0.000 2.445 109 E HA 0.683 5.033 4.350 0.000 0.000 0.279 109 E C 0.142 176.802 176.600 0.100 0.000 1.018 109 E CA -0.882 55.582 56.400 0.107 0.000 0.816 109 E CB 1.797 31.533 29.700 0.061 0.000 1.356 109 E HN 0.866 nan 8.360 nan 0.000 0.462 110 G N 1.869 110.712 108.800 0.072 0.000 2.611 110 G HA2 -0.384 3.576 3.960 0.000 0.000 0.301 110 G HA3 -0.384 3.576 3.960 0.000 0.000 0.301 110 G C 0.077 175.023 174.900 0.077 0.000 1.233 110 G CA 0.676 45.814 45.100 0.064 0.000 0.993 110 G HN 0.789 nan 8.290 nan 0.000 0.553 111 D N 2.154 122.604 120.400 0.083 0.000 2.994 111 D HA 0.277 4.918 4.640 0.000 0.000 0.240 111 D C 0.960 177.347 176.300 0.145 0.000 1.195 111 D CA 0.333 54.390 54.000 0.095 0.000 0.957 111 D CB -1.252 39.597 40.800 0.082 0.000 1.105 111 D HN 0.449 nan 8.370 nan 0.000 0.477 112 N N 1.149 119.943 118.700 0.157 0.000 2.714 112 N HA -0.263 4.477 4.740 0.000 0.000 0.252 112 N C -0.633 175.085 175.510 0.347 0.000 1.014 112 N CA 0.615 53.807 53.050 0.237 0.000 0.735 112 N CB -1.016 37.594 38.487 0.205 0.000 0.924 112 N HN 0.519 nan 8.380 nan 0.000 0.540 113 E N 0.350 120.686 120.200 0.227 0.000 2.223 113 E HA 0.264 4.614 4.350 0.000 0.000 0.282 113 E C 0.180 176.766 176.600 -0.023 0.000 1.046 113 E CA -0.187 56.290 56.400 0.128 0.000 0.857 113 E CB 0.506 30.250 29.700 0.073 0.000 1.055 113 E HN 0.306 nan 8.360 nan 0.000 0.409 114 M N 4.636 124.146 119.600 -0.149 0.000 2.233 114 M HA 0.323 4.803 4.480 0.000 0.000 0.355 114 M C -0.927 175.176 176.300 -0.328 0.000 1.191 114 M CA -0.398 54.548 55.300 -0.590 0.000 1.101 114 M CB 0.584 32.894 32.600 -0.483 0.000 1.592 114 M HN 0.240 nan 8.290 nan 0.000 0.461 115 K N 2.706 122.892 120.400 -0.358 0.000 2.385 115 K HA 0.500 4.820 4.320 0.000 0.000 0.248 115 K C 0.512 177.062 176.600 -0.083 0.000 0.955 115 K CA -0.403 55.792 56.287 -0.153 0.000 0.816 115 K CB 1.449 33.894 32.500 -0.093 0.000 1.250 115 K HN 0.767 nan 8.250 nan 0.000 0.434 116 R N 0.518 120.998 120.500 -0.033 0.000 2.153 116 R HA -0.027 4.313 4.340 0.000 0.000 0.218 116 R C 1.404 177.779 176.300 0.125 0.000 1.072 116 R CA 2.033 58.145 56.100 0.020 0.000 0.990 116 R CB -0.673 29.619 30.300 -0.013 0.000 0.889 116 R HN 0.816 nan 8.270 nan 0.000 0.452 117 T N -4.881 109.684 114.554 0.018 0.000 2.858 117 T HA 0.784 5.134 4.350 0.000 0.000 0.285 117 T C 0.192 174.601 174.700 -0.486 0.000 1.052 117 T CA -0.246 61.738 62.100 -0.193 0.000 1.009 117 T CB 1.615 70.382 68.868 -0.169 0.000 1.241 117 T HN 0.605 nan 8.240 nan 0.000 0.542 118 A N 0.000 122.334 122.820 -0.809 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 51.663 52.037 -0.623 0.000 0.836 118 A CB 0.000 18.576 19.000 -0.706 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486