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 1rav_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGKWT NDLGSNMTIG AVNSRGEFTG TYITAVTATS NEIKESPLHG DATA SEQUENCE TENTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDWK ATRVGINIFT RLRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.323 176.300 0.038 0.000 0.893 2 R CA 0.000 56.123 56.100 0.039 0.000 0.921 2 R CB 0.000 30.318 30.300 0.030 0.000 0.687 3 K N 1.205 121.633 120.400 0.047 0.000 2.259 3 K HA -0.036 4.278 4.320 -0.009 0.000 0.514 3 K C -1.544 175.088 176.600 0.053 0.000 1.592 3 K CA -0.240 56.074 56.287 0.044 0.000 1.204 3 K CB -0.054 32.465 32.500 0.031 0.000 1.677 3 K HN 0.430 nan 8.250 nan 0.000 0.434 4 c N 3.515 122.155 118.600 0.067 0.000 2.540 4 c HA 0.451 5.015 4.570 -0.009 0.000 0.377 4 c C 0.842 174.970 174.090 0.063 0.000 1.274 4 c CA 0.205 56.586 56.329 0.088 0.000 1.718 4 c CB -0.689 41.881 42.510 0.100 0.000 2.391 4 c HN 0.558 nan 8.230 nan 0.000 0.565 5 S N 4.356 120.101 115.700 0.075 0.000 2.475 5 S HA 0.513 4.977 4.470 -0.009 0.000 0.298 5 S C 0.582 175.226 174.600 0.072 0.000 1.119 5 S CA -0.738 57.483 58.200 0.036 0.000 1.085 5 S CB 1.024 64.231 63.200 0.010 0.000 1.028 5 S HN 0.730 nan 8.310 nan 0.000 0.489 6 L N 3.928 125.098 121.223 -0.088 0.000 2.313 6 L HA 0.183 4.518 4.340 -0.009 0.000 0.214 6 L C 1.290 178.118 176.870 -0.071 0.000 1.119 6 L CA 1.132 55.837 54.840 -0.225 0.000 0.809 6 L CB -0.724 40.944 42.059 -0.651 0.000 0.933 6 L HN 0.671 nan 8.230 nan 0.000 0.449 7 T N 0.718 115.210 114.554 -0.103 0.000 2.829 7 T HA 0.465 4.810 4.350 -0.009 0.000 0.293 7 T C 0.507 175.151 174.700 -0.093 0.000 0.970 7 T CA 0.684 62.721 62.100 -0.105 0.000 1.168 7 T CB 0.014 68.823 68.868 -0.098 0.000 0.911 7 T HN 0.548 nan 8.240 nan 0.000 0.535 8 G N 2.758 111.486 108.800 -0.120 0.000 2.350 8 G HA2 0.266 4.220 3.960 -0.009 0.000 0.276 8 G HA3 0.266 4.220 3.960 -0.009 0.000 0.276 8 G C -1.980 172.722 174.900 -0.329 0.000 1.313 8 G CA -1.010 43.918 45.100 -0.287 0.000 0.903 8 G HN 0.516 nan 8.290 nan 0.000 0.490 9 K N -0.304 119.775 120.400 -0.535 0.000 2.292 9 K HA 0.577 4.891 4.320 -0.009 0.000 0.257 9 K C -1.559 174.690 176.600 -0.585 0.000 0.940 9 K CA -0.342 55.716 56.287 -0.380 0.000 0.811 9 K CB 2.426 34.795 32.500 -0.218 0.000 1.120 9 K HN 0.509 nan 8.250 nan 0.000 0.428 10 W N 0.169 121.416 121.300 -0.087 0.000 2.962 10 W HA 0.415 5.070 4.660 -0.008 0.000 0.341 10 W C 0.159 176.731 176.519 0.088 0.000 1.155 10 W CA -0.704 56.646 57.345 0.009 0.000 1.165 10 W CB 2.068 31.510 29.460 -0.029 0.000 1.435 10 W HN 0.393 nan 8.180 nan 0.000 0.546 11 T N 1.363 116.172 114.554 0.425 0.000 2.906 11 T HA 0.526 4.870 4.350 -0.009 0.000 0.295 11 T C -0.682 174.169 174.700 0.251 0.000 1.075 11 T CA -0.584 61.685 62.100 0.281 0.000 1.005 11 T CB 0.937 69.883 68.868 0.132 0.000 1.136 11 T HN 0.528 nan 8.240 nan 0.000 0.498 12 N N 0.718 119.452 118.700 0.057 0.000 2.815 12 N HA 0.327 5.061 4.740 -0.009 0.000 0.315 12 N C 0.753 176.229 175.510 -0.056 0.000 1.320 12 N CA -0.448 52.503 53.050 -0.165 0.000 0.846 12 N CB 0.262 38.403 38.487 -0.576 0.000 1.344 12 N HN 0.658 nan 8.380 nan 0.000 0.593 13 D N -0.694 119.659 120.400 -0.078 0.000 2.309 13 D HA -0.133 4.501 4.640 -0.009 0.000 0.212 13 D C 0.919 177.230 176.300 0.019 0.000 0.968 13 D CA 0.985 54.979 54.000 -0.010 0.000 0.882 13 D CB 0.031 40.833 40.800 0.003 0.000 0.918 13 D HN 0.471 nan 8.370 nan 0.000 0.503 14 L N -1.040 120.198 121.223 0.025 0.000 2.808 14 L HA 0.330 4.664 4.340 -0.009 0.000 0.246 14 L C 1.598 178.496 176.870 0.047 0.000 1.153 14 L CA 0.365 55.233 54.840 0.048 0.000 0.956 14 L CB 0.695 42.800 42.059 0.076 0.000 1.270 14 L HN 0.282 nan 8.230 nan 0.000 0.528 15 G N -0.285 108.539 108.800 0.040 0.000 2.254 15 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.225 15 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.225 15 G C 0.390 175.322 174.900 0.053 0.000 1.003 15 G CA 0.202 45.327 45.100 0.042 0.000 0.622 15 G HN 0.315 nan 8.290 nan 0.000 0.507 16 S N 1.632 117.378 115.700 0.078 0.000 2.585 16 S HA 0.584 5.048 4.470 -0.009 0.000 0.273 16 S C 0.119 174.729 174.600 0.018 0.000 1.339 16 S CA -0.118 58.128 58.200 0.075 0.000 1.028 16 S CB 1.037 64.361 63.200 0.206 0.000 0.906 16 S HN 0.570 nan 8.310 nan 0.000 0.528 17 N N 1.174 119.818 118.700 -0.092 0.000 2.321 17 N HA 0.677 5.411 4.740 -0.009 0.000 0.290 17 N C -0.822 174.540 175.510 -0.246 0.000 1.212 17 N CA -0.737 52.273 53.050 -0.067 0.000 0.767 17 N CB 1.685 40.158 38.487 -0.023 0.000 1.494 17 N HN 0.745 nan 8.380 nan 0.000 0.479 18 M N -1.631 117.889 119.600 -0.133 0.000 2.470 18 M HA 0.561 5.035 4.480 -0.009 0.000 0.285 18 M C -1.063 175.183 176.300 -0.089 0.000 1.213 18 M CA -0.678 54.486 55.300 -0.226 0.000 0.901 18 M CB 2.512 34.854 32.600 -0.430 0.000 1.718 18 M HN 0.361 nan 8.290 nan 0.000 0.469 19 T N 1.814 116.300 114.554 -0.114 0.000 2.824 19 T HA 0.754 5.099 4.350 -0.009 0.000 0.282 19 T C -1.130 173.493 174.700 -0.129 0.000 0.993 19 T CA -0.531 61.516 62.100 -0.088 0.000 0.967 19 T CB 0.958 69.773 68.868 -0.087 0.000 0.960 19 T HN 0.717 nan 8.240 nan 0.000 0.441 20 I N 3.548 124.044 120.570 -0.124 0.000 2.441 20 I HA 0.574 4.738 4.170 -0.009 0.000 0.295 20 I C 1.266 177.294 176.117 -0.148 0.000 0.994 20 I CA -0.890 60.290 61.300 -0.199 0.000 1.144 20 I CB 1.957 39.734 38.000 -0.370 0.000 1.314 20 I HN 0.903 nan 8.210 nan 0.000 0.445 21 G N 3.350 112.087 108.800 -0.106 0.000 2.489 21 G HA2 0.540 4.494 3.960 -0.009 0.000 0.271 21 G HA3 0.540 4.494 3.960 -0.009 0.000 0.271 21 G C -0.224 174.640 174.900 -0.060 0.000 1.427 21 G CA -0.414 44.644 45.100 -0.069 0.000 1.057 21 G HN 0.765 nan 8.290 nan 0.000 0.532 22 A N -1.390 121.412 122.820 -0.030 0.000 2.425 22 A HA 0.492 4.806 4.320 -0.009 0.000 0.249 22 A C 0.123 177.725 177.584 0.029 0.000 1.084 22 A CA -0.228 51.799 52.037 -0.017 0.000 0.781 22 A CB 0.427 19.418 19.000 -0.014 0.000 1.019 22 A HN 0.703 nan 8.150 nan 0.000 0.490 23 V N 3.733 123.665 119.914 0.030 0.000 2.509 23 V HA 0.212 4.326 4.120 -0.009 0.000 0.284 23 V C 0.517 176.653 176.094 0.070 0.000 1.047 23 V CA -0.559 61.802 62.300 0.101 0.000 0.952 23 V CB 0.907 32.790 31.823 0.099 0.000 0.988 23 V HN 1.108 nan 8.190 nan 0.000 0.469 24 N N 2.905 121.649 118.700 0.073 0.000 2.418 24 N HA 0.132 4.867 4.740 -0.009 0.000 0.283 24 N C 1.304 176.838 175.510 0.040 0.000 1.267 24 N CA -0.050 53.025 53.050 0.042 0.000 0.975 24 N CB 0.291 38.795 38.487 0.027 0.000 1.167 24 N HN 0.524 nan 8.380 nan 0.000 0.581 25 S N -0.650 115.066 115.700 0.027 0.000 2.419 25 S HA -0.158 4.307 4.470 -0.009 0.000 0.235 25 S C 1.354 175.970 174.600 0.026 0.000 1.019 25 S CA 0.720 58.934 58.200 0.024 0.000 0.982 25 S CB -0.461 62.749 63.200 0.017 0.000 0.789 25 S HN 0.612 nan 8.310 nan 0.000 0.490 26 R N 1.021 121.535 120.500 0.023 0.000 2.313 26 R HA 0.303 4.638 4.340 -0.009 0.000 0.199 26 R C 1.570 177.888 176.300 0.031 0.000 0.958 26 R CA 0.429 56.541 56.100 0.020 0.000 1.047 26 R CB -0.437 29.868 30.300 0.009 0.000 0.955 26 R HN 0.588 nan 8.270 nan 0.000 0.481 27 G N 1.292 110.123 108.800 0.051 0.000 2.148 27 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.254 27 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.254 27 G C -0.402 174.551 174.900 0.089 0.000 0.981 27 G CA 0.097 45.250 45.100 0.088 0.000 0.670 27 G HN 0.454 nan 8.290 nan 0.000 0.528 28 E N -0.310 119.908 120.200 0.029 0.000 2.354 28 E HA 0.607 4.952 4.350 -0.009 0.000 0.269 28 E C 0.105 176.719 176.600 0.023 0.000 1.036 28 E CA -0.173 56.193 56.400 -0.057 0.000 0.876 28 E CB 0.633 30.294 29.700 -0.065 0.000 1.009 28 E HN 0.751 nan 8.360 nan 0.000 0.416 29 F N -1.294 118.640 119.950 -0.027 0.000 2.645 29 F HA 0.718 5.238 4.527 -0.010 0.000 0.310 29 F C -0.658 175.067 175.800 -0.126 0.000 1.102 29 F CA -0.975 56.978 58.000 -0.078 0.000 0.952 29 F CB 1.743 40.680 39.000 -0.104 0.000 1.326 29 F HN 0.335 nan 8.300 nan 0.000 0.456 30 T N -0.286 114.337 114.554 0.116 0.000 2.864 30 T HA 0.913 5.257 4.350 -0.009 0.000 0.289 30 T C -0.550 174.119 174.700 -0.052 0.000 1.082 30 T CA -0.110 61.928 62.100 -0.103 0.000 1.009 30 T CB 1.608 70.274 68.868 -0.338 0.000 1.234 30 T HN 1.632 nan 8.240 nan 0.000 0.526 31 G N 0.350 109.054 108.800 -0.160 0.000 2.427 31 G HA2 0.540 4.494 3.960 -0.009 0.000 0.306 31 G HA3 0.540 4.494 3.960 -0.009 0.000 0.306 31 G C -1.518 173.307 174.900 -0.126 0.000 1.280 31 G CA -0.463 44.554 45.100 -0.138 0.000 0.837 31 G HN 0.838 nan 8.290 nan 0.000 0.482 32 T N -0.530 113.964 114.554 -0.099 0.000 2.893 32 T HA 0.575 4.919 4.350 -0.009 0.000 0.293 32 T C -1.799 172.895 174.700 -0.009 0.000 1.027 32 T CA -0.309 61.772 62.100 -0.031 0.000 0.988 32 T CB 2.147 71.006 68.868 -0.015 0.000 1.043 32 T HN 0.520 nan 8.240 nan 0.000 0.461 33 Y N 2.369 122.646 120.300 -0.038 0.000 2.341 33 Y HA 0.659 5.205 4.550 -0.007 0.000 0.338 33 Y C -0.836 175.158 175.900 0.156 0.000 0.965 33 Y CA -1.213 56.909 58.100 0.036 0.000 1.108 33 Y CB 0.781 39.243 38.460 0.002 0.000 1.180 33 Y HN 0.536 nan 8.280 nan 0.000 0.458 34 I N 5.901 126.483 120.570 0.021 0.000 2.389 34 I HA 0.453 4.618 4.170 -0.009 0.000 0.288 34 I C -0.150 176.044 176.117 0.128 0.000 0.999 34 I CA -0.381 60.986 61.300 0.112 0.000 1.129 34 I CB 1.836 39.847 38.000 0.020 0.000 1.288 34 I HN 0.611 nan 8.210 nan 0.000 0.444 35 T N 3.313 118.013 114.554 0.243 0.000 2.648 35 T HA 0.739 5.083 4.350 -0.009 0.000 0.304 35 T C -0.652 174.099 174.700 0.084 0.000 1.312 35 T CA 0.390 62.610 62.100 0.201 0.000 1.023 35 T CB 1.923 71.010 68.868 0.364 0.000 1.612 35 T HN 0.629 nan 8.240 nan 0.000 0.487 36 A N 0.379 123.215 122.820 0.027 0.000 2.736 36 A HA 0.535 4.850 4.320 -0.009 0.000 0.222 36 A C 0.739 178.282 177.584 -0.069 0.000 1.267 36 A CA 0.650 52.650 52.037 -0.062 0.000 1.026 36 A CB -0.646 18.328 19.000 -0.043 0.000 1.281 36 A HN 1.163 nan 8.150 nan 0.000 0.577 37 V N -2.024 117.875 119.914 -0.025 0.000 4.089 37 V HA 0.641 4.755 4.120 -0.009 0.000 0.267 37 V C 1.675 177.719 176.094 -0.082 0.000 0.997 37 V CA 1.482 63.761 62.300 -0.034 0.000 0.788 37 V CB -0.315 31.513 31.823 0.007 0.000 1.175 37 V HN 1.880 nan 8.190 nan 0.000 0.383 38 T N -3.209 111.289 114.554 -0.094 0.000 13.275 38 T HA -0.303 4.041 4.350 -0.009 0.000 0.419 38 T C 1.066 175.713 174.700 -0.088 0.000 1.444 38 T CA 2.937 64.955 62.100 -0.136 0.000 2.363 38 T CB -2.077 66.665 68.868 -0.209 0.000 2.804 38 T HN 2.877 nan 8.240 nan 0.000 0.610 39 A N -0.087 122.686 122.820 -0.078 0.000 2.399 39 A HA 0.433 4.747 4.320 -0.009 0.000 0.218 39 A C 0.736 178.274 177.584 -0.077 0.000 2.864 39 A CA 1.346 53.347 52.037 -0.060 0.000 1.547 39 A CB -0.440 18.535 19.000 -0.041 0.000 0.283 39 A HN 1.826 nan 8.150 nan 0.000 0.542 40 T N 0.615 115.085 114.554 -0.139 0.000 2.723 40 T HA 0.470 4.814 4.350 -0.009 0.000 0.297 40 T C 1.182 175.767 174.700 -0.191 0.000 0.925 40 T CA 0.928 62.892 62.100 -0.226 0.000 1.030 40 T CB 0.519 69.046 68.868 -0.569 0.000 0.905 40 T HN 0.744 nan 8.240 nan 0.000 0.502 41 S N 5.558 121.182 115.700 -0.127 0.000 2.455 41 S HA -0.048 4.416 4.470 -0.009 0.000 0.199 41 S C 1.378 175.914 174.600 -0.106 0.000 1.169 41 S CA 1.342 59.486 58.200 -0.094 0.000 1.503 41 S CB -0.811 62.352 63.200 -0.062 0.000 0.960 41 S HN 1.035 nan 8.310 nan 0.000 0.385 42 N N 0.202 118.850 118.700 -0.087 0.000 1.210 42 N HA -0.213 4.521 4.740 -0.009 0.000 0.097 42 N C 0.646 176.116 175.510 -0.067 0.000 0.753 42 N CA 1.941 54.945 53.050 -0.077 0.000 0.824 42 N CB -0.885 37.543 38.487 -0.100 0.000 0.952 42 N HN 0.605 nan 8.380 nan 0.000 0.704 43 E N -0.829 119.334 120.200 -0.062 0.000 2.476 43 E HA 0.488 4.832 4.350 -0.009 0.000 0.193 43 E C -0.385 176.188 176.600 -0.045 0.000 0.966 43 E CA 0.945 57.319 56.400 -0.044 0.000 1.114 43 E CB 0.484 30.168 29.700 -0.027 0.000 1.151 43 E HN 0.506 nan 8.360 nan 0.000 0.487 44 I N -1.379 119.165 120.570 -0.043 0.000 2.680 44 I HA 0.580 4.744 4.170 -0.009 0.000 0.291 44 I C -1.401 174.707 176.117 -0.015 0.000 1.244 44 I CA -1.169 60.117 61.300 -0.024 0.000 1.042 44 I CB 1.885 39.889 38.000 0.006 0.000 1.277 44 I HN -0.231 nan 8.210 nan 0.000 0.423 45 K N 3.748 124.150 120.400 0.004 0.000 2.316 45 K HA 0.545 4.860 4.320 -0.009 0.000 0.251 45 K C -1.060 175.686 176.600 0.243 0.000 0.934 45 K CA -0.490 55.847 56.287 0.085 0.000 0.802 45 K CB 2.809 35.282 32.500 -0.045 0.000 1.171 45 K HN 0.867 nan 8.250 nan 0.000 0.426 46 E N 0.774 121.131 120.200 0.262 0.000 2.199 46 E HA 0.486 4.830 4.350 -0.009 0.000 0.265 46 E C -1.149 175.621 176.600 0.283 0.000 0.882 46 E CA -0.427 56.124 56.400 0.251 0.000 0.759 46 E CB 1.249 31.032 29.700 0.138 0.000 1.148 46 E HN 0.388 nan 8.360 nan 0.000 0.412 47 S N 4.589 120.465 115.700 0.293 0.000 2.568 47 S HA 0.587 5.051 4.470 -0.009 0.000 0.293 47 S C -2.638 172.008 174.600 0.078 0.000 1.089 47 S CA -1.402 56.905 58.200 0.179 0.000 0.945 47 S CB 1.707 64.980 63.200 0.121 0.000 1.077 47 S HN 0.540 nan 8.310 nan 0.000 0.485 48 P HA 0.484 nan 4.420 nan 0.000 0.274 48 P C -1.229 176.085 177.300 0.025 0.000 1.231 48 P CA -0.594 62.525 63.100 0.032 0.000 0.790 48 P CB 0.270 32.043 31.700 0.122 0.000 0.951 49 L N -0.386 120.829 121.223 -0.015 0.000 2.393 49 L HA 0.708 5.043 4.340 -0.009 0.000 0.260 49 L C -0.994 175.857 176.870 -0.031 0.000 1.002 49 L CA -0.392 54.476 54.840 0.047 0.000 0.818 49 L CB 2.045 44.061 42.059 -0.071 0.000 1.369 49 L HN 0.385 nan 8.230 nan 0.000 0.412 50 H N 0.911 119.962 119.070 -0.031 0.000 2.865 50 H HA 0.816 5.368 4.556 -0.008 0.000 0.362 50 H C -0.642 174.593 175.328 -0.154 0.000 1.114 50 H CA -0.658 55.325 56.048 -0.107 0.000 1.208 50 H CB 2.371 32.076 29.762 -0.096 0.000 1.727 50 H HN 1.116 nan 8.280 nan 0.000 0.534 51 G N 0.715 109.232 108.800 -0.472 0.000 2.634 51 G HA2 0.504 4.458 3.960 -0.009 0.000 0.309 51 G HA3 0.504 4.458 3.960 -0.009 0.000 0.309 51 G C -1.008 173.332 174.900 -0.933 0.000 1.299 51 G CA -0.472 44.302 45.100 -0.544 0.000 0.798 51 G HN 0.630 nan 8.290 nan 0.000 0.490 52 T N -2.418 111.867 114.554 -0.448 0.000 2.896 52 T HA 0.735 5.079 4.350 -0.009 0.000 0.297 52 T C -1.156 173.708 174.700 0.274 0.000 1.108 52 T CA -0.662 61.333 62.100 -0.174 0.000 1.004 52 T CB 2.659 71.499 68.868 -0.046 0.000 1.159 52 T HN 0.684 nan 8.240 nan 0.000 0.499 53 E N 1.461 121.856 120.200 0.325 0.000 2.187 53 E HA 0.247 4.591 4.350 -0.009 0.000 0.268 53 E C -0.757 175.955 176.600 0.186 0.000 0.896 53 E CA -0.806 55.803 56.400 0.348 0.000 0.766 53 E CB 1.228 31.126 29.700 0.329 0.000 1.142 53 E HN 0.651 nan 8.360 nan 0.000 0.408 54 N N 2.577 121.368 118.700 0.152 0.000 2.497 54 N HA -0.000 4.734 4.740 -0.009 0.000 0.268 54 N C 0.263 175.815 175.510 0.071 0.000 1.171 54 N CA 0.507 53.609 53.050 0.086 0.000 0.948 54 N CB 1.123 39.645 38.487 0.057 0.000 1.069 54 N HN 0.615 nan 8.380 nan 0.000 0.460 55 T N 0.492 115.078 114.554 0.054 0.000 3.044 55 T HA 0.209 4.553 4.350 -0.009 0.000 0.260 55 T C 0.984 175.703 174.700 0.033 0.000 1.019 55 T CA -0.416 61.711 62.100 0.045 0.000 0.921 55 T CB 0.124 69.018 68.868 0.044 0.000 1.053 55 T HN 0.313 nan 8.240 nan 0.000 0.533 56 I N 3.579 124.165 120.570 0.028 0.000 2.828 56 I HA 0.059 4.224 4.170 -0.009 0.000 0.292 56 I C 0.845 176.975 176.117 0.021 0.000 1.206 56 I CA 0.560 61.873 61.300 0.021 0.000 1.420 56 I CB -1.664 36.347 38.000 0.017 0.000 1.368 56 I HN 0.547 nan 8.210 nan 0.000 0.556 57 N N 3.513 122.225 118.700 0.019 0.000 2.909 57 N HA -0.226 4.508 4.740 -0.009 0.000 0.242 57 N C -0.116 175.407 175.510 0.022 0.000 0.975 57 N CA 0.751 53.813 53.050 0.019 0.000 0.921 57 N CB -0.816 37.682 38.487 0.018 0.000 1.112 57 N HN 0.610 nan 8.380 nan 0.000 0.581 58 K N 0.112 120.527 120.400 0.024 0.000 3.311 58 K HA -0.266 4.049 4.320 -0.009 0.000 0.270 58 K C -0.454 176.163 176.600 0.028 0.000 0.927 58 K CA 0.822 57.124 56.287 0.027 0.000 0.706 58 K CB -0.463 32.051 32.500 0.024 0.000 1.418 58 K HN 0.269 nan 8.250 nan 0.000 0.459 59 R N -0.422 120.095 120.500 0.028 0.000 2.694 59 R HA 0.021 4.355 4.340 -0.009 0.000 0.268 59 R C 1.686 178.005 176.300 0.032 0.000 1.061 59 R CA 0.688 56.806 56.100 0.029 0.000 1.133 59 R CB -0.008 30.306 30.300 0.024 0.000 1.020 59 R HN 0.442 nan 8.270 nan 0.000 0.475 60 T N -1.819 112.757 114.554 0.037 0.000 3.067 60 T HA -0.004 4.340 4.350 -0.009 0.000 0.261 60 T C 0.531 175.257 174.700 0.043 0.000 1.110 60 T CA 0.517 62.642 62.100 0.042 0.000 1.113 60 T CB 0.213 69.110 68.868 0.050 0.000 0.917 60 T HN 0.515 nan 8.240 nan 0.000 0.499 61 Q N 2.277 122.094 119.800 0.029 0.000 2.907 61 Q HA 0.327 4.661 4.340 -0.009 0.000 0.262 61 Q C -2.861 173.101 176.000 -0.062 0.000 0.997 61 Q CA -2.152 53.642 55.803 -0.016 0.000 0.797 61 Q CB 1.793 30.529 28.738 -0.004 0.000 1.228 61 Q HN 0.353 nan 8.270 nan 0.000 0.466 62 P HA -0.007 nan 4.420 nan 0.000 0.274 62 P C 0.091 177.412 177.300 0.035 0.000 1.231 62 P CA 0.009 63.126 63.100 0.027 0.000 0.790 62 P CB 0.958 32.708 31.700 0.083 0.000 0.951 63 T N -0.427 114.127 114.554 0.001 0.000 2.874 63 T HA 0.689 5.033 4.350 -0.009 0.000 0.281 63 T C -0.112 174.639 174.700 0.083 0.000 0.994 63 T CA -0.285 61.759 62.100 -0.094 0.000 1.015 63 T CB 0.125 68.914 68.868 -0.133 0.000 1.028 63 T HN 0.466 nan 8.240 nan 0.000 0.523 64 F N -2.284 117.687 119.950 0.035 0.000 2.779 64 F HA 0.841 5.364 4.527 -0.007 0.000 0.316 64 F C -0.469 175.407 175.800 0.127 0.000 1.164 64 F CA -1.185 56.890 58.000 0.124 0.000 0.924 64 F CB 1.049 40.174 39.000 0.208 0.000 1.348 64 F HN 0.969 nan 8.300 nan 0.000 0.467 65 G N 0.113 109.185 108.800 0.453 0.000 2.704 65 G HA2 0.755 4.709 3.960 -0.009 0.000 0.293 65 G HA3 0.755 4.709 3.960 -0.009 0.000 0.293 65 G C -2.221 172.959 174.900 0.468 0.000 1.421 65 G CA -0.791 44.478 45.100 0.281 0.000 0.870 65 G HN 1.423 nan 8.290 nan 0.000 0.492 66 F N -1.509 118.605 119.950 0.274 0.000 2.703 66 F HA 0.783 5.307 4.527 -0.006 0.000 0.308 66 F C -0.775 175.127 175.800 0.170 0.000 1.126 66 F CA -1.222 56.884 58.000 0.177 0.000 0.959 66 F CB 1.244 40.387 39.000 0.237 0.000 1.297 66 F HN 0.481 nan 8.300 nan 0.000 0.441 67 T N 2.194 116.949 114.554 0.335 0.000 2.823 67 T HA 0.617 4.962 4.350 -0.009 0.000 0.279 67 T C -0.824 173.972 174.700 0.161 0.000 0.998 67 T CA -0.686 61.519 62.100 0.174 0.000 0.994 67 T CB 1.763 70.658 68.868 0.044 0.000 0.960 67 T HN 0.590 nan 8.240 nan 0.000 0.448 68 V N 3.876 123.766 119.914 -0.040 0.000 2.364 68 V HA 0.295 4.409 4.120 -0.009 0.000 0.272 68 V C 0.617 176.346 176.094 -0.608 0.000 1.036 68 V CA -0.834 61.215 62.300 -0.419 0.000 0.880 68 V CB 0.795 32.036 31.823 -0.969 0.000 0.991 68 V HN 0.884 nan 8.190 nan 0.000 0.460 69 N N 5.112 123.583 118.700 -0.383 0.000 2.663 69 N HA 0.170 4.904 4.740 -0.009 0.000 0.250 69 N C -0.509 174.833 175.510 -0.279 0.000 1.129 69 N CA -0.689 52.194 53.050 -0.278 0.000 0.995 69 N CB 0.311 38.720 38.487 -0.131 0.000 1.324 69 N HN 0.667 nan 8.380 nan 0.000 0.512 70 W N 3.227 124.436 121.300 -0.151 0.000 2.347 70 W HA 0.032 4.684 4.660 -0.013 0.000 0.333 70 W C 1.261 177.606 176.519 -0.291 0.000 1.383 70 W CA -0.812 56.334 57.345 -0.332 0.000 1.283 70 W CB 0.474 29.584 29.460 -0.584 0.000 1.253 70 W HN 0.280 nan 8.180 nan 0.000 0.563 71 K N 2.426 122.842 120.400 0.026 0.000 2.379 71 K HA 0.076 4.390 4.320 -0.009 0.000 0.194 71 K C 0.804 177.483 176.600 0.132 0.000 1.031 71 K CA 0.300 56.640 56.287 0.089 0.000 1.037 71 K CB -0.224 32.382 32.500 0.176 0.000 0.824 71 K HN 0.563 nan 8.250 nan 0.000 0.516 72 F N -1.990 118.059 119.950 0.165 0.000 2.683 72 F HA 0.509 5.030 4.527 -0.011 0.000 0.306 72 F C 0.167 176.001 175.800 0.056 0.000 1.102 72 F CA -0.970 57.084 58.000 0.090 0.000 1.244 72 F CB 0.176 39.219 39.000 0.072 0.000 1.029 72 F HN -0.231 nan 8.300 nan 0.000 0.545 73 S N -0.088 115.482 115.700 -0.217 0.000 2.607 73 S HA 0.346 4.811 4.470 -0.009 0.000 0.273 73 S C 0.089 174.653 174.600 -0.061 0.000 1.148 73 S CA -0.574 57.539 58.200 -0.145 0.000 0.833 73 S CB 1.415 64.404 63.200 -0.351 0.000 1.130 73 S HN 0.321 nan 8.310 nan 0.000 0.470 74 E N 0.871 121.052 120.200 -0.030 0.000 2.489 74 E HA 0.178 4.523 4.350 -0.009 0.000 0.193 74 E C 0.064 176.669 176.600 0.008 0.000 1.057 74 E CA -0.004 56.392 56.400 -0.007 0.000 0.866 74 E CB 0.396 30.092 29.700 -0.006 0.000 0.916 74 E HN 0.355 nan 8.360 nan 0.000 0.500 75 S N 0.491 116.204 115.700 0.022 0.000 2.707 75 S HA 0.384 4.848 4.470 -0.009 0.000 0.276 75 S C 0.142 174.879 174.600 0.228 0.000 1.179 75 S CA -0.466 57.783 58.200 0.083 0.000 0.992 75 S CB 1.624 64.840 63.200 0.027 0.000 1.030 75 S HN -0.039 nan 8.310 nan 0.000 0.554 76 T N 1.655 116.323 114.554 0.189 0.000 2.886 76 T HA 0.544 4.888 4.350 -0.009 0.000 0.292 76 T C -0.829 173.965 174.700 0.157 0.000 1.012 76 T CA -0.546 61.629 62.100 0.125 0.000 0.982 76 T CB 1.695 70.571 68.868 0.013 0.000 1.018 76 T HN 0.478 nan 8.240 nan 0.000 0.451 77 T N 2.524 117.141 114.554 0.106 0.000 2.829 77 T HA 0.660 5.005 4.350 -0.009 0.000 0.280 77 T C -0.061 174.632 174.700 -0.012 0.000 0.999 77 T CA -0.692 61.463 62.100 0.092 0.000 0.983 77 T CB 1.202 70.203 68.868 0.221 0.000 0.968 77 T HN 0.612 nan 8.240 nan 0.000 0.446 78 V N 0.746 120.629 119.914 -0.052 0.000 2.628 78 V HA 0.855 4.969 4.120 -0.009 0.000 0.306 78 V C -1.230 174.763 176.094 -0.168 0.000 1.045 78 V CA -1.020 61.253 62.300 -0.045 0.000 0.905 78 V CB 1.085 32.891 31.823 -0.029 0.000 0.997 78 V HN 0.689 nan 8.190 nan 0.000 0.436 79 F N 1.450 121.191 119.950 -0.349 0.000 2.522 79 F HA 0.824 5.346 4.527 -0.007 0.000 0.324 79 F C 0.469 176.062 175.800 -0.346 0.000 1.077 79 F CA -0.398 57.380 58.000 -0.370 0.000 0.944 79 F CB 2.432 40.943 39.000 -0.815 0.000 1.175 79 F HN 0.745 nan 8.300 nan 0.000 0.468 80 T N 0.845 115.380 114.554 -0.031 0.000 2.933 80 T HA 0.811 5.155 4.350 -0.009 0.000 0.305 80 T C -0.457 174.058 174.700 -0.308 0.000 1.092 80 T CA -0.217 61.762 62.100 -0.201 0.000 1.008 80 T CB 1.451 70.219 68.868 -0.167 0.000 1.102 80 T HN 1.011 nan 8.240 nan 0.000 0.469 81 G N 1.847 110.177 108.800 -0.783 0.000 2.500 81 G HA2 0.546 4.501 3.960 -0.009 0.000 0.299 81 G HA3 0.546 4.501 3.960 -0.009 0.000 0.299 81 G C -1.934 172.428 174.900 -0.896 0.000 1.242 81 G CA -0.506 44.209 45.100 -0.640 0.000 0.859 81 G HN 0.783 nan 8.290 nan 0.000 0.481 82 Q N -1.310 118.218 119.800 -0.453 0.000 2.359 82 Q HA 0.521 4.855 4.340 -0.009 0.000 0.274 82 Q C -1.440 174.481 176.000 -0.131 0.000 1.074 82 Q CA -0.699 54.877 55.803 -0.378 0.000 0.810 82 Q CB 2.595 30.936 28.738 -0.661 0.000 1.342 82 Q HN 0.732 nan 8.270 nan 0.000 0.427 83 c N 5.016 123.617 118.600 0.003 0.000 2.256 83 c HA 0.585 5.149 4.570 -0.009 0.000 0.333 83 c C -0.957 173.057 174.090 -0.127 0.000 1.183 83 c CA -0.352 55.987 56.329 0.017 0.000 1.692 83 c CB -1.412 41.119 42.510 0.034 0.000 2.274 83 c HN 0.655 nan 8.230 nan 0.000 0.509 84 F N 5.525 125.560 119.950 0.141 0.000 2.483 84 F HA 0.623 5.144 4.527 -0.010 0.000 0.329 84 F C 0.459 176.325 175.800 0.110 0.000 1.064 84 F CA -1.079 56.989 58.000 0.112 0.000 0.986 84 F CB 0.955 40.016 39.000 0.102 0.000 1.218 84 F HN 0.238 nan 8.300 nan 0.000 0.484 85 I N 2.173 122.943 120.570 0.333 0.000 2.307 85 I HA 0.156 4.320 4.170 -0.009 0.000 0.289 85 I C -0.017 176.203 176.117 0.172 0.000 1.021 85 I CA -0.616 60.809 61.300 0.208 0.000 1.224 85 I CB 0.368 38.454 38.000 0.143 0.000 1.376 85 I HN 0.452 nan 8.210 nan 0.000 0.470 86 D N 5.148 125.633 120.400 0.141 0.000 2.357 86 D HA 0.134 4.769 4.640 -0.009 0.000 0.242 86 D C 1.436 177.765 176.300 0.048 0.000 1.153 86 D CA -0.204 53.840 54.000 0.073 0.000 0.918 86 D CB 1.347 42.194 40.800 0.078 0.000 1.181 86 D HN 0.319 nan 8.370 nan 0.000 0.435 87 R N 1.140 121.652 120.500 0.020 0.000 2.174 87 R HA -0.204 4.131 4.340 -0.009 0.000 0.253 87 R C 1.276 177.590 176.300 0.024 0.000 1.165 87 R CA 1.656 57.766 56.100 0.017 0.000 0.984 87 R CB -0.546 29.756 30.300 0.004 0.000 0.873 87 R HN 0.639 nan 8.270 nan 0.000 0.456 88 N N -1.117 117.600 118.700 0.029 0.000 2.322 88 N HA 0.039 4.773 4.740 -0.009 0.000 0.194 88 N C 0.843 176.374 175.510 0.035 0.000 1.126 88 N CA 0.416 53.483 53.050 0.029 0.000 0.845 88 N CB 0.753 39.256 38.487 0.027 0.000 0.976 88 N HN 0.178 nan 8.380 nan 0.000 0.475 89 G N 0.794 109.621 108.800 0.045 0.000 2.176 89 G HA2 -0.301 3.653 3.960 -0.009 0.000 0.253 89 G HA3 -0.301 3.653 3.960 -0.009 0.000 0.253 89 G C -0.060 174.875 174.900 0.060 0.000 0.979 89 G CA -0.083 45.046 45.100 0.049 0.000 0.641 89 G HN 0.368 nan 8.290 nan 0.000 0.530 90 K N 0.800 121.242 120.400 0.069 0.000 2.237 90 K HA 0.401 4.716 4.320 -0.009 0.000 0.270 90 K C 0.227 176.908 176.600 0.136 0.000 1.015 90 K CA -0.260 56.079 56.287 0.086 0.000 0.949 90 K CB 0.728 33.277 32.500 0.083 0.000 0.976 90 K HN 0.369 nan 8.250 nan 0.000 0.472 91 E N 1.147 121.446 120.200 0.164 0.000 2.283 91 E HA 0.206 4.551 4.350 -0.009 0.000 0.278 91 E C -1.107 175.707 176.600 0.357 0.000 1.027 91 E CA -0.410 56.146 56.400 0.261 0.000 0.843 91 E CB 1.295 31.186 29.700 0.319 0.000 1.062 91 E HN 0.107 nan 8.360 nan 0.000 0.401 92 V N 4.139 124.269 119.914 0.359 0.000 2.623 92 V HA 0.218 4.333 4.120 -0.009 0.000 0.304 92 V C -1.115 175.165 176.094 0.310 0.000 1.054 92 V CA -0.940 61.571 62.300 0.352 0.000 0.882 92 V CB 1.447 33.451 31.823 0.302 0.000 1.002 92 V HN 0.471 nan 8.190 nan 0.000 0.424 93 L N 5.521 126.877 121.223 0.221 0.000 2.264 93 L HA 0.513 4.848 4.340 -0.009 0.000 0.289 93 L C 0.280 177.377 176.870 0.378 0.000 1.044 93 L CA -0.169 54.789 54.840 0.196 0.000 0.807 93 L CB 1.076 43.080 42.059 -0.092 0.000 1.192 93 L HN 0.550 nan 8.230 nan 0.000 0.425 94 K N 2.744 123.379 120.400 0.391 0.000 2.265 94 K HA 0.692 5.006 4.320 -0.009 0.000 0.267 94 K C -0.181 176.594 176.600 0.292 0.000 0.994 94 K CA -0.507 55.990 56.287 0.351 0.000 0.860 94 K CB 1.909 34.638 32.500 0.381 0.000 1.099 94 K HN 0.695 nan 8.250 nan 0.000 0.448 95 T N -0.137 114.613 114.554 0.327 0.000 2.883 95 T HA 0.658 5.002 4.350 -0.009 0.000 0.296 95 T C -0.273 174.559 174.700 0.220 0.000 1.117 95 T CA -1.012 61.270 62.100 0.302 0.000 1.006 95 T CB 1.474 70.701 68.868 0.600 0.000 1.191 95 T HN 0.393 nan 8.240 nan 0.000 0.508 96 M N 1.824 121.484 119.600 0.100 0.000 2.591 96 M HA 0.624 5.098 4.480 -0.009 0.000 0.306 96 M C -1.342 174.884 176.300 -0.124 0.000 1.190 96 M CA -0.776 54.460 55.300 -0.108 0.000 0.889 96 M CB 2.605 35.102 32.600 -0.171 0.000 1.728 96 M HN 0.825 nan 8.290 nan 0.000 0.458 97 W N 1.730 122.888 121.300 -0.236 0.000 3.031 97 W HA 0.779 5.435 4.660 -0.007 0.000 0.337 97 W C -2.597 173.749 176.519 -0.289 0.000 1.187 97 W CA -1.004 56.063 57.345 -0.465 0.000 1.166 97 W CB 0.781 29.625 29.460 -1.026 0.000 1.437 97 W HN 0.511 nan 8.180 nan 0.000 0.551 98 L N 3.407 124.684 121.223 0.091 0.000 2.356 98 L HA 0.446 4.780 4.340 -0.009 0.000 0.277 98 L C -0.716 176.284 176.870 0.217 0.000 0.996 98 L CA -1.028 53.882 54.840 0.115 0.000 0.822 98 L CB 1.834 43.897 42.059 0.007 0.000 1.256 98 L HN 0.339 nan 8.230 nan 0.000 0.413 99 L N 4.020 125.423 121.223 0.301 0.000 2.298 99 L HA 0.591 4.925 4.340 -0.009 0.000 0.284 99 L C -0.366 176.561 176.870 0.094 0.000 1.013 99 L CA -0.315 54.627 54.840 0.170 0.000 0.824 99 L CB 1.169 43.296 42.059 0.114 0.000 1.221 99 L HN 0.536 nan 8.230 nan 0.000 0.418 100 R N 3.464 124.003 120.500 0.065 0.000 2.229 100 R HA 0.623 4.957 4.340 -0.009 0.000 0.328 100 R C -0.821 175.487 176.300 0.013 0.000 1.009 100 R CA 0.009 56.126 56.100 0.028 0.000 0.864 100 R CB 1.072 31.385 30.300 0.020 0.000 1.085 100 R HN 0.779 nan 8.270 nan 0.000 0.453 101 S N 1.914 117.603 115.700 -0.017 0.000 2.617 101 S HA 0.343 4.808 4.470 -0.009 0.000 0.283 101 S C -0.740 173.840 174.600 -0.035 0.000 1.189 101 S CA -0.589 57.591 58.200 -0.033 0.000 1.036 101 S CB 1.138 64.305 63.200 -0.056 0.000 1.014 101 S HN 0.761 nan 8.310 nan 0.000 0.522 102 S N 1.477 117.159 115.700 -0.030 0.000 2.528 102 S HA 0.509 4.973 4.470 -0.009 0.000 0.277 102 S C -0.017 174.560 174.600 -0.038 0.000 1.297 102 S CA -0.735 57.449 58.200 -0.028 0.000 1.052 102 S CB 0.170 63.360 63.200 -0.018 0.000 0.917 102 S HN 0.659 nan 8.310 nan 0.000 0.492 103 V N 1.079 120.970 119.914 -0.038 0.000 2.881 103 V HA 0.575 4.689 4.120 -0.009 0.000 0.316 103 V C 0.601 176.681 176.094 -0.023 0.000 1.070 103 V CA -1.051 61.224 62.300 -0.042 0.000 0.976 103 V CB 1.572 33.358 31.823 -0.061 0.000 1.038 103 V HN 0.854 nan 8.190 nan 0.000 0.446 104 N N 0.588 119.278 118.700 -0.016 0.000 2.395 104 N HA 0.064 4.798 4.740 -0.009 0.000 0.175 104 N C -0.272 175.239 175.510 0.001 0.000 1.029 104 N CA 0.929 53.975 53.050 -0.006 0.000 0.897 104 N CB 0.369 38.854 38.487 -0.003 0.000 0.991 104 N HN 0.955 nan 8.380 nan 0.000 0.441 105 D N -0.345 120.057 120.400 0.004 0.000 2.498 105 D HA 0.189 4.824 4.640 -0.009 0.000 0.247 105 D C 0.825 177.136 176.300 0.019 0.000 1.070 105 D CA -0.548 53.461 54.000 0.015 0.000 0.842 105 D CB 1.952 42.767 40.800 0.025 0.000 1.361 105 D HN -0.104 nan 8.370 nan 0.000 0.484 106 I N 2.590 123.173 120.570 0.023 0.000 2.530 106 I HA -0.049 4.115 4.170 -0.009 0.000 0.257 106 I C 1.691 177.842 176.117 0.057 0.000 1.179 106 I CA 1.648 62.967 61.300 0.031 0.000 1.440 106 I CB 0.058 38.075 38.000 0.029 0.000 1.087 106 I HN 0.568 nan 8.210 nan 0.000 0.440 107 G N -0.331 108.509 108.800 0.065 0.000 2.471 107 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.219 107 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.219 107 G C 0.945 175.951 174.900 0.177 0.000 1.125 107 G CA 0.833 45.998 45.100 0.108 0.000 0.775 107 G HN 0.405 nan 8.290 nan 0.000 0.548 108 D N -0.317 120.139 120.400 0.094 0.000 2.339 108 D HA 0.096 4.730 4.640 -0.009 0.000 0.217 108 D C 1.565 177.774 176.300 -0.152 0.000 1.050 108 D CA -0.016 53.992 54.000 0.014 0.000 0.856 108 D CB 0.271 41.053 40.800 -0.030 0.000 0.922 108 D HN 0.210 nan 8.370 nan 0.000 0.518 109 D N 0.613 121.003 120.400 -0.018 0.000 2.149 109 D HA -0.210 4.424 4.640 -0.009 0.000 0.194 109 D C 1.864 178.123 176.300 -0.069 0.000 1.001 109 D CA 1.227 55.209 54.000 -0.030 0.000 0.849 109 D CB -0.067 40.761 40.800 0.047 0.000 0.939 109 D HN 0.402 nan 8.370 nan 0.000 0.449 110 W N 1.785 123.085 121.300 -0.000 0.000 2.341 110 W HA -0.175 4.480 4.660 -0.008 0.000 0.283 110 W C 0.735 177.254 176.519 0.000 0.000 1.215 110 W CA 1.196 58.541 57.345 -0.001 0.000 1.211 110 W CB -0.744 28.715 29.460 -0.003 0.000 1.131 110 W HN 0.205 nan 8.180 nan 0.000 0.552 111 K N 0.101 119.806 120.400 -1.158 0.000 2.440 111 K HA 0.560 4.875 4.320 -0.009 0.000 0.206 111 K C 1.400 177.704 176.600 -0.494 0.000 1.025 111 K CA 0.496 56.137 56.287 -1.078 0.000 1.135 111 K CB 0.218 31.750 32.500 -1.612 0.000 0.856 111 K HN -0.036 nan 8.250 nan 0.000 0.502 112 A N 0.992 123.626 122.820 -0.310 0.000 2.238 112 A HA 0.106 4.420 4.320 -0.009 0.000 0.210 112 A C 0.289 177.818 177.584 -0.092 0.000 1.179 112 A CA 0.201 52.133 52.037 -0.174 0.000 0.827 112 A CB 0.094 19.018 19.000 -0.127 0.000 0.856 112 A HN 0.237 nan 8.150 nan 0.000 0.488 113 T N 0.880 115.389 114.554 -0.076 0.000 2.770 113 T HA 0.515 4.859 4.350 -0.009 0.000 0.283 113 T C -0.192 174.507 174.700 -0.002 0.000 0.988 113 T CA -0.380 61.707 62.100 -0.021 0.000 0.957 113 T CB 1.322 70.182 68.868 -0.014 0.000 0.930 113 T HN 0.357 nan 8.240 nan 0.000 0.443 114 R N 1.293 121.827 120.500 0.057 0.000 2.720 114 R HA 0.837 5.171 4.340 -0.009 0.000 0.272 114 R C -1.033 175.309 176.300 0.070 0.000 0.991 114 R CA -0.853 55.303 56.100 0.093 0.000 1.010 114 R CB 1.948 32.369 30.300 0.203 0.000 1.141 114 R HN 0.414 nan 8.270 nan 0.000 0.494 115 V N 0.848 120.679 119.914 -0.139 0.000 2.925 115 V HA 0.913 5.028 4.120 -0.009 0.000 0.311 115 V C -0.727 174.755 176.094 -1.020 0.000 1.104 115 V CA -0.079 61.904 62.300 -0.529 0.000 0.954 115 V CB 1.916 33.548 31.823 -0.319 0.000 1.022 115 V HN 0.928 nan 8.190 nan 0.000 0.427 116 G N 4.407 112.051 108.800 -1.926 0.000 2.634 116 G HA2 0.667 4.621 3.960 -0.009 0.000 0.309 116 G HA3 0.667 4.621 3.960 -0.009 0.000 0.309 116 G C -2.197 171.934 174.900 -1.282 0.000 1.299 116 G CA -0.467 43.709 45.100 -1.540 0.000 0.798 116 G HN 0.765 nan 8.290 nan 0.000 0.490 117 I N 0.044 120.333 120.570 -0.468 0.000 3.042 117 I HA 0.675 4.840 4.170 -0.009 0.000 0.310 117 I C -1.101 175.216 176.117 0.332 0.000 1.117 117 I CA -0.988 60.273 61.300 -0.066 0.000 1.003 117 I CB 2.569 40.555 38.000 -0.024 0.000 1.228 117 I HN 0.394 nan 8.210 nan 0.000 0.443 118 N N 3.984 122.897 118.700 0.355 0.000 2.431 118 N HA 0.514 5.248 4.740 -0.009 0.000 0.275 118 N C -1.612 173.976 175.510 0.130 0.000 1.091 118 N CA -0.318 52.897 53.050 0.275 0.000 0.922 118 N CB 2.351 41.105 38.487 0.444 0.000 1.666 118 N HN 0.328 nan 8.380 nan 0.000 0.484 119 I N 2.515 123.050 120.570 -0.058 0.000 2.362 119 I HA 0.426 4.590 4.170 -0.009 0.000 0.289 119 I C -0.717 175.297 176.117 -0.171 0.000 0.994 119 I CA -0.533 60.765 61.300 -0.003 0.000 1.158 119 I CB 0.653 38.690 38.000 0.062 0.000 1.315 119 I HN 0.265 nan 8.210 nan 0.000 0.451 120 F N 3.532 123.585 119.950 0.171 0.000 2.480 120 F HA 0.591 5.112 4.527 -0.011 0.000 0.329 120 F C 0.547 176.535 175.800 0.314 0.000 1.091 120 F CA -0.556 57.556 58.000 0.186 0.000 0.972 120 F CB 2.223 41.229 39.000 0.010 0.000 1.150 120 F HN 0.347 nan 8.300 nan 0.000 0.467 121 T N -0.460 114.450 114.554 0.593 0.000 2.900 121 T HA 0.577 4.921 4.350 -0.009 0.000 0.295 121 T C -0.574 174.395 174.700 0.448 0.000 1.044 121 T CA -1.153 61.248 62.100 0.500 0.000 0.995 121 T CB 1.802 70.818 68.868 0.247 0.000 1.072 121 T HN 0.450 nan 8.240 nan 0.000 0.473 122 R N 0.806 121.379 120.500 0.120 0.000 2.570 122 R HA 0.370 4.705 4.340 -0.009 0.000 0.277 122 R C 0.641 176.839 176.300 -0.171 0.000 1.039 122 R CA -0.449 55.430 56.100 -0.368 0.000 1.065 122 R CB 0.127 30.183 30.300 -0.407 0.000 0.964 122 R HN 0.780 nan 8.270 nan 0.000 0.428 123 L N 3.653 124.733 121.223 -0.238 0.000 2.526 123 L HA 0.276 4.610 4.340 -0.009 0.000 0.210 123 L C 0.336 177.113 176.870 -0.155 0.000 1.048 123 L CA 0.129 54.891 54.840 -0.130 0.000 0.852 123 L CB 0.045 42.060 42.059 -0.073 0.000 1.128 123 L HN 0.640 nan 8.230 nan 0.000 0.482 124 R N 1.368 121.731 120.500 -0.229 0.000 4.330 124 R HA 0.117 4.452 4.340 -0.009 0.000 0.161 124 R C 0.041 176.243 176.300 -0.164 0.000 1.942 124 R CA 0.258 56.240 56.100 -0.196 0.000 1.438 124 R CB -1.979 28.173 30.300 -0.247 0.000 1.348 124 R HN 0.140 nan 8.270 nan 0.000 0.793 125 T N 0.000 114.482 114.554 -0.120 0.000 3.816 125 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 125 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 125 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658