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 1dbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDYTVHIVD DEEPVRKSLA FMLTMNGFAV KMHQSAEAFL AFAPDVRNGV DATA SEQUENCE LVTDLRMPDM SGVELLRNLG DLKINIPSIV ITGHGDVPMA VEAMKAGAVD DATA SEQUENCE FIEKPFEDTV IIEAIERASE HLV 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 Q N 1.673 121.534 119.800 0.102 0.000 2.288 2 Q HA 0.186 4.531 4.340 0.008 0.000 0.258 2 Q C -0.846 175.260 176.000 0.177 0.000 0.957 2 Q CA -0.099 55.800 55.803 0.161 0.000 0.919 2 Q CB 0.983 29.851 28.738 0.218 0.000 1.185 2 Q HN 0.530 nan 8.270 nan 0.000 0.408 3 D N 4.614 125.088 120.400 0.124 0.000 2.558 3 D HA 0.114 4.758 4.640 0.008 0.000 0.221 3 D C -1.327 175.055 176.300 0.137 0.000 1.143 3 D CA -0.133 53.902 54.000 0.058 0.000 1.010 3 D CB -0.413 40.412 40.800 0.041 0.000 1.068 3 D HN 0.437 nan 8.370 nan 0.000 0.511 4 Y N -0.690 119.655 120.300 0.076 0.000 2.534 4 Y HA 0.750 5.294 4.550 -0.011 0.000 0.329 4 Y C -0.200 175.773 175.900 0.121 0.000 1.154 4 Y CA -1.172 56.995 58.100 0.112 0.000 1.192 4 Y CB 0.908 39.442 38.460 0.124 0.000 1.275 4 Y HN -0.121 nan 8.280 nan 0.000 0.491 5 T N 2.062 116.795 114.554 0.298 0.000 2.829 5 T HA 0.499 4.854 4.350 0.008 0.000 0.280 5 T C -0.965 173.824 174.700 0.148 0.000 0.999 5 T CA -0.714 61.451 62.100 0.108 0.000 0.983 5 T CB 1.447 70.336 68.868 0.035 0.000 0.968 5 T HN 0.584 nan 8.240 nan 0.000 0.446 6 V N 4.597 124.530 119.914 0.030 0.000 2.406 6 V HA 0.264 4.389 4.120 0.008 0.000 0.272 6 V C 0.022 176.030 176.094 -0.142 0.000 1.043 6 V CA -0.693 61.629 62.300 0.036 0.000 0.915 6 V CB 0.392 32.207 31.823 -0.014 0.000 0.988 6 V HN 0.814 nan 8.190 nan 0.000 0.466 7 H N 5.488 124.627 119.070 0.114 0.000 2.597 7 H HA 0.430 4.990 4.556 0.008 0.000 0.303 7 H C -0.558 174.773 175.328 0.005 0.000 1.057 7 H CA -0.530 55.611 56.048 0.153 0.000 1.261 7 H CB 1.564 31.455 29.762 0.216 0.000 1.397 7 H HN 0.375 nan 8.280 nan 0.000 0.461 8 I N 4.477 125.122 120.570 0.125 0.000 2.336 8 I HA 0.118 4.293 4.170 0.008 0.000 0.292 8 I C 0.318 176.477 176.117 0.071 0.000 0.991 8 I CA -0.662 60.656 61.300 0.031 0.000 1.227 8 I CB 1.547 39.548 38.000 0.002 0.000 1.366 8 I HN 0.192 nan 8.210 nan 0.000 0.466 9 V N 5.685 125.583 119.914 -0.028 0.000 2.326 9 V HA 0.374 4.499 4.120 0.008 0.000 0.281 9 V C -0.479 175.613 176.094 -0.004 0.000 1.015 9 V CA -0.416 61.881 62.300 -0.004 0.000 0.823 9 V CB 1.739 33.489 31.823 -0.122 0.000 1.009 9 V HN 0.639 nan 8.190 nan 0.000 0.436 10 D N 3.098 123.509 120.400 0.019 0.000 2.757 10 D HA 0.231 4.876 4.640 0.008 0.000 0.249 10 D C 0.651 176.958 176.300 0.013 0.000 1.168 10 D CA -0.375 53.630 54.000 0.009 0.000 0.870 10 D CB 2.407 43.207 40.800 -0.000 0.000 1.411 10 D HN 0.598 nan 8.370 nan 0.000 0.525 11 D N 2.476 122.884 120.400 0.013 0.000 2.103 11 D HA -0.149 4.496 4.640 0.008 0.000 0.199 11 D C 0.302 176.604 176.300 0.004 0.000 0.978 11 D CA 0.569 54.577 54.000 0.013 0.000 0.829 11 D CB 0.010 40.819 40.800 0.015 0.000 0.981 11 D HN 0.439 nan 8.370 nan 0.000 0.464 12 E N 0.799 120.998 120.200 -0.002 0.000 2.104 12 E HA 0.221 4.576 4.350 0.008 0.000 0.278 12 E C 1.348 177.932 176.600 -0.027 0.000 1.127 12 E CA 0.417 56.809 56.400 -0.012 0.000 0.897 12 E CB 0.739 30.432 29.700 -0.012 0.000 1.043 12 E HN 0.295 nan 8.360 nan 0.000 0.410 13 E N 6.082 126.265 120.200 -0.029 0.000 2.095 13 E HA -0.240 4.115 4.350 0.008 0.000 0.212 13 E C -0.757 175.796 176.600 -0.079 0.000 1.044 13 E CA 2.087 58.460 56.400 -0.046 0.000 0.857 13 E CB -2.085 nan 29.700 nan 0.000 0.764 13 E HN 0.633 nan 8.360 nan 0.000 0.462 14 P HA -0.052 nan 4.420 nan 0.000 0.216 14 P C 1.809 179.036 177.300 -0.121 0.000 1.153 14 P CA 2.442 65.479 63.100 -0.105 0.000 0.848 14 P CB -0.267 31.389 31.700 -0.073 0.000 0.787 15 V N 0.860 120.724 119.914 -0.083 0.000 2.515 15 V HA -0.194 3.931 4.120 0.008 0.000 0.250 15 V C 2.912 178.962 176.094 -0.074 0.000 1.058 15 V CA 2.366 64.625 62.300 -0.068 0.000 1.064 15 V CB -1.354 nan 31.823 nan 0.000 0.675 15 V HN -0.038 nan 8.190 nan 0.000 0.461 16 R N -0.148 120.302 120.500 -0.083 0.000 2.073 16 R HA -0.184 4.161 4.340 0.008 0.000 0.234 16 R C 2.482 178.681 176.300 -0.168 0.000 1.134 16 R CA 2.062 58.111 56.100 -0.084 0.000 0.952 16 R CB -0.201 30.059 30.300 -0.066 0.000 0.850 16 R HN 0.679 nan 8.270 nan 0.000 0.433 17 K N -0.180 120.043 120.400 -0.296 0.000 2.057 17 K HA -0.121 4.204 4.320 0.008 0.000 0.207 17 K C 2.244 178.435 176.600 -0.681 0.000 1.049 17 K CA 1.627 57.507 56.287 -0.679 0.000 0.931 17 K CB -0.298 31.736 32.500 -0.776 0.000 0.714 17 K HN 0.081 nan 8.250 nan 0.000 0.440 18 S N 1.143 116.632 115.700 -0.350 0.000 2.359 18 S HA -0.174 4.301 4.470 0.008 0.000 0.223 18 S C 1.955 176.528 174.600 -0.045 0.000 1.039 18 S CA 1.298 59.399 58.200 -0.166 0.000 1.042 18 S CB -0.279 62.858 63.200 -0.106 0.000 0.915 18 S HN 0.258 nan 8.310 nan 0.000 0.439 19 L N 1.799 123.009 121.223 -0.021 0.000 2.017 19 L HA 0.154 4.499 4.340 0.008 0.000 0.208 19 L C 2.587 179.488 176.870 0.051 0.000 1.073 19 L CA 2.213 57.085 54.840 0.055 0.000 0.745 19 L CB -1.431 40.675 42.059 0.077 0.000 0.894 19 L HN 0.356 nan 8.230 nan 0.000 0.432 20 A N -0.762 122.075 122.820 0.029 0.000 1.883 20 A HA -0.225 4.099 4.320 0.008 0.000 0.217 20 A C 2.305 180.059 177.584 0.283 0.000 1.186 20 A CA 2.025 54.129 52.037 0.111 0.000 0.624 20 A CB -1.213 17.849 19.000 0.104 0.000 0.822 20 A HN 0.532 nan 8.150 nan 0.000 0.444 21 F N -1.241 118.710 119.950 0.002 0.000 2.134 21 F HA -0.210 4.322 4.527 0.008 0.000 0.299 21 F C 2.712 178.524 175.800 0.022 0.000 1.097 21 F CA 1.118 59.123 58.000 0.008 0.000 1.264 21 F CB -0.213 38.790 39.000 0.004 0.000 1.001 21 F HN 0.230 nan 8.300 nan 0.000 0.479 22 M N 0.839 120.574 119.600 0.226 0.000 2.117 22 M HA -0.181 4.304 4.480 0.008 0.000 0.262 22 M C 2.078 178.460 176.300 0.138 0.000 1.065 22 M CA 1.832 57.220 55.300 0.148 0.000 1.114 22 M CB -0.757 31.913 32.600 0.116 0.000 1.361 22 M HN 0.208 nan 8.290 nan 0.000 0.408 23 L N -0.705 120.586 121.223 0.113 0.000 2.093 23 L HA -0.183 4.162 4.340 0.008 0.000 0.208 23 L C 2.297 179.305 176.870 0.230 0.000 1.085 23 L CA 1.476 56.383 54.840 0.112 0.000 0.755 23 L CB -1.101 40.906 42.059 -0.087 0.000 0.904 23 L HN 0.274 nan 8.230 nan 0.000 0.435 24 T N -0.290 114.354 114.554 0.151 0.000 2.720 24 T HA -0.174 4.180 4.350 0.008 0.000 0.268 24 T C 1.926 176.669 174.700 0.073 0.000 1.037 24 T CA 1.216 63.374 62.100 0.097 0.000 1.144 24 T CB -0.102 68.784 68.868 0.031 0.000 0.864 24 T HN 0.145 nan 8.240 nan 0.000 0.444 25 M N 1.542 121.188 119.600 0.077 0.000 2.374 25 M HA 0.032 4.517 4.480 0.008 0.000 0.264 25 M C 1.481 177.820 176.300 0.065 0.000 1.067 25 M CA 0.920 56.251 55.300 0.051 0.000 1.103 25 M CB -0.907 31.726 32.600 0.054 0.000 1.402 25 M HN 0.247 nan 8.290 nan 0.000 0.444 26 N N -0.172 118.606 118.700 0.131 0.000 2.336 26 N HA 0.109 4.854 4.740 0.008 0.000 0.189 26 N C 1.117 176.628 175.510 0.001 0.000 1.113 26 N CA 0.782 53.909 53.050 0.128 0.000 0.858 26 N CB 0.751 39.406 38.487 0.281 0.000 0.970 26 N HN 0.533 nan 8.380 nan 0.000 0.471 27 G N 0.746 109.546 108.800 -0.001 0.000 2.175 27 G HA2 -0.251 3.714 3.960 0.008 0.000 0.244 27 G HA3 -0.251 3.714 3.960 0.008 0.000 0.244 27 G C -0.020 174.766 174.900 -0.190 0.000 0.982 27 G CA -0.418 44.611 45.100 -0.119 0.000 0.641 27 G HN 0.217 nan 8.290 nan 0.000 0.527 28 F N 1.559 121.459 119.950 -0.084 0.000 2.410 28 F HA 0.590 5.132 4.527 0.025 0.000 0.334 28 F C 1.111 176.829 175.800 -0.136 0.000 1.134 28 F CA 0.231 58.147 58.000 -0.140 0.000 1.227 28 F CB 1.027 39.972 39.000 -0.092 0.000 1.194 28 F HN 0.292 nan 8.300 nan 0.000 0.571 29 A N 2.563 125.381 122.820 -0.004 0.000 2.366 29 A HA 0.619 4.944 4.320 0.008 0.000 0.272 29 A C -0.793 176.786 177.584 -0.008 0.000 1.135 29 A CA -0.406 51.612 52.037 -0.031 0.000 0.804 29 A CB 0.279 19.237 19.000 -0.070 0.000 1.064 29 A HN 0.542 nan 8.150 nan 0.000 0.499 30 V N 2.702 122.599 119.914 -0.028 0.000 2.841 30 V HA 0.547 4.672 4.120 0.008 0.000 0.310 30 V C -0.214 175.818 176.094 -0.103 0.000 1.090 30 V CA -0.738 61.529 62.300 -0.055 0.000 0.930 30 V CB 2.128 33.955 31.823 0.007 0.000 1.014 30 V HN 0.952 nan 8.190 nan 0.000 0.425 31 K N 4.032 124.327 120.400 -0.175 0.000 2.471 31 K HA 0.656 4.980 4.320 0.008 0.000 0.252 31 K C -1.293 175.189 176.600 -0.197 0.000 0.938 31 K CA -0.639 55.519 56.287 -0.214 0.000 0.796 31 K CB 1.924 34.256 32.500 -0.281 0.000 1.161 31 K HN 0.709 nan 8.250 nan 0.000 0.425 32 M N 4.088 123.564 119.600 -0.207 0.000 2.209 32 M HA 0.275 4.760 4.480 0.008 0.000 0.355 32 M C -0.811 175.327 176.300 -0.271 0.000 1.171 32 M CA -0.552 54.668 55.300 -0.133 0.000 1.069 32 M CB 0.921 33.488 32.600 -0.054 0.000 1.622 32 M HN 0.529 nan 8.290 nan 0.000 0.459 33 H N 2.608 121.698 119.070 0.032 0.000 2.459 33 H HA 0.226 4.786 4.556 0.006 0.000 0.332 33 H C 0.621 175.974 175.328 0.041 0.000 1.094 33 H CA -0.057 56.026 56.048 0.058 0.000 1.224 33 H CB 1.669 31.525 29.762 0.156 0.000 1.449 33 H HN 0.852 nan 8.280 nan 0.000 0.484 34 Q N 2.634 122.505 119.800 0.119 0.000 2.291 34 Q HA -0.007 4.338 4.340 0.008 0.000 0.205 34 Q C 0.917 176.970 176.000 0.088 0.000 0.970 34 Q CA 1.241 57.089 55.803 0.076 0.000 0.876 34 Q CB 0.030 28.799 28.738 0.052 0.000 0.935 34 Q HN 0.745 nan 8.270 nan 0.000 0.455 35 S N -4.878 110.901 115.700 0.130 0.000 2.615 35 S HA 0.723 5.198 4.470 0.008 0.000 0.269 35 S C 0.992 175.674 174.600 0.137 0.000 1.161 35 S CA -0.117 58.147 58.200 0.107 0.000 0.817 35 S CB 0.992 64.241 63.200 0.081 0.000 1.131 35 S HN 0.814 nan 8.310 nan 0.000 0.467 36 A N 0.904 123.786 122.820 0.103 0.000 1.902 36 A HA -0.036 4.289 4.320 0.008 0.000 0.217 36 A C 1.755 179.420 177.584 0.135 0.000 1.181 36 A CA 2.120 54.228 52.037 0.118 0.000 0.623 36 A CB -1.298 17.748 19.000 0.076 0.000 0.818 36 A HN 0.906 nan 8.150 nan 0.000 0.443 37 E N 0.310 120.567 120.200 0.095 0.000 2.077 37 E HA -0.048 4.307 4.350 0.008 0.000 0.193 37 E C 2.207 178.858 176.600 0.084 0.000 0.989 37 E CA 1.372 57.816 56.400 0.074 0.000 0.800 37 E CB -0.514 29.219 29.700 0.055 0.000 0.746 37 E HN 0.586 nan 8.360 nan 0.000 0.452 38 A N 0.480 123.372 122.820 0.120 0.000 1.902 38 A HA -0.176 4.149 4.320 0.008 0.000 0.217 38 A C 2.098 179.782 177.584 0.167 0.000 1.181 38 A CA 1.346 53.474 52.037 0.151 0.000 0.623 38 A CB -0.793 18.318 19.000 0.186 0.000 0.818 38 A HN 0.336 nan 8.150 nan 0.000 0.443 39 F N 0.361 120.318 119.950 0.011 0.000 2.146 39 F HA -0.081 4.449 4.527 0.006 0.000 0.298 39 F C 1.865 177.632 175.800 -0.055 0.000 1.096 39 F CA 1.494 59.388 58.000 -0.177 0.000 1.275 39 F CB -0.302 38.489 39.000 -0.349 0.000 1.008 39 F HN 0.132 nan 8.300 nan 0.000 0.480 40 L N -0.110 121.033 121.223 -0.132 0.000 2.079 40 L HA -0.221 4.124 4.340 0.008 0.000 0.210 40 L C 2.709 179.463 176.870 -0.193 0.000 1.081 40 L CA 1.197 55.927 54.840 -0.184 0.000 0.752 40 L CB -0.957 41.086 42.059 -0.028 0.000 0.896 40 L HN 0.270 nan 8.230 nan 0.000 0.433 41 A N -0.926 121.839 122.820 -0.092 0.000 1.969 41 A HA -0.226 4.099 4.320 0.008 0.000 0.218 41 A C 2.070 179.614 177.584 -0.066 0.000 1.169 41 A CA 1.223 53.231 52.037 -0.049 0.000 0.635 41 A CB -0.586 18.428 19.000 0.024 0.000 0.810 41 A HN 0.424 nan 8.150 nan 0.000 0.445 42 F N 0.383 120.186 119.950 -0.245 0.000 2.569 42 F HA 0.256 4.785 4.527 0.005 0.000 0.295 42 F C 2.353 177.918 175.800 -0.391 0.000 1.115 42 F CA 0.406 58.264 58.000 -0.238 0.000 1.450 42 F CB -0.169 38.757 39.000 -0.124 0.000 1.107 42 F HN 0.242 nan 8.300 nan 0.000 0.563 43 A N 1.354 123.811 122.820 -0.605 0.000 1.927 43 A HA -0.202 4.123 4.320 0.008 0.000 0.220 43 A C -0.251 177.080 177.584 -0.422 0.000 1.185 43 A CA 2.136 53.782 52.037 -0.652 0.000 0.639 43 A CB -2.157 16.456 19.000 -0.645 0.000 0.820 43 A HN 0.349 nan 8.150 nan 0.000 0.451 44 P HA -0.075 nan 4.420 nan 0.000 0.222 44 P C 0.459 177.584 177.300 -0.291 0.000 1.147 44 P CA 1.195 64.144 63.100 -0.252 0.000 0.790 44 P CB 0.000 31.584 31.700 -0.195 0.000 0.780 45 D N -1.415 118.697 120.400 -0.479 0.000 2.348 45 D HA 0.019 4.664 4.640 0.008 0.000 0.211 45 D C 0.362 176.405 176.300 -0.428 0.000 0.998 45 D CA 0.324 54.021 54.000 -0.506 0.000 0.873 45 D CB 0.185 40.535 40.800 -0.750 0.000 0.925 45 D HN 0.004 nan 8.370 nan 0.000 0.524 46 V N 2.846 122.519 119.914 -0.402 0.000 2.529 46 V HA 0.018 4.142 4.120 0.008 0.000 0.292 46 V C 0.568 176.656 176.094 -0.010 0.000 1.028 46 V CA 0.317 62.547 62.300 -0.117 0.000 1.074 46 V CB 0.609 32.374 31.823 -0.096 0.000 0.958 46 V HN -0.011 nan 8.190 nan 0.000 0.481 47 R N 4.193 124.747 120.500 0.090 0.000 2.621 47 R HA 0.388 4.733 4.340 0.008 0.000 0.292 47 R C -0.028 176.375 176.300 0.171 0.000 0.969 47 R CA -0.870 55.287 56.100 0.095 0.000 0.887 47 R CB 1.328 31.672 30.300 0.073 0.000 1.180 47 R HN 0.852 nan 8.270 nan 0.000 0.450 48 N N 0.411 119.203 118.700 0.154 0.000 2.669 48 N HA -0.177 4.568 4.740 0.008 0.000 0.266 48 N C -0.274 175.412 175.510 0.293 0.000 1.024 48 N CA 1.434 54.601 53.050 0.195 0.000 0.766 48 N CB -0.769 37.836 38.487 0.196 0.000 0.898 48 N HN 0.823 nan 8.380 nan 0.000 0.548 49 G N -1.096 107.877 108.800 0.289 0.000 2.571 49 G HA2 0.637 4.601 3.960 0.008 0.000 0.304 49 G HA3 0.637 4.601 3.960 0.008 0.000 0.304 49 G C -0.482 174.611 174.900 0.321 0.000 1.314 49 G CA -0.486 44.871 45.100 0.429 0.000 0.975 49 G HN 0.133 nan 8.290 nan 0.000 0.485 50 V N 1.545 121.665 119.914 0.343 0.000 2.581 50 V HA 0.574 4.699 4.120 0.008 0.000 0.303 50 V C -0.460 175.743 176.094 0.181 0.000 1.041 50 V CA -0.808 61.603 62.300 0.185 0.000 0.907 50 V CB 1.667 33.563 31.823 0.121 0.000 0.994 50 V HN 0.721 nan 8.190 nan 0.000 0.442 51 L N 5.500 126.756 121.223 0.054 0.000 2.317 51 L HA 0.760 5.105 4.340 0.008 0.000 0.281 51 L C -0.691 176.116 176.870 -0.105 0.000 1.024 51 L CA 0.063 54.855 54.840 -0.079 0.000 0.810 51 L CB 1.794 43.737 42.059 -0.193 0.000 1.240 51 L HN 0.420 nan 8.230 nan 0.000 0.427 52 V N 3.702 123.537 119.914 -0.131 0.000 2.443 52 V HA 0.561 4.686 4.120 0.008 0.000 0.293 52 V C -0.068 175.948 176.094 -0.130 0.000 1.021 52 V CA -0.275 61.950 62.300 -0.124 0.000 0.848 52 V CB 1.807 33.556 31.823 -0.123 0.000 0.998 52 V HN 0.919 nan 8.190 nan 0.000 0.424 53 T N 0.058 114.546 114.554 -0.110 0.000 2.895 53 T HA 0.674 5.029 4.350 0.008 0.000 0.283 53 T C -0.757 173.920 174.700 -0.038 0.000 1.014 53 T CA -0.587 61.462 62.100 -0.084 0.000 1.037 53 T CB 2.033 70.856 68.868 -0.075 0.000 1.006 53 T HN 0.555 nan 8.240 nan 0.000 0.468 54 D N 2.625 123.016 120.400 -0.015 0.000 2.517 54 D HA 0.277 4.922 4.640 0.008 0.000 0.263 54 D C -0.999 175.311 176.300 0.017 0.000 1.233 54 D CA -0.394 53.618 54.000 0.020 0.000 0.849 54 D CB -0.019 40.809 40.800 0.045 0.000 1.261 54 D HN 0.584 nan 8.370 nan 0.000 0.516 55 L N 2.865 124.096 121.223 0.013 0.000 2.280 55 L HA 0.532 4.877 4.340 0.008 0.000 0.287 55 L C 1.548 178.429 176.870 0.018 0.000 1.023 55 L CA -0.539 54.309 54.840 0.013 0.000 0.819 55 L CB 1.798 43.862 42.059 0.009 0.000 1.212 55 L HN 0.051 nan 8.230 nan 0.000 0.420 56 R N 1.696 122.206 120.500 0.018 0.000 2.195 56 R HA 0.178 4.523 4.340 0.008 0.000 0.197 56 R C 0.465 176.773 176.300 0.013 0.000 0.990 56 R CA -0.214 55.896 56.100 0.018 0.000 1.048 56 R CB 0.108 30.419 30.300 0.019 0.000 0.997 56 R HN 0.428 nan 8.270 nan 0.000 0.502 57 M N 4.572 124.179 119.600 0.012 0.000 2.364 57 M HA 0.109 4.593 4.480 0.008 0.000 0.342 57 M C -1.967 174.339 176.300 0.010 0.000 1.601 57 M CA -2.949 52.357 55.300 0.011 0.000 1.156 57 M CB 0.694 33.300 32.600 0.011 0.000 1.912 57 M HN -0.135 nan 8.290 nan 0.000 0.460 58 P HA -0.074 nan 4.420 nan 0.000 0.231 58 P C 0.508 177.812 177.300 0.006 0.000 1.154 58 P CA 1.663 64.766 63.100 0.005 0.000 0.762 58 P CB -0.772 30.929 31.700 0.002 0.000 0.790 59 D N -0.673 119.732 120.400 0.008 0.000 2.269 59 D HA 0.021 4.665 4.640 0.008 0.000 0.208 59 D C 1.220 177.527 176.300 0.012 0.000 0.963 59 D CA 0.730 54.736 54.000 0.009 0.000 0.864 59 D CB -0.050 40.757 40.800 0.011 0.000 0.936 59 D HN 0.142 nan 8.370 nan 0.000 0.505 60 M N 0.935 120.543 119.600 0.013 0.000 2.516 60 M HA 0.203 4.688 4.480 0.008 0.000 0.168 60 M C -0.976 175.333 176.300 0.015 0.000 0.973 60 M CA -0.187 55.123 55.300 0.016 0.000 0.887 60 M CB 1.706 34.321 32.600 0.024 0.000 3.022 60 M HN 0.304 nan 8.290 nan 0.000 0.377 61 S N 0.718 116.424 115.700 0.010 0.000 2.655 61 S HA 0.601 5.076 4.470 0.008 0.000 0.265 61 S C 1.274 175.878 174.600 0.006 0.000 1.240 61 S CA 0.196 58.401 58.200 0.007 0.000 0.986 61 S CB 1.224 64.426 63.200 0.002 0.000 0.985 61 S HN 0.791 nan 8.310 nan 0.000 0.562 62 G N 0.028 108.829 108.800 0.001 0.000 2.442 62 G HA2 -0.156 3.809 3.960 0.008 0.000 0.219 62 G HA3 -0.156 3.809 3.960 0.008 0.000 0.219 62 G C 1.219 176.118 174.900 -0.001 0.000 1.141 62 G CA 0.906 46.003 45.100 -0.005 0.000 0.763 62 G HN 0.605 nan 8.290 nan 0.000 0.554 63 V N 0.792 120.705 119.914 -0.002 0.000 2.332 63 V HA -0.224 3.901 4.120 0.008 0.000 0.248 63 V C 2.701 178.797 176.094 0.003 0.000 1.055 63 V CA 2.413 64.711 62.300 -0.003 0.000 1.038 63 V CB -0.539 31.279 31.823 -0.009 0.000 0.651 63 V HN 0.507 nan 8.190 nan 0.000 0.450 64 E N -0.306 119.898 120.200 0.006 0.000 2.106 64 E HA -0.215 4.140 4.350 0.008 0.000 0.192 64 E C 2.088 178.700 176.600 0.020 0.000 0.984 64 E CA 1.157 57.563 56.400 0.010 0.000 0.806 64 E CB -0.228 29.479 29.700 0.011 0.000 0.750 64 E HN 0.435 nan 8.360 nan 0.000 0.458 65 L N 1.027 122.266 121.223 0.026 0.000 2.046 65 L HA -0.157 4.188 4.340 0.008 0.000 0.208 65 L C 1.954 178.854 176.870 0.050 0.000 1.077 65 L CA 1.578 56.447 54.840 0.049 0.000 0.747 65 L CB -0.332 41.759 42.059 0.052 0.000 0.896 65 L HN 0.127 nan 8.230 nan 0.000 0.432 66 L N -0.568 120.673 121.223 0.029 0.000 2.083 66 L HA -0.244 4.101 4.340 0.008 0.000 0.209 66 L C 3.103 179.985 176.870 0.019 0.000 1.083 66 L CA 1.614 56.468 54.840 0.024 0.000 0.752 66 L CB -1.052 41.011 42.059 0.007 0.000 0.899 66 L HN 0.368 nan 8.230 nan 0.000 0.433 67 R N 0.685 121.193 120.500 0.013 0.000 2.075 67 R HA -0.160 4.185 4.340 0.008 0.000 0.232 67 R C 1.744 178.050 176.300 0.010 0.000 1.126 67 R CA 1.950 58.055 56.100 0.008 0.000 0.963 67 R CB -1.829 28.474 30.300 0.005 0.000 0.858 67 R HN 0.572 nan 8.270 nan 0.000 0.435 68 N N 0.212 118.921 118.700 0.016 0.000 2.166 68 N HA -0.035 4.710 4.740 0.008 0.000 0.186 68 N C 1.907 177.423 175.510 0.010 0.000 1.019 68 N CA 1.236 54.294 53.050 0.013 0.000 0.856 68 N CB -0.132 38.367 38.487 0.021 0.000 0.993 68 N HN 0.314 nan 8.380 nan 0.000 0.426 69 L N 0.539 121.777 121.223 0.025 0.000 2.056 69 L HA -0.082 4.263 4.340 0.008 0.000 0.207 69 L C 2.647 179.519 176.870 0.004 0.000 1.078 69 L CA 1.097 55.950 54.840 0.020 0.000 0.749 69 L CB -0.787 41.308 42.059 0.060 0.000 0.901 69 L HN 0.252 nan 8.230 nan 0.000 0.433 70 G N -0.444 108.360 108.800 0.007 0.000 2.440 70 G HA2 -0.284 3.681 3.960 0.008 0.000 0.218 70 G HA3 -0.284 3.681 3.960 0.008 0.000 0.218 70 G C 1.173 176.070 174.900 -0.006 0.000 1.154 70 G CA 0.993 46.093 45.100 -0.001 0.000 0.767 70 G HN 0.301 nan 8.290 nan 0.000 0.552 71 D N 0.309 120.705 120.400 -0.006 0.000 2.219 71 D HA -0.022 4.623 4.640 0.008 0.000 0.205 71 D C 2.440 178.730 176.300 -0.016 0.000 0.970 71 D CA 0.369 54.364 54.000 -0.009 0.000 0.851 71 D CB -0.103 40.693 40.800 -0.007 0.000 0.943 71 D HN 0.297 nan 8.370 nan 0.000 0.488 72 L N 0.336 121.546 121.223 -0.021 0.000 2.610 72 L HA -0.025 4.320 4.340 0.008 0.000 0.232 72 L C 0.333 177.183 176.870 -0.033 0.000 1.149 72 L CA 0.214 55.034 54.840 -0.033 0.000 0.872 72 L CB -0.064 41.966 42.059 -0.049 0.000 0.992 72 L HN -0.112 nan 8.230 nan 0.000 0.447 73 K N 0.126 120.513 120.400 -0.023 0.000 3.192 73 K HA -0.154 4.171 4.320 0.008 0.000 0.278 73 K C -0.481 176.105 176.600 -0.023 0.000 1.164 73 K CA 0.675 56.950 56.287 -0.020 0.000 0.816 73 K CB -1.939 30.549 32.500 -0.020 0.000 1.256 73 K HN 0.174 nan 8.250 nan 0.000 0.497 74 I N 1.022 121.578 120.570 -0.024 0.000 2.406 74 I HA 0.256 4.431 4.170 0.008 0.000 0.290 74 I C 0.461 176.574 176.117 -0.006 0.000 0.999 74 I CA -0.592 60.692 61.300 -0.026 0.000 1.124 74 I CB 1.778 39.747 38.000 -0.050 0.000 1.289 74 I HN 0.088 nan 8.210 nan 0.000 0.441 75 N N 7.534 126.234 118.700 0.001 0.000 2.392 75 N HA 0.571 5.316 4.740 0.008 0.000 0.283 75 N C -1.462 174.064 175.510 0.026 0.000 1.003 75 N CA -0.380 52.676 53.050 0.011 0.000 0.892 75 N CB 1.792 40.282 38.487 0.006 0.000 1.193 75 N HN 0.475 nan 8.380 nan 0.000 0.487 76 I N 3.877 124.470 120.570 0.040 0.000 2.512 76 I HA 0.297 4.472 4.170 0.008 0.000 0.287 76 I C -2.423 173.711 176.117 0.028 0.000 1.069 76 I CA -2.220 59.119 61.300 0.065 0.000 1.056 76 I CB 2.463 40.547 38.000 0.140 0.000 1.229 76 I HN 0.315 nan 8.210 nan 0.000 0.429 77 P HA 0.025 nan 4.420 nan 0.000 0.262 77 P C -0.719 176.557 177.300 -0.041 0.000 1.182 77 P CA 0.205 63.272 63.100 -0.055 0.000 0.761 77 P CB 0.521 32.200 31.700 -0.035 0.000 0.795 78 S N 2.898 118.555 115.700 -0.072 0.000 2.595 78 S HA 0.755 5.230 4.470 0.008 0.000 0.281 78 S C -0.948 173.609 174.600 -0.071 0.000 1.117 78 S CA -0.798 57.365 58.200 -0.062 0.000 0.873 78 S CB 1.217 64.385 63.200 -0.053 0.000 1.108 78 S HN 0.103 nan 8.310 nan 0.000 0.477 79 I N 1.999 122.524 120.570 -0.076 0.000 2.466 79 I HA 0.447 4.622 4.170 0.008 0.000 0.289 79 I C -0.881 175.194 176.117 -0.070 0.000 1.026 79 I CA -1.017 60.233 61.300 -0.083 0.000 1.078 79 I CB 1.626 39.551 38.000 -0.125 0.000 1.249 79 I HN 0.583 nan 8.210 nan 0.000 0.429 80 V N 7.166 127.066 119.914 -0.023 0.000 2.347 80 V HA 0.434 4.558 4.120 0.008 0.000 0.280 80 V C 0.398 176.508 176.094 0.027 0.000 1.021 80 V CA -0.576 61.725 62.300 0.001 0.000 0.847 80 V CB 1.812 33.654 31.823 0.032 0.000 0.990 80 V HN 0.439 nan 8.190 nan 0.000 0.444 81 I N 5.302 125.872 120.570 -0.000 0.000 2.441 81 I HA 0.342 4.517 4.170 0.008 0.000 0.287 81 I C 0.779 176.951 176.117 0.092 0.000 1.049 81 I CA 0.269 61.589 61.300 0.033 0.000 1.381 81 I CB 1.479 39.497 38.000 0.030 0.000 1.409 81 I HN 0.740 nan 8.210 nan 0.000 0.523 82 T N 2.141 116.783 114.554 0.148 0.000 2.932 82 T HA 0.605 4.960 4.350 0.008 0.000 0.289 82 T C 0.242 175.021 174.700 0.133 0.000 1.039 82 T CA -0.875 61.299 62.100 0.123 0.000 1.024 82 T CB 1.673 70.609 68.868 0.112 0.000 1.090 82 T HN 0.662 nan 8.240 nan 0.000 0.496 83 G N 0.327 109.180 108.800 0.088 0.000 2.491 83 G HA2 0.279 4.244 3.960 0.008 0.000 0.238 83 G HA3 0.279 4.244 3.960 0.008 0.000 0.238 83 G C -0.183 174.788 174.900 0.118 0.000 1.277 83 G CA -0.313 44.845 45.100 0.097 0.000 0.851 83 G HN 1.038 nan 8.290 nan 0.000 0.573 84 H N 0.221 119.321 119.070 0.050 0.000 3.070 84 H HA 0.314 4.875 4.556 0.008 0.000 0.313 84 H C 1.610 176.957 175.328 0.032 0.000 0.997 84 H CA 1.135 57.211 56.048 0.047 0.000 1.438 84 H CB 0.376 30.156 29.762 0.029 0.000 1.455 84 H HN 1.042 nan 8.280 nan 0.000 0.575 85 G N 4.315 112.860 108.800 -0.425 0.000 2.175 85 G HA2 -0.305 3.660 3.960 0.008 0.000 0.265 85 G HA3 -0.305 3.660 3.960 0.008 0.000 0.265 85 G C 0.254 175.068 174.900 -0.143 0.000 0.979 85 G CA 0.418 45.326 45.100 -0.319 0.000 0.663 85 G HN 0.808 nan 8.290 nan 0.000 0.533 86 D N 0.738 121.086 120.400 -0.087 0.000 2.435 86 D HA 0.423 5.068 4.640 0.008 0.000 0.230 86 D C 1.710 177.950 176.300 -0.100 0.000 1.215 86 D CA 0.124 54.084 54.000 -0.067 0.000 0.947 86 D CB 0.852 41.632 40.800 -0.033 0.000 1.048 86 D HN 0.072 nan 8.370 nan 0.000 0.512 87 V N 5.400 125.250 119.914 -0.106 0.000 2.323 87 V HA -0.094 4.031 4.120 0.008 0.000 0.244 87 V C -0.712 175.293 176.094 -0.147 0.000 1.041 87 V CA 1.036 63.254 62.300 -0.138 0.000 1.025 87 V CB -1.264 30.496 31.823 -0.105 0.000 0.656 87 V HN 0.448 nan 8.190 nan 0.000 0.451 88 P HA -0.176 nan 4.420 nan 0.000 0.216 88 P C 2.004 179.241 177.300 -0.104 0.000 1.153 88 P CA 1.558 64.602 63.100 -0.093 0.000 0.848 88 P CB -0.114 31.549 31.700 -0.062 0.000 0.787 89 M N -0.759 118.783 119.600 -0.096 0.000 2.080 89 M HA -0.207 4.278 4.480 0.008 0.000 0.260 89 M C 1.932 178.152 176.300 -0.134 0.000 1.068 89 M CA 2.278 57.527 55.300 -0.084 0.000 1.109 89 M CB -0.494 32.076 32.600 -0.050 0.000 1.342 89 M HN -0.104 nan 8.290 nan 0.000 0.405 90 A N -0.647 122.026 122.820 -0.245 0.000 1.902 90 A HA -0.119 4.206 4.320 0.008 0.000 0.217 90 A C 2.007 179.349 177.584 -0.405 0.000 1.181 90 A CA 1.808 53.549 52.037 -0.495 0.000 0.623 90 A CB -1.061 17.307 19.000 -1.053 0.000 0.818 90 A HN 0.413 nan 8.150 nan 0.000 0.443 91 V N 0.307 120.044 119.914 -0.295 0.000 2.343 91 V HA -0.201 3.924 4.120 0.008 0.000 0.247 91 V C 2.516 178.543 176.094 -0.113 0.000 1.051 91 V CA 2.091 64.279 62.300 -0.187 0.000 1.036 91 V CB -0.707 31.033 31.823 -0.138 0.000 0.654 91 V HN 0.499 nan 8.190 nan 0.000 0.451 92 E N 0.255 120.397 120.200 -0.097 0.000 2.150 92 E HA -0.108 4.247 4.350 0.008 0.000 0.193 92 E C 2.322 178.896 176.600 -0.044 0.000 0.985 92 E CA 1.339 57.703 56.400 -0.059 0.000 0.814 92 E CB -0.453 29.217 29.700 -0.049 0.000 0.752 92 E HN 0.580 nan 8.360 nan 0.000 0.466 93 A N 1.056 123.846 122.820 -0.050 0.000 1.898 93 A HA -0.144 4.180 4.320 0.008 0.000 0.216 93 A C 2.144 179.729 177.584 0.001 0.000 1.181 93 A CA 1.339 53.368 52.037 -0.014 0.000 0.620 93 A CB -0.264 18.743 19.000 0.011 0.000 0.819 93 A HN 0.104 nan 8.150 nan 0.000 0.442 94 M N -0.380 119.219 119.600 -0.002 0.000 2.175 94 M HA -0.056 4.429 4.480 0.008 0.000 0.264 94 M C 2.027 178.327 176.300 -0.000 0.000 1.063 94 M CA 1.801 57.114 55.300 0.022 0.000 1.119 94 M CB -1.225 31.398 32.600 0.040 0.000 1.377 94 M HN 0.549 nan 8.290 nan 0.000 0.415 95 K N 0.505 120.895 120.400 -0.016 0.000 2.147 95 K HA -0.045 4.280 4.320 0.008 0.000 0.205 95 K C 1.731 178.324 176.600 -0.012 0.000 1.049 95 K CA 1.414 57.692 56.287 -0.015 0.000 0.936 95 K CB -0.018 32.469 32.500 -0.022 0.000 0.722 95 K HN 0.241 nan 8.250 nan 0.000 0.446 96 A N -0.204 122.608 122.820 -0.013 0.000 2.206 96 A HA 0.177 4.502 4.320 0.008 0.000 0.211 96 A C 1.336 178.913 177.584 -0.011 0.000 1.158 96 A CA 0.913 52.944 52.037 -0.010 0.000 0.761 96 A CB -0.345 18.649 19.000 -0.009 0.000 0.801 96 A HN 0.578 nan 8.150 nan 0.000 0.473 97 G N -2.389 106.403 108.800 -0.013 0.000 2.168 97 G HA2 0.167 4.132 3.960 0.008 0.000 0.197 97 G HA3 0.167 4.132 3.960 0.008 0.000 0.197 97 G C 0.386 175.262 174.900 -0.040 0.000 0.997 97 G CA 0.082 45.167 45.100 -0.024 0.000 0.658 97 G HN 1.505 nan 8.290 nan 0.000 0.513 98 A N -0.039 122.767 122.820 -0.023 0.000 2.498 98 A HA 0.630 4.955 4.320 0.008 0.000 0.239 98 A C 1.713 179.266 177.584 -0.051 0.000 1.068 98 A CA 0.711 52.731 52.037 -0.030 0.000 0.766 98 A CB 0.717 19.723 19.000 0.011 0.000 1.003 98 A HN 0.996 nan 8.150 nan 0.000 0.497 99 V N 1.278 121.131 119.914 -0.102 0.000 2.427 99 V HA -0.028 4.097 4.120 0.008 0.000 0.248 99 V C 0.809 176.872 176.094 -0.051 0.000 1.051 99 V CA 2.439 64.654 62.300 -0.141 0.000 1.048 99 V CB -0.712 30.995 31.823 -0.193 0.000 0.666 99 V HN 0.992 nan 8.190 nan 0.000 0.456 100 D N -2.657 117.723 120.400 -0.034 0.000 2.710 100 D HA 0.329 4.974 4.640 0.008 0.000 0.276 100 D C -1.328 174.982 176.300 0.016 0.000 1.267 100 D CA -0.545 53.436 54.000 -0.030 0.000 0.772 100 D CB 1.784 42.506 40.800 -0.130 0.000 1.299 100 D HN 0.026 nan 8.370 nan 0.000 0.421 101 F N 0.011 119.931 119.950 -0.050 0.000 2.579 101 F HA 0.808 5.341 4.527 0.010 0.000 0.324 101 F C -0.979 174.787 175.800 -0.056 0.000 1.058 101 F CA -0.887 57.082 58.000 -0.052 0.000 0.944 101 F CB 1.253 40.234 39.000 -0.032 0.000 1.245 101 F HN 0.041 nan 8.300 nan 0.000 0.477 102 I N 2.085 122.619 120.570 -0.060 0.000 2.468 102 I HA 0.238 4.413 4.170 0.008 0.000 0.285 102 I C -0.567 175.636 176.117 0.144 0.000 1.039 102 I CA -0.528 60.683 61.300 -0.150 0.000 1.074 102 I CB 1.494 39.317 38.000 -0.296 0.000 1.228 102 I HN 0.860 nan 8.210 nan 0.000 0.436 103 E N 6.407 126.755 120.200 0.247 0.000 2.289 103 E HA 0.208 4.563 4.350 0.008 0.000 0.278 103 E C -0.539 176.257 176.600 0.326 0.000 1.032 103 E CA -0.492 56.095 56.400 0.312 0.000 0.854 103 E CB 1.097 30.991 29.700 0.324 0.000 1.046 103 E HN 0.400 nan 8.360 nan 0.000 0.409 104 K N 4.895 125.487 120.400 0.319 0.000 2.185 104 K HA 0.276 4.601 4.320 0.008 0.000 0.271 104 K C -2.320 174.389 176.600 0.182 0.000 1.013 104 K CA -1.658 54.785 56.287 0.260 0.000 0.943 104 K CB 0.906 33.515 32.500 0.182 0.000 0.998 104 K HN 0.387 nan 8.250 nan 0.000 0.468 105 P HA 0.185 nan 4.420 nan 0.000 0.279 105 P C -1.122 176.147 177.300 -0.052 0.000 1.252 105 P CA -0.406 62.602 63.100 -0.153 0.000 0.811 105 P CB 0.462 32.035 31.700 -0.212 0.000 1.035 106 F N -1.786 118.164 119.950 -0.000 0.000 2.603 106 F HA 0.617 5.150 4.527 0.009 0.000 0.317 106 F C -0.142 175.652 175.800 -0.010 0.000 1.066 106 F CA -1.402 56.596 58.000 -0.003 0.000 0.941 106 F CB 0.920 39.914 39.000 -0.011 0.000 1.291 106 F HN 0.070 nan 8.300 nan 0.000 0.472 107 E N 1.099 121.433 120.200 0.222 0.000 2.343 107 E HA 0.069 4.423 4.350 0.008 0.000 0.269 107 E C -0.039 176.716 176.600 0.258 0.000 1.047 107 E CA -0.162 56.323 56.400 0.142 0.000 0.874 107 E CB 1.088 30.844 29.700 0.093 0.000 1.033 107 E HN 0.653 nan 8.360 nan 0.000 0.409 108 D N 1.061 121.567 120.400 0.176 0.000 2.123 108 D HA -0.157 4.487 4.640 0.008 0.000 0.196 108 D C 1.892 178.270 176.300 0.131 0.000 0.992 108 D CA 2.070 56.179 54.000 0.182 0.000 0.833 108 D CB -0.284 40.588 40.800 0.120 0.000 0.954 108 D HN 0.598 nan 8.370 nan 0.000 0.455 109 T N -1.218 113.396 114.554 0.101 0.000 2.833 109 T HA -0.112 4.243 4.350 0.008 0.000 0.269 109 T C 2.190 176.925 174.700 0.059 0.000 1.054 109 T CA 0.969 63.116 62.100 0.079 0.000 1.135 109 T CB -0.683 68.222 68.868 0.062 0.000 0.869 109 T HN -0.014 nan 8.240 nan 0.000 0.466 110 V N 0.954 120.905 119.914 0.062 0.000 2.358 110 V HA -0.006 4.119 4.120 0.008 0.000 0.246 110 V C 2.497 178.554 176.094 -0.062 0.000 1.047 110 V CA 1.386 63.694 62.300 0.015 0.000 1.035 110 V CB -0.607 31.240 31.823 0.039 0.000 0.658 110 V HN 0.434 nan 8.190 nan 0.000 0.452 111 I N -0.263 120.248 120.570 -0.098 0.000 2.353 111 I HA -0.129 4.046 4.170 0.008 0.000 0.248 111 I C 2.021 178.038 176.117 -0.166 0.000 1.119 111 I CA 1.424 62.562 61.300 -0.269 0.000 1.417 111 I CB -0.229 37.469 38.000 -0.503 0.000 1.078 111 I HN 0.181 nan 8.210 nan 0.000 0.421 112 I N 0.407 120.938 120.570 -0.066 0.000 2.226 112 I HA -0.257 3.918 4.170 0.008 0.000 0.245 112 I C 2.319 178.478 176.117 0.070 0.000 1.100 112 I CA 1.219 62.521 61.300 0.004 0.000 1.374 112 I CB -0.522 37.569 38.000 0.151 0.000 1.057 112 I HN 0.242 nan 8.210 nan 0.000 0.413 113 E N 0.954 121.179 120.200 0.042 0.000 2.077 113 E HA -0.212 4.143 4.350 0.008 0.000 0.193 113 E C 2.354 178.958 176.600 0.007 0.000 0.989 113 E CA 1.449 57.873 56.400 0.040 0.000 0.800 113 E CB -0.241 29.470 29.700 0.018 0.000 0.746 113 E HN 0.522 nan 8.360 nan 0.000 0.452 114 A N 1.511 124.301 122.820 -0.049 0.000 1.902 114 A HA -0.158 4.167 4.320 0.008 0.000 0.217 114 A C 2.296 179.851 177.584 -0.048 0.000 1.181 114 A CA 1.119 53.110 52.037 -0.076 0.000 0.623 114 A CB -0.667 18.243 19.000 -0.150 0.000 0.818 114 A HN 0.142 nan 8.150 nan 0.000 0.443 115 I N -0.378 120.159 120.570 -0.056 0.000 2.226 115 I HA -0.264 3.911 4.170 0.008 0.000 0.245 115 I C 2.461 178.627 176.117 0.083 0.000 1.100 115 I CA 1.615 62.904 61.300 -0.019 0.000 1.374 115 I CB -0.471 37.455 38.000 -0.122 0.000 1.057 115 I HN 0.436 nan 8.210 nan 0.000 0.413 116 E N 0.381 120.674 120.200 0.155 0.000 2.110 116 E HA -0.240 4.115 4.350 0.008 0.000 0.193 116 E C 2.268 178.894 176.600 0.043 0.000 0.988 116 E CA 0.912 57.412 56.400 0.167 0.000 0.804 116 E CB -0.063 29.754 29.700 0.196 0.000 0.745 116 E HN 0.246 nan 8.360 nan 0.000 0.458 117 R N 0.755 121.276 120.500 0.035 0.000 2.081 117 R HA -0.066 4.278 4.340 0.008 0.000 0.235 117 R C 2.103 178.452 176.300 0.081 0.000 1.131 117 R CA 1.462 57.581 56.100 0.031 0.000 0.960 117 R CB -0.582 29.737 30.300 0.032 0.000 0.856 117 R HN 0.179 nan 8.270 nan 0.000 0.436 118 A N -0.276 122.583 122.820 0.066 0.000 1.969 118 A HA -0.148 4.176 4.320 0.008 0.000 0.218 118 A C 2.046 179.654 177.584 0.039 0.000 1.169 118 A CA 1.777 53.874 52.037 0.100 0.000 0.635 118 A CB -0.723 18.271 19.000 -0.009 0.000 0.810 118 A HN 0.478 nan 8.150 nan 0.000 0.445 119 S N -0.459 115.155 115.700 -0.144 0.000 2.447 119 S HA -0.119 4.355 4.470 0.008 0.000 0.233 119 S C 1.480 175.947 174.600 -0.222 0.000 1.006 119 S CA 1.402 59.358 58.200 -0.408 0.000 0.957 119 S CB -0.235 62.346 63.200 -1.032 0.000 0.773 119 S HN 0.474 nan 8.310 nan 0.000 0.507 120 E N 0.914 121.041 120.200 -0.122 0.000 2.347 120 E HA 0.006 4.361 4.350 0.008 0.000 0.196 120 E C 1.191 177.684 176.600 -0.177 0.000 1.008 120 E CA 0.693 57.007 56.400 -0.144 0.000 0.852 120 E CB -0.320 29.280 29.700 -0.167 0.000 0.783 120 E HN 0.796 nan 8.360 nan 0.000 0.505 121 H N -1.146 117.882 119.070 -0.070 0.000 2.551 121 H HA 0.175 4.736 4.556 0.009 0.000 0.266 121 H C -0.036 175.270 175.328 -0.037 0.000 0.977 121 H CA 0.029 56.051 56.048 -0.044 0.000 1.163 121 H CB 0.146 29.887 29.762 -0.036 0.000 1.381 121 H HN 0.035 nan 8.280 nan 0.000 0.581 122 L N 1.240 122.484 121.223 0.034 0.000 2.375 122 L HA 0.187 4.532 4.340 0.008 0.000 0.271 122 L C 0.530 177.408 176.870 0.013 0.000 1.107 122 L CA -0.924 53.930 54.840 0.023 0.000 0.806 122 L CB 1.059 43.117 42.059 -0.002 0.000 1.146 122 L HN 0.020 nan 8.230 nan 0.000 0.447 123 V N 0.000 119.929 119.914 0.024 0.000 2.409 123 V HA 0.000 4.125 4.120 0.008 0.000 0.244 123 V CA 0.000 62.311 62.300 0.018 0.000 1.235 123 V CB 0.000 31.835 31.823 0.020 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556