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 2o26_1_E DATA FIRST_RESID 3 DATA SEQUENCE IcGNPVTDNV KDITKLVANL PNDYMITLNY VAGMDVLPSH cWLRDMVIQL DATA SEQUENCE SLSLTTLLDK FSNISEGLSN YSIIDKLGKI VDDLVLcMEE NAPKNIKESP DATA SEQUENCE KRPETRSFTP EEFFSIFNRS IDAFKDFMVA SDTSDcVLS 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.140 176.117 0.038 0.000 1.063 3 I CA 0.000 61.318 61.300 0.030 0.000 1.566 3 I CB 0.000 38.016 38.000 0.027 0.000 1.214 4 c N 1.922 120.553 118.600 0.051 0.000 2.322 4 c HA 0.814 5.384 4.570 -0.001 0.000 0.324 4 c C 1.417 175.549 174.090 0.070 0.000 1.249 4 c CA 0.152 56.522 56.329 0.068 0.000 1.453 4 c CB 0.021 42.596 42.510 0.109 0.000 2.145 4 c HN 0.558 nan 8.230 nan 0.000 0.466 5 G N 3.705 112.539 108.800 0.058 0.000 3.152 5 G HA2 0.226 4.185 3.960 -0.001 0.000 0.157 5 G HA3 0.226 4.185 3.960 -0.001 0.000 0.157 5 G C -0.056 174.887 174.900 0.072 0.000 1.786 5 G CA -0.258 44.874 45.100 0.054 0.000 1.055 5 G HN 0.847 nan 8.290 nan 0.000 0.528 6 N N 1.417 120.152 118.700 0.059 0.000 2.800 6 N HA 0.240 4.980 4.740 -0.001 0.000 0.240 6 N C -1.950 173.590 175.510 0.049 0.000 1.096 6 N CA -1.023 52.069 53.050 0.069 0.000 0.877 6 N CB 2.353 40.873 38.487 0.055 0.000 1.138 6 N HN 0.119 nan 8.380 nan 0.000 0.509 7 P HA -0.127 nan 4.420 nan 0.000 0.215 7 P C 0.848 178.137 177.300 -0.019 0.000 1.157 7 P CA 0.674 63.757 63.100 -0.028 0.000 0.868 7 P CB 0.348 31.963 31.700 -0.143 0.000 0.788 8 V N 0.782 120.699 119.914 0.004 0.000 2.572 8 V HA 0.304 4.423 4.120 -0.001 0.000 0.291 8 V C 0.138 176.260 176.094 0.047 0.000 1.039 8 V CA 0.400 62.718 62.300 0.029 0.000 1.055 8 V CB 0.304 32.162 31.823 0.058 0.000 0.969 8 V HN 0.336 nan 8.190 nan 0.000 0.482 9 T N 1.869 116.453 114.554 0.050 0.000 2.883 9 T HA 0.449 4.798 4.350 -0.001 0.000 0.284 9 T C 0.324 175.051 174.700 0.045 0.000 1.041 9 T CA -0.328 61.797 62.100 0.043 0.000 1.007 9 T CB 1.475 70.362 68.868 0.033 0.000 1.220 9 T HN 0.504 nan 8.240 nan 0.000 0.552 10 D N -0.105 120.314 120.400 0.032 0.000 2.378 10 D HA 0.072 4.712 4.640 -0.001 0.000 0.227 10 D C 1.426 177.736 176.300 0.017 0.000 1.012 10 D CA 0.493 54.508 54.000 0.026 0.000 0.905 10 D CB -0.509 40.301 40.800 0.017 0.000 0.895 10 D HN 0.587 nan 8.370 nan 0.000 0.532 11 N N -0.502 118.209 118.700 0.018 0.000 2.453 11 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 11 N C 1.757 177.261 175.510 -0.010 0.000 1.041 11 N CA 0.537 53.585 53.050 -0.003 0.000 0.900 11 N CB 0.234 38.720 38.487 -0.002 0.000 0.961 11 N HN 0.148 nan 8.380 nan 0.000 0.443 12 V N -1.412 118.525 119.914 0.038 0.000 3.141 12 V HA -0.044 4.076 4.120 -0.001 0.000 0.265 12 V C 1.438 177.538 176.094 0.010 0.000 1.126 12 V CA 1.191 63.527 62.300 0.061 0.000 1.141 12 V CB -0.407 31.517 31.823 0.168 0.000 0.743 12 V HN 0.166 nan 8.190 nan 0.000 0.492 13 K N 0.335 120.734 120.400 -0.001 0.000 2.432 13 K HA 0.003 4.322 4.320 -0.001 0.000 0.196 13 K C 1.129 177.700 176.600 -0.048 0.000 1.038 13 K CA 0.980 57.259 56.287 -0.013 0.000 0.986 13 K CB -0.080 32.418 32.500 -0.004 0.000 0.782 13 K HN 0.475 nan 8.250 nan 0.000 0.485 14 D N 0.834 121.187 120.400 -0.079 0.000 2.340 14 D HA 0.061 4.700 4.640 -0.001 0.000 0.220 14 D C 1.511 177.698 176.300 -0.188 0.000 1.039 14 D CA 0.301 54.231 54.000 -0.117 0.000 0.866 14 D CB 0.227 40.956 40.800 -0.118 0.000 0.913 14 D HN 0.194 nan 8.370 nan 0.000 0.523 15 I N 0.793 121.237 120.570 -0.209 0.000 2.179 15 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 15 I C 2.250 178.225 176.117 -0.236 0.000 1.088 15 I CA 1.035 62.138 61.300 -0.329 0.000 1.357 15 I CB -0.400 37.440 38.000 -0.266 0.000 1.051 15 I HN -0.037 nan 8.210 nan 0.000 0.409 16 T N 0.590 115.070 114.554 -0.123 0.000 2.665 16 T HA -0.285 4.065 4.350 -0.001 0.000 0.268 16 T C 1.914 176.562 174.700 -0.087 0.000 1.035 16 T CA 1.774 63.829 62.100 -0.075 0.000 1.151 16 T CB -0.259 68.585 68.868 -0.039 0.000 0.862 16 T HN 0.323 nan 8.240 nan 0.000 0.438 17 K N 0.672 121.012 120.400 -0.100 0.000 2.026 17 K HA -0.007 4.312 4.320 -0.001 0.000 0.208 17 K C 2.346 178.872 176.600 -0.123 0.000 1.048 17 K CA 0.876 57.107 56.287 -0.093 0.000 0.929 17 K CB -0.365 32.081 32.500 -0.090 0.000 0.713 17 K HN 0.221 nan 8.250 nan 0.000 0.439 18 L N 1.283 122.390 121.223 -0.194 0.000 1.990 18 L HA -0.196 4.143 4.340 -0.001 0.000 0.213 18 L C 2.211 178.970 176.870 -0.186 0.000 1.072 18 L CA 1.706 56.396 54.840 -0.250 0.000 0.755 18 L CB -0.542 41.260 42.059 -0.429 0.000 0.889 18 L HN 0.138 nan 8.230 nan 0.000 0.432 19 V N 0.613 120.421 119.914 -0.176 0.000 2.287 19 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 19 V C 2.880 178.970 176.094 -0.006 0.000 1.053 19 V CA 1.785 64.059 62.300 -0.043 0.000 1.027 19 V CB -1.079 30.747 31.823 0.005 0.000 0.646 19 V HN 0.623 nan 8.190 nan 0.000 0.447 20 A N -0.337 122.468 122.820 -0.026 0.000 2.125 20 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 20 A C 1.855 179.431 177.584 -0.013 0.000 1.156 20 A CA 1.935 53.966 52.037 -0.011 0.000 0.671 20 A CB -0.615 18.374 19.000 -0.018 0.000 0.794 20 A HN 0.581 nan 8.150 nan 0.000 0.459 21 N N -1.008 117.673 118.700 -0.032 0.000 2.235 21 N HA 0.293 5.032 4.740 -0.001 0.000 0.209 21 N C -0.513 174.990 175.510 -0.011 0.000 1.122 21 N CA 0.108 53.140 53.050 -0.030 0.000 0.845 21 N CB 0.018 38.469 38.487 -0.060 0.000 1.004 21 N HN 0.376 nan 8.380 nan 0.000 0.499 22 L N 0.658 121.890 121.223 0.014 0.000 2.362 22 L HA 0.566 4.905 4.340 -0.001 0.000 0.271 22 L C -2.249 174.664 176.870 0.072 0.000 1.002 22 L CA -2.206 52.665 54.840 0.052 0.000 0.818 22 L CB 2.065 44.187 42.059 0.105 0.000 1.298 22 L HN -0.088 nan 8.230 nan 0.000 0.420 23 P HA 0.029 nan 4.420 nan 0.000 0.264 23 P C -0.246 177.137 177.300 0.138 0.000 1.193 23 P CA -0.130 63.021 63.100 0.085 0.000 0.763 23 P CB 0.315 32.060 31.700 0.075 0.000 0.810 24 N N 1.432 120.194 118.700 0.104 0.000 2.550 24 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 24 N C 0.431 176.005 175.510 0.106 0.000 1.110 24 N CA 0.699 53.813 53.050 0.106 0.000 0.912 24 N CB -0.554 37.978 38.487 0.075 0.000 0.968 24 N HN 0.356 nan 8.380 nan 0.000 0.448 25 D N -2.007 118.461 120.400 0.113 0.000 2.440 25 D HA -0.039 4.601 4.640 -0.001 0.000 0.216 25 D C -0.676 175.700 176.300 0.126 0.000 1.150 25 D CA -0.709 53.346 54.000 0.091 0.000 0.832 25 D CB -0.811 40.028 40.800 0.065 0.000 0.992 25 D HN 0.288 nan 8.370 nan 0.000 0.502 26 Y N 1.883 122.200 120.300 0.029 0.000 2.336 26 Y HA 0.390 4.940 4.550 -0.001 0.000 0.335 26 Y C -0.247 175.663 175.900 0.018 0.000 1.046 26 Y CA -0.954 57.157 58.100 0.020 0.000 1.198 26 Y CB 0.779 39.260 38.460 0.035 0.000 1.182 26 Y HN -0.184 nan 8.280 nan 0.000 0.502 27 M N 8.242 127.544 119.600 -0.496 0.000 2.144 27 M HA 0.342 4.821 4.480 -0.001 0.000 0.356 27 M C -0.848 175.093 176.300 -0.597 0.000 1.217 27 M CA -0.378 54.679 55.300 -0.405 0.000 1.087 27 M CB 0.580 33.023 32.600 -0.260 0.000 1.609 27 M HN 0.538 nan 8.290 nan 0.000 0.467 28 I N 2.539 122.907 120.570 -0.338 0.000 2.336 28 I HA 0.243 4.412 4.170 -0.001 0.000 0.292 28 I C 0.369 176.434 176.117 -0.087 0.000 0.991 28 I CA -0.476 60.627 61.300 -0.328 0.000 1.227 28 I CB 1.581 39.264 38.000 -0.527 0.000 1.366 28 I HN 0.557 nan 8.210 nan 0.000 0.466 29 T N 7.384 121.887 114.554 -0.086 0.000 2.851 29 T HA 0.458 4.808 4.350 -0.001 0.000 0.298 29 T C -0.484 174.316 174.700 0.168 0.000 0.977 29 T CA -0.034 62.083 62.100 0.028 0.000 1.126 29 T CB 0.707 69.566 68.868 -0.014 0.000 0.916 29 T HN 0.286 nan 8.240 nan 0.000 0.529 30 L N 4.224 125.621 121.223 0.290 0.000 2.562 30 L HA 0.410 4.750 4.340 -0.001 0.000 0.266 30 L C -1.156 175.904 176.870 0.317 0.000 0.949 30 L CA -0.640 54.414 54.840 0.356 0.000 0.879 30 L CB 1.733 44.084 42.059 0.487 0.000 1.278 30 L HN 0.393 nan 8.230 nan 0.000 0.404 31 N N 4.050 122.875 118.700 0.208 0.000 2.406 31 N HA 0.072 4.811 4.740 -0.001 0.000 0.265 31 N C -1.127 174.516 175.510 0.221 0.000 1.203 31 N CA 0.057 53.212 53.050 0.176 0.000 0.945 31 N CB 0.278 38.828 38.487 0.104 0.000 1.165 31 N HN 0.512 nan 8.380 nan 0.000 0.485 32 Y N 2.147 122.516 120.300 0.115 0.000 2.304 32 Y HA 0.158 4.707 4.550 -0.001 0.000 0.328 32 Y C 0.066 175.980 175.900 0.024 0.000 1.123 32 Y CA -0.659 57.492 58.100 0.086 0.000 1.218 32 Y CB 0.828 39.412 38.460 0.206 0.000 1.207 32 Y HN 0.186 nan 8.280 nan 0.000 0.495 33 V N 7.071 126.711 119.914 -0.457 0.000 2.405 33 V HA 0.339 4.459 4.120 -0.001 0.000 0.264 33 V C 0.405 176.166 176.094 -0.556 0.000 1.048 33 V CA -0.713 61.365 62.300 -0.370 0.000 0.966 33 V CB -0.115 31.553 31.823 -0.260 0.000 1.015 33 V HN 0.976 nan 8.190 nan 0.000 0.477 34 A N 4.440 127.114 122.820 -0.244 0.000 2.566 34 A HA 0.472 4.791 4.320 -0.001 0.000 0.245 34 A C 1.298 178.780 177.584 -0.171 0.000 1.056 34 A CA 0.667 52.617 52.037 -0.145 0.000 0.757 34 A CB -0.516 18.467 19.000 -0.029 0.000 0.979 34 A HN 2.252 nan 8.150 nan 0.000 0.508 35 G N 2.004 110.717 108.800 -0.146 0.000 2.470 35 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.286 35 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.286 35 G C 0.198 174.968 174.900 -0.218 0.000 1.115 35 G CA 0.427 45.462 45.100 -0.107 0.000 1.122 35 G HN 1.225 nan 8.290 nan 0.000 0.522 36 M N -0.733 118.622 119.600 -0.408 0.000 2.653 36 M HA 0.125 4.604 4.480 -0.001 0.000 0.259 36 M C 1.663 177.660 176.300 -0.504 0.000 1.244 36 M CA 1.054 55.849 55.300 -0.843 0.000 1.163 36 M CB 0.136 32.038 32.600 -1.164 0.000 1.309 36 M HN 0.234 nan 8.290 nan 0.000 0.509 37 D N 0.487 120.768 120.400 -0.199 0.000 2.183 37 D HA -0.108 4.532 4.640 -0.001 0.000 0.203 37 D C 1.914 178.228 176.300 0.024 0.000 0.969 37 D CA 1.706 55.669 54.000 -0.061 0.000 0.842 37 D CB -0.059 40.738 40.800 -0.005 0.000 0.957 37 D HN 0.453 nan 8.370 nan 0.000 0.484 38 V N -1.077 118.856 119.914 0.030 0.000 2.374 38 V HA 0.064 4.183 4.120 -0.001 0.000 0.241 38 V C 1.197 177.361 176.094 0.116 0.000 1.034 38 V CA 0.065 62.405 62.300 0.066 0.000 1.037 38 V CB -0.734 31.116 31.823 0.045 0.000 0.682 38 V HN -0.121 nan 8.190 nan 0.000 0.463 39 L N 2.436 123.747 121.223 0.146 0.000 2.483 39 L HA 0.331 4.670 4.340 -0.001 0.000 0.275 39 L C -1.838 175.206 176.870 0.291 0.000 1.220 39 L CA -1.131 53.824 54.840 0.191 0.000 0.833 39 L CB -0.370 41.806 42.059 0.194 0.000 1.102 39 L HN 0.236 nan 8.230 nan 0.000 0.490 40 P HA 0.071 nan 4.420 nan 0.000 0.272 40 P C 0.402 177.624 177.300 -0.129 0.000 1.230 40 P CA -0.205 62.964 63.100 0.115 0.000 0.788 40 P CB 0.705 32.507 31.700 0.171 0.000 0.949 41 S N 1.946 117.536 115.700 -0.183 0.000 2.401 41 S HA -0.322 4.147 4.470 -0.001 0.000 0.236 41 S C 1.914 176.013 174.600 -0.834 0.000 1.058 41 S CA 2.038 59.815 58.200 -0.705 0.000 1.151 41 S CB -2.178 60.874 63.200 -0.246 0.000 1.049 41 S HN 0.739 nan 8.310 nan 0.000 0.432 42 H N 0.984 119.884 119.070 -0.284 0.000 2.492 42 H HA -0.072 4.484 4.556 -0.001 0.000 0.296 42 H C 2.101 177.294 175.328 -0.225 0.000 1.095 42 H CA 1.508 57.491 56.048 -0.108 0.000 1.281 42 H CB -1.581 28.272 29.762 0.153 0.000 1.374 42 H HN 0.555 nan 8.280 nan 0.000 0.545 43 c N 0.684 118.738 118.600 -0.911 0.000 2.450 43 c HA -0.047 4.522 4.570 -0.001 0.000 0.279 43 c C 2.426 176.368 174.090 -0.246 0.000 1.335 43 c CA 0.698 56.687 56.329 -0.566 0.000 1.749 43 c CB -1.047 41.230 42.510 -0.388 0.000 1.963 43 c HN 0.939 nan 8.230 nan 0.000 0.501 44 W N -1.887 119.306 121.300 -0.177 0.000 2.661 44 W HA 0.348 5.008 4.660 -0.001 0.000 0.288 44 W C 1.529 177.962 176.519 -0.144 0.000 1.014 44 W CA -0.204 57.048 57.345 -0.156 0.000 1.396 44 W CB -1.161 28.192 29.460 -0.178 0.000 0.963 44 W HN 0.081 nan 8.180 nan 0.000 0.584 45 L N 2.887 123.781 121.223 -0.548 0.000 1.976 45 L HA -0.235 4.104 4.340 -0.001 0.000 0.223 45 L C 3.013 179.793 176.870 -0.150 0.000 1.081 45 L CA 2.943 57.543 54.840 -0.400 0.000 0.784 45 L CB -1.121 40.529 42.059 -0.681 0.000 0.896 45 L HN 0.018 nan 8.230 nan 0.000 0.438 46 R N -0.724 119.657 120.500 -0.198 0.000 2.096 46 R HA -0.204 4.135 4.340 -0.001 0.000 0.240 46 R C 2.030 178.302 176.300 -0.046 0.000 1.139 46 R CA 2.119 58.147 56.100 -0.120 0.000 0.952 46 R CB -0.428 29.810 30.300 -0.103 0.000 0.854 46 R HN 0.552 nan 8.270 nan 0.000 0.436 47 D N -0.164 120.230 120.400 -0.010 0.000 2.117 47 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 47 D C 1.943 178.261 176.300 0.030 0.000 0.987 47 D CA 1.158 55.168 54.000 0.016 0.000 0.829 47 D CB -0.080 40.737 40.800 0.029 0.000 0.961 47 D HN 0.252 nan 8.370 nan 0.000 0.460 48 M N 0.646 120.293 119.600 0.078 0.000 2.175 48 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 48 M C 2.421 178.723 176.300 0.003 0.000 1.063 48 M CA 0.585 55.917 55.300 0.054 0.000 1.119 48 M CB -0.821 31.866 32.600 0.145 0.000 1.377 48 M HN -0.119 nan 8.290 nan 0.000 0.415 49 V N 0.322 120.227 119.914 -0.015 0.000 2.407 49 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 49 V C 2.363 178.435 176.094 -0.035 0.000 1.055 49 V CA 1.448 63.708 62.300 -0.067 0.000 1.049 49 V CB -0.537 31.217 31.823 -0.115 0.000 0.662 49 V HN 0.354 nan 8.190 nan 0.000 0.455 50 I N -0.549 120.010 120.570 -0.018 0.000 2.179 50 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 50 I C 2.699 178.830 176.117 0.024 0.000 1.088 50 I CA 1.265 62.565 61.300 0.001 0.000 1.357 50 I CB -0.376 37.625 38.000 0.003 0.000 1.051 50 I HN 0.291 nan 8.210 nan 0.000 0.409 51 Q N 0.341 120.159 119.800 0.029 0.000 2.124 51 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 51 Q C 2.371 178.420 176.000 0.083 0.000 0.977 51 Q CA 1.463 57.299 55.803 0.056 0.000 0.850 51 Q CB -0.372 28.399 28.738 0.055 0.000 0.901 51 Q HN 0.542 nan 8.270 nan 0.000 0.429 52 L N 0.040 121.293 121.223 0.051 0.000 2.093 52 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 52 L C 2.588 179.554 176.870 0.159 0.000 1.085 52 L CA 1.039 55.937 54.840 0.097 0.000 0.755 52 L CB -0.464 41.602 42.059 0.013 0.000 0.904 52 L HN 0.172 nan 8.230 nan 0.000 0.435 53 S N 0.198 115.955 115.700 0.094 0.000 2.356 53 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 53 S C 2.000 176.655 174.600 0.093 0.000 1.032 53 S CA 1.251 59.503 58.200 0.086 0.000 1.005 53 S CB -0.180 63.045 63.200 0.042 0.000 0.867 53 S HN 0.289 nan 8.310 nan 0.000 0.449 54 L N 0.767 122.041 121.223 0.085 0.000 2.017 54 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 54 L C 2.832 179.761 176.870 0.099 0.000 1.073 54 L CA 1.469 56.356 54.840 0.080 0.000 0.745 54 L CB -0.779 41.322 42.059 0.069 0.000 0.894 54 L HN 0.293 nan 8.230 nan 0.000 0.432 55 S N 0.070 115.857 115.700 0.144 0.000 2.368 55 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 55 S C 1.975 176.646 174.600 0.119 0.000 1.030 55 S CA 1.239 59.532 58.200 0.155 0.000 0.999 55 S CB -0.304 63.088 63.200 0.320 0.000 0.844 55 S HN 0.280 nan 8.310 nan 0.000 0.459 56 L N 0.867 122.203 121.223 0.189 0.000 2.141 56 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 56 L C 2.577 179.499 176.870 0.087 0.000 1.094 56 L CA 0.986 55.917 54.840 0.152 0.000 0.763 56 L CB -0.878 41.308 42.059 0.212 0.000 0.908 56 L HN 0.316 nan 8.230 nan 0.000 0.437 57 T N -1.204 113.398 114.554 0.081 0.000 2.737 57 T HA -0.164 4.185 4.350 -0.001 0.000 0.265 57 T C 1.892 176.627 174.700 0.059 0.000 1.038 57 T CA 1.937 64.072 62.100 0.058 0.000 1.144 57 T CB -0.182 68.719 68.868 0.055 0.000 0.866 57 T HN 0.320 nan 8.240 nan 0.000 0.434 58 T N 2.485 117.074 114.554 0.058 0.000 2.821 58 T HA 0.083 4.432 4.350 -0.001 0.000 0.267 58 T C 1.925 176.666 174.700 0.068 0.000 1.046 58 T CA 0.552 62.683 62.100 0.052 0.000 1.139 58 T CB -0.391 68.499 68.868 0.037 0.000 0.871 58 T HN 0.174 nan 8.240 nan 0.000 0.454 59 L N 0.576 121.841 121.223 0.071 0.000 2.012 59 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 59 L C 2.415 179.432 176.870 0.245 0.000 1.073 59 L CA 1.399 56.322 54.840 0.139 0.000 0.748 59 L CB -0.415 41.697 42.059 0.087 0.000 0.891 59 L HN 0.257 nan 8.230 nan 0.000 0.431 60 L N 0.347 121.660 121.223 0.150 0.000 2.127 60 L HA -0.272 4.067 4.340 -0.001 0.000 0.211 60 L C 1.930 178.933 176.870 0.222 0.000 1.089 60 L CA 2.085 57.001 54.840 0.127 0.000 0.757 60 L CB -0.664 41.348 42.059 -0.078 0.000 0.899 60 L HN 0.314 nan 8.230 nan 0.000 0.434 61 D N -1.033 119.456 120.400 0.148 0.000 2.263 61 D HA -0.190 4.450 4.640 -0.001 0.000 0.208 61 D C 1.716 178.059 176.300 0.072 0.000 0.971 61 D CA 0.793 54.864 54.000 0.119 0.000 0.867 61 D CB 0.119 40.961 40.800 0.071 0.000 0.929 61 D HN 0.089 nan 8.370 nan 0.000 0.492 62 K N -0.892 119.516 120.400 0.013 0.000 2.487 62 K HA 0.189 4.508 4.320 -0.001 0.000 0.192 62 K C -0.511 175.733 176.600 -0.593 0.000 1.027 62 K CA 0.136 56.251 56.287 -0.287 0.000 1.054 62 K CB -0.002 32.243 32.500 -0.424 0.000 0.824 62 K HN 0.166 nan 8.250 nan 0.000 0.510 63 F N -1.475 118.539 119.950 0.106 0.000 2.631 63 F HA 0.488 5.014 4.527 -0.002 0.000 0.328 63 F C 0.343 176.253 175.800 0.183 0.000 1.067 63 F CA -1.101 56.985 58.000 0.144 0.000 0.969 63 F CB 1.792 40.907 39.000 0.193 0.000 1.332 63 F HN -0.459 nan 8.300 nan 0.000 0.490 64 S N -0.120 115.740 115.700 0.267 0.000 2.536 64 S HA 0.299 4.768 4.470 -0.001 0.000 0.298 64 S C -0.974 173.503 174.600 -0.205 0.000 1.083 64 S CA -0.965 57.227 58.200 -0.013 0.000 0.995 64 S CB 1.570 64.757 63.200 -0.023 0.000 1.058 64 S HN 0.604 nan 8.310 nan 0.000 0.488 65 N N 1.871 120.247 118.700 -0.539 0.000 2.401 65 N HA 0.154 4.893 4.740 -0.001 0.000 0.255 65 N C 0.618 176.003 175.510 -0.209 0.000 1.110 65 N CA -0.280 52.458 53.050 -0.520 0.000 0.949 65 N CB 0.280 38.364 38.487 -0.673 0.000 1.110 65 N HN 0.467 nan 8.380 nan 0.000 0.490 66 I N 2.311 122.817 120.570 -0.107 0.000 2.641 66 I HA 0.167 4.337 4.170 -0.001 0.000 0.232 66 I C 0.442 176.530 176.117 -0.048 0.000 1.060 66 I CA 1.349 62.615 61.300 -0.057 0.000 1.417 66 I CB -0.249 37.738 38.000 -0.022 0.000 1.227 66 I HN 0.379 nan 8.210 nan 0.000 0.434 67 S N -0.952 114.729 115.700 -0.031 0.000 3.359 67 S HA 0.241 4.710 4.470 -0.001 0.000 0.323 67 S C 0.858 175.449 174.600 -0.014 0.000 1.143 67 S CA -0.182 58.004 58.200 -0.023 0.000 0.989 67 S CB 0.943 64.133 63.200 -0.017 0.000 1.375 67 S HN 0.376 nan 8.310 nan 0.000 0.728 68 E N 0.752 120.946 120.200 -0.010 0.000 2.047 68 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 68 E C 0.959 177.556 176.600 -0.005 0.000 0.987 68 E CA 0.681 57.077 56.400 -0.005 0.000 0.799 68 E CB -0.764 28.933 29.700 -0.006 0.000 0.752 68 E HN 0.674 nan 8.360 nan 0.000 0.449 69 G N 1.491 110.286 108.800 -0.008 0.000 2.257 69 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.235 69 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.235 69 G C -0.089 174.803 174.900 -0.013 0.000 1.225 69 G CA -0.240 44.853 45.100 -0.011 0.000 0.878 69 G HN 0.295 nan 8.290 nan 0.000 0.505 70 L N 2.591 123.802 121.223 -0.020 0.000 2.827 70 L HA 0.018 4.358 4.340 -0.001 0.000 0.280 70 L C 1.317 178.163 176.870 -0.041 0.000 1.122 70 L CA -0.142 54.679 54.840 -0.032 0.000 1.044 70 L CB -0.700 41.333 42.059 -0.043 0.000 1.402 70 L HN 0.678 nan 8.230 nan 0.000 0.467 71 S N 1.384 117.067 115.700 -0.028 0.000 2.693 71 S HA 0.292 4.762 4.470 -0.001 0.000 0.276 71 S C 0.984 175.525 174.600 -0.099 0.000 1.192 71 S CA -1.005 57.175 58.200 -0.034 0.000 0.994 71 S CB 1.334 64.545 63.200 0.018 0.000 1.012 71 S HN 0.488 nan 8.310 nan 0.000 0.550 72 N N 0.199 118.791 118.700 -0.181 0.000 2.223 72 N HA -0.099 4.640 4.740 -0.001 0.000 0.185 72 N C 1.278 176.522 175.510 -0.444 0.000 1.016 72 N CA 1.326 54.129 53.050 -0.411 0.000 0.863 72 N CB -0.874 37.197 38.487 -0.693 0.000 0.983 72 N HN 0.779 nan 8.380 nan 0.000 0.429 73 Y N 1.440 121.527 120.300 -0.355 0.000 2.097 73 Y HA -0.242 4.307 4.550 -0.001 0.000 0.282 73 Y C 2.782 178.602 175.900 -0.134 0.000 1.152 73 Y CA 1.997 59.983 58.100 -0.190 0.000 1.136 73 Y CB -0.569 37.880 38.460 -0.019 0.000 0.975 73 Y HN 0.035 nan 8.280 nan 0.000 0.498 74 S N 0.347 116.115 115.700 0.113 0.000 2.365 74 S HA -0.229 4.241 4.470 -0.001 0.000 0.221 74 S C 1.961 176.503 174.600 -0.098 0.000 1.037 74 S CA 2.077 60.305 58.200 0.046 0.000 1.060 74 S CB -0.727 62.495 63.200 0.037 0.000 0.974 74 S HN 0.475 nan 8.310 nan 0.000 0.427 75 I N 1.831 122.313 120.570 -0.145 0.000 2.091 75 I HA -0.201 3.968 4.170 -0.001 0.000 0.239 75 I C 2.460 178.450 176.117 -0.212 0.000 1.061 75 I CA 1.630 62.820 61.300 -0.184 0.000 1.317 75 I CB -1.561 36.295 38.000 -0.240 0.000 1.031 75 I HN 0.392 nan 8.210 nan 0.000 0.401 76 I N 0.878 121.286 120.570 -0.270 0.000 2.194 76 I HA -0.341 3.828 4.170 -0.001 0.000 0.246 76 I C 2.442 178.442 176.117 -0.195 0.000 1.093 76 I CA 1.736 62.904 61.300 -0.221 0.000 1.355 76 I CB -0.519 37.322 38.000 -0.265 0.000 1.046 76 I HN 0.298 nan 8.210 nan 0.000 0.413 77 D N 1.446 121.668 120.400 -0.295 0.000 2.087 77 D HA -0.220 4.419 4.640 -0.001 0.000 0.192 77 D C 2.113 178.351 176.300 -0.102 0.000 0.993 77 D CA 1.769 55.620 54.000 -0.248 0.000 0.828 77 D CB -0.020 40.609 40.800 -0.285 0.000 0.968 77 D HN 0.202 nan 8.370 nan 0.000 0.448 78 K N -0.349 120.002 120.400 -0.081 0.000 2.097 78 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 78 K C 2.325 178.926 176.600 0.002 0.000 1.049 78 K CA 0.622 56.891 56.287 -0.031 0.000 0.933 78 K CB -0.088 32.394 32.500 -0.031 0.000 0.717 78 K HN 0.232 nan 8.250 nan 0.000 0.442 79 L N -0.136 121.076 121.223 -0.019 0.000 2.201 79 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 79 L C 2.400 179.365 176.870 0.159 0.000 1.105 79 L CA 1.061 55.930 54.840 0.049 0.000 0.775 79 L CB -0.587 41.389 42.059 -0.139 0.000 0.913 79 L HN 0.356 nan 8.230 nan 0.000 0.440 80 G N -0.427 108.421 108.800 0.081 0.000 2.403 80 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 80 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 80 G C 1.696 176.640 174.900 0.073 0.000 1.154 80 G CA 0.107 45.265 45.100 0.096 0.000 0.784 80 G HN 0.098 nan 8.290 nan 0.000 0.538 81 K N 0.482 120.909 120.400 0.044 0.000 2.009 81 K HA -0.040 4.279 4.320 -0.001 0.000 0.210 81 K C 2.442 179.060 176.600 0.029 0.000 1.049 81 K CA 0.897 57.201 56.287 0.029 0.000 0.929 81 K CB -0.564 31.948 32.500 0.020 0.000 0.714 81 K HN 0.379 nan 8.250 nan 0.000 0.440 82 I N 0.446 121.049 120.570 0.056 0.000 2.118 82 I HA -0.282 3.887 4.170 -0.001 0.000 0.241 82 I C 2.472 178.571 176.117 -0.029 0.000 1.070 82 I CA 1.161 62.481 61.300 0.032 0.000 1.327 82 I CB -0.454 37.615 38.000 0.116 0.000 1.034 82 I HN -0.072 nan 8.210 nan 0.000 0.405 83 V N 0.854 120.789 119.914 0.035 0.000 2.626 83 V HA -0.259 3.860 4.120 -0.001 0.000 0.252 83 V C 1.915 177.978 176.094 -0.052 0.000 1.067 83 V CA 2.013 64.288 62.300 -0.041 0.000 1.081 83 V CB -0.533 31.332 31.823 0.070 0.000 0.686 83 V HN 0.380 nan 8.190 nan 0.000 0.468 84 D N 0.089 120.482 120.400 -0.011 0.000 2.097 84 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 84 D C 1.864 178.137 176.300 -0.045 0.000 0.984 84 D CA 1.543 55.534 54.000 -0.015 0.000 0.826 84 D CB -0.304 40.499 40.800 0.006 0.000 0.973 84 D HN 0.453 nan 8.370 nan 0.000 0.460 85 D N 0.111 120.477 120.400 -0.058 0.000 2.144 85 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 85 D C 2.231 178.454 176.300 -0.128 0.000 0.984 85 D CA 0.317 54.275 54.000 -0.071 0.000 0.834 85 D CB -0.248 40.514 40.800 -0.065 0.000 0.955 85 D HN 0.227 nan 8.370 nan 0.000 0.465 86 L N 0.097 121.190 121.223 -0.217 0.000 2.131 86 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 86 L C 2.336 179.091 176.870 -0.193 0.000 1.092 86 L CA 0.450 55.081 54.840 -0.349 0.000 0.759 86 L CB -0.285 41.469 42.059 -0.509 0.000 0.903 86 L HN -0.023 nan 8.230 nan 0.000 0.435 87 V N 0.214 120.056 119.914 -0.120 0.000 2.427 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 87 V C 2.303 178.372 176.094 -0.042 0.000 1.051 87 V CA 1.481 63.740 62.300 -0.070 0.000 1.048 87 V CB -0.232 31.566 31.823 -0.042 0.000 0.666 87 V HN 0.373 nan 8.190 nan 0.000 0.456 88 L N -1.223 119.979 121.223 -0.035 0.000 2.179 88 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 88 L C 2.416 179.290 176.870 0.007 0.000 1.096 88 L CA 0.993 55.827 54.840 -0.010 0.000 0.779 88 L CB -0.545 41.511 42.059 -0.006 0.000 0.922 88 L HN 0.405 nan 8.230 nan 0.000 0.443 89 c N 0.061 118.662 118.600 0.003 0.000 2.500 89 c HA 0.028 4.597 4.570 -0.001 0.000 0.273 89 c C 2.368 176.522 174.090 0.106 0.000 1.428 89 c CA 0.319 56.690 56.329 0.071 0.000 1.766 89 c CB -0.467 42.099 42.510 0.093 0.000 1.817 89 c HN 0.433 nan 8.230 nan 0.000 0.543 90 M N -0.397 119.226 119.600 0.037 0.000 2.337 90 M HA 0.121 4.601 4.480 -0.001 0.000 0.256 90 M C 1.703 178.010 176.300 0.011 0.000 1.075 90 M CA 0.529 55.837 55.300 0.012 0.000 1.024 90 M CB -0.420 32.146 32.600 -0.058 0.000 1.429 90 M HN 0.309 nan 8.290 nan 0.000 0.497 91 E N 1.765 121.974 120.200 0.016 0.000 2.086 91 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 91 E C 1.736 178.352 176.600 0.027 0.000 0.975 91 E CA 1.389 57.797 56.400 0.015 0.000 0.813 91 E CB 0.123 29.829 29.700 0.010 0.000 0.768 91 E HN 0.607 nan 8.360 nan 0.000 0.457 92 E N -0.464 119.759 120.200 0.038 0.000 2.268 92 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 92 E C 0.894 177.524 176.600 0.050 0.000 0.995 92 E CA 0.960 57.385 56.400 0.041 0.000 0.836 92 E CB -0.135 29.593 29.700 0.046 0.000 0.763 92 E HN 0.105 nan 8.360 nan 0.000 0.491 93 N N 0.940 119.681 118.700 0.069 0.000 2.230 93 N HA 0.158 4.897 4.740 -0.001 0.000 0.202 93 N C -0.386 175.171 175.510 0.077 0.000 1.119 93 N CA 0.409 53.514 53.050 0.091 0.000 0.851 93 N CB 0.925 39.513 38.487 0.169 0.000 0.990 93 N HN 0.177 nan 8.380 nan 0.000 0.497 94 A N 2.377 125.226 122.820 0.048 0.000 2.491 94 A HA 0.337 4.656 4.320 -0.001 0.000 0.261 94 A C -1.823 175.782 177.584 0.035 0.000 1.101 94 A CA -0.662 51.397 52.037 0.036 0.000 0.772 94 A CB -0.224 18.789 19.000 0.021 0.000 1.043 94 A HN 0.022 nan 8.150 nan 0.000 0.501 95 P HA 0.217 nan 4.420 nan 0.000 0.272 95 P C -0.589 176.723 177.300 0.022 0.000 1.240 95 P CA -0.304 62.814 63.100 0.031 0.000 0.791 95 P CB 0.455 32.178 31.700 0.038 0.000 0.978 96 K N 1.940 122.350 120.400 0.017 0.000 2.219 96 K HA 0.150 4.470 4.320 -0.001 0.000 0.280 96 K C -0.174 176.433 176.600 0.013 0.000 1.104 96 K CA -0.343 55.952 56.287 0.013 0.000 0.925 96 K CB -0.554 31.952 32.500 0.010 0.000 1.261 96 K HN 0.460 nan 8.250 nan 0.000 0.445 97 N N 2.876 121.584 118.700 0.013 0.000 2.412 97 N HA 0.096 4.836 4.740 -0.001 0.000 0.254 97 N C -0.563 174.953 175.510 0.010 0.000 1.232 97 N CA 0.217 53.274 53.050 0.012 0.000 0.880 97 N CB 0.522 39.016 38.487 0.011 0.000 1.076 97 N HN 0.372 nan 8.380 nan 0.000 0.458 98 I N 0.435 121.011 120.570 0.010 0.000 2.610 98 I HA 0.180 4.349 4.170 -0.001 0.000 0.289 98 I C -0.676 175.446 176.117 0.008 0.000 1.163 98 I CA -1.253 60.052 61.300 0.008 0.000 1.044 98 I CB 1.921 39.925 38.000 0.008 0.000 1.251 98 I HN 0.746 nan 8.210 nan 0.000 0.424 99 K N 4.836 125.241 120.400 0.007 0.000 4.789 99 K HA -0.205 4.114 4.320 -0.001 0.000 0.290 99 K C -0.820 175.785 176.600 0.008 0.000 0.798 99 K CA 0.958 57.250 56.287 0.007 0.000 0.860 99 K CB -1.280 31.224 32.500 0.006 0.000 1.852 99 K HN 0.758 nan 8.250 nan 0.000 0.413 100 E N 0.465 120.669 120.200 0.008 0.000 2.313 100 E HA 0.339 4.688 4.350 -0.001 0.000 0.280 100 E C -0.957 175.647 176.600 0.007 0.000 0.898 100 E CA -1.029 55.376 56.400 0.008 0.000 0.803 100 E CB 2.180 31.885 29.700 0.009 0.000 1.286 100 E HN 0.292 nan 8.360 nan 0.000 0.401 101 S N 3.345 119.049 115.700 0.006 0.000 2.745 101 S HA 0.230 4.699 4.470 -0.001 0.000 0.232 101 S C -1.583 173.020 174.600 0.005 0.000 0.804 101 S CA -0.439 57.764 58.200 0.005 0.000 1.071 101 S CB -0.103 63.100 63.200 0.006 0.000 1.480 101 S HN 0.560 nan 8.310 nan 0.000 0.467 102 P HA -0.051 nan 4.420 nan 0.000 0.217 102 P C -0.376 176.926 177.300 0.004 0.000 0.848 102 P CA 1.318 64.420 63.100 0.003 0.000 1.049 102 P CB 0.171 31.872 31.700 0.002 0.000 0.690 103 K N -1.720 118.682 120.400 0.003 0.000 2.578 103 K HA 0.221 4.540 4.320 -0.001 0.000 0.263 103 K C -1.141 175.461 176.600 0.005 0.000 0.973 103 K CA -0.457 55.833 56.287 0.004 0.000 0.909 103 K CB 0.742 33.245 32.500 0.005 0.000 1.326 103 K HN -0.123 nan 8.250 nan 0.000 0.440 104 R N 2.492 122.996 120.500 0.007 0.000 2.715 104 R HA 0.011 4.350 4.340 -0.001 0.000 0.266 104 R C -2.019 174.288 176.300 0.012 0.000 0.981 104 R CA -1.098 55.008 56.100 0.010 0.000 1.105 104 R CB -0.970 29.338 30.300 0.013 0.000 0.953 104 R HN 0.527 nan 8.270 nan 0.000 0.432 105 P HA -0.006 nan 4.420 nan 0.000 0.265 105 P C -0.214 177.114 177.300 0.047 0.000 1.193 105 P CA 0.110 63.223 63.100 0.022 0.000 0.765 105 P CB 0.422 32.138 31.700 0.028 0.000 0.823 106 E N 1.789 122.029 120.200 0.068 0.000 2.338 106 E HA 0.089 4.438 4.350 -0.001 0.000 0.272 106 E C -0.597 176.061 176.600 0.096 0.000 1.029 106 E CA -0.275 56.170 56.400 0.075 0.000 0.872 106 E CB 0.343 30.095 29.700 0.087 0.000 1.015 106 E HN 0.314 nan 8.360 nan 0.000 0.417 107 T N 5.834 120.420 114.554 0.054 0.000 2.738 107 T HA 0.242 4.591 4.350 -0.001 0.000 0.293 107 T C -0.222 174.476 174.700 -0.003 0.000 0.913 107 T CA -0.079 62.048 62.100 0.044 0.000 1.103 107 T CB 0.185 69.064 68.868 0.018 0.000 0.880 107 T HN 0.377 nan 8.240 nan 0.000 0.526 108 R N 1.671 122.169 120.500 -0.004 0.000 2.888 108 R HA 0.701 5.041 4.340 -0.001 0.000 0.266 108 R C -0.501 175.617 176.300 -0.302 0.000 1.020 108 R CA -0.971 54.993 56.100 -0.226 0.000 0.963 108 R CB 1.731 31.783 30.300 -0.414 0.000 1.197 108 R HN 0.635 nan 8.270 nan 0.000 0.481 109 S N 0.813 116.200 115.700 -0.522 0.000 2.500 109 S HA 0.724 5.194 4.470 -0.001 0.000 0.301 109 S C -0.844 173.409 174.600 -0.578 0.000 1.092 109 S CA -0.746 57.234 58.200 -0.367 0.000 1.030 109 S CB 0.804 63.863 63.200 -0.234 0.000 1.031 109 S HN 0.364 nan 8.310 nan 0.000 0.483 110 F N 0.505 120.416 119.950 -0.065 0.000 2.611 110 F HA 0.650 5.176 4.527 -0.001 0.000 0.324 110 F C 0.938 176.720 175.800 -0.030 0.000 1.061 110 F CA -0.876 57.101 58.000 -0.039 0.000 0.954 110 F CB 1.578 40.584 39.000 0.010 0.000 1.301 110 F HN 0.749 nan 8.300 nan 0.000 0.482 111 T N -1.819 112.863 114.554 0.214 0.000 2.828 111 T HA 0.262 4.611 4.350 -0.001 0.000 0.290 111 T C -2.209 172.624 174.700 0.221 0.000 1.019 111 T CA -1.550 60.645 62.100 0.158 0.000 1.031 111 T CB 1.296 70.245 68.868 0.134 0.000 1.001 111 T HN 0.246 nan 8.240 nan 0.000 0.531 112 P HA -0.143 nan 4.420 nan 0.000 0.214 112 P C 1.782 179.321 177.300 0.397 0.000 1.163 112 P CA 0.874 64.188 63.100 0.356 0.000 0.889 112 P CB 0.046 31.949 31.700 0.339 0.000 0.790 113 E N 0.085 120.445 120.200 0.266 0.000 2.065 113 E HA -0.258 4.091 4.350 -0.001 0.000 0.201 113 E C 1.878 178.589 176.600 0.185 0.000 1.016 113 E CA 1.761 58.288 56.400 0.210 0.000 0.818 113 E CB -0.389 29.394 29.700 0.137 0.000 0.749 113 E HN 0.329 nan 8.360 nan 0.000 0.453 114 E N -0.437 119.858 120.200 0.158 0.000 2.051 114 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 114 E C 1.947 178.515 176.600 -0.052 0.000 0.991 114 E CA 1.159 57.612 56.400 0.087 0.000 0.799 114 E CB -0.371 29.446 29.700 0.194 0.000 0.748 114 E HN 0.220 nan 8.360 nan 0.000 0.449 115 F N 0.185 120.032 119.950 -0.171 0.000 2.126 115 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 115 F C 1.550 177.073 175.800 -0.461 0.000 1.096 115 F CA 1.456 59.199 58.000 -0.428 0.000 1.255 115 F CB -0.079 38.658 39.000 -0.438 0.000 0.997 115 F HN -0.048 nan 8.300 nan 0.000 0.479 116 F N -1.036 118.981 119.950 0.113 0.000 2.710 116 F HA 0.001 4.528 4.527 -0.001 0.000 0.298 116 F C 2.620 178.440 175.800 0.033 0.000 1.137 116 F CA 0.813 58.843 58.000 0.050 0.000 1.444 116 F CB -0.616 38.419 39.000 0.060 0.000 1.111 116 F HN -0.010 nan 8.300 nan 0.000 0.580 117 S N 0.547 116.295 115.700 0.080 0.000 2.387 117 S HA -0.105 4.365 4.470 -0.001 0.000 0.226 117 S C 2.070 176.645 174.600 -0.042 0.000 1.026 117 S CA 1.072 59.298 58.200 0.043 0.000 0.972 117 S CB -0.279 62.926 63.200 0.009 0.000 0.814 117 S HN 0.353 nan 8.310 nan 0.000 0.477 118 I N 0.406 120.855 120.570 -0.202 0.000 2.394 118 I HA -0.082 4.087 4.170 -0.001 0.000 0.251 118 I C 2.071 178.057 176.117 -0.218 0.000 1.136 118 I CA 1.073 62.197 61.300 -0.294 0.000 1.425 118 I CB -0.374 37.299 38.000 -0.545 0.000 1.079 118 I HN 0.343 nan 8.210 nan 0.000 0.425 119 F N 2.050 121.786 119.950 -0.357 0.000 2.051 119 F HA -0.230 4.296 4.527 -0.001 0.000 0.296 119 F C 2.192 177.965 175.800 -0.045 0.000 1.122 119 F CA 2.034 59.904 58.000 -0.216 0.000 1.201 119 F CB -0.503 38.438 39.000 -0.098 0.000 0.978 119 F HN 0.034 nan 8.300 nan 0.000 0.472 120 N N -0.169 118.697 118.700 0.277 0.000 2.061 120 N HA -0.215 4.525 4.740 -0.001 0.000 0.193 120 N C 1.934 177.477 175.510 0.055 0.000 1.030 120 N CA 1.274 54.431 53.050 0.179 0.000 0.856 120 N CB -0.181 38.423 38.487 0.195 0.000 1.023 120 N HN 0.257 nan 8.380 nan 0.000 0.424 121 R N 0.545 121.068 120.500 0.038 0.000 2.091 121 R HA -0.057 4.282 4.340 -0.001 0.000 0.238 121 R C 2.285 178.655 176.300 0.118 0.000 1.136 121 R CA 1.240 57.380 56.100 0.067 0.000 0.959 121 R CB -0.329 29.986 30.300 0.025 0.000 0.856 121 R HN 0.204 nan 8.270 nan 0.000 0.437 122 S N 0.833 116.558 115.700 0.042 0.000 2.382 122 S HA -0.097 4.373 4.470 -0.001 0.000 0.228 122 S C 1.946 176.535 174.600 -0.019 0.000 1.027 122 S CA 0.877 59.121 58.200 0.074 0.000 0.991 122 S CB -0.116 63.032 63.200 -0.086 0.000 0.823 122 S HN 0.165 nan 8.310 nan 0.000 0.469 123 I N 2.444 122.934 120.570 -0.134 0.000 2.179 123 I HA -0.141 4.028 4.170 -0.001 0.000 0.242 123 I C 1.938 178.106 176.117 0.084 0.000 1.088 123 I CA 1.365 62.618 61.300 -0.078 0.000 1.357 123 I CB -1.385 36.551 38.000 -0.107 0.000 1.051 123 I HN 0.228 nan 8.210 nan 0.000 0.409 124 D N 1.112 121.562 120.400 0.082 0.000 2.117 124 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 124 D C 2.175 178.544 176.300 0.115 0.000 0.987 124 D CA 1.512 55.573 54.000 0.101 0.000 0.829 124 D CB -0.074 40.782 40.800 0.093 0.000 0.961 124 D HN 0.294 nan 8.370 nan 0.000 0.460 125 A N 0.017 122.917 122.820 0.134 0.000 2.125 125 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 125 A C 1.868 179.504 177.584 0.086 0.000 1.156 125 A CA 0.651 52.748 52.037 0.101 0.000 0.671 125 A CB -0.701 18.357 19.000 0.096 0.000 0.794 125 A HN 0.254 nan 8.150 nan 0.000 0.459 126 F N 0.042 119.972 119.950 -0.033 0.000 2.387 126 F HA 0.135 4.662 4.527 -0.001 0.000 0.294 126 F C 1.962 177.797 175.800 0.058 0.000 1.093 126 F CA 1.136 59.114 58.000 -0.038 0.000 1.420 126 F CB 0.004 38.944 39.000 -0.101 0.000 1.086 126 F HN 0.050 nan 8.300 nan 0.000 0.531 127 K N 0.127 120.581 120.400 0.090 0.000 2.057 127 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 127 K C 0.976 177.539 176.600 -0.060 0.000 1.049 127 K CA 1.741 58.036 56.287 0.014 0.000 0.931 127 K CB -0.429 32.120 32.500 0.081 0.000 0.714 127 K HN 0.393 nan 8.250 nan 0.000 0.440 128 D N -0.665 119.723 120.400 -0.019 0.000 2.358 128 D HA -0.059 4.581 4.640 -0.001 0.000 0.224 128 D C 1.094 177.362 176.300 -0.053 0.000 1.123 128 D CA -0.186 53.792 54.000 -0.037 0.000 0.833 128 D CB -0.233 40.562 40.800 -0.008 0.000 0.946 128 D HN 0.072 nan 8.370 nan 0.000 0.505 129 F N 1.286 121.090 119.950 -0.243 0.000 2.270 129 F HA 0.210 4.736 4.527 -0.001 0.000 0.295 129 F C 0.840 176.483 175.800 -0.261 0.000 1.087 129 F CA 0.230 58.074 58.000 -0.260 0.000 1.365 129 F CB -0.012 38.783 39.000 -0.341 0.000 1.056 129 F HN -0.178 nan 8.300 nan 0.000 0.506 130 M N 1.505 120.949 119.600 -0.260 0.000 2.228 130 M HA 0.171 4.650 4.480 -0.001 0.000 0.351 130 M C 0.512 176.669 176.300 -0.238 0.000 1.233 130 M CA -0.198 54.941 55.300 -0.269 0.000 1.129 130 M CB 0.450 32.924 32.600 -0.209 0.000 1.604 130 M HN -0.103 nan 8.290 nan 0.000 0.457 131 V N 1.599 121.371 119.914 -0.236 0.000 6.016 131 V HA -0.184 3.935 4.120 -0.001 0.000 0.265 131 V C 0.113 176.091 176.094 -0.192 0.000 0.621 131 V CA 1.020 63.210 62.300 -0.183 0.000 0.592 131 V CB -2.303 29.446 31.823 -0.124 0.000 0.298 131 V HN 1.119 nan 8.190 nan 0.000 0.615 132 A N 1.727 124.392 122.820 -0.257 0.000 2.574 132 A HA 0.844 5.163 4.320 -0.001 0.000 0.297 132 A C -0.023 177.406 177.584 -0.258 0.000 1.062 132 A CA 0.128 52.027 52.037 -0.229 0.000 0.686 132 A CB 1.882 20.739 19.000 -0.239 0.000 1.285 132 A HN 1.558 nan 8.150 nan 0.000 0.403 133 S N 0.391 115.976 115.700 -0.192 0.000 2.474 133 S HA 0.426 4.895 4.470 -0.001 0.000 0.276 133 S C -0.611 173.851 174.600 -0.230 0.000 1.227 133 S CA 0.128 58.215 58.200 -0.189 0.000 1.050 133 S CB 0.074 63.198 63.200 -0.127 0.000 0.939 133 S HN 0.460 nan 8.310 nan 0.000 0.490 134 D N 2.646 122.855 120.400 -0.318 0.000 2.623 134 D HA 0.188 4.827 4.640 -0.001 0.000 0.252 134 D C -0.682 175.326 176.300 -0.487 0.000 1.294 134 D CA -0.174 53.531 54.000 -0.491 0.000 0.824 134 D CB 0.864 41.262 40.800 -0.670 0.000 1.070 134 D HN 0.499 nan 8.370 nan 0.000 0.487 135 T N 0.598 114.998 114.554 -0.256 0.000 2.992 135 T HA 0.448 4.797 4.350 -0.001 0.000 0.299 135 T C 0.106 174.746 174.700 -0.100 0.000 1.027 135 T CA -0.024 61.978 62.100 -0.164 0.000 1.001 135 T CB 0.524 69.327 68.868 -0.109 0.000 1.005 135 T HN -0.078 nan 8.240 nan 0.000 0.599 136 S N 1.920 117.586 115.700 -0.057 0.000 3.359 136 S HA 0.638 5.107 4.470 -0.001 0.000 0.323 136 S C -1.438 173.219 174.600 0.096 0.000 1.143 136 S CA -1.008 57.218 58.200 0.043 0.000 0.989 136 S CB 1.288 64.554 63.200 0.110 0.000 1.375 136 S HN 0.814 nan 8.310 nan 0.000 0.728 137 D N -0.290 120.174 120.400 0.108 0.000 2.863 137 D HA 0.310 4.949 4.640 -0.001 0.000 0.245 137 D C -1.012 175.328 176.300 0.067 0.000 1.211 137 D CA -0.475 53.573 54.000 0.081 0.000 0.888 137 D CB 0.592 41.421 40.800 0.048 0.000 1.483 137 D HN 0.414 nan 8.370 nan 0.000 0.533 138 c N 2.804 121.428 118.600 0.039 0.000 2.865 138 c HA 0.455 5.024 4.570 -0.001 0.000 0.545 138 c C 0.272 174.371 174.090 0.015 0.000 1.154 138 c CA -0.551 55.778 56.329 -0.000 0.000 1.375 138 c CB -1.773 40.709 42.510 -0.047 0.000 1.627 138 c HN 0.335 nan 8.230 nan 0.000 0.623 139 V N 1.443 121.373 119.914 0.025 0.000 2.815 139 V HA 0.317 4.436 4.120 -0.001 0.000 0.314 139 V C 0.616 176.725 176.094 0.025 0.000 1.064 139 V CA -0.453 61.861 62.300 0.023 0.000 0.952 139 V CB 2.241 34.078 31.823 0.023 0.000 1.020 139 V HN 0.516 nan 8.190 nan 0.000 0.439 140 L N 1.600 122.836 121.223 0.021 0.000 2.611 140 L HA 0.208 4.547 4.340 -0.001 0.000 0.229 140 L C 1.033 177.915 176.870 0.021 0.000 1.137 140 L CA 0.384 55.237 54.840 0.021 0.000 0.901 140 L CB 0.307 42.376 42.059 0.016 0.000 1.098 140 L HN 0.767 nan 8.230 nan 0.000 0.456 141 S N 0.000 115.712 115.700 0.020 0.000 2.498 141 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 141 S CA 0.000 58.211 58.200 0.018 0.000 1.107 141 S CB 0.000 63.210 63.200 0.016 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517